#------------------------------------------------------------------------------
#$Date: 2023-07-12 02:05:30 +0300 (Wed, 12 Jul 2023) $
#$Revision: 285162 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/34/7713428.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_7713428
loop_
_publ_author_name
'Song, Li-Cheng'
'Zhang, Zhen-Qing'
'Liu, Bei-Bei'
_publ_section_title
;
 Structural and functional biomimetics of [Fe]-hydrogenase featuring a
 mono-, di- or tetrasubstituted pyridine ligand with a fac-C, N,
 and S ligation.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9215
_journal_page_last               9228
_journal_paper_doi               10.1039/d3dt01285a
_journal_volume                  52
_journal_year                    2023
_chemical_formula_moiety         'C16 H12 Fe I N O3 S, 0.75(C H2 Cl2)'
_chemical_formula_sum            'C16.75 H13.5 Cl1.5 Fe I N O3 S'
_chemical_formula_weight         544.77
_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
_atom_sites_solution_primary     direct
_audit_creation_date             2023-05-26
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-06-02 deposited with the CCDC.	2023-06-23 downloaded from the CCDC.
;
_cell_angle_alpha                93.98(3)
_cell_angle_beta                 110.38(3)
_cell_angle_gamma                91.02(3)
_cell_formula_units_Z            4
_cell_length_a                   11.351(2)
_cell_length_b                   11.456(2)
_cell_length_c                   15.536(3)
_cell_measurement_reflns_used    5827
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.8148
_cell_measurement_theta_min      1.4028
_cell_volume                     1887.3(7)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      113.15
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_av_unetI/netI     0.0751
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22680
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.824
_diffrn_reflns_theta_min         2.179
_exptl_absorpt_coefficient_mu    2.774
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6304
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.917
_exptl_crystal_description       block
_exptl_crystal_F_000             1062
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.737
_refine_diff_density_min         -0.842
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.886
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         8887
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.886
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0312
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0201P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0665
_refine_ls_wR_factor_ref         0.0703
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5886
_reflns_number_total             8887
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt01285a2.cif
_cod_data_source_block           Complex1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_formula_sum        'C16.75 H13.50 Cl1.50 Fe I N O3 S'
_cod_database_code               7713428
_shelx_shelxl_version_number     2018/1
_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_max   0.921
_shelx_estimated_absorpt_t_min   0.874
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Fixed Sof: Cl3(0.5) Cl4(0.5) C34(0.5) H34A(0.5) H34B(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C11(H11A,H11B), C20(H20A,H20B), C27(H27A,H27B), C33(H33A,H33B),
 C34(H34A,H34B)
3.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C13(H13), C14(H14), C15(H15), C16(H16),
 C22(H22), C23(H23), C24(H24), C25(H25), C29(H29), C30(H30), C31(H31), C32(H32)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
I1 I 0.29765(2) 0.33701(2) 0.21831(2) 0.02660(7) Uani 1 1 d . . . . .
Fe1 Fe 0.06661(4) 0.21368(4) 0.14707(3) 0.01958(11) Uani 1 1 d . . . . .
S1 S 0.03940(8) 0.24461(7) 0.28877(6) 0.02248(19) Uani 1 1 d . . . . .
O1 O 0.2092(3) 0.0033(2) 0.19849(19) 0.0418(7) Uani 1 1 d . . . . .
O2 O 0.0935(2) 0.1849(2) -0.03365(19) 0.0397(7) Uani 1 1 d . . . . .
O3 O -0.1621(2) 0.1219(2) 0.01646(17) 0.0364(7) Uani 1 1 d . . . . .
N1 N -0.0319(2) 0.3611(2) 0.11952(18) 0.0206(6) Uani 1 1 d . . . . .
C1 C 0.1531(3) 0.0852(3) 0.1785(2) 0.0281(8) Uani 1 1 d . . . . .
C2 C 0.0856(3) 0.1978(3) 0.0379(2) 0.0236(8) Uani 1 1 d . . . . .
C3 C -0.0902(3) 0.1185(3) 0.0947(2) 0.0239(8) Uani 1 1 d . . . . .
C4 C -0.1251(3) 0.0398(3) 0.1590(2) 0.0253(8) Uani 1 1 d . . . . .
H4A H -0.184377 -0.024711 0.122295 0.030 Uiso 1 1 calc R . . . .
H4B H -0.048684 0.004980 0.200061 0.030 Uiso 1 1 calc R . . . .
C5 C -0.1855(3) 0.1126(3) 0.2159(2) 0.0216(7) Uani 1 1 d . . . . .
C6 C -0.3093(3) 0.0862(3) 0.2084(2) 0.0281(8) Uani 1 1 d . . . . .
H6 H -0.354080 0.020584 0.169101 0.034 Uiso 1 1 calc R . . . .
C7 C -0.3680(3) 0.1543(3) 0.2577(3) 0.0313(9) Uani 1 1 d . . . . .
H7 H -0.452337 0.135029 0.251857 0.038 Uiso 1 1 calc R . . . .
C8 C -0.3039(4) 0.2502(3) 0.3153(3) 0.0342(9) Uani 1 1 d . . . . .
H8 H -0.344712 0.297345 0.348149 0.041 Uiso 1 1 calc R . . . .
C9 C -0.1811(3) 0.2771(3) 0.3251(2) 0.0279(8) Uani 1 1 d . . . . .
H9 H -0.136115 0.341142 0.366277 0.033 Uiso 1 1 calc R . . . .
C10 C -0.1224(3) 0.2096(3) 0.2740(2) 0.0220(7) Uani 1 1 d . . . . .
C11 C 0.0345(3) 0.4035(3) 0.2851(2) 0.0216(7) Uani 1 1 d . . . . .
H11A H -0.004217 0.436562 0.328931 0.026 Uiso 1 1 calc R . . . .
H11B H 0.121123 0.438076 0.303516 0.026 Uiso 1 1 calc R . . . .
C12 C -0.0401(3) 0.4333(3) 0.1902(2) 0.0203(7) Uani 1 1 d . . . . .
C13 C -0.1141(3) 0.5301(3) 0.1760(3) 0.0270(8) Uani 1 1 d . . . . .
H13 H -0.121414 0.576411 0.226849 0.032 Uiso 1 1 calc R . . . .
C14 C -0.1769(3) 0.5586(3) 0.0872(3) 0.0314(9) Uani 1 1 d . . . . .
H14 H -0.225825 0.626062 0.076279 0.038 Uiso 1 1 calc R . . . .
C15 C -0.1676(3) 0.4875(3) 0.0144(3) 0.0322(9) Uani 1 1 d . . . . .
H15 H -0.209776 0.505337 -0.047342 0.039 Uiso 1 1 calc R . . . .
C16 C -0.0957(3) 0.3897(3) 0.0333(2) 0.0262(8) Uani 1 1 d . . . . .
H16 H -0.090985 0.340335 -0.017038 0.031 Uiso 1 1 calc R . . . .
I2 I 0.15778(2) 0.39980(2) 0.56024(2) 0.02196(6) Uani 1 1 d . . . . .
Fe2 Fe 0.37574(4) 0.30741(4) 0.67177(3) 0.01600(10) Uani 1 1 d . . . . .
S2 S 0.48936(7) 0.40275(7) 0.59865(5) 0.01756(17) Uani 1 1 d . . . . .
O4 O 0.4026(2) 0.5141(2) 0.80112(17) 0.0335(6) Uani 1 1 d . . . . .
O5 O 0.2255(2) 0.1986(2) 0.76622(18) 0.0317(6) Uani 1 1 d . . . . .
O6 O 0.5170(2) 0.1350(2) 0.77487(17) 0.0309(6) Uani 1 1 d . . . . .
N2 N 0.3615(2) 0.1757(2) 0.57442(17) 0.0163(6) Uani 1 1 d . . . . .
C17 C 0.3936(3) 0.4334(3) 0.7516(2) 0.0209(7) Uani 1 1 d . . . . .
C18 C 0.2828(3) 0.2384(3) 0.7265(2) 0.0214(7) Uani 1 1 d . . . . .
C19 C 0.5216(3) 0.2334(3) 0.7529(2) 0.0208(7) Uani 1 1 d . . . . .
C20 C 0.6483(3) 0.3036(3) 0.7892(2) 0.0255(8) Uani 1 1 d . . . . .
H20A H 0.635316 0.384441 0.809876 0.031 Uiso 1 1 calc R . . . .
H20B H 0.706381 0.267081 0.842837 0.031 Uiso 1 1 calc R . . . .
C21 C 0.7064(3) 0.3072(3) 0.7154(2) 0.0200(7) Uani 1 1 d . . . . .
C22 C 0.8290(3) 0.2707(3) 0.7339(3) 0.0276(8) Uani 1 1 d . . . . .
H22 H 0.872439 0.241385 0.791775 0.033 Uiso 1 1 calc R . . . .
C23 C 0.8883(3) 0.2759(3) 0.6707(3) 0.0322(9) Uani 1 1 d . . . . .
H23 H 0.970764 0.248344 0.684726 0.039 Uiso 1 1 calc R . . . .
C24 C 0.8287(3) 0.3211(3) 0.5868(3) 0.0320(9) Uani 1 1 d . . . . .
H24 H 0.870577 0.326289 0.543797 0.038 Uiso 1 1 calc R . . . .
C25 C 0.7064(3) 0.3588(3) 0.5662(2) 0.0248(8) Uani 1 1 d . . . . .
H25 H 0.664697 0.390601 0.509092 0.030 Uiso 1 1 calc R . . . .
C26 C 0.6460(3) 0.3498(3) 0.6292(2) 0.0187(7) Uani 1 1 d . . . . .
C27 C 0.4123(3) 0.3236(3) 0.4862(2) 0.0198(7) Uani 1 1 d . . . . .
H27A H 0.334178 0.362333 0.452626 0.024 Uiso 1 1 calc R . . . .
H27B H 0.468494 0.326098 0.449779 0.024 Uiso 1 1 calc R . . . .
C28 C 0.3811(3) 0.1987(3) 0.4955(2) 0.0182(7) Uani 1 1 d . . . . .
C29 C 0.3680(3) 0.1115(3) 0.4248(2) 0.0243(8) Uani 1 1 d . . . . .
H29 H 0.381225 0.130280 0.370163 0.029 Uiso 1 1 calc R . . . .
C30 C 0.3359(3) -0.0021(3) 0.4352(2) 0.0301(9) Uani 1 1 d . . . . .
H30 H 0.325875 -0.062460 0.387794 0.036 Uiso 1 1 calc R . . . .
C31 C 0.3185(3) -0.0262(3) 0.5159(3) 0.0291(9) Uani 1 1 d . . . . .
H31 H 0.297292 -0.103946 0.524854 0.035 Uiso 1 1 calc R . . . .
C32 C 0.3320(3) 0.0633(3) 0.5836(2) 0.0224(7) Uani 1 1 d . . . . .
H32 H 0.320110 0.045159 0.638854 0.027 Uiso 1 1 calc R . . . .
Cl1 Cl 0.41047(10) 0.13597(11) 1.01529(8) 0.0557(3) Uani 1 1 d . . . . .
Cl2 Cl 0.51805(12) 0.34629(12) 0.96941(8) 0.0611(3) Uani 1 1 d . . . . .
C33 C 0.5430(4) 0.2035(5) 1.0045(4) 0.086(2) Uani 1 1 d . . . . .
H33A H 0.568769 0.155509 0.959149 0.104 Uiso 1 1 calc R . . . .
H33B H 0.612978 0.206434 1.064541 0.104 Uiso 1 1 calc R . . . .
Cl3 Cl 0.0271(10) 0.0192(8) 0.5941(6) 0.0487(19) Uani 0.5 1 d . . P A -1
Cl4 Cl -0.0114(11) -0.0330(9) 0.4012(7) 0.059(2) Uani 0.5 1 d . . P A -1
C34 C -0.0002(7) 0.0776(7) 0.4854(5) 0.0363(19) Uani 0.5 1 d . . P A -1
H34A H -0.079061 0.120393 0.467944 0.044 Uiso 0.5 1 calc R . P A -1
H34B H 0.069697 0.133772 0.490564 0.044 Uiso 0.5 1 calc R . P A -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'
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'
I I -0.4742 1.8119 '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
S1 Fe1 I1 90.15(4) . . ?
N1 Fe1 I1 93.42(8) . . ?
N1 Fe1 S1 82.95(8) . . ?
C1 Fe1 I1 86.30(11) . . ?
C1 Fe1 S1 93.47(12) . . ?
C1 Fe1 N1 176.41(14) . . ?
C1 Fe1 C3 90.55(15) . . ?
C2 Fe1 I1 89.05(11) . . ?
C2 Fe1 S1 177.02(11) . . ?
C2 Fe1 N1 94.23(14) . . ?
C2 Fe1 C1 89.35(16) . . ?
C2 Fe1 C3 88.98(15) . . ?
C3 Fe1 I1 176.30(10) . . ?
C3 Fe1 S1 91.98(11) . . ?
C3 Fe1 N1 89.85(13) . . ?
C10 S1 Fe1 109.14(12) . . ?
C10 S1 C11 99.95(15) . . ?
C11 S1 Fe1 94.11(11) . . ?
C12 N1 Fe1 119.5(2) . . ?
C16 N1 Fe1 123.3(2) . . ?
C16 N1 C12 117.1(3) . . ?
O1 C1 Fe1 179.5(4) . . ?
O2 C2 Fe1 177.3(3) . . ?
O3 C3 Fe1 123.7(3) . . ?
O3 C3 C4 119.1(3) . . ?
C4 C3 Fe1 117.2(2) . . ?
C3 C4 H4A 109.9 . . ?
C3 C4 H4B 109.9 . . ?
H4A C4 H4B 108.3 . . ?
C5 C4 C3 108.9(3) . . ?
C5 C4 H4A 109.9 . . ?
C5 C4 H4B 109.9 . . ?
C6 C5 C4 120.0(3) . . ?
C10 C5 C4 121.8(3) . . ?
C10 C5 C6 118.2(3) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 C5 121.0(4) . . ?
C7 C6 H6 119.5 . . ?
C6 C7 H7 119.9 . . ?
C8 C7 C6 120.2(3) . . ?
C8 C7 H7 119.9 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.0(4) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 120.1 . . ?
C8 C9 C10 119.8(3) . . ?
C10 C9 H9 120.1 . . ?
C5 C10 S1 119.8(3) . . ?
C5 C10 C9 120.8(3) . . ?
C9 C10 S1 119.3(3) . . ?
S1 C11 H11A 109.7 . . ?
S1 C11 H11B 109.7 . . ?
H11A C11 H11B 108.2 . . ?
C12 C11 S1 109.9(2) . . ?
C12 C11 H11A 109.7 . . ?
C12 C11 H11B 109.7 . . ?
N1 C12 C11 116.7(3) . . ?
N1 C12 C13 122.4(3) . . ?
C13 C12 C11 120.9(3) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 C12 119.4(4) . . ?
C14 C13 H13 120.3 . . ?
C13 C14 H14 120.5 . . ?
C13 C14 C15 119.0(3) . . ?
C15 C14 H14 120.5 . . ?
C14 C15 H15 120.6 . . ?
C14 C15 C16 118.7(3) . . ?
C16 C15 H15 120.6 . . ?
N1 C16 C15 123.3(3) . . ?
N1 C16 H16 118.3 . . ?
C15 C16 H16 118.3 . . ?
S2 Fe2 I2 90.26(3) . . ?
N2 Fe2 I2 91.14(8) . . ?
N2 Fe2 S2 83.70(8) . . ?
C17 Fe2 I2 87.55(10) . . ?
C17 Fe2 S2 90.91(11) . . ?
C17 Fe2 N2 174.45(13) . . ?
C17 Fe2 C19 93.66(14) . . ?
C18 Fe2 I2 87.37(11) . . ?
C18 Fe2 S2 177.45(11) . . ?
C18 Fe2 N2 97.27(13) . . ?
C18 Fe2 C17 88.06(15) . . ?
C18 Fe2 C19 88.46(14) . . ?
C19 Fe2 I2 175.62(10) . . ?
C19 Fe2 S2 93.94(10) . . ?
C19 Fe2 N2 88.05(12) . . ?
C26 S2 Fe2 110.87(11) . . ?
C26 S2 C27 101.09(15) . . ?
C27 S2 Fe2 95.53(11) . . ?
C28 N2 Fe2 119.9(2) . . ?
C32 N2 Fe2 122.7(2) . . ?
C32 N2 C28 117.4(3) . . ?
O4 C17 Fe2 178.6(3) . . ?
O5 C18 Fe2 175.9(3) . . ?
O6 C19 Fe2 122.9(2) . . ?
O6 C19 C20 118.9(3) . . ?
C20 C19 Fe2 118.2(2) . . ?
C19 C20 H20A 109.4 . . ?
C19 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
C21 C20 C19 111.0(3) . . ?
C21 C20 H20A 109.4 . . ?
C21 C20 H20B 109.4 . . ?
C22 C21 C20 119.2(3) . . ?
C22 C21 C26 117.1(3) . . ?
C26 C21 C20 123.7(3) . . ?
C21 C22 H22 119.1 . . ?
C23 C22 C21 121.7(3) . . ?
C23 C22 H22 119.1 . . ?
C22 C23 H23 119.7 . . ?
C22 C23 C24 120.5(3) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 H24 120.4 . . ?
C23 C24 C25 119.2(3) . . ?
C25 C24 H24 120.4 . . ?
C24 C25 H25 120.1 . . ?
C26 C25 C24 119.8(3) . . ?
C26 C25 H25 120.1 . . ?
C21 C26 S2 121.1(3) . . ?
C25 C26 S2 117.3(3) . . ?
C25 C26 C21 121.5(3) . . ?
S2 C27 H27A 109.4 . . ?
S2 C27 H27B 109.4 . . ?
H27A C27 H27B 108.0 . . ?
C28 C27 S2 111.3(2) . . ?
C28 C27 H27A 109.4 . . ?
C28 C27 H27B 109.4 . . ?
N2 C28 C27 116.6(3) . . ?
N2 C28 C29 122.1(3) . . ?
C29 C28 C27 121.2(3) . . ?
C28 C29 H29 120.3 . . ?
C30 C29 C28 119.4(3) . . ?
C30 C29 H29 120.3 . . ?
C29 C30 H30 120.6 . . ?
C31 C30 C29 118.7(3) . . ?
C31 C30 H30 120.6 . . ?
C30 C31 H31 120.2 . . ?
C30 C31 C32 119.7(3) . . ?
C32 C31 H31 120.2 . . ?
N2 C32 C31 122.7(3) . . ?
N2 C32 H32 118.6 . . ?
C31 C32 H32 118.6 . . ?
Cl1 C33 Cl2 113.2(3) . . ?
Cl1 C33 H33A 108.9 . . ?
Cl1 C33 H33B 108.9 . . ?
Cl2 C33 H33A 108.9 . . ?
Cl2 C33 H33B 108.9 . . ?
H33A C33 H33B 107.7 . . ?
Cl3 C34 H34A 109.5 . . ?
Cl3 C34 H34B 109.5 . . ?
Cl4 C34 Cl3 110.7(7) . . ?
Cl4 C34 H34A 109.5 . . ?
Cl4 C34 H34B 109.5 . . ?
H34A C34 H34B 108.1 . . ?
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
I1 Fe1 2.7800(11) . ?
Fe1 S1 2.3317(11) . ?
Fe1 N1 2.029(3) . ?
Fe1 C1 1.785(4) . ?
Fe1 C2 1.780(4) . ?
Fe1 C3 1.954(3) . ?
S1 C10 1.803(3) . ?
S1 C11 1.826(3) . ?
O1 C1 1.143(4) . ?
O2 C2 1.146(4) . ?
O3 C3 1.210(4) . ?
N1 C12 1.359(4) . ?
N1 C16 1.349(4) . ?
C3 C4 1.536(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.512(5) . ?
C5 C6 1.395(4) . ?
C5 C10 1.394(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.389(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.385(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.375(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.405(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.488(4) . ?
C12 C13 1.387(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.379(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.383(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.385(5) . ?
C16 H16 0.9500 . ?
I2 Fe2 2.7579(11) . ?
Fe2 S2 2.2999(11) . ?
Fe2 N2 2.024(3) . ?
Fe2 C17 1.797(4) . ?
Fe2 C18 1.774(4) . ?
Fe2 C19 1.948(3) . ?
S2 C26 1.801(3) . ?
S2 C27 1.824(3) . ?
O4 C17 1.140(4) . ?
O5 C18 1.149(4) . ?
O6 C19 1.206(4) . ?
N2 C28 1.362(4) . ?
N2 C32 1.354(4) . ?
C19 C20 1.537(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.511(5) . ?
C21 C22 1.397(4) . ?
C21 C26 1.401(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.374(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.384(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.396(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.385(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.497(4) . ?
C28 C29 1.398(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.381(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.380(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.384(5) . ?
C32 H32 0.9500 . ?
Cl1 C33 1.744(5) . ?
Cl2 C33 1.757(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
Cl3 C34 1.787(11) . ?
Cl4 C34 1.727(13) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
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
Fe1 S1 C10 C5 39.9(3) . . . . ?
Fe1 S1 C10 C9 -143.5(2) . . . . ?
Fe1 S1 C11 C12 40.8(2) . . . . ?
Fe1 N1 C12 C11 5.1(4) . . . . ?
Fe1 N1 C12 C13 -174.7(2) . . . . ?
Fe1 N1 C16 C15 176.9(3) . . . . ?
Fe1 C3 C4 C5 81.5(3) . . . . ?
S1 C11 C12 N1 -34.7(4) . . . . ?
S1 C11 C12 C13 145.1(3) . . . . ?
O3 C3 C4 C5 -95.8(4) . . . . ?
N1 C12 C13 C14 -3.5(5) . . . . ?
C3 C4 C5 C6 118.2(3) . . . . ?
C3 C4 C5 C10 -59.4(4) . . . . ?
C4 C5 C6 C7 -177.9(3) . . . . ?
C4 C5 C10 S1 -4.4(4) . . . . ?
C4 C5 C10 C9 179.0(3) . . . . ?
C5 C6 C7 C8 0.0(5) . . . . ?
C6 C5 C10 S1 178.0(2) . . . . ?
C6 C5 C10 C9 1.4(5) . . . . ?
C6 C7 C8 C9 -1.1(6) . . . . ?
C7 C8 C9 C10 2.3(5) . . . . ?
C8 C9 C10 S1 -179.1(3) . . . . ?
C8 C9 C10 C5 -2.5(5) . . . . ?
C10 S1 C11 C12 -69.4(3) . . . . ?
C10 C5 C6 C7 -0.2(5) . . . . ?
C11 S1 C10 C5 137.8(3) . . . . ?
C11 S1 C10 C9 -45.6(3) . . . . ?
C11 C12 C13 C14 176.7(3) . . . . ?
C12 N1 C16 C15 -0.1(5) . . . . ?
C12 C13 C14 C15 2.0(5) . . . . ?
C13 C14 C15 C16 0.2(5) . . . . ?
C14 C15 C16 N1 -1.2(5) . . . . ?
C16 N1 C12 C11 -177.8(3) . . . . ?
C16 N1 C12 C13 2.4(5) . . . . ?
Fe2 S2 C26 C21 -29.9(3) . . . . ?
Fe2 S2 C26 C25 153.5(2) . . . . ?
Fe2 S2 C27 C28 -35.6(2) . . . . ?
Fe2 N2 C28 C27 -0.1(4) . . . . ?
Fe2 N2 C28 C29 -177.7(2) . . . . ?
Fe2 N2 C32 C31 178.0(2) . . . . ?
Fe2 C19 C20 C21 -76.2(3) . . . . ?
S2 C27 C28 N2 27.4(3) . . . . ?
S2 C27 C28 C29 -155.0(2) . . . . ?
O6 C19 C20 C21 103.0(4) . . . . ?
N2 C28 C29 C30 -0.8(5) . . . . ?
C19 C20 C21 C22 -125.8(3) . . . . ?
C19 C20 C21 C26 56.7(4) . . . . ?
C20 C21 C22 C23 -177.7(3) . . . . ?
C20 C21 C26 S2 -0.9(4) . . . . ?
C20 C21 C26 C25 175.5(3) . . . . ?
C21 C22 C23 C24 1.8(5) . . . . ?
C22 C21 C26 S2 -178.5(2) . . . . ?
C22 C21 C26 C25 -2.0(5) . . . . ?
C22 C23 C24 C25 -1.5(5) . . . . ?
C23 C24 C25 C26 -0.6(5) . . . . ?
C24 C25 C26 S2 178.9(3) . . . . ?
C24 C25 C26 C21 2.3(5) . . . . ?
C26 S2 C27 C28 76.9(3) . . . . ?
C26 C21 C22 C23 0.0(5) . . . . ?
C27 S2 C26 C21 -130.3(3) . . . . ?
C27 S2 C26 C25 53.1(3) . . . . ?
C27 C28 C29 C30 -178.3(3) . . . . ?
C28 N2 C32 C31 -1.6(5) . . . . ?
C28 C29 C30 C31 -0.5(5) . . . . ?
C29 C30 C31 C32 0.8(5) . . . . ?
C30 C31 C32 N2 0.3(5) . . . . ?
C32 N2 C28 C27 179.4(3) . . . . ?
C32 N2 C28 C29 1.8(4) . . . . ?
