#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/04/4330453.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_4330453
loop_
_publ_author_name
'Erwan Galardon'
'Thomas Roger'
'Patrick Deschamps'
'Pascal Roussel'
'Alain Tomas'
'Isabelle Artaud'
_publ_section_title
;
 Synthesis of a FeIISH Complex Stabilized by an Intramolecular N-H...S
 Hydrogen Bond, Which Acts as a H2S Donor
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10068
_journal_page_last               10070
_journal_paper_doi               10.1021/ic300952d
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C55.5 H57 B Cl2 Fe N6 O S'
_chemical_formula_weight         993.69
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.5890(10)
_cell_angle_beta                 104.0310(10)
_cell_angle_gamma                109.7940(10)
_cell_formula_units_Z            2
_cell_length_a                   11.5670(3)
_cell_length_b                   13.1673(3)
_cell_length_c                   17.9318(4)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.
_cell_measurement_theta_min      1.2
_cell_volume                     2474.98(10)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    ORTEP(III)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.879
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       'φ & 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  0.0288
_diffrn_reflns_av_sigmaI/netI    0.0298
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            55702
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.49
_diffrn_reflns_theta_min         1.18
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.502
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_correction_T_min  0.914
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1042
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.138
_refine_diff_density_min         -1.046
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     598
_refine_ls_number_reflns         13260
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0504
_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)+(0.0590P)²+3.4538P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1272
_refine_ls_wR_factor_ref         0.1360
_reflns_number_gt                11109
_reflns_number_total             13260
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300952d_si_001.cif
_cod_data_source_block           erw
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C55.50 H57 B Cl2 Fe N6 O S'
_cod_database_code               4330453
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Fe1 Fe 0.34040(3) 0.41043(2) 0.305366(15) 0.01560(7) Uani 1 1 d .
S1 S 0.37902(5) 0.36598(5) 0.43506(3) 0.02375(11) Uani 1 1 d D
H52 H 0.391(6) 0.280(4) 0.429(3) 0.14(2) Uiso 1 1 d D
O1 O -0.14191(14) 0.19887(15) 0.35187(9) 0.0290(3) Uani 1 1 d .
N1 N 0.06640(16) 0.26480(15) 0.35061(9) 0.0199(3) Uani 1 1 d .
H1 H 0.1450 0.2954 0.3800 0.024 Uiso 1 1 calc R
N2 N 0.14240(15) 0.30500(13) 0.24271(9) 0.0166(3) Uani 1 1 d .
N3 N 0.30007(16) 0.46729(13) 0.18921(9) 0.0172(3) Uani 1 1 d .
N4 N 0.53796(16) 0.48802(14) 0.29523(10) 0.0194(3) Uani 1 1 d .
N5 N 0.30781(17) 0.56139(14) 0.32843(10) 0.0204(3) Uani 1 1 d .
N6 N 0.39990(16) 0.27126(14) 0.27401(9) 0.0190(3) Uani 1 1 d .
C1 C -0.0303(2) 0.24586(18) 0.38617(12) 0.0220(4) Uani 1 1 d .
C2 C 0.0124(2) 0.2883(2) 0.47293(13) 0.0280(5) Uani 1 1 d .
C3 C 0.0978(2) 0.4086(2) 0.48766(13) 0.0299(5) Uani 1 1 d .
H3A H 0.1172 0.4351 0.5425 0.045 Uiso 1 1 calc R
H3B H 0.0536 0.4507 0.4559 0.045 Uiso 1 1 calc R
H3C H 0.1773 0.4171 0.4739 0.045 Uiso 1 1 calc R
C4 C -0.1070(3) 0.2751(3) 0.50039(17) 0.0537(9) Uani 1 1 d .
H4A H -0.1618 0.1982 0.4916 0.081 Uiso 1 1 calc R
H4B H -0.1536 0.3176 0.4714 0.081 Uiso 1 1 calc R
H4C H -0.0817 0.3010 0.5558 0.081 Uiso 1 1 calc R
C5 C 0.0845(3) 0.2205(2) 0.51674(14) 0.0362(6) Uani 1 1 d .
H5A H 0.1629 0.2322 0.5008 0.054 Uiso 1 1 calc R
H5B H 0.0307 0.1433 0.5049 0.054 Uiso 1 1 calc R
H5C H 0.1061 0.2424 0.5725 0.054 Uiso 1 1 calc R
C6 C 0.05032(19) 0.23947(16) 0.27153(11) 0.0180(4) Uani 1 1 d .
C7 C -0.0530(2) 0.15307(17) 0.22588(12) 0.0210(4) Uani 1 1 d .
H7 H -0.1154 0.1066 0.2479 0.025 Uiso 1 1 calc R
C8 C -0.0623(2) 0.13672(17) 0.14788(12) 0.0229(4) Uani 1 1 d .
H8 H -0.1305 0.0774 0.1157 0.027 Uiso 1 1 calc R
C9 C 0.0282(2) 0.20706(17) 0.11662(11) 0.0216(4) Uani 1 1 d .
H9 H 0.0211 0.1986 0.0627 0.026 Uiso 1 1 calc R
C10 C 0.12882(19) 0.28958(16) 0.16561(11) 0.0177(4) Uani 1 1 d .
C11 C 0.23025(19) 0.36784(16) 0.13442(11) 0.0195(4) Uani 1 1 d .
H11A H 0.2904 0.3330 0.1260 0.023 Uiso 1 1 calc R
H11B H 0.1901 0.3866 0.0840 0.023 Uiso 1 1 calc R
C12 C 0.4220(2) 0.53193(17) 0.17324(12) 0.0213(4) Uani 1 1 d .
H12A H 0.4464 0.6092 0.1934 0.026 Uiso 1 1 calc R
H12B H 0.4111 0.5274 0.1166 0.026 Uiso 1 1 calc R
C13 C 0.5270(2) 0.49032(17) 0.21095(11) 0.0219(4) Uani 1 1 d .
H13A H 0.5077 0.4162 0.1862 0.026 Uiso 1 1 calc R
H13B H 0.6091 0.5381 0.2033 0.026 Uiso 1 1 calc R
C14 C 0.2198(2) 0.53400(17) 0.18957(11) 0.0207(4) Uani 1 1 d .
H14A H 0.1298 0.4859 0.1811 0.025 Uiso 1 1 calc R
H14B H 0.2249 0.5800 0.1469 0.025 Uiso 1 1 calc R
C15 C 0.26367(19) 0.60495(16) 0.26558(12) 0.0200(4) Uani 1 1 d .
5C16 C 0.2554(2) 0.70750(18) 0.27041(14) 0.0258(4) Uani 1 1 d .
H16 H 0.2236 0.7361 0.2251 0.031 Uiso 1 1 calc R
C17 C 0.2943(2) 0.76724(19) 0.34248(15) 0.0304(5) Uani 1 1 d .
H17 H 0.2896 0.8376 0.3474 0.037 Uiso 1 1 calc R
C18 C 0.3403(2) 0.72332(19) 0.40736(14) 0.0280(5) Uani 1 1 d .
H18 H 0.3677 0.7631 0.4574 0.034 Uiso 1 1 calc R
C19 C 0.3455(2) 0.62070(18) 0.39811(12) 0.0236(4) Uani 1 1 d .
H19 H 0.3770 0.5907 0.4427 0.028 Uiso 1 1 calc R
C20 C 0.6094(2) 0.59816(18) 0.33775(13) 0.0258(4) Uani 1 1 d .
H20A H 0.6126 0.5957 0.3928 0.039 Uiso 1 1 calc R
H20B H 0.5667 0.6480 0.3168 0.039 Uiso 1 1 calc R
H20C H 0.6964 0.6237 0.3319 0.039 Uiso 1 1 calc R
C21 C 0.60625(19) 0.41522(18) 0.32582(12) 0.0236(4) Uani 1 1 d .
H21A H 0.6283 0.4252 0.3831 0.028 Uiso 1 1 calc R
H21B H 0.6867 0.4350 0.3101 0.028 Uiso 1 1 calc R
C22 C 0.5272(2) 0.29774(18) 0.29672(12) 0.0222(4) Uani 1 1 d .
C23 C 0.5850(2) 0.2211(2) 0.29678(15) 0.0309(5) Uani 1 1 d .
H23 H 0.6752 0.2423 0.3135 0.037 Uiso 1 1 calc R
C24 C 0.5095(3) 0.1136(2) 0.27221(16) 0.0363(6) Uani 1 1 d .
H24 H 0.5471 0.0597 0.2717 0.044 Uiso 1 1 calc R
C25 C 0.3784(2) 0.08528(19) 0.24823(14) 0.0307(5) Uani 1 1 d .
H25 H 0.3244 0.0118 0.2308 0.037 Uiso 1 1 calc R
C26 C 0.3275(2) 0.16596(17) 0.25020(12) 0.0227(4) Uani 1 1 d .
H26 H 0.2375 0.1463 0.2340 0.027 Uiso 1 1 calc R
C27 C 0.5819(3) 0.9037(2) 0.12038(19) 0.0464(7) Uani 1 1 d .
H27A H 0.6711 0.9065 0.1371 0.056 Uiso 1 1 calc R
H27B H 0.5399 0.8555 0.0708 0.056 Uiso 1 1 calc R
Cl1 Cl 0.50280(6) 0.84743(5) 0.19048(4) 0.03485(14) Uani 1 1 d .
Cl2 Cl 0.58214(8) 1.03331(6) 0.10546(5) 0.0524(2) Uani 1 1 d .
B1 B 0.1037(2) 0.27282(18) -0.13503(12) 0.0185(4) Uani 1 1 d .
C28 C -0.01778(19) 0.25054(16) -0.09652(11) 0.0184(4) Uani 1 1 d .
C29 C -0.1053(2) 0.14657(17) -0.09348(12) 0.0236(4) Uani 1 1 d .
H29 H -0.0954 0.0845 -0.1154 0.028 Uiso 1 1 calc R
C30 C -0.2056(2) 0.13111(18) -0.05970(13) 0.0266(4) Uani 1 1 d .
H30 H -0.2637 0.0597 -0.0606 0.032 Uiso 1 1 calc R
C31 C -0.2211(2) 0.21824(19) -0.02505(13) 0.0263(4) Uani 1 1 d .
H31 H -0.2893 0.2077 -0.0019 0.032 Uiso 1 1 calc R
C32 C -0.1352(2) 0.32208(17) -0.02450(12) 0.0240(4) Uani 1 1 d .
H32 H -0.1433 0.3831 0.0002 0.029 Uiso 1 1 calc R
C33 C -0.0375(2) 0.33667(16) -0.06005(11) 0.0204(4) Uani 1 1 d .
H33 H 0.0189 0.4086 -0.0597 0.024 Uiso 1 1 calc R
C34 C 0.2260(2) 0.26747(16) -0.06717(11) 0.0189(4) Uani 1 1 d .
C35 C 0.2092(2) 0.18171(16) -0.02097(12) 0.0220(4) Uani 1 1 d .
H35 H 0.1268 0.1276 -0.0300 0.026 Uiso 1 1 calc R
C36 C 0.3082(2) 0.17292(18) 0.03722(12) 0.0261(4) Uani 1 1 d .
H36 H 0.2920 0.1139 0.0673 0.031 Uiso 1 1 calc R
C37 C 0.4301(2) 0.24941(19) 0.05182(13) 0.0272(5) Uani 1 1 d .
H37 H 0.4975 0.2441 0.0922 0.033 Uiso 1 1 calc R
C38 C 0.4521(2) 0.33391(19) 0.00657(13) 0.0266(4) Uani 1 1 d .
H38 H 0.5354 0.3865 0.0151 0.032 Uiso 1 1 calc R
C39 C 0.3513(2) 0.34152(17) -0.05162(12) 0.0226(4) Uani 1 1 d .
H39 H 0.3686 0.3999 -0.0821 0.027 Uiso 1 1 calc R
C40 C 0.0757(2) 0.18245(16) -0.20860(11) 0.0217(4) Uani 1 1 d .
C41 C -0.0450(2) 0.11663(18) -0.25423(12) 0.0273(4) Uani 1 1 d .
H41 H -0.1181 0.1193 -0.2402 0.033 Uiso 1 1 calc R
C42 C -0.0625(3) 0.04707(19) -0.31972(13) 0.0321(5) Uani 1 1 d .
H42 H -0.1463 0.0030 -0.3487 0.039 Uiso 1 1 calc R
C43 C 0.0414(3) 0.04230(19) -0.34235(13) 0.0333(5) Uani 1 1 d .
H43 H 0.0300 -0.0050 -0.3866 0.040 Uiso 1 1 calc R
C44 C 0.1627(3) 0.1075(2) -0.29955(13) 0.0325(5) Uani 1 1 d .
H44 H 0.2352 0.1057 -0.3148 0.039 Uiso 1 1 calc R
C45 C 0.1786(2) 0.17572(18) -0.23420(12) 0.0259(4) Uani 1 1 d .
H45 H 0.2627 0.2196 -0.2057 0.031 Uiso 1 1 calc R
C46 C 0.12918(19) 0.39173(16) -0.16851(11) 0.0187(4) Uani 1 1 d .
C47 C 0.0724(2) 0.39907(18) -0.24592(12) 0.0230(4) Uani 1 1 d .
H47 H 0.0283 0.3340 -0.2807 0.028 Uiso 1 1 calc R
C48 C 0.0782(2) 0.4981(2) -0.27373(14) 0.0286(5) Uani 1 1 d .
H48 H 0.0366 0.4991 -0.3262 0.034 Uiso 1 1 calc R
C49 C 0.1441(2) 0.59480(19) -0.22538(15) 0.0300(5) Uani 1 1 d .
H49 H 0.1482 0.6623 -0.2442 0.036 Uiso 1 1 calc R
C50 C 0.2042(2) 0.59163(17) -0.14913(14) 0.0264(4) Uani 1 1 d .
H50 H 0.2512 0.6574 -0.1155 0.032 Uiso 1 1 calc R
C51 C 0.1957(2) 0.49202(17) -0.12160(12) 0.0221(4) Uani 1 1 d .
H51 H 0.2368 0.4919 -0.0689 0.027 Uiso 1 1 calc R
C100 C 0.4060(2) 0.0737(2) 0.44129(15) 0.0331(5) Uiso 1 1 d .
C200 C 0.3369(4) 0.0161(4) 0.5793(3) 0.0748(11) Uiso 1 1 d .
C300 C 0.3091(5) 0.0793(4) 0.5241(3) 0.0832(13) Uiso 1 1 d .
C400 C 0.5000 0.0000 0.5000 0.0844(19) Uiso 1 2 d S
C500 C 0.5285(6) 0.0250(4) 0.4532(3) 0.1024(19) 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'
B B 0.0013 0.0007 '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'
Fe Fe 0.3463 0.8444 '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'
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
N5 Fe1 N4 96.62(6) . .
N5 Fe1 N2 99.35(6) . .
N4 Fe1 N2 144.79(6) . .
N5 Fe1 N3 76.08(6) . .
N4 Fe1 N3 80.04(6) . .
N2 Fe1 N3 73.72(6) . .
N5 Fe1 N6 170.77(6) . .
N4 Fe1 N6 74.65(6) . .
N2 Fe1 N6 86.61(6) . .
N3 Fe1 N6 99.07(6) . .
N5 Fe1 S1 97.68(5) . .
N4 Fe1 S1 101.30(5) . .
N2 Fe1 S1 107.35(4) . .
N3 Fe1 S1 173.75(5) . .
N6 Fe1 S1 87.17(5) . .
Fe1 S1 H52 104(3) . .
C1 N1 C6 125.44(17) . .
C1 N1 H1 117.3 . .
C6 N1 H1 117.3 . .
C6 N2 C10 118.07(17) . .
C6 N2 Fe1 128.76(13) . .
C10 N2 Fe1 111.29(13) . .
C11 N3 C14 110.85(16) . .
C11 N3 C12 112.18(15) . .
C14 N3 C12 110.74(16) . .
C11 N3 Fe1 105.33(11) . .
C14 N3 Fe1 108.27(11) . .
C12 N3 Fe1 109.24(12) . .
C21 N4 C20 108.61(16) . .
C21 N4 C13 109.77(16) . .
C20 N4 C13 110.56(16) . .
C21 N4 Fe1 106.04(12) . .
C20 N4 Fe1 115.69(13) . .
C13 N4 Fe1 105.99(12) . .
C19 N5 C15 118.11(18) . .
C19 N5 Fe1 125.27(14) . .
C15 N5 Fe1 115.84(13) . .
C22 N6 C26 117.80(18) . .
C22 N6 Fe1 111.91(13) . .
C26 N6 Fe1 129.06(14) . .
O1 C1 N1 122.68(19) . .
O1 C1 C2 122.09(19) . .
N1 C1 C2 115.23(18) . .
C5 C2 C3 110.01(19) . .
C5 C2 C4 109.9(2) . .
C3 C2 C4 108.9(2) . .
C5 C2 C1 108.40(19) . .
C3 C2 C1 111.28(18) . .
C4 C2 C1 108.27(19) . .
C2 C3 H3A 109.5 . .
C2 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C2 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C2 C4 H4A 109.5 . .
C2 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C2 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C2 C5 H5A 109.5 . .
C2 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C2 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
N2 C6 C7 122.39(18) . .
N2 C6 N1 114.88(17) . .
C7 C6 N1 122.73(18) . .
C8 C7 C6 118.33(19) . .
C8 C7 H7 120.8 . .
C6 C7 H7 120.8 . .
C7 C8 C9 119.88(19) . .
C7 C8 H8 120.1 . .
C9 C8 H8 120.1 . .
C10 C9 C8 118.45(18) . .
C10 C9 H9 120.8 . .
C8 C9 H9 120.8 . .
N2 C10 C9 122.74(18) . .
N2 C10 C11 116.83(17) . .
C9 C10 C11 120.43(17) . .
N3 C11 C10 110.22(15) . .
N3 C11 H11A 109.6 . .
C10 C11 H11A 109.6 . .
N3 C11 H11B 109.6 . .
C10 C11 H11B 109.6 . .
H11A C11 H11B 108.1 . .
N3 C12 C13 110.76(16) . .
N3 C12 H12A 109.5 . .
C13 C12 H12A 109.5 . .
N3 C12 H12B 109.5 . .
C13 C12 H12B 109.5 . .
H12A C12 H12B 108.1 . .
N4 C13 C12 110.40(16) . .
N4 C13 H13A 109.6 . .
C12 C13 H13A 109.6 . .
N4 C13 H13B 109.6 . .
C12 C13 H13B 109.6 . .
H13A C13 H13B 108.1 . .
N3 C14 C15 110.36(16) . .
N3 C14 H14A 109.6 . .
C15 C14 H14A 109.6 . .
N3 C14 H14B 109.6 . .
C15 C14 H14B 109.6 . .
H14A C14 H14B 108.1 . .
N5 C15 C16 122.46(19) . .
N5 C15 C14 115.80(17) . .
C16 C15 C14 121.72(19) . .
C17 C16 C15 118.7(2) . .
C17 C16 H16 120.7 . .
C15 C16 H16 120.7 . .
C16 C17 C18 119.3(2) . .
C16 C17 H17 120.4 . .
C18 C17 H17 120.4 . .
C19 C18 C17 118.8(2) . .
C19 C18 H18 120.6 . .
C17 C18 H18 120.6 . .
N5 C19 C18 122.7(2) . .
N5 C19 H19 118.7 . .
C18 C19 H19 118.7 . .
N4 C20 H20A 109.5 . .
N4 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
N4 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
N4 C21 C22 111.75(17) . .
N4 C21 H21A 109.3 . .
C22 C21 H21A 109.3 . .
N4 C21 H21B 109.3 . .
C22 C21 H21B 109.3 . .
H21A C21 H21B 107.9 . .
N6 C22 C23 122.5(2) . .
N6 C22 C21 116.99(18) . .
C23 C22 C21 120.46(19) . .
C24 C23 C22 119.0(2) . .
C24 C23 H23 120.5 . .
C22 C23 H23 120.5 . .
C23 C24 C25 119.2(2) . .
C23 C24 H24 120.4 . .
C25 C24 H24 120.4 . .
C26 C25 C24 118.6(2) . .
C26 C25 H25 120.7 . .
C24 C25 H25 120.7 . .
N6 C26 C25 122.9(2) . .
N6 C26 H26 118.5 . .
C25 C26 H26 118.5 . .
Cl2 C27 Cl1 113.06(15) . .
Cl2 C27 H27A 109.0 . .
Cl1 C27 H27A 109.0 . .
Cl2 C27 H27B 109.0 . .
Cl1 C27 H27B 109.0 . .
H27A C27 H27B 107.8 . .
C40 B1 C46 106.96(15) . .
C40 B1 C34 107.84(16) . .
C46 B1 C34 113.88(16) . .
C40 B1 C28 113.55(17) . .
C46 B1 C28 107.06(16) . .
C34 B1 C28 107.70(15) . .
C33 C28 C29 114.33(19) . .
C33 C28 B1 121.10(17) . .
C29 C28 B1 124.50(18) . .
C30 C29 C28 122.8(2) . .
C30 C29 H29 118.6 . .
C28 C29 H29 118.6 . .
C31 C30 C29 120.6(2) . .
C31 C30 H30 119.7 . .
C29 C30 H30 119.7 . .
C30 C31 C32 118.8(2) . .
C30 C31 H31 120.6 . .
C32 C31 H31 120.6 . .
C33 C32 C31 120.0(2) . .
C33 C32 H32 120.0 . .
C31 C32 H32 120.0 . .
C32 C33 C28 123.39(19) . .
C32 C33 H33 118.3 . .
C28 C33 H33 118.3 . .
C39 C34 C35 114.74(19) . .
C39 C34 B1 125.20(18) . .
C35 C34 B1 120.03(18) . .
C36 C35 C34 122.8(2) . .
C36 C35 H35 118.6 . .
C34 C35 H35 118.6 . .
C37 C36 C35 120.6(2) . .
C37 C36 H36 119.7 . .
C35 C36 H36 119.7 . .
C36 C37 C38 118.8(2) . .
C36 C37 H37 120.6 . .
C38 C37 H37 120.6 . .
C37 C38 C39 119.8(2) . .
C37 C38 H38 120.1 . .
C39 C38 H38 120.1 . .
C38 C39 C34 123.3(2) . .
C38 C39 H39 118.4 . .
C34 C39 H39 118.4 . .
C41 C40 C45 115.16(19) . .
C41 C40 B1 125.5(2) . .
C45 C40 B1 119.07(19) . .
C42 C41 C40 122.7(2) . .
C42 C41 H41 118.7 . .
C40 C41 H41 118.7 . .
C43 C42 C41 120.2(2) . .
C43 C42 H42 119.9 . .
C41 C42 H42 119.9 . .
C42 C43 C44 119.0(2) . .
C42 C43 H43 120.5 . .
C44 C43 H43 120.5 . .
C43 C44 C45 120.1(2) . .
C43 C44 H44 120.0 . .
C45 C44 H44 120.0 . .
C44 C45 C40 122.8(2) . .
C44 C45 H45 118.6 . .
C40 C45 H45 118.6 . .
C47 C46 C51 114.98(19) . .
C47 C46 B1 121.01(18) . .
C51 C46 B1 123.65(17) . .
C48 C47 C46 122.6(2) . .
C48 C47 H47 118.7 . .
C46 C47 H47 118.7 . .
C49 C48 C47 120.4(2) . .
C49 C48 H48 119.8 . .
C47 C48 H48 119.8 . .
C50 C49 C48 118.9(2) . .
C50 C49 H49 120.5 . .
C48 C49 H49 120.5 . .
C49 C50 C51 120.1(2) . .
C49 C50 H50 119.9 . .
C51 C50 H50 119.9 . .
C50 C51 C46 122.9(2) . .
C50 C51 H51 118.6 . .
C46 C51 H51 118.6 . .
C500 C100 C400 32.15(17) . .
C300 C200 C500 101.4(4) . 2_656
C500 C400 C500 180.000(2) 2_656 .
C500 C400 C100 66.1(4) 2_656 2_656
C500 C400 C100 113.9(4) . 2_656
C500 C400 C100 113.9(4) 2_656 .
C500 C400 C100 66.1(4) . .
C100 C400 C100 180.00(13) 2_656 .
C400 C500 C100 81.8(4) . .
C400 C500 C500 0.00(10) . 2_656
C100 C500 C500 81.8(4) . 2_656
C400 C500 C200 122.1(5) . 2_656
C100 C500 C200 155.4(3) . 2_656
C500 C500 C200 122.1(5) 2_656 2_656
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N5 2.1914(17) .
Fe1 N4 2.2202(17) .
Fe1 N2 2.2243(17) .
Fe1 N3 2.2291(16) .
Fe1 N6 2.2654(17) .
Fe1 S1 2.3873(6) .
S1 H52 1.19(4) .
O1 C1 1.217(3) .
N1 C1 1.373(3) .
N1 C6 1.400(2) .
N1 H1 0.8800 .
N2 C6 1.347(3) .
N2 C10 1.354(2) .
N3 C11 1.470(2) .
N3 C14 1.479(3) .
N3 C12 1.481(3) .
N4 C21 1.475(3) .
N4 C20 1.479(3) .
N4 C13 1.488(3) .
N5 C19 1.346(3) .
N5 C15 1.347(3) .
N6 C22 1.346(3) .
N6 C26 1.347(3) .
C1 C2 1.539(3) .
C2 C5 1.529(4) .
C2 C3 1.532(3) .
C2 C4 1.533(3) .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 C7 1.395(3) .
C7 C8 1.382(3) .
C7 H7 0.9500 .
C8 C9 1.388(3) .
C8 H8 0.9500 .
C9 C10 1.379(3) .
C9 H9 0.9500 .
C10 C11 1.511(3) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 C13 1.518(3) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 C15 1.504(3) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.388(3) .
C16 C17 1.383(3) .
C16 H16 0.9500 .
C17 C18 1.384(4) .
C17 H17 0.9500 .
C18 C19 1.380(3) .
C18 H18 0.9500 .
C19 H19 0.9500 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 C22 1.506(3) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 C23 1.386(3) .
C23 C24 1.378(4) .
C23 H23 0.9500 .
C24 C25 1.385(4) .
C24 H24 0.9500 .
C25 C26 1.381(3) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C27 Cl2 1.734(3) .
C27 Cl1 1.765(3) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
B1 C40 1.645(3) .
B1 C46 1.650(3) .
B1 C34 1.650(3) .
B1 C28 1.656(3) .
C28 C33 1.404(3) .
C28 C29 1.412(3) .
C29 C30 1.393(3) .
C29 H29 0.9500 .
C30 C31 1.374(3) .
C30 H30 0.9500 .
C31 C32 1.390(3) .
C31 H31 0.9500 .
C32 C33 1.389(3) .
C32 H32 0.9500 .
C33 H33 0.9500 .
C34 C39 1.400(3) .
C34 C35 1.407(3) .
C35 C36 1.389(3) .
C35 H35 0.9500 .
C36 C37 1.384(3) .
C36 H36 0.9500 .
C37 C38 1.386(3) .
C37 H37 0.9500 .
C38 C39 1.398(3) .
C38 H38 0.9500 .
C39 H39 0.9500 .
C40 C41 1.399(3) .
C40 C45 1.403(3) .
C41 C42 1.399(3) .
C41 H41 0.9500 .
C42 C43 1.378(4) .
C42 H42 0.9500 .
C43 C44 1.386(4) .
C43 H43 0.9500 .
C44 C45 1.393(3) .
C44 H44 0.9500 .
C45 H45 0.9500 .
C46 C47 1.406(3) .
C46 C51 1.407(3) .
C47 C48 1.395(3) .
C47 H47 0.9500 .
C48 C49 1.384(4) .
C48 H48 0.9500 .
C49 C50 1.384(4) .
C49 H49 0.9500 .
C50 C51 1.395(3) .
C50 H50 0.9500 .
C51 H51 0.9500 .
C100 C500 1.716(8) .
C100 C400 1.857(3) .
C200 C300 1.360(6) .
C200 C500 2.013(8) 2_656
C400 C500 0.999(5) 2_656
C400 C500 0.999(5) .
C400 C100 1.857(3) 2_656
C500 C500 1.997(10) 2_656
C500 C200 2.013(8) 2_656
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_4
N5 Fe1 N2 C6 -91.45(17) . .
N4 Fe1 N2 C6 152.71(15) . .
N3 Fe1 N2 C6 -163.87(17) . .
N6 Fe1 N2 C6 95.66(17) . .
S1 Fe1 N2 C6 9.69(17) . .
N5 Fe1 N2 C10 104.72(13) . .
N4 Fe1 N2 C10 -11.12(19) . .
N3 Fe1 N2 C10 32.30(13) . .
N6 Fe1 N2 C10 -68.18(13) . .
S1 Fe1 N2 C10 -154.14(12) . .
N5 Fe1 N3 C11 -145.11(13) . .
N4 Fe1 N3 C11 115.44(12) . .
N2 Fe1 N3 C11 -40.83(12) . .
N6 Fe1 N3 C11 42.91(13) . .
S1 Fe1 N3 C11 -141.6(4) . .
N5 Fe1 N3 C14 -26.48(12) . .
N4 Fe1 N3 C14 -125.92(13) . .
N2 Fe1 N3 C14 77.80(12) . .
N6 Fe1 N3 C14 161.54(12) . .
S1 Fe1 N3 C14 -22.9(5) . .
N5 Fe1 N3 C12 94.20(13) . .
N4 Fe1 N3 C12 -5.24(12) . .
N2 Fe1 N3 C12 -161.52(13) . .
N6 Fe1 N3 C12 -77.78(13) . .
S1 Fe1 N3 C12 97.8(4) . .
N5 Fe1 N4 C21 146.59(12) . .
N2 Fe1 N4 C21 -96.79(15) . .
N3 Fe1 N4 C21 -138.85(13) . .
N6 Fe1 N4 C21 -36.48(12) . .
S1 Fe1 N4 C21 47.37(12) . .
N5 Fe1 N4 C20 26.15(15) . .
N2 Fe1 N4 C20 142.76(14) . .
N3 Fe1 N4 C20 100.70(15) . .
N6 Fe1 N4 C20 -156.93(15) . .
S1 Fe1 N4 C20 -73.08(14) . .
N5 Fe1 N4 C13 -96.76(13) . .
N2 Fe1 N4 C13 19.86(19) . .
N3 Fe1 N4 C13 -22.20(12) . .
N6 Fe1 N4 C13 80.17(13) . .
S1 Fe1 N4 C13 164.02(12) . .
N4 Fe1 N5 C19 -82.72(17) . .
N2 Fe1 N5 C19 128.77(17) . .
N3 Fe1 N5 C19 -160.71(18) . .
N6 Fe1 N5 C19 -101.5(4) . .
S1 Fe1 N5 C19 19.68(17) . .
N4 Fe1 N5 C15 86.92(15) . .
N2 Fe1 N5 C15 -61.59(15) . .
N3 Fe1 N5 C15 8.93(14) . .
N6 Fe1 N5 C15 68.1(4) . .
S1 Fe1 N5 C15 -170.68(14) . .
N5 Fe1 N6 C22 45.4(5) . .
N4 Fe1 N6 C22 25.95(14) . .
N2 Fe1 N6 C22 175.84(14) . .
N3 Fe1 N6 C22 102.93(14) . .
S1 Fe1 N6 C22 -76.58(14) . .
N5 Fe1 N6 C26 -147.8(4) . .
N4 Fe1 N6 C26 -167.21(18) . .
N2 Fe1 N6 C26 -17.33(17) . .
N3 Fe1 N6 C26 -90.23(17) . .
S1 Fe1 N6 C26 90.25(17) . .
C6 N1 C1 O1 4.0(3) . .
C6 N1 C1 C2 -176.05(19) . .
O1 C1 C2 C5 111.3(2) . .
N1 C1 C2 C5 -68.7(2) . .
O1 C1 C2 C3 -127.6(2) . .
N1 C1 C2 C3 52.4(3) . .
O1 C1 C2 C4 -7.9(3) . .
N1 C1 C2 C4 172.1(2) . .
C10 N2 C6 C7 4.1(3) . .
Fe1 N2 C6 C7 -158.78(15) . .
C10 N2 C6 N1 -175.87(16) . .
Fe1 N2 C6 N1 21.2(2) . .
C1 N1 C6 N2 150.62(19) . .
C1 N1 C6 C7 -29.4(3) . .
N2 C6 C7 C8 -1.9(3) . .
N1 C6 C7 C8 178.08(19) . .
C6 C7 C8 C9 -1.5(3) . .
C7 C8 C9 C10 2.6(3) . .
C6 N2 C10 C9 -3.0(3) . .
Fe1 N2 C10 C9 162.77(16) . .
C6 N2 C10 C11 177.05(17) . .
Fe1 N2 C10 C11 -17.2(2) . .
C8 C9 C10 N2 -0.3(3) . .
C8 C9 C10 C11 179.63(19) . .
C14 N3 C11 C10 -72.1(2) . .
C12 N3 C11 C10 163.53(16) . .
Fe1 N3 C11 C10 44.79(17) . .
N2 C10 C11 N3 -19.4(2) . .
C9 C10 C11 N3 160.66(18) . .
C11 N3 C12 C13 -84.3(2) . .
C14 N3 C12 C13 151.24(16) . .
Fe1 N3 C12 C13 32.08(18) . .
C21 N4 C13 C12 160.98(17) . .
C20 N4 C13 C12 -79.2(2) . .
Fe1 N4 C13 C12 46.87(18) . .
N3 C12 C13 N4 -54.6(2) . .
C11 N3 C14 C15 155.05(16) . .
C12 N3 C14 C15 -79.8(2) . .
Fe1 N3 C14 C15 39.98(18) . .
C19 N5 C15 C16 -0.3(3) . .
Fe1 N5 C15 C16 -170.73(16) . .
C19 N5 C15 C14 -178.50(18) . .
Fe1 N5 C15 C14 11.1(2) . .
N3 C14 C15 N5 -35.0(2) . .
N3 C14 C15 C16 146.8(2) . .
N5 C15 C16 C17 0.2(3) . .
C14 C15 C16 C17 178.3(2) . .
C15 C16 C17 C18 0.1(3) . .
C16 C17 C18 C19 -0.2(4) . .
C15 N5 C19 C18 0.2(3) . .
Fe1 N5 C19 C18 169.61(17) . .
C17 C18 C19 N5 0.1(3) . .
C20 N4 C21 C22 168.92(17) . .
C13 N4 C21 C22 -70.1(2) . .
Fe1 N4 C21 C22 43.97(18) . .
C26 N6 C22 C23 -0.4(3) . .
Fe1 N6 C22 C23 168.06(18) . .
C26 N6 C22 C21 -177.87(18) . .
Fe1 N6 C22 C21 -9.4(2) . .
N4 C21 C22 N6 -23.8(3) . .
N4 C21 C22 C23 158.7(2) . .
N6 C22 C23 C24 0.4(4) . .
C21 C22 C23 C24 177.8(2) . .
C22 C23 C24 C25 0.0(4) . .
C23 C24 C25 C26 -0.4(4) . .
C22 N6 C26 C25 0.0(3) . .
Fe1 N6 C26 C25 -166.20(17) . .
C24 C25 C26 N6 0.4(4) . .
C40 B1 C28 C33 -151.11(18) . .
C46 B1 C28 C33 -33.3(2) . .
C34 B1 C28 C33 89.5(2) . .
C40 B1 C28 C29 32.2(3) . .
C46 B1 C28 C29 149.99(19) . .
C34 B1 C28 C29 -87.2(2) . .
C33 C28 C29 C30 2.3(3) . .
B1 C28 C29 C30 179.2(2) . .
C28 C29 C30 C31 -2.1(3) . .
C29 C30 C31 C32 0.2(3) . .
C30 C31 C32 C33 1.4(3) . .
C31 C32 C33 C28 -1.2(3) . .
C29 C28 C33 C32 -0.6(3) . .
B1 C28 C33 C32 -177.67(19) . .
C40 B1 C34 C39 101.9(2) . .
C46 B1 C34 C39 -16.6(3) . .
C28 B1 C34 C39 -135.16(19) . .
C40 B1 C34 C35 -76.2(2) . .
C46 B1 C34 C35 165.29(17) . .
C28 B1 C34 C35 46.7(2) . .
C39 C34 C35 C36 2.0(3) . .
B1 C34 C35 C36 -179.72(18) . .
C34 C35 C36 C37 -0.6(3) . .
C35 C36 C37 C38 -1.0(3) . .
C36 C37 C38 C39 1.1(3) . .
C37 C38 C39 C34 0.4(3) . .
C35 C34 C39 C38 -1.8(3) . .
B1 C34 C39 C38 179.95(19) . .
C46 B1 C40 C41 -95.8(2) . .
C34 B1 C40 C41 141.3(2) . .
C28 B1 C40 C41 22.0(3) . .
C46 B1 C40 C45 77.5(2) . .
C34 B1 C40 C45 -45.3(2) . .
C28 B1 C40 C45 -164.58(18) . .
C45 C40 C41 C42 1.4(3) . .
B1 C40 C41 C42 175.0(2) . .
C40 C41 C42 C43 -0.9(4) . .
C41 C42 C43 C44 -0.3(3) . .
C42 C43 C44 C45 0.7(3) . .
C43 C44 C45 C40 -0.1(3) . .
C41 C40 C45 C44 -0.9(3) . .
B1 C40 C45 C44 -175.0(2) . .
C40 B1 C46 C47 28.8(2) . .
C34 B1 C46 C47 147.84(18) . .
C28 B1 C46 C47 -93.2(2) . .
C40 B1 C46 C51 -158.35(19) . .
C34 B1 C46 C51 -39.3(3) . .
C28 B1 C46 C51 79.6(2) . .
C51 C46 C47 C48 -1.8(3) . .
B1 C46 C47 C48 171.58(19) . .
C46 C47 C48 C49 1.6(3) . .
C47 C48 C49 C50 0.0(3) . .
C48 C49 C50 C51 -1.2(3) . .
C49 C50 C51 C46 0.9(3) . .
C47 C46 C51 C50 0.6(3) . .
B1 C46 C51 C50 -172.59(19) . .
C500 C100 C400 C500 180.000(3) . 2_656
C500 C100 C400 C100 135(10) . 2_656
C500 C400 C500 C100 -144(100) 2_656 .
C100 C400 C500 C100 180.001(2) 2_656 .
C100 C400 C500 C500 -36(100) 2_656 2_656
C100 C400 C500 C500 144(100) . 2_656
C500 C400 C500 C200 43(100) 2_656 2_656
C100 C400 C500 C200 6.3(4) 2_656 2_656
C100 C400 C500 C200 -173.7(4) . 2_656
C400 C100 C500 C500 0.000(2) . 2_656
C400 C100 C500 C200 167.2(9) . 2_656
