#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:22:36 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178506 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/80/4068014.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_4068014
loop_
_publ_author_name
'Xiao, Jie'
'Deng, Liang'
_publ_section_title
;
 Synthesis, Structure, and Reactivity Study of Iron(II) Complexes with
 Bulky Bis(anilido)thioether Ligation
;
_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              428
_journal_paper_doi               10.1021/om201010a
_journal_volume                  31
_journal_year                    2012
_chemical_formula_sum            'C67 H77 Fe N4 O S2'
_chemical_formula_weight         1074.30
_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                104.430(2)
_cell_angle_beta                 97.897(2)
_cell_angle_gamma                109.4220(10)
_cell_formula_units_Z            2
_cell_length_a                   10.0811(8)
_cell_length_b                   14.9136(12)
_cell_length_c                   21.555(2)
_cell_measurement_reflns_used    8692
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.40
_cell_volume                     2872.5(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and 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  0.0204
_diffrn_reflns_av_sigmaI/netI    0.0392
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            20162
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.01
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.382
_exptl_absorpt_correction_T_max  0.9276
_exptl_absorpt_correction_T_min  0.9173
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1146
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.844
_refine_diff_density_min         -0.660
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     766
_refine_ls_number_reflns         11786
_refine_ls_number_restraints     56
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0823
_refine_ls_R_factor_gt           0.0616
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1320P)²+2.5901P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1797
_refine_ls_wR_factor_ref         0.2119
_reflns_number_gt                9089
_reflns_number_total             11786
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om201010a_si_002.cif
_cod_data_source_block           8
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2872.6(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4068014
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.03819(4) 0.20755(3) 0.268062(19) 0.02609(14) Uani 1 1 d . . .
N1 N -0.1212(3) 0.08595(18) 0.20460(11) 0.0274(5) Uani 1 1 d . A .
N2 N 0.3430(3) 0.1470(2) 0.41415(13) 0.0345(6) Uani 1 1 d . . .
H2A H 0.2834 0.1788 0.4160 0.041 Uiso 1 1 calc R . .
N3 N 0.0385(3) 0.30784(19) 0.34894(13) 0.0345(6) Uani 1 1 d . A .
O1 O 0.2448(2) 0.23767(18) 0.24487(11) 0.0384(5) Uani 1 1 d . A .
S1 S 0.06082(8) 0.07702(5) 0.32200(3) 0.02794(18) Uani 1 1 d . A .
C1 C -0.1920(3) 0.0917(2) 0.14408(14) 0.0315(6) Uani 1 1 d . . .
C2 C -0.3030(4) 0.1273(3) 0.14262(18) 0.0485(9) Uani 1 1 d . A .
C3 C -0.3611(5) 0.1370(4) 0.0827(2) 0.0686(13) Uani 1 1 d . . .
H3A H -0.4360 0.1623 0.0812 0.082 Uiso 1 1 calc R A .
C4 C -0.3154(5) 0.1118(3) 0.0266(2) 0.0593(11) Uani 1 1 d . A .
C5 C -0.2070(5) 0.0755(3) 0.02944(17) 0.0540(10) Uani 1 1 d . . .
H5A H -0.1743 0.0573 -0.0093 0.065 Uiso 1 1 calc R A .
C6 C -0.1430(4) 0.0645(3) 0.08747(16) 0.0419(8) Uani 1 1 d . A .
C7 C -0.3564(5) 0.1553(5) 0.2034(2) 0.0793(17) Uani 1 1 d . . .
H7A H -0.3033 0.1424 0.2396 0.119 Uiso 1 1 calc R A .
H7B H -0.4601 0.1151 0.1945 0.119 Uiso 1 1 calc R . .
H7C H -0.3405 0.2265 0.2157 0.119 Uiso 1 1 calc R . .
C8 C -0.3848(7) 0.1222(5) -0.0372(3) 0.096(2) Uani 1 1 d . . .
H8A H -0.3388 0.1005 -0.0722 0.144 Uiso 1 1 calc R A .
H8B H -0.3716 0.1923 -0.0305 0.144 Uiso 1 1 calc R . .
H8C H -0.4885 0.0803 -0.0501 0.144 Uiso 1 1 calc R . .
C9 C -0.0277(5) 0.0225(4) 0.08910(19) 0.0609(12) Uani 1 1 d . . .
H9A H 0.0031 0.0204 0.1337 0.091 Uiso 1 1 calc R A .
H9B H 0.0553 0.0651 0.0770 0.091 Uiso 1 1 calc R . .
H9C H -0.0659 -0.0454 0.0577 0.091 Uiso 1 1 calc R . .
C10 C -0.1720(4) -0.0045(2) 0.21524(15) 0.0371(7) Uani 1 1 d U . .
C11 C -0.2998(5) -0.0854(3) 0.17564(19) 0.0635(13) Uani 1 1 d U A .
H11A H -0.3509 -0.0789 0.1376 0.076 Uiso 1 1 calc R . .
C12 C -0.3522(7) -0.1723(4) 0.1903(3) 0.0938(17) Uani 1 1 d U . .
H12A H -0.4404 -0.2241 0.1634 0.113 Uiso 1 1 calc R A .
C13 C -0.2780(7) -0.1862(4) 0.2443(3) 0.1012(19) Uani 1 1 d U A .
H13A H -0.3144 -0.2472 0.2540 0.121 Uiso 1 1 calc R . .
C14 C -0.1510(6) -0.1099(3) 0.2834(2) 0.0807(17) Uani 1 1 d U . .
H14A H -0.0996 -0.1185 0.3204 0.097 Uiso 1 1 calc R A .
C15 C -0.0981(4) -0.0216(2) 0.26928(16) 0.0423(8) Uani 1 1 d U A .
C16 C 0.2035(4) 0.0378(2) 0.30395(15) 0.0339(7) Uani 1 1 d . . .
C17 C 0.1942(5) -0.0271(3) 0.24349(17) 0.0500(10) Uani 1 1 d . A .
H17A H 0.1083 -0.0528 0.2093 0.060 Uiso 1 1 calc R . .
C18 C 0.3091(7) -0.0548(4) 0.23253(19) 0.0728(16) Uani 1 1 d . . .
H18A H 0.3023 -0.0989 0.1908 0.087 Uiso 1 1 calc R A .
C19 C 0.4337(7) -0.0184(5) 0.2822(2) 0.0776(18) Uani 1 1 d . A .
H19A H 0.5120 -0.0385 0.2751 0.093 Uiso 1 1 calc R . .
C20 C 0.4445(5) 0.0478(4) 0.34295(19) 0.0567(11) Uani 1 1 d . . .
H20A H 0.5310 0.0732 0.3767 0.068 Uiso 1 1 calc R A .
C21 C 0.3301(4) 0.0775(3) 0.35493(16) 0.0376(7) Uani 1 1 d . A .
C22 C 0.4512(4) 0.1683(3) 0.47237(16) 0.0421(8) Uani 1 1 d . . .
C23 C 0.4211(5) 0.1089(3) 0.51372(18) 0.0509(10) Uani 1 1 d . . .
C24 C 0.5287(7) 0.1333(4) 0.5703(2) 0.0678(15) Uani 1 1 d . . .
H24A H 0.5093 0.0948 0.5995 0.081 Uiso 1 1 calc R . .
C25 C 0.6616(6) 0.2106(4) 0.58564(19) 0.0661(14) Uani 1 1 d . . .
C26 C 0.6884(5) 0.2670(4) 0.54411(19) 0.0583(11) Uani 1 1 d . . .
H26A H 0.7798 0.3206 0.5542 0.070 Uiso 1 1 calc R . .
C27 C 0.5839(4) 0.2476(3) 0.48676(16) 0.0453(9) Uani 1 1 d U . .
C28 C 0.2767(6) 0.0263(4) 0.4993(2) 0.0679(13) Uani 1 1 d . . .
H28A H 0.2166 0.0206 0.4576 0.102 Uiso 1 1 calc R . .
H28B H 0.2290 0.0408 0.5351 0.102 Uiso 1 1 calc R . .
H28C H 0.2896 -0.0370 0.4958 0.102 Uiso 1 1 calc R . .
C29 C 0.7778(8) 0.2309(5) 0.6461(2) 0.100(2) Uani 1 1 d . . .
H29A H 0.7399 0.1837 0.6699 0.150 Uiso 1 1 calc R . .
H29B H 0.8057 0.2996 0.6751 0.150 Uiso 1 1 calc R . .
H29C H 0.8628 0.2225 0.6323 0.150 Uiso 1 1 calc R . .
C30 C 0.6159(4) 0.3126(3) 0.44329(19) 0.0526(10) Uani 1 1 d U . .
H30A H 0.7142 0.3639 0.4614 0.079 Uiso 1 1 calc R . .
H30B H 0.5460 0.3450 0.4413 0.079 Uiso 1 1 calc R . .
H30C H 0.6085 0.2713 0.3988 0.079 Uiso 1 1 calc R . .
C31 C 0.0895(3) 0.3019(2) 0.41299(15) 0.0316(7) Uani 1 1 d . . .
C32 C 0.0014(4) 0.2340(3) 0.43859(17) 0.0370(7) Uani 1 1 d . A .
C33 C 0.0582(4) 0.2245(3) 0.49803(17) 0.0402(8) Uani 1 1 d . . .
H33A H -0.0025 0.1782 0.5154 0.048 Uiso 1 1 calc R A .
C34 C 0.2024(4) 0.2813(2) 0.53313(15) 0.0365(7) Uani 1 1 d . A .
C35 C 0.2861(4) 0.3494(2) 0.50752(16) 0.0367(7) Uani 1 1 d . . .
H35A H 0.3840 0.3889 0.5307 0.044 Uiso 1 1 calc R A .
C36 C 0.2327(4) 0.3626(2) 0.44875(15) 0.0324(7) Uani 1 1 d . A .
C37 C -0.1542(4) 0.1715(3) 0.4029(2) 0.0555(10) Uani 1 1 d . . .
H37A H -0.1766 0.1875 0.3623 0.083 Uiso 1 1 calc R A .
H37B H -0.2174 0.1861 0.4313 0.083 Uiso 1 1 calc R . .
H37C H -0.1700 0.1004 0.3919 0.083 Uiso 1 1 calc R . .
C38 C 0.2633(5) 0.2688(3) 0.59687(19) 0.0533(10) Uani 1 1 d . . .
H38A H 0.3650 0.3147 0.6141 0.080 Uiso 1 1 calc R A .
H38B H 0.2566 0.1996 0.5888 0.080 Uiso 1 1 calc R . .
H38C H 0.2077 0.2839 0.6291 0.080 Uiso 1 1 calc R . .
C39 C 0.3250(4) 0.4409(3) 0.42378(18) 0.0469(9) Uani 1 1 d . . .
H39A H 0.4210 0.4763 0.4543 0.070 Uiso 1 1 calc R A .
H39B H 0.2792 0.4887 0.4206 0.070 Uiso 1 1 calc R . .
H39C H 0.3351 0.4089 0.3801 0.070 Uiso 1 1 calc R . .
C40 C -0.0081(4) 0.3836(3) 0.34796(18) 0.0445(9) Uani 1 1 d . . .
C41 C -0.0312(5) 0.4444(3) 0.4040(2) 0.0529(10) Uani 1 1 d . A .
H41A H -0.0118 0.4336 0.4453 0.063 Uiso 1 1 calc R . .
C42 C -0.0814(6) 0.5194(3) 0.4001(3) 0.0734(15) Uani 1 1 d . . .
H42A H -0.0944 0.5594 0.4388 0.088 Uiso 1 1 calc R A .
C43 C -0.1123(7) 0.5365(4) 0.3415(3) 0.091(2) Uani 1 1 d . A .
H43A H -0.1467 0.5881 0.3396 0.109 Uiso 1 1 calc R . .
C44 C -0.0936(7) 0.4792(3) 0.2855(3) 0.0842(19) Uani 1 1 d . . .
H44A H -0.1168 0.4902 0.2445 0.101 Uiso 1 1 calc R A .
C45 C -0.0407(5) 0.4048(3) 0.28849(18) 0.0543(11) Uani 1 1 d U A .
C61 C 0.2864(5) 0.2443(3) 0.18388(19) 0.0578(11) Uani 1 1 d . . .
H61A H 0.2135 0.2561 0.1548 0.069 Uiso 1 1 calc R A .
H61B H 0.2965 0.1818 0.1600 0.069 Uiso 1 1 calc R . .
C62 C 0.4323(6) 0.3331(4) 0.2052(2) 0.0795(16) Uani 1 1 d . A .
H62A H 0.5009 0.3175 0.1798 0.095 Uiso 1 1 calc R . .
H62B H 0.4199 0.3935 0.1986 0.095 Uiso 1 1 calc R . .
C63 C 0.4861(5) 0.3490(4) 0.2781(2) 0.0674(13) Uani 1 1 d . . .
H63A H 0.5855 0.3499 0.2876 0.081 Uiso 1 1 calc R A .
H63B H 0.4859 0.4129 0.3058 0.081 Uiso 1 1 calc R . .
C64 C 0.3795(4) 0.2605(3) 0.29064(18) 0.0450(9) Uani 1 1 d . A .
H64A H 0.4100 0.2029 0.2818 0.054 Uiso 1 1 calc R . .
H64B H 0.3700 0.2782 0.3368 0.054 Uiso 1 1 calc R . .
S2 S -0.0319(3) 0.3291(2) 0.22104(15) 0.0238(5) Uani 0.50 1 d PU A 1
C46 C 0.1096(5) 0.4219(3) 0.2048(2) 0.0241(14) Uani 0.50 1 d PG A 1
C47 C 0.2130(6) 0.5045(4) 0.25452(16) 0.0338(19) Uani 0.50 1 d PG A 1
H47B H 0.2111 0.5120 0.2994 0.041 Uiso 0.50 1 calc PR A 1
C48 C 0.3193(5) 0.5761(3) 0.2385(2) 0.0392(19) Uani 0.50 1 d PG A 1
H48B H 0.3900 0.6325 0.2725 0.047 Uiso 0.50 1 calc PR A 1
C49 C 0.3222(5) 0.5651(3) 0.1728(2) 0.0410(16) Uani 0.50 1 d PG A 1
H49B H 0.3948 0.6141 0.1619 0.049 Uiso 0.50 1 calc PR A 1
C50 C 0.2187(5) 0.4826(3) 0.12312(17) 0.0347(14) Uani 0.50 1 d PG A 1
H50B H 0.2207 0.4751 0.0782 0.042 Uiso 0.50 1 calc PR A 1
C51 C 0.1124(5) 0.4110(3) 0.13914(19) 0.0284(13) Uani 0.50 1 d PG A 1
N4 N 0.0094(8) 0.3235(4) 0.0894(3) 0.0349(13) Uani 0.50 1 d P A 1
H4A H -0.0380 0.2708 0.1003 0.042 Uiso 0.50 1 calc PR A 1
C52 C -0.0178(6) 0.3203(4) 0.02217(17) 0.0402(16) Uani 0.50 1 d PG A 1
C53 C -0.1234(6) 0.3517(4) -0.0023(2) 0.047(2) Uani 0.50 1 d PG A 1
C54 C -0.1512(6) 0.3472(4) -0.0683(3) 0.058(2) Uani 0.50 1 d PG A 1
H54B H -0.2234 0.3687 -0.0850 0.070 Uiso 0.50 1 calc PR A 1
C55 C -0.0733(7) 0.3114(4) -0.10964(17) 0.063(3) Uani 0.50 1 d PG A 1
C56 C 0.0324(6) 0.2800(4) -0.0851(2) 0.059(2) Uani 0.50 1 d PG A 1
H56B H 0.0856 0.2555 -0.1134 0.070 Uiso 0.50 1 calc PR A 1
C57 C 0.0601(5) 0.2845(4) -0.0192(2) 0.0453(19) Uani 0.50 1 d PG A 1
C58 C -0.2099(10) 0.3890(6) 0.0428(5) 0.056(2) Uani 0.50 1 d P A 1
H58D H -0.1764 0.3872 0.0872 0.085 Uiso 0.50 1 calc PR A 1
H58E H -0.3129 0.3459 0.0257 0.085 Uiso 0.50 1 calc PR A 1
H58F H -0.1962 0.4579 0.0447 0.085 Uiso 0.50 1 calc PR A 1
C59 C -0.1019(15) 0.3086(8) -0.1820(4) 0.089(4) Uani 0.50 1 d P A 1
H59D H -0.1784 0.3338 -0.1909 0.133 Uiso 0.50 1 calc PR A 1
H59E H -0.1326 0.2395 -0.2109 0.133 Uiso 0.50 1 calc PR A 1
H59F H -0.0130 0.3508 -0.1905 0.133 Uiso 0.50 1 calc PR A 1
C60 C 0.1740(11) 0.2483(7) 0.0060(4) 0.056(2) Uani 0.50 1 d P A 1
H60D H 0.2165 0.2254 -0.0300 0.085 Uiso 0.50 1 calc PR A 1
H60E H 0.1291 0.1927 0.0225 0.085 Uiso 0.50 1 calc PR A 1
H60F H 0.2500 0.3033 0.0418 0.085 Uiso 0.50 1 calc PR A 1
S2' S 0.0110(3) 0.3398(3) 0.21086(16) 0.0288(6) Uani 0.50 1 d PU A 2
C46' C 0.1680(5) 0.4242(4) 0.1983(2) 0.0274(16) Uani 0.50 1 d PG A 2
C47' C 0.2676(6) 0.5053(4) 0.25021(17) 0.034(2) Uani 0.50 1 d PG A 2
H47A H 0.2537 0.5150 0.2937 0.041 Uiso 0.50 1 calc PR A 2
C48' C 0.3876(6) 0.5723(4) 0.2384(2) 0.048(2) Uani 0.50 1 d PG A 2
H48A H 0.4557 0.6277 0.2739 0.057 Uiso 0.50 1 calc PR A 2
C49' C 0.4080(5) 0.5581(3) 0.1748(2) 0.0469(18) Uani 0.50 1 d PG A 2
H49A H 0.4900 0.6038 0.1667 0.056 Uiso 0.50 1 calc PR A 2
C50' C 0.3084(6) 0.4770(3) 0.12287(18) 0.0408(16) Uani 0.50 1 d PG A 2
H50A H 0.3223 0.4673 0.0794 0.049 Uiso 0.50 1 calc PR A 2
C51' C 0.1884(5) 0.4100(3) 0.13466(19) 0.0310(14) Uani 0.50 1 d PG A 2
N4' N 0.0919(8) 0.3241(4) 0.0832(3) 0.0348(13) Uani 0.50 1 d P A 2
H4'A H 0.0376 0.2718 0.0926 0.042 Uiso 0.50 1 calc PR A 2
C52' C 0.0811(6) 0.3211(4) 0.01486(16) 0.0359(15) Uani 0.50 1 d PG A 2
C53' C -0.0174(5) 0.3535(4) -0.0151(2) 0.0400(15) Uani 0.50 1 d PG A 2
C54' C -0.0285(5) 0.3507(4) -0.0806(2) 0.0465(19) Uani 0.50 1 d PG A 2
H54A H -0.0958 0.3728 -0.1010 0.056 Uiso 0.50 1 calc PR A 2
C55' C 0.0590(6) 0.3156(4) -0.11615(16) 0.0463(18) Uani 0.50 1 d PG A 2
C56' C 0.1575(6) 0.2832(4) -0.0862(2) 0.0497(18) Uani 0.50 1 d PG A 2
H56A H 0.2173 0.2593 -0.1106 0.060 Uiso 0.50 1 calc PR A 2
C57' C 0.1686(6) 0.2860(4) -0.0207(2) 0.0435(17) Uani 0.50 1 d PG A 2
C58' C -0.1107(10) 0.3940(6) 0.0233(4) 0.0453(19) Uani 0.50 1 d P A 2
H58A H -0.1725 0.4136 -0.0053 0.068 Uiso 0.50 1 calc PR A 2
H58B H -0.0487 0.4525 0.0612 0.068 Uiso 0.50 1 calc PR A 2
H58C H -0.1715 0.3421 0.0390 0.068 Uiso 0.50 1 calc PR A 2
C59' C 0.0492(13) 0.3163(7) -0.1871(4) 0.065(3) Uani 0.50 1 d P A 2
H59A H 0.1170 0.2893 -0.2052 0.097 Uiso 0.50 1 calc PR A 2
H59B H 0.0741 0.3852 -0.1881 0.097 Uiso 0.50 1 calc PR A 2
H59C H -0.0497 0.2750 -0.2136 0.097 Uiso 0.50 1 calc PR A 2
C60' C 0.2764(12) 0.2498(7) 0.0115(4) 0.057(2) Uani 0.50 1 d P A 2
H60A H 0.3282 0.2275 -0.0206 0.086 Uiso 0.50 1 calc PR A 2
H60B H 0.2243 0.1938 0.0262 0.086 Uiso 0.50 1 calc PR A 2
H60C H 0.3460 0.3047 0.0495 0.086 Uiso 0.50 1 calc PR A 2
C67 C 0.4437(12) 0.4760(9) -0.0312(5) 0.161(4) Uiso 1 1 d . . .
C66 C 0.4321(18) 0.5486(12) -0.0709(8) 0.209(6) Uiso 1 1 d . . .
C65 C 0.3054(17) 0.4927(12) -0.1358(8) 0.206(5) Uiso 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'
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'
O O 0.0106 0.0060 '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
N1 Fe1 N3 131.28(11) .
N1 Fe1 O1 114.64(10) .
N3 Fe1 O1 114.08(11) .
N1 Fe1 S2 94.78(10) .
N3 Fe1 S2 77.95(10) .
O1 Fe1 S2 97.66(8) .
N1 Fe1 S1 80.60(7) .
N3 Fe1 S1 97.19(8) .
O1 Fe1 S1 93.73(6) .
S2 Fe1 S1 168.60(6) .
N1 Fe1 S2' 98.43(10) .
N3 Fe1 S2' 83.42(11) .
O1 Fe1 S2' 86.71(8) .
S2 Fe1 S2' 11.01(7) .
S1 Fe1 S2' 179.02(8) .
C10 N1 C1 116.3(2) .
C10 N1 Fe1 124.1(2) .
C1 N1 Fe1 119.56(19) .
C21 N2 C22 121.6(3) .
C21 N2 H2A 119.2 .
C22 N2 H2A 119.2 .
C40 N3 C31 116.5(3) .
C40 N3 Fe1 123.8(2) .
C31 N3 Fe1 119.67(19) .
C64 O1 C61 104.1(3) .
C64 O1 Fe1 125.47(19) .
C61 O1 Fe1 130.4(2) .
C15 S1 C16 104.36(18) .
C15 S1 Fe1 95.29(12) .
C16 S1 Fe1 112.69(10) .
C2 C1 C6 120.9(3) .
C2 C1 N1 120.6(3) .
C6 C1 N1 118.5(3) .
C1 C2 C3 117.5(4) .
C1 C2 C7 120.6(3) .
C3 C2 C7 121.9(4) .
C4 C3 C2 123.2(4) .
C4 C3 H3A 118.4 .
C2 C3 H3A 118.4 .
C3 C4 C5 117.9(4) .
C3 C4 C8 120.7(5) .
C5 C4 C8 121.4(5) .
C4 C5 C6 122.2(4) .
C4 C5 H5A 118.9 .
C6 C5 H5A 118.9 .
C1 C6 C5 118.3(4) .
C1 C6 C9 120.3(3) .
C5 C6 C9 121.4(3) .
C2 C7 H7A 109.5 .
C2 C7 H7B 109.5 .
H7A C7 H7B 109.5 .
C2 C7 H7C 109.5 .
H7A C7 H7C 109.5 .
H7B C7 H7C 109.5 .
C4 C8 H8A 109.5 .
C4 C8 H8B 109.5 .
H8A C8 H8B 109.5 .
C4 C8 H8C 109.5 .
H8A C8 H8C 109.5 .
H8B C8 H8C 109.5 .
C6 C9 H9A 109.5 .
C6 C9 H9B 109.5 .
H9A C9 H9B 109.5 .
C6 C9 H9C 109.5 .
H9A C9 H9C 109.5 .
H9B C9 H9C 109.5 .
N1 C10 C11 123.7(3) .
N1 C10 C15 120.6(3) .
C11 C10 C15 115.7(3) .
C12 C11 C10 122.0(4) .
C12 C11 H11A 119.0 .
C10 C11 H11A 119.0 .
C11 C12 C13 120.8(4) .
C11 C12 H12A 119.6 .
C13 C12 H12A 119.6 .
C14 C13 C12 119.0(4) .
C14 C13 H13A 120.5 .
C12 C13 H13A 120.5 .
C15 C14 C13 120.5(4) .
C15 C14 H14A 119.7 .
C13 C14 H14A 119.7 .
C14 C15 C10 121.9(3) .
C14 C15 S1 119.8(3) .
C10 C15 S1 118.3(2) .
C17 C16 C21 120.7(3) .
C17 C16 S1 123.3(3) .
C21 C16 S1 116.0(2) .
C18 C17 C16 120.5(4) .
C18 C17 H17A 119.7 .
C16 C17 H17A 119.7 .
C19 C18 C17 120.0(4) .
C19 C18 H18A 120.0 .
C17 C18 H18A 120.0 .
C18 C19 C20 119.9(4) .
C18 C19 H19A 120.1 .
C20 C19 H19A 120.1 .
C19 C20 C21 121.1(4) .
C19 C20 H20A 119.4 .
C21 C20 H20A 119.4 .
N2 C21 C20 121.3(3) .
N2 C21 C16 120.9(3) .
C20 C21 C16 117.8(3) .
C27 C22 C23 121.2(3) .
C27 C22 N2 119.4(3) .
C23 C22 N2 119.4(4) .
C24 C23 C22 117.4(4) .
C24 C23 C28 121.6(4) .
C22 C23 C28 121.0(4) .
C25 C24 C23 122.8(4) .
C25 C24 H24A 118.6 .
C23 C24 H24A 118.6 .
C26 C25 C24 118.5(4) .
C26 C25 C29 120.7(6) .
C24 C25 C29 120.8(5) .
C25 C26 C27 121.6(5) .
C25 C26 H26A 119.2 .
C27 C26 H26A 119.2 .
C22 C27 C26 118.4(4) .
C22 C27 C30 121.5(3) .
C26 C27 C30 120.1(4) .
C23 C28 H28A 109.5 .
C23 C28 H28B 109.5 .
H28A C28 H28B 109.5 .
C23 C28 H28C 109.5 .
H28A C28 H28C 109.5 .
H28B C28 H28C 109.5 .
C25 C29 H29A 109.5 .
C25 C29 H29B 109.5 .
H29A C29 H29B 109.5 .
C25 C29 H29C 109.5 .
H29A C29 H29C 109.5 .
H29B C29 H29C 109.5 .
C27 C30 H30A 109.5 .
C27 C30 H30B 109.5 .
H30A C30 H30B 109.5 .
C27 C30 H30C 109.5 .
H30A C30 H30C 109.5 .
H30B C30 H30C 109.5 .
C32 C31 C36 119.6(3) .
C32 C31 N3 121.0(3) .
C36 C31 N3 119.3(3) .
C33 C32 C31 119.4(3) .
C33 C32 C37 119.9(3) .
C31 C32 C37 120.7(3) .
C32 C33 C34 121.9(3) .
C32 C33 H33A 119.0 .
C34 C33 H33A 119.0 .
C35 C34 C33 117.5(3) .
C35 C34 C38 121.2(3) .
C33 C34 C38 121.3(3) .
C34 C35 C36 122.5(3) .
C34 C35 H35A 118.8 .
C36 C35 H35A 118.8 .
C35 C36 C31 119.0(3) .
C35 C36 C39 121.1(3) .
C31 C36 C39 119.9(3) .
C32 C37 H37A 109.5 .
C32 C37 H37B 109.5 .
H37A C37 H37B 109.5 .
C32 C37 H37C 109.5 .
H37A C37 H37C 109.5 .
H37B C37 H37C 109.5 .
C34 C38 H38A 109.5 .
C34 C38 H38B 109.5 .
H38A C38 H38B 109.5 .
C34 C38 H38C 109.5 .
H38A C38 H38C 109.5 .
H38B C38 H38C 109.5 .
C36 C39 H39A 109.5 .
C36 C39 H39B 109.5 .
H39A C39 H39B 109.5 .
C36 C39 H39C 109.5 .
H39A C39 H39C 109.5 .
H39B C39 H39C 109.5 .
N3 C40 C45 120.8(3) .
N3 C40 C41 124.0(3) .
C45 C40 C41 115.1(3) .
C42 C41 C40 121.8(4) .
C42 C41 H41A 119.1 .
C40 C41 H41A 119.1 .
C43 C42 C41 120.9(4) .
C43 C42 H42A 119.5 .
C41 C42 H42A 119.5 .
C42 C43 C44 119.9(4) .
C42 C43 H43A 120.1 .
C44 C43 H43A 120.1 .
C43 C44 C45 120.1(5) .
C43 C44 H44A 119.9 .
C45 C44 H44A 119.9 .
C44 C45 C40 122.1(4) .
C44 C45 S2 120.6(4) .
C40 C45 S2 116.9(3) .
C44 C45 S2' 118.2(4) .
C40 C45 S2' 119.3(3) .
S2 C45 S2' 13.05(14) .
O1 C61 C62 105.0(3) .
O1 C61 H61A 110.8 .
C62 C61 H61A 110.8 .
O1 C61 H61B 110.8 .
C62 C61 H61B 110.8 .
H61A C61 H61B 108.8 .
C63 C62 C61 104.4(3) .
C63 C62 H62A 110.9 .
C61 C62 H62A 110.9 .
C63 C62 H62B 110.9 .
C61 C62 H62B 110.9 .
H62A C62 H62B 108.9 .
C64 C63 C62 104.2(4) .
C64 C63 H63A 110.9 .
C62 C63 H63A 110.9 .
C64 C63 H63B 110.9 .
C62 C63 H63B 110.9 .
H63A C63 H63B 108.9 .
O1 C64 C63 104.0(3) .
O1 C64 H64A 111.0 .
C63 C64 H64A 111.0 .
O1 C64 H64B 111.0 .
C63 C64 H64B 111.0 .
H64A C64 H64B 109.0 .
C45 S2 C46 95.1(3) .
C45 S2 Fe1 99.91(19) .
C46 S2 Fe1 116.5(2) .
C47 C46 C51 120.0 .
C47 C46 S2 122.7(3) .
C51 C46 S2 117.2(3) .
C46 C47 C48 120.0 .
C46 C47 H47B 120.0 .
C48 C47 H47B 120.0 .
C49 C48 C47 120.0 .
C49 C48 H48B 120.0 .
C47 C48 H48B 120.0 .
C48 C49 C50 120.0 .
C48 C49 H49B 120.0 .
C50 C49 H49B 120.0 .
C49 C50 C51 120.0 .
C49 C50 H50B 120.0 .
C51 C50 H50B 120.0 .
C50 C51 C46 120.0 .
C50 C51 N4 121.0(4) .
C46 C51 N4 118.9(4) .
C52 N4 C51 120.7(5) .
C52 N4 H4A 119.6 .
C51 N4 H4A 119.6 .
C53 C52 C57 120.0 .
C53 C52 N4 120.1(5) .
C57 C52 N4 119.9(5) .
C52 C53 C54 120.0 .
C52 C53 C58 119.7(5) .
C54 C53 C58 120.3(5) .
C55 C54 C53 120.0 .
C55 C54 H54B 120.0 .
C53 C54 H54B 120.0 .
C54 C55 C56 120.0 .
C54 C55 C59 119.9(7) .
C56 C55 C59 120.1(7) .
C57 C56 C55 120.0 .
C57 C56 H56B 120.0 .
C55 C56 H56B 120.0 .
C56 C57 C52 120.0 .
C56 C57 C60 119.0(5) .
C52 C57 C60 121.0(5) .
C53 C58 H58D 109.5 .
C53 C58 H58E 109.5 .
H58D C58 H58E 109.5 .
C53 C58 H58F 109.5 .
H58D C58 H58F 109.5 .
H58E C58 H58F 109.5 .
C55 C59 H59D 109.5 .
C55 C59 H59E 109.5 .
H59D C59 H59E 109.5 .
C55 C59 H59F 109.5 .
H59D C59 H59F 109.5 .
H59E C59 H59F 109.5 .
C57 C60 H60D 109.5 .
C57 C60 H60E 109.5 .
H60D C60 H60E 109.5 .
C57 C60 H60F 109.5 .
H60D C60 H60F 109.5 .
H60E C60 H60F 109.5 .
C46' S2' C45 110.3(3) .
C46' S2' Fe1 118.6(2) .
C45 S2' Fe1 88.56(16) .
C47' C46' C51' 120.0 .
C47' C46' S2' 121.3(3) .
C51' C46' S2' 118.6(3) .
C46' C47' C48' 120.0 .
C46' C47' H47A 120.0 .
C48' C47' H47A 120.0 .
C47' C48' C49' 120.0 .
C47' C48' H48A 120.0 .
C49' C48' H48A 120.0 .
C50' C49' C48' 120.0 .
C50' C49' H49A 120.0 .
C48' C49' H49A 120.0 .
C49' C50' C51' 120.0 .
C49' C50' H50A 120.0 .
C51' C50' H50A 120.0 .
C50' C51' C46' 120.0 .
C50' C51' N4' 120.4(4) .
C46' C51' N4' 119.5(4) .
C51' N4' C52' 120.6(5) .
C51' N4' H4'A 119.7 .
C52' N4' H4'A 119.7 .
C53' C52' C57' 120.0 .
C53' C52' N4' 119.7(4) .
C57' C52' N4' 120.3(4) .
C54' C53' C52' 120.0 .
C54' C53' C58' 119.3(4) .
C52' C53' C58' 120.7(4) .
C53' C54' C55' 120.0 .
C53' C54' H54A 120.0 .
C55' C54' H54A 120.0 .
C56' C55' C54' 120.0 .
C56' C55' C59' 120.6(5) .
C54' C55' C59' 119.4(5) .
C55' C56' C57' 120.0 .
C55' C56' H56A 120.0 .
C57' C56' H56A 120.0 .
C56' C57' C52' 120.0 .
C56' C57' C60' 119.6(4) .
C52' C57' C60' 120.4(4) .
C53' C58' H58A 109.5 .
C53' C58' H58B 109.5 .
H58A C58' H58B 109.5 .
C53' C58' H58C 109.5 .
H58A C58' H58C 109.5 .
H58B C58' H58C 109.5 .
C55' C59' H59A 109.5 .
C55' C59' H59B 109.5 .
H59A C59' H59B 109.5 .
C55' C59' H59C 109.5 .
H59A C59' H59C 109.5 .
H59B C59' H59C 109.5 .
C57' C60' H60A 109.5 .
C57' C60' H60B 109.5 .
H60A C60' H60B 109.5 .
C57' C60' H60C 109.5 .
H60A C60' H60C 109.5 .
H60B C60' H60C 109.5 .
C67 C67 C66 114.2(14) 2_665
C67 C66 C65 111.4(12) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N1 1.991(2) .
Fe1 N3 1.993(3) .
Fe1 O1 2.136(2) .
Fe1 S2 2.526(3) .
Fe1 S1 2.5581(8) .
Fe1 S2' 2.639(4) .
N1 C10 1.364(4) .
N1 C1 1.435(4) .
N2 C21 1.388(4) .
N2 C22 1.435(4) .
N2 H2A 0.8800 .
N3 C40 1.364(4) .
N3 C31 1.440(4) .
O1 C64 1.446(4) .
O1 C61 1.450(4) .
S1 C15 1.766(3) .
S1 C16 1.778(3) .
C1 C2 1.389(5) .
C1 C6 1.397(5) .
C2 C3 1.405(6) .
C2 C7 1.500(6) .
C3 C4 1.362(7) .
C3 H3A 0.9500 .
C4 C5 1.371(7) .
C4 C8 1.524(6) .
C5 C6 1.400(5) .
C5 H5A 0.9500 .
C6 C9 1.492(6) .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 C11 1.412(5) .
C10 C15 1.419(5) .
C11 C12 1.362(6) .
C11 H11A 0.9500 .
C12 C13 1.393(8) .
C12 H12A 0.9500 .
C13 C14 1.378(7) .
C13 H13A 0.9500 .
C14 C15 1.375(5) .
C14 H14A 0.9500 .
C16 C17 1.386(5) .
C16 C21 1.406(5) .
C17 C18 1.383(6) .
C17 H17A 0.9500 .
C18 C19 1.381(7) .
C18 H18A 0.9500 .
C19 C20 1.396(6) .
C19 H19A 0.9500 .
C20 C21 1.398(5) .
C20 H20A 0.9500 .
C22 C27 1.392(6) .
C22 C23 1.399(5) .
C23 C24 1.397(6) .
C23 C28 1.492(7) .
C24 C25 1.377(8) .
C24 H24A 0.9500 .
C25 C26 1.369(7) .
C25 C29 1.520(6) .
C26 C27 1.409(5) .
C26 H26A 0.9500 .
C27 C30 1.499(6) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 C32 1.391(5) .
C31 C36 1.406(4) .
C32 C33 1.390(5) .
C32 C37 1.503(5) .
C33 C34 1.401(5) .
C33 H33A 0.9500 .
C34 C35 1.372(5) .
C34 C38 1.507(5) .
C35 C36 1.393(4) .
C35 H35A 0.9500 .
C36 C39 1.499(5) .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 C45 1.417(5) .
C40 C41 1.417(5) .
C41 C42 1.387(5) .
C41 H41A 0.9500 .
C42 C43 1.365(8) .
C42 H42A 0.9500 .
C43 C44 1.372(8) .
C43 H43A 0.9500 .
C44 C45 1.392(5) .
C44 H44A 0.9500 .
C45 S2 1.637(5) .
C45 S2' 1.944(5) .
C61 C62 1.531(6) .
C61 H61A 0.9900 .
C61 H61B 0.9900 .
C62 C63 1.523(6) .
C62 H62A 0.9900 .
C62 H62B 0.9900 .
C63 C64 1.511(5) .
C63 H63A 0.9900 .
C63 H63B 0.9900 .
C64 H64A 0.9900 .
C64 H64B 0.9900 .
S2 C46 1.772(4) .
C46 C47 1.3900 .
C46 C51 1.3900 .
C47 C48 1.3900 .
C47 H47B 0.9500 .
C48 C49 1.3900 .
C48 H48B 0.9500 .
C49 C50 1.3900 .
C49 H49B 0.9500 .
C50 C51 1.3900 .
C50 H50B 0.9500 .
C51 N4 1.424(7) .
N4 C52 1.422(6) .
N4 H4A 0.8800 .
C52 C53 1.3900 .
C52 C57 1.3900 .
C53 C54 1.3900 .
C53 C58 1.518(11) .
C54 C55 1.3900 .
C54 H54B 0.9500 .
C55 C56 1.3900 .
C55 C59 1.535(9) .
C56 C57 1.3900 .
C56 H56B 0.9500 .
C57 C60 1.514(12) .
C58 H58D 0.9800 .
C58 H58E 0.9800 .
C58 H58F 0.9800 .
C59 H59D 0.9800 .
C59 H59E 0.9800 .
C59 H59F 0.9800 .
C60 H60D 0.9800 .
C60 H60E 0.9800 .
C60 H60F 0.9800 .
S2' C46' 1.767(5) .
C46' C47' 1.3900 .
C46' C51' 1.3900 .
C47' C48' 1.3900 .
C47' H47A 0.9500 .
C48' C49' 1.3900 .
C48' H48A 0.9500 .
C49' C50' 1.3900 .
C49' H49A 0.9500 .
C50' C51' 1.3900 .
C50' H50A 0.9500 .
C51' N4' 1.409(6) .
N4' C52' 1.450(6) .
N4' H4'A 0.8800 .
C52' C53' 1.3900 .
C52' C57' 1.3900 .
C53' C54' 1.3900 .
C53' C58' 1.509(10) .
C54' C55' 1.3900 .
C54' H54A 0.9500 .
C55' C56' 1.3900 .
C55' C59' 1.521(8) .
C56' C57' 1.3900 .
C56' H56A 0.9500 .
C57' C60' 1.525(10) .
C58' H58A 0.9800 .
C58' H58B 0.9800 .
C58' H58C 0.9800 .
C59' H59A 0.9800 .
C59' H59B 0.9800 .
C59' H59C 0.9800 .
C60' H60A 0.9800 .
C60' H60B 0.9800 .
C60' H60C 0.9800 .
C67 C67 1.47(2) 2_665
C67 C66 1.562(18) .
C66 C65 1.582(19) .
