# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compoundI
_database_code_depnum_ccdc_archive 'CCDC 1044508'
_audit_update_record             
;
2015-01-20 deposited with the CCDC.
2015-03-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 "1-Ferrocenyl-2-(phenyl)thioethanone" 
;
_chemical_name_common            ?
_chemical_melting_point          349
_chemical_formula_moiety         'C18 H16 Fe O S'
_chemical_formula_sum            'C18 H16 Fe O S'
_chemical_formula_weight         336.22

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'
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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   18.895(5)
_cell_length_b                   5.769(3)
_cell_length_c                   26.820(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.989(5)
_cell_angle_gamma                90.00
_cell_volume                     2923.1(18)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3443
_cell_measurement_theta_min      2.62
_cell_measurement_theta_max      27.93

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1392
_exptl_absorpt_coefficient_mu    1.169
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5406
_exptl_absorpt_correction_T_max  0.7998
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25681
_diffrn_reflns_av_R_equivalents  0.0770
_diffrn_reflns_av_sigmaI/netI    0.0496
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.62
_diffrn_reflns_theta_max         27.93
_reflns_number_total             3443
_reflns_number_gt                2730
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0238P)²+3.2160P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3443
_refine_ls_number_parameters     190
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0337
_refine_ls_wR_factor_ref         0.0779
_refine_ls_wR_factor_gt          0.0718
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.950851(15) 0.04736(5) 0.120184(10) 0.01544(9) Uani 1 1 d . . .
S1 S 0.68594(3) -0.03191(10) 0.05340(2) 0.02329(13) Uani 1 1 d . . .
O1 O 0.81145(8) -0.3561(3) 0.06968(6) 0.0262(4) Uani 1 1 d . . .
C9 C 1.00657(11) 0.1286(4) 0.05718(8) 0.0217(5) Uani 1 1 d . . .
H9 H 1.0385 0.2541 0.0532 0.026 Uiso 1 1 calc R . .
C18 C 0.70987(12) 0.2610(4) 0.13381(9) 0.0265(5) Uani 1 1 d . . .
H18 H 0.7266 0.3715 0.1105 0.032 Uiso 1 1 calc R . .
C16 C 0.68262(13) 0.1561(5) 0.21823(9) 0.0329(6) Uani 1 1 d . . .
H16 H 0.6817 0.1944 0.2527 0.040 Uiso 1 1 calc R . .
C7 C 0.96238(11) -0.2342(4) 0.07482(8) 0.0201(4) Uani 1 1 d . . .
H7 H 0.9594 -0.3921 0.0846 0.024 Uiso 1 1 calc R . .
C14 C 0.66044(13) -0.1144(4) 0.15185(9) 0.0265(5) Uani 1 1 d . . .
H14 H 0.6440 -0.2617 0.1408 0.032 Uiso 1 1 calc R . .
C11 C 0.82975(11) -0.1617(4) 0.05744(7) 0.0175(4) Uani 1 1 d . . .
C3 C 0.99784(12) 0.0718(4) 0.18898(8) 0.0239(5) Uani 1 1 d . . .
H3 H 1.0451 0.0286 0.1972 0.029 Uiso 1 1 calc R . .
C13 C 0.68666(11) 0.0443(4) 0.11763(8) 0.0201(4) Uani 1 1 d . . .
C5 C 0.90066(12) 0.2845(4) 0.16393(8) 0.0233(5) Uani 1 1 d . . .
H5 H 0.8717 0.4087 0.1525 0.028 Uiso 1 1 calc R . .
C8 C 1.02461(12) -0.0978(4) 0.07394(8) 0.0231(5) Uani 1 1 d . . .
H8 H 1.0708 -0.1491 0.0831 0.028 Uiso 1 1 calc R . .
C6 C 0.90444(11) -0.0904(3) 0.05817(7) 0.0167(4) Uani 1 1 d . . .
C1 C 0.87730(12) 0.0572(4) 0.17555(8) 0.0232(5) Uani 1 1 d . . .
H1 H 0.8299 0.0028 0.1733 0.028 Uiso 1 1 calc R . .
C17 C 0.70845(13) 0.3145(4) 0.18416(9) 0.0313(6) Uani 1 1 d . . .
H17 H 0.7253 0.4609 0.1954 0.038 Uiso 1 1 calc R . .
C12 C 0.77764(11) 0.0179(4) 0.03781(8) 0.0200(4) Uani 1 1 d . . .
H12A H 0.7811 0.0241 0.0010 0.024 Uiso 1 1 calc R . .
H12B H 0.7919 0.1716 0.0510 0.024 Uiso 1 1 calc R . .
C15 C 0.65832(14) -0.0570(5) 0.20211(9) 0.0342(6) Uani 1 1 d . . .
H15 H 0.6401 -0.1647 0.2254 0.041 Uiso 1 1 calc R . .
C2 C 0.93721(12) -0.0745(4) 0.19107(8) 0.0240(5) Uani 1 1 d . . .
H2 H 0.9369 -0.2324 0.2011 0.029 Uiso 1 1 calc R . .
C10 C 0.93305(11) 0.1348(4) 0.04749(7) 0.0180(4) Uani 1 1 d . . .
H10 H 0.9069 0.2653 0.0359 0.022 Uiso 1 1 calc R . .
C4 C 0.97492(12) 0.2934(4) 0.17241(8) 0.0232(5) Uani 1 1 d . . .
H4 H 1.0043 0.4251 0.1678 0.028 Uiso 1 1 calc R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 C6 2.029(2) . ?
Fe1 C10 2.036(2) . ?
Fe1 C3 2.039(2) . ?
Fe1 C4 2.040(2) . ?
Fe1 C7 2.043(2) . ?
Fe1 C5 2.046(2) . ?
Fe1 C2 2.047(2) . ?
Fe1 C1 2.052(2) . ?
Fe1 C8 2.059(2) . ?
Fe1 C9 2.060(2) . ?
S1 C13 1.778(2) . ?
S1 C12 1.812(2) . ?
O1 C11 1.220(3) . ?
C9 C10 1.409(3) . ?
C9 C8 1.420(3) . ?
C9 H9 0.9500 . ?
C18 C17 1.386(3) . ?
C18 C13 1.392(3) . ?
C18 H18 0.9500 . ?
C16 C15 1.379(4) . ?
C16 C17 1.387(4) . ?
C16 H16 0.9500 . ?
C7 C8 1.415(3) . ?
C7 C6 1.438(3) . ?
C7 H7 0.9500 . ?
C14 C15 1.389(3) . ?
C14 C13 1.393(3) . ?
C14 H14 0.9500 . ?
C11 C6 1.470(3) . ?
C11 C12 1.517(3) . ?
C3 C4 1.419(3) . ?
C3 C2 1.425(3) . ?
C3 H3 0.9500 . ?
C5 C4 1.418(3) . ?
C5 C1 1.420(3) . ?
C5 H5 0.9500 . ?
C8 H8 0.9500 . ?
C6 C10 1.438(3) . ?
C1 C2 1.420(3) . ?
C1 H1 0.9500 . ?
C17 H17 0.9500 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C15 H15 0.9500 . ?
C2 H2 0.9500 . ?
C10 H10 0.9500 . ?
C4 H4 0.9500 . ?

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
C6 Fe1 C10 41.43(8) . . ?
C6 Fe1 C3 160.79(9) . . ?
C10 Fe1 C3 155.74(9) . . ?
C6 Fe1 C4 157.44(9) . . ?
C10 Fe1 C4 121.08(9) . . ?
C3 Fe1 C4 40.71(9) . . ?
C6 Fe1 C7 41.37(8) . . ?
C10 Fe1 C7 69.16(9) . . ?
C3 Fe1 C7 123.00(9) . . ?
C4 Fe1 C7 159.58(9) . . ?
C6 Fe1 C5 122.28(9) . . ?
C10 Fe1 C5 108.24(9) . . ?
C3 Fe1 C5 68.51(9) . . ?
C4 Fe1 C5 40.63(9) . . ?
C7 Fe1 C5 158.16(9) . . ?
C6 Fe1 C2 124.55(9) . . ?
C10 Fe1 C2 162.32(9) . . ?
C3 Fe1 C2 40.82(9) . . ?
C4 Fe1 C2 68.37(9) . . ?
C7 Fe1 C2 107.24(9) . . ?
C5 Fe1 C2 68.28(9) . . ?
C6 Fe1 C1 108.40(9) . . ?
C10 Fe1 C1 125.68(9) . . ?
C3 Fe1 C1 68.47(9) . . ?
C4 Fe1 C1 68.26(9) . . ?
C7 Fe1 C1 122.24(9) . . ?
C5 Fe1 C1 40.53(9) . . ?
C2 Fe1 C1 40.52(9) . . ?
C6 Fe1 C8 68.56(9) . . ?
C10 Fe1 C8 68.06(9) . . ?
C3 Fe1 C8 106.52(9) . . ?
C4 Fe1 C8 123.45(9) . . ?
C7 Fe1 C8 40.36(9) . . ?
C5 Fe1 C8 160.46(9) . . ?
C2 Fe1 C8 121.13(9) . . ?
C1 Fe1 C8 157.06(9) . . ?
C6 Fe1 C9 68.69(9) . . ?
C10 Fe1 C9 40.25(8) . . ?
C3 Fe1 C9 120.38(9) . . ?
C4 Fe1 C9 107.09(9) . . ?
C7 Fe1 C9 68.36(9) . . ?
C5 Fe1 C9 124.53(9) . . ?
C2 Fe1 C9 156.06(9) . . ?
C1 Fe1 C9 161.67(9) . . ?
C8 Fe1 C9 40.34(9) . . ?
C13 S1 C12 101.14(10) . . ?
C10 C9 C8 108.18(19) . . ?
C10 C9 Fe1 68.96(12) . . ?
C8 C9 Fe1 69.80(12) . . ?
C10 C9 H9 125.9 . . ?
C8 C9 H9 125.9 . . ?
Fe1 C9 H9 126.9 . . ?
C17 C18 C13 119.5(2) . . ?
C17 C18 H18 120.2 . . ?
C13 C18 H18 120.2 . . ?
C15 C16 C17 120.0(2) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C8 C7 C6 107.59(19) . . ?
C8 C7 Fe1 70.43(12) . . ?
C6 C7 Fe1 68.78(11) . . ?
C8 C7 H7 126.2 . . ?
C6 C7 H7 126.2 . . ?
Fe1 C7 H7 126.2 . . ?
C15 C14 C13 119.9(2) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
O1 C11 C6 122.01(19) . . ?
O1 C11 C12 122.4(2) . . ?
C6 C11 C12 115.52(17) . . ?
C4 C3 C2 107.7(2) . . ?
C4 C3 Fe1 69.70(12) . . ?
C2 C3 Fe1 69.92(12) . . ?
C4 C3 H3 126.1 . . ?
C2 C3 H3 126.1 . . ?
Fe1 C3 H3 125.8 . . ?
C18 C13 C14 119.9(2) . . ?
C18 C13 S1 121.42(18) . . ?
C14 C13 S1 118.61(17) . . ?
C4 C5 C1 108.0(2) . . ?
C4 C5 Fe1 69.47(13) . . ?
C1 C5 Fe1 69.97(13) . . ?
C4 C5 H5 126.0 . . ?
C1 C5 H5 126.0 . . ?
Fe1 C5 H5 126.1 . . ?
C7 C8 C9 108.75(19) . . ?
C7 C8 Fe1 69.21(12) . . ?
C9 C8 Fe1 69.86(12) . . ?
C7 C8 H8 125.6 . . ?
C9 C8 H8 125.6 . . ?
Fe1 C8 H8 126.9 . . ?
C10 C6 C7 107.23(18) . . ?
C10 C6 C11 127.90(18) . . ?
C7 C6 C11 124.63(19) . . ?
C10 C6 Fe1 69.56(11) . . ?
C7 C6 Fe1 69.85(11) . . ?
C11 C6 Fe1 121.45(14) . . ?
C5 C1 C2 108.0(2) . . ?
C5 C1 Fe1 69.50(13) . . ?
C2 C1 Fe1 69.56(13) . . ?
C5 C1 H1 126.0 . . ?
C2 C1 H1 126.0 . . ?
Fe1 C1 H1 126.5 . . ?
C18 C17 C16 120.5(2) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C11 C12 S1 115.40(15) . . ?
C11 C12 H12A 108.4 . . ?
S1 C12 H12A 108.4 . . ?
C11 C12 H12B 108.4 . . ?
S1 C12 H12B 108.4 . . ?
H12A C12 H12B 107.5 . . ?
C16 C15 C14 120.1(2) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C1 C2 C3 108.0(2) . . ?
C1 C2 Fe1 69.92(12) . . ?
C3 C2 Fe1 69.26(12) . . ?
C1 C2 H2 126.0 . . ?
C3 C2 H2 126.0 . . ?
Fe1 C2 H2 126.4 . . ?
C9 C10 C6 108.24(19) . . ?
C9 C10 Fe1 70.80(12) . . ?
C6 C10 Fe1 69.02(11) . . ?
C9 C10 H10 125.9 . . ?
C6 C10 H10 125.9 . . ?
Fe1 C10 H10 125.9 . . ?
C5 C4 C3 108.2(2) . . ?
C5 C4 Fe1 69.91(12) . . ?
C3 C4 Fe1 69.59(12) . . ?
C5 C4 H4 125.9 . . ?
C3 C4 H4 125.9 . . ?
Fe1 C4 H4 126.2 . . ?

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
C6 Fe1 C9 C10 38.29(13) . . . . ?
C3 Fe1 C9 C10 -160.57(13) . . . . ?
C4 Fe1 C9 C10 -118.22(14) . . . . ?
C7 Fe1 C9 C10 82.90(14) . . . . ?
C5 Fe1 C9 C10 -77.01(15) . . . . ?
C2 Fe1 C9 C10 166.7(2) . . . . ?
C1 Fe1 C9 C10 -45.9(3) . . . . ?
C8 Fe1 C9 C10 119.86(18) . . . . ?
C6 Fe1 C9 C8 -81.56(13) . . . . ?
C10 Fe1 C9 C8 -119.86(18) . . . . ?
C3 Fe1 C9 C8 79.57(15) . . . . ?
C4 Fe1 C9 C8 121.92(13) . . . . ?
C7 Fe1 C9 C8 -36.95(13) . . . . ?
C5 Fe1 C9 C8 163.14(13) . . . . ?
C2 Fe1 C9 C8 46.9(3) . . . . ?
C1 Fe1 C9 C8 -165.8(3) . . . . ?
C6 Fe1 C7 C8 118.82(18) . . . . ?
C10 Fe1 C7 C8 80.25(13) . . . . ?
C3 Fe1 C7 C8 -76.09(16) . . . . ?
C4 Fe1 C7 C8 -43.9(3) . . . . ?
C5 Fe1 C7 C8 167.4(2) . . . . ?
C2 Fe1 C7 C8 -118.08(14) . . . . ?
C1 Fe1 C7 C8 -159.90(13) . . . . ?
C9 Fe1 C7 C8 36.93(13) . . . . ?
C10 Fe1 C7 C6 -38.58(12) . . . . ?
C3 Fe1 C7 C6 165.08(12) . . . . ?
C4 Fe1 C7 C6 -162.7(2) . . . . ?
C5 Fe1 C7 C6 48.6(3) . . . . ?
C2 Fe1 C7 C6 123.10(13) . . . . ?
C1 Fe1 C7 C6 81.28(15) . . . . ?
C8 Fe1 C7 C6 -118.82(18) . . . . ?
C9 Fe1 C7 C6 -81.89(13) . . . . ?
C6 Fe1 C3 C4 -165.4(2) . . . . ?
C10 Fe1 C3 C4 49.3(3) . . . . ?
C7 Fe1 C3 C4 163.43(13) . . . . ?
C5 Fe1 C3 C4 -37.54(14) . . . . ?
C2 Fe1 C3 C4 -118.76(19) . . . . ?
C1 Fe1 C3 C4 -81.25(15) . . . . ?
C8 Fe1 C3 C4 122.46(14) . . . . ?
C9 Fe1 C3 C4 80.85(16) . . . . ?
C6 Fe1 C3 C2 -46.7(3) . . . . ?
C10 Fe1 C3 C2 168.08(19) . . . . ?
C4 Fe1 C3 C2 118.76(19) . . . . ?
C7 Fe1 C3 C2 -77.81(16) . . . . ?
C5 Fe1 C3 C2 81.22(15) . . . . ?
C1 Fe1 C3 C2 37.50(13) . . . . ?
C8 Fe1 C3 C2 -118.79(14) . . . . ?
C9 Fe1 C3 C2 -160.40(13) . . . . ?
C17 C18 C13 C14 1.8(3) . . . . ?
C17 C18 C13 S1 178.95(17) . . . . ?
C15 C14 C13 C18 -0.8(3) . . . . ?
C15 C14 C13 S1 -178.04(19) . . . . ?
C12 S1 C13 C18 56.0(2) . . . . ?
C12 S1 C13 C14 -126.79(18) . . . . ?
C6 Fe1 C5 C4 -160.27(13) . . . . ?
C10 Fe1 C5 C4 -116.79(13) . . . . ?
C3 Fe1 C5 C4 37.61(13) . . . . ?
C7 Fe1 C5 C4 163.8(2) . . . . ?
C2 Fe1 C5 C4 81.67(14) . . . . ?
C1 Fe1 C5 C4 119.19(19) . . . . ?
C8 Fe1 C5 C4 -41.1(3) . . . . ?
C9 Fe1 C5 C4 -75.27(16) . . . . ?
C6 Fe1 C5 C1 80.54(15) . . . . ?
C10 Fe1 C5 C1 124.02(13) . . . . ?
C3 Fe1 C5 C1 -81.57(14) . . . . ?
C4 Fe1 C5 C1 -119.19(19) . . . . ?
C7 Fe1 C5 C1 44.7(3) . . . . ?
C2 Fe1 C5 C1 -37.52(13) . . . . ?
C8 Fe1 C5 C1 -160.3(2) . . . . ?
C9 Fe1 C5 C1 165.54(13) . . . . ?
C6 C7 C8 C9 0.1(2) . . . . ?
Fe1 C7 C8 C9 -58.81(15) . . . . ?
C6 C7 C8 Fe1 58.96(14) . . . . ?
C10 C9 C8 C7 0.0(2) . . . . ?
Fe1 C9 C8 C7 58.41(15) . . . . ?
C10 C9 C8 Fe1 -58.43(14) . . . . ?
C6 Fe1 C8 C7 -38.47(12) . . . . ?
C10 Fe1 C8 C7 -83.21(13) . . . . ?
C3 Fe1 C8 C7 121.88(13) . . . . ?
C4 Fe1 C8 C7 163.15(13) . . . . ?
C5 Fe1 C8 C7 -166.0(2) . . . . ?
C2 Fe1 C8 C7 79.87(15) . . . . ?
C1 Fe1 C8 C7 48.2(3) . . . . ?
C9 Fe1 C8 C7 -120.37(18) . . . . ?
C6 Fe1 C8 C9 81.90(13) . . . . ?
C10 Fe1 C8 C9 37.16(12) . . . . ?
C3 Fe1 C8 C9 -117.75(13) . . . . ?
C4 Fe1 C8 C9 -76.48(15) . . . . ?
C7 Fe1 C8 C9 120.37(18) . . . . ?
C5 Fe1 C8 C9 -45.6(3) . . . . ?
C2 Fe1 C8 C9 -159.76(12) . . . . ?
C1 Fe1 C8 C9 168.6(2) . . . . ?
C8 C7 C6 C10 -0.2(2) . . . . ?
Fe1 C7 C6 C10 59.78(14) . . . . ?
C8 C7 C6 C11 -174.97(19) . . . . ?
Fe1 C7 C6 C11 -115.0(2) . . . . ?
C8 C7 C6 Fe1 -60.00(15) . . . . ?
O1 C11 C6 C10 -176.2(2) . . . . ?
C12 C11 C6 C10 7.0(3) . . . . ?
O1 C11 C6 C7 -2.6(3) . . . . ?
C12 C11 C6 C7 -179.38(18) . . . . ?
O1 C11 C6 Fe1 -88.7(2) . . . . ?
C12 C11 C6 Fe1 94.5(2) . . . . ?
C3 Fe1 C6 C10 -159.3(2) . . . . ?
C4 Fe1 C6 C10 46.0(3) . . . . ?
C7 Fe1 C6 C10 -118.26(18) . . . . ?
C5 Fe1 C6 C10 81.01(15) . . . . ?
C2 Fe1 C6 C10 165.47(12) . . . . ?
C1 Fe1 C6 C10 123.51(13) . . . . ?
C8 Fe1 C6 C10 -80.70(13) . . . . ?
C9 Fe1 C6 C10 -37.24(12) . . . . ?
C10 Fe1 C6 C7 118.26(18) . . . . ?
C3 Fe1 C6 C7 -41.0(3) . . . . ?
C4 Fe1 C6 C7 164.3(2) . . . . ?
C5 Fe1 C6 C7 -160.73(13) . . . . ?
C2 Fe1 C6 C7 -76.27(15) . . . . ?
C1 Fe1 C6 C7 -118.23(13) . . . . ?
C8 Fe1 C6 C7 37.56(13) . . . . ?
C9 Fe1 C6 C7 81.03(14) . . . . ?
C10 Fe1 C6 C11 -122.7(2) . . . . ?
C3 Fe1 C6 C11 78.0(3) . . . . ?
C4 Fe1 C6 C11 -76.7(3) . . . . ?
C7 Fe1 C6 C11 119.0(2) . . . . ?
C5 Fe1 C6 C11 -41.7(2) . . . . ?
C2 Fe1 C6 C11 42.8(2) . . . . ?
C1 Fe1 C6 C11 0.79(18) . . . . ?
C8 Fe1 C6 C11 156.58(19) . . . . ?
C9 Fe1 C6 C11 -159.95(19) . . . . ?
C4 C5 C1 C2 -0.2(2) . . . . ?
Fe1 C5 C1 C2 59.09(15) . . . . ?
C4 C5 C1 Fe1 -59.27(15) . . . . ?
C6 Fe1 C1 C5 -118.49(14) . . . . ?
C10 Fe1 C1 C5 -75.71(16) . . . . ?
C3 Fe1 C1 C5 81.69(14) . . . . ?
C4 Fe1 C1 C5 37.74(13) . . . . ?
C7 Fe1 C1 C5 -161.99(13) . . . . ?
C2 Fe1 C1 C5 119.45(19) . . . . ?
C8 Fe1 C1 C5 163.2(2) . . . . ?
C9 Fe1 C1 C5 -40.9(3) . . . . ?
C6 Fe1 C1 C2 122.06(14) . . . . ?
C10 Fe1 C1 C2 164.83(13) . . . . ?
C3 Fe1 C1 C2 -37.76(13) . . . . ?
C4 Fe1 C1 C2 -81.72(15) . . . . ?
C7 Fe1 C1 C2 78.55(16) . . . . ?
C5 Fe1 C1 C2 -119.45(19) . . . . ?
C8 Fe1 C1 C2 43.7(3) . . . . ?
C9 Fe1 C1 C2 -160.3(3) . . . . ?
C13 C18 C17 C16 -1.5(4) . . . . ?
C15 C16 C17 C18 0.2(4) . . . . ?
O1 C11 C12 S1 20.6(3) . . . . ?
C6 C11 C12 S1 -162.64(15) . . . . ?
C13 S1 C12 C11 74.00(17) . . . . ?
C17 C16 C15 C14 0.8(4) . . . . ?
C13 C14 C15 C16 -0.5(4) . . . . ?
C5 C1 C2 C3 -0.1(2) . . . . ?
Fe1 C1 C2 C3 58.99(15) . . . . ?
C5 C1 C2 Fe1 -59.05(15) . . . . ?
C4 C3 C2 C1 0.3(2) . . . . ?
Fe1 C3 C2 C1 -59.40(15) . . . . ?
C4 C3 C2 Fe1 59.68(15) . . . . ?
C6 Fe1 C2 C1 -77.54(16) . . . . ?
C10 Fe1 C2 C1 -44.4(3) . . . . ?
C3 Fe1 C2 C1 119.36(19) . . . . ?
C4 Fe1 C2 C1 81.40(15) . . . . ?
C7 Fe1 C2 C1 -119.77(14) . . . . ?
C5 Fe1 C2 C1 37.53(14) . . . . ?
C8 Fe1 C2 C1 -161.65(13) . . . . ?
C9 Fe1 C2 C1 164.9(2) . . . . ?
C6 Fe1 C2 C3 163.10(13) . . . . ?
C10 Fe1 C2 C3 -163.8(3) . . . . ?
C4 Fe1 C2 C3 -37.96(13) . . . . ?
C7 Fe1 C2 C3 120.87(14) . . . . ?
C5 Fe1 C2 C3 -81.83(14) . . . . ?
C1 Fe1 C2 C3 -119.36(19) . . . . ?
C8 Fe1 C2 C3 78.99(16) . . . . ?
C9 Fe1 C2 C3 45.5(3) . . . . ?
C8 C9 C10 C6 -0.1(2) . . . . ?
Fe1 C9 C10 C6 -59.07(14) . . . . ?
C8 C9 C10 Fe1 58.95(15) . . . . ?
C7 C6 C10 C9 0.2(2) . . . . ?
C11 C6 C10 C9 174.73(19) . . . . ?
Fe1 C6 C10 C9 60.18(14) . . . . ?
C7 C6 C10 Fe1 -59.97(14) . . . . ?
C11 C6 C10 Fe1 114.6(2) . . . . ?
C6 Fe1 C10 C9 -119.25(18) . . . . ?
C3 Fe1 C10 C9 44.3(3) . . . . ?
C4 Fe1 C10 C9 79.56(15) . . . . ?
C7 Fe1 C10 C9 -80.72(14) . . . . ?
C5 Fe1 C10 C9 122.31(14) . . . . ?
C2 Fe1 C10 C9 -162.1(3) . . . . ?
C1 Fe1 C10 C9 163.84(13) . . . . ?
C8 Fe1 C10 C9 -37.25(13) . . . . ?
C3 Fe1 C10 C6 163.53(19) . . . . ?
C4 Fe1 C10 C6 -161.19(12) . . . . ?
C7 Fe1 C10 C6 38.52(12) . . . . ?
C5 Fe1 C10 C6 -118.45(13) . . . . ?
C2 Fe1 C10 C6 -42.9(3) . . . . ?
C1 Fe1 C10 C6 -76.91(15) . . . . ?
C8 Fe1 C10 C6 82.00(13) . . . . ?
C9 Fe1 C10 C6 119.25(18) . . . . ?
C1 C5 C4 C3 0.4(2) . . . . ?
Fe1 C5 C4 C3 -59.22(15) . . . . ?
C1 C5 C4 Fe1 59.59(15) . . . . ?
C2 C3 C4 C5 -0.4(2) . . . . ?
Fe1 C3 C4 C5 59.42(15) . . . . ?
C2 C3 C4 Fe1 -59.82(15) . . . . ?
C6 Fe1 C4 C5 48.1(3) . . . . ?
C10 Fe1 C4 C5 81.87(15) . . . . ?
C3 Fe1 C4 C5 -119.47(19) . . . . ?
C7 Fe1 C4 C5 -162.7(2) . . . . ?
C2 Fe1 C4 C5 -81.41(14) . . . . ?
C1 Fe1 C4 C5 -37.65(13) . . . . ?
C8 Fe1 C4 C5 164.72(13) . . . . ?
C9 Fe1 C4 C5 123.53(14) . . . . ?
C6 Fe1 C4 C3 167.5(2) . . . . ?
C10 Fe1 C4 C3 -158.66(13) . . . . ?
C7 Fe1 C4 C3 -43.3(3) . . . . ?
C5 Fe1 C4 C3 119.47(19) . . . . ?
C2 Fe1 C4 C3 38.05(14) . . . . ?
C1 Fe1 C4 C3 81.82(15) . . . . ?
C8 Fe1 C4 C3 -75.82(16) . . . . ?
C9 Fe1 C4 C3 -117.00(14) . . . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        27.93
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.070
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Diethyl ether'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compoundII
_database_code_depnum_ccdc_archive 'CCDC 1044509'
_audit_update_record             
;
2015-01-20 deposited with the CCDC.
2015-03-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 1-Ferrocenyl-2-[(naphthalen-2-yl)thio]ethanone
;
_chemical_name_common            ?
_chemical_melting_point          384
_chemical_formula_moiety         'C22 H18 Fe O S'
_chemical_formula_sum            'C22 H18 Fe O S'
_chemical_formula_weight         386.27

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'
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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pca21

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y, z+1/2'
'x+1/2, -y, z'

_cell_length_a                   10.570(5)
_cell_length_b                   7.329(4)
_cell_length_c                   45.553(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3529(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6248
_cell_measurement_theta_min      2.92
_cell_measurement_theta_max      25.46

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1600
_exptl_absorpt_coefficient_mu    0.979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6955
_exptl_absorpt_correction_T_max  0.9807
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15329
_diffrn_reflns_av_R_equivalents  0.0860
_diffrn_reflns_av_sigmaI/netI    0.1268
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_theta_min         2.92
_diffrn_reflns_theta_max         25.46
_reflns_number_total             6248
_reflns_number_gt                3539
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0588P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0044(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.28(3)
_refine_ls_number_reflns         6248
_refine_ls_number_parameters     429
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1350
_refine_ls_R_factor_gt           0.0674
_refine_ls_wR_factor_ref         0.1538
_refine_ls_wR_factor_gt          0.1260
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_restrained_S_all      0.975
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Fe1A Fe 0.22197(9) 0.73575(17) 0.59188(3) 0.0375(3) Uani 1 1 d . . .
Fe1 Fe 0.02360(9) 0.23451(16) 0.20571(3) 0.0381(3) Uani 1 1 d . . .
S1 S 0.1134(3) -0.2103(4) 0.28684(6) 0.0720(9) Uani 1 1 d . . .
S1A S 0.3008(3) 0.3082(4) 0.51025(6) 0.0706(9) Uani 1 1 d . . .
O1 O 0.2685(6) 0.1934(11) 0.26772(16) 0.076(2) Uani 1 1 d . . .
C13 C 0.2491(9) -0.2267(17) 0.3091(2) 0.062(3) Uani 1 1 d . . .
C6 C 0.1488(8) 0.0786(13) 0.2282(2) 0.043(2) Uani 1 1 d . . .
C6A C 0.3479(8) 0.5802(13) 0.5694(2) 0.036(2) Uani 1 1 d . . .
C4A C 0.1418(10) 0.9430(17) 0.6145(3) 0.062(3) Uani 1 1 d . . .
H4A H 0.1564 0.9697 0.6347 0.075 Uiso 1 1 calc R . .
C12A C 0.2909(8) 0.5482(15) 0.5153(2) 0.058(3) Uani 1 1 d . . .
H12C H 0.3103 0.6099 0.4965 0.069 Uiso 1 1 calc R . .
H12D H 0.2033 0.5810 0.5209 0.069 Uiso 1 1 calc R . .
C16 C 0.4628(11) -0.277(2) 0.3454(2) 0.073(3) Uani 1 1 d . . .
C17 C 0.4132(13) -0.4183(19) 0.3289(3) 0.086(4) Uani 1 1 d . . .
H17 H 0.4529 -0.5344 0.3302 0.103 Uiso 1 1 calc R . .
C11A C 0.3812(8) 0.6156(14) 0.5387(2) 0.053(3) Uani 1 1 d . . .
C1 C -0.0417(10) 0.4334(16) 0.2319(3) 0.065(3) Uani 1 1 d . . .
H1 H -0.0129 0.4560 0.2513 0.078 Uiso 1 1 calc R . .
C5 C -0.1434(9) 0.3238(15) 0.2242(3) 0.058(3) Uani 1 1 d . . .
H5 H -0.1984 0.2598 0.2371 0.069 Uiso 1 1 calc R . .
C8A C 0.2460(11) 0.4879(17) 0.6112(3) 0.058(3) Uani 1 1 d . . .
H8A H 0.1892 0.4297 0.6244 0.070 Uiso 1 1 calc R . .
C10A C 0.2461(9) 0.4712(14) 0.5804(2) 0.043(3) Uani 1 1 d . . .
H10A H 0.1889 0.4005 0.5690 0.052 Uiso 1 1 calc R . .
C11 C 0.1750(8) 0.1086(13) 0.2598(2) 0.047(2) Uani 1 1 d . . .
C18 C 0.3101(12) -0.4006(17) 0.3108(3) 0.082(4) Uani 1 1 d . . .
H18 H 0.2799 -0.5014 0.2997 0.098 Uiso 1 1 calc R . .
C10 C 0.0491(9) -0.0315(15) 0.2157(2) 0.047(3) Uani 1 1 d . . .
H10 H -0.0086 -0.1054 0.2264 0.056 Uiso 1 1 calc R . .
C7A C 0.4084(7) 0.6635(13) 0.5936(3) 0.051(2) Uani 1 1 d . . .
H7A H 0.4790 0.7435 0.5928 0.062 Uiso 1 1 calc R . .
C15 C 0.4062(10) -0.1054(17) 0.3436(2) 0.063(3) Uani 1 1 d . . .
C5A C 0.0580(9) 0.8288(15) 0.5739(3) 0.061(3) Uani 1 1 d . . .
H5A H 0.0065 0.7608 0.5608 0.073 Uiso 1 1 calc R . .
C7 C 0.2087(7) 0.1678(14) 0.2045(3) 0.059(3) Uani 1 1 d . . .
H7 H 0.2772 0.2512 0.2061 0.071 Uiso 1 1 calc R . .
C4 C -0.1482(9) 0.3269(16) 0.1937(3) 0.062(3) Uani 1 1 d . . .
H4 H -0.2070 0.2597 0.1822 0.075 Uiso 1 1 calc R . .
C9A C 0.3456(10) 0.6068(17) 0.6190(2) 0.062(3) Uani 1 1 d . . .
H9A H 0.3667 0.6426 0.6384 0.075 Uiso 1 1 calc R . .
C2A C 0.2106(8) 1.0108(12) 0.5913(4) 0.069(4) Uani 1 1 d . . .
H2A H 0.2822 1.0889 0.5924 0.082 Uiso 1 1 calc R . .
C8 C 0.1512(10) 0.1138(18) 0.1785(2) 0.063(3) Uani 1 1 d . . .
H8 H 0.1740 0.1534 0.1594 0.075 Uiso 1 1 calc R . .
C3A C 0.0485(9) 0.8303(16) 0.6038(3) 0.058(3) Uani 1 1 d . . .
H3A H -0.0117 0.7651 0.6152 0.070 Uiso 1 1 calc R . .
C19 C 0.4575(10) 0.0347(19) 0.3601(2) 0.073(3) Uani 1 1 d . . .
H19 H 0.4180 0.1512 0.3599 0.088 Uiso 1 1 calc R . .
C9 C 0.0520(11) -0.0112(16) 0.1854(3) 0.057(3) Uani 1 1 d . . .
H9 H -0.0023 -0.0698 0.1717 0.069 Uiso 1 1 calc R . .
C21 C 0.6204(13) -0.165(3) 0.3779(4) 0.113(6) Uani 1 1 d . . .
H21 H 0.6946 -0.1825 0.3893 0.136 Uiso 1 1 calc R . .
C2 C 0.0112(9) 0.5049(12) 0.2062(5) 0.073(4) Uani 1 1 d . . .
H2 H 0.0819 0.5848 0.2050 0.088 Uiso 1 1 calc R . .
C22 C 0.5720(11) -0.310(2) 0.3629(3) 0.096(5) Uani 1 1 d . . .
H22 H 0.6096 -0.4275 0.3640 0.115 Uiso 1 1 calc R . .
C3 C -0.0590(12) 0.4371(17) 0.1826(3) 0.069(3) Uani 1 1 d . . .
H3 H -0.0459 0.4640 0.1624 0.083 Uiso 1 1 calc R . .
C1A C 0.1559(10) 0.9439(15) 0.5662(3) 0.062(3) Uani 1 1 d . . .
H1A H 0.1812 0.9720 0.5467 0.074 Uiso 1 1 calc R . .
C20 C 0.5656(12) 0.009(3) 0.3771(2) 0.092(4) Uani 1 1 d . . .
H20 H 0.6013 0.1070 0.3880 0.111 Uiso 1 1 calc R . .
C12 C 0.0852(8) 0.0269(15) 0.2818(2) 0.057(3) Uani 1 1 d . . .
H12A H -0.0029 0.0452 0.2751 0.068 Uiso 1 1 calc R . .
H12B H 0.0950 0.0905 0.3009 0.068 Uiso 1 1 calc R . .
C14 C 0.2978(8) -0.0853(14) 0.3244(2) 0.055(3) Uani 1 1 d . . .
H14 H 0.2597 0.0315 0.3225 0.066 Uiso 1 1 calc R . .
O1A O 0.4813(6) 0.6886(11) 0.53181(16) 0.073(2) Uani 1 1 d . . .
C14A C 0.5002(5) 0.3960(8) 0.47171(12) 0.063(3) Uani 1 1 d G . .
H14A H 0.4689 0.5172 0.4704 0.075 Uiso 1 1 calc R . .
C13A C 0.4400(5) 0.2698(11) 0.48969(11) 0.054(3) Uani 1 1 d G . .
C18A C 0.4858(6) 0.0925(10) 0.49164(13) 0.073(3) Uani 1 1 d G . .
H18A H 0.4446 0.0062 0.5039 0.088 Uiso 1 1 calc R . .
C17A C 0.5919(7) 0.0412(8) 0.47561(14) 0.092(4) Uani 1 1 d G . .
H17A H 0.6232 -0.0800 0.4769 0.110 Uiso 1 1 calc R . .
C16A C 0.6521(5) 0.1674(8) 0.45762(11) 0.083(4) Uani 1 1 d G . .
C15A C 0.6063(4) 0.3448(8) 0.45567(10) 0.060(3) Uani 1 1 d G . .
C19A C 0.6666(6) 0.4709(10) 0.43768(12) 0.096(5) Uani 1 1 d G . .
H19A H 0.6353 0.5921 0.4363 0.115 Uiso 1 1 calc R . .
C20A C 0.7727(6) 0.4197(13) 0.42165(12) 0.119(7) Uani 1 1 d G . .
H20A H 0.8139 0.5059 0.4094 0.142 Uiso 1 1 calc R . .
C21A C 0.8185(5) 0.2423(15) 0.42360(14) 0.122(7) Uani 1 1 d G . .
H21A H 0.8910 0.2073 0.4126 0.146 Uiso 1 1 calc R . .
C22A C 0.7582(5) 0.1162(11) 0.44158(15) 0.118(7) Uani 1 1 d G . .
H22A H 0.7896 -0.0050 0.4429 0.142 Uiso 1 1 calc R . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;

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
Fe1A C2A 2.019(9) . ?
Fe1A C4A 2.022(10) . ?
Fe1A C10A 2.024(10) . ?
Fe1A C9A 2.031(10) . ?
Fe1A C6A 2.031(8) . ?
Fe1A C5A 2.034(9) . ?
Fe1A C3A 2.034(10) . ?
Fe1A C8A 2.035(12) . ?
Fe1A C7A 2.042(7) . ?
Fe1A C1A 2.044(11) . ?
Fe1 C2 1.986(9) . ?
Fe1 C1 2.006(10) . ?
Fe1 C4 2.013(10) . ?
Fe1 C7 2.017(7) . ?
Fe1 C3 2.019(11) . ?
Fe1 C10 2.021(11) . ?
Fe1 C6 2.027(9) . ?
Fe1 C8 2.033(10) . ?
Fe1 C9 2.046(11) . ?
Fe1 C5 2.063(9) . ?
S1 C13 1.761(10) . ?
S1 C12 1.778(11) . ?
S1A C13A 1.766(6) . ?
S1A C12A 1.777(11) . ?
O1 C11 1.222(10) . ?
C13 C14 1.350(12) . ?
C13 C18 1.431(15) . ?
C6 C7 1.412(13) . ?
C6 C10 1.444(13) . ?
C6 C11 1.483(13) . ?
C6A C7A 1.416(12) . ?
C6A C10A 1.432(12) . ?
C6A C11A 1.466(13) . ?
C4A C3A 1.375(14) . ?
C4A C2A 1.378(16) . ?
C4A H4A 0.9500 . ?
C12A C11A 1.513(13) . ?
C12A H12C 0.9900 . ?
C12A H12D 0.9900 . ?
C16 C17 1.380(16) . ?
C16 C15 1.398(16) . ?
C16 C22 1.422(15) . ?
C17 C18 1.373(16) . ?
C17 H17 0.9500 . ?
C11A O1A 1.226(10) . ?
C1 C5 1.387(14) . ?
C1 C2 1.400(18) . ?
C1 H1 0.9500 . ?
C5 C4 1.391(13) . ?
C5 H5 0.9500 . ?
C8A C10A 1.410(13) . ?
C8A C9A 1.411(15) . ?
C8A H8A 0.9500 . ?
C10A H10A 0.9500 . ?
C11 C12 1.505(13) . ?
C18 H18 0.9500 . ?
C10 C9 1.390(14) . ?
C10 H10 0.9500 . ?
C7A C9A 1.393(13) . ?
C7A H7A 0.9500 . ?
C15 C19 1.384(15) . ?
C15 C14 1.450(13) . ?
C5A C3A 1.366(13) . ?
C5A C1A 1.381(14) . ?
C5A H5A 0.9500 . ?
C7 C8 1.388(14) . ?
C7 H7 0.9500 . ?
C4 C3 1.341(15) . ?
C4 H4 0.9500 . ?
C9A H9A 0.9500 . ?
C2A C1A 1.370(17) . ?
C2A H2A 0.9500 . ?
C8 C9 1.427(15) . ?
C8 H8 0.9500 . ?
C3A H3A 0.9500 . ?
C19 C20 1.393(14) . ?
C19 H19 0.9500 . ?
C9 H9 0.9500 . ?
C21 C22 1.36(2) . ?
C21 C20 1.40(2) . ?
C21 H21 0.9500 . ?
C2 C3 1.399(17) . ?
C2 H2 0.9500 . ?
C22 H22 0.9500 . ?
C3 H3 0.9500 . ?
C1A H1A 0.9500 . ?
C20 H20 0.9500 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C14 H14 0.9500 . ?
C14A C13A 1.3900 . ?
C14A C15A 1.3900 . ?
C14A H14A 0.9500 . ?
C13A C18A 1.3900 . ?
C18A C17A 1.3900 . ?
C18A H18A 0.9500 . ?
C17A C16A 1.3900 . ?
C17A H17A 0.9500 . ?
C16A C15A 1.3900 . ?
C16A C22A 1.3900 . ?
C15A C19A 1.3900 . ?
C19A C20A 1.3900 . ?
C19A H19A 0.9500 . ?
C20A C21A 1.3900 . ?
C20A H20A 0.9500 . ?
C21A C22A 1.3900 . ?
C21A H21A 0.9500 . ?
C22A H22A 0.9500 . ?

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
C2A Fe1A C4A 39.9(5) . . ?
C2A Fe1A C10A 163.8(6) . . ?
C4A Fe1A C10A 154.7(5) . . ?
C2A Fe1A C9A 120.7(5) . . ?
C4A Fe1A C9A 108.0(5) . . ?
C10A Fe1A C9A 68.3(5) . . ?
C2A Fe1A C6A 126.4(5) . . ?
C4A Fe1A C6A 162.6(4) . . ?
C10A Fe1A C6A 41.3(3) . . ?
C9A Fe1A C6A 67.9(4) . . ?
C2A Fe1A C5A 67.0(4) . . ?
C4A Fe1A C5A 66.2(4) . . ?
C10A Fe1A C5A 109.0(4) . . ?
C9A Fe1A C5A 161.5(5) . . ?
C6A Fe1A C5A 123.0(4) . . ?
C2A Fe1A C3A 67.0(4) . . ?
C4A Fe1A C3A 39.6(4) . . ?
C10A Fe1A C3A 120.6(4) . . ?
C9A Fe1A C3A 125.2(5) . . ?
C6A Fe1A C3A 156.6(4) . . ?
C5A Fe1A C3A 39.2(4) . . ?
C2A Fe1A C8A 154.7(6) . . ?
C4A Fe1A C8A 120.1(5) . . ?
C10A Fe1A C8A 40.6(4) . . ?
C9A Fe1A C8A 40.6(4) . . ?
C6A Fe1A C8A 68.7(4) . . ?
C5A Fe1A C8A 125.4(5) . . ?
C3A Fe1A C8A 107.5(5) . . ?
C2A Fe1A C7A 108.5(4) . . ?
C4A Fe1A C7A 125.4(4) . . ?
C10A Fe1A C7A 68.9(4) . . ?
C9A Fe1A C7A 40.0(4) . . ?
C6A Fe1A C7A 40.7(4) . . ?
C5A Fe1A C7A 157.7(5) . . ?
C3A Fe1A C7A 161.3(4) . . ?
C8A Fe1A C7A 68.3(4) . . ?
C2A Fe1A C1A 39.4(5) . . ?
C4A Fe1A C1A 65.7(4) . . ?
C10A Fe1A C1A 127.6(5) . . ?
C9A Fe1A C1A 156.1(5) . . ?
C6A Fe1A C1A 110.8(4) . . ?
C5A Fe1A C1A 39.6(4) . . ?
C3A Fe1A C1A 65.9(4) . . ?
C8A Fe1A C1A 163.0(5) . . ?
C7A Fe1A C1A 123.1(4) . . ?
C2 Fe1 C1 41.0(5) . . ?
C2 Fe1 C4 66.9(5) . . ?
C1 Fe1 C4 66.8(4) . . ?
C2 Fe1 C7 107.8(4) . . ?
C1 Fe1 C7 121.7(5) . . ?
C4 Fe1 C7 161.6(5) . . ?
C2 Fe1 C3 40.9(5) . . ?
C1 Fe1 C3 68.1(4) . . ?
C4 Fe1 C3 38.8(4) . . ?
C7 Fe1 C3 125.7(5) . . ?
C2 Fe1 C10 165.7(7) . . ?
C1 Fe1 C10 127.8(5) . . ?
C4 Fe1 C10 120.4(4) . . ?
C7 Fe1 C10 69.1(4) . . ?
C3 Fe1 C10 152.3(5) . . ?
C2 Fe1 C6 126.8(5) . . ?
C1 Fe1 C6 109.5(4) . . ?
C4 Fe1 C6 156.3(5) . . ?
C7 Fe1 C6 40.9(4) . . ?
C3 Fe1 C6 163.9(5) . . ?
C10 Fe1 C6 41.8(4) . . ?
C2 Fe1 C8 119.0(6) . . ?
C1 Fe1 C8 155.0(5) . . ?
C4 Fe1 C8 125.4(5) . . ?
C7 Fe1 C8 40.1(4) . . ?
C3 Fe1 C8 106.8(5) . . ?
C10 Fe1 C8 68.2(5) . . ?
C6 Fe1 C8 68.3(4) . . ?
C2 Fe1 C9 153.2(7) . . ?
C1 Fe1 C9 163.4(5) . . ?
C4 Fe1 C9 107.8(5) . . ?
C7 Fe1 C9 68.4(4) . . ?
C3 Fe1 C9 118.3(5) . . ?
C10 Fe1 C9 40.0(4) . . ?
C6 Fe1 C9 68.7(4) . . ?
C8 Fe1 C9 41.0(4) . . ?
C2 Fe1 C5 67.8(5) . . ?
C1 Fe1 C5 39.8(4) . . ?
C4 Fe1 C5 39.9(4) . . ?
C7 Fe1 C5 156.6(5) . . ?
C3 Fe1 C5 67.1(4) . . ?
C10 Fe1 C5 109.1(4) . . ?
C6 Fe1 C5 122.0(4) . . ?
C8 Fe1 C5 162.7(5) . . ?
C9 Fe1 C5 126.1(5) . . ?
C13 S1 C12 106.1(5) . . ?
C13A S1A C12A 106.0(4) . . ?
C14 C13 C18 118.9(10) . . ?
C14 C13 S1 123.7(9) . . ?
C18 C13 S1 117.3(10) . . ?
C7 C6 C10 106.5(9) . . ?
C7 C6 C11 126.2(10) . . ?
C10 C6 C11 127.0(9) . . ?
C7 C6 Fe1 69.2(5) . . ?
C10 C6 Fe1 68.9(5) . . ?
C11 C6 Fe1 122.0(7) . . ?
C7A C6A C10A 107.8(8) . . ?
C7A C6A C11A 124.1(9) . . ?
C10A C6A C11A 127.9(9) . . ?
C7A C6A Fe1A 70.1(5) . . ?
C10A C6A Fe1A 69.1(5) . . ?
C11A C6A Fe1A 122.7(6) . . ?
C3A C4A C2A 108.8(10) . . ?
C3A C4A Fe1A 70.6(6) . . ?
C2A C4A Fe1A 69.9(6) . . ?
C3A C4A H4A 125.6 . . ?
C2A C4A H4A 125.6 . . ?
Fe1A C4A H4A 125.4 . . ?
C11A C12A S1A 112.1(7) . . ?
C11A C12A H12C 109.2 . . ?
S1A C12A H12C 109.2 . . ?
C11A C12A H12D 109.2 . . ?
S1A C12A H12D 109.2 . . ?
H12C C12A H12D 107.9 . . ?
C17 C16 C15 118.7(11) . . ?
C17 C16 C22 119.2(15) . . ?
C15 C16 C22 122.1(14) . . ?
C18 C17 C16 123.9(12) . . ?
C18 C17 H17 118.0 . . ?
C16 C17 H17 118.0 . . ?
O1A C11A C6A 121.8(9) . . ?
O1A C11A C12A 120.5(9) . . ?
C6A C11A C12A 117.6(8) . . ?
C5 C1 C2 108.4(10) . . ?
C5 C1 Fe1 72.3(6) . . ?
C2 C1 Fe1 68.7(6) . . ?
C5 C1 H1 125.8 . . ?
C2 C1 H1 125.8 . . ?
Fe1 C1 H1 124.8 . . ?
C1 C5 C4 105.7(10) . . ?
C1 C5 Fe1 67.9(5) . . ?
C4 C5 Fe1 68.1(6) . . ?
C1 C5 H5 127.2 . . ?
C4 C5 H5 127.2 . . ?
Fe1 C5 H5 128.3 . . ?
C10A C8A C9A 107.5(11) . . ?
C10A C8A Fe1A 69.2(7) . . ?
C9A C8A Fe1A 69.5(7) . . ?
C10A C8A H8A 126.2 . . ?
C9A C8A H8A 126.2 . . ?
Fe1A C8A H8A 126.6 . . ?
C8A C10A C6A 107.6(10) . . ?
C8A C10A Fe1A 70.1(8) . . ?
C6A C10A Fe1A 69.6(5) . . ?
C8A C10A H10A 126.2 . . ?
C6A C10A H10A 126.2 . . ?
Fe1A C10A H10A 125.7 . . ?
O1 C11 C6 120.8(9) . . ?
O1 C11 C12 121.1(9) . . ?
C6 C11 C12 118.1(8) . . ?
C17 C18 C13 118.3(11) . . ?
C17 C18 H18 120.8 . . ?
C13 C18 H18 120.8 . . ?
C9 C10 C6 108.4(10) . . ?
C9 C10 Fe1 71.0(7) . . ?
C6 C10 Fe1 69.3(6) . . ?
C9 C10 H10 125.8 . . ?
C6 C10 H10 125.8 . . ?
Fe1 C10 H10 125.5 . . ?
C9A C7A C6A 107.6(8) . . ?
C9A C7A Fe1A 69.6(5) . . ?
C6A C7A Fe1A 69.2(4) . . ?
C9A C7A H7A 126.2 . . ?
C6A C7A H7A 126.2 . . ?
Fe1A C7A H7A 126.6 . . ?
C19 C15 C16 118.0(12) . . ?
C19 C15 C14 124.2(11) . . ?
C16 C15 C14 117.7(11) . . ?
C3A C5A C1A 107.7(11) . . ?
C3A C5A Fe1A 70.4(6) . . ?
C1A C5A Fe1A 70.6(6) . . ?
C3A C5A H5A 126.2 . . ?
C1A C5A H5A 126.2 . . ?
Fe1A C5A H5A 124.4 . . ?
C8 C7 C6 108.9(9) . . ?
C8 C7 Fe1 70.6(5) . . ?
C6 C7 Fe1 69.9(5) . . ?
C8 C7 H7 125.6 . . ?
C6 C7 H7 125.6 . . ?
Fe1 C7 H7 125.5 . . ?
C3 C4 C5 111.3(11) . . ?
C3 C4 Fe1 70.8(6) . . ?
C5 C4 Fe1 72.0(6) . . ?
C3 C4 H4 124.4 . . ?
C5 C4 H4 124.4 . . ?
Fe1 C4 H4 124.4 . . ?
C7A C9A C8A 109.5(10) . . ?
C7A C9A Fe1A 70.4(5) . . ?
C8A C9A Fe1A 69.9(6) . . ?
C7A C9A H9A 125.3 . . ?
C8A C9A H9A 125.3 . . ?
Fe1A C9A H9A 126.0 . . ?
C1A C2A C4A 106.8(8) . . ?
C1A C2A Fe1A 71.3(6) . . ?
C4A C2A Fe1A 70.2(6) . . ?
C1A C2A H2A 126.6 . . ?
C4A C2A H2A 126.6 . . ?
Fe1A C2A H2A 123.6 . . ?
C7 C8 C9 108.5(10) . . ?
C7 C8 Fe1 69.4(5) . . ?
C9 C8 Fe1 70.0(6) . . ?
C7 C8 H8 125.7 . . ?
C9 C8 H8 125.7 . . ?
Fe1 C8 H8 126.5 . . ?
C5A C3A C4A 107.8(11) . . ?
C5A C3A Fe1A 70.4(6) . . ?
C4A C3A Fe1A 69.7(6) . . ?
C5A C3A H3A 126.1 . . ?
C4A C3A H3A 126.1 . . ?
Fe1A C3A H3A 125.4 . . ?
C15 C19 C20 121.5(13) . . ?
C15 C19 H19 119.2 . . ?
C20 C19 H19 119.2 . . ?
C10 C9 C8 107.6(10) . . ?
C10 C9 Fe1 69.0(7) . . ?
C8 C9 Fe1 69.0(6) . . ?
C10 C9 H9 126.2 . . ?
C8 C9 H9 126.2 . . ?
Fe1 C9 H9 127.3 . . ?
C22 C21 C20 122.9(15) . . ?
C22 C21 H21 118.6 . . ?
C20 C21 H21 118.6 . . ?
C3 C2 C1 107.4(9) . . ?
C3 C2 Fe1 70.8(6) . . ?
C1 C2 Fe1 70.3(6) . . ?
C3 C2 H2 126.3 . . ?
C1 C2 H2 126.3 . . ?
Fe1 C2 H2 124.2 . . ?
C21 C22 C16 117.0(15) . . ?
C21 C22 H22 121.5 . . ?
C16 C22 H22 121.5 . . ?
C4 C3 C2 107.2(11) . . ?
C4 C3 Fe1 70.3(7) . . ?
C2 C3 Fe1 68.3(6) . . ?
C4 C3 H3 126.4 . . ?
C2 C3 H3 126.4 . . ?
Fe1 C3 H3 126.5 . . ?
C2A C1A C5A 108.8(11) . . ?
C2A C1A Fe1A 69.3(6) . . ?
C5A C1A Fe1A 69.8(6) . . ?
C2A C1A H1A 125.6 . . ?
C5A C1A H1A 125.6 . . ?
Fe1A C1A H1A 126.9 . . ?
C19 C20 C21 118.4(15) . . ?
C19 C20 H20 120.8 . . ?
C21 C20 H20 120.8 . . ?
C11 C12 S1 111.6(6) . . ?
C11 C12 H12A 109.3 . . ?
S1 C12 H12A 109.3 . . ?
C11 C12 H12B 109.3 . . ?
S1 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
C13 C14 C15 122.3(10) . . ?
C13 C14 H14 118.8 . . ?
C15 C14 H14 118.8 . . ?
C13A C14A C15A 120.0 . . ?
C13A C14A H14A 120.0 . . ?
C15A C14A H14A 120.0 . . ?
C14A C13A C18A 120.0 . . ?
C14A C13A S1A 126.0(4) . . ?
C18A C13A S1A 113.9(4) . . ?
C13A C18A C17A 120.0 . . ?
C13A C18A H18A 120.0 . . ?
C17A C18A H18A 120.0 . . ?
C16A C17A C18A 120.0 . . ?
C16A C17A H17A 120.0 . . ?
C18A C17A H17A 120.0 . . ?
C17A C16A C15A 120.0 . . ?
C17A C16A C22A 120.0 . . ?
C15A C16A C22A 120.0 . . ?
C19A C15A C16A 120.0 . . ?
C19A C15A C14A 120.0 . . ?
C16A C15A C14A 120.0 . . ?
C15A C19A C20A 120.0 . . ?
C15A C19A H19A 120.0 . . ?
C20A C19A H19A 120.0 . . ?
C21A C20A C19A 120.0 . . ?
C21A C20A H20A 120.0 . . ?
C19A C20A H20A 120.0 . . ?
C20A C21A C22A 120.0 . . ?
C20A C21A H21A 120.0 . . ?
C22A C21A H21A 120.0 . . ?
C21A C22A C16A 120.0 . . ?
C21A C22A H22A 120.0 . . ?
C16A C22A H22A 120.0 . . ?

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
C12 S1 C13 C14 14.4(9) . . . . ?
C12 S1 C13 C18 -165.5(8) . . . . ?
C2 Fe1 C6 C7 -73.6(9) . . . . ?
C1 Fe1 C6 C7 -116.4(7) . . . . ?
C4 Fe1 C6 C7 167.1(11) . . . . ?
C3 Fe1 C6 C7 -37.9(19) . . . . ?
C10 Fe1 C6 C7 118.2(9) . . . . ?
C8 Fe1 C6 C7 37.1(6) . . . . ?
C9 Fe1 C6 C7 81.2(7) . . . . ?
C5 Fe1 C6 C7 -158.6(7) . . . . ?
C2 Fe1 C6 C10 168.1(8) . . . . ?
C1 Fe1 C6 C10 125.4(7) . . . . ?
C4 Fe1 C6 C10 48.9(14) . . . . ?
C7 Fe1 C6 C10 -118.2(9) . . . . ?
C3 Fe1 C6 C10 -156.1(16) . . . . ?
C8 Fe1 C6 C10 -81.2(7) . . . . ?
C9 Fe1 C6 C10 -37.0(7) . . . . ?
C5 Fe1 C6 C10 83.1(7) . . . . ?
C2 Fe1 C6 C11 46.8(11) . . . . ?
C1 Fe1 C6 C11 4.1(10) . . . . ?
C4 Fe1 C6 C11 -72.4(15) . . . . ?
C7 Fe1 C6 C11 120.5(11) . . . . ?
C3 Fe1 C6 C11 82.6(19) . . . . ?
C10 Fe1 C6 C11 -121.3(10) . . . . ?
C8 Fe1 C6 C11 157.5(10) . . . . ?
C9 Fe1 C6 C11 -158.3(10) . . . . ?
C5 Fe1 C6 C11 -38.1(10) . . . . ?
C2A Fe1A C6A C7A 75.4(8) . . . . ?
C4A Fe1A C6A C7A 42.2(17) . . . . ?
C10A Fe1A C6A C7A -119.1(8) . . . . ?
C9A Fe1A C6A C7A -37.3(6) . . . . ?
C5A Fe1A C6A C7A 159.6(6) . . . . ?
C3A Fe1A C6A C7A -166.0(10) . . . . ?
C8A Fe1A C6A C7A -81.2(6) . . . . ?
C1A Fe1A C6A C7A 117.0(7) . . . . ?
C2A Fe1A C6A C10A -165.5(8) . . . . ?
C4A Fe1A C6A C10A 161.3(14) . . . . ?
C9A Fe1A C6A C10A 81.8(7) . . . . ?
C5A Fe1A C6A C10A -81.3(7) . . . . ?
C3A Fe1A C6A C10A -46.9(13) . . . . ?
C8A Fe1A C6A C10A 37.9(6) . . . . ?
C7A Fe1A C6A C10A 119.1(8) . . . . ?
C1A Fe1A C6A C10A -123.9(7) . . . . ?
C2A Fe1A C6A C11A -43.1(11) . . . . ?
C4A Fe1A C6A C11A -76.2(18) . . . . ?
C10A Fe1A C6A C11A 122.4(10) . . . . ?
C9A Fe1A C6A C11A -155.8(10) . . . . ?
C5A Fe1A C6A C11A 41.1(10) . . . . ?
C3A Fe1A C6A C11A 75.6(14) . . . . ?
C8A Fe1A C6A C11A 160.4(10) . . . . ?
C7A Fe1A C6A C11A -118.5(11) . . . . ?
C1A Fe1A C6A C11A -1.4(10) . . . . ?
C2A Fe1A C4A C3A 119.5(10) . . . . ?
C10A Fe1A C4A C3A -46.7(13) . . . . ?
C9A Fe1A C4A C3A -123.8(7) . . . . ?
C6A Fe1A C4A C3A 162.9(13) . . . . ?
C5A Fe1A C4A C3A 37.4(7) . . . . ?
C8A Fe1A C4A C3A -81.1(8) . . . . ?
C7A Fe1A C4A C3A -164.6(7) . . . . ?
C1A Fe1A C4A C3A 80.9(7) . . . . ?
C10A Fe1A C4A C2A -166.2(11) . . . . ?
C9A Fe1A C4A C2A 116.7(7) . . . . ?
C6A Fe1A C4A C2A 43.4(17) . . . . ?
C5A Fe1A C4A C2A -82.1(7) . . . . ?
C3A Fe1A C4A C2A -119.5(10) . . . . ?
C8A Fe1A C4A C2A 159.4(7) . . . . ?
C7A Fe1A C4A C2A 75.9(8) . . . . ?
C1A Fe1A C4A C2A -38.6(6) . . . . ?
C13A S1A C12A C11A -76.8(7) . . . . ?
C15 C16 C17 C18 -0.6(16) . . . . ?
C22 C16 C17 C18 -178.4(10) . . . . ?
C7A C6A C11A O1A 16.4(14) . . . . ?
C10A C6A C11A O1A -168.9(10) . . . . ?
Fe1A C6A C11A O1A 103.3(10) . . . . ?
C7A C6A C11A C12A -167.2(8) . . . . ?
C10A C6A C11A C12A 7.5(14) . . . . ?
Fe1A C6A C11A C12A -80.4(11) . . . . ?
S1A C12A C11A O1A 101.4(10) . . . . ?
S1A C12A C11A C6A -75.0(10) . . . . ?
C2 Fe1 C1 C5 118.7(10) . . . . ?
C4 Fe1 C1 C5 37.8(7) . . . . ?
C7 Fe1 C1 C5 -160.6(7) . . . . ?
C3 Fe1 C1 C5 80.0(7) . . . . ?
C10 Fe1 C1 C5 -73.7(8) . . . . ?
C6 Fe1 C1 C5 -117.1(7) . . . . ?
C8 Fe1 C1 C5 162.8(10) . . . . ?
C9 Fe1 C1 C5 -36.4(18) . . . . ?
C4 Fe1 C1 C2 -80.9(7) . . . . ?
C7 Fe1 C1 C2 80.7(8) . . . . ?
C3 Fe1 C1 C2 -38.7(7) . . . . ?
C10 Fe1 C1 C2 167.6(7) . . . . ?
C6 Fe1 C1 C2 124.2(7) . . . . ?
C8 Fe1 C1 C2 44.1(13) . . . . ?
C9 Fe1 C1 C2 -155.1(15) . . . . ?
C5 Fe1 C1 C2 -118.7(10) . . . . ?
C2 C1 C5 C4 1.6(12) . . . . ?
Fe1 C1 C5 C4 -57.9(8) . . . . ?
C2 C1 C5 Fe1 59.5(7) . . . . ?
C2 Fe1 C5 C1 -38.5(8) . . . . ?
C4 Fe1 C5 C1 -118.5(11) . . . . ?
C7 Fe1 C5 C1 45.2(14) . . . . ?
C3 Fe1 C5 C1 -82.9(7) . . . . ?
C10 Fe1 C5 C1 126.6(7) . . . . ?
C6 Fe1 C5 C1 82.1(8) . . . . ?
C8 Fe1 C5 C1 -155.3(15) . . . . ?
C9 Fe1 C5 C1 167.9(7) . . . . ?
C2 Fe1 C5 C4 80.1(9) . . . . ?
C1 Fe1 C5 C4 118.5(11) . . . . ?
C7 Fe1 C5 C4 163.8(10) . . . . ?
C3 Fe1 C5 C4 35.6(7) . . . . ?
C10 Fe1 C5 C4 -114.9(8) . . . . ?
C6 Fe1 C5 C4 -159.3(7) . . . . ?
C8 Fe1 C5 C4 -36.8(19) . . . . ?
C9 Fe1 C5 C4 -73.6(9) . . . . ?
C2A Fe1A C8A C10A -170.0(8) . . . . ?
C4A Fe1A C8A C10A 158.2(6) . . . . ?
C9A Fe1A C8A C10A -119.0(10) . . . . ?
C6A Fe1A C8A C10A -38.6(6) . . . . ?
C5A Fe1A C8A C10A 77.5(8) . . . . ?
C3A Fe1A C8A C10A 116.9(7) . . . . ?
C7A Fe1A C8A C10A -82.4(7) . . . . ?
C1A Fe1A C8A C10A 52.8(17) . . . . ?
C2A Fe1A C8A C9A -51.0(13) . . . . ?
C4A Fe1A C8A C9A -82.7(7) . . . . ?
C10A Fe1A C8A C9A 119.0(10) . . . . ?
C6A Fe1A C8A C9A 80.5(6) . . . . ?
C5A Fe1A C8A C9A -163.5(7) . . . . ?
C3A Fe1A C8A C9A -124.1(7) . . . . ?
C7A Fe1A C8A C9A 36.6(6) . . . . ?
C1A Fe1A C8A C9A 171.8(13) . . . . ?
C9A C8A C10A C6A 0.5(13) . . . . ?
Fe1A C8A C10A C6A 59.7(7) . . . . ?
C9A C8A C10A Fe1A -59.2(8) . . . . ?
C7A C6A C10A C8A -0.5(12) . . . . ?
C11A C6A C10A C8A -175.8(9) . . . . ?
Fe1A C6A C10A C8A -60.1(8) . . . . ?
C7A C6A C10A Fe1A 59.6(6) . . . . ?
C11A C6A C10A Fe1A -115.8(9) . . . . ?
C2A Fe1A C10A C8A 164.6(13) . . . . ?
C4A Fe1A C10A C8A -48.5(13) . . . . ?
C9A Fe1A C10A C8A 37.8(7) . . . . ?
C6A Fe1A C10A C8A 118.5(9) . . . . ?
C5A Fe1A C10A C8A -122.7(7) . . . . ?
C3A Fe1A C10A C8A -81.2(8) . . . . ?
C7A Fe1A C10A C8A 80.9(7) . . . . ?
C1A Fe1A C10A C8A -162.9(7) . . . . ?
C2A Fe1A C10A C6A 46.1(17) . . . . ?
C4A Fe1A C10A C6A -167.1(9) . . . . ?
C9A Fe1A C10A C6A -80.7(6) . . . . ?
C5A Fe1A C10A C6A 118.7(6) . . . . ?
C3A Fe1A C10A C6A 160.3(6) . . . . ?
C8A Fe1A C10A C6A -118.5(9) . . . . ?
C7A Fe1A C10A C6A -37.6(5) . . . . ?
C1A Fe1A C10A C6A 78.6(7) . . . . ?
C7 C6 C11 O1 -13.0(14) . . . . ?
C10 C6 C11 O1 174.1(9) . . . . ?
Fe1 C6 C11 O1 -99.4(10) . . . . ?
C7 C6 C11 C12 168.8(8) . . . . ?
C10 C6 C11 C12 -4.1(14) . . . . ?
Fe1 C6 C11 C12 82.4(10) . . . . ?
C16 C17 C18 C13 -0.6(16) . . . . ?
C14 C13 C18 C17 2.5(15) . . . . ?
S1 C13 C18 C17 -177.6(8) . . . . ?
C7 C6 C10 C9 1.3(11) . . . . ?
C11 C6 C10 C9 175.4(9) . . . . ?
Fe1 C6 C10 C9 60.5(8) . . . . ?
C7 C6 C10 Fe1 -59.2(6) . . . . ?
C11 C6 C10 Fe1 114.9(9) . . . . ?
C2 Fe1 C10 C9 -161.0(15) . . . . ?
C1 Fe1 C10 C9 164.4(7) . . . . ?
C4 Fe1 C10 C9 81.4(8) . . . . ?
C7 Fe1 C10 C9 -81.0(8) . . . . ?
C3 Fe1 C10 C9 46.9(13) . . . . ?
C6 Fe1 C10 C9 -119.1(9) . . . . ?
C8 Fe1 C10 C9 -37.9(7) . . . . ?
C5 Fe1 C10 C9 123.8(7) . . . . ?
C2 Fe1 C10 C6 -42(2) . . . . ?
C1 Fe1 C10 C6 -76.4(7) . . . . ?
C4 Fe1 C10 C6 -159.4(6) . . . . ?
C7 Fe1 C10 C6 38.1(6) . . . . ?
C3 Fe1 C10 C6 166.0(9) . . . . ?
C8 Fe1 C10 C6 81.3(6) . . . . ?
C9 Fe1 C10 C6 119.1(9) . . . . ?
C5 Fe1 C10 C6 -117.0(6) . . . . ?
C10A C6A C7A C9A 0.2(10) . . . . ?
C11A C6A C7A C9A 175.8(9) . . . . ?
Fe1A C6A C7A C9A 59.2(6) . . . . ?
C10A C6A C7A Fe1A -59.0(6) . . . . ?
C11A C6A C7A Fe1A 116.6(8) . . . . ?
C2A Fe1A C7A C9A 116.1(8) . . . . ?
C4A Fe1A C7A C9A 75.2(9) . . . . ?
C10A Fe1A C7A C9A -80.9(7) . . . . ?
C6A Fe1A C7A C9A -119.1(9) . . . . ?
C5A Fe1A C7A C9A -169.6(11) . . . . ?
C3A Fe1A C7A C9A 43.3(16) . . . . ?
C8A Fe1A C7A C9A -37.1(7) . . . . ?
C1A Fe1A C7A C9A 157.1(7) . . . . ?
C2A Fe1A C7A C6A -124.8(8) . . . . ?
C4A Fe1A C7A C6A -165.7(7) . . . . ?
C10A Fe1A C7A C6A 38.2(6) . . . . ?
C9A Fe1A C7A C6A 119.1(9) . . . . ?
C5A Fe1A C7A C6A -50.5(13) . . . . ?
C3A Fe1A C7A C6A 162.5(12) . . . . ?
C8A Fe1A C7A C6A 82.0(6) . . . . ?
C1A Fe1A C7A C6A -83.8(7) . . . . ?
C17 C16 C15 C19 -179.5(9) . . . . ?
C22 C16 C15 C19 -1.8(15) . . . . ?
C17 C16 C15 C14 0.0(14) . . . . ?
C22 C16 C15 C14 177.8(9) . . . . ?
C2A Fe1A C5A C3A -81.4(9) . . . . ?
C4A Fe1A C5A C3A -37.8(8) . . . . ?
C10A Fe1A C5A C3A 115.5(8) . . . . ?
C9A Fe1A C5A C3A 37.5(19) . . . . ?
C6A Fe1A C5A C3A 159.2(7) . . . . ?
C8A Fe1A C5A C3A 73.2(9) . . . . ?
C7A Fe1A C5A C3A -164.0(9) . . . . ?
C1A Fe1A C5A C3A -117.8(11) . . . . ?
C2A Fe1A C5A C1A 36.5(7) . . . . ?
C4A Fe1A C5A C1A 80.1(7) . . . . ?
C10A Fe1A C5A C1A -126.7(7) . . . . ?
C9A Fe1A C5A C1A 155.3(14) . . . . ?
C6A Fe1A C5A C1A -83.0(8) . . . . ?
C3A Fe1A C5A C1A 117.8(11) . . . . ?
C8A Fe1A C5A C1A -168.9(7) . . . . ?
C7A Fe1A C5A C1A -46.2(14) . . . . ?
C10 C6 C7 C8 -1.0(10) . . . . ?
C11 C6 C7 C8 -175.2(9) . . . . ?
Fe1 C6 C7 C8 -60.0(6) . . . . ?
C10 C6 C7 Fe1 59.0(6) . . . . ?
C11 C6 C7 Fe1 -115.1(9) . . . . ?
C2 Fe1 C7 C8 -114.1(9) . . . . ?
C1 Fe1 C7 C8 -157.0(8) . . . . ?
C4 Fe1 C7 C8 -43.9(17) . . . . ?
C3 Fe1 C7 C8 -72.5(9) . . . . ?
C10 Fe1 C7 C8 80.7(7) . . . . ?
C6 Fe1 C7 C8 119.6(9) . . . . ?
C9 Fe1 C7 C8 37.7(7) . . . . ?
C5 Fe1 C7 C8 170.7(11) . . . . ?
C2 Fe1 C7 C6 126.2(8) . . . . ?
C1 Fe1 C7 C6 83.4(8) . . . . ?
C4 Fe1 C7 C6 -163.5(13) . . . . ?
C3 Fe1 C7 C6 167.9(7) . . . . ?
C10 Fe1 C7 C6 -39.0(6) . . . . ?
C8 Fe1 C7 C6 -119.6(9) . . . . ?
C9 Fe1 C7 C6 -82.0(7) . . . . ?
C5 Fe1 C7 C6 51.0(13) . . . . ?
C1 C5 C4 C3 -2.4(14) . . . . ?
Fe1 C5 C4 C3 -60.1(8) . . . . ?
C1 C5 C4 Fe1 57.7(7) . . . . ?
C2 Fe1 C4 C3 38.6(8) . . . . ?
C1 Fe1 C4 C3 83.4(8) . . . . ?
C7 Fe1 C4 C3 -38.2(18) . . . . ?
C10 Fe1 C4 C3 -155.1(8) . . . . ?
C6 Fe1 C4 C3 169.2(10) . . . . ?
C8 Fe1 C4 C3 -71.5(9) . . . . ?
C9 Fe1 C4 C3 -113.3(8) . . . . ?
C5 Fe1 C4 C3 121.2(11) . . . . ?
C2 Fe1 C4 C5 -82.5(9) . . . . ?
C1 Fe1 C4 C5 -37.7(7) . . . . ?
C7 Fe1 C4 C5 -159.4(13) . . . . ?
C3 Fe1 C4 C5 -121.2(11) . . . . ?
C10 Fe1 C4 C5 83.7(8) . . . . ?
C6 Fe1 C4 C5 48.1(15) . . . . ?
C8 Fe1 C4 C5 167.4(7) . . . . ?
C9 Fe1 C4 C5 125.5(7) . . . . ?
C6A C7A C9A C8A 0.2(11) . . . . ?
Fe1A C7A C9A C8A 59.1(7) . . . . ?
C6A C7A C9A Fe1A -59.0(6) . . . . ?
C10A C8A C9A C7A -0.4(13) . . . . ?
Fe1A C8A C9A C7A -59.5(7) . . . . ?
C10A C8A C9A Fe1A 59.0(8) . . . . ?
C2A Fe1A C9A C7A -82.2(8) . . . . ?
C4A Fe1A C9A C7A -124.0(7) . . . . ?
C10A Fe1A C9A C7A 82.7(6) . . . . ?
C6A Fe1A C9A C7A 37.9(6) . . . . ?
C5A Fe1A C9A C7A 167.5(13) . . . . ?
C3A Fe1A C9A C7A -164.4(6) . . . . ?
C8A Fe1A C9A C7A 120.5(9) . . . . ?
C1A Fe1A C9A C7A -53.6(14) . . . . ?
C2A Fe1A C9A C8A 157.3(7) . . . . ?
C4A Fe1A C9A C8A 115.5(7) . . . . ?
C10A Fe1A C9A C8A -37.8(6) . . . . ?
C6A Fe1A C9A C8A -82.6(7) . . . . ?
C5A Fe1A C9A C8A 47.0(18) . . . . ?
C3A Fe1A C9A C8A 75.1(8) . . . . ?
C7A Fe1A C9A C8A -120.5(9) . . . . ?
C1A Fe1A C9A C8A -174.1(10) . . . . ?
C3A C4A C2A C1A 2.1(11) . . . . ?
Fe1A C4A C2A C1A 62.3(7) . . . . ?
C3A C4A C2A Fe1A -60.2(8) . . . . ?
C4A Fe1A C2A C1A -116.5(8) . . . . ?
C10A Fe1A C2A C1A 42.1(16) . . . . ?
C9A Fe1A C2A C1A 162.2(6) . . . . ?
C6A Fe1A C2A C1A 78.3(7) . . . . ?
C5A Fe1A C2A C1A -36.6(6) . . . . ?
C3A Fe1A C2A C1A -79.4(6) . . . . ?
C8A Fe1A C2A C1A -161.8(9) . . . . ?
C7A Fe1A C2A C1A 120.0(7) . . . . ?
C10A Fe1A C2A C4A 158.6(13) . . . . ?
C9A Fe1A C2A C4A -81.3(7) . . . . ?
C6A Fe1A C2A C4A -165.2(6) . . . . ?
C5A Fe1A C2A C4A 79.9(7) . . . . ?
C3A Fe1A C2A C4A 37.1(6) . . . . ?
C8A Fe1A C2A C4A -45.3(12) . . . . ?
C7A Fe1A C2A C4A -123.5(7) . . . . ?
C1A Fe1A C2A C4A 116.5(8) . . . . ?
C6 C7 C8 C9 0.4(11) . . . . ?
Fe1 C7 C8 C9 -59.2(7) . . . . ?
C6 C7 C8 Fe1 59.6(6) . . . . ?
C2 Fe1 C8 C7 83.4(8) . . . . ?
C1 Fe1 C8 C7 51.9(14) . . . . ?
C4 Fe1 C8 C7 164.4(6) . . . . ?
C3 Fe1 C8 C7 126.0(7) . . . . ?
C10 Fe1 C8 C7 -82.9(7) . . . . ?
C6 Fe1 C8 C7 -37.8(6) . . . . ?
C9 Fe1 C8 C7 -119.9(9) . . . . ?
C5 Fe1 C8 C7 -167.5(14) . . . . ?
C2 Fe1 C8 C9 -156.7(8) . . . . ?
C1 Fe1 C8 C9 171.8(10) . . . . ?
C4 Fe1 C8 C9 -75.7(8) . . . . ?
C7 Fe1 C8 C9 119.9(9) . . . . ?
C3 Fe1 C8 C9 -114.1(7) . . . . ?
C10 Fe1 C8 C9 37.0(6) . . . . ?
C6 Fe1 C8 C9 82.1(7) . . . . ?
C5 Fe1 C8 C9 -47.6(18) . . . . ?
C1A C5A C3A C4A -1.2(13) . . . . ?
Fe1A C5A C3A C4A 59.9(8) . . . . ?
C1A C5A C3A Fe1A -61.1(7) . . . . ?
C2A C4A C3A C5A -0.6(13) . . . . ?
Fe1A C4A C3A C5A -60.3(8) . . . . ?
C2A C4A C3A Fe1A 59.8(7) . . . . ?
C2A Fe1A C3A C5A 81.3(9) . . . . ?
C4A Fe1A C3A C5A 118.5(11) . . . . ?
C10A Fe1A C3A C5A -82.7(8) . . . . ?
C9A Fe1A C3A C5A -166.4(7) . . . . ?
C6A Fe1A C3A C5A -48.6(14) . . . . ?
C8A Fe1A C3A C5A -125.1(8) . . . . ?
C7A Fe1A C3A C5A 161.0(11) . . . . ?
C1A Fe1A C3A C5A 38.1(7) . . . . ?
C2A Fe1A C3A C4A -37.3(8) . . . . ?
C10A Fe1A C3A C4A 158.8(7) . . . . ?
C9A Fe1A C3A C4A 75.1(9) . . . . ?
C6A Fe1A C3A C4A -167.2(10) . . . . ?
C5A Fe1A C3A C4A -118.5(11) . . . . ?
C8A Fe1A C3A C4A 116.3(8) . . . . ?
C7A Fe1A C3A C4A 42.4(16) . . . . ?
C1A Fe1A C3A C4A -80.4(7) . . . . ?
C16 C15 C19 C20 2.8(15) . . . . ?
C14 C15 C19 C20 -176.8(9) . . . . ?
C6 C10 C9 C8 -1.0(13) . . . . ?
Fe1 C10 C9 C8 58.4(7) . . . . ?
C6 C10 C9 Fe1 -59.5(7) . . . . ?
C7 C8 C9 C10 0.4(12) . . . . ?
Fe1 C8 C9 C10 -58.4(8) . . . . ?
C7 C8 C9 Fe1 58.8(7) . . . . ?
C2 Fe1 C9 C10 169.7(8) . . . . ?
C1 Fe1 C9 C10 -48.2(17) . . . . ?
C4 Fe1 C9 C10 -116.4(7) . . . . ?
C7 Fe1 C9 C10 82.7(7) . . . . ?
C3 Fe1 C9 C10 -157.3(7) . . . . ?
C6 Fe1 C9 C10 38.7(6) . . . . ?
C8 Fe1 C9 C10 119.6(9) . . . . ?
C5 Fe1 C9 C10 -76.2(8) . . . . ?
C2 Fe1 C9 C8 50.1(12) . . . . ?
C1 Fe1 C9 C8 -167.8(13) . . . . ?
C4 Fe1 C9 C8 124.0(7) . . . . ?
C7 Fe1 C9 C8 -36.9(6) . . . . ?
C3 Fe1 C9 C8 83.1(7) . . . . ?
C10 Fe1 C9 C8 -119.6(9) . . . . ?
C6 Fe1 C9 C8 -80.9(6) . . . . ?
C5 Fe1 C9 C8 164.2(7) . . . . ?
C5 C1 C2 C3 -0.3(10) . . . . ?
Fe1 C1 C2 C3 61.5(7) . . . . ?
C5 C1 C2 Fe1 -61.7(7) . . . . ?
C1 Fe1 C2 C3 -117.4(9) . . . . ?
C4 Fe1 C2 C3 -36.7(7) . . . . ?
C7 Fe1 C2 C3 124.4(8) . . . . ?
C10 Fe1 C2 C3 -160.6(15) . . . . ?
C6 Fe1 C2 C3 165.7(7) . . . . ?
C8 Fe1 C2 C3 82.2(8) . . . . ?
C9 Fe1 C2 C3 47.1(12) . . . . ?
C5 Fe1 C2 C3 -80.1(7) . . . . ?
C4 Fe1 C2 C1 80.7(7) . . . . ?
C7 Fe1 C2 C1 -118.2(7) . . . . ?
C3 Fe1 C2 C1 117.4(9) . . . . ?
C10 Fe1 C2 C1 -43.2(18) . . . . ?
C6 Fe1 C2 C1 -76.9(7) . . . . ?
C8 Fe1 C2 C1 -160.4(6) . . . . ?
C9 Fe1 C2 C1 164.5(8) . . . . ?
C5 Fe1 C2 C1 37.3(6) . . . . ?
C20 C21 C22 C16 1(2) . . . . ?
C17 C16 C22 C21 177.5(12) . . . . ?
C15 C16 C22 C21 -0.3(17) . . . . ?
C5 C4 C3 C2 2.3(13) . . . . ?
Fe1 C4 C3 C2 -58.6(7) . . . . ?
C5 C4 C3 Fe1 60.8(9) . . . . ?
C1 C2 C3 C4 -1.2(11) . . . . ?
Fe1 C2 C3 C4 59.9(8) . . . . ?
C1 C2 C3 Fe1 -61.1(6) . . . . ?
C2 Fe1 C3 C4 -118.7(11) . . . . ?
C1 Fe1 C3 C4 -79.8(8) . . . . ?
C7 Fe1 C3 C4 166.1(8) . . . . ?
C10 Fe1 C3 C4 51.2(13) . . . . ?
C6 Fe1 C3 C4 -164.3(15) . . . . ?
C8 Fe1 C3 C4 126.2(8) . . . . ?
C9 Fe1 C3 C4 83.4(8) . . . . ?
C5 Fe1 C3 C4 -36.6(7) . . . . ?
C1 Fe1 C3 C2 38.9(7) . . . . ?
C4 Fe1 C3 C2 118.7(11) . . . . ?
C7 Fe1 C3 C2 -75.3(9) . . . . ?
C10 Fe1 C3 C2 169.8(10) . . . . ?
C6 Fe1 C3 C2 -46(2) . . . . ?
C8 Fe1 C3 C2 -115.2(8) . . . . ?
C9 Fe1 C3 C2 -158.0(7) . . . . ?
C5 Fe1 C3 C2 82.1(8) . . . . ?
C4A C2A C1A C5A -2.8(11) . . . . ?
Fe1A C2A C1A C5A 58.8(7) . . . . ?
C4A C2A C1A Fe1A -61.6(7) . . . . ?
C3A C5A C1A C2A 2.5(12) . . . . ?
Fe1A C5A C1A C2A -58.5(7) . . . . ?
C3A C5A C1A Fe1A 61.0(8) . . . . ?
C4A Fe1A C1A C2A 39.0(6) . . . . ?
C10A Fe1A C1A C2A -166.3(7) . . . . ?
C9A Fe1A C1A C2A -40.5(14) . . . . ?
C6A Fe1A C1A C2A -122.5(7) . . . . ?
C5A Fe1A C1A C2A 120.4(10) . . . . ?
C3A Fe1A C1A C2A 82.6(7) . . . . ?
C8A Fe1A C1A C2A 152.8(14) . . . . ?
C7A Fe1A C1A C2A -78.6(8) . . . . ?
C2A Fe1A C1A C5A -120.4(10) . . . . ?
C4A Fe1A C1A C5A -81.4(7) . . . . ?
C10A Fe1A C1A C5A 73.2(8) . . . . ?
C9A Fe1A C1A C5A -160.9(10) . . . . ?
C6A Fe1A C1A C5A 117.1(7) . . . . ?
C3A Fe1A C1A C5A -37.8(7) . . . . ?
C8A Fe1A C1A C5A 32.3(18) . . . . ?
C7A Fe1A C1A C5A 160.9(7) . . . . ?
C15 C19 C20 C21 -1.7(17) . . . . ?
C22 C21 C20 C19 -1(2) . . . . ?
O1 C11 C12 S1 -99.6(10) . . . . ?
C6 C11 C12 S1 78.6(9) . . . . ?
C13 S1 C12 C11 76.7(8) . . . . ?
C18 C13 C14 C15 -3.1(14) . . . . ?
S1 C13 C14 C15 177.0(7) . . . . ?
C19 C15 C14 C13 -178.6(9) . . . . ?
C16 C15 C14 C13 1.8(13) . . . . ?
C15A C14A C13A C18A 0.0 . . . . ?
C15A C14A C13A S1A -177.0(4) . . . . ?
C12A S1A C13A C14A -22.7(5) . . . . ?
C12A S1A C13A C18A 160.1(4) . . . . ?
C14A C13A C18A C17A 0.0 . . . . ?
S1A C13A C18A C17A 177.4(3) . . . . ?
C13A C18A C17A C16A 0.0 . . . . ?
C18A C17A C16A C15A 0.0 . . . . ?
C18A C17A C16A C22A 180.0 . . . . ?
C17A C16A C15A C19A 180.0 . . . . ?
C22A C16A C15A C19A 0.0 . . . . ?
C17A C16A C15A C14A 0.0 . . . . ?
C22A C16A C15A C14A 180.0 . . . . ?
C13A C14A C15A C19A 180.0 . . . . ?
C13A C14A C15A C16A 0.0 . . . . ?
C16A C15A C19A C20A 0.0 . . . . ?
C14A C15A C19A C20A 180.0 . . . . ?
C15A C19A C20A C21A 0.0 . . . . ?
C19A C20A C21A C22A 0.0 . . . . ?
C20A C21A C22A C16A 0.0 . . . . ?
C17A C16A C22A C21A 180.0 . . . . ?
C15A C16A C22A C21A 0.0 . . . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        25.46
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.084
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Diethyl ether'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_CompoundIII
_database_code_depnum_ccdc_archive 'CCDC 1044510'
_audit_update_record             
;
2015-01-20 deposited with the CCDC.
2015-03-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 1-Ferrocenyl-2-[4-(methoxyphenyl)thio]ethanone
;
_chemical_name_common            ?
_chemical_melting_point          350
_chemical_formula_moiety         'C19 H18 Fe O2 S'
_chemical_formula_sum            'C19 H18 Fe O2 S'
_chemical_formula_weight         366.24

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'
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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   5.706(3)
_cell_length_b                   11.339(5)
_cell_length_c                   13.634(5)
_cell_angle_alpha                112.724(5)
_cell_angle_beta                 94.083(8)
_cell_angle_gamma                94.391(10)
_cell_volume                     806.4(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4047
_cell_measurement_theta_min      3
_cell_measurement_theta_max      28.42

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             380
_exptl_absorpt_coefficient_mu    1.071
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5659
_exptl_absorpt_correction_T_max  0.6740
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12012
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_sigmaI/netI    0.0351
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.00
_diffrn_reflns_theta_max         28.42
_reflns_number_total             4047
_reflns_number_gt                3585
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0328P)²+0.2184P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4047
_refine_ls_number_parameters     220
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0281
_refine_ls_wR_factor_ref         0.0708
_refine_ls_wR_factor_gt          0.0679
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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 0.33306(3) 0.426003(19) 0.204007(15) 0.01783(7) Uani 1 1 d . . .
S1 S 0.26599(8) -0.01944(4) -0.15307(3) 0.03004(10) Uani 1 1 d . . .
O1 O 0.68105(19) 0.17874(10) -0.00349(9) 0.0276(2) Uani 1 1 d . . .
O2 O -0.0294(3) 0.22291(12) -0.44918(10) 0.0421(3) Uani 1 1 d . . .
C16 C 0.0559(3) 0.16876(14) -0.38267(12) 0.0289(3) Uani 1 1 d . . .
C10 C 0.2094(3) 0.39141(13) 0.05115(11) 0.0193(3) Uani 1 1 d . . .
H10 H 0.0635 0.3427 0.0149 0.023 Uiso 1 1 calc R . .
C14 C 0.3239(3) 0.05489(16) -0.31895(13) 0.0308(4) Uani 1 1 d . . .
H14 H 0.4641 0.0135 -0.3253 0.037 Uiso 1 1 calc R . .
C18 C -0.0143(3) 0.12487(15) -0.22706(12) 0.0248(3) Uani 1 1 d . . .
H18 H -0.1089 0.1306 -0.1711 0.030 Uiso 1 1 calc R . .
C9 C 0.2460(3) 0.52591(14) 0.11138(11) 0.0225(3) Uani 1 1 d . . .
H9 H 0.1288 0.5835 0.1219 0.027 Uiso 1 1 calc R . .
C6 C 0.4327(2) 0.34198(13) 0.05471(10) 0.0178(3) Uani 1 1 d . . .
C12 C 0.2715(3) 0.10382(14) -0.02024(12) 0.0218(3) Uani 1 1 d . . .
H12A H 0.1230 0.1446 -0.0152 0.026 Uiso 1 1 calc R . .
H12B H 0.2780 0.0632 0.0323 0.026 Uiso 1 1 calc R . .
C11 C 0.4805(2) 0.20732(13) 0.00876(10) 0.0187(3) Uani 1 1 d . . .
C13 C 0.1895(3) 0.06241(14) -0.23619(12) 0.0236(3) Uani 1 1 d . . .
C5 C 0.0822(3) 0.33604(15) 0.25840(12) 0.0251(3) Uani 1 1 d . . .
H5 H -0.0590 0.2859 0.2178 0.030 Uiso 1 1 calc R . .
C8 C 0.4887(3) 0.56026(14) 0.15366(12) 0.0238(3) Uani 1 1 d . . .
H8 H 0.5604 0.6445 0.1977 0.029 Uiso 1 1 calc R . .
C17 C -0.0793(3) 0.17840(15) -0.29897(12) 0.0270(3) Uani 1 1 d . . .
H17 H -0.2168 0.2220 -0.2914 0.032 Uiso 1 1 calc R . .
C15 C 0.2579(3) 0.10664(16) -0.39278(13) 0.0331(4) Uani 1 1 d . . .
H15 H 0.3505 0.0994 -0.4496 0.040 Uiso 1 1 calc R . .
C7 C 0.6043(3) 0.44777(14) 0.11890(11) 0.0206(3) Uani 1 1 d . . .
H7 H 0.7671 0.4431 0.1352 0.025 Uiso 1 1 calc R . .
C4 C 0.1083(3) 0.46980(15) 0.32036(12) 0.0268(3) Uani 1 1 d . . .
H4 H -0.0126 0.5250 0.3288 0.032 Uiso 1 1 calc R . .
C19 C 0.1003(5) 0.2181(2) -0.53579(16) 0.0525(6) Uani 1 1 d . . .
C1 C 0.3023(3) 0.28972(18) 0.26725(14) 0.0355(4) Uani 1 1 d . . .
H1 H 0.3357 0.2032 0.2339 0.043 Uiso 1 1 calc R . .
C2 C 0.4652(3) 0.3970(2) 0.33558(14) 0.0443(5) Uani 1 1 d . . .
H2 H 0.6268 0.3943 0.3559 0.053 Uiso 1 1 calc R . .
C3 C 0.3445(3) 0.5073(2) 0.36759(13) 0.0377(4) Uani 1 1 d . . .
H3 H 0.4106 0.5922 0.4130 0.045 Uiso 1 1 calc R . .
H19B H 0.115(4) 0.132(2) -0.5834(18) 0.047(6) Uiso 1 1 d . . .
H19C H 0.266(5) 0.257(3) -0.507(2) 0.070(8) Uiso 1 1 d . . .
H19A H 0.020(5) 0.263(3) -0.574(2) 0.076(9) Uiso 1 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 C10 2.0278(15) . ?
Fe1 C6 2.0307(15) . ?
Fe1 C5 2.0376(16) . ?
Fe1 C1 2.0425(18) . ?
Fe1 C4 2.0463(16) . ?
Fe1 C2 2.0486(18) . ?
Fe1 C3 2.0519(17) . ?
Fe1 C7 2.0544(15) . ?
Fe1 C9 2.0559(16) . ?
Fe1 C8 2.0650(16) . ?
S1 C13 1.7721(17) . ?
S1 C12 1.8066(16) . ?
O1 C11 1.2182(19) . ?
O2 C16 1.360(2) . ?
O2 C19 1.423(3) . ?
C16 C15 1.384(3) . ?
C16 C17 1.397(2) . ?
C10 C9 1.415(2) . ?
C10 C6 1.436(2) . ?
C10 H10 0.9500 . ?
C14 C13 1.389(2) . ?
C14 C15 1.391(3) . ?
C14 H14 0.9500 . ?
C18 C17 1.382(2) . ?
C18 C13 1.396(2) . ?
C18 H18 0.9500 . ?
C9 C8 1.425(2) . ?
C9 H9 0.9500 . ?
C6 C7 1.4319(19) . ?
C6 C11 1.465(2) . ?
C12 C11 1.522(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C5 C4 1.412(2) . ?
C5 C1 1.413(3) . ?
C5 H5 0.9500 . ?
C8 C7 1.412(2) . ?
C8 H8 0.9500 . ?
C17 H17 0.9500 . ?
C15 H15 0.9500 . ?
C7 H7 0.9500 . ?
C4 C3 1.410(3) . ?
C4 H4 0.9500 . ?
C19 H19B 0.96(2) . ?
C19 H19C 0.99(3) . ?
C19 H19A 0.97(3) . ?
C1 C2 1.428(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.408(3) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?

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
C10 Fe1 C6 41.44(6) . . ?
C10 Fe1 C5 105.69(7) . . ?
C6 Fe1 C5 121.76(6) . . ?
C10 Fe1 C1 122.94(7) . . ?
C6 Fe1 C1 108.07(7) . . ?
C5 Fe1 C1 40.52(7) . . ?
C10 Fe1 C4 120.05(7) . . ?
C6 Fe1 C4 156.91(6) . . ?
C5 Fe1 C4 40.46(6) . . ?
C1 Fe1 C4 68.07(7) . . ?
C10 Fe1 C2 161.01(8) . . ?
C6 Fe1 C2 125.27(8) . . ?
C5 Fe1 C2 68.14(7) . . ?
C1 Fe1 C2 40.85(8) . . ?
C4 Fe1 C2 67.70(8) . . ?
C10 Fe1 C3 156.04(8) . . ?
C6 Fe1 C3 161.52(7) . . ?
C5 Fe1 C3 68.01(7) . . ?
C1 Fe1 C3 68.21(8) . . ?
C4 Fe1 C3 40.26(7) . . ?
C2 Fe1 C3 40.17(9) . . ?
C10 Fe1 C7 69.14(6) . . ?
C6 Fe1 C7 41.03(5) . . ?
C5 Fe1 C7 158.98(6) . . ?
C1 Fe1 C7 124.09(7) . . ?
C4 Fe1 C7 159.87(6) . . ?
C2 Fe1 C7 109.80(7) . . ?
C3 Fe1 C7 124.87(7) . . ?
C10 Fe1 C9 40.55(6) . . ?
C6 Fe1 C9 68.52(6) . . ?
C5 Fe1 C9 122.01(7) . . ?
C1 Fe1 C9 158.70(7) . . ?
C4 Fe1 C9 106.36(7) . . ?
C2 Fe1 C9 158.01(8) . . ?
C3 Fe1 C9 121.70(8) . . ?
C7 Fe1 C9 68.06(7) . . ?
C10 Fe1 C8 68.50(6) . . ?
C6 Fe1 C8 68.29(6) . . ?
C5 Fe1 C8 158.70(7) . . ?
C1 Fe1 C8 159.66(7) . . ?
C4 Fe1 C8 123.31(7) . . ?
C2 Fe1 C8 123.71(8) . . ?
C3 Fe1 C8 108.51(7) . . ?
C7 Fe1 C8 40.08(6) . . ?
C9 Fe1 C8 40.47(6) . . ?
C13 S1 C12 102.69(8) . . ?
C16 O2 C19 117.98(18) . . ?
O2 C16 C15 125.52(15) . . ?
O2 C16 C17 114.72(16) . . ?
C15 C16 C17 119.76(16) . . ?
C9 C10 C6 107.60(12) . . ?
C9 C10 Fe1 70.79(8) . . ?
C6 C10 Fe1 69.39(8) . . ?
C9 C10 H10 126.2 . . ?
C6 C10 H10 126.2 . . ?
Fe1 C10 H10 125.2 . . ?
C13 C14 C15 121.41(16) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 H14 119.3 . . ?
C17 C18 C13 120.34(14) . . ?
C17 C18 H18 119.8 . . ?
C13 C18 H18 119.8 . . ?
C10 C9 C8 108.38(13) . . ?
C10 C9 Fe1 68.66(9) . . ?
C8 C9 Fe1 70.11(9) . . ?
C10 C9 H9 125.8 . . ?
C8 C9 H9 125.8 . . ?
Fe1 C9 H9 127.0 . . ?
C7 C6 C10 107.75(13) . . ?
C7 C6 C11 124.55(13) . . ?
C10 C6 C11 127.57(13) . . ?
C7 C6 Fe1 70.37(8) . . ?
C10 C6 Fe1 69.17(8) . . ?
C11 C6 Fe1 122.64(9) . . ?
C11 C12 S1 112.99(10) . . ?
C11 C12 H12A 109.0 . . ?
S1 C12 H12A 109.0 . . ?
C11 C12 H12B 109.0 . . ?
S1 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
O1 C11 C6 121.38(13) . . ?
O1 C11 C12 120.91(13) . . ?
C6 C11 C12 117.69(13) . . ?
C14 C13 C18 118.67(15) . . ?
C14 C13 S1 119.23(13) . . ?
C18 C13 S1 121.86(12) . . ?
C4 C5 C1 108.22(15) . . ?
C4 C5 Fe1 70.10(9) . . ?
C1 C5 Fe1 69.93(10) . . ?
C4 C5 H5 125.9 . . ?
C1 C5 H5 125.9 . . ?
Fe1 C5 H5 125.7 . . ?
C7 C8 C9 108.36(13) . . ?
C7 C8 Fe1 69.56(9) . . ?
C9 C8 Fe1 69.42(8) . . ?
C7 C8 H8 125.8 . . ?
C9 C8 H8 125.8 . . ?
Fe1 C8 H8 126.8 . . ?
C18 C17 C16 120.41(16) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C16 C15 C14 119.39(15) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C8 C7 C6 107.90(13) . . ?
C8 C7 Fe1 70.36(9) . . ?
C6 C7 Fe1 68.60(8) . . ?
C8 C7 H7 126.0 . . ?
C6 C7 H7 126.0 . . ?
Fe1 C7 H7 126.6 . . ?
C3 C4 C5 108.27(16) . . ?
C3 C4 Fe1 70.08(10) . . ?
C5 C4 Fe1 69.44(8) . . ?
C3 C4 H4 125.9 . . ?
C5 C4 H4 125.9 . . ?
Fe1 C4 H4 126.2 . . ?
O2 C19 H19B 112.3(13) . . ?
O2 C19 H19C 109.1(15) . . ?
H19B C19 H19C 105(2) . . ?
O2 C19 H19A 107.7(18) . . ?
H19B C19 H19A 111(2) . . ?
H19C C19 H19A 112(2) . . ?
C5 C1 C2 107.38(16) . . ?
C5 C1 Fe1 69.55(9) . . ?
C2 C1 Fe1 69.80(11) . . ?
C5 C1 H1 126.3 . . ?
C2 C1 H1 126.3 . . ?
Fe1 C1 H1 125.9 . . ?
C3 C2 C1 108.09(16) . . ?
C3 C2 Fe1 70.04(10) . . ?
C1 C2 Fe1 69.34(10) . . ?
C3 C2 H2 126.0 . . ?
C1 C2 H2 126.0 . . ?
Fe1 C2 H2 126.2 . . ?
C2 C3 C4 108.04(16) . . ?
C2 C3 Fe1 69.79(10) . . ?
C4 C3 Fe1 69.66(9) . . ?
C2 C3 H3 126.0 . . ?
C4 C3 H3 126.0 . . ?
Fe1 C3 H3 126.2 . . ?

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
C19 O2 C16 C15 -1.2(2) . . . . ?
C19 O2 C16 C17 179.36(15) . . . . ?
C6 Fe1 C10 C9 -118.24(12) . . . . ?
C5 Fe1 C10 C9 121.23(9) . . . . ?
C1 Fe1 C10 C9 161.87(9) . . . . ?
C4 Fe1 C10 C9 79.87(10) . . . . ?
C2 Fe1 C10 C9 -170.62(18) . . . . ?
C3 Fe1 C10 C9 50.22(19) . . . . ?
C7 Fe1 C10 C9 -80.24(9) . . . . ?
C8 Fe1 C10 C9 -37.12(9) . . . . ?
C5 Fe1 C10 C6 -120.53(9) . . . . ?
C1 Fe1 C10 C6 -79.89(10) . . . . ?
C4 Fe1 C10 C6 -161.89(8) . . . . ?
C2 Fe1 C10 C6 -52.4(2) . . . . ?
C3 Fe1 C10 C6 168.46(14) . . . . ?
C7 Fe1 C10 C6 37.99(8) . . . . ?
C9 Fe1 C10 C6 118.24(12) . . . . ?
C8 Fe1 C10 C6 81.11(9) . . . . ?
C6 C10 C9 C8 -0.88(16) . . . . ?
Fe1 C10 C9 C8 59.02(10) . . . . ?
C6 C10 C9 Fe1 -59.90(9) . . . . ?
C6 Fe1 C9 C10 38.80(8) . . . . ?
C5 Fe1 C9 C10 -76.11(10) . . . . ?
C1 Fe1 C9 C10 -46.0(2) . . . . ?
C4 Fe1 C9 C10 -117.38(9) . . . . ?
C2 Fe1 C9 C10 171.85(16) . . . . ?
C3 Fe1 C9 C10 -158.48(9) . . . . ?
C7 Fe1 C9 C10 83.12(9) . . . . ?
C8 Fe1 C9 C10 120.10(12) . . . . ?
C10 Fe1 C9 C8 -120.10(12) . . . . ?
C6 Fe1 C9 C8 -81.30(9) . . . . ?
C5 Fe1 C9 C8 163.79(9) . . . . ?
C1 Fe1 C9 C8 -166.05(16) . . . . ?
C4 Fe1 C9 C8 122.53(9) . . . . ?
C2 Fe1 C9 C8 51.8(2) . . . . ?
C3 Fe1 C9 C8 81.43(11) . . . . ?
C7 Fe1 C9 C8 -36.98(9) . . . . ?
C9 C10 C6 C7 0.73(15) . . . . ?
Fe1 C10 C6 C7 -60.06(9) . . . . ?
C9 C10 C6 C11 176.60(13) . . . . ?
Fe1 C10 C6 C11 115.81(14) . . . . ?
C9 C10 C6 Fe1 60.79(10) . . . . ?
C10 Fe1 C6 C7 118.81(12) . . . . ?
C5 Fe1 C6 C7 -163.94(9) . . . . ?
C1 Fe1 C6 C7 -121.54(10) . . . . ?
C4 Fe1 C6 C7 162.13(15) . . . . ?
C2 Fe1 C6 C7 -79.59(12) . . . . ?
C3 Fe1 C6 C7 -46.3(2) . . . . ?
C9 Fe1 C6 C7 80.83(10) . . . . ?
C8 Fe1 C6 C7 37.15(9) . . . . ?
C5 Fe1 C6 C10 77.25(10) . . . . ?
C1 Fe1 C6 C10 119.65(9) . . . . ?
C4 Fe1 C6 C10 43.32(19) . . . . ?
C2 Fe1 C6 C10 161.60(10) . . . . ?
C3 Fe1 C6 C10 -165.1(2) . . . . ?
C7 Fe1 C6 C10 -118.81(12) . . . . ?
C9 Fe1 C6 C10 -37.98(8) . . . . ?
C8 Fe1 C6 C10 -81.66(9) . . . . ?
C10 Fe1 C6 C11 -122.07(15) . . . . ?
C5 Fe1 C6 C11 -44.82(14) . . . . ?
C1 Fe1 C6 C11 -2.42(14) . . . . ?
C4 Fe1 C6 C11 -78.8(2) . . . . ?
C2 Fe1 C6 C11 39.53(15) . . . . ?
C3 Fe1 C6 C11 72.8(2) . . . . ?
C7 Fe1 C6 C11 119.12(15) . . . . ?
C9 Fe1 C6 C11 -160.05(13) . . . . ?
C8 Fe1 C6 C11 156.27(13) . . . . ?
C13 S1 C12 C11 -71.04(12) . . . . ?
C7 C6 C11 O1 -20.8(2) . . . . ?
C10 C6 C11 O1 164.00(14) . . . . ?
Fe1 C6 C11 O1 -108.30(14) . . . . ?
C7 C6 C11 C12 157.44(13) . . . . ?
C10 C6 C11 C12 -17.8(2) . . . . ?
Fe1 C6 C11 C12 69.93(15) . . . . ?
S1 C12 C11 O1 -50.18(17) . . . . ?
S1 C12 C11 C6 131.58(11) . . . . ?
C15 C14 C13 C18 -0.8(2) . . . . ?
C15 C14 C13 S1 173.59(12) . . . . ?
C17 C18 C13 C14 -0.3(2) . . . . ?
C17 C18 C13 S1 -174.50(11) . . . . ?
C12 S1 C13 C14 130.22(12) . . . . ?
C12 S1 C13 C18 -55.59(13) . . . . ?
C10 Fe1 C5 C4 -118.18(10) . . . . ?
C6 Fe1 C5 C4 -160.28(9) . . . . ?
C1 Fe1 C5 C4 119.09(14) . . . . ?
C2 Fe1 C5 C4 80.81(12) . . . . ?
C3 Fe1 C5 C4 37.35(11) . . . . ?
C7 Fe1 C5 C4 169.29(15) . . . . ?
C9 Fe1 C5 C4 -77.22(11) . . . . ?
C8 Fe1 C5 C4 -47.3(2) . . . . ?
C10 Fe1 C5 C1 122.72(11) . . . . ?
C6 Fe1 C5 C1 80.62(12) . . . . ?
C4 Fe1 C5 C1 -119.09(14) . . . . ?
C2 Fe1 C5 C1 -38.28(11) . . . . ?
C3 Fe1 C5 C1 -81.74(12) . . . . ?
C7 Fe1 C5 C1 50.2(2) . . . . ?
C9 Fe1 C5 C1 163.68(10) . . . . ?
C8 Fe1 C5 C1 -166.39(16) . . . . ?
C10 C9 C8 C7 0.70(16) . . . . ?
Fe1 C9 C8 C7 58.82(10) . . . . ?
C10 C9 C8 Fe1 -58.12(10) . . . . ?
C10 Fe1 C8 C7 -82.74(9) . . . . ?
C6 Fe1 C8 C7 -38.01(8) . . . . ?
C5 Fe1 C8 C7 -160.61(15) . . . . ?
C1 Fe1 C8 C7 45.5(2) . . . . ?
C4 Fe1 C8 C7 164.60(9) . . . . ?
C2 Fe1 C8 C7 80.77(12) . . . . ?
C3 Fe1 C8 C7 122.59(10) . . . . ?
C9 Fe1 C8 C7 -119.93(12) . . . . ?
C10 Fe1 C8 C9 37.19(9) . . . . ?
C6 Fe1 C8 C9 81.92(9) . . . . ?
C5 Fe1 C8 C9 -40.7(2) . . . . ?
C1 Fe1 C8 C9 165.41(17) . . . . ?
C4 Fe1 C8 C9 -75.47(11) . . . . ?
C2 Fe1 C8 C9 -159.29(10) . . . . ?
C3 Fe1 C8 C9 -117.48(10) . . . . ?
C7 Fe1 C8 C9 119.93(12) . . . . ?
C13 C18 C17 C16 1.1(2) . . . . ?
O2 C16 C17 C18 178.65(14) . . . . ?
C15 C16 C17 C18 -0.8(2) . . . . ?
O2 C16 C15 C14 -179.65(15) . . . . ?
C17 C16 C15 C14 -0.2(2) . . . . ?
C13 C14 C15 C16 1.0(2) . . . . ?
C9 C8 C7 C6 -0.24(16) . . . . ?
Fe1 C8 C7 C6 58.50(10) . . . . ?
C9 C8 C7 Fe1 -58.74(10) . . . . ?
C10 C6 C7 C8 -0.31(15) . . . . ?
C11 C6 C7 C8 -176.33(12) . . . . ?
Fe1 C6 C7 C8 -59.61(10) . . . . ?
C10 C6 C7 Fe1 59.30(9) . . . . ?
C11 C6 C7 Fe1 -116.72(13) . . . . ?
C10 Fe1 C7 C8 81.01(9) . . . . ?
C6 Fe1 C7 C8 119.37(13) . . . . ?
C5 Fe1 C7 C8 160.35(16) . . . . ?
C1 Fe1 C7 C8 -162.59(10) . . . . ?
C4 Fe1 C7 C8 -40.2(2) . . . . ?
C2 Fe1 C7 C8 -119.22(11) . . . . ?
C3 Fe1 C7 C8 -76.86(12) . . . . ?
C9 Fe1 C7 C8 37.33(9) . . . . ?
C10 Fe1 C7 C6 -38.36(8) . . . . ?
C5 Fe1 C7 C6 41.0(2) . . . . ?
C1 Fe1 C7 C6 78.05(11) . . . . ?
C4 Fe1 C7 C6 -159.53(17) . . . . ?
C2 Fe1 C7 C6 121.41(11) . . . . ?
C3 Fe1 C7 C6 163.77(10) . . . . ?
C9 Fe1 C7 C6 -82.04(10) . . . . ?
C8 Fe1 C7 C6 -119.37(13) . . . . ?
C1 C5 C4 C3 0.24(17) . . . . ?
Fe1 C5 C4 C3 -59.54(11) . . . . ?
C1 C5 C4 Fe1 59.78(11) . . . . ?
C10 Fe1 C4 C3 -161.89(11) . . . . ?
C6 Fe1 C4 C3 166.48(15) . . . . ?
C5 Fe1 C4 C3 119.47(15) . . . . ?
C1 Fe1 C4 C3 81.74(13) . . . . ?
C2 Fe1 C4 C3 37.48(12) . . . . ?
C7 Fe1 C4 C3 -49.4(2) . . . . ?
C9 Fe1 C4 C3 -120.05(12) . . . . ?
C8 Fe1 C4 C3 -79.15(13) . . . . ?
C10 Fe1 C4 C5 78.64(11) . . . . ?
C6 Fe1 C4 C5 47.0(2) . . . . ?
C1 Fe1 C4 C5 -37.73(10) . . . . ?
C2 Fe1 C4 C5 -82.00(12) . . . . ?
C3 Fe1 C4 C5 -119.47(15) . . . . ?
C7 Fe1 C4 C5 -168.83(17) . . . . ?
C9 Fe1 C4 C5 120.47(10) . . . . ?
C8 Fe1 C4 C5 161.38(9) . . . . ?
C4 C5 C1 C2 -0.07(17) . . . . ?
Fe1 C5 C1 C2 59.82(11) . . . . ?
C4 C5 C1 Fe1 -59.89(11) . . . . ?
C10 Fe1 C1 C5 -74.81(11) . . . . ?
C6 Fe1 C1 C5 -118.07(9) . . . . ?
C4 Fe1 C1 C5 37.68(9) . . . . ?
C2 Fe1 C1 C5 118.48(15) . . . . ?
C3 Fe1 C1 C5 81.20(11) . . . . ?
C7 Fe1 C1 C5 -160.57(9) . . . . ?
C9 Fe1 C1 C5 -41.0(2) . . . . ?
C8 Fe1 C1 C5 165.77(16) . . . . ?
C10 Fe1 C1 C2 166.71(10) . . . . ?
C6 Fe1 C1 C2 123.45(11) . . . . ?
C5 Fe1 C1 C2 -118.48(15) . . . . ?
C4 Fe1 C1 C2 -80.80(12) . . . . ?
C3 Fe1 C1 C2 -37.27(11) . . . . ?
C7 Fe1 C1 C2 80.96(12) . . . . ?
C9 Fe1 C1 C2 -159.46(16) . . . . ?
C8 Fe1 C1 C2 47.3(2) . . . . ?
C5 C1 C2 C3 -0.12(18) . . . . ?
Fe1 C1 C2 C3 59.54(12) . . . . ?
C5 C1 C2 Fe1 -59.66(11) . . . . ?
C10 Fe1 C2 C3 -155.69(17) . . . . ?
C6 Fe1 C2 C3 164.37(9) . . . . ?
C5 Fe1 C2 C3 -81.37(11) . . . . ?
C1 Fe1 C2 C3 -119.34(15) . . . . ?
C4 Fe1 C2 C3 -37.55(10) . . . . ?
C7 Fe1 C2 C3 121.03(11) . . . . ?
C9 Fe1 C2 C3 40.8(2) . . . . ?
C8 Fe1 C2 C3 78.54(12) . . . . ?
C10 Fe1 C2 C1 -36.3(2) . . . . ?
C6 Fe1 C2 C1 -76.29(12) . . . . ?
C5 Fe1 C2 C1 37.98(10) . . . . ?
C4 Fe1 C2 C1 81.79(11) . . . . ?
C3 Fe1 C2 C1 119.34(15) . . . . ?
C7 Fe1 C2 C1 -119.62(10) . . . . ?
C9 Fe1 C2 C1 160.09(16) . . . . ?
C8 Fe1 C2 C1 -162.11(9) . . . . ?
C1 C2 C3 C4 0.27(19) . . . . ?
Fe1 C2 C3 C4 59.37(11) . . . . ?
C1 C2 C3 Fe1 -59.10(11) . . . . ?
C5 C4 C3 C2 -0.31(18) . . . . ?
Fe1 C4 C3 C2 -59.45(11) . . . . ?
C5 C4 C3 Fe1 59.14(11) . . . . ?
C10 Fe1 C3 C2 160.74(15) . . . . ?
C6 Fe1 C3 C2 -43.9(3) . . . . ?
C5 Fe1 C3 C2 81.71(12) . . . . ?
C1 Fe1 C3 C2 37.88(12) . . . . ?
C4 Fe1 C3 C2 119.24(16) . . . . ?
C7 Fe1 C3 C2 -79.32(13) . . . . ?
C9 Fe1 C3 C2 -163.30(11) . . . . ?
C8 Fe1 C3 C2 -120.71(12) . . . . ?
C10 Fe1 C3 C4 41.5(2) . . . . ?
C6 Fe1 C3 C4 -163.19(17) . . . . ?
C5 Fe1 C3 C4 -37.53(10) . . . . ?
C1 Fe1 C3 C4 -81.35(11) . . . . ?
C2 Fe1 C3 C4 -119.24(16) . . . . ?
C7 Fe1 C3 C4 161.44(10) . . . . ?
C9 Fe1 C3 C4 77.46(12) . . . . ?
C8 Fe1 C3 C4 120.05(11) . . . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        28.42
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.055
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Diethyl ether'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compoundV
_database_code_depnum_ccdc_archive 'CCDC 1044511'
_audit_update_record             
;
2015-01-20 deposited with the CCDC.
2015-03-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 1-Ferrocenyl-2-[4-(chlorophenyl)thio]ethanone
;
_chemical_name_common            ?
_chemical_melting_point          368
_chemical_formula_moiety         'C18 H15 Cl Fe O S'
_chemical_formula_sum            'C18 H15 Cl Fe O S'
_chemical_formula_weight         370.66

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'
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'
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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pna21

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   24.794(5)
_cell_length_b                   5.846(3)
_cell_length_c                   21.572(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3126.8(18)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5647
_cell_measurement_theta_min      1.89
_cell_measurement_theta_max      25.37

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.40
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1520
_exptl_absorpt_coefficient_mu    1.266
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4307
_exptl_absorpt_correction_T_max  0.6314
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20655
_diffrn_reflns_av_R_equivalents  0.1109
_diffrn_reflns_av_sigmaI/netI    0.1502
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.89
_diffrn_reflns_theta_max         25.37
_reflns_number_total             5647
_reflns_number_gt                3361
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0006P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.52(3)
_refine_ls_number_reflns         5647
_refine_ls_number_parameters     398
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0891
_refine_ls_R_factor_gt           0.0443
_refine_ls_wR_factor_ref         0.0637
_refine_ls_wR_factor_gt          0.0561
_refine_ls_goodness_of_fit_ref   0.756
_refine_ls_restrained_S_all      0.755
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.81008(5) 0.26214(16) 0.19467(5) 0.0196(3) Uani 1 1 d . . .
Fe1A Fe 0.44114(5) 1.29156(16) -0.19536(4) 0.0198(3) Uani 1 1 d . . .
Cl1 Cl 0.44321(9) 0.8179(4) 0.01169(11) 0.0341(6) Uani 1 1 d . . .
Cl1A Cl 0.80519(9) 0.7308(4) -0.01259(12) 0.0390(7) Uani 1 1 d . . .
S1 S 0.62304(6) 0.1764(3) 0.11761(10) 0.0301(5) Uani 1 1 d . . .
S1A S 0.62604(6) 1.3902(3) -0.11237(10) 0.0297(5) Uani 1 1 d . . .
O1 O 0.70885(16) 0.6716(7) 0.1182(2) 0.0308(12) Uani 1 1 d . . .
O1A O 0.54020(16) 0.8930(8) -0.1136(2) 0.0343(12) Uani 1 1 d . . .
C1 C 0.8401(3) 0.2490(11) 0.1066(5) 0.028(2) Uani 1 1 d . . .
H1 H 0.8215 0.2944 0.0702 0.033 Uiso 1 1 calc R . .
C6 C 0.7347(3) 0.3890(11) 0.1932(4) 0.0236(19) Uani 1 1 d . . .
C18A C 0.7271(3) 1.2653(11) -0.0823(4) 0.021(2) Uani 1 1 d . . .
H18A H 0.7362 1.4135 -0.0971 0.025 Uiso 1 1 calc R . .
C12A C 0.5605(3) 1.2861(10) -0.0873(4) 0.023(2) Uani 1 1 d . . .
H12C H 0.5634 1.2264 -0.0445 0.028 Uiso 1 1 calc R . .
H12D H 0.5345 1.4146 -0.0869 0.028 Uiso 1 1 calc R . .
C13A C 0.6729(3) 1.1964(11) -0.0817(3) 0.0188(16) Uani 1 1 d . . .
C3 C 0.8930(4) 0.2625(11) 0.1918(6) 0.033(2) Uani 1 1 d . . .
H3 H 0.9168 0.3164 0.2231 0.040 Uiso 1 1 calc R . .
C13 C 0.5749(3) 0.3631(11) 0.0869(3) 0.0199(16) Uani 1 1 d . . .
C10 C 0.7344(3) 0.1617(12) 0.2173(3) 0.0211(19) Uani 1 1 d . . .
H10 H 0.7158 0.0335 0.2006 0.025 Uiso 1 1 calc R . .
C6A C 0.5169(3) 1.1687(10) -0.1903(3) 0.0163(17) Uani 1 1 d . . .
C3A C 0.3589(4) 1.2868(12) -0.1969(6) 0.040(3) Uani 1 1 d . . .
H3A H 0.3367 1.2326 -0.2297 0.048 Uiso 1 1 calc R . .
C16 C 0.4937(2) 0.6460(12) 0.0400(3) 0.0246(18) Uani 1 1 d . . .
C15 C 0.5466(3) 0.7271(10) 0.0379(4) 0.0204(18) Uani 1 1 d . . .
H15 H 0.5551 0.8724 0.0208 0.024 Uiso 1 1 calc R . .
C7A C 0.5173(3) 1.3946(12) -0.2138(4) 0.027(2) Uani 1 1 d . . .
H7A H 0.5344 1.5237 -0.1956 0.032 Uiso 1 1 calc R . .
C18 C 0.5219(3) 0.2864(11) 0.0874(4) 0.020(2) Uani 1 1 d . . .
H18 H 0.5132 0.1392 0.1032 0.025 Uiso 1 1 calc R . .
C1A C 0.4086(4) 1.2966(12) -0.1073(5) 0.042(3) Uani 1 1 d . . .
H1A H 0.4254 1.2510 -0.0697 0.051 Uiso 1 1 calc R . .
C15A C 0.7011(3) 0.8362(12) -0.0360(4) 0.0236(18) Uani 1 1 d . . .
H15A H 0.6921 0.6889 -0.0206 0.028 Uiso 1 1 calc R . .
C2 C 0.8725(3) 0.3896(12) 0.1428(4) 0.034(2) Uani 1 1 d . . .
H2 H 0.8795 0.5470 0.1353 0.040 Uiso 1 1 calc R . .
C17 C 0.4805(2) 0.4333(11) 0.0636(3) 0.0241(18) Uani 1 1 d . . .
H17 H 0.4440 0.3845 0.0641 0.029 Uiso 1 1 calc R . .
C17A C 0.7666(3) 1.1248(11) -0.0623(3) 0.0269(18) Uani 1 1 d . . .
H17A H 0.8031 1.1729 -0.0648 0.032 Uiso 1 1 calc R . .
C9A C 0.4675(3) 1.1688(12) -0.2795(4) 0.033(2) Uani 1 1 d . . .
H9A H 0.4459 1.1186 -0.3132 0.040 Uiso 1 1 calc R . .
C5A C 0.4090(2) 1.5200(12) -0.1342(3) 0.0316(19) Uani 1 1 d . . .
H5A H 0.4270 1.6500 -0.1178 0.038 Uiso 1 1 calc R . .
C14 C 0.5871(2) 0.5815(10) 0.0628(3) 0.0182(15) Uani 1 1 d . . .
H14 H 0.6235 0.6328 0.0633 0.022 Uiso 1 1 calc R . .
C8A C 0.4869(3) 1.3911(14) -0.2708(4) 0.038(2) Uani 1 1 d . . .
H8A H 0.4811 1.5174 -0.2977 0.045 Uiso 1 1 calc R . .
C4 C 0.8719(3) 0.0374(11) 0.1868(3) 0.0283(18) Uani 1 1 d . . .
H4 H 0.8785 -0.0857 0.2145 0.034 Uiso 1 1 calc R . .
C14A C 0.6608(3) 0.9887(11) -0.0577(3) 0.0278(17) Uani 1 1 d . . .
H14A H 0.6240 0.9435 -0.0554 0.033 Uiso 1 1 calc R . .
C11 C 0.7108(2) 0.4696(11) 0.1332(3) 0.0205(16) Uani 1 1 d . . .
C7 C 0.7675(3) 0.5265(13) 0.2318(3) 0.0299(18) Uani 1 1 d . . .
H7 H 0.7748 0.6847 0.2264 0.036 Uiso 1 1 calc R . .
C10A C 0.4856(2) 1.0299(12) -0.2292(3) 0.0259(18) Uani 1 1 d . . .
H10A H 0.4779 0.8722 -0.2233 0.031 Uiso 1 1 calc R . .
C16A C 0.7546(2) 0.9111(12) -0.0382(3) 0.0261(18) Uani 1 1 d . . .
C8 C 0.7871(3) 0.3862(13) 0.2795(4) 0.033(2) Uani 1 1 d . . .
H8 H 0.8102 0.4330 0.3123 0.039 Uiso 1 1 calc R . .
C4A C 0.3782(2) 1.5151(12) -0.1892(4) 0.0384(19) Uani 1 1 d . . .
H4A H 0.3716 1.6406 -0.2161 0.046 Uiso 1 1 calc R . .
C11A C 0.5395(2) 1.0988(10) -0.1295(3) 0.0218(17) Uani 1 1 d . . .
C5 C 0.8393(2) 0.0300(11) 0.1326(3) 0.0298(19) Uani 1 1 d . . .
H5 H 0.8205 -0.0994 0.1171 0.036 Uiso 1 1 calc R . .
C2A C 0.3785(3) 1.1581(13) -0.1474(4) 0.042(2) Uani 1 1 d . . .
H2A H 0.3723 0.9991 -0.1417 0.050 Uiso 1 1 calc R . .
C12 C 0.6869(3) 0.2808(10) 0.0915(4) 0.017(2) Uani 1 1 d U . .
H12A H 0.7126 0.1515 0.0897 0.021 Uiso 1 1 calc R . .
H12B H 0.6828 0.3418 0.0490 0.021 Uiso 1 1 calc R . .
C9 C 0.7669(3) 0.1659(13) 0.2704(4) 0.029(2) Uani 1 1 d U . .
H9 H 0.7740 0.0381 0.2963 0.035 Uiso 1 1 calc R . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;

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 C6 2.010(7) . ?
Fe1 C10 2.027(7) . ?
Fe1 C4 2.027(6) . ?
Fe1 C9 2.033(8) . ?
Fe1 C7 2.036(6) . ?
Fe1 C5 2.039(6) . ?
Fe1 C1 2.041(10) . ?
Fe1 C2 2.049(7) . ?
Fe1 C8 2.049(8) . ?
Fe1 C3 2.056(9) . ?
Fe1A C6A 2.013(7) . ?
Fe1A C7A 2.022(7) . ?
Fe1A C2A 2.022(7) . ?
Fe1A C10A 2.023(6) . ?
Fe1A C5A 2.039(6) . ?
Fe1A C4A 2.039(6) . ?
Fe1A C3A 2.041(9) . ?
Fe1A C9A 2.058(9) . ?
Fe1A C1A 2.064(11) . ?
Fe1A C8A 2.068(8) . ?
Cl1 C16 1.717(7) . ?
Cl1A C16A 1.729(7) . ?
S1 C13 1.747(6) . ?
S1 C12 1.788(8) . ?
S1A C13A 1.753(7) . ?
S1A C12A 1.818(7) . ?
O1 C11 1.225(7) . ?
O1A C11A 1.251(7) . ?
C1 C2 1.390(11) . ?
C1 C5 1.398(8) . ?
C1 H1 0.9500 . ?
C6 C7 1.413(9) . ?
C6 C10 1.426(9) . ?
C6 C11 1.501(10) . ?
C18A C17A 1.349(10) . ?
C18A C13A 1.403(10) . ?
C18A H18A 0.9500 . ?
C12A C11A 1.515(9) . ?
C12A H12C 0.9900 . ?
C12A H12D 0.9900 . ?
C13A C14A 1.354(8) . ?
C3 C2 1.389(12) . ?
C3 C4 1.419(9) . ?
C3 H3 0.9500 . ?
C13 C18 1.390(10) . ?
C13 C14 1.411(8) . ?
C10 C9 1.402(10) . ?
C10 H10 0.9500 . ?
C6A C10A 1.401(9) . ?
C6A C7A 1.415(9) . ?
C6A C11A 1.486(9) . ?
C3A C2A 1.394(13) . ?
C3A C4A 1.429(9) . ?
C3A H3A 0.9500 . ?
C16 C17 1.383(8) . ?
C16 C15 1.396(9) . ?
C15 C14 1.422(9) . ?
C15 H15 0.9500 . ?
C7A C8A 1.442(10) . ?
C7A H7A 0.9500 . ?
C18 C17 1.432(10) . ?
C18 H18 0.9500 . ?
C1A C2A 1.400(12) . ?
C1A C5A 1.429(9) . ?
C1A H1A 0.9500 . ?
C15A C16A 1.398(9) . ?
C15A C14A 1.420(9) . ?
C15A H15A 0.9500 . ?
C2 H2 0.9500 . ?
C17 H17 0.9500 . ?
C17A C16A 1.385(9) . ?
C17A H17A 0.9500 . ?
C9A C8A 1.398(10) . ?
C9A C10A 1.427(10) . ?
C9A H9A 0.9500 . ?
C5A C4A 1.411(9) . ?
C5A H5A 0.9500 . ?
C14 H14 0.9500 . ?
C8A H8A 0.9500 . ?
C4 C5 1.422(9) . ?
C4 H4 0.9500 . ?
C14A H14A 0.9500 . ?
C11 C12 1.541(9) . ?
C7 C8 1.404(10) . ?
C7 H7 0.9500 . ?
C10A H10A 0.9500 . ?
C8 C9 1.397(10) . ?
C8 H8 0.9500 . ?
C4A H4A 0.9500 . ?
C5 H5 0.9500 . ?
C2A H2A 0.9500 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C9 H9 0.9500 . ?

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
C6 Fe1 C10 41.4(3) . . ?
C6 Fe1 C4 160.3(3) . . ?
C10 Fe1 C4 122.3(3) . . ?
C6 Fe1 C9 68.0(3) . . ?
C10 Fe1 C9 40.4(3) . . ?
C4 Fe1 C9 106.7(3) . . ?
C6 Fe1 C7 40.9(3) . . ?
C10 Fe1 C7 69.2(3) . . ?
C4 Fe1 C7 156.6(3) . . ?
C9 Fe1 C7 67.7(3) . . ?
C6 Fe1 C5 124.4(3) . . ?
C10 Fe1 C5 107.1(3) . . ?
C4 Fe1 C5 41.0(2) . . ?
C9 Fe1 C5 122.0(3) . . ?
C7 Fe1 C5 161.4(3) . . ?
C6 Fe1 C1 109.8(3) . . ?
C10 Fe1 C1 123.4(3) . . ?
C4 Fe1 C1 67.8(3) . . ?
C9 Fe1 C1 158.3(3) . . ?
C7 Fe1 C1 125.7(3) . . ?
C5 Fe1 C1 40.1(2) . . ?
C6 Fe1 C2 124.0(3) . . ?
C10 Fe1 C2 159.4(3) . . ?
C4 Fe1 C2 67.6(3) . . ?
C9 Fe1 C2 159.6(3) . . ?
C7 Fe1 C2 109.3(3) . . ?
C5 Fe1 C2 67.4(3) . . ?
C1 Fe1 C2 39.7(3) . . ?
C6 Fe1 C8 68.0(3) . . ?
C10 Fe1 C8 68.3(3) . . ?
C4 Fe1 C8 121.0(3) . . ?
C9 Fe1 C8 40.0(3) . . ?
C7 Fe1 C8 40.2(3) . . ?
C5 Fe1 C8 157.0(3) . . ?
C1 Fe1 C8 161.0(3) . . ?
C2 Fe1 C8 124.6(3) . . ?
C6 Fe1 C3 158.1(3) . . ?
C10 Fe1 C3 159.0(3) . . ?
C4 Fe1 C3 40.7(2) . . ?
C9 Fe1 C3 123.4(4) . . ?
C7 Fe1 C3 122.0(3) . . ?
C5 Fe1 C3 68.1(3) . . ?
C1 Fe1 C3 66.9(4) . . ?
C2 Fe1 C3 39.5(4) . . ?
C8 Fe1 C3 107.7(4) . . ?
C6A Fe1A C7A 41.0(3) . . ?
C6A Fe1A C2A 123.4(3) . . ?
C7A Fe1A C2A 158.9(4) . . ?
C6A Fe1A C10A 40.6(2) . . ?
C7A Fe1A C10A 69.2(3) . . ?
C2A Fe1A C10A 108.2(3) . . ?
C6A Fe1A C5A 124.3(3) . . ?
C7A Fe1A C5A 107.3(3) . . ?
C2A Fe1A C5A 67.8(3) . . ?
C10A Fe1A C5A 160.4(3) . . ?
C6A Fe1A C4A 159.8(3) . . ?
C7A Fe1A C4A 122.4(3) . . ?
C2A Fe1A C4A 68.1(3) . . ?
C10A Fe1A C4A 157.7(3) . . ?
C5A Fe1A C4A 40.5(3) . . ?
C6A Fe1A C3A 158.2(3) . . ?
C7A Fe1A C3A 159.2(4) . . ?
C2A Fe1A C3A 40.1(4) . . ?
C10A Fe1A C3A 121.9(3) . . ?
C5A Fe1A C3A 68.2(3) . . ?
C4A Fe1A C3A 41.0(3) . . ?
C6A Fe1A C9A 68.1(3) . . ?
C7A Fe1A C9A 68.5(3) . . ?
C2A Fe1A C9A 124.1(3) . . ?
C10A Fe1A C9A 40.9(3) . . ?
C5A Fe1A C9A 157.3(3) . . ?
C4A Fe1A C9A 121.6(3) . . ?
C3A Fe1A C9A 107.3(4) . . ?
C6A Fe1A C1A 108.7(4) . . ?
C7A Fe1A C1A 122.9(4) . . ?
C2A Fe1A C1A 40.1(3) . . ?
C10A Fe1A C1A 123.8(3) . . ?
C5A Fe1A C1A 40.8(3) . . ?
C4A Fe1A C1A 68.4(3) . . ?
C3A Fe1A C1A 68.0(5) . . ?
C9A Fe1A C1A 160.2(3) . . ?
C6A Fe1A C8A 68.4(3) . . ?
C7A Fe1A C8A 41.3(3) . . ?
C2A Fe1A C8A 158.8(4) . . ?
C10A Fe1A C8A 68.2(3) . . ?
C5A Fe1A C8A 122.6(3) . . ?
C4A Fe1A C8A 106.9(3) . . ?
C3A Fe1A C8A 122.6(4) . . ?
C9A Fe1A C8A 39.6(3) . . ?
C1A Fe1A C8A 159.2(3) . . ?
C13 S1 C12 105.8(3) . . ?
C13A S1A C12A 105.3(4) . . ?
C2 C1 C5 109.0(8) . . ?
C2 C1 Fe1 70.5(5) . . ?
C5 C1 Fe1 69.9(5) . . ?
C2 C1 H1 125.5 . . ?
C5 C1 H1 125.5 . . ?
Fe1 C1 H1 125.7 . . ?
C7 C6 C10 108.7(7) . . ?
C7 C6 C11 123.8(6) . . ?
C10 C6 C11 127.1(6) . . ?
C7 C6 Fe1 70.5(4) . . ?
C10 C6 Fe1 69.9(4) . . ?
C11 C6 Fe1 119.8(5) . . ?
C17A C18A C13A 121.2(6) . . ?
C17A C18A H18A 119.4 . . ?
C13A C18A H18A 119.4 . . ?
C11A C12A S1A 111.7(5) . . ?
C11A C12A H12C 109.3 . . ?
S1A C12A H12C 109.3 . . ?
C11A C12A H12D 109.3 . . ?
S1A C12A H12D 109.3 . . ?
H12C C12A H12D 107.9 . . ?
C14A C13A C18A 118.3(6) . . ?
C14A C13A S1A 125.2(5) . . ?
C18A C13A S1A 116.5(5) . . ?
C2 C3 C4 107.7(8) . . ?
C2 C3 Fe1 70.0(5) . . ?
C4 C3 Fe1 68.6(4) . . ?
C2 C3 H3 126.2 . . ?
C4 C3 H3 126.2 . . ?
Fe1 C3 H3 126.9 . . ?
C18 C13 C14 119.8(6) . . ?
C18 C13 S1 116.2(5) . . ?
C14 C13 S1 124.0(5) . . ?
C9 C10 C6 106.1(6) . . ?
C9 C10 Fe1 70.0(4) . . ?
C6 C10 Fe1 68.7(4) . . ?
C9 C10 H10 127.0 . . ?
C6 C10 H10 127.0 . . ?
Fe1 C10 H10 125.9 . . ?
C10A C6A C7A 109.3(6) . . ?
C10A C6A C11A 125.4(6) . . ?
C7A C6A C11A 124.8(6) . . ?
C10A C6A Fe1A 70.1(4) . . ?
C7A C6A Fe1A 69.8(3) . . ?
C11A C6A Fe1A 119.9(5) . . ?
C2A C3A C4A 107.3(9) . . ?
C2A C3A Fe1A 69.2(5) . . ?
C4A C3A Fe1A 69.4(4) . . ?
C2A C3A H3A 126.4 . . ?
C4A C3A H3A 126.4 . . ?
Fe1A C3A H3A 126.5 . . ?
C17 C16 C15 122.6(6) . . ?
C17 C16 Cl1 119.1(5) . . ?
C15 C16 Cl1 118.3(5) . . ?
C16 C15 C14 116.7(6) . . ?
C16 C15 H15 121.7 . . ?
C14 C15 H15 121.7 . . ?
C6A C7A C8A 106.7(6) . . ?
C6A C7A Fe1A 69.1(4) . . ?
C8A C7A Fe1A 71.1(4) . . ?
C6A C7A H7A 126.6 . . ?
C8A C7A H7A 126.6 . . ?
Fe1A C7A H7A 124.8 . . ?
C13 C18 C17 118.8(6) . . ?
C13 C18 H18 120.6 . . ?
C17 C18 H18 120.6 . . ?
C2A C1A C5A 106.3(9) . . ?
C2A C1A Fe1A 68.4(5) . . ?
C5A C1A Fe1A 68.7(5) . . ?
C2A C1A H1A 126.8 . . ?
C5A C1A H1A 126.8 . . ?
Fe1A C1A H1A 127.6 . . ?
C16A C15A C14A 117.5(6) . . ?
C16A C15A H15A 121.3 . . ?
C14A C15A H15A 121.3 . . ?
C3 C2 C1 108.8(7) . . ?
C3 C2 Fe1 70.5(5) . . ?
C1 C2 Fe1 69.8(5) . . ?
C3 C2 H2 125.6 . . ?
C1 C2 H2 125.6 . . ?
Fe1 C2 H2 125.7 . . ?
C16 C17 C18 120.2(6) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C18A C17A C16A 120.9(7) . . ?
C18A C17A H17A 119.5 . . ?
C16A C17A H17A 119.5 . . ?
C8A C9A C10A 108.6(7) . . ?
C8A C9A Fe1A 70.6(4) . . ?
C10A C9A Fe1A 68.2(4) . . ?
C8A C9A H9A 125.7 . . ?
C10A C9A H9A 125.7 . . ?
Fe1A C9A H9A 127.1 . . ?
C4A C5A C1A 108.6(7) . . ?
C4A C5A Fe1A 69.8(4) . . ?
C1A C5A Fe1A 70.6(5) . . ?
C4A C5A H5A 125.7 . . ?
C1A C5A H5A 125.7 . . ?
Fe1A C5A H5A 125.6 . . ?
C13 C14 C15 122.0(6) . . ?
C13 C14 H14 119.0 . . ?
C15 C14 H14 119.0 . . ?
C9A C8A C7A 107.9(7) . . ?
C9A C8A Fe1A 69.8(4) . . ?
C7A C8A Fe1A 67.7(4) . . ?
C9A C8A H8A 126.1 . . ?
C7A C8A H8A 126.1 . . ?
Fe1A C8A H8A 128.0 . . ?
C3 C4 C5 107.5(7) . . ?
C3 C4 Fe1 70.8(4) . . ?
C5 C4 Fe1 70.0(4) . . ?
C3 C4 H4 126.3 . . ?
C5 C4 H4 126.3 . . ?
Fe1 C4 H4 124.6 . . ?
C13A C14A C15A 122.2(6) . . ?
C13A C14A H14A 118.9 . . ?
C15A C14A H14A 118.9 . . ?
O1 C11 C6 123.1(6) . . ?
O1 C11 C12 121.4(6) . . ?
C6 C11 C12 115.5(6) . . ?
C8 C7 C6 107.4(7) . . ?
C8 C7 Fe1 70.4(4) . . ?
C6 C7 Fe1 68.6(4) . . ?
C8 C7 H7 126.3 . . ?
C6 C7 H7 126.3 . . ?
Fe1 C7 H7 126.2 . . ?
C6A C10A C9A 107.4(6) . . ?
C6A C10A Fe1A 69.3(4) . . ?
C9A C10A Fe1A 70.9(4) . . ?
C6A C10A H10A 126.3 . . ?
C9A C10A H10A 126.3 . . ?
Fe1A C10A H10A 125.1 . . ?
C17A C16A C15A 119.9(6) . . ?
C17A C16A Cl1A 121.0(5) . . ?
C15A C16A Cl1A 119.1(6) . . ?
C9 C8 C7 108.1(7) . . ?
C9 C8 Fe1 69.4(4) . . ?
C7 C8 Fe1 69.4(4) . . ?
C9 C8 H8 126.0 . . ?
C7 C8 H8 126.0 . . ?
Fe1 C8 H8 126.9 . . ?
C5A C4A C3A 107.4(8) . . ?
C5A C4A Fe1A 69.8(4) . . ?
C3A C4A Fe1A 69.6(4) . . ?
C5A C4A H4A 126.3 . . ?
C3A C4A H4A 126.3 . . ?
Fe1A C4A H4A 126.0 . . ?
O1A C11A C6A 120.7(6) . . ?
O1A C11A C12A 121.8(7) . . ?
C6A C11A C12A 117.5(6) . . ?
C1 C5 C4 107.0(7) . . ?
C1 C5 Fe1 70.0(5) . . ?
C4 C5 Fe1 69.1(4) . . ?
C1 C5 H5 126.5 . . ?
C4 C5 H5 126.5 . . ?
Fe1 C5 H5 126.0 . . ?
C3A C2A C1A 110.4(8) . . ?
C3A C2A Fe1A 70.6(5) . . ?
C1A C2A Fe1A 71.6(5) . . ?
C3A C2A H2A 124.8 . . ?
C1A C2A H2A 124.8 . . ?
Fe1A C2A H2A 124.6 . . ?
C11 C12 S1 113.7(5) . . ?
C11 C12 H12A 108.8 . . ?
S1 C12 H12A 108.8 . . ?
C11 C12 H12B 108.8 . . ?
S1 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
C8 C9 C10 109.8(7) . . ?
C8 C9 Fe1 70.6(4) . . ?
C10 C9 Fe1 69.6(4) . . ?
C8 C9 H9 125.1 . . ?
C10 C9 H9 125.1 . . ?
Fe1 C9 H9 126.3 . . ?

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
C6 Fe1 C1 C2 119.8(5) . . . . ?
C10 Fe1 C1 C2 163.9(4) . . . . ?
C4 Fe1 C1 C2 -81.2(5) . . . . ?
C9 Fe1 C1 C2 -160.3(8) . . . . ?
C7 Fe1 C1 C2 76.8(6) . . . . ?
C5 Fe1 C1 C2 -119.8(6) . . . . ?
C8 Fe1 C1 C2 40.1(12) . . . . ?
C3 Fe1 C1 C2 -37.0(4) . . . . ?
C6 Fe1 C1 C5 -120.4(4) . . . . ?
C10 Fe1 C1 C5 -76.3(5) . . . . ?
C4 Fe1 C1 C5 38.6(4) . . . . ?
C9 Fe1 C1 C5 -40.5(11) . . . . ?
C7 Fe1 C1 C5 -163.4(4) . . . . ?
C2 Fe1 C1 C5 119.8(6) . . . . ?
C8 Fe1 C1 C5 159.9(9) . . . . ?
C3 Fe1 C1 C5 82.8(4) . . . . ?
C10 Fe1 C6 C7 119.4(7) . . . . ?
C4 Fe1 C6 C7 158.7(9) . . . . ?
C9 Fe1 C6 C7 80.9(5) . . . . ?
C5 Fe1 C6 C7 -164.5(4) . . . . ?
C1 Fe1 C6 C7 -122.1(5) . . . . ?
C2 Fe1 C6 C7 -80.2(6) . . . . ?
C8 Fe1 C6 C7 37.6(5) . . . . ?
C3 Fe1 C6 C7 -45.0(13) . . . . ?
C4 Fe1 C6 C10 39.3(12) . . . . ?
C9 Fe1 C6 C10 -38.4(4) . . . . ?
C7 Fe1 C6 C10 -119.4(7) . . . . ?
C5 Fe1 C6 C10 76.2(5) . . . . ?
C1 Fe1 C6 C10 118.5(4) . . . . ?
C2 Fe1 C6 C10 160.4(4) . . . . ?
C8 Fe1 C6 C10 -81.7(5) . . . . ?
C3 Fe1 C6 C10 -164.4(11) . . . . ?
C10 Fe1 C6 C11 -122.1(7) . . . . ?
C4 Fe1 C6 C11 -82.8(11) . . . . ?
C9 Fe1 C6 C11 -160.5(6) . . . . ?
C7 Fe1 C6 C11 118.5(7) . . . . ?
C5 Fe1 C6 C11 -45.9(6) . . . . ?
C1 Fe1 C6 C11 -3.6(6) . . . . ?
C2 Fe1 C6 C11 38.4(7) . . . . ?
C8 Fe1 C6 C11 156.2(6) . . . . ?
C3 Fe1 C6 C11 73.5(13) . . . . ?
C13A S1A C12A C11A -82.9(6) . . . . ?
C17A C18A C13A C14A 3.1(12) . . . . ?
C17A C18A C13A S1A -177.1(6) . . . . ?
C12A S1A C13A C14A 13.8(7) . . . . ?
C12A S1A C13A C18A -166.0(6) . . . . ?
C6 Fe1 C3 C2 -48.6(14) . . . . ?
C10 Fe1 C3 C2 161.1(9) . . . . ?
C4 Fe1 C3 C2 119.3(8) . . . . ?
C9 Fe1 C3 C2 -164.6(5) . . . . ?
C7 Fe1 C3 C2 -81.7(6) . . . . ?
C5 Fe1 C3 C2 80.7(6) . . . . ?
C1 Fe1 C3 C2 37.1(5) . . . . ?
C8 Fe1 C3 C2 -123.4(5) . . . . ?
C6 Fe1 C3 C4 -168.0(9) . . . . ?
C10 Fe1 C3 C4 41.8(14) . . . . ?
C9 Fe1 C3 C4 76.1(6) . . . . ?
C7 Fe1 C3 C4 159.0(5) . . . . ?
C5 Fe1 C3 C4 -38.7(5) . . . . ?
C1 Fe1 C3 C4 -82.2(5) . . . . ?
C2 Fe1 C3 C4 -119.3(8) . . . . ?
C8 Fe1 C3 C4 117.2(5) . . . . ?
C12 S1 C13 C18 164.2(6) . . . . ?
C12 S1 C13 C14 -16.3(7) . . . . ?
C7 C6 C10 C9 0.3(8) . . . . ?
C11 C6 C10 C9 173.1(7) . . . . ?
Fe1 C6 C10 C9 60.4(5) . . . . ?
C7 C6 C10 Fe1 -60.1(5) . . . . ?
C11 C6 C10 Fe1 112.7(7) . . . . ?
C6 Fe1 C10 C9 -117.3(6) . . . . ?
C4 Fe1 C10 C9 77.4(5) . . . . ?
C7 Fe1 C10 C9 -79.7(4) . . . . ?
C5 Fe1 C10 C9 119.7(5) . . . . ?
C1 Fe1 C10 C9 160.5(4) . . . . ?
C2 Fe1 C10 C9 -169.2(7) . . . . ?
C8 Fe1 C10 C9 -36.4(4) . . . . ?
C3 Fe1 C10 C9 46.5(12) . . . . ?
C4 Fe1 C10 C6 -165.3(5) . . . . ?
C9 Fe1 C10 C6 117.3(6) . . . . ?
C7 Fe1 C10 C6 37.6(5) . . . . ?
C5 Fe1 C10 C6 -123.1(5) . . . . ?
C1 Fe1 C10 C6 -82.2(5) . . . . ?
C2 Fe1 C10 C6 -52.0(10) . . . . ?
C8 Fe1 C10 C6 80.9(5) . . . . ?
C3 Fe1 C10 C6 163.8(10) . . . . ?
C7A Fe1A C6A C10A -120.5(6) . . . . ?
C2A Fe1A C6A C10A 78.7(5) . . . . ?
C5A Fe1A C6A C10A 163.1(4) . . . . ?
C4A Fe1A C6A C10A -161.4(8) . . . . ?
C3A Fe1A C6A C10A 43.4(13) . . . . ?
C9A Fe1A C6A C10A -38.6(4) . . . . ?
C1A Fe1A C6A C10A 120.5(5) . . . . ?
C8A Fe1A C6A C10A -81.4(5) . . . . ?
C2A Fe1A C6A C7A -160.8(5) . . . . ?
C10A Fe1A C6A C7A 120.5(6) . . . . ?
C5A Fe1A C6A C7A -76.4(5) . . . . ?
C4A Fe1A C6A C7A -40.9(11) . . . . ?
C3A Fe1A C6A C7A 163.9(11) . . . . ?
C9A Fe1A C6A C7A 82.0(5) . . . . ?
C1A Fe1A C6A C7A -118.9(5) . . . . ?
C8A Fe1A C6A C7A 39.2(4) . . . . ?
C7A Fe1A C6A C11A 119.3(7) . . . . ?
C2A Fe1A C6A C11A -41.4(6) . . . . ?
C10A Fe1A C6A C11A -120.2(7) . . . . ?
C5A Fe1A C6A C11A 42.9(6) . . . . ?
C4A Fe1A C6A C11A 78.4(11) . . . . ?
C3A Fe1A C6A C11A -76.8(13) . . . . ?
C9A Fe1A C6A C11A -158.7(6) . . . . ?
C1A Fe1A C6A C11A 0.4(6) . . . . ?
C8A Fe1A C6A C11A 158.5(6) . . . . ?
C6A Fe1A C3A C2A 48.5(14) . . . . ?
C7A Fe1A C3A C2A -162.3(9) . . . . ?
C10A Fe1A C3A C2A 80.3(7) . . . . ?
C5A Fe1A C3A C2A -80.9(6) . . . . ?
C4A Fe1A C3A C2A -118.8(9) . . . . ?
C9A Fe1A C3A C2A 122.7(6) . . . . ?
C1A Fe1A C3A C2A -36.8(5) . . . . ?
C8A Fe1A C3A C2A 163.4(5) . . . . ?
C6A Fe1A C3A C4A 167.3(9) . . . . ?
C7A Fe1A C3A C4A -43.6(15) . . . . ?
C2A Fe1A C3A C4A 118.8(9) . . . . ?
C10A Fe1A C3A C4A -161.0(5) . . . . ?
C5A Fe1A C3A C4A 37.9(5) . . . . ?
C9A Fe1A C3A C4A -118.5(6) . . . . ?
C1A Fe1A C3A C4A 82.0(6) . . . . ?
C8A Fe1A C3A C4A -77.9(7) . . . . ?
C17 C16 C15 C14 -1.3(10) . . . . ?
Cl1 C16 C15 C14 178.9(5) . . . . ?
C10A C6A C7A C8A -2.4(8) . . . . ?
C11A C6A C7A C8A -174.5(7) . . . . ?
Fe1A C6A C7A C8A -61.5(5) . . . . ?
C10A C6A C7A Fe1A 59.1(5) . . . . ?
C11A C6A C7A Fe1A -113.1(6) . . . . ?
C2A Fe1A C7A C6A 49.8(10) . . . . ?
C10A Fe1A C7A C6A -36.9(4) . . . . ?
C5A Fe1A C7A C6A 122.7(4) . . . . ?
C4A Fe1A C7A C6A 164.5(4) . . . . ?
C3A Fe1A C7A C6A -163.1(11) . . . . ?
C9A Fe1A C7A C6A -80.9(4) . . . . ?
C1A Fe1A C7A C6A 80.7(5) . . . . ?
C8A Fe1A C7A C6A -117.2(6) . . . . ?
C6A Fe1A C7A C8A 117.2(6) . . . . ?
C2A Fe1A C7A C8A 167.0(8) . . . . ?
C10A Fe1A C7A C8A 80.3(4) . . . . ?
C5A Fe1A C7A C8A -120.1(5) . . . . ?
C4A Fe1A C7A C8A -78.4(5) . . . . ?
C3A Fe1A C7A C8A -46.0(13) . . . . ?
C9A Fe1A C7A C8A 36.3(4) . . . . ?
C1A Fe1A C7A C8A -162.1(5) . . . . ?
C14 C13 C18 C17 -0.5(11) . . . . ?
S1 C13 C18 C17 179.1(5) . . . . ?
C6A Fe1A C1A C2A -120.1(5) . . . . ?
C7A Fe1A C1A C2A -163.3(5) . . . . ?
C10A Fe1A C1A C2A -77.7(6) . . . . ?
C5A Fe1A C1A C2A 118.6(8) . . . . ?
C4A Fe1A C1A C2A 81.2(6) . . . . ?
C3A Fe1A C1A C2A 36.9(5) . . . . ?
C9A Fe1A C1A C2A -43.0(14) . . . . ?
C8A Fe1A C1A C2A 161.8(8) . . . . ?
C6A Fe1A C1A C5A 121.2(5) . . . . ?
C7A Fe1A C1A C5A 78.1(6) . . . . ?
C2A Fe1A C1A C5A -118.6(8) . . . . ?
C10A Fe1A C1A C5A 163.7(4) . . . . ?
C4A Fe1A C1A C5A -37.5(4) . . . . ?
C3A Fe1A C1A C5A -81.8(5) . . . . ?
C9A Fe1A C1A C5A -161.7(9) . . . . ?
C8A Fe1A C1A C5A 43.2(13) . . . . ?
C4 C3 C2 C1 -1.1(10) . . . . ?
Fe1 C3 C2 C1 -59.5(6) . . . . ?
C4 C3 C2 Fe1 58.4(6) . . . . ?
C5 C1 C2 C3 0.4(9) . . . . ?
Fe1 C1 C2 C3 59.9(6) . . . . ?
C5 C1 C2 Fe1 -59.5(5) . . . . ?
C6 Fe1 C2 C3 160.3(5) . . . . ?
C10 Fe1 C2 C3 -160.8(8) . . . . ?
C4 Fe1 C2 C3 -37.9(5) . . . . ?
C9 Fe1 C2 C3 39.5(10) . . . . ?
C7 Fe1 C2 C3 117.2(5) . . . . ?
C5 Fe1 C2 C3 -82.4(5) . . . . ?
C1 Fe1 C2 C3 -119.7(7) . . . . ?
C8 Fe1 C2 C3 75.1(6) . . . . ?
C6 Fe1 C2 C1 -80.0(5) . . . . ?
C10 Fe1 C2 C1 -41.1(10) . . . . ?
C4 Fe1 C2 C1 81.7(5) . . . . ?
C9 Fe1 C2 C1 159.1(8) . . . . ?
C7 Fe1 C2 C1 -123.1(5) . . . . ?
C5 Fe1 C2 C1 37.2(4) . . . . ?
C8 Fe1 C2 C1 -165.2(4) . . . . ?
C3 Fe1 C2 C1 119.7(7) . . . . ?
C15 C16 C17 C18 0.1(11) . . . . ?
Cl1 C16 C17 C18 179.8(5) . . . . ?
C13 C18 C17 C16 0.9(11) . . . . ?
C13A C18A C17A C16A -2.6(12) . . . . ?
C6A Fe1A C9A C8A -82.1(5) . . . . ?
C7A Fe1A C9A C8A -37.7(4) . . . . ?
C2A Fe1A C9A C8A 161.5(5) . . . . ?
C10A Fe1A C9A C8A -120.4(7) . . . . ?
C5A Fe1A C9A C8A 45.7(10) . . . . ?
C4A Fe1A C9A C8A 78.0(5) . . . . ?
C3A Fe1A C9A C8A 120.6(5) . . . . ?
C1A Fe1A C9A C8A -166.5(11) . . . . ?
C6A Fe1A C9A C10A 38.3(4) . . . . ?
C7A Fe1A C9A C10A 82.6(5) . . . . ?
C2A Fe1A C9A C10A -78.2(5) . . . . ?
C5A Fe1A C9A C10A 166.1(6) . . . . ?
C4A Fe1A C9A C10A -161.6(4) . . . . ?
C3A Fe1A C9A C10A -119.1(5) . . . . ?
C1A Fe1A C9A C10A -46.1(13) . . . . ?
C8A Fe1A C9A C10A 120.4(7) . . . . ?
C2A C1A C5A C4A 1.4(9) . . . . ?
Fe1A C1A C5A C4A 59.6(5) . . . . ?
C2A C1A C5A Fe1A -58.2(6) . . . . ?
C6A Fe1A C5A C4A 162.0(4) . . . . ?
C7A Fe1A C5A C4A 120.0(5) . . . . ?
C2A Fe1A C5A C4A -81.8(5) . . . . ?
C10A Fe1A C5A C4A -163.6(7) . . . . ?
C3A Fe1A C5A C4A -38.4(5) . . . . ?
C9A Fe1A C5A C4A 44.5(10) . . . . ?
C1A Fe1A C5A C4A -119.4(7) . . . . ?
C8A Fe1A C5A C4A 77.3(5) . . . . ?
C6A Fe1A C5A C1A -78.6(6) . . . . ?
C7A Fe1A C5A C1A -120.6(6) . . . . ?
C2A Fe1A C5A C1A 37.6(6) . . . . ?
C10A Fe1A C5A C1A -44.2(10) . . . . ?
C4A Fe1A C5A C1A 119.4(7) . . . . ?
C3A Fe1A C5A C1A 81.0(6) . . . . ?
C9A Fe1A C5A C1A 163.9(8) . . . . ?
C8A Fe1A C5A C1A -163.3(6) . . . . ?
C18 C13 C14 C15 -0.8(10) . . . . ?
S1 C13 C14 C15 179.6(5) . . . . ?
C16 C15 C14 C13 1.7(10) . . . . ?
C10A C9A C8A C7A -0.7(9) . . . . ?
Fe1A C9A C8A C7A 57.0(5) . . . . ?
C10A C9A C8A Fe1A -57.7(6) . . . . ?
C6A C7A C8A C9A 1.9(8) . . . . ?
Fe1A C7A C8A C9A -58.4(5) . . . . ?
C6A C7A C8A Fe1A 60.2(4) . . . . ?
C6A Fe1A C8A C9A 81.4(5) . . . . ?
C7A Fe1A C8A C9A 120.3(6) . . . . ?
C2A Fe1A C8A C9A -46.7(10) . . . . ?
C10A Fe1A C8A C9A 37.5(5) . . . . ?
C5A Fe1A C8A C9A -160.9(4) . . . . ?
C4A Fe1A C8A C9A -119.5(5) . . . . ?
C3A Fe1A C8A C9A -77.4(6) . . . . ?
C1A Fe1A C8A C9A 167.1(9) . . . . ?
C6A Fe1A C8A C7A -38.9(4) . . . . ?
C2A Fe1A C8A C7A -167.0(8) . . . . ?
C10A Fe1A C8A C7A -82.8(4) . . . . ?
C5A Fe1A C8A C7A 78.8(5) . . . . ?
C4A Fe1A C8A C7A 120.2(4) . . . . ?
C3A Fe1A C8A C7A 162.3(5) . . . . ?
C9A Fe1A C8A C7A -120.3(6) . . . . ?
C1A Fe1A C8A C7A 46.8(11) . . . . ?
C2 C3 C4 C5 1.4(9) . . . . ?
Fe1 C3 C4 C5 60.7(5) . . . . ?
C2 C3 C4 Fe1 -59.3(6) . . . . ?
C6 Fe1 C4 C3 166.7(10) . . . . ?
C10 Fe1 C4 C3 -163.6(6) . . . . ?
C9 Fe1 C4 C3 -122.3(6) . . . . ?
C7 Fe1 C4 C3 -50.0(10) . . . . ?
C5 Fe1 C4 C3 117.8(7) . . . . ?
C1 Fe1 C4 C3 80.0(6) . . . . ?
C2 Fe1 C4 C3 36.9(6) . . . . ?
C8 Fe1 C4 C3 -81.1(7) . . . . ?
C6 Fe1 C4 C5 49.0(11) . . . . ?
C10 Fe1 C4 C5 78.6(5) . . . . ?
C9 Fe1 C4 C5 120.0(5) . . . . ?
C7 Fe1 C4 C5 -167.8(7) . . . . ?
C1 Fe1 C4 C5 -37.8(4) . . . . ?
C2 Fe1 C4 C5 -80.9(5) . . . . ?
C8 Fe1 C4 C5 161.1(4) . . . . ?
C3 Fe1 C4 C5 -117.8(7) . . . . ?
C18A C13A C14A C15A -2.9(11) . . . . ?
S1A C13A C14A C15A 177.3(6) . . . . ?
C16A C15A C14A C13A 2.1(11) . . . . ?
C7 C6 C11 O1 -14.5(10) . . . . ?
C10 C6 C11 O1 173.7(6) . . . . ?
Fe1 C6 C11 O1 -99.9(7) . . . . ?
C7 C6 C11 C12 167.3(7) . . . . ?
C10 C6 C11 C12 -4.6(9) . . . . ?
Fe1 C6 C11 C12 81.8(7) . . . . ?
C10 C6 C7 C8 -0.2(8) . . . . ?
C11 C6 C7 C8 -173.4(6) . . . . ?
Fe1 C6 C7 C8 -60.0(5) . . . . ?
C10 C6 C7 Fe1 59.8(5) . . . . ?
C11 C6 C7 Fe1 -113.4(7) . . . . ?
C6 Fe1 C7 C8 118.7(7) . . . . ?
C10 Fe1 C7 C8 80.7(5) . . . . ?
C4 Fe1 C7 C8 -43.3(10) . . . . ?
C9 Fe1 C7 C8 37.1(5) . . . . ?
C5 Fe1 C7 C8 162.4(8) . . . . ?
C1 Fe1 C7 C8 -162.5(5) . . . . ?
C2 Fe1 C7 C8 -121.2(5) . . . . ?
C3 Fe1 C7 C8 -79.4(6) . . . . ?
C10 Fe1 C7 C6 -38.0(4) . . . . ?
C4 Fe1 C7 C6 -162.0(7) . . . . ?
C9 Fe1 C7 C6 -81.6(5) . . . . ?
C5 Fe1 C7 C6 43.7(11) . . . . ?
C1 Fe1 C7 C6 78.8(6) . . . . ?
C2 Fe1 C7 C6 120.1(5) . . . . ?
C8 Fe1 C7 C6 -118.7(7) . . . . ?
C3 Fe1 C7 C6 161.9(5) . . . . ?
C7A C6A C10A C9A 2.0(8) . . . . ?
C11A C6A C10A C9A 174.1(7) . . . . ?
Fe1A C6A C10A C9A 61.0(5) . . . . ?
C7A C6A C10A Fe1A -59.0(5) . . . . ?
C11A C6A C10A Fe1A 113.2(7) . . . . ?
C8A C9A C10A C6A -0.8(9) . . . . ?
Fe1A C9A C10A C6A -60.0(5) . . . . ?
C8A C9A C10A Fe1A 59.1(5) . . . . ?
C7A Fe1A C10A C6A 37.2(4) . . . . ?
C2A Fe1A C10A C6A -120.5(5) . . . . ?
C5A Fe1A C10A C6A -45.9(10) . . . . ?
C4A Fe1A C10A C6A 163.1(7) . . . . ?
C3A Fe1A C10A C6A -162.5(5) . . . . ?
C9A Fe1A C10A C6A 118.0(6) . . . . ?
C1A Fe1A C10A C6A -79.1(6) . . . . ?
C8A Fe1A C10A C6A 81.7(4) . . . . ?
C6A Fe1A C10A C9A -118.0(6) . . . . ?
C7A Fe1A C10A C9A -80.8(5) . . . . ?
C2A Fe1A C10A C9A 121.4(5) . . . . ?
C5A Fe1A C10A C9A -163.9(7) . . . . ?
C4A Fe1A C10A C9A 45.1(10) . . . . ?
C3A Fe1A C10A C9A 79.5(6) . . . . ?
C1A Fe1A C10A C9A 162.9(5) . . . . ?
C8A Fe1A C10A C9A -36.3(5) . . . . ?
C18A C17A C16A C15A 1.8(11) . . . . ?
C18A C17A C16A Cl1A 180.0(6) . . . . ?
C14A C15A C16A C17A -1.5(10) . . . . ?
C14A C15A C16A Cl1A -179.7(5) . . . . ?
C6 C7 C8 C9 0.1(8) . . . . ?
Fe1 C7 C8 C9 -58.7(5) . . . . ?
C6 C7 C8 Fe1 58.8(5) . . . . ?
C6 Fe1 C8 C9 81.5(5) . . . . ?
C10 Fe1 C8 C9 36.7(4) . . . . ?
C4 Fe1 C8 C9 -78.8(5) . . . . ?
C7 Fe1 C8 C9 119.7(7) . . . . ?
C5 Fe1 C8 C9 -46.0(9) . . . . ?
C1 Fe1 C8 C9 168.4(9) . . . . ?
C2 Fe1 C8 C9 -161.5(5) . . . . ?
C3 Fe1 C8 C9 -121.3(5) . . . . ?
C6 Fe1 C8 C7 -38.3(4) . . . . ?
C10 Fe1 C8 C7 -83.0(5) . . . . ?
C4 Fe1 C8 C7 161.5(4) . . . . ?
C9 Fe1 C8 C7 -119.7(7) . . . . ?
C5 Fe1 C8 C7 -165.7(6) . . . . ?
C1 Fe1 C8 C7 48.7(12) . . . . ?
C2 Fe1 C8 C7 78.7(5) . . . . ?
C3 Fe1 C8 C7 118.9(5) . . . . ?
C1A C5A C4A C3A -0.5(9) . . . . ?
Fe1A C5A C4A C3A 59.6(5) . . . . ?
C1A C5A C4A Fe1A -60.1(5) . . . . ?
C2A C3A C4A C5A -0.6(9) . . . . ?
Fe1A C3A C4A C5A -59.8(5) . . . . ?
C2A C3A C4A Fe1A 59.1(6) . . . . ?
C6A Fe1A C4A C5A -47.7(11) . . . . ?
C7A Fe1A C4A C5A -78.4(6) . . . . ?
C2A Fe1A C4A C5A 81.0(5) . . . . ?
C10A Fe1A C4A C5A 165.5(7) . . . . ?
C3A Fe1A C4A C5A 118.5(8) . . . . ?
C9A Fe1A C4A C5A -161.5(4) . . . . ?
C1A Fe1A C4A C5A 37.7(5) . . . . ?
C8A Fe1A C4A C5A -120.8(5) . . . . ?
C6A Fe1A C4A C3A -166.3(9) . . . . ?
C7A Fe1A C4A C3A 163.1(6) . . . . ?
C2A Fe1A C4A C3A -37.5(6) . . . . ?
C10A Fe1A C4A C3A 47.0(11) . . . . ?
C5A Fe1A C4A C3A -118.5(8) . . . . ?
C9A Fe1A C4A C3A 80.0(7) . . . . ?
C1A Fe1A C4A C3A -80.8(6) . . . . ?
C8A Fe1A C4A C3A 120.6(6) . . . . ?
C10A C6A C11A O1A 13.1(10) . . . . ?
C7A C6A C11A O1A -176.0(6) . . . . ?
Fe1A C6A C11A O1A 98.9(6) . . . . ?
C10A C6A C11A C12A -165.6(6) . . . . ?
C7A C6A C11A C12A 5.3(9) . . . . ?
Fe1A C6A C11A C12A -79.8(6) . . . . ?
S1A C12A C11A O1A 104.4(7) . . . . ?
S1A C12A C11A C6A -76.9(7) . . . . ?
C2 C1 C5 C4 0.5(8) . . . . ?
Fe1 C1 C5 C4 -59.4(5) . . . . ?
C2 C1 C5 Fe1 59.9(6) . . . . ?
C3 C4 C5 C1 -1.1(8) . . . . ?
Fe1 C4 C5 C1 60.0(5) . . . . ?
C3 C4 C5 Fe1 -61.2(6) . . . . ?
C6 Fe1 C5 C1 79.8(5) . . . . ?
C10 Fe1 C5 C1 121.9(5) . . . . ?
C4 Fe1 C5 C1 -118.2(6) . . . . ?
C9 Fe1 C5 C1 163.6(5) . . . . ?
C7 Fe1 C5 C1 46.5(10) . . . . ?
C2 Fe1 C5 C1 -36.9(5) . . . . ?
C8 Fe1 C5 C1 -163.4(7) . . . . ?
C3 Fe1 C5 C1 -79.8(5) . . . . ?
C6 Fe1 C5 C4 -162.0(4) . . . . ?
C10 Fe1 C5 C4 -119.8(4) . . . . ?
C9 Fe1 C5 C4 -78.2(5) . . . . ?
C7 Fe1 C5 C4 164.7(8) . . . . ?
C1 Fe1 C5 C4 118.2(6) . . . . ?
C2 Fe1 C5 C4 81.3(5) . . . . ?
C8 Fe1 C5 C4 -45.2(9) . . . . ?
C3 Fe1 C5 C4 38.4(4) . . . . ?
C4A C3A C2A C1A 1.5(10) . . . . ?
Fe1A C3A C2A C1A 60.8(6) . . . . ?
C4A C3A C2A Fe1A -59.3(6) . . . . ?
C5A C1A C2A C3A -1.8(10) . . . . ?
Fe1A C1A C2A C3A -60.2(6) . . . . ?
C5A C1A C2A Fe1A 58.4(6) . . . . ?
C6A Fe1A C2A C3A -160.5(5) . . . . ?
C7A Fe1A C2A C3A 162.5(8) . . . . ?
C10A Fe1A C2A C3A -118.3(5) . . . . ?
C5A Fe1A C2A C3A 82.1(6) . . . . ?
C4A Fe1A C2A C3A 38.3(5) . . . . ?
C9A Fe1A C2A C3A -75.9(6) . . . . ?
C1A Fe1A C2A C3A 120.4(8) . . . . ?
C8A Fe1A C2A C3A -41.8(11) . . . . ?
C6A Fe1A C2A C1A 79.1(6) . . . . ?
C7A Fe1A C2A C1A 42.2(11) . . . . ?
C10A Fe1A C2A C1A 121.3(5) . . . . ?
C5A Fe1A C2A C1A -38.2(5) . . . . ?
C4A Fe1A C2A C1A -82.1(5) . . . . ?
C3A Fe1A C2A C1A -120.4(8) . . . . ?
C9A Fe1A C2A C1A 163.8(5) . . . . ?
C8A Fe1A C2A C1A -162.2(8) . . . . ?
O1 C11 C12 S1 -102.4(7) . . . . ?
C6 C11 C12 S1 75.9(6) . . . . ?
C13 S1 C12 C11 85.3(5) . . . . ?
C7 C8 C9 C10 0.1(8) . . . . ?
Fe1 C8 C9 C10 -58.7(5) . . . . ?
C7 C8 C9 Fe1 58.7(5) . . . . ?
C6 C10 C9 C8 -0.2(8) . . . . ?
Fe1 C10 C9 C8 59.3(5) . . . . ?
C6 C10 C9 Fe1 -59.5(4) . . . . ?
C6 Fe1 C9 C8 -81.6(5) . . . . ?
C10 Fe1 C9 C8 -120.9(6) . . . . ?
C4 Fe1 C9 C8 118.6(5) . . . . ?
C7 Fe1 C9 C8 -37.3(4) . . . . ?
C5 Fe1 C9 C8 160.6(4) . . . . ?
C1 Fe1 C9 C8 -169.8(8) . . . . ?
C2 Fe1 C9 C8 48.2(10) . . . . ?
C3 Fe1 C9 C8 77.2(5) . . . . ?
C6 Fe1 C9 C10 39.3(4) . . . . ?
C4 Fe1 C9 C10 -120.5(4) . . . . ?
C7 Fe1 C9 C10 83.6(4) . . . . ?
C5 Fe1 C9 C10 -78.5(5) . . . . ?
C1 Fe1 C9 C10 -48.9(11) . . . . ?
C2 Fe1 C9 C10 169.2(7) . . . . ?
C8 Fe1 C9 C10 120.9(6) . . . . ?
C3 Fe1 C9 C10 -161.8(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.37
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.544
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.074
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Diethyl ether'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compoundVI
_database_code_depnum_ccdc_archive 'CCDC 1044512'
_audit_update_record             
;
2015-01-20 deposited with the CCDC.
2015-03-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 1-Ferrocenyl-2-[3-(chlorophenyl)thio]ethanone
;
_chemical_name_common            ?
_chemical_melting_point          346
_chemical_formula_moiety         'C18 H15 Cl Fe O S'
_chemical_formula_sum            'C18 H15 Cl Fe O S'
_chemical_formula_weight         370.66

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'
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'
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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/c

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'

_cell_length_a                   7.6287(18)
_cell_length_b                   23.333(6)
_cell_length_c                   9.210(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.146(9)
_cell_angle_gamma                90.00
_cell_volume                     1557.8(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2769
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      25.26

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             760
_exptl_absorpt_coefficient_mu    1.271
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8834
_exptl_absorpt_correction_T_max  0.9750
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12798
_diffrn_reflns_av_R_equivalents  0.1162
_diffrn_reflns_av_sigmaI/netI    0.1169
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.49
_diffrn_reflns_theta_max         25.26
_reflns_number_total             2769
_reflns_number_gt                1539
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0462P)²+1.0004P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2769
_refine_ls_number_parameters     199
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1293
_refine_ls_R_factor_gt           0.0505
_refine_ls_wR_factor_ref         0.1241
_refine_ls_wR_factor_gt          0.0984
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_restrained_S_all      0.994
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.40683(10) 0.38149(4) 0.85274(8) 0.0228(2) Uani 1 1 d . . .
Cl1 Cl 0.1275(2) 0.02181(7) 0.77119(16) 0.0349(4) Uani 1 1 d . . .
S1 S -0.13598(19) 0.24208(7) 0.69936(18) 0.0343(4) Uani 1 1 d . . .
O1 O 0.3377(5) 0.22112(17) 0.8576(4) 0.0322(10) Uani 1 1 d . . .
C5 C 0.4277(8) 0.4099(3) 0.6496(7) 0.0414(17) Uani 1 1 d . . .
H5 H 0.3288 0.4163 0.5585 0.050 Uiso 1 1 calc R . .
C1 C 0.5253(7) 0.3580(3) 0.6920(6) 0.0323(15) Uani 1 1 d . . .
H1 H 0.5025 0.3233 0.6351 0.039 Uiso 1 1 calc R . .
C2 C 0.6629(7) 0.3666(2) 0.8340(7) 0.0314(15) Uani 1 1 d . . .
H2 H 0.7496 0.3389 0.8891 0.038 Uiso 1 1 calc R . .
C3 C 0.6477(7) 0.4243(3) 0.8794(7) 0.0367(16) Uani 1 1 d . . .
H3 H 0.7232 0.4417 0.9707 0.044 Uiso 1 1 calc R . .
C4 C 0.5028(8) 0.4512(3) 0.7669(8) 0.0445(18) Uani 1 1 d . . .
H4 H 0.4625 0.4896 0.7686 0.053 Uiso 1 1 calc R . .
C9 C 0.2068(7) 0.4100(3) 0.9414(6) 0.0307(14) Uani 1 1 d . . .
H9 H 0.1606 0.4479 0.9379 0.037 Uiso 1 1 calc R . .
C8 C 0.3590(7) 0.3862(3) 1.0598(6) 0.0332(15) Uani 1 1 d . . .
H8 H 0.4307 0.4059 1.1488 0.040 Uiso 1 1 calc R . .
C7 C 0.3847(7) 0.3296(3) 1.0231(6) 0.0258(14) Uani 1 1 d . . .
H7 H 0.4772 0.3044 1.0822 0.031 Uiso 1 1 calc R . .
C6 C 0.2465(7) 0.3159(2) 0.8798(6) 0.0229(13) Uani 1 1 d . . .
C10 C 0.1374(7) 0.3667(2) 0.8304(6) 0.0253(14) Uani 1 1 d . . .
H10 H 0.0366 0.3706 0.7393 0.030 Uiso 1 1 calc R . .
C11 C 0.2330(7) 0.2615(2) 0.8047(6) 0.0227(13) Uani 1 1 d . . .
C12 C 0.0776(7) 0.2527(2) 0.6566(6) 0.0264(13) Uani 1 1 d . . .
H12A H 0.1038 0.2189 0.6019 0.032 Uiso 1 1 calc R . .
H12B H 0.0669 0.2867 0.5899 0.032 Uiso 1 1 calc R . .
C13 C -0.1212(7) 0.1722(2) 0.7748(6) 0.0263(14) Uani 1 1 d . . .
C14 C -0.0058(7) 0.1295(2) 0.7489(6) 0.0257(13) Uani 1 1 d . . .
H14 H 0.0783 0.1379 0.6944 0.031 Uiso 1 1 calc R . .
C15 C -0.0162(7) 0.0747(2) 0.8041(6) 0.0257(14) Uani 1 1 d . . .
C16 C -0.1361(7) 0.0610(3) 0.8837(6) 0.0359(16) Uani 1 1 d . . .
H16 H -0.1426 0.0231 0.9194 0.043 Uiso 1 1 calc R . .
C17 C -0.2476(8) 0.1043(3) 0.9105(6) 0.0375(17) Uani 1 1 d . . .
H17 H -0.3297 0.0960 0.9670 0.045 Uiso 1 1 calc R . .
C18 C -0.2407(7) 0.1587(3) 0.8566(6) 0.0306(15) Uani 1 1 d . . .
H18 H -0.3187 0.1875 0.8755 0.037 Uiso 1 1 calc R . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;

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 C6 2.023(5) . ?
Fe1 C7 2.030(5) . ?
Fe1 C10 2.030(5) . ?
Fe1 C1 2.035(6) . ?
Fe1 C5 2.037(6) . ?
Fe1 C3 2.038(6) . ?
Fe1 C4 2.041(6) . ?
Fe1 C2 2.043(5) . ?
Fe1 C9 2.053(5) . ?
Fe1 C8 2.053(6) . ?
Cl1 C15 1.738(5) . ?
S1 C13 1.762(6) . ?
S1 C12 1.809(5) . ?
O1 C11 1.233(6) . ?
C5 C1 1.412(8) . ?
C5 C4 1.427(9) . ?
C5 H5 0.9500 . ?
C1 C2 1.413(8) . ?
C1 H1 0.9500 . ?
C2 C3 1.425(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.406(8) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C9 C10 1.416(7) . ?
C9 C8 1.434(7) . ?
C9 H9 0.9500 . ?
C8 C7 1.391(8) . ?
C8 H8 0.9500 . ?
C7 C6 1.446(7) . ?
C7 H7 0.9500 . ?
C6 C11 1.433(7) . ?
C6 C10 1.439(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.518(7) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C18 1.388(7) . ?
C13 C14 1.397(7) . ?
C14 C15 1.388(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.377(7) . ?
C16 C17 1.391(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.370(8) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?

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
C6 Fe1 C7 41.8(2) . . ?
C6 Fe1 C10 41.6(2) . . ?
C7 Fe1 C10 69.6(2) . . ?
C6 Fe1 C1 108.0(2) . . ?
C7 Fe1 C1 124.4(2) . . ?
C10 Fe1 C1 123.1(2) . . ?
C6 Fe1 C5 125.6(2) . . ?
C7 Fe1 C5 162.4(3) . . ?
C10 Fe1 C5 109.2(2) . . ?
C1 Fe1 C5 40.6(2) . . ?
C6 Fe1 C3 155.9(2) . . ?
C7 Fe1 C3 119.2(2) . . ?
C10 Fe1 C3 160.4(2) . . ?
C1 Fe1 C3 68.4(2) . . ?
C5 Fe1 C3 68.0(2) . . ?
C6 Fe1 C4 162.6(2) . . ?
C7 Fe1 C4 154.2(3) . . ?
C10 Fe1 C4 124.7(2) . . ?
C1 Fe1 C4 68.8(3) . . ?
C5 Fe1 C4 41.0(3) . . ?
C3 Fe1 C4 40.3(2) . . ?
C6 Fe1 C2 120.8(2) . . ?
C7 Fe1 C2 106.0(2) . . ?
C10 Fe1 C2 157.9(2) . . ?
C1 Fe1 C2 40.5(2) . . ?
C5 Fe1 C2 68.1(2) . . ?
C3 Fe1 C2 40.9(2) . . ?
C4 Fe1 C2 68.6(2) . . ?
C6 Fe1 C9 69.1(2) . . ?
C7 Fe1 C9 68.5(2) . . ?
C10 Fe1 C9 40.6(2) . . ?
C1 Fe1 C9 158.5(2) . . ?
C5 Fe1 C9 122.7(2) . . ?
C3 Fe1 C9 123.2(2) . . ?
C4 Fe1 C9 107.3(3) . . ?
C2 Fe1 C9 159.6(2) . . ?
C6 Fe1 C8 68.7(2) . . ?
C7 Fe1 C8 39.8(2) . . ?
C10 Fe1 C8 68.7(2) . . ?
C1 Fe1 C8 159.7(2) . . ?
C5 Fe1 C8 157.3(3) . . ?
C3 Fe1 C8 106.0(2) . . ?
C4 Fe1 C8 120.4(3) . . ?
C2 Fe1 C8 122.6(2) . . ?
C9 Fe1 C8 40.9(2) . . ?
C13 S1 C12 105.1(3) . . ?
C1 C5 C4 108.5(5) . . ?
C1 C5 Fe1 69.6(3) . . ?
C4 C5 Fe1 69.7(3) . . ?
C1 C5 H5 125.8 . . ?
C4 C5 H5 125.8 . . ?
Fe1 C5 H5 126.5 . . ?
C5 C1 C2 108.1(6) . . ?
C5 C1 Fe1 69.8(3) . . ?
C2 C1 Fe1 70.1(3) . . ?
C5 C1 H1 126.0 . . ?
C2 C1 H1 126.0 . . ?
Fe1 C1 H1 125.8 . . ?
C1 C2 C3 107.5(5) . . ?
C1 C2 Fe1 69.4(3) . . ?
C3 C2 Fe1 69.4(3) . . ?
C1 C2 H2 126.2 . . ?
C3 C2 H2 126.2 . . ?
Fe1 C2 H2 126.5 . . ?
C4 C3 C2 108.8(6) . . ?
C4 C3 Fe1 70.0(3) . . ?
C2 C3 Fe1 69.8(3) . . ?
C4 C3 H3 125.6 . . ?
C2 C3 H3 125.6 . . ?
Fe1 C3 H3 126.2 . . ?
C3 C4 C5 107.1(6) . . ?
C3 C4 Fe1 69.7(3) . . ?
C5 C4 Fe1 69.4(3) . . ?
C3 C4 H4 126.4 . . ?
C5 C4 H4 126.4 . . ?
Fe1 C4 H4 126.1 . . ?
C10 C9 C8 107.8(5) . . ?
C10 C9 Fe1 68.9(3) . . ?
C8 C9 Fe1 69.6(3) . . ?
C10 C9 H9 126.1 . . ?
C8 C9 H9 126.1 . . ?
Fe1 C9 H9 127.0 . . ?
C7 C8 C9 108.9(5) . . ?
C7 C8 Fe1 69.2(3) . . ?
C9 C8 Fe1 69.5(3) . . ?
C7 C8 H8 125.6 . . ?
C9 C8 H8 125.6 . . ?
Fe1 C8 H8 127.3 . . ?
C8 C7 C6 108.4(5) . . ?
C8 C7 Fe1 71.0(3) . . ?
C6 C7 Fe1 68.9(3) . . ?
C8 C7 H7 125.8 . . ?
C6 C7 H7 125.8 . . ?
Fe1 C7 H7 125.9 . . ?
C11 C6 C10 129.1(5) . . ?
C11 C6 C7 124.0(5) . . ?
C10 C6 C7 106.9(5) . . ?
C11 C6 Fe1 124.5(4) . . ?
C10 C6 Fe1 69.5(3) . . ?
C7 C6 Fe1 69.3(3) . . ?
C9 C10 C6 108.1(5) . . ?
C9 C10 Fe1 70.6(3) . . ?
C6 C10 Fe1 68.9(3) . . ?
C9 C10 H10 126.0 . . ?
C6 C10 H10 126.0 . . ?
Fe1 C10 H10 126.1 . . ?
O1 C11 C6 123.1(5) . . ?
O1 C11 C12 118.7(5) . . ?
C6 C11 C12 118.2(5) . . ?
C11 C12 S1 109.1(3) . . ?
C11 C12 H12A 109.9 . . ?
S1 C12 H12A 109.9 . . ?
C11 C12 H12B 109.9 . . ?
S1 C12 H12B 109.9 . . ?
H12A C12 H12B 108.3 . . ?
C18 C13 C14 119.0(6) . . ?
C18 C13 S1 116.9(4) . . ?
C14 C13 S1 124.0(4) . . ?
C15 C14 C13 118.9(5) . . ?
C15 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
C16 C15 C14 122.1(5) . . ?
C16 C15 Cl1 119.3(5) . . ?
C14 C15 Cl1 118.7(4) . . ?
C15 C16 C17 118.1(6) . . ?
C15 C16 H16 120.9 . . ?
C17 C16 H16 120.9 . . ?
C18 C17 C16 120.9(6) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C17 C18 C13 120.9(6) . . ?
C17 C18 H18 119.5 . . ?
C13 C18 H18 119.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 Fe1 C5 C1 -75.3(4) . . . . ?
C7 Fe1 C5 C1 -35.9(9) . . . . ?
C10 Fe1 C5 C1 -118.8(3) . . . . ?
C3 Fe1 C5 C1 82.0(4) . . . . ?
C4 Fe1 C5 C1 119.9(5) . . . . ?
C2 Fe1 C5 C1 37.8(3) . . . . ?
C9 Fe1 C5 C1 -161.7(3) . . . . ?
C8 Fe1 C5 C1 160.8(5) . . . . ?
C6 Fe1 C5 C4 164.9(3) . . . . ?
C7 Fe1 C5 C4 -155.7(7) . . . . ?
C10 Fe1 C5 C4 121.3(4) . . . . ?
C1 Fe1 C5 C4 -119.9(5) . . . . ?
C3 Fe1 C5 C4 -37.9(4) . . . . ?
C2 Fe1 C5 C4 -82.1(4) . . . . ?
C9 Fe1 C5 C4 78.4(4) . . . . ?
C8 Fe1 C5 C4 40.9(7) . . . . ?
C4 C5 C1 C2 -0.8(6) . . . . ?
Fe1 C5 C1 C2 -59.8(4) . . . . ?
C4 C5 C1 Fe1 59.0(4) . . . . ?
C6 Fe1 C1 C5 124.3(4) . . . . ?
C7 Fe1 C1 C5 167.6(3) . . . . ?
C10 Fe1 C1 C5 80.9(4) . . . . ?
C3 Fe1 C1 C5 -81.0(4) . . . . ?
C4 Fe1 C1 C5 -37.6(4) . . . . ?
C2 Fe1 C1 C5 -119.0(5) . . . . ?
C9 Fe1 C1 C5 45.9(8) . . . . ?
C8 Fe1 C1 C5 -158.6(6) . . . . ?
C6 Fe1 C1 C2 -116.7(3) . . . . ?
C7 Fe1 C1 C2 -73.4(4) . . . . ?
C10 Fe1 C1 C2 -160.1(3) . . . . ?
C5 Fe1 C1 C2 119.0(5) . . . . ?
C3 Fe1 C1 C2 38.0(3) . . . . ?
C4 Fe1 C1 C2 81.4(4) . . . . ?
C9 Fe1 C1 C2 164.9(6) . . . . ?
C8 Fe1 C1 C2 -39.6(9) . . . . ?
C5 C1 C2 C3 0.6(6) . . . . ?
Fe1 C1 C2 C3 -59.1(4) . . . . ?
C5 C1 C2 Fe1 59.7(4) . . . . ?
C6 Fe1 C2 C1 81.6(4) . . . . ?
C7 Fe1 C2 C1 124.6(4) . . . . ?
C10 Fe1 C2 C1 49.5(7) . . . . ?
C5 Fe1 C2 C1 -37.8(4) . . . . ?
C3 Fe1 C2 C1 -119.0(5) . . . . ?
C4 Fe1 C2 C1 -82.0(4) . . . . ?
C9 Fe1 C2 C1 -164.0(6) . . . . ?
C8 Fe1 C2 C1 164.7(4) . . . . ?
C6 Fe1 C2 C3 -159.3(3) . . . . ?
C7 Fe1 C2 C3 -116.4(4) . . . . ?
C10 Fe1 C2 C3 168.5(5) . . . . ?
C1 Fe1 C2 C3 119.0(5) . . . . ?
C5 Fe1 C2 C3 81.2(4) . . . . ?
C4 Fe1 C2 C3 37.0(4) . . . . ?
C9 Fe1 C2 C3 -45.0(8) . . . . ?
C8 Fe1 C2 C3 -76.2(4) . . . . ?
C1 C2 C3 C4 -0.1(6) . . . . ?
Fe1 C2 C3 C4 -59.3(4) . . . . ?
C1 C2 C3 Fe1 59.2(4) . . . . ?
C6 Fe1 C3 C4 168.0(5) . . . . ?
C7 Fe1 C3 C4 -159.4(4) . . . . ?
C10 Fe1 C3 C4 -47.1(9) . . . . ?
C1 Fe1 C3 C4 82.3(4) . . . . ?
C5 Fe1 C3 C4 38.5(4) . . . . ?
C2 Fe1 C3 C4 120.0(5) . . . . ?
C9 Fe1 C3 C4 -77.1(5) . . . . ?
C8 Fe1 C3 C4 -118.4(4) . . . . ?
C6 Fe1 C3 C2 48.0(7) . . . . ?
C7 Fe1 C3 C2 80.6(4) . . . . ?
C10 Fe1 C3 C2 -167.1(6) . . . . ?
C1 Fe1 C3 C2 -37.7(3) . . . . ?
C5 Fe1 C3 C2 -81.5(4) . . . . ?
C4 Fe1 C3 C2 -120.0(5) . . . . ?
C9 Fe1 C3 C2 162.9(3) . . . . ?
C8 Fe1 C3 C2 121.6(4) . . . . ?
C2 C3 C4 C5 -0.4(6) . . . . ?
Fe1 C3 C4 C5 -59.5(4) . . . . ?
C2 C3 C4 Fe1 59.1(4) . . . . ?
C1 C5 C4 C3 0.7(7) . . . . ?
Fe1 C5 C4 C3 59.7(4) . . . . ?
C1 C5 C4 Fe1 -59.0(4) . . . . ?
C6 Fe1 C4 C3 -163.6(7) . . . . ?
C7 Fe1 C4 C3 45.0(7) . . . . ?
C10 Fe1 C4 C3 162.6(4) . . . . ?
C1 Fe1 C4 C3 -81.1(4) . . . . ?
C5 Fe1 C4 C3 -118.3(5) . . . . ?
C2 Fe1 C4 C3 -37.5(4) . . . . ?
C9 Fe1 C4 C3 121.3(4) . . . . ?
C8 Fe1 C4 C3 78.7(4) . . . . ?
C6 Fe1 C4 C5 -45.2(9) . . . . ?
C7 Fe1 C4 C5 163.4(5) . . . . ?
C10 Fe1 C4 C5 -79.1(4) . . . . ?
C1 Fe1 C4 C5 37.2(3) . . . . ?
C3 Fe1 C4 C5 118.3(5) . . . . ?
C2 Fe1 C4 C5 80.9(4) . . . . ?
C9 Fe1 C4 C5 -120.3(4) . . . . ?
C8 Fe1 C4 C5 -163.0(3) . . . . ?
C6 Fe1 C9 C10 -38.3(3) . . . . ?
C7 Fe1 C9 C10 -83.3(3) . . . . ?
C1 Fe1 C9 C10 47.7(8) . . . . ?
C5 Fe1 C9 C10 81.4(4) . . . . ?
C3 Fe1 C9 C10 165.0(3) . . . . ?
C4 Fe1 C9 C10 123.7(4) . . . . ?
C2 Fe1 C9 C10 -161.4(6) . . . . ?
C8 Fe1 C9 C10 -119.6(5) . . . . ?
C6 Fe1 C9 C8 81.3(4) . . . . ?
C7 Fe1 C9 C8 36.3(3) . . . . ?
C10 Fe1 C9 C8 119.6(5) . . . . ?
C1 Fe1 C9 C8 167.3(6) . . . . ?
C5 Fe1 C9 C8 -159.0(4) . . . . ?
C3 Fe1 C9 C8 -75.4(4) . . . . ?
C4 Fe1 C9 C8 -116.8(4) . . . . ?
C2 Fe1 C9 C8 -41.8(8) . . . . ?
C10 C9 C8 C7 0.3(6) . . . . ?
Fe1 C9 C8 C7 -58.1(4) . . . . ?
C10 C9 C8 Fe1 58.4(4) . . . . ?
C6 Fe1 C8 C7 38.6(3) . . . . ?
C10 Fe1 C8 C7 83.4(3) . . . . ?
C1 Fe1 C8 C7 -45.8(8) . . . . ?
C5 Fe1 C8 C7 172.2(5) . . . . ?
C3 Fe1 C8 C7 -116.6(3) . . . . ?
C4 Fe1 C8 C7 -157.9(3) . . . . ?
C2 Fe1 C8 C7 -75.2(4) . . . . ?
C9 Fe1 C8 C7 120.8(5) . . . . ?
C6 Fe1 C8 C9 -82.2(4) . . . . ?
C7 Fe1 C8 C9 -120.8(5) . . . . ?
C10 Fe1 C8 C9 -37.4(3) . . . . ?
C1 Fe1 C8 C9 -166.6(6) . . . . ?
C5 Fe1 C8 C9 51.4(7) . . . . ?
C3 Fe1 C8 C9 122.6(4) . . . . ?
C4 Fe1 C8 C9 81.3(4) . . . . ?
C2 Fe1 C8 C9 164.0(3) . . . . ?
C9 C8 C7 C6 -0.6(6) . . . . ?
Fe1 C8 C7 C6 -58.9(4) . . . . ?
C9 C8 C7 Fe1 58.3(4) . . . . ?
C6 Fe1 C7 C8 -119.4(4) . . . . ?
C10 Fe1 C7 C8 -80.8(3) . . . . ?
C1 Fe1 C7 C8 162.4(3) . . . . ?
C5 Fe1 C7 C8 -170.1(7) . . . . ?
C3 Fe1 C7 C8 79.9(4) . . . . ?
C4 Fe1 C7 C8 48.2(7) . . . . ?
C2 Fe1 C7 C8 122.0(3) . . . . ?
C9 Fe1 C7 C8 -37.2(3) . . . . ?
C10 Fe1 C7 C6 38.6(3) . . . . ?
C1 Fe1 C7 C6 -78.2(4) . . . . ?
C5 Fe1 C7 C6 -50.7(8) . . . . ?
C3 Fe1 C7 C6 -160.8(3) . . . . ?
C4 Fe1 C7 C6 167.6(5) . . . . ?
C2 Fe1 C7 C6 -118.6(3) . . . . ?
C9 Fe1 C7 C6 82.2(3) . . . . ?
C8 Fe1 C7 C6 119.4(4) . . . . ?
C8 C7 C6 C11 178.6(5) . . . . ?
Fe1 C7 C6 C11 118.4(5) . . . . ?
C8 C7 C6 C10 0.7(6) . . . . ?
Fe1 C7 C6 C10 -59.6(4) . . . . ?
C8 C7 C6 Fe1 60.2(4) . . . . ?
C7 Fe1 C6 C11 -117.8(6) . . . . ?
C10 Fe1 C6 C11 124.0(6) . . . . ?
C1 Fe1 C6 C11 4.1(5) . . . . ?
C5 Fe1 C6 C11 45.4(6) . . . . ?
C3 Fe1 C6 C11 -73.0(7) . . . . ?
C4 Fe1 C6 C11 80.4(10) . . . . ?
C2 Fe1 C6 C11 -38.5(5) . . . . ?
C9 Fe1 C6 C11 161.4(5) . . . . ?
C8 Fe1 C6 C11 -154.6(5) . . . . ?
C7 Fe1 C6 C10 118.2(4) . . . . ?
C1 Fe1 C6 C10 -119.9(3) . . . . ?
C5 Fe1 C6 C10 -78.5(4) . . . . ?
C3 Fe1 C6 C10 163.1(5) . . . . ?
C4 Fe1 C6 C10 -43.6(9) . . . . ?
C2 Fe1 C6 C10 -162.4(3) . . . . ?
C9 Fe1 C6 C10 37.4(3) . . . . ?
C8 Fe1 C6 C10 81.4(3) . . . . ?
C10 Fe1 C6 C7 -118.2(4) . . . . ?
C1 Fe1 C6 C7 121.9(3) . . . . ?
C5 Fe1 C6 C7 163.3(3) . . . . ?
C3 Fe1 C6 C7 44.9(7) . . . . ?
C4 Fe1 C6 C7 -161.8(8) . . . . ?
C2 Fe1 C6 C7 79.3(4) . . . . ?
C9 Fe1 C6 C7 -80.8(3) . . . . ?
C8 Fe1 C6 C7 -36.8(3) . . . . ?
C8 C9 C10 C6 0.1(6) . . . . ?
Fe1 C9 C10 C6 58.9(4) . . . . ?
C8 C9 C10 Fe1 -58.9(4) . . . . ?
C11 C6 C10 C9 -178.2(5) . . . . ?
C7 C6 C10 C9 -0.4(6) . . . . ?
Fe1 C6 C10 C9 -59.9(4) . . . . ?
C11 C6 C10 Fe1 -118.3(5) . . . . ?
C7 C6 C10 Fe1 59.5(3) . . . . ?
C6 Fe1 C10 C9 119.3(4) . . . . ?
C7 Fe1 C10 C9 80.4(4) . . . . ?
C1 Fe1 C10 C9 -161.1(3) . . . . ?
C5 Fe1 C10 C9 -118.2(4) . . . . ?
C3 Fe1 C10 C9 -40.1(8) . . . . ?
C4 Fe1 C10 C9 -75.3(4) . . . . ?
C2 Fe1 C10 C9 162.8(5) . . . . ?
C8 Fe1 C10 C9 37.7(3) . . . . ?
C7 Fe1 C10 C6 -38.8(3) . . . . ?
C1 Fe1 C10 C6 79.7(4) . . . . ?
C5 Fe1 C10 C6 122.5(3) . . . . ?
C3 Fe1 C10 C6 -159.3(6) . . . . ?
C4 Fe1 C10 C6 165.5(3) . . . . ?
C2 Fe1 C10 C6 43.6(7) . . . . ?
C9 Fe1 C10 C6 -119.3(4) . . . . ?
C8 Fe1 C10 C6 -81.6(3) . . . . ?
C10 C6 C11 O1 178.5(5) . . . . ?
C7 C6 C11 O1 1.1(8) . . . . ?
Fe1 C6 C11 O1 88.0(6) . . . . ?
C10 C6 C11 C12 -4.1(8) . . . . ?
C7 C6 C11 C12 178.5(5) . . . . ?
Fe1 C6 C11 C12 -94.6(5) . . . . ?
O1 C11 C12 S1 101.7(5) . . . . ?
C6 C11 C12 S1 -75.8(5) . . . . ?
C13 S1 C12 C11 -74.0(4) . . . . ?
C12 S1 C13 C18 162.2(4) . . . . ?
C12 S1 C13 C14 -21.9(5) . . . . ?
C18 C13 C14 C15 0.9(8) . . . . ?
S1 C13 C14 C15 -175.0(4) . . . . ?
C13 C14 C15 C16 -0.1(8) . . . . ?
C13 C14 C15 Cl1 179.9(4) . . . . ?
C14 C15 C16 C17 -0.9(8) . . . . ?
Cl1 C15 C16 C17 179.0(4) . . . . ?
C15 C16 C17 C18 1.2(8) . . . . ?
C16 C17 C18 C13 -0.5(8) . . . . ?
C14 C13 C18 C17 -0.6(8) . . . . ?
S1 C13 C18 C17 175.6(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        25.26
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         0.458
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.104
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Diethyl ether'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compoundVII
_database_code_depnum_ccdc_archive 'CCDC 1044513'
_audit_update_record             
;
2015-01-20 deposited with the CCDC.
2015-03-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 1-Ferrocenyl-2-[2-(chlorophenyl)thio]ethanone (VII)

;
_chemical_name_common            ?
_chemical_melting_point          361
_chemical_formula_moiety         'C18 H15 Cl Fe O S'
_chemical_formula_sum            'C18 H15 Cl Fe O S'
_chemical_formula_weight         370.66

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'
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'
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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/n

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   7.119(3)
_cell_length_b                   23.6200(8)
_cell_length_c                   9.661(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.071(7)
_cell_angle_gamma                90.00
_cell_volume                     1544.4(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2914
_cell_measurement_theta_min      3.13
_cell_measurement_theta_max      25.74

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             760
_exptl_absorpt_coefficient_mu    1.282
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7836
_exptl_absorpt_correction_T_max  0.9748
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9158
_diffrn_reflns_av_R_equivalents  0.0624
_diffrn_reflns_av_sigmaI/netI    0.0742
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.13
_diffrn_reflns_theta_max         25.74
_reflns_number_total             2914
_reflns_number_gt                2090
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0585P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2914
_refine_ls_number_parameters     199
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0841
_refine_ls_R_factor_gt           0.0513
_refine_ls_wR_factor_ref         0.1203
_refine_ls_wR_factor_gt          0.1090
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.90534(8) 0.10851(3) 0.88538(6) 0.01676(18) Uani 1 1 d . . .
S1 S 1.09179(15) 0.31794(5) 0.77931(12) 0.0260(3) Uani 1 1 d . . .
Cl1 Cl 1.15050(17) 0.44604(5) 0.79595(14) 0.0393(3) Uani 1 1 d . . .
C6 C 1.1536(5) 0.15626(17) 0.9537(4) 0.0177(9) Uani 1 1 d . . .
O1 O 1.1589(5) 0.24809(13) 1.0473(3) 0.0326(8) Uani 1 1 d . . .
C17 C 1.6870(6) 0.3361(2) 0.9629(4) 0.0300(11) Uani 1 1 d . . .
H17 H 1.8009 0.3131 0.9998 0.036 Uiso 1 1 calc R . .
C9 C 1.1532(5) 0.06165(19) 0.8997(5) 0.0245(10) Uani 1 1 d . . .
H9 H 1.1594 0.0271 0.8511 0.029 Uiso 1 1 calc R . .
C10 C 1.1674(5) 0.11614(18) 0.8458(5) 0.0230(10) Uani 1 1 d . . .
H10 H 1.1834 0.1249 0.7541 0.028 Uiso 1 1 calc R . .
C3 C 0.6441(6) 0.0718(2) 0.8830(5) 0.0316(12) Uani 1 1 d . . .
H3 H 0.6282 0.0411 0.9416 0.038 Uiso 1 1 calc R . .
C2 C 0.6450(6) 0.1299(2) 0.9185(5) 0.0308(12) Uani 1 1 d . . .
H2 H 0.6302 0.1450 1.0057 0.037 Uiso 1 1 calc R . .
C1 C 0.6719(6) 0.1621(2) 0.8017(5) 0.0260(10) Uani 1 1 d . . .
H1 H 0.6776 0.2022 0.7967 0.031 Uiso 1 1 calc R . .
C5 C 0.6883(6) 0.12371(19) 0.6949(5) 0.0278(11) Uani 1 1 d . . .
H5 H 0.7077 0.1336 0.6049 0.033 Uiso 1 1 calc R . .
C7 C 1.1293(6) 0.12500(18) 1.0727(4) 0.0209(10) Uani 1 1 d . . .
H7 H 1.1162 0.1406 1.1599 0.025 Uiso 1 1 calc R . .
C11 C 1.1472(6) 0.21802(18) 0.9428(4) 0.0223(10) Uani 1 1 d . . .
C16 C 1.7066(7) 0.3944(2) 0.9615(5) 0.0326(11) Uani 1 1 d . . .
H16 H 1.8341 0.4111 0.9956 0.039 Uiso 1 1 calc R . .
C18 C 1.5042(6) 0.3116(2) 0.9113(4) 0.0244(10) Uani 1 1 d . . .
H18 H 1.4927 0.2715 0.9131 0.029 Uiso 1 1 calc R . .
C8 C 1.1278(6) 0.06710(19) 1.0393(5) 0.0246(10) Uani 1 1 d . . .
H8 H 1.1125 0.0368 1.0996 0.030 Uiso 1 1 calc R . .
C14 C 1.3579(6) 0.40282(18) 0.8586(4) 0.0228(10) Uani 1 1 d . . .
C13 C 1.3333(6) 0.34476(18) 0.8556(4) 0.0189(9) Uani 1 1 d . . .
C4 C 0.6714(6) 0.0679(2) 0.7435(5) 0.0300(11) Uani 1 1 d . . .
H4 H 0.6772 0.0340 0.6922 0.036 Uiso 1 1 calc R . .
C15 C 1.5427(6) 0.4282(2) 0.9111(4) 0.0272(11) Uani 1 1 d . . .
H15 H 1.5552 0.4682 0.9121 0.033 Uiso 1 1 calc R . .
C12 C 1.1232(6) 0.24285(18) 0.7922(4) 0.0263(10) Uani 1 1 d . . .
H12A H 1.0073 0.2249 0.7212 0.032 Uiso 1 1 calc R . .
H12B H 1.2411 0.2328 0.7637 0.032 Uiso 1 1 calc R . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;

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 C10 2.026(4) . ?
Fe1 C6 2.027(4) . ?
Fe1 C5 2.034(4) . ?
Fe1 C4 2.039(4) . ?
Fe1 C2 2.040(4) . ?
Fe1 C7 2.044(4) . ?
Fe1 C3 2.045(4) . ?
Fe1 C1 2.045(4) . ?
Fe1 C9 2.051(4) . ?
Fe1 C8 2.053(4) . ?
S1 C13 1.764(4) . ?
S1 C12 1.787(5) . ?
Cl1 C14 1.742(4) . ?
C6 C7 1.421(6) . ?
C6 C10 1.435(6) . ?
C6 C11 1.462(6) . ?
O1 C11 1.216(5) . ?
C17 C18 1.369(6) . ?
C17 C16 1.384(6) . ?
C17 H17 0.9500 . ?
C9 C10 1.404(6) . ?
C9 C8 1.421(6) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C3 C2 1.414(6) . ?
C3 C4 1.423(6) . ?
C3 H3 0.9500 . ?
C2 C1 1.421(6) . ?
C2 H2 0.9500 . ?
C1 C5 1.405(6) . ?
C1 H1 0.9500 . ?
C5 C4 1.417(6) . ?
C5 H5 0.9500 . ?
C7 C8 1.404(6) . ?
C7 H7 0.9500 . ?
C11 C12 1.528(5) . ?
C16 C15 1.372(6) . ?
C16 H16 0.9500 . ?
C18 C13 1.407(6) . ?
C18 H18 0.9500 . ?
C8 H8 0.9500 . ?
C14 C13 1.382(6) . ?
C14 C15 1.390(6) . ?
C4 H4 0.9500 . ?
C15 H15 0.9500 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?

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
C10 Fe1 C6 41.47(16) . . ?
C10 Fe1 C5 107.39(19) . . ?
C6 Fe1 C5 122.50(17) . . ?
C10 Fe1 C4 121.54(18) . . ?
C6 Fe1 C4 158.24(18) . . ?
C5 Fe1 C4 40.71(17) . . ?
C10 Fe1 C2 160.46(19) . . ?
C6 Fe1 C2 123.63(19) . . ?
C5 Fe1 C2 68.04(18) . . ?
C4 Fe1 C2 68.27(19) . . ?
C10 Fe1 C7 68.85(17) . . ?
C6 Fe1 C7 40.87(15) . . ?
C5 Fe1 C7 158.77(17) . . ?
C4 Fe1 C7 159.23(17) . . ?
C2 Fe1 C7 108.12(18) . . ?
C10 Fe1 C3 157.40(18) . . ?
C6 Fe1 C3 159.62(18) . . ?
C5 Fe1 C3 68.40(18) . . ?
C4 Fe1 C3 40.79(18) . . ?
C2 Fe1 C3 40.50(18) . . ?
C7 Fe1 C3 123.19(18) . . ?
C10 Fe1 C1 123.60(18) . . ?
C6 Fe1 C1 107.71(17) . . ?
C5 Fe1 C1 40.29(17) . . ?
C4 Fe1 C1 68.34(18) . . ?
C2 Fe1 C1 40.72(18) . . ?
C7 Fe1 C1 123.18(18) . . ?
C3 Fe1 C1 68.46(18) . . ?
C10 Fe1 C9 40.28(16) . . ?
C6 Fe1 C9 68.49(17) . . ?
C5 Fe1 C9 123.51(18) . . ?
C4 Fe1 C9 107.31(18) . . ?
C2 Fe1 C9 158.11(18) . . ?
C7 Fe1 C9 67.97(17) . . ?
C3 Fe1 C9 122.18(19) . . ?
C1 Fe1 C9 159.56(18) . . ?
C10 Fe1 C8 68.31(18) . . ?
C6 Fe1 C8 68.30(16) . . ?
C5 Fe1 C8 159.72(18) . . ?
C4 Fe1 C8 123.28(18) . . ?
C2 Fe1 C8 122.62(18) . . ?
C7 Fe1 C8 40.09(16) . . ?
C3 Fe1 C8 107.51(18) . . ?
C1 Fe1 C8 158.56(18) . . ?
C9 Fe1 C8 40.53(16) . . ?
C13 S1 C12 104.0(2) . . ?
C7 C6 C10 107.3(4) . . ?
C7 C6 C11 124.6(4) . . ?
C10 C6 C11 127.9(4) . . ?
C7 C6 Fe1 70.2(2) . . ?
C10 C6 Fe1 69.2(2) . . ?
C11 C6 Fe1 121.8(3) . . ?
C18 C17 C16 120.4(4) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C10 C9 C8 108.3(4) . . ?
C10 C9 Fe1 68.9(2) . . ?
C8 C9 Fe1 69.8(2) . . ?
C10 C9 H9 125.9 . . ?
C8 C9 H9 125.9 . . ?
Fe1 C9 H9 127.0 . . ?
C9 C10 C6 107.9(4) . . ?
C9 C10 Fe1 70.8(2) . . ?
C6 C10 Fe1 69.3(2) . . ?
C9 C10 H10 126.1 . . ?
C6 C10 H10 126.1 . . ?
Fe1 C10 H10 125.4 . . ?
C2 C3 C4 107.5(4) . . ?
C2 C3 Fe1 69.5(2) . . ?
C4 C3 Fe1 69.4(2) . . ?
C2 C3 H3 126.2 . . ?
C4 C3 H3 126.2 . . ?
Fe1 C3 H3 126.4 . . ?
C3 C2 C1 108.5(4) . . ?
C3 C2 Fe1 70.0(2) . . ?
C1 C2 Fe1 69.9(2) . . ?
C3 C2 H2 125.7 . . ?
C1 C2 H2 125.7 . . ?
Fe1 C2 H2 126.0 . . ?
C5 C1 C2 107.5(4) . . ?
C5 C1 Fe1 69.4(2) . . ?
C2 C1 Fe1 69.4(2) . . ?
C5 C1 H1 126.2 . . ?
C2 C1 H1 126.2 . . ?
Fe1 C1 H1 126.5 . . ?
C1 C5 C4 108.8(4) . . ?
C1 C5 Fe1 70.3(2) . . ?
C4 C5 Fe1 69.8(2) . . ?
C1 C5 H5 125.6 . . ?
C4 C5 H5 125.6 . . ?
Fe1 C5 H5 125.9 . . ?
C8 C7 C6 108.3(4) . . ?
C8 C7 Fe1 70.3(2) . . ?
C6 C7 Fe1 68.9(2) . . ?
C8 C7 H7 125.8 . . ?
C6 C7 H7 125.8 . . ?
Fe1 C7 H7 126.5 . . ?
O1 C11 C6 122.0(4) . . ?
O1 C11 C12 121.7(4) . . ?
C6 C11 C12 116.3(4) . . ?
C15 C16 C17 120.2(4) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C17 C18 C13 121.0(4) . . ?
C17 C18 H18 119.5 . . ?
C13 C18 H18 119.5 . . ?
C7 C8 C9 108.2(4) . . ?
C7 C8 Fe1 69.6(2) . . ?
C9 C8 Fe1 69.7(2) . . ?
C7 C8 H8 125.9 . . ?
C9 C8 H8 125.9 . . ?
Fe1 C8 H8 126.4 . . ?
C13 C14 C15 122.3(4) . . ?
C13 C14 Cl1 119.1(3) . . ?
C15 C14 Cl1 118.6(3) . . ?
C14 C13 C18 117.1(4) . . ?
C14 C13 S1 117.8(3) . . ?
C18 C13 S1 125.1(3) . . ?
C5 C4 C3 107.7(4) . . ?
C5 C4 Fe1 69.5(2) . . ?
C3 C4 Fe1 69.9(2) . . ?
C5 C4 H4 126.2 . . ?
C3 C4 H4 126.2 . . ?
Fe1 C4 H4 126.1 . . ?
C16 C15 C14 119.0(4) . . ?
C16 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
C11 C12 S1 114.9(3) . . ?
C11 C12 H12A 108.5 . . ?
S1 C12 H12A 108.5 . . ?
C11 C12 H12B 108.5 . . ?
S1 C12 H12B 108.5 . . ?
H12A C12 H12B 107.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C10 Fe1 C6 C7 -118.4(4) . . . . ?
C5 Fe1 C6 C7 162.3(3) . . . . ?
C4 Fe1 C6 C7 -163.6(4) . . . . ?
C2 Fe1 C6 C7 78.6(3) . . . . ?
C3 Fe1 C6 C7 44.9(6) . . . . ?
C1 Fe1 C6 C7 120.6(3) . . . . ?
C9 Fe1 C6 C7 -80.8(3) . . . . ?
C8 Fe1 C6 C7 -37.0(2) . . . . ?
C5 Fe1 C6 C10 -79.3(3) . . . . ?
C4 Fe1 C6 C10 -45.2(6) . . . . ?
C2 Fe1 C6 C10 -163.1(3) . . . . ?
C7 Fe1 C6 C10 118.4(4) . . . . ?
C3 Fe1 C6 C10 163.2(5) . . . . ?
C1 Fe1 C6 C10 -121.1(3) . . . . ?
C9 Fe1 C6 C10 37.6(2) . . . . ?
C8 Fe1 C6 C10 81.3(3) . . . . ?
C10 Fe1 C6 C11 122.5(4) . . . . ?
C5 Fe1 C6 C11 43.2(4) . . . . ?
C4 Fe1 C6 C11 77.3(6) . . . . ?
C2 Fe1 C6 C11 -40.6(4) . . . . ?
C7 Fe1 C6 C11 -119.1(4) . . . . ?
C3 Fe1 C6 C11 -74.3(6) . . . . ?
C1 Fe1 C6 C11 1.4(4) . . . . ?
C9 Fe1 C6 C11 160.1(4) . . . . ?
C8 Fe1 C6 C11 -156.2(4) . . . . ?
C6 Fe1 C9 C10 -38.7(2) . . . . ?
C5 Fe1 C9 C10 76.9(3) . . . . ?
C4 Fe1 C9 C10 118.7(3) . . . . ?
C2 Fe1 C9 C10 -166.7(4) . . . . ?
C7 Fe1 C9 C10 -82.8(3) . . . . ?
C3 Fe1 C9 C10 160.9(3) . . . . ?
C1 Fe1 C9 C10 44.4(6) . . . . ?
C8 Fe1 C9 C10 -120.0(4) . . . . ?
C10 Fe1 C9 C8 120.0(4) . . . . ?
C6 Fe1 C9 C8 81.3(3) . . . . ?
C5 Fe1 C9 C8 -163.1(2) . . . . ?
C4 Fe1 C9 C8 -121.3(3) . . . . ?
C2 Fe1 C9 C8 -46.7(6) . . . . ?
C7 Fe1 C9 C8 37.2(2) . . . . ?
C3 Fe1 C9 C8 -79.1(3) . . . . ?
C1 Fe1 C9 C8 164.4(5) . . . . ?
C8 C9 C10 C6 0.8(4) . . . . ?
Fe1 C9 C10 C6 59.7(3) . . . . ?
C8 C9 C10 Fe1 -58.9(3) . . . . ?
C7 C6 C10 C9 -0.5(4) . . . . ?
C11 C6 C10 C9 -175.4(4) . . . . ?
Fe1 C6 C10 C9 -60.6(3) . . . . ?
C7 C6 C10 Fe1 60.2(3) . . . . ?
C11 C6 C10 Fe1 -114.8(4) . . . . ?
C6 Fe1 C10 C9 118.6(4) . . . . ?
C5 Fe1 C10 C9 -121.7(3) . . . . ?
C4 Fe1 C10 C9 -79.4(3) . . . . ?
C2 Fe1 C10 C9 165.1(5) . . . . ?
C7 Fe1 C10 C9 80.5(3) . . . . ?
C3 Fe1 C10 C9 -46.2(6) . . . . ?
C1 Fe1 C10 C9 -163.0(3) . . . . ?
C8 Fe1 C10 C9 37.3(2) . . . . ?
C5 Fe1 C10 C6 119.7(3) . . . . ?
C4 Fe1 C10 C6 162.0(2) . . . . ?
C2 Fe1 C10 C6 46.5(6) . . . . ?
C7 Fe1 C10 C6 -38.1(2) . . . . ?
C3 Fe1 C10 C6 -164.9(4) . . . . ?
C1 Fe1 C10 C6 78.4(3) . . . . ?
C9 Fe1 C10 C6 -118.6(4) . . . . ?
C8 Fe1 C10 C6 -81.3(3) . . . . ?
C10 Fe1 C3 C2 -164.4(4) . . . . ?
C6 Fe1 C3 C2 45.3(6) . . . . ?
C5 Fe1 C3 C2 -81.0(3) . . . . ?
C4 Fe1 C3 C2 -118.9(4) . . . . ?
C7 Fe1 C3 C2 78.8(3) . . . . ?
C1 Fe1 C3 C2 -37.6(3) . . . . ?
C9 Fe1 C3 C2 162.1(3) . . . . ?
C8 Fe1 C3 C2 120.1(3) . . . . ?
C10 Fe1 C3 C4 -45.5(6) . . . . ?
C6 Fe1 C3 C4 164.3(4) . . . . ?
C5 Fe1 C3 C4 37.9(3) . . . . ?
C2 Fe1 C3 C4 118.9(4) . . . . ?
C7 Fe1 C3 C4 -162.2(3) . . . . ?
C1 Fe1 C3 C4 81.4(3) . . . . ?
C9 Fe1 C3 C4 -79.0(3) . . . . ?
C8 Fe1 C3 C4 -121.0(3) . . . . ?
C4 C3 C2 C1 0.2(5) . . . . ?
Fe1 C3 C2 C1 59.4(3) . . . . ?
C4 C3 C2 Fe1 -59.2(3) . . . . ?
C10 Fe1 C2 C3 162.1(5) . . . . ?
C6 Fe1 C2 C3 -162.7(3) . . . . ?
C5 Fe1 C2 C3 82.0(3) . . . . ?
C4 Fe1 C2 C3 38.0(3) . . . . ?
C7 Fe1 C2 C3 -120.2(3) . . . . ?
C1 Fe1 C2 C3 119.6(4) . . . . ?
C9 Fe1 C2 C3 -44.4(6) . . . . ?
C8 Fe1 C2 C3 -78.5(3) . . . . ?
C10 Fe1 C2 C1 42.5(6) . . . . ?
C6 Fe1 C2 C1 77.7(3) . . . . ?
C5 Fe1 C2 C1 -37.6(3) . . . . ?
C4 Fe1 C2 C1 -81.6(3) . . . . ?
C7 Fe1 C2 C1 120.2(3) . . . . ?
C3 Fe1 C2 C1 -119.6(4) . . . . ?
C9 Fe1 C2 C1 -164.0(4) . . . . ?
C8 Fe1 C2 C1 161.9(3) . . . . ?
C3 C2 C1 C5 -0.3(5) . . . . ?
Fe1 C2 C1 C5 59.2(3) . . . . ?
C3 C2 C1 Fe1 -59.5(3) . . . . ?
C10 Fe1 C1 C5 76.8(3) . . . . ?
C6 Fe1 C1 C5 119.7(3) . . . . ?
C4 Fe1 C1 C5 -37.5(3) . . . . ?
C2 Fe1 C1 C5 -119.0(4) . . . . ?
C7 Fe1 C1 C5 162.0(3) . . . . ?
C3 Fe1 C1 C5 -81.6(3) . . . . ?
C9 Fe1 C1 C5 43.9(6) . . . . ?
C8 Fe1 C1 C5 -164.7(4) . . . . ?
C10 Fe1 C1 C2 -164.3(3) . . . . ?
C6 Fe1 C1 C2 -121.3(3) . . . . ?
C5 Fe1 C1 C2 119.0(4) . . . . ?
C4 Fe1 C1 C2 81.4(3) . . . . ?
C7 Fe1 C1 C2 -79.0(3) . . . . ?
C3 Fe1 C1 C2 37.4(3) . . . . ?
C9 Fe1 C1 C2 162.9(5) . . . . ?
C8 Fe1 C1 C2 -45.7(6) . . . . ?
C2 C1 C5 C4 0.2(5) . . . . ?
Fe1 C1 C5 C4 59.4(3) . . . . ?
C2 C1 C5 Fe1 -59.2(3) . . . . ?
C10 Fe1 C5 C1 -121.8(3) . . . . ?
C6 Fe1 C5 C1 -78.8(3) . . . . ?
C4 Fe1 C5 C1 119.7(4) . . . . ?
C2 Fe1 C5 C1 38.0(3) . . . . ?
C7 Fe1 C5 C1 -45.6(6) . . . . ?
C3 Fe1 C5 C1 81.8(3) . . . . ?
C9 Fe1 C5 C1 -163.1(3) . . . . ?
C8 Fe1 C5 C1 163.8(5) . . . . ?
C10 Fe1 C5 C4 118.4(3) . . . . ?
C6 Fe1 C5 C4 161.4(3) . . . . ?
C2 Fe1 C5 C4 -81.7(3) . . . . ?
C7 Fe1 C5 C4 -165.3(4) . . . . ?
C3 Fe1 C5 C4 -38.0(3) . . . . ?
C1 Fe1 C5 C4 -119.7(4) . . . . ?
C9 Fe1 C5 C4 77.2(3) . . . . ?
C8 Fe1 C5 C4 44.1(6) . . . . ?
C10 C6 C7 C8 -0.1(4) . . . . ?
C11 C6 C7 C8 175.1(4) . . . . ?
Fe1 C6 C7 C8 59.5(3) . . . . ?
C10 C6 C7 Fe1 -59.5(3) . . . . ?
C11 C6 C7 Fe1 115.6(4) . . . . ?
C10 Fe1 C7 C8 -81.0(3) . . . . ?
C6 Fe1 C7 C8 -119.7(4) . . . . ?
C5 Fe1 C7 C8 -164.7(4) . . . . ?
C4 Fe1 C7 C8 43.1(6) . . . . ?
C2 Fe1 C7 C8 119.5(3) . . . . ?
C3 Fe1 C7 C8 77.4(3) . . . . ?
C1 Fe1 C7 C8 161.8(3) . . . . ?
C9 Fe1 C7 C8 -37.6(2) . . . . ?
C10 Fe1 C7 C6 38.7(2) . . . . ?
C5 Fe1 C7 C6 -45.0(6) . . . . ?
C4 Fe1 C7 C6 162.8(5) . . . . ?
C2 Fe1 C7 C6 -120.8(3) . . . . ?
C3 Fe1 C7 C6 -162.9(3) . . . . ?
C1 Fe1 C7 C6 -78.5(3) . . . . ?
C9 Fe1 C7 C6 82.1(3) . . . . ?
C8 Fe1 C7 C6 119.7(4) . . . . ?
C7 C6 C11 O1 14.7(6) . . . . ?
C10 C6 C11 O1 -171.1(4) . . . . ?
Fe1 C6 C11 O1 101.5(4) . . . . ?
C7 C6 C11 C12 -164.7(4) . . . . ?
C10 C6 C11 C12 9.4(6) . . . . ?
Fe1 C6 C11 C12 -77.9(4) . . . . ?
C18 C17 C16 C15 1.3(6) . . . . ?
C16 C17 C18 C13 0.2(7) . . . . ?
C6 C7 C8 C9 0.6(4) . . . . ?
Fe1 C7 C8 C9 59.2(3) . . . . ?
C6 C7 C8 Fe1 -58.6(3) . . . . ?
C10 C9 C8 C7 -0.8(4) . . . . ?
Fe1 C9 C8 C7 -59.1(3) . . . . ?
C10 C9 C8 Fe1 58.3(3) . . . . ?
C10 Fe1 C8 C7 82.5(3) . . . . ?
C6 Fe1 C8 C7 37.7(2) . . . . ?
C5 Fe1 C8 C7 164.0(5) . . . . ?
C4 Fe1 C8 C7 -163.2(3) . . . . ?
C2 Fe1 C8 C7 -79.2(3) . . . . ?
C3 Fe1 C8 C7 -121.1(3) . . . . ?
C1 Fe1 C8 C7 -45.5(6) . . . . ?
C9 Fe1 C8 C7 119.5(4) . . . . ?
C10 Fe1 C8 C9 -37.0(2) . . . . ?
C6 Fe1 C8 C9 -81.8(3) . . . . ?
C5 Fe1 C8 C9 44.4(6) . . . . ?
C4 Fe1 C8 C9 77.3(3) . . . . ?
C2 Fe1 C8 C9 161.2(3) . . . . ?
C7 Fe1 C8 C9 -119.5(4) . . . . ?
C3 Fe1 C8 C9 119.4(3) . . . . ?
C1 Fe1 C8 C9 -165.1(4) . . . . ?
C15 C14 C13 C18 1.3(6) . . . . ?
Cl1 C14 C13 C18 -178.2(3) . . . . ?
C15 C14 C13 S1 -177.5(3) . . . . ?
Cl1 C14 C13 S1 3.1(5) . . . . ?
C17 C18 C13 C14 -1.5(6) . . . . ?
C17 C18 C13 S1 177.2(3) . . . . ?
C12 S1 C13 C14 178.8(3) . . . . ?
C12 S1 C13 C18 0.1(4) . . . . ?
C1 C5 C4 C3 0.0(5) . . . . ?
Fe1 C5 C4 C3 59.6(3) . . . . ?
C1 C5 C4 Fe1 -59.7(3) . . . . ?
C2 C3 C4 C5 -0.1(5) . . . . ?
Fe1 C3 C4 C5 -59.4(3) . . . . ?
C2 C3 C4 Fe1 59.3(3) . . . . ?
C10 Fe1 C4 C5 -79.9(3) . . . . ?
C6 Fe1 C4 C5 -46.4(6) . . . . ?
C2 Fe1 C4 C5 81.1(3) . . . . ?
C7 Fe1 C4 C5 165.0(4) . . . . ?
C3 Fe1 C4 C5 118.9(4) . . . . ?
C1 Fe1 C4 C5 37.2(3) . . . . ?
C9 Fe1 C4 C5 -121.6(3) . . . . ?
C8 Fe1 C4 C5 -163.2(3) . . . . ?
C10 Fe1 C4 C3 161.2(3) . . . . ?
C6 Fe1 C4 C3 -165.3(4) . . . . ?
C5 Fe1 C4 C3 -118.9(4) . . . . ?
C2 Fe1 C4 C3 -37.7(3) . . . . ?
C7 Fe1 C4 C3 46.1(6) . . . . ?
C1 Fe1 C4 C3 -81.7(3) . . . . ?
C9 Fe1 C4 C3 119.5(3) . . . . ?
C8 Fe1 C4 C3 77.9(3) . . . . ?
C17 C16 C15 C14 -1.5(6) . . . . ?
C13 C14 C15 C16 0.1(6) . . . . ?
Cl1 C14 C15 C16 179.6(3) . . . . ?
O1 C11 C12 S1 -5.3(6) . . . . ?
C6 C11 C12 S1 174.1(3) . . . . ?
C13 S1 C12 C11 78.9(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        25.74
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         0.636
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.098
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Diethyl ether'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compoundVIII
_database_code_depnum_ccdc_archive 'CCDC 1051170'
_audit_update_record             
;
2015-02-24 deposited with the CCDC.
2015-03-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H15 Fe N O3 S'
_chemical_formula_sum            'C18 H15 Fe N O3 S'
_chemical_formula_weight         381.22

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   6.0532(19)
_cell_length_b                   34.587(8)
_cell_length_c                   7.827(2)
_cell_angle_alpha                90
_cell_angle_beta                 101.767(9)
_cell_angle_gamma                90
_cell_volume                     1604.2(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3333
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      25.33

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_F_000             784
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.086
_shelx_estimated_absorpt_T_min   0.812
_shelx_estimated_absorpt_T_max   0.979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8121
_exptl_absorpt_correction_T_max  0.9786
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11966
_diffrn_reflns_av_unetI/netI     0.1372
_diffrn_reflns_av_R_equivalents  0.0881
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.355
_diffrn_reflns_theta_max         25.334
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5232
_reflns_number_gt                3333
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.965
_reflns_Friedel_fraction_max     0.993
_reflns_Friedel_fraction_full    0.997

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.09(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5232
_refine_ls_number_parameters     432
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1063
_refine_ls_R_factor_gt           0.0514
_refine_ls_wR_factor_ref         0.0900
_refine_ls_wR_factor_gt          0.0760
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_restrained_S_all      0.956
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
O2A O 0.3466(16) 0.9648(3) -0.1292(11) 0.074(3) Uani 1 1 d . . . . .
O3A O 0.1156(16) 1.0044(2) -0.0455(11) 0.076(3) Uani 1 1 d . . . . .
N1A N 0.1874(19) 0.9725(3) -0.0634(13) 0.047(3) Uani 1 1 d . . . . .
O2 O 0.8485(15) 0.3759(2) -0.5292(10) 0.063(2) Uani 1 1 d . . . . .
O3 O 0.5322(14) 0.3570(3) -0.6783(12) 0.090(3) Uani 1 1 d . . . . .
C3 C 0.408(5) 0.6120(5) 0.402(2) 0.103(8) Uani 1 1 d . . . . .
H3 H 0.3778 0.6351 0.4592 0.124 Uiso 1 1 calc R U . . .
C1 C 0.378(4) 0.5592(4) 0.2398(18) 0.075(6) Uani 1 1 d . . . . .
H1 H 0.3171 0.5390 0.1622 0.090 Uiso 1 1 calc R U . . .
C5 C 0.595(3) 0.5630(5) 0.314(2) 0.070(5) Uani 1 1 d . . . . .
H5 H 0.7143 0.5462 0.2986 0.084 Uiso 1 1 calc R U . . .
C4 C 0.615(3) 0.5947(5) 0.4126(17) 0.076(6) Uani 1 1 d . . . . .
H4 H 0.7522 0.6041 0.4808 0.091 Uiso 1 1 calc R U . . .
C2 C 0.252(3) 0.5893(8) 0.293(3) 0.092(7) Uani 1 1 d . . . . .
H2 H 0.0938 0.5933 0.2611 0.110 Uiso 1 1 calc R U . . .
C5A C 0.119(4) 0.7870(6) 0.812(2) 0.031(3) Uani 0.67(3) 1 d . . P A 1
H5A H 0.2408 0.8030 0.7963 0.037 Uiso 0.67(3) 1 calc R U P A 1
C3A C -0.088(3) 0.7385(6) 0.908(2) 0.031(3) Uani 0.67(3) 1 d . . P A 1
H3A H -0.1309 0.7163 0.9651 0.037 Uiso 0.67(3) 1 calc R U P A 1
C1A C -0.122(4) 0.7938(6) 0.733(3) 0.031(3) Uani 0.67(3) 1 d . . P A 1
H1A H -0.1825 0.8142 0.6562 0.037 Uiso 0.67(3) 1 calc R U P A 1
C2A C -0.241(3) 0.7643(7) 0.795(3) 0.031(3) Uani 0.67(3) 1 d . . P A 1
H2A H -0.4006 0.7614 0.7675 0.037 Uiso 0.67(3) 1 calc R U P A 1
C4A C 0.141(4) 0.7522(6) 0.919(3) 0.031(3) Uani 0.67(3) 1 d . . P A 1
H4A H 0.2757 0.7408 0.9818 0.037 Uiso 0.67(3) 1 calc R U P A 1
C3A' C -0.205(6) 0.7459(12) 0.856(4) 0.027(5) Uani 0.33(3) 1 d . . P A 2
H3A' H -0.3259 0.7295 0.8693 0.032 Uiso 0.33(3) 1 calc R U P A 2
C4A' C 0.016(7) 0.7430(10) 0.925(4) 0.027(5) Uani 0.33(3) 1 d . . P A 2
H4A' H 0.0712 0.7225 1.0031 0.032 Uiso 0.33(3) 1 calc R U P A 2
C2A' C -0.208(7) 0.7805(11) 0.758(5) 0.027(5) Uani 0.33(3) 1 d . . P A 2
H2A' H -0.3374 0.7930 0.6920 0.032 Uiso 0.33(3) 1 calc R U P A 2
C5A' C 0.145(7) 0.7671(11) 0.887(5) 0.027(5) Uani 0.33(3) 1 d . . P A 2
H5A' H 0.3046 0.7685 0.9240 0.032 Uiso 0.33(3) 1 calc R U P A 2
C1A' C 0.002(7) 0.7921(10) 0.775(5) 0.027(5) Uani 0.33(3) 1 d . . P A 2
H1A' H 0.0501 0.8140 0.7188 0.032 Uiso 0.33(3) 1 calc R U P A 2
Fe1A Fe -0.0158(3) 0.74065(3) 0.66532(19) 0.0317(4) Uani 1 1 d . . . . .
S1A S -0.3108(5) 0.84203(9) 0.1939(4) 0.0514(8) Uani 1 1 d . . . . .
C6A C -0.0937(19) 0.7382(4) 0.4016(13) 0.035(3) Uani 1 1 d . . . . .
C9A C 0.193(2) 0.7041(4) 0.5687(15) 0.049(4) Uani 1 1 d . . . . .
H9A H 0.3398 0.6965 0.6270 0.059 Uiso 1 1 calc R U . . .
C10A C 0.146(2) 0.7362(4) 0.4608(14) 0.042(3) Uani 1 1 d . . . . .
H10A H 0.2532 0.7536 0.4314 0.051 Uiso 1 1 calc R U . . .
O1A O -0.4395(15) 0.7663(2) 0.2620(10) 0.055(3) Uani 1 1 d . . . . .
C12A C -0.113(2) 0.8035(3) 0.2551(15) 0.040(3) Uani 1 1 d . . . . .
H12C H -0.0407 0.7969 0.1562 0.049 Uiso 1 1 calc R U . . .
H12D H 0.0063 0.8117 0.3548 0.049 Uiso 1 1 calc R U . . .
C8A C -0.004(3) 0.6848(4) 0.5793(15) 0.048(4) Uani 1 1 d . . . . .
H8A H -0.0153 0.6621 0.6452 0.057 Uiso 1 1 calc R U . . .
C16A C 0.066(2) 0.9391(4) -0.0065(14) 0.037(3) Uani 1 1 d . . . . .
C7A C -0.184(2) 0.7048(3) 0.4760(14) 0.042(3) Uani 1 1 d . . . . .
H7A H -0.3390 0.6977 0.4577 0.051 Uiso 1 1 calc R U . . .
C11A C -0.236(2) 0.7686(3) 0.3055(13) 0.034(3) Uani 1 1 d . . . . .
C13A C -0.1478(18) 0.8779(3) 0.1224(12) 0.037(3) Uani 1 1 d . . . . .
C15A C -0.1290(17) 0.9462(3) 0.0567(12) 0.042(3) Uani 1 1 d . . . . .
H15A H -0.1887 0.9716 0.0576 0.050 Uiso 1 1 calc R U . . .
C14A C -0.2317(15) 0.9154(3) 0.1176(11) 0.038(3) Uani 1 1 d . . . . .
H14A H -0.3670 0.9198 0.1585 0.046 Uiso 1 1 calc R U . . .
C17A C 0.1568(17) 0.9028(3) -0.0026(11) 0.031(3) Uani 1 1 d . . . . .
H17A H 0.2931 0.8987 -0.0424 0.037 Uiso 1 1 calc R U . . .
C18A C 0.0489(19) 0.8719(3) 0.0597(12) 0.036(3) Uani 1 1 d . . . . .
H18A H 0.1098 0.8466 0.0595 0.043 Uiso 1 1 calc R U . . .
Fe1 Fe 0.4832(3) 0.61040(4) 0.16323(18) 0.0324(4) Uani 1 1 d . . . . .
S1 S 0.1734(5) 0.51936(8) -0.3903(3) 0.0427(7) Uani 1 1 d . . . . .
C6 C 0.4095(19) 0.6143(4) -0.1018(14) 0.036(3) Uani 1 1 d . . . . .
C9 C 0.709(2) 0.6458(4) 0.0741(17) 0.052(4) Uani 1 1 d . . . . .
H9 H 0.8574 0.6527 0.1324 0.063 Uiso 1 1 calc R U . . .
C10 C 0.650(2) 0.6132(4) -0.0354(13) 0.041(3) Uani 1 1 d . . . . .
H10 H 0.7512 0.5940 -0.0607 0.049 Uiso 1 1 calc R U . . .
O1 O 0.0660(14) 0.5898(2) -0.2519(10) 0.051(2) Uani 1 1 d . . . . .
C7 C 0.325(2) 0.6466(3) -0.0261(13) 0.035(3) Uani 1 1 d . . . . .
H7 H 0.1710 0.6540 -0.0444 0.042 Uiso 1 1 calc R U . . .
N1 N 0.6451(18) 0.3804(3) -0.5834(13) 0.051(3) Uani 1 1 d . . . . .
C12 C 0.384(2) 0.5488(3) -0.2577(13) 0.036(3) Uani 1 1 d . . . . .
H12A H 0.4576 0.5344 -0.1521 0.044 Uiso 1 1 calc R U . . .
H12B H 0.5014 0.5560 -0.3237 0.044 Uiso 1 1 calc R U . . .
C8 C 0.506(2) 0.6664(4) 0.0811(15) 0.044(4) Uani 1 1 d . . . . .
H8 H 0.4944 0.6893 0.1461 0.053 Uiso 1 1 calc R U . . .
C16 C 0.536(2) 0.4150(4) -0.5350(14) 0.037(3) Uani 1 1 d . . . . .
C11 C 0.271(2) 0.5848(3) -0.2065(14) 0.041(3) Uani 1 1 d . . . . .
C18 C 0.5632(18) 0.4745(3) -0.3862(12) 0.038(3) Uani 1 1 d . . . . .
H18 H 0.6520 0.4937 -0.3169 0.046 Uiso 1 1 calc R U . . .
C17 C 0.6632(18) 0.4416(3) -0.4278(12) 0.037(3) Uani 1 1 d . . . . .
H17 H 0.8191 0.4371 -0.3830 0.044 Uiso 1 1 calc R U . . .
C13 C 0.3305(18) 0.4807(3) -0.4443(12) 0.036(3) Uani 1 1 d . . . . .
C15 C 0.3099(17) 0.4198(3) -0.5970(12) 0.045(3) Uani 1 1 d . . . . .
H15 H 0.2251 0.4008 -0.6700 0.054 Uiso 1 1 calc R U . . .
C14 C 0.2071(16) 0.4526(3) -0.5523(11) 0.038(2) Uani 1 1 d . . . . .
H14 H 0.0500 0.4563 -0.5953 0.045 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
O2A N1A 1.211(13) . ?
O3A N1A 1.205(13) . ?
N1A C16A 1.486(15) . ?
O2 N1 1.227(11) . ?
O3 N1 1.211(11) . ?
C3 C4 1.37(2) . ?
C3 C2 1.38(2) . ?
C3 Fe1 2.015(14) . ?
C1 C5 1.329(19) . ?
C1 C2 1.41(2) . ?
C1 Fe1 2.014(13) . ?
C5 C4 1.335(18) . ?
C5 Fe1 2.052(12) . ?
C4 Fe1 2.026(12) . ?
C2 Fe1 2.025(16) . ?
C5A C4A 1.46(2) . ?
C5A C1A 1.48(2) . ?
C5A Fe1A 2.045(18) . ?
C3A C2A 1.45(3) . ?
C3A C4A 1.45(3) . ?
C3A Fe1A 2.036(18) . ?
C1A C2A 1.40(3) . ?
C1A Fe1A 2.054(18) . ?
C2A Fe1A 2.032(19) . ?
C4A Fe1A 2.06(2) . ?
C3A' C4A' 1.34(4) . ?
C3A' C2A' 1.42(5) . ?
C3A' Fe1A 2.07(3) . ?
C4A' C5A' 1.22(5) . ?
C4A' Fe1A 2.01(3) . ?
C2A' C1A' 1.31(5) . ?
C2A' Fe1A 2.03(4) . ?
C5A' C1A' 1.40(5) . ?
C5A' Fe1A 2.03(4) . ?
C1A' Fe1A 1.97(3) . ?
Fe1A C6A 2.023(10) . ?
Fe1A C9A 2.038(13) . ?
Fe1A C7A 2.040(11) . ?
Fe1A C10A 2.045(12) . ?
Fe1A C8A 2.050(13) . ?
S1A C13A 1.747(12) . ?
S1A C12A 1.789(11) . ?
C6A C10A 1.431(15) . ?
C6A C7A 1.451(16) . ?
C6A C11A 1.468(16) . ?
C9A C8A 1.385(18) . ?
C9A C10A 1.387(15) . ?
O1A C11A 1.210(14) . ?
C12A C11A 1.513(16) . ?
C8A C7A 1.400(15) . ?
C16A C17A 1.368(16) . ?
C16A C15A 1.392(15) . ?
C13A C14A 1.390(13) . ?
C13A C18A 1.393(15) . ?
C15A C14A 1.369(12) . ?
C17A C18A 1.391(14) . ?
Fe1 C10 2.022(12) . ?
Fe1 C7 2.025(10) . ?
Fe1 C6 2.035(10) . ?
Fe1 C8 2.056(12) . ?
Fe1 C9 2.061(12) . ?
S1 C13 1.743(11) . ?
S1 C12 1.790(11) . ?
C6 C7 1.410(15) . ?
C6 C10 1.444(14) . ?
C6 C11 1.460(16) . ?
C9 C10 1.417(16) . ?
C9 C8 1.436(18) . ?
O1 C11 1.232(13) . ?
C7 C8 1.412(15) . ?
N1 C16 1.452(16) . ?
C12 C11 1.513(16) . ?
C16 C15 1.369(14) . ?
C16 C17 1.370(14) . ?
C18 C17 1.361(14) . ?
C18 C13 1.405(13) . ?
C13 C14 1.399(12) . ?
C15 C14 1.372(12) . ?

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
O3A N1A O2A 126.0(11) . . ?
O3A N1A C16A 117.7(12) . . ?
O2A N1A C16A 116.2(12) . . ?
C4 C3 C2 106.7(16) . . ?
C4 C3 Fe1 70.5(9) . . ?
C2 C3 Fe1 70.4(10) . . ?
C5 C1 C2 110.2(15) . . ?
C5 C1 Fe1 72.5(8) . . ?
C2 C1 Fe1 70.0(9) . . ?
C1 C5 C4 107.2(15) . . ?
C1 C5 Fe1 69.4(8) . . ?
C4 C5 Fe1 69.8(8) . . ?
C5 C4 C3 110.6(15) . . ?
C5 C4 Fe1 71.9(7) . . ?
C3 C4 Fe1 69.7(8) . . ?
C3 C2 C1 105.2(17) . . ?
C3 C2 Fe1 69.7(10) . . ?
C1 C2 Fe1 69.2(10) . . ?
C4A C5A C1A 109.6(19) . . ?
C4A C5A Fe1A 69.6(11) . . ?
C1A C5A Fe1A 69.1(9) . . ?
C2A C3A C4A 108.6(17) . . ?
C2A C3A Fe1A 69.0(10) . . ?
C4A C3A Fe1A 70.0(10) . . ?
C2A C1A C5A 105.8(18) . . ?
C2A C1A Fe1A 69.2(11) . . ?
C5A C1A Fe1A 68.5(10) . . ?
C1A C2A C3A 110.6(18) . . ?
C1A C2A Fe1A 70.9(11) . . ?
C3A C2A Fe1A 69.3(11) . . ?
C3A C4A C5A 105.3(18) . . ?
C3A C4A Fe1A 68.5(10) . . ?
C5A C4A Fe1A 68.8(10) . . ?
C4A' C3A' C2A' 101(3) . . ?
C4A' C3A' Fe1A 68(2) . . ?
C2A' C3A' Fe1A 68(2) . . ?
C5A' C4A' C3A' 119(4) . . ?
C5A' C4A' Fe1A 73(2) . . ?
C3A' C4A' Fe1A 73.2(19) . . ?
C1A' C2A' C3A' 107(3) . . ?
C1A' C2A' Fe1A 68(2) . . ?
C3A' C2A' Fe1A 71(2) . . ?
C4A' C5A' C1A' 103(4) . . ?
C4A' C5A' Fe1A 71(2) . . ?
C1A' C5A' Fe1A 67(2) . . ?
C2A' C1A' C5A' 110(3) . . ?
C2A' C1A' Fe1A 73(2) . . ?
C5A' C1A' Fe1A 72(2) . . ?
C1A' Fe1A C4A' 62.5(14) . . ?
C1A' Fe1A C6A 117.5(11) . . ?
C4A' Fe1A C6A 172.2(12) . . ?
C1A' Fe1A C5A' 41.0(15) . . ?
C4A' Fe1A C5A' 35.4(13) . . ?
C6A Fe1A C5A' 149.7(12) . . ?
C1A' Fe1A C2A' 38.4(14) . . ?
C4A' Fe1A C2A' 63.6(15) . . ?
C6A Fe1A C2A' 111.2(11) . . ?
C5A' Fe1A C2A' 66.3(15) . . ?
C6A Fe1A C2A 119.2(7) . . ?
C6A Fe1A C3A 154.2(7) . . ?
C2A Fe1A C3A 41.7(8) . . ?
C1A' Fe1A C9A 137.5(13) . . ?
C4A' Fe1A C9A 117.6(11) . . ?
C6A Fe1A C9A 68.2(5) . . ?
C5A' Fe1A C9A 111.8(13) . . ?
C2A' Fe1A C9A 175.4(14) . . ?
C2A Fe1A C9A 164.8(9) . . ?
C3A Fe1A C9A 126.3(7) . . ?
C1A' Fe1A C7A 147.3(13) . . ?
C4A' Fe1A C7A 133.7(12) . . ?
C6A Fe1A C7A 41.8(5) . . ?
C5A' Fe1A C7A 168.2(12) . . ?
C2A' Fe1A C7A 115.8(12) . . ?
C2A Fe1A C7A 108.7(6) . . ?
C3A Fe1A C7A 118.9(7) . . ?
C9A Fe1A C7A 67.0(5) . . ?
C6A Fe1A C5A 126.2(7) . . ?
C2A Fe1A C5A 68.6(8) . . ?
C3A Fe1A C5A 69.0(8) . . ?
C9A Fe1A C5A 119.3(7) . . ?
C7A Fe1A C5A 165.8(7) . . ?
C1A' Fe1A C10A 114.6(11) . . ?
C4A' Fe1A C10A 146.6(12) . . ?
C6A Fe1A C10A 41.2(4) . . ?
C5A' Fe1A C10A 118.7(12) . . ?
C2A' Fe1A C10A 136.9(12) . . ?
C2A Fe1A C10A 154.1(8) . . ?
C3A Fe1A C10A 162.9(7) . . ?
C9A Fe1A C10A 39.7(4) . . ?
C7A Fe1A C10A 68.5(5) . . ?
C5A Fe1A C10A 107.5(7) . . ?
C1A' Fe1A C8A 172.5(12) . . ?
C4A' Fe1A C8A 111.6(11) . . ?
C6A Fe1A C8A 69.0(5) . . ?
C5A' Fe1A C8A 131.6(13) . . ?
C2A' Fe1A C8A 144.8(13) . . ?
C2A Fe1A C8A 127.9(8) . . ?
C3A Fe1A C8A 107.4(7) . . ?
C9A Fe1A C8A 39.6(5) . . ?
C7A Fe1A C8A 40.0(4) . . ?
C5A Fe1A C8A 152.5(7) . . ?
C10A Fe1A C8A 67.5(5) . . ?
C13A S1A C12A 102.9(6) . . ?
C10A C6A C7A 105.8(11) . . ?
C10A C6A C11A 130.7(12) . . ?
C7A C6A C11A 123.1(11) . . ?
C10A C6A Fe1A 70.2(6) . . ?
C7A C6A Fe1A 69.7(6) . . ?
C11A C6A Fe1A 118.9(8) . . ?
C8A C9A C10A 110.4(12) . . ?
C8A C9A Fe1A 70.7(8) . . ?
C10A C9A Fe1A 70.4(7) . . ?
C9A C10A C6A 107.8(12) . . ?
C9A C10A Fe1A 69.9(7) . . ?
C6A C10A Fe1A 68.6(7) . . ?
C11A C12A S1A 108.9(9) . . ?
C9A C8A C7A 107.9(12) . . ?
C9A C8A Fe1A 69.7(8) . . ?
C7A C8A Fe1A 69.6(7) . . ?
C17A C16A C15A 121.4(11) . . ?
C17A C16A N1A 120.0(12) . . ?
C15A C16A N1A 118.4(11) . . ?
C8A C7A C6A 108.1(12) . . ?
C8A C7A Fe1A 70.4(7) . . ?
C6A C7A Fe1A 68.5(6) . . ?
O1A C11A C6A 123.6(11) . . ?
O1A C11A C12A 120.5(11) . . ?
C6A C11A C12A 115.9(11) . . ?
C14A C13A C18A 117.6(10) . . ?
C14A C13A S1A 116.3(9) . . ?
C18A C13A S1A 125.9(9) . . ?
C14A C15A C16A 117.6(10) . . ?
C15A C14A C13A 123.2(10) . . ?
C16A C17A C18A 119.8(11) . . ?
C17A C18A C13A 120.4(11) . . ?
C3 Fe1 C1 66.6(7) . . ?
C3 Fe1 C10 162.9(9) . . ?
C1 Fe1 C10 120.5(7) . . ?
C3 Fe1 C2 39.9(7) . . ?
C1 Fe1 C2 40.7(7) . . ?
C10 Fe1 C2 155.2(9) . . ?
C3 Fe1 C7 120.0(7) . . ?
C1 Fe1 C7 129.2(7) . . ?
C10 Fe1 C7 69.1(5) . . ?
C2 Fe1 C7 108.6(6) . . ?
C3 Fe1 C4 39.8(6) . . ?
C1 Fe1 C4 64.1(6) . . ?
C10 Fe1 C4 126.5(7) . . ?
C2 Fe1 C4 66.1(7) . . ?
C7 Fe1 C4 154.8(7) . . ?
C3 Fe1 C6 154.2(8) . . ?
C1 Fe1 C6 110.1(5) . . ?
C10 Fe1 C6 41.7(4) . . ?
C2 Fe1 C6 120.4(7) . . ?
C7 Fe1 C6 40.6(4) . . ?
C4 Fe1 C6 164.0(7) . . ?
C3 Fe1 C5 66.5(6) . . ?
C1 Fe1 C5 38.2(6) . . ?
C10 Fe1 C5 108.7(6) . . ?
C2 Fe1 C5 66.8(6) . . ?
C7 Fe1 C5 165.0(7) . . ?
C4 Fe1 C5 38.2(5) . . ?
C6 Fe1 C5 128.0(6) . . ?
C3 Fe1 C8 107.8(7) . . ?
C1 Fe1 C8 165.4(8) . . ?
C10 Fe1 C8 68.9(5) . . ?
C2 Fe1 C8 126.3(8) . . ?
C7 Fe1 C8 40.5(4) . . ?
C4 Fe1 C8 121.0(5) . . ?
C6 Fe1 C8 68.5(5) . . ?
C5 Fe1 C8 153.9(6) . . ?
C3 Fe1 C9 126.2(8) . . ?
C1 Fe1 C9 153.4(8) . . ?
C10 Fe1 C9 40.6(5) . . ?
C2 Fe1 C9 163.3(9) . . ?
C7 Fe1 C9 68.4(5) . . ?
C4 Fe1 C9 109.1(6) . . ?
C6 Fe1 C9 68.8(5) . . ?
C5 Fe1 C9 120.3(6) . . ?
C8 Fe1 C9 40.8(5) . . ?
C13 S1 C12 102.6(5) . . ?
C7 C6 C10 107.1(11) . . ?
C7 C6 C11 125.1(11) . . ?
C10 C6 C11 127.3(12) . . ?
C7 C6 Fe1 69.3(6) . . ?
C10 C6 Fe1 68.7(6) . . ?
C11 C6 Fe1 120.5(8) . . ?
C10 C9 C8 107.9(10) . . ?
C10 C9 Fe1 68.2(7) . . ?
C8 C9 Fe1 69.4(7) . . ?
C9 C10 C6 108.0(12) . . ?
C9 C10 Fe1 71.2(7) . . ?
C6 C10 Fe1 69.6(7) . . ?
C6 C7 C8 109.5(11) . . ?
C6 C7 Fe1 70.1(6) . . ?
C8 C7 Fe1 70.9(6) . . ?
O3 N1 O2 122.0(11) . . ?
O3 N1 C16 118.8(10) . . ?
O2 N1 C16 119.3(10) . . ?
C11 C12 S1 108.3(8) . . ?
C7 C8 C9 107.5(11) . . ?
C7 C8 Fe1 68.6(7) . . ?
C9 C8 Fe1 69.8(7) . . ?
C15 C16 C17 122.0(11) . . ?
C15 C16 N1 118.9(10) . . ?
C17 C16 N1 119.1(11) . . ?
O1 C11 C6 119.6(11) . . ?
O1 C11 C12 121.5(11) . . ?
C6 C11 C12 118.9(11) . . ?
C17 C18 C13 121.0(10) . . ?
C18 C17 C16 119.2(10) . . ?
C14 C13 C18 117.9(10) . . ?
C14 C13 S1 115.4(8) . . ?
C18 C13 S1 126.7(8) . . ?
C16 C15 C14 119.0(9) . . ?
C15 C14 C13 120.9(9) . . ?

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
C2 C1 C5 C4 -0.2(17) . . . . ?
Fe1 C1 C5 C4 59.9(10) . . . . ?
C2 C1 C5 Fe1 -60.1(11) . . . . ?
C1 C5 C4 C3 -0.5(17) . . . . ?
Fe1 C5 C4 C3 59.1(11) . . . . ?
C1 C5 C4 Fe1 -59.6(10) . . . . ?
C2 C3 C4 C5 1.0(18) . . . . ?
Fe1 C3 C4 C5 -60.5(11) . . . . ?
C2 C3 C4 Fe1 61.5(11) . . . . ?
C4 C3 C2 C1 -1.1(18) . . . . ?
Fe1 C3 C2 C1 60.5(11) . . . . ?
C4 C3 C2 Fe1 -61.6(11) . . . . ?
C5 C1 C2 C3 0.8(18) . . . . ?
Fe1 C1 C2 C3 -60.8(11) . . . . ?
C5 C1 C2 Fe1 61.6(11) . . . . ?
C4A C5A C1A C2A 1.6(18) . . . . ?
Fe1A C5A C1A C2A 59.4(12) . . . . ?
C4A C5A C1A Fe1A -57.8(12) . . . . ?
C5A C1A C2A C3A -1.0(19) . . . . ?
Fe1A C1A C2A C3A 58.0(13) . . . . ?
C5A C1A C2A Fe1A -59.0(11) . . . . ?
C4A C3A C2A C1A 0(2) . . . . ?
Fe1A C3A C2A C1A -58.9(13) . . . . ?
C4A C3A C2A Fe1A 58.9(12) . . . . ?
C2A C3A C4A C5A 1.0(19) . . . . ?
Fe1A C3A C4A C5A 59.3(12) . . . . ?
C2A C3A C4A Fe1A -58.4(12) . . . . ?
C1A C5A C4A C3A -1.6(18) . . . . ?
Fe1A C5A C4A C3A -59.1(12) . . . . ?
C1A C5A C4A Fe1A 57.5(11) . . . . ?
C2A' C3A' C4A' C5A' -2(5) . . . . ?
Fe1A C3A' C4A' C5A' 59(3) . . . . ?
C2A' C3A' C4A' Fe1A -61(2) . . . . ?
C4A' C3A' C2A' C1A' 3(4) . . . . ?
Fe1A C3A' C2A' C1A' -59(3) . . . . ?
C4A' C3A' C2A' Fe1A 61(2) . . . . ?
C3A' C4A' C5A' C1A' 1(5) . . . . ?
Fe1A C4A' C5A' C1A' 60(3) . . . . ?
C3A' C4A' C5A' Fe1A -59(3) . . . . ?
C3A' C2A' C1A' C5A' -2(4) . . . . ?
Fe1A C2A' C1A' C5A' -63(3) . . . . ?
C3A' C2A' C1A' Fe1A 61(2) . . . . ?
C4A' C5A' C1A' C2A' 1(4) . . . . ?
Fe1A C5A' C1A' C2A' 64(3) . . . . ?
C4A' C5A' C1A' Fe1A -63(3) . . . . ?
C8A C9A C10A C6A 1.2(15) . . . . ?
Fe1A C9A C10A C6A -58.3(9) . . . . ?
C8A C9A C10A Fe1A 59.5(10) . . . . ?
C7A C6A C10A C9A -1.9(13) . . . . ?
C11A C6A C10A C9A 170.6(11) . . . . ?
Fe1A C6A C10A C9A 59.1(9) . . . . ?
C7A C6A C10A Fe1A -61.0(8) . . . . ?
C11A C6A C10A Fe1A 111.6(13) . . . . ?
C13A S1A C12A C11A -175.0(8) . . . . ?
C10A C9A C8A C7A 0.0(16) . . . . ?
Fe1A C9A C8A C7A 59.4(9) . . . . ?
C10A C9A C8A Fe1A -59.4(9) . . . . ?
O3A N1A C16A C17A -171.5(9) . . . . ?
O2A N1A C16A C17A 10.9(14) . . . . ?
O3A N1A C16A C15A 2.9(13) . . . . ?
O2A N1A C16A C15A -174.8(9) . . . . ?
C9A C8A C7A C6A -1.2(15) . . . . ?
Fe1A C8A C7A C6A 58.2(8) . . . . ?
C9A C8A C7A Fe1A -59.4(9) . . . . ?
C10A C6A C7A C8A 1.9(14) . . . . ?
C11A C6A C7A C8A -171.3(10) . . . . ?
Fe1A C6A C7A C8A -59.4(9) . . . . ?
C10A C6A C7A Fe1A 61.3(8) . . . . ?
C11A C6A C7A Fe1A -111.9(11) . . . . ?
C10A C6A C11A O1A 179.3(12) . . . . ?
C7A C6A C11A O1A -9.3(18) . . . . ?
Fe1A C6A C11A O1A -92.7(13) . . . . ?
C10A C6A C11A C12A 1.8(18) . . . . ?
C7A C6A C11A C12A 173.2(10) . . . . ?
Fe1A C6A C11A C12A 89.8(12) . . . . ?
S1A C12A C11A O1A 17.8(14) . . . . ?
S1A C12A C11A C6A -164.7(8) . . . . ?
C12A S1A C13A C14A -160.4(7) . . . . ?
C12A S1A C13A C18A 24.0(10) . . . . ?
C17A C16A C15A C14A -2.2(14) . . . . ?
N1A C16A C15A C14A -176.5(8) . . . . ?
C16A C15A C14A C13A 1.5(13) . . . . ?
C18A C13A C14A C15A -0.8(13) . . . . ?
S1A C13A C14A C15A -176.8(7) . . . . ?
C15A C16A C17A C18A 2.3(14) . . . . ?
N1A C16A C17A C18A 176.5(9) . . . . ?
C16A C17A C18A C13A -1.7(14) . . . . ?
C14A C13A C18A C17A 0.9(13) . . . . ?
S1A C13A C18A C17A 176.4(7) . . . . ?
C8 C9 C10 C6 1.9(14) . . . . ?
Fe1 C9 C10 C6 60.2(8) . . . . ?
C8 C9 C10 Fe1 -58.2(9) . . . . ?
C7 C6 C10 C9 -2.3(13) . . . . ?
C11 C6 C10 C9 -173.9(11) . . . . ?
Fe1 C6 C10 C9 -61.1(8) . . . . ?
C7 C6 C10 Fe1 58.9(8) . . . . ?
C11 C6 C10 Fe1 -112.8(12) . . . . ?
C10 C6 C7 C8 1.7(14) . . . . ?
C11 C6 C7 C8 173.6(10) . . . . ?
Fe1 C6 C7 C8 60.2(8) . . . . ?
C10 C6 C7 Fe1 -58.5(8) . . . . ?
C11 C6 C7 Fe1 113.4(11) . . . . ?
C13 S1 C12 C11 177.9(8) . . . . ?
C6 C7 C8 C9 -0.6(14) . . . . ?
Fe1 C7 C8 C9 59.1(9) . . . . ?
C6 C7 C8 Fe1 -59.7(8) . . . . ?
C10 C9 C8 C7 -0.9(14) . . . . ?
Fe1 C9 C8 C7 -58.4(9) . . . . ?
C10 C9 C8 Fe1 57.5(8) . . . . ?
O3 N1 C16 C15 0.5(17) . . . . ?
O2 N1 C16 C15 179.5(11) . . . . ?
O3 N1 C16 C17 -179.9(11) . . . . ?
O2 N1 C16 C17 -0.9(17) . . . . ?
C7 C6 C11 O1 9.0(18) . . . . ?
C10 C6 C11 O1 179.2(11) . . . . ?
Fe1 C6 C11 O1 93.9(12) . . . . ?
C7 C6 C11 C12 -171.5(11) . . . . ?
C10 C6 C11 C12 -1.2(18) . . . . ?
Fe1 C6 C11 C12 -86.5(13) . . . . ?
S1 C12 C11 O1 1.5(15) . . . . ?
S1 C12 C11 C6 -178.1(8) . . . . ?
C13 C18 C17 C16 3.3(17) . . . . ?
C15 C16 C17 C18 -2.3(17) . . . . ?
N1 C16 C17 C18 178.1(10) . . . . ?
C17 C18 C13 C14 -2.7(15) . . . . ?
C17 C18 C13 S1 175.1(8) . . . . ?
C12 S1 C13 C14 -179.0(8) . . . . ?
C12 S1 C13 C18 3.1(11) . . . . ?
C17 C16 C15 C14 0.8(17) . . . . ?
N1 C16 C15 C14 -179.6(10) . . . . ?
C16 C15 C14 C13 -0.3(15) . . . . ?
C18 C13 C14 C15 1.3(14) . . . . ?
S1 C13 C14 C15 -176.8(8) . . . . ?

_refine_diff_density_max         0.323
_refine_diff_density_min         -0.594
_refine_diff_density_rms         0.082

