#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:27:31 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179791 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/87/7008746.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7008746
loop_
_publ_author_name
'Aguado, Javier E.'
'Canales, Silvia'
'Gimeno, M Concepción'
'Jones, Peter G.'
'Laguna, Antonio'
'Villacampa, M. Dolores'
_publ_section_title
;
 Group 11 complexes with unsymmetrical P,S and P,Se disubstituted
 ferrocene ligands.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3005
_journal_page_last               3015
_journal_paper_doi               10.1039/b507058a
_journal_year                    2005
_chemical_formula_sum            'C37 H30 Au F5 Fe P S'
_chemical_formula_weight         885.46
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 132.70(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   31.212(6)
_cell_length_b                   12.970(3)
_cell_length_c                   22.518(5)
_cell_measurement_reflns_used    54
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      9
_cell_volume                     6699(4)
_computing_cell_refinement       Dif4
_computing_data_collection       Dif4
_computing_data_reduction        REdu4
_computing_molecular_graphics    'Siemens xp'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Siemens Stoe AED-2'
_diffrn_measurement_method       Omega/theta
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0418
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       2
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            7063
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         3.63
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.972
_exptl_absorpt_correction_T_max  0.767
_exptl_absorpt_correction_T_min  0.694
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.756
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3464
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.23
_refine_diff_density_max         1.012
_refine_diff_density_min         -1.201
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     413
_refine_ls_number_reflns         5916
_refine_ls_number_restraints     85
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0345
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0433P)²+8.3826P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0728
_refine_ls_wR_factor_ref         0.0826
_reflns_number_gt                3999
_reflns_number_total             5916
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b507058a.txt
_cod_data_source_block           lola28(complex4)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Psi-scan' changed to
'psi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        6699(3)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7008746
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'
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
Au Au 0.089576(9) 0.24982(2) 0.272384(12) 0.02685(8) Uani 1 1 d . . .
Fe Fe 0.15816(4) 0.20120(7) 0.16335(5) 0.0314(2) Uani 1 1 d . . .
P P 0.05168(6) 0.14853(12) 0.16417(9) 0.0264(3) Uani 1 1 d . . .
S S 0.25880(7) 0.07750(15) 0.17560(11) 0.0432(4) Uani 1 1 d . . .
C1 C 0.0749(2) 0.1806(4) 0.1119(3) 0.0270(13) Uani 1 1 d U . .
C2 C 0.0824(3) 0.2812(5) 0.0961(4) 0.0359(16) Uani 1 1 d U . .
H2 H 0.0763 0.3421 0.1112 0.043 Uiso 1 1 calc R . .
C3 C 0.1004(3) 0.2738(5) 0.0542(4) 0.0464(19) Uani 1 1 d U . .
H3 H 0.1083 0.3289 0.0363 0.056 Uiso 1 1 calc R . .
C4 C 0.1047(3) 0.1688(6) 0.0434(4) 0.0416(16) Uani 1 1 d U . .
H4 H 0.1163 0.1423 0.0178 0.050 Uiso 1 1 calc R . .
C5 C 0.0886(2) 0.1109(5) 0.0783(3) 0.0329(14) Uani 1 1 d U . .
H5 H 0.0870 0.0393 0.0791 0.039 Uiso 1 1 calc R . .
C6 C 0.2227(3) 0.1107(6) 0.2594(4) 0.0422(16) Uani 1 1 d U . .
H6 H 0.2198 0.0413 0.2664 0.051 Uiso 1 1 calc R . .
C7 C 0.2115(3) 0.1954(7) 0.2866(4) 0.0513(18) Uani 1 1 d U . .
H7 H 0.1999 0.1910 0.3152 0.062 Uiso 1 1 calc R . .
C8 C 0.2205(3) 0.2859(6) 0.2641(5) 0.055(2) Uani 1 1 d U . .
H8 H 0.2160 0.3520 0.2752 0.066 Uiso 1 1 calc R . .
C9 C 0.2381(3) 0.2615(5) 0.2208(4) 0.0464(17) Uani 1 1 d U . .
H9 H 0.2467 0.3075 0.1985 0.056 Uiso 1 1 calc R . .
C10 C 0.2392(2) 0.1521(5) 0.2194(4) 0.0314(14) Uani 1 1 d U . .
C11 C 0.1275(2) 0.3367(4) 0.3739(3) 0.0258(13) Uani 1 1 d DU . .
C12 C 0.1865(3) 0.3563(4) 0.4302(3) 0.0320(14) Uani 1 1 d DU . .
C13 C 0.2135(3) 0.4143(5) 0.4979(3) 0.0331(15) Uani 1 1 d DU . .
C14 C 0.1812(3) 0.4567(5) 0.5121(4) 0.0360(15) Uani 1 1 d DU . .
C15 C 0.1226(3) 0.4401(5) 0.4583(4) 0.0381(16) Uani 1 1 d DU . .
C16 C 0.0974(2) 0.3812(5) 0.3909(4) 0.0333(15) Uani 1 1 d DU . .
F1 F 0.22093(15) 0.3169(4) 0.4191(2) 0.0542(12) Uani 1 1 d D . .
F2 F 0.27132(15) 0.4323(4) 0.5504(2) 0.0589(13) Uani 1 1 d D . .
F3 F 0.20675(16) 0.5170(3) 0.5778(2) 0.0527(11) Uani 1 1 d D . .
F4 F 0.09098(18) 0.4820(4) 0.4731(3) 0.0662(13) Uani 1 1 d D . .
F5 F 0.03907(15) 0.3685(3) 0.3401(2) 0.0551(12) Uani 1 1 d D . .
C21 C 0.3353(3) 0.0626(4) 0.2581(4) 0.0337(14) Uani 1 1 d DU . .
C22 C 0.3664(3) 0.0272(5) 0.2403(5) 0.0496(19) Uani 1 1 d DU . .
H22 H 0.3472 0.0095 0.1873 0.060 Uiso 1 1 calc R . .
C23 C 0.4267(3) 0.0170(6) 0.3006(6) 0.060(2) Uani 1 1 d DU . .
H23 H 0.4478 -0.0076 0.2882 0.072 Uiso 1 1 calc R . .
C24 C 0.4549(3) 0.0441(5) 0.3795(6) 0.055(2) Uani 1 1 d DU . .
H24 H 0.4953 0.0394 0.4201 0.066 Uiso 1 1 calc R . .
C25 C 0.4235(3) 0.0770(5) 0.3967(5) 0.0478(17) Uani 1 1 d DU . .
H25 H 0.4426 0.0938 0.4497 0.057 Uiso 1 1 calc R . .
C26 C 0.3633(3) 0.0865(5) 0.3370(4) 0.0399(16) Uani 1 1 d DU . .
H26 H 0.3422 0.1087 0.3500 0.048 Uiso 1 1 calc R . .
C31 C -0.0272(2) 0.1447(5) 0.0868(3) 0.0294(13) Uani 1 1 d DU . .
C32 C -0.0574(3) 0.1128(6) 0.1084(4) 0.0506(19) Uani 1 1 d DU . .
H32 H -0.0371 0.0947 0.1617 0.061 Uiso 1 1 calc R . .
C33 C -0.1176(3) 0.1078(6) 0.0511(5) 0.060(2) Uani 1 1 d DU . .
H33 H -0.1377 0.0856 0.0658 0.072 Uiso 1 1 calc R . .
C34 C -0.1476(3) 0.1354(6) -0.0268(4) 0.0480(18) Uani 1 1 d DU . .
H34 H -0.1881 0.1322 -0.0650 0.058 Uiso 1 1 calc R . .
C35 C -0.1186(3) 0.1676(6) -0.0489(4) 0.0486(18) Uani 1 1 d DU . .
H35 H -0.1393 0.1861 -0.1022 0.058 Uiso 1 1 calc R . .
C36 C -0.0578(3) 0.1727(5) 0.0086(4) 0.0386(16) Uani 1 1 d DU . .
H36 H -0.0381 0.1954 -0.0065 0.046 Uiso 1 1 calc R . .
C41 C 0.0723(2) 0.0142(5) 0.1914(3) 0.0276(13) Uani 1 1 d DU . .
C42 C 0.0392(3) -0.0640(5) 0.1363(4) 0.0391(16) Uani 1 1 d DU . .
H42 H 0.0041 -0.0489 0.0847 0.047 Uiso 1 1 calc R . .
C43 C 0.0580(4) -0.1643(6) 0.1574(5) 0.054(2) Uani 1 1 d DU . .
H43 H 0.0357 -0.2170 0.1201 0.065 Uiso 1 1 calc R . .
C44 C 0.1096(4) -0.1866(6) 0.2335(5) 0.061(2) Uani 1 1 d DU . .
H44 H 0.1220 -0.2548 0.2477 0.073 Uiso 1 1 calc R . .
C45 C 0.1429(3) -0.1111(6) 0.2879(5) 0.065(2) Uani 1 1 d DU . .
H45 H 0.1783 -0.1271 0.3391 0.078 Uiso 1 1 calc R . .
C46 C 0.1244(3) -0.0102(5) 0.2679(4) 0.0469(19) Uani 1 1 d DU . .
H46 H 0.1471 0.0417 0.3059 0.056 Uiso 1 1 calc R . .
C100 C 0.2195(6) 0.6970(11) 0.4653(8) 0.043(3) Uiso 0.50 1 d PU . .
C101 C 0.1752(10) 0.2666(15) 0.9583(13) 0.088(6) Uiso 0.50 1 d PU . .
C102 C 0.5482(9) 0.1807(16) 0.3321(13) 0.085(6) Uiso 0.50 1 d PU . .
C103 C 0.5000 0.170(7) 0.2500 0.22(4) Uiso 0.50 2 d SPU . .
C104 C 0.5000 0.219(7) 0.2500 0.20(4) Uiso 0.50 2 d SPU . .
C105 C 0.4651(14) 0.343(3) 0.1995(19) 0.175(13) Uiso 0.50 1 d PU . .
C106 C 0.2500 0.7500 0.5000 0.107(11) Uiso 0.50 2 d SPU . .
C107 C 0.1141(14) 0.295(2) 0.8896(18) 0.136(10) Uiso 0.50 1 d PU . .
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C11 Au P 177.13(17) . . y
C10 Fe C1 153.7(3) . . ?
C10 Fe C2 164.2(3) . . ?
C1 Fe C2 40.9(2) . . ?
C10 Fe C5 119.6(3) . . ?
C1 Fe C5 41.0(2) . . ?
C2 Fe C5 68.3(3) . . ?
C10 Fe C9 41.1(2) . . ?
C1 Fe C9 164.1(3) . . ?
C2 Fe C9 125.8(3) . . ?
C5 Fe C9 152.8(3) . . ?
C10 Fe C4 108.5(3) . . ?
C1 Fe C4 68.5(3) . . ?
C2 Fe C4 67.9(3) . . ?
C5 Fe C4 40.4(2) . . ?
C9 Fe C4 118.1(3) . . ?
C10 Fe C8 68.1(3) . . ?
C1 Fe C8 126.5(3) . . ?
C2 Fe C8 107.8(3) . . ?
C5 Fe C8 164.8(3) . . ?
C9 Fe C8 41.5(3) . . ?
C4 Fe C8 153.3(4) . . ?
C10 Fe C3 127.4(3) . . ?
C1 Fe C3 68.2(3) . . ?
C2 Fe C3 40.0(3) . . ?
C5 Fe C3 67.9(3) . . ?
C9 Fe C3 106.8(3) . . ?
C4 Fe C3 40.3(3) . . ?
C8 Fe C3 119.3(3) . . ?
C10 Fe C6 40.6(2) . . ?
C1 Fe C6 119.4(3) . . ?
C2 Fe C6 153.5(3) . . ?
C5 Fe C6 108.8(3) . . ?
C9 Fe C6 69.2(3) . . ?
C4 Fe C6 128.0(3) . . ?
C8 Fe C6 67.7(3) . . ?
C3 Fe C6 165.4(3) . . ?
C10 Fe C7 67.6(3) . . ?
C1 Fe C7 108.6(3) . . ?
C2 Fe C7 119.7(3) . . ?
C5 Fe C7 128.5(3) . . ?
C9 Fe C7 68.5(3) . . ?
C4 Fe C7 165.9(3) . . ?
C8 Fe C7 39.4(3) . . ?
C3 Fe C7 152.8(3) . . ?
C6 Fe C7 40.3(3) . . ?
C1 P C31 105.3(3) . . y
C1 P C41 103.6(3) . . y
C31 P C41 103.7(3) . . y
C1 P Au 114.84(19) . . y
C31 P Au 115.33(19) . . y
C41 P Au 112.7(2) . . y
C10 S C21 101.8(3) . . y
C2 C1 C5 107.1(5) . . ?
C2 C1 P 125.9(5) . . ?
C5 C1 P 127.0(5) . . ?
C2 C1 Fe 69.8(3) . . ?
C5 C1 Fe 69.8(3) . . ?
P C1 Fe 126.0(3) . . ?
C3 C2 C1 108.7(6) . . ?
C3 C2 Fe 70.6(4) . . ?
C1 C2 Fe 69.4(3) . . ?
C2 C3 C4 108.2(6) . . ?
C2 C3 Fe 69.3(4) . . ?
C4 C3 Fe 69.6(4) . . ?
C5 C4 C3 108.1(6) . . ?
C5 C4 Fe 69.6(4) . . ?
C3 C4 Fe 70.1(4) . . ?
C4 C5 C1 108.0(6) . . ?
C4 C5 Fe 70.0(4) . . ?
C1 C5 Fe 69.2(3) . . ?
C10 C6 C7 106.5(7) . . ?
C10 C6 Fe 68.4(4) . . ?
C7 C6 Fe 70.0(4) . . ?
C8 C7 C6 109.3(7) . . ?
C8 C7 Fe 69.7(4) . . ?
C6 C7 Fe 69.8(4) . . ?
C7 C8 C9 109.1(6) . . ?
C7 C8 Fe 70.9(4) . . ?
C9 C8 Fe 69.0(4) . . ?
C10 C9 C8 105.1(7) . . ?
C10 C9 Fe 68.9(3) . . ?
C8 C9 Fe 69.5(4) . . ?
C6 C10 C9 109.9(6) . . ?
C6 C10 S 124.3(5) . . ?
C9 C10 S 125.8(5) . . ?
C6 C10 Fe 71.0(4) . . ?
C9 C10 Fe 70.1(4) . . ?
S C10 Fe 126.0(3) . . ?
C16 C11 C12 114.2(5) . . ?
C16 C11 Au 124.0(4) . . ?
C12 C11 Au 121.8(4) . . ?
F1 C12 C13 116.5(5) . . ?
F1 C12 C11 119.5(5) . . ?
C13 C12 C11 124.0(6) . . ?
F2 C13 C14 119.2(5) . . ?
F2 C13 C12 121.5(5) . . ?
C14 C13 C12 119.3(6) . . ?
F3 C14 C13 120.6(6) . . ?
F3 C14 C15 120.0(6) . . ?
C13 C14 C15 119.4(6) . . ?
F4 C15 C14 119.0(6) . . ?
F4 C15 C16 121.9(6) . . ?
C14 C15 C16 119.1(6) . . ?
F5 C16 C11 120.0(5) . . ?
F5 C16 C15 115.9(5) . . ?
C11 C16 C15 124.1(6) . . ?
C22 C21 C26 120.0(6) . . ?
C22 C21 S 116.7(6) . . ?
C26 C21 S 123.2(5) . . ?
C21 C22 C23 120.6(8) . . ?
C24 C23 C22 119.2(7) . . ?
C25 C24 C23 119.7(7) . . ?
C24 C25 C26 121.5(8) . . ?
C21 C26 C25 119.0(6) . . ?
C36 C31 C32 119.0(6) . . ?
C36 C31 P 122.7(5) . . ?
C32 C31 P 118.3(5) . . ?
C33 C32 C31 120.3(7) . . ?
C34 C33 C32 120.0(7) . . ?
C35 C34 C33 120.4(6) . . ?
C34 C35 C36 119.9(7) . . ?
C31 C36 C35 120.4(6) . . ?
C42 C41 C46 118.8(6) . . ?
C42 C41 P 121.8(5) . . ?
C46 C41 P 119.2(5) . . ?
C43 C42 C41 120.2(7) . . ?
C44 C43 C42 119.9(7) . . ?
C45 C44 C43 120.8(7) . . ?
C44 C45 C46 120.0(7) . . ?
C45 C46 C41 120.2(7) . . ?
C106 C100 C101 101.9(15) . 6_565 ?
C106 C100 C100 0.0(10) . 7_566 ?
C101 C100 C100 101.9(15) 6_565 7_566 ?
C100 C101 C107 122(2) 6_566 . ?
C100 C101 C106 31.6(8) 6_566 4_546 ?
C107 C101 C106 148.7(19) . 4_546 ?
C103 C102 C104 26(5) . . ?
C103 C102 C107 140(2) . 8 ?
C104 C102 C107 129(3) . 8 ?
C104 C103 C102 84(4) . 2_655 ?
C104 C103 C102 84(4) . . ?
C102 C103 C102 168(8) 2_655 . ?
C103 C104 C102 70(4) . 2_655 ?
C103 C104 C102 70(4) . . ?
C102 C104 C102 140(7) 2_655 . ?
C103 C104 C105 150.9(18) . 2_655 ?
C102 C104 C105 139(5) 2_655 2_655 ?
C102 C104 C105 81(2) . 2_655 ?
C103 C104 C105 150.9(18) . . ?
C102 C104 C105 81(2) 2_655 . ?
C102 C104 C105 139(5) . . ?
C105 C104 C105 58(4) 2_655 . ?
C105 C105 C104 60.9(18) 2_655 . ?
C100 C106 C100 180(2) 7_566 . ?
C100 C106 C101 46.4(10) 7_566 4_556 ?
C100 C106 C101 133.6(10) . 4_556 ?
C100 C106 C101 133.6(10) 7_566 6_565 ?
C100 C106 C101 46.4(10) . 6_565 ?
C101 C106 C101 180.000(3) 4_556 6_565 ?
C101 C107 C102 166(3) . 8_456 ?
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
Au C11 2.056(6) . y
Au P 2.2701(16) . y
Fe C10 2.016(6) . ?
Fe C1 2.020(6) . ?
Fe C2 2.026(6) . ?
Fe C5 2.029(6) . ?
Fe C9 2.032(6) . ?
Fe C4 2.035(6) . ?
Fe C8 2.038(7) . ?
Fe C3 2.042(7) . ?
Fe C6 2.050(7) . ?
Fe C7 2.053(7) . ?
P C1 1.800(6) . y
P C31 1.811(6) . y
P C41 1.814(6) . y
S C10 1.761(6) . y
S C21 1.782(6) . y
C1 C2 1.412(9) . ?
C1 C5 1.418(8) . ?
C2 C3 1.393(10) . ?
C3 C4 1.406(10) . ?
C4 C5 1.404(9) . ?
C6 C10 1.412(9) . ?
C6 C7 1.412(10) . ?
C7 C8 1.380(12) . ?
C8 C9 1.441(11) . ?
C9 C10 1.420(8) . ?
C11 C16 1.360(8) . ?
C11 C12 1.377(8) . ?
C12 F1 1.358(6) . ?
C12 C13 1.363(8) . ?
C13 F2 1.347(7) . ?
C13 C14 1.362(8) . ?
C14 F3 1.357(7) . ?
C14 C15 1.362(9) . ?
C15 F4 1.350(7) . ?
C15 C16 1.374(9) . ?
C16 F5 1.351(6) . ?
C21 C22 1.356(9) . ?
C21 C26 1.383(9) . ?
C22 C23 1.392(10) . ?
C23 C24 1.391(11) . ?
C24 C25 1.343(10) . ?
C25 C26 1.388(9) . ?
C31 C36 1.365(8) . ?
C31 C32 1.385(9) . ?
C32 C33 1.383(9) . ?
C33 C34 1.361(10) . ?
C34 C35 1.360(10) . ?
C35 C36 1.396(8) . ?
C41 C42 1.377(8) . ?
C41 C46 1.384(8) . ?
C42 C43 1.372(10) . ?
C43 C44 1.367(11) . ?
C44 C45 1.347(11) . ?
C45 C46 1.376(10) . ?
C100 C106 0.989(14) . ?
C100 C101 1.37(2) 6_565 ?
C100 C100 1.98(3) 7_566 ?
C101 C100 1.37(2) 6_566 ?
C101 C107 1.47(3) . ?
C101 C106 1.85(2) 4_546 ?
C102 C103 1.39(2) . ?
C102 C104 1.47(4) . ?
C102 C107 1.55(3) 8 ?
C103 C104 0.64(13) . ?
C103 C102 1.39(2) 2_655 ?
C104 C102 1.47(4) 2_655 ?
C104 C105 1.84(7) 2_655 ?
C104 C105 1.84(7) . ?
C105 C105 1.79(6) 2_655 ?
C106 C100 0.989(14) 7_566 ?
C106 C101 1.85(2) 4_556 ?
C106 C101 1.85(2) 6_565 ?
C107 C102 1.55(3) 8_456 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C24 H24 F4 0.93 2.46 3.315(8) 152.2 3_545
C46 H46 F2 0.93 2.43 3.208(8) 141.5 7_556
