#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/79/7007979.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_7007979
loop_
_publ_author_name
'Britovsek, George J. P.'
'England, Jason'
'Spitzmesser, Stefan K.'
'White, Andrew J. P.'
'Williams, David J.'
_publ_section_title
;
 Synthesis of iron(II), manganese(II) cobalt(II) and ruthenium(II)
 complexes containing tridentate nitrogen ligands and their application
 in the catalytic oxidation of alkanes.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              945
_journal_page_last               955
_journal_paper_doi               10.1039/b414813d
_journal_year                    2005
_chemical_formula_moiety         '[Fe(1)(OTf)(CH3CN)](SbF6)'
_chemical_formula_sum            'C38 H50 Cl4 F9 Fe N4 O3 S Sb'
_chemical_formula_weight         1133.28
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 116.516(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.4010(10)
_cell_length_b                   12.6433(6)
_cell_length_c                   21.1155(15)
_cell_measurement_reflns_used    44
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      22.48
_cell_measurement_theta_min      11.13
_cell_volume                     4873.5(5)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_av_sigmaI/netI    0.0474
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7437
_diffrn_reflns_theta_max         60.00
_diffrn_reflns_theta_min         2.42
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    9.846
_exptl_absorpt_correction_T_max  0.6825
_exptl_absorpt_correction_T_min  0.2468
_exptl_absorpt_correction_type   Ellipsoidal
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_description       needles
_exptl_crystal_F_000             2288
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.913
_refine_diff_density_min         -1.024
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       0.00037(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.013
_refine_ls_goodness_of_fit_obs   1.056
_refine_ls_matrix_type           full
_refine_ls_number_parameters     596
_refine_ls_number_reflns         6839
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.042
_refine_ls_restrained_S_obs      1.066
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_obs          0.0589
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0971P)²+9.8667P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1660
_refine_ls_wR_factor_obs         0.1495
_reflns_number_observed          5706
_reflns_number_total             7207
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b414813d.txt
_cod_data_source_block           '[Fe(1)(OTf)(CH3CN)](SbF6)'
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0971P)^2^+9.8667P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0971P)^2^+9.8667P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C38 H50 N4 O3 F9 S Cl4 Fe Sb'
_cod_database_code               7007979
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'
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Fe Fe 0.73071(4) 0.25441(6) 0.96258(4) 0.0195(2) Uani 1 d . .
N1 N 0.7716(2) 0.2400(3) 1.0719(2) 0.0218(9) Uani 1 d . .
C2 C 0.8332(3) 0.1859(4) 1.1087(3) 0.0219(11) Uani 1 d . .
C3 C 0.8666(3) 0.1861(5) 1.1823(3) 0.0290(12) Uani 1 d . .
H3A H 0.9104(3) 0.1473(5) 1.2083(3) 0.035 Uiso 1 calc R .
C4 C 0.8349(3) 0.2440(5) 1.2165(3) 0.0330(13) Uani 1 d . .
H4A H 0.8571(3) 0.2455(5) 1.2668(3) 0.040 Uiso 1 calc R .
C5 C 0.7704(3) 0.3002(5) 1.1782(3) 0.0299(12) Uani 1 d . .
H5A H 0.7481(3) 0.3401(5) 1.2015(3) 0.036 Uiso 1 calc R .
C6 C 0.7397(3) 0.2958(4) 1.1045(3) 0.0239(11) Uani 1 d . .
C7 C 0.8601(3) 0.1290(4) 1.0630(3) 0.0226(11) Uani 1 d . .
N7 N 0.8221(2) 0.1439(3) 0.9965(2) 0.0226(9) Uani 1 d . .
C8 C 0.9257(3) 0.0594(5) 1.0977(3) 0.0327(13) Uani 1 d . .
H8A H 0.9164(3) 0.0054(5) 1.1260(3) 0.049 Uiso 1 d R .
H8B H 0.9681(3) 0.1023(5) 1.1286(3) 0.049 Uiso 1 d R .
H8C H 0.9359(3) 0.0251(5) 1.0615(3) 0.049 Uiso 1 d R .
C9 C 0.6688(3) 0.3443(4) 1.0557(3) 0.0252(11) Uani 1 d . .
N9 N 0.6503(2) 0.3298(3) 0.9891(2) 0.0222(9) Uani 1 d . .
C10 C 0.6246(3) 0.4008(5) 1.0850(3) 0.0353(14) Uani 1 d . .
H10A H 0.6481(3) 0.4683(5) 1.1055(3) 0.053 Uiso 1 d R .
H10B H 0.6210(3) 0.3573(5) 1.1217(3) 0.053 Uiso 1 d R .
H10C H 0.5754(3) 0.4142(5) 1.0470(3) 0.053 Uiso 1 d R .
C11 C 0.8398(3) 0.0919(4) 0.9449(3) 0.0240(11) Uani 1 d . .
C12 C 0.8964(3) 0.1319(4) 0.9307(3) 0.0294(12) Uani 1 d . .
C13 C 0.9053(3) 0.0842(5) 0.8759(3) 0.0359(14) Uani 1 d . .
H13A H 0.9420(3) 0.1102(5) 0.8640(3) 0.043 Uiso 1 calc R .
C14 C 0.8625(4) 0.0006(6) 0.8381(3) 0.044(2) Uani 1 d . .
H14A H 0.8707(4) -0.0312(6) 0.8015(3) 0.053 Uiso 1 calc R .
C15 C 0.8075(4) -0.0372(6) 0.8537(4) 0.046(2) Uani 1 d . .
H15A H 0.7780(4) -0.0947(6) 0.8272(4) 0.055 Uiso 1 calc R .
C16 C 0.7948(3) 0.0070(5) 0.9067(3) 0.0348(13) Uani 1 d . .
C17 C 0.9444(3) 0.2234(5) 0.9712(3) 0.0328(13) Uani 1 d . .
H17A H 0.9286(3) 0.2469(5) 1.0075(3) 0.039 Uiso 1 calc R .
C18 C 0.9363(4) 0.3171(5) 0.9224(4) 0.0419(15) Uani 1 d . .
H18A H 0.9680(4) 0.3751(5) 0.9501(4) 0.063 Uiso 1 calc R .
H18B H 0.8853(4) 0.3409(5) 0.9001(4) 0.063 Uiso 1 calc R .
H18C H 0.9505(4) 0.2952(5) 0.8857(4) 0.063 Uiso 1 calc R .
C19 C 1.0253(3) 0.1890(6) 1.0101(4) 0.045(2) Uani 1 d . .
H19A H 1.0555(3) 0.2493(6) 1.0360(4) 0.067 Uiso 1 calc R .
H19B H 1.0416(3) 0.1636(6) 0.9756(4) 0.067 Uiso 1 calc R .
H19C H 1.0303(3) 0.1320(6) 1.0435(4) 0.067 Uiso 1 calc R .
C20 C 0.7373(4) -0.0376(5) 0.9269(4) 0.0423(15) Uani 1 d . .
H20A H 0.7204(4) 0.0221(5) 0.9470(4) 0.051 Uiso 1 calc R .
C21 C 0.7719(5) -0.1201(7) 0.9855(5) 0.066(2) Uani 1 d . .
H21A H 0.8153(5) -0.0897(7) 1.0246(5) 0.100 Uiso 1 calc R .
H21B H 0.7864(5) -0.1821(7) 0.9667(5) 0.100 Uiso 1 calc R .
H21C H 0.7364(5) -0.1413(7) 1.0025(5) 0.100 Uiso 1 calc R .
C22 C 0.6698(4) -0.0824(6) 0.8653(4) 0.056(2) Uani 1 d . .
H22A H 0.6357(4) -0.1093(6) 0.8826(4) 0.084 Uiso 1 calc R .
H22B H 0.6844(4) -0.1402(6) 0.8433(4) 0.084 Uiso 1 calc R .
H22C H 0.6459(4) -0.0266(6) 0.8303(4) 0.084 Uiso 1 calc R .
C23 C 0.5791(3) 0.3618(4) 0.9361(3) 0.0230(11) Uani 1 d . .
C24 C 0.5273(3) 0.2809(5) 0.9057(3) 0.0295(12) Uani 1 d . .
C25 C 0.4578(3) 0.3097(6) 0.8540(3) 0.0392(15) Uani 1 d . .
H25A H 0.4209(3) 0.2572(6) 0.8337(3) 0.047 Uiso 1 calc R .
C26 C 0.4421(3) 0.4130(5) 0.8319(3) 0.041(2) Uani 1 d . .
H26A H 0.3946(3) 0.4307(5) 0.7964(3) 0.049 Uiso 1 calc R .
C27 C 0.4942(3) 0.4911(5) 0.8606(3) 0.0348(14) Uani 1 d . .
H27A H 0.4827(3) 0.5617(5) 0.8440(3) 0.042 Uiso 1 calc R .
C28 C 0.5640(3) 0.4668(5) 0.9141(3) 0.0284(12) Uani 1 d . .
C29 C 0.5454(3) 0.1678(5) 0.9320(4) 0.0382(14) Uani 1 d . .
H29A H 0.5996(3) 0.1592(5) 0.9513(4) 0.046 Uiso 1 calc R .
C30 C 0.5097(5) 0.0855(6) 0.8733(5) 0.060(2) Uani 1 d . .
H30A H 0.5233(5) 0.0144(6) 0.8934(5) 0.090 Uiso 1 calc R .
H30B H 0.5266(5) 0.0961(6) 0.8370(5) 0.090 Uiso 1 calc R .
H30C H 0.4563(5) 0.0933(6) 0.8520(5) 0.090 Uiso 1 calc R .
C31 C 0.5256(5) 0.1475(6) 0.9932(5) 0.060(2) Uani 1 d . .
H31A H 0.5377(5) 0.0742(6) 1.0094(5) 0.091 Uiso 1 calc R .
H31B H 0.4731(5) 0.1595(6) 0.9768(5) 0.091 Uiso 1 calc R .
H31C H 0.5536(5) 0.1958(6) 1.0324(5) 0.091 Uiso 1 calc R .
C32 C 0.6205(3) 0.5556(5) 0.9456(3) 0.0348(13) Uani 1 d . .
H32A H 0.6651(3) 0.5255(5) 0.9856(3) 0.042 Uiso 1 calc R .
C33 C 0.5916(4) 0.6451(6) 0.9747(4) 0.054(2) Uani 1 d . .
H33A H 0.6289(4) 0.7005(6) 0.9944(4) 0.081 Uiso 1 calc R .
H33B H 0.5801(4) 0.6175(6) 1.0119(4) 0.081 Uiso 1 calc R .
H33C H 0.5472(4) 0.6748(6) 0.9365(4) 0.081 Uiso 1 calc R .
C34 C 0.6430(4) 0.5988(6) 0.8900(4) 0.051(2) Uani 1 d . .
H34A H 0.6614(4) 0.5408(6) 0.8717(4) 0.076 Uiso 1 calc R .
H34B H 0.6814(4) 0.6522(6) 0.9119(4) 0.076 Uiso 1 calc R .
H34C H 0.6003(4) 0.6310(6) 0.8510(4) 0.076 Uiso 1 calc R .
N35 N 0.7835(3) 0.3908(4) 0.9591(2) 0.0308(11) Uani 1 d . .
C36 C 0.8155(4) 0.4654(5) 0.9617(4) 0.0385(14) Uani 1 d . .
C37 C 0.8586(5) 0.5595(6) 0.9662(6) 0.072(3) Uani 1 d . .
H37A H 0.8287(5) 0.6094(6) 0.9289(6) 0.108 Uiso 1 d R .
H37B H 0.9019(5) 0.5396(6) 0.9602(6) 0.108 Uiso 1 d R .
H37C H 0.8740(5) 0.5930(6) 1.0125(6) 0.108 Uiso 1 d R .
S S 0.66983(8) 0.23046(12) 0.79497(7) 0.0306(3) Uani 1 d . .
O11 O 0.6664(2) 0.2149(3) 0.8627(2) 0.0329(9) Uani 1 d . .
O12 O 0.6580(2) 0.1351(4) 0.7556(2) 0.0408(10) Uani 1 d . .
O13 O 0.7297(3) 0.2966(4) 0.8013(2) 0.0507(12) Uani 1 d . .
C38 C 0.5883(4) 0.3079(6) 0.7441(3) 0.045(2) Uani 1 d . .
F11 F 0.5824(3) 0.3264(4) 0.6801(2) 0.0744(15) Uani 1 d . .
F12 F 0.5882(3) 0.3984(4) 0.7744(3) 0.0706(14) Uani 1 d . .
F13 F 0.5278(2) 0.2551(4) 0.7359(2) 0.0686(13) Uani 1 d . .
Sb Sb 0.98874(3) 0.59170(4) 0.81278(3) 0.0577(2) Uani 1 d . .
F1 F 1.0006(4) 0.4440(5) 0.8169(4) 0.103(2) Uani 1 d . .
F2 F 0.9417(7) 0.5810(7) 0.8689(6) 0.176(5) Uani 1 d . .
F3 F 0.8992(3) 0.5758(5) 0.7303(4) 0.110(2) Uani 1 d . .
F4 F 1.0348(4) 0.5977(6) 0.7550(3) 0.102(2) Uani 1 d . .
F5 F 1.0765(4) 0.6100(6) 0.8914(3) 0.128(3) Uani 1 d . .
F6 F 0.9766(4) 0.7363(5) 0.8089(4) 0.097(2) Uani 1 d . .
C40 C 0.7439(6) 0.5140(10) 0.7183(7) 0.093(3) Uani 1 d . .
H40A H 0.7403(6) 0.4439(10) 0.7374(7) 0.112 Uiso 1 calc R .
H40B H 0.7965(6) 0.5276(10) 0.7327(7) 0.112 Uiso 1 calc R .
Cl1 Cl 0.6990(2) 0.5073(4) 0.6267(2) 0.1401(15) Uani 1 d . .
Cl2 Cl 0.7138(3) 0.6055(5) 0.7565(2) 0.173(2) Uani 1 d . .
C50 C 0.8110(35) 0.8096(59) 0.6584(38) 0.254(31) Uani 0.60 d PU .
C50' C 0.8165(17) 0.8313(29) 0.5887(14) 0.082(7) Uani 0.40 d PU .
Cl3 Cl 0.8884(7) 0.7596(6) 0.6246(4) 0.141(3) Uani 0.47 d PU .
Cl4 Cl 0.7912(9) 0.9111(14) 0.6232(9) 0.176(6) Uani 0.43 d PU .
Cl5 Cl 0.7620(10) 0.8006(11) 0.6872(7) 0.124(4) Uani 0.32 d PU .
Cl6 Cl 0.7470(9) 0.8701(16) 0.6696(8) 0.148(6) Uani 0.30 d PU .
Cl7 Cl 0.8003(9) 0.9171(18) 0.5930(10) 0.104(5) Uani 0.26 d PU .
Cl8 Cl 0.8480(14) 0.8354(21) 0.6696(12) 0.131(6) Uani 0.22 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.0562 5.8946 '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
O11 Fe N35 106.4(2) . . ?
O11 Fe N1 154.5(2) . . ?
N35 Fe N1 99.0(2) . . ?
O11 Fe N9 99.6(2) . . ?
N35 Fe N9 96.2(2) . . ?
N1 Fe N9 74.2(2) . . ?
O11 Fe N7 104.5(2) . . ?
N35 Fe N7 99.5(2) . . ?
N1 Fe N7 73.7(2) . . ?
N9 Fe N7 146.0(2) . . ?
C2 N1 C6 121.3(4) . . ?
C2 N1 Fe 119.7(3) . . ?
C6 N1 Fe 118.5(3) . . ?
N1 C2 C3 120.8(5) . . ?
N1 C2 C7 113.3(4) . . ?
C3 C2 C7 125.9(5) . . ?
C4 C3 C2 118.5(5) . . ?
C3 C4 C5 120.6(5) . . ?
C4 C5 C6 117.7(5) . . ?
N1 C6 C5 121.0(5) . . ?
N1 C6 C9 114.0(5) . . ?
C5 C6 C9 124.9(5) . . ?
N7 C7 C2 115.0(5) . . ?
N7 C7 C8 126.6(5) . . ?
C2 C7 C8 118.4(5) . . ?
C7 N7 C11 121.8(4) . . ?
C7 N7 Fe 117.7(3) . . ?
C11 N7 Fe 120.5(3) . . ?
N9 C9 C6 114.7(5) . . ?
N9 C9 C10 125.7(5) . . ?
C6 C9 C10 119.6(5) . . ?
C9 N9 C23 120.5(4) . . ?
C9 N9 Fe 116.9(4) . . ?
C23 N9 Fe 122.5(3) . . ?
C16 C11 C12 122.6(5) . . ?
C16 C11 N7 117.2(5) . . ?
C12 C11 N7 119.9(5) . . ?
C13 C12 C11 116.4(6) . . ?
C13 C12 C17 120.8(5) . . ?
C11 C12 C17 122.7(5) . . ?
C14 C13 C12 122.2(6) . . ?
C13 C14 C15 119.9(6) . . ?
C16 C15 C14 121.3(6) . . ?
C15 C16 C11 117.6(6) . . ?
C15 C16 C20 121.8(6) . . ?
C11 C16 C20 120.6(5) . . ?
C12 C17 C18 111.4(5) . . ?
C12 C17 C19 110.7(5) . . ?
C18 C17 C19 110.2(5) . . ?
C22 C20 C16 114.5(6) . . ?
C22 C20 C21 110.7(6) . . ?
C16 C20 C21 110.0(6) . . ?
C28 C23 C24 122.2(5) . . ?
C28 C23 N9 121.4(5) . . ?
C24 C23 N9 116.3(5) . . ?
C25 C24 C23 117.5(6) . . ?
C25 C24 C29 121.8(5) . . ?
C23 C24 C29 120.6(5) . . ?
C26 C25 C24 120.9(6) . . ?
C25 C26 C27 121.0(6) . . ?
C26 C27 C28 120.3(6) . . ?
C23 C28 C27 118.0(5) . . ?
C23 C28 C32 122.8(5) . . ?
C27 C28 C32 119.1(5) . . ?
C24 C29 C30 113.3(6) . . ?
C24 C29 C31 110.6(5) . . ?
C30 C29 C31 111.0(6) . . ?
C33 C32 C28 111.5(5) . . ?
C33 C32 C34 110.2(6) . . ?
C28 C32 C34 110.6(5) . . ?
C36 N35 Fe 175.6(5) . . ?
N35 C36 C37 178.4(7) . . ?
O12 S O13 117.6(3) . . ?
O12 S O11 112.5(3) . . ?
O13 S O11 113.2(3) . . ?
O12 S C38 103.9(3) . . ?
O13 S C38 105.0(3) . . ?
O11 S C38 102.6(3) . . ?
S O11 Fe 134.5(3) . . ?
F12 C38 F11 109.0(6) . . ?
F12 C38 F13 107.2(6) . . ?
F11 C38 F13 107.3(6) . . ?
F12 C38 S 112.5(5) . . ?
F11 C38 S 110.0(5) . . ?
F13 C38 S 110.8(5) . . ?
F5 Sb F2 90.3(5) . . ?
F5 Sb F6 88.4(3) . . ?
F2 Sb F6 90.2(3) . . ?
F5 Sb F4 90.8(4) . . ?
F2 Sb F4 177.9(3) . . ?
F6 Sb F4 91.6(3) . . ?
F5 Sb F1 91.7(3) . . ?
F2 Sb F1 89.5(4) . . ?
F6 Sb F1 179.7(3) . . ?
F4 Sb F1 88.7(3) . . ?
F5 Sb F3 178.3(3) . . ?
F2 Sb F3 91.0(5) . . ?
F6 Sb F3 90.5(3) . . ?
F4 Sb F3 87.9(3) . . ?
F1 Sb F3 89.4(3) . . ?
Cl2 C40 Cl1 116.5(7) . . ?
Cl8 C50 Cl5 135.3(87) . . ?
Cl8 C50 Cl4 77.8(70) . . ?
Cl5 C50 Cl4 102.0(49) . . ?
Cl8 C50 C50' 74.7(67) . . ?
Cl5 C50 C50' 143.4(54) . . ?
Cl4 C50 C50' 58.5(33) . . ?
Cl8 C50 Cl6 120.5(82) . . ?
Cl5 C50 Cl6 35.8(19) . . ?
Cl4 C50 Cl6 66.3(34) . . ?
C50' C50 Cl6 117.4(52) . . ?
Cl8 C50 Cl7 72.0(68) . . ?
Cl5 C50 Cl7 120.7(48) . . ?
Cl4 C50 Cl7 21.1(16) . . ?
C50' C50 Cl7 37.7(22) . . ?
Cl6 C50 Cl7 85.9(37) . . ?
Cl8 C50 Cl3 56.0(57) . . ?
Cl5 C50 Cl3 157.3(53) . . ?
Cl4 C50 Cl3 99.9(41) . . ?
C50' C50 Cl3 49.2(26) . . ?
Cl6 C50 Cl3 165.9(52) . . ?
Cl7 C50 Cl3 80.0(29) . . ?
Cl7 C50' Cl4 29.9(11) . . ?
Cl7 C50' Cl8 82.6(18) . . ?
Cl4 C50' Cl8 59.3(13) . . ?
Cl7 C50' C50 86.9(31) . . ?
Cl4 C50' C50 57.3(28) . . ?
Cl8 C50' C50 28.4(25) . . ?
Cl7 C50' Cl3 137.2(24) . . ?
Cl4 C50' Cl3 127.4(18) . . ?
Cl8 C50' Cl3 69.7(17) . . ?
C50 C50' Cl3 83.7(34) . . ?
C50' Cl3 Cl8 53.5(11) . . ?
C50' Cl3 C50 47.2(22) . . ?
Cl8 Cl3 C50 20.5(20) . . ?
Cl7 Cl4 C50 114.3(41) . . ?
Cl7 Cl4 C50' 50.7(25) . . ?
C50 Cl4 C50' 64.2(31) . . ?
Cl7 Cl4 Cl8 102.3(26) . . ?
C50 Cl4 Cl8 29.8(27) . . ?
C50' Cl4 Cl8 62.6(17) . . ?
Cl7 Cl4 Cl6 159.2(33) . . ?
C50 Cl4 Cl6 61.8(31) . . ?
C50' Cl4 Cl6 118.4(20) . . ?
Cl8 Cl4 Cl6 83.1(14) . . ?
Cl7 Cl4 Cl5 146.2(33) . . ?
C50 Cl4 Cl5 38.1(29) . . ?
C50' Cl4 Cl5 96.9(17) . . ?
Cl8 Cl4 Cl5 62.0(13) . . ?
Cl6 Cl4 Cl5 23.8(6) . . ?
Cl6 Cl5 C50 85.5(34) . . ?
Cl6 Cl5 Cl8 83.0(19) . . ?
C50 Cl5 Cl8 15.4(30) . . ?
Cl6 Cl5 Cl4 45.6(16) . . ?
C50 Cl5 Cl4 40.0(32) . . ?
Cl8 Cl5 Cl4 41.0(8) . . ?
Cl5 Cl6 C50 58.7(27) . . ?
Cl5 Cl6 Cl4 110.6(19) . . ?
C50 Cl6 Cl4 52.0(29) . . ?
Cl5 Cl6 Cl8 70.4(17) . . ?
C50 Cl6 Cl8 18.0(26) . . ?
Cl4 Cl6 Cl8 44.4(9) . . ?
Cl5 Cl6 Cl7 109.3(18) . . ?
C50 Cl6 Cl7 51.6(30) . . ?
Cl4 Cl6 Cl7 6.3(10) . . ?
Cl8 Cl6 Cl7 46.5(9) . . ?
Cl4 Cl7 C50' 99.4(28) . . ?
Cl4 Cl7 Cl8 53.9(19) . . ?
C50' Cl7 Cl8 57.9(17) . . ?
Cl4 Cl7 C50 44.6(29) . . ?
C50' Cl7 C50 55.4(24) . . ?
Cl8 Cl7 C50 23.6(21) . . ?
Cl4 Cl7 Cl6 14.5(24) . . ?
C50' Cl7 Cl6 93.0(15) . . ?
Cl8 Cl7 Cl6 58.3(9) . . ?
C50 Cl7 Cl6 42.5(22) . . ?
C50 Cl8 Cl4 72.3(68) . . ?
C50 Cl8 C50' 76.9(67) . . ?
Cl4 Cl8 C50' 58.1(17) . . ?
C50 Cl8 Cl3 103.5(68) . . ?
Cl4 Cl8 Cl3 113.8(15) . . ?
C50' Cl8 Cl3 56.8(15) . . ?
C50 Cl8 Cl7 84.4(71) . . ?
Cl4 Cl8 Cl7 23.8(10) . . ?
C50' Cl8 Cl7 39.4(15) . . ?
Cl3 Cl8 Cl7 91.3(12) . . ?
C50 Cl8 Cl5 29.3(62) . . ?
Cl4 Cl8 Cl5 77.0(14) . . ?
C50' Cl8 Cl5 103.5(18) . . ?
Cl3 Cl8 Cl5 129.2(16) . . ?
Cl7 Cl8 Cl5 97.3(13) . . ?
C50 Cl8 Cl6 41.5(63) . . ?
Cl4 Cl8 Cl6 52.5(11) . . ?
C50' Cl8 Cl6 94.8(17) . . ?
Cl3 Cl8 Cl6 142.6(16) . . ?
Cl7 Cl8 Cl6 75.1(11) . . ?
Cl5 Cl8 Cl6 26.6(6) . . ?
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
Fe O11 1.988(4) . ?
Fe N35 2.051(5) . ?
Fe N1 2.083(4) . ?
Fe N9 2.176(4) . ?
Fe N7 2.179(4) . ?
N1 C2 1.335(7) . ?
N1 C6 1.339(7) . ?
C2 C3 1.391(8) . ?
C2 C7 1.488(7) . ?
C3 C4 1.378(8) . ?
C4 C5 1.392(8) . ?
C5 C6 1.396(8) . ?
C6 C9 1.483(8) . ?
C7 N7 1.280(7) . ?
C7 C8 1.493(8) . ?
N7 C11 1.450(7) . ?
C9 N9 1.295(7) . ?
C9 C10 1.486(8) . ?
N9 C23 1.441(7) . ?
C11 C16 1.409(8) . ?
C11 C12 1.409(8) . ?
C12 C13 1.386(8) . ?
C12 C17 1.511(9) . ?
C13 C14 1.376(10) . ?
C14 C15 1.388(10) . ?
C15 C16 1.375(9) . ?
C16 C20 1.524(9) . ?
C17 C18 1.529(8) . ?
C17 C19 1.542(8) . ?
C20 C22 1.519(10) . ?
C20 C21 1.529(11) . ?
C23 C28 1.395(8) . ?
C23 C24 1.402(8) . ?
C24 C25 1.398(8) . ?
C24 C29 1.519(9) . ?
C25 C26 1.375(10) . ?
C26 C27 1.377(10) . ?
C27 C28 1.401(8) . ?
C28 C32 1.532(8) . ?
C29 C30 1.530(9) . ?
C29 C31 1.538(10) . ?
C32 C33 1.527(9) . ?
C32 C34 1.537(9) . ?
N35 C36 1.134(8) . ?
C36 C37 1.457(10) . ?
S O12 1.423(5) . ?
S O13 1.436(5) . ?
S O11 1.475(4) . ?
S C38 1.813(7) . ?
C38 F12 1.311(8) . ?
C38 F11 1.322(8) . ?
C38 F13 1.343(9) . ?
Sb F5 1.834(6) . ?
Sb F2 1.834(6) . ?
Sb F6 1.841(6) . ?
Sb F4 1.843(5) . ?
Sb F1 1.880(6) . ?
Sb F3 1.890(6) . ?
C40 Cl2 1.676(13) . ?
C40 Cl1 1.732(13) . ?
C50 Cl8 0.76(7) . ?
C50 Cl5 1.39(7) . ?
C50 Cl4 1.45(8) . ?
C50 C50' 1.55(8) . ?
C50 Cl6 1.62(7) . ?
C50 Cl7 1.88(8) . ?
C50 Cl3 2.10(7) . ?
C50' Cl7 1.15(4) . ?
C50' Cl4 1.47(3) . ?
C50' Cl8 1.53(3) . ?
C50' Cl3 1.60(4) . ?
Cl3 Cl8 1.79(2) . ?
Cl4 Cl7 0.74(2) . ?
Cl4 Cl8 1.49(3) . ?
Cl4 Cl6 1.68(3) . ?
Cl4 Cl5 2.20(2) . ?
Cl5 Cl6 0.95(2) . ?
Cl5 Cl8 2.00(3) . ?
Cl6 Cl8 2.11(3) . ?
Cl6 Cl7 2.39(3) . ?
Cl7 Cl8 1.80(3) . ?
