Supplementary Material (ESI) for Dalton Transactions
This journal is (c) The Royal Society of Chemistry 2008

data_global
_journal_name_full               Dalton Trans.

_journal_coden_Cambridge         0222

_publ_contact_author_name        'Sascha Ott'
_publ_contact_author_address     
;
Department of Photochemistry and Molecular Science
The Angstrom Laboratories, Uppsala Universitet
Box 523
Uppsala
75120
SWEDEN
;

_publ_contact_author_email       SASCHA.OTT@FOTOMOL.UU.SE

_publ_section_title              
;
Influence of an electron-deficient bridging
o-carborane on the electronic properties of an [FeFe] hydrogenase active
site model
;
loop_
_publ_author_name
'Sascha Ott'
'Lars Eriksson'
'Reiner Lomoth'
'Lennart Schwartz'
'Francesc Teixidor'
'Clara Vinas'

data_ls127
_database_code_depnum_ccdc_archive 'CCDC 670336'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C8 H10 B10 Fe2 O6 S2'
_chemical_formula_sum            'C8 H10 B10 Fe2 O6 S2'
_chemical_formula_weight         486.08

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   ' P 21/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                   11.496(8)
_cell_length_b                   13.232(6)
_cell_length_c                   13.727(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.860(17)
_cell_angle_gamma                90.00
_cell_volume                     1951.2(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    904
_cell_measurement_theta_min      1.9
_cell_measurement_theta_max      27.0

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             960
_exptl_absorpt_coefficient_mu    1.723
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_process_details   'X-red (STOE, 1997)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(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  'STOE IPDS'
_diffrn_measurement_method       '\f scan'
_diffrn_detector_area_resol_mean 6.7
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            26970
_diffrn_reflns_av_R_equivalents  0.0992
_diffrn_reflns_av_sigmaI/netI    0.0427
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.52
_diffrn_reflns_theta_max         26.37
_reflns_number_total             3945
_reflns_number_gt                3511
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'Expose (STOE, 1997)'
_computing_cell_refinement       'Cell (STOE, 1997)'
_computing_data_reduction        'Integrate (STOE, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Diamond (Bergerhoff, 1996)'
_computing_publication_material  'PLATON (Spek, 2003)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0655P)^2^+0.1280P] where P=(Fo^2^+2Fc^2^)/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         3945
_refine_ls_number_parameters     253
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0331
_refine_ls_wR_factor_ref         0.0919
_refine_ls_wR_factor_gt          0.0886
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_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 0.26517(3) 0.32863(2) 0.14231(2) 0.03194(11) Uani 1 1 d . . .
Fe2 Fe 0.31381(2) 0.14933(2) 0.18183(2) 0.03288(11) Uani 1 1 d . . .
C1 C 0.1798(2) 0.44459(17) 0.09497(19) 0.0471(5) Uani 1 1 d . . .
O1 O 0.1364(2) 0.51955(14) 0.06264(19) 0.0763(6) Uani 1 1 d . . .
C2 C 0.3546(3) 0.3409(2) 0.0599(2) 0.0526(6) Uani 1 1 d . . .
O2 O 0.4130(2) 0.3515(2) 0.0096(2) 0.0905(9) Uani 1 1 d . . .
C3 C 0.3823(2) 0.3927(2) 0.24588(19) 0.0539(6) Uani 1 1 d . . .
O3 O 0.4529(2) 0.4349(2) 0.31143(17) 0.0957(9) Uani 1 1 d . . .
C4 C 0.3864(2) 0.11893(19) 0.08949(18) 0.0456(5) Uani 1 1 d . . .
O4 O 0.4283(2) 0.10141(19) 0.02836(17) 0.0759(6) Uani 1 1 d . . .
C5 C 0.3030(2) 0.0175(2) 0.2156(2) 0.0541(6) Uani 1 1 d . . .
O5 O 0.3080(2) -0.06492(17) 0.2384(2) 0.0896(8) Uani 1 1 d . . .
C6 C 0.4617(2) 0.1690(2) 0.2837(2) 0.0587(7) Uani 1 1 d . . .
O6 O 0.55530(19) 0.1801(3) 0.34598(19) 0.1029(10) Uani 1 1 d . . .
S3 S 0.14456(4) 0.20126(3) 0.04286(3) 0.02779(12) Uani 1 1 d . . .
S4 S 0.21439(4) 0.24510(4) 0.26821(3) 0.03154(13) Uani 1 1 d . . .
C7 C 0.01263(16) 0.19087(13) 0.08557(13) 0.0265(3) Uani 1 1 d . . .
C8 C 0.05026(15) 0.21382(14) 0.20847(13) 0.0265(3) Uani 1 1 d . . .
B3 B -0.2324(2) 0.1551(2) 0.06417(19) 0.0405(5) Uani 1 1 d . . .
H3 H -0.3281 0.1349 0.0150 0.049 Uiso 1 1 calc R . .
B4 B -0.1903(2) 0.1807(2) 0.2001(2) 0.0430(5) Uani 1 1 d . . .
H4 H -0.2588 0.1773 0.2392 0.052 Uiso 1 1 calc R . .
B5 B -0.04015(19) 0.30295(17) 0.12167(16) 0.0314(4) Uani 1 1 d . . .
H5 H -0.0093 0.3793 0.1102 0.038 Uiso 1 1 calc R . .
B6 B -0.1926(2) 0.2798(2) 0.11144(18) 0.0392(5) Uani 1 1 d . . .
H6 H -0.2626 0.3404 0.0929 0.047 Uiso 1 1 calc R . .
B7 B -0.1355(2) 0.06944(19) 0.1583(2) 0.0411(5) Uani 1 1 d . . .
H7 H -0.1684 -0.0060 0.1702 0.049 Uiso 1 1 calc R . .
B8 B 0.01708(19) 0.08983(16) 0.16767(17) 0.0330(4) Uani 1 1 d . . .
H8 H 0.0848 0.0275 0.1856 0.040 Uiso 1 1 calc R . .
B9 B -0.1018(2) 0.10069(18) 0.04383(18) 0.0363(5) Uani 1 1 d . . .
H9 H -0.1108 0.0463 -0.0191 0.044 Uiso 1 1 calc R . .
B10 B -0.13684(19) 0.23034(19) 0.01535(16) 0.0349(4) Uani 1 1 d . . .
H10 H -0.1678 0.2586 -0.0652 0.042 Uiso 1 1 calc R . .
B11 B -0.0684(2) 0.27163(19) 0.23610(17) 0.0372(5) Uani 1 1 d . . .
H11 H -0.0552 0.3269 0.2990 0.045 Uiso 1 1 calc R . .
B12 B -0.0327(2) 0.14177(19) 0.26462(18) 0.0386(5) Uani 1 1 d . . .
H12 H 0.0035 0.1145 0.3456 0.046 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Fe1 0.03202(17) 0.03602(17) 0.02987(17) -0.00226(10) 0.01358(13) -0.00800(10)
Fe2 0.02364(16) 0.04331(18) 0.03290(18) 0.00573(11) 0.01154(12) 0.00415(10)
C1 0.0555(13) 0.0378(12) 0.0538(13) -0.0012(10) 0.0265(11) -0.0089(10)
O1 0.0909(16) 0.0422(10) 0.1035(16) 0.0192(11) 0.0442(13) 0.0082(10)
C2 0.0533(14) 0.0596(15) 0.0517(14) -0.0076(11) 0.0270(12) -0.0183(11)
O2 0.1025(19) 0.117(2) 0.0837(16) -0.0190(13) 0.0720(16) -0.0409(15)
C3 0.0505(13) 0.0699(16) 0.0447(12) -0.0074(12) 0.0211(11) -0.0265(12)
O3 0.0813(15) 0.138(2) 0.0634(13) -0.0315(14) 0.0208(11) -0.0716(16)
C4 0.0373(11) 0.0525(13) 0.0523(13) 0.0066(10) 0.0224(10) 0.0096(9)
O4 0.0753(13) 0.0997(17) 0.0737(13) 0.0067(12) 0.0523(12) 0.0260(12)
C5 0.0379(11) 0.0608(15) 0.0706(16) 0.0251(13) 0.0280(11) 0.0151(10)
O5 0.0746(14) 0.0640(13) 0.146(2) 0.0545(15) 0.0590(15) 0.0244(11)
C6 0.0331(12) 0.095(2) 0.0478(14) 0.0027(12) 0.0146(11) 0.0076(11)
O6 0.0345(11) 0.196(3) 0.0638(13) -0.0138(15) -0.0002(9) -0.0019(13)
S3 0.0263(2) 0.0350(2) 0.0238(2) -0.00155(16) 0.01106(17) -0.00047(16)
S4 0.0256(2) 0.0453(3) 0.0230(2) -0.00157(17) 0.00771(16) -0.00428(17)
C7 0.0255(8) 0.0309(9) 0.0236(8) -0.0021(6) 0.0094(6) 0.0011(6)
C8 0.0227(7) 0.0357(9) 0.0225(8) 0.0002(7) 0.0099(6) -0.0017(6)
B3 0.0228(10) 0.0577(15) 0.0402(13) -0.0046(10) 0.0102(9) -0.0029(9)
B4 0.0328(12) 0.0619(15) 0.0400(12) -0.0016(11) 0.0199(10) -0.0022(10)
B5 0.0278(10) 0.0352(10) 0.0319(10) 0.0004(8) 0.0114(8) 0.0061(8)
B6 0.0279(10) 0.0529(13) 0.0380(11) -0.0031(10) 0.0133(9) 0.0082(9)
B7 0.0328(11) 0.0451(13) 0.0489(13) -0.0008(10) 0.0188(10) -0.0089(9)
B8 0.0274(10) 0.0319(10) 0.0402(11) 0.0019(8) 0.0127(8) -0.0026(8)
B9 0.0307(10) 0.0399(12) 0.0395(11) -0.0102(9) 0.0140(9) -0.0064(8)
B10 0.0261(9) 0.0472(12) 0.0308(10) -0.0012(9) 0.0095(8) 0.0035(9)
B11 0.0362(10) 0.0472(12) 0.0328(10) -0.0059(9) 0.0181(9) 0.0022(9)
B12 0.0334(11) 0.0518(13) 0.0336(11) 0.0051(9) 0.0157(9) -0.0050(9)

_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 C3 1.786(2) . ?
Fe1 C2 1.786(2) . ?
Fe1 C1 1.813(3) . ?
Fe1 S4 2.2951(8) . ?
Fe1 S3 2.2975(9) . ?
Fe1 Fe2 2.4535(11) . ?
Fe2 C4 1.794(2) . ?
Fe2 C6 1.795(3) . ?
Fe2 C5 1.821(3) . ?
Fe2 S3 2.2920(11) . ?
Fe2 S4 2.2986(9) . ?
C1 O1 1.128(3) . ?
C2 O2 1.130(3) . ?
C3 O3 1.123(3) . ?
C4 O4 1.130(3) . ?
C5 O5 1.130(3) . ?
C6 O6 1.120(4) . ?
S3 C7 1.816(2) . ?
S4 C8 1.817(2) . ?
C7 C8 1.614(2) . ?
C7 B9 1.717(3) . ?
C7 B10 1.725(3) . ?
C7 B8 1.738(3) . ?
C7 B5 1.740(3) . ?
C8 B12 1.713(3) . ?
C8 B11 1.720(3) . ?
C8 B8 1.732(3) . ?
C8 B5 1.735(3) . ?
B3 B6 1.771(4) . ?
B3 B9 1.774(3) . ?
B3 B10 1.780(3) . ?
B3 B7 1.781(4) . ?
B3 B4 1.785(3) . ?
B3 H3 1.1000 . ?
B4 B7 1.775(4) . ?
B4 B11 1.779(4) . ?
B4 B6 1.783(4) . ?
B4 B12 1.786(4) . ?
B4 H4 1.1000 . ?
B5 B6 1.735(3) . ?
B5 B11 1.763(3) . ?
B5 B10 1.770(3) . ?
B5 H5 1.1000 . ?
B6 B10 1.784(3) . ?
B6 B11 1.799(3) . ?
B6 H6 1.1000 . ?
B7 B8 1.733(3) . ?
B7 B12 1.792(3) . ?
B7 B9 1.796(3) . ?
B7 H7 1.1000 . ?
B8 B12 1.765(3) . ?
B8 B9 1.768(3) . ?
B8 H8 1.1000 . ?
B9 B10 1.774(4) . ?
B9 H9 1.1000 . ?
B10 H10 1.1000 . ?
B11 B12 1.778(4) . ?
B11 H11 1.1000 . ?
B12 H12 1.1000 . ?

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
C3 Fe1 C2 91.15(12) . . ?
C3 Fe1 C1 92.43(13) . . ?
C2 Fe1 C1 93.23(12) . . ?
C3 Fe1 S4 87.19(8) . . ?
C2 Fe1 S4 151.49(10) . . ?
C1 Fe1 S4 115.28(8) . . ?
C3 Fe1 S3 161.01(10) . . ?
C2 Fe1 S3 92.99(9) . . ?
C1 Fe1 S3 105.82(9) . . ?
S4 Fe1 S3 80.36(3) . . ?
C3 Fe1 Fe2 103.59(10) . . ?
C2 Fe1 Fe2 95.21(9) . . ?
C1 Fe1 Fe2 161.70(8) . . ?
S4 Fe1 Fe2 57.78(2) . . ?
S3 Fe1 Fe2 57.57(3) . . ?
C4 Fe2 C6 91.88(12) . . ?
C4 Fe2 C5 93.23(11) . . ?
C6 Fe2 C5 94.13(13) . . ?
C4 Fe2 S3 87.13(8) . . ?
C6 Fe2 S3 153.25(10) . . ?
C5 Fe2 S3 112.62(9) . . ?
C4 Fe2 S4 158.43(8) . . ?
C6 Fe2 S4 91.46(10) . . ?
C5 Fe2 S4 107.77(8) . . ?
S3 Fe2 S4 80.41(4) . . ?
C4 Fe2 Fe1 100.80(8) . . ?
C6 Fe2 Fe1 96.33(10) . . ?
C5 Fe2 Fe1 162.18(7) . . ?
S3 Fe2 Fe1 57.794(14) . . ?
S4 Fe2 Fe1 57.65(2) . . ?
O1 C1 Fe1 173.0(2) . . ?
O2 C2 Fe1 177.7(2) . . ?
O3 C3 Fe1 177.7(3) . . ?
O4 C4 Fe2 177.3(2) . . ?
O5 C5 Fe2 173.5(2) . . ?
O6 C6 Fe2 178.4(3) . . ?
C7 S3 Fe2 105.53(7) . . ?
C7 S3 Fe1 105.10(6) . . ?
Fe2 S3 Fe1 64.63(3) . . ?
C8 S4 Fe1 105.76(6) . . ?
C8 S4 Fe2 105.59(7) . . ?
Fe1 S4 Fe2 64.57(3) . . ?
C8 C7 B9 111.59(14) . . ?
C8 C7 B10 111.72(13) . . ?
B9 C7 B10 62.04(14) . . ?
C8 C7 B8 62.09(11) . . ?
B9 C7 B8 61.55(13) . . ?
B10 C7 B8 112.89(14) . . ?
C8 C7 B5 62.15(11) . . ?
B9 C7 B5 112.58(15) . . ?
B10 C7 B5 61.45(12) . . ?
B8 C7 B5 113.82(14) . . ?
C8 C7 S3 112.30(11) . . ?
B9 C7 S3 125.04(12) . . ?
B10 C7 S3 125.25(13) . . ?
B8 C7 S3 115.64(12) . . ?
B5 C7 S3 116.33(12) . . ?
C7 C8 B12 112.36(14) . . ?
C7 C8 B11 112.07(14) . . ?
B12 C8 B11 62.35(13) . . ?
C7 C8 B8 62.45(11) . . ?
B12 C8 B8 61.62(12) . . ?
B11 C8 B8 113.08(14) . . ?
C7 C8 B5 62.49(11) . . ?
B12 C8 B5 113.20(15) . . ?
B11 C8 B5 61.37(12) . . ?
B8 C8 B5 114.39(14) . . ?
C7 C8 S4 111.30(11) . . ?
B12 C8 S4 125.35(13) . . ?
B11 C8 S4 125.23(13) . . ?
B8 C8 S4 115.82(12) . . ?
B5 C8 S4 115.28(12) . . ?
B6 B3 B9 108.27(15) . . ?
B6 B3 B10 60.29(13) . . ?
B9 B3 B10 59.87(13) . . ?
B6 B3 B7 108.29(17) . . ?
B9 B3 B7 60.68(14) . . ?
B10 B3 B7 108.60(15) . . ?
B6 B3 B4 60.17(14) . . ?
B9 B3 B4 108.19(17) . . ?
B10 B3 B4 108.31(16) . . ?
B7 B3 B4 59.69(14) . . ?
B6 B3 H3 121.5 . . ?
B9 B3 H3 121.5 . . ?
B10 B3 H3 121.5 . . ?
B7 B3 H3 121.4 . . ?
B4 B3 H3 121.8 . . ?
B7 B4 B11 108.38(16) . . ?
B7 B4 B6 108.04(17) . . ?
B11 B4 B6 60.69(14) . . ?
B7 B4 B3 60.03(14) . . ?
B11 B4 B3 108.15(16) . . ?
B6 B4 B3 59.53(14) . . ?
B7 B4 B12 60.44(14) . . ?
B11 B4 B12 59.82(14) . . ?
B6 B4 B12 108.42(16) . . ?
B3 B4 B12 108.22(16) . . ?
B7 B4 H4 121.5 . . ?
B11 B4 H4 121.4 . . ?
B6 B4 H4 121.6 . . ?
B3 B4 H4 121.9 . . ?
B12 B4 H4 121.5 . . ?
C8 B5 B6 106.04(15) . . ?
C8 B5 C7 55.37(10) . . ?
B6 B5 C7 105.72(16) . . ?
C8 B5 B11 58.92(12) . . ?
B6 B5 B11 61.91(13) . . ?
C7 B5 B11 104.30(15) . . ?
C8 B5 B10 104.13(15) . . ?
B6 B5 B10 61.16(13) . . ?
C7 B5 B10 58.86(12) . . ?
B11 B5 B10 110.25(16) . . ?
C8 B5 H5 125.3 . . ?
B6 B5 H5 121.3 . . ?
C7 B5 H5 125.3 . . ?
B11 B5 H5 121.0 . . ?
B10 B5 H5 121.3 . . ?
B5 B6 B3 108.39(15) . . ?
B5 B6 B4 107.81(16) . . ?
B3 B6 B4 60.31(15) . . ?
B5 B6 B10 60.39(12) . . ?
B3 B6 B10 60.10(13) . . ?
B4 B6 B10 108.27(17) . . ?
B5 B6 B11 59.81(13) . . ?
B3 B6 B11 107.84(18) . . ?
B4 B6 B11 59.53(14) . . ?
B10 B6 B11 107.99(15) . . ?
B5 B6 H6 121.6 . . ?
B3 B6 H6 121.5 . . ?
B4 B6 H6 121.8 . . ?
B10 B6 H6 121.5 . . ?
B11 B6 H6 122.1 . . ?
B8 B7 B4 108.28(17) . . ?
B8 B7 B3 108.02(16) . . ?
B4 B7 B3 60.28(14) . . ?
B8 B7 B12 60.04(13) . . ?
B4 B7 B12 60.09(14) . . ?
B3 B7 B12 108.14(18) . . ?
B8 B7 B9 60.08(12) . . ?
B4 B7 B9 107.69(18) . . ?
B3 B7 B9 59.46(14) . . ?
B12 B7 B9 107.73(16) . . ?
B8 B7 H7 121.5 . . ?
B4 B7 H7 121.6 . . ?
B3 B7 H7 121.7 . . ?
B12 B7 H7 121.7 . . ?
B9 B7 H7 122.1 . . ?
C8 B8 B7 105.77(15) . . ?
C8 B8 C7 55.46(10) . . ?
B7 B8 C7 106.05(15) . . ?
C8 B8 B12 58.68(12) . . ?
B7 B8 B12 61.64(13) . . ?
C7 B8 B12 104.29(15) . . ?
C8 B8 B9 103.88(15) . . ?
B7 B8 B9 61.70(14) . . ?
C7 B8 B9 58.64(12) . . ?
B12 B8 B9 110.25(16) . . ?
C8 B8 H8 125.5 . . ?
B7 B8 H8 121.1 . . ?
C7 B8 H8 125.2 . . ?
B12 B8 H8 121.1 . . ?
B9 B8 H8 121.3 . . ?
C7 B9 B8 59.81(12) . . ?
C7 B9 B10 59.20(12) . . ?
B8 B9 B10 109.13(15) . . ?
C7 B9 B3 104.83(16) . . ?
B8 B9 B3 106.83(16) . . ?
B10 B9 B3 60.24(13) . . ?
C7 B9 B7 104.26(15) . . ?
B8 B9 B7 58.21(13) . . ?
B10 B9 B7 108.24(16) . . ?
B3 B9 B7 59.86(14) . . ?
C7 B9 H9 124.3 . . ?
B8 B9 H9 121.7 . . ?
B10 B9 H9 120.6 . . ?
B3 B9 H9 122.7 . . ?
B7 B9 H9 123.2 . . ?
C7 B10 B5 59.70(11) . . ?
C7 B10 B9 58.75(11) . . ?
B5 B10 B9 108.46(15) . . ?
C7 B10 B3 104.22(16) . . ?
B5 B10 B3 106.46(15) . . ?
B9 B10 B3 59.89(13) . . ?
C7 B10 B6 104.28(14) . . ?
B5 B10 B6 58.45(12) . . ?
B9 B10 B6 107.74(16) . . ?
B3 B10 B6 59.61(13) . . ?
C7 B10 H10 124.5 . . ?
B5 B10 H10 121.9 . . ?
B9 B10 H10 121.2 . . ?
B3 B10 H10 123.1 . . ?
B6 B10 H10 123.1 . . ?
C8 B11 B5 59.72(11) . . ?
C8 B11 B12 58.64(12) . . ?
B5 B11 B12 108.78(15) . . ?
C8 B11 B4 104.26(16) . . ?
B5 B11 B4 106.78(16) . . ?
B12 B11 B4 60.30(14) . . ?
C8 B11 B6 103.88(15) . . ?
B5 B11 B6 58.28(13) . . ?
B12 B11 B6 108.07(17) . . ?
B4 B11 B6 59.77(14) . . ?
C8 B11 H11 124.8 . . ?
B5 B11 H11 121.7 . . ?
B12 B11 H11 120.8 . . ?
B4 B11 H11 122.8 . . ?
B6 B11 H11 123.2 . . ?
C8 B12 B8 59.70(12) . . ?
C8 B12 B11 59.01(12) . . ?
B8 B12 B11 108.78(15) . . ?
C8 B12 B4 104.22(17) . . ?
B8 B12 B4 106.42(17) . . ?
B11 B12 B4 59.88(14) . . ?
C8 B12 B7 104.01(15) . . ?
B8 B12 B7 58.32(13) . . ?
B11 B12 B7 107.65(17) . . ?
B4 B12 B7 59.47(14) . . ?
C8 B12 H12 124.5 . . ?
B8 B12 H12 121.8 . . ?
B11 B12 H12 121.0 . . ?
B4 B12 H12 123.2 . . ?
B7 B12 H12 123.4 . . ?

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
C3 Fe1 Fe2 C4 -103.08(12) . . . . ?
C2 Fe1 Fe2 C4 -10.63(11) . . . . ?
C1 Fe1 Fe2 C4 106.5(2) . . . . ?
S4 Fe1 Fe2 C4 179.16(8) . . . . ?
S3 Fe1 Fe2 C4 79.61(9) . . . . ?
C3 Fe1 Fe2 C6 -9.94(11) . . . . ?
C2 Fe1 Fe2 C6 82.51(13) . . . . ?
C1 Fe1 Fe2 C6 -160.4(2) . . . . ?
S4 Fe1 Fe2 C6 -87.71(9) . . . . ?
S3 Fe1 Fe2 C6 172.74(8) . . . . ?
C3 Fe1 Fe2 C5 115.6(3) . . . . ?
C2 Fe1 Fe2 C5 -151.9(3) . . . . ?
C1 Fe1 Fe2 C5 -34.8(4) . . . . ?
S4 Fe1 Fe2 C5 37.9(3) . . . . ?
S3 Fe1 Fe2 C5 -61.7(3) . . . . ?
C3 Fe1 Fe2 S3 177.31(8) . . . . ?
C2 Fe1 Fe2 S3 -90.24(10) . . . . ?
C1 Fe1 Fe2 S3 26.9(2) . . . . ?
S4 Fe1 Fe2 S3 99.55(5) . . . . ?
C3 Fe1 Fe2 S4 77.77(9) . . . . ?
C2 Fe1 Fe2 S4 170.22(9) . . . . ?
C1 Fe1 Fe2 S4 -72.7(2) . . . . ?
S3 Fe1 Fe2 S4 -99.55(5) . . . . ?
C3 Fe1 C1 O1 69(2) . . . . ?
C2 Fe1 C1 O1 -23(2) . . . . ?
S4 Fe1 C1 O1 157(2) . . . . ?
S3 Fe1 C1 O1 -117(2) . . . . ?
Fe2 Fe1 C1 O1 -139.9(19) . . . . ?
C3 Fe1 C2 O2 -27(8) . . . . ?
C1 Fe1 C2 O2 66(8) . . . . ?
S4 Fe1 C2 O2 -113(8) . . . . ?
S3 Fe1 C2 O2 172(8) . . . . ?
Fe2 Fe1 C2 O2 -131(8) . . . . ?
C2 Fe1 C3 O3 132(6) . . . . ?
C1 Fe1 C3 O3 39(6) . . . . ?
S4 Fe1 C3 O3 -76(6) . . . . ?
S3 Fe1 C3 O3 -125(6) . . . . ?
Fe2 Fe1 C3 O3 -132(6) . . . . ?
C6 Fe2 C4 O4 -148(5) . . . . ?
C5 Fe2 C4 O4 118(5) . . . . ?
S3 Fe2 C4 O4 6(5) . . . . ?
S4 Fe2 C4 O4 -49(6) . . . . ?
Fe1 Fe2 C4 O4 -51(5) . . . . ?
C4 Fe2 C5 O5 54(3) . . . . ?
C6 Fe2 C5 O5 -39(3) . . . . ?
S3 Fe2 C5 O5 142(3) . . . . ?
S4 Fe2 C5 O5 -131(3) . . . . ?
Fe1 Fe2 C5 O5 -164(2) . . . . ?
C4 Fe2 C6 O6 -17(13) . . . . ?
C5 Fe2 C6 O6 76(13) . . . . ?
S3 Fe2 C6 O6 -105(13) . . . . ?
S4 Fe2 C6 O6 -176(100) . . . . ?
Fe1 Fe2 C6 O6 -119(13) . . . . ?
C4 Fe2 S3 C7 155.69(10) . . . . ?
C6 Fe2 S3 C7 -115.84(19) . . . . ?
C5 Fe2 S3 C7 63.39(10) . . . . ?
S4 Fe2 S3 C7 -41.98(6) . . . . ?
Fe1 Fe2 S3 C7 -99.64(6) . . . . ?
C4 Fe2 S3 Fe1 -104.67(8) . . . . ?
C6 Fe2 S3 Fe1 -16.20(18) . . . . ?
C5 Fe2 S3 Fe1 163.03(9) . . . . ?
S4 Fe2 S3 Fe1 57.66(3) . . . . ?
C3 Fe1 S3 C7 92.3(3) . . . . ?
C2 Fe1 S3 C7 -165.41(11) . . . . ?
C1 Fe1 S3 C7 -71.20(10) . . . . ?
S4 Fe1 S3 C7 42.50(6) . . . . ?
Fe2 Fe1 S3 C7 100.31(7) . . . . ?
C3 Fe1 S3 Fe2 -8.0(2) . . . . ?
C2 Fe1 S3 Fe2 94.28(10) . . . . ?
C1 Fe1 S3 Fe2 -171.51(7) . . . . ?
S4 Fe1 S3 Fe2 -57.81(3) . . . . ?
C3 Fe1 S4 C8 151.92(12) . . . . ?
C2 Fe1 S4 C8 -120.85(19) . . . . ?
C1 Fe1 S4 C8 60.56(11) . . . . ?
S3 Fe1 S4 C8 -42.49(6) . . . . ?
Fe2 Fe1 S4 C8 -100.08(7) . . . . ?
C3 Fe1 S4 Fe2 -108.00(11) . . . . ?
C2 Fe1 S4 Fe2 -20.77(17) . . . . ?
C1 Fe1 S4 Fe2 160.64(9) . . . . ?
S3 Fe1 S4 Fe2 57.60(4) . . . . ?
C4 Fe2 S4 C8 98.1(2) . . . . ?
C6 Fe2 S4 C8 -163.09(11) . . . . ?
C5 Fe2 S4 C8 -68.29(11) . . . . ?
S3 Fe2 S4 C8 42.53(6) . . . . ?
Fe1 Fe2 S4 C8 100.34(6) . . . . ?
C4 Fe2 S4 Fe1 -2.3(2) . . . . ?
C6 Fe2 S4 Fe1 96.57(10) . . . . ?
C5 Fe2 S4 Fe1 -168.63(9) . . . . ?
S3 Fe2 S4 Fe1 -57.80(3) . . . . ?
Fe2 S3 C7 C8 33.06(13) . . . . ?
Fe1 S3 C7 C8 -34.26(13) . . . . ?
Fe2 S3 C7 B9 -107.59(15) . . . . ?
Fe1 S3 C7 B9 -174.91(14) . . . . ?
Fe2 S3 C7 B10 174.27(13) . . . . ?
Fe1 S3 C7 B10 106.95(15) . . . . ?
Fe2 S3 C7 B8 -35.58(13) . . . . ?
Fe1 S3 C7 B8 -102.90(12) . . . . ?
Fe2 S3 C7 B5 101.93(12) . . . . ?
Fe1 S3 C7 B5 34.61(13) . . . . ?
B9 C7 C8 B12 0.5(2) . . . . ?
B10 C7 C8 B12 67.83(19) . . . . ?
B8 C7 C8 B12 -37.40(15) . . . . ?
B5 C7 C8 B12 105.42(17) . . . . ?
S3 C7 C8 B12 -145.58(13) . . . . ?
B9 C7 C8 B11 -67.52(19) . . . . ?
B10 C7 C8 B11 -0.2(2) . . . . ?
B8 C7 C8 B11 -105.40(16) . . . . ?
B5 C7 C8 B11 37.42(15) . . . . ?
S3 C7 C8 B11 146.42(13) . . . . ?
B9 C7 C8 B8 37.88(14) . . . . ?
B10 C7 C8 B8 105.23(16) . . . . ?
B5 C7 C8 B8 142.83(14) . . . . ?
S3 C7 C8 B8 -108.18(13) . . . . ?
B9 C7 C8 B5 -104.95(17) . . . . ?
B10 C7 C8 B5 -37.59(15) . . . . ?
B8 C7 C8 B5 -142.83(14) . . . . ?
S3 C7 C8 B5 109.00(14) . . . . ?
B9 C7 C8 S4 146.77(13) . . . . ?
B10 C7 C8 S4 -145.87(13) . . . . ?
B8 C7 C8 S4 108.89(13) . . . . ?
B5 C7 C8 S4 -108.28(14) . . . . ?
S3 C7 C8 S4 0.72(16) . . . . ?
Fe1 S4 C8 C7 33.28(13) . . . . ?
Fe2 S4 C8 C7 -34.10(13) . . . . ?
Fe1 S4 C8 B12 174.29(14) . . . . ?
Fe2 S4 C8 B12 106.91(15) . . . . ?
Fe1 S4 C8 B11 -106.98(15) . . . . ?
Fe2 S4 C8 B11 -174.37(14) . . . . ?
Fe1 S4 C8 B8 102.01(12) . . . . ?
Fe2 S4 C8 B8 34.62(13) . . . . ?
Fe1 S4 C8 B5 -35.36(12) . . . . ?
Fe2 S4 C8 B5 -102.74(12) . . . . ?
B6 B3 B4 B7 -138.95(16) . . . . ?
B9 B3 B4 B7 -37.89(16) . . . . ?
B10 B3 B4 B7 -101.29(18) . . . . ?
B6 B3 B4 B11 -37.77(16) . . . . ?
B9 B3 B4 B11 63.3(2) . . . . ?
B10 B3 B4 B11 -0.1(2) . . . . ?
B7 B3 B4 B11 101.19(18) . . . . ?
B9 B3 B4 B6 101.06(17) . . . . ?
B10 B3 B4 B6 37.67(15) . . . . ?
B7 B3 B4 B6 138.95(16) . . . . ?
B6 B3 B4 B12 -101.08(18) . . . . ?
B9 B3 B4 B12 0.0(2) . . . . ?
B10 B3 B4 B12 -63.4(2) . . . . ?
B7 B3 B4 B12 37.87(16) . . . . ?
C7 C8 B5 B6 98.28(16) . . . . ?
B12 C8 B5 B6 -5.8(2) . . . . ?
B11 C8 B5 B6 -41.80(15) . . . . ?
B8 C8 B5 B6 62.25(18) . . . . ?
S4 C8 B5 B6 -159.78(13) . . . . ?
B12 C8 B5 C7 -104.10(16) . . . . ?
B11 C8 B5 C7 -140.08(15) . . . . ?
B8 C8 B5 C7 -36.03(13) . . . . ?
S4 C8 B5 C7 101.94(13) . . . . ?
C7 C8 B5 B11 140.08(15) . . . . ?
B12 C8 B5 B11 35.99(16) . . . . ?
B8 C8 B5 B11 104.05(16) . . . . ?
S4 C8 B5 B11 -117.97(15) . . . . ?
C7 C8 B5 B10 34.71(12) . . . . ?
B12 C8 B5 B10 -69.38(18) . . . . ?
B11 C8 B5 B10 -105.37(16) . . . . ?
B8 C8 B5 B10 -1.32(17) . . . . ?
S4 C8 B5 B10 136.66(13) . . . . ?
B9 C7 B5 C8 103.36(16) . . . . ?
B10 C7 B5 C8 139.82(14) . . . . ?
B8 C7 B5 C8 35.71(14) . . . . ?
S3 C7 B5 C8 -102.55(13) . . . . ?
C8 C7 B5 B6 -98.89(15) . . . . ?
B9 C7 B5 B6 4.5(2) . . . . ?
B10 C7 B5 B6 40.93(15) . . . . ?
B8 C7 B5 B6 -63.18(19) . . . . ?
S3 C7 B5 B6 158.56(13) . . . . ?
C8 C7 B5 B11 -34.55(13) . . . . ?
B9 C7 B5 B11 68.81(19) . . . . ?
B10 C7 B5 B11 105.27(16) . . . . ?
B8 C7 B5 B11 1.16(19) . . . . ?
S3 C7 B5 B11 -137.10(13) . . . . ?
C8 C7 B5 B10 -139.82(14) . . . . ?
B9 C7 B5 B10 -36.46(15) . . . . ?
B8 C7 B5 B10 -104.11(16) . . . . ?
S3 C7 B5 B10 117.63(15) . . . . ?
C8 B5 B6 B3 -60.05(19) . . . . ?
C7 B5 B6 B3 -2.3(2) . . . . ?
B11 B5 B6 B3 -100.37(19) . . . . ?
B10 B5 B6 B3 37.51(16) . . . . ?
C8 B5 B6 B4 3.7(2) . . . . ?
C7 B5 B6 B4 61.51(19) . . . . ?
B11 B5 B6 B4 -36.57(16) . . . . ?
B10 B5 B6 B4 101.31(19) . . . . ?
C8 B5 B6 B10 -97.56(16) . . . . ?
C7 B5 B6 B10 -39.80(14) . . . . ?
B11 B5 B6 B10 -137.88(18) . . . . ?
C8 B5 B6 B11 40.32(14) . . . . ?
C7 B5 B6 B11 98.09(16) . . . . ?
B10 B5 B6 B11 137.88(18) . . . . ?
B9 B3 B6 B5 -0.5(2) . . . . ?
B10 B3 B6 B5 -37.63(15) . . . . ?
B7 B3 B6 B5 63.8(2) . . . . ?
B4 B3 B6 B5 100.46(17) . . . . ?
B9 B3 B6 B4 -100.93(18) . . . . ?
B10 B3 B6 B4 -138.09(16) . . . . ?
B7 B3 B6 B4 -36.66(15) . . . . ?
B9 B3 B6 B10 37.16(15) . . . . ?
B7 B3 B6 B10 101.43(17) . . . . ?
B4 B3 B6 B10 138.09(16) . . . . ?
B9 B3 B6 B11 -63.8(2) . . . . ?
B10 B3 B6 B11 -100.91(16) . . . . ?
B7 B3 B6 B11 0.5(2) . . . . ?
B4 B3 B6 B11 37.18(15) . . . . ?
B7 B4 B6 B5 -64.7(2) . . . . ?
B11 B4 B6 B5 36.69(15) . . . . ?
B3 B4 B6 B5 -101.44(17) . . . . ?
B12 B4 B6 B5 -0.7(2) . . . . ?
B7 B4 B6 B3 36.75(15) . . . . ?
B11 B4 B6 B3 138.13(16) . . . . ?
B12 B4 B6 B3 100.74(18) . . . . ?
B7 B4 B6 B10 -0.8(2) . . . . ?
B11 B4 B6 B10 100.56(17) . . . . ?
B3 B4 B6 B10 -37.57(15) . . . . ?
B12 B4 B6 B10 63.2(2) . . . . ?
B7 B4 B6 B11 -101.38(18) . . . . ?
B3 B4 B6 B11 -138.13(16) . . . . ?
B12 B4 B6 B11 -37.39(16) . . . . ?
B11 B4 B7 B8 0.0(2) . . . . ?
B6 B4 B7 B8 64.2(2) . . . . ?
B3 B4 B7 B8 100.74(18) . . . . ?
B12 B4 B7 B8 -37.16(16) . . . . ?
B11 B4 B7 B3 -100.79(18) . . . . ?
B6 B4 B7 B3 -36.53(15) . . . . ?
B12 B4 B7 B3 -137.91(16) . . . . ?
B11 B4 B7 B12 37.11(16) . . . . ?
B6 B4 B7 B12 101.38(17) . . . . ?
B3 B4 B7 B12 137.91(16) . . . . ?
B11 B4 B7 B9 -63.6(2) . . . . ?
B6 B4 B7 B9 0.7(2) . . . . ?
B3 B4 B7 B9 37.23(15) . . . . ?
B12 B4 B7 B9 -100.68(17) . . . . ?
B6 B3 B7 B8 -64.3(2) . . . . ?
B9 B3 B7 B8 36.80(16) . . . . ?
B10 B3 B7 B8 -0.4(2) . . . . ?
B4 B3 B7 B8 -101.20(18) . . . . ?
B6 B3 B7 B4 36.87(15) . . . . ?
B9 B3 B7 B4 138.00(17) . . . . ?
B10 B3 B7 B4 100.79(18) . . . . ?
B6 B3 B7 B12 -0.8(2) . . . . ?
B9 B3 B7 B12 100.30(17) . . . . ?
B10 B3 B7 B12 63.1(2) . . . . ?
B4 B3 B7 B12 -37.69(15) . . . . ?
B6 B3 B7 B9 -101.13(17) . . . . ?
B10 B3 B7 B9 -37.21(15) . . . . ?
B4 B3 B7 B9 -138.00(17) . . . . ?
C7 C8 B8 B7 -98.88(16) . . . . ?
B12 C8 B8 B7 41.44(15) . . . . ?
B11 C8 B8 B7 4.9(2) . . . . ?
B5 C8 B8 B7 -62.84(19) . . . . ?
S4 C8 B8 B7 159.42(13) . . . . ?
B12 C8 B8 C7 140.32(15) . . . . ?
B11 C8 B8 C7 103.79(16) . . . . ?
B5 C8 B8 C7 36.04(13) . . . . ?
S4 C8 B8 C7 -101.70(13) . . . . ?
C7 C8 B8 B12 -140.32(15) . . . . ?
B11 C8 B8 B12 -36.53(15) . . . . ?
B5 C8 B8 B12 -104.28(16) . . . . ?
S4 C8 B8 B12 117.98(15) . . . . ?
C7 C8 B8 B9 -34.83(13) . . . . ?
B12 C8 B8 B9 105.49(17) . . . . ?
B11 C8 B8 B9 68.96(18) . . . . ?
B5 C8 B8 B9 1.21(18) . . . . ?
S4 C8 B8 B9 -136.53(13) . . . . ?
B4 B7 B8 C8 -2.8(2) . . . . ?
B3 B7 B8 C8 61.0(2) . . . . ?
B12 B7 B8 C8 -39.98(15) . . . . ?
B9 B7 B8 C8 97.53(16) . . . . ?
B4 B7 B8 C7 -60.7(2) . . . . ?
B3 B7 B8 C7 3.1(2) . . . . ?
B12 B7 B8 C7 -97.85(16) . . . . ?
B9 B7 B8 C7 39.66(14) . . . . ?
B4 B7 B8 B12 37.19(16) . . . . ?
B3 B7 B8 B12 100.98(19) . . . . ?
B9 B7 B8 B12 137.51(18) . . . . ?
B4 B7 B8 B9 -100.32(19) . . . . ?
B3 B7 B8 B9 -36.53(16) . . . . ?
B12 B7 B8 B9 -137.51(18) . . . . ?
B9 C7 B8 C8 -139.51(14) . . . . ?
B10 C7 B8 C8 -103.35(15) . . . . ?
B5 C7 B8 C8 -35.73(14) . . . . ?
S3 C7 B8 C8 102.83(13) . . . . ?
C8 C7 B8 B7 98.36(16) . . . . ?
B9 C7 B8 B7 -41.15(15) . . . . ?
B10 C7 B8 B7 -5.0(2) . . . . ?
B5 C7 B8 B7 62.62(19) . . . . ?
S3 C7 B8 B7 -158.81(13) . . . . ?
C8 C7 B8 B12 34.25(13) . . . . ?
B9 C7 B8 B12 -105.25(16) . . . . ?
B10 C7 B8 B12 -69.10(18) . . . . ?
B5 C7 B8 B12 -1.48(19) . . . . ?
S3 C7 B8 B12 137.09(13) . . . . ?
C8 C7 B8 B9 139.51(14) . . . . ?
B10 C7 B8 B9 36.16(15) . . . . ?
B5 C7 B8 B9 103.78(17) . . . . ?
S3 C7 B8 B9 -117.66(15) . . . . ?
C8 C7 B9 B8 -38.10(14) . . . . ?
B10 C7 B9 B8 -142.02(15) . . . . ?
B5 C7 B9 B8 -105.80(16) . . . . ?
S3 C7 B9 B8 102.78(16) . . . . ?
C8 C7 B9 B10 103.92(15) . . . . ?
B8 C7 B9 B10 142.02(15) . . . . ?
B5 C7 B9 B10 36.22(14) . . . . ?
S3 C7 B9 B10 -115.20(16) . . . . ?
C8 C7 B9 B3 62.99(19) . . . . ?
B10 C7 B9 B3 -40.93(15) . . . . ?
B8 C7 B9 B3 101.10(17) . . . . ?
B5 C7 B9 B3 -4.7(2) . . . . ?
S3 C7 B9 B3 -156.13(14) . . . . ?
C8 C7 B9 B7 0.9(2) . . . . ?
B10 C7 B9 B7 -102.98(17) . . . . ?
B8 C7 B9 B7 39.04(15) . . . . ?
B5 C7 B9 B7 -66.75(19) . . . . ?
S3 C7 B9 B7 141.82(14) . . . . ?
C8 B8 B9 C7 33.43(12) . . . . ?
B7 B8 B9 C7 134.09(16) . . . . ?
B12 B8 B9 C7 94.78(16) . . . . ?
C8 B8 B9 B10 -0.59(18) . . . . ?
B7 B8 B9 B10 100.07(17) . . . . ?
C7 B8 B9 B10 -34.02(13) . . . . ?
B12 B8 B9 B10 60.75(19) . . . . ?
C8 B8 B9 B3 -64.24(18) . . . . ?
B7 B8 B9 B3 36.43(16) . . . . ?
C7 B8 B9 B3 -97.67(17) . . . . ?
B12 B8 B9 B3 -2.9(2) . . . . ?
C8 B8 B9 B7 -100.66(16) . . . . ?
C7 B8 B9 B7 -134.09(16) . . . . ?
B12 B8 B9 B7 -39.32(16) . . . . ?
B6 B3 B9 C7 3.1(2) . . . . ?
B10 B3 B9 C7 40.41(14) . . . . ?
B7 B3 B9 C7 -98.10(17) . . . . ?
B4 B3 B9 C7 -60.6(2) . . . . ?
B6 B3 B9 B8 65.5(2) . . . . ?
B10 B3 B9 B8 102.80(17) . . . . ?
B7 B3 B9 B8 -35.71(15) . . . . ?
B4 B3 B9 B8 1.7(2) . . . . ?
B6 B3 B9 B10 -37.34(15) . . . . ?
B7 B3 B9 B10 -138.50(16) . . . . ?
B4 B3 B9 B10 -101.05(18) . . . . ?
B6 B3 B9 B7 101.16(18) . . . . ?
B10 B3 B9 B7 138.50(16) . . . . ?
B4 B3 B9 B7 37.45(16) . . . . ?
B8 B7 B9 C7 -39.83(14) . . . . ?
B4 B7 B9 C7 61.5(2) . . . . ?
B3 B7 B9 C7 99.08(17) . . . . ?
B12 B7 B9 C7 -1.9(2) . . . . ?
B4 B7 B9 B8 101.32(18) . . . . ?
B3 B7 B9 B8 138.91(17) . . . . ?
B12 B7 B9 B8 37.91(16) . . . . ?
B8 B7 B9 B10 -101.64(16) . . . . ?
B4 B7 B9 B10 -0.3(2) . . . . ?
B3 B7 B9 B10 37.28(15) . . . . ?
B12 B7 B9 B10 -63.7(2) . . . . ?
B8 B7 B9 B3 -138.91(17) . . . . ?
B4 B7 B9 B3 -37.59(16) . . . . ?
B12 B7 B9 B3 -101.01(19) . . . . ?
C8 C7 B10 B5 37.89(14) . . . . ?
B9 C7 B10 B5 141.59(15) . . . . ?
B8 C7 B10 B5 105.63(16) . . . . ?
S3 C7 B10 B5 -103.52(16) . . . . ?
C8 C7 B10 B9 -103.71(16) . . . . ?
B8 C7 B10 B9 -35.97(15) . . . . ?
B5 C7 B10 B9 -141.59(15) . . . . ?
S3 C7 B10 B9 114.88(16) . . . . ?
C8 C7 B10 B3 -63.10(18) . . . . ?
B9 C7 B10 B3 40.61(15) . . . . ?
B8 C7 B10 B3 4.6(2) . . . . ?
B5 C7 B10 B3 -100.98(16) . . . . ?
S3 C7 B10 B3 155.50(14) . . . . ?
C8 C7 B10 B6 -1.4(2) . . . . ?
B9 C7 B10 B6 102.32(17) . . . . ?
B8 C7 B10 B6 66.35(19) . . . . ?
B5 C7 B10 B6 -39.27(14) . . . . ?
S3 C7 B10 B6 -142.80(15) . . . . ?
C8 B5 B10 C7 -33.19(11) . . . . ?
B6 B5 B10 C7 -133.96(16) . . . . ?
B11 B5 B10 C7 -94.86(16) . . . . ?
C8 B5 B10 B9 0.86(17) . . . . ?
B6 B5 B10 B9 -99.90(17) . . . . ?
C7 B5 B10 B9 34.05(13) . . . . ?
B11 B5 B10 B9 -60.81(19) . . . . ?
C8 B5 B10 B3 63.93(17) . . . . ?
B6 B5 B10 B3 -36.83(15) . . . . ?
C7 B5 B10 B3 97.12(16) . . . . ?
B11 B5 B10 B3 2.3(2) . . . . ?
C8 B5 B10 B6 100.76(16) . . . . ?
C7 B5 B10 B6 133.96(16) . . . . ?
B11 B5 B10 B6 39.10(16) . . . . ?
B8 B9 B10 C7 34.26(13) . . . . ?
B3 B9 B10 C7 133.16(16) . . . . ?
B7 B9 B10 C7 96.05(16) . . . . ?
C7 B9 B10 B5 -34.43(13) . . . . ?
B8 B9 B10 B5 -0.17(19) . . . . ?
B3 B9 B10 B5 98.73(17) . . . . ?
B7 B9 B10 B5 61.62(19) . . . . ?
C7 B9 B10 B3 -133.16(16) . . . . ?
B8 B9 B10 B3 -98.90(17) . . . . ?
B7 B9 B10 B3 -37.11(15) . . . . ?
C7 B9 B10 B6 -96.25(15) . . . . ?
B8 B9 B10 B6 -61.98(19) . . . . ?
B3 B9 B10 B6 36.91(15) . . . . ?
B7 B9 B10 B6 -0.20(19) . . . . ?
B6 B3 B10 C7 98.42(15) . . . . ?
B9 B3 B10 C7 -40.04(14) . . . . ?
B7 B3 B10 C7 -2.5(2) . . . . ?
B4 B3 B10 C7 60.8(2) . . . . ?
B6 B3 B10 B5 36.32(14) . . . . ?
B9 B3 B10 B5 -102.14(16) . . . . ?
B7 B3 B10 B5 -64.6(2) . . . . ?
B4 B3 B10 B5 -1.3(2) . . . . ?
B6 B3 B10 B9 138.46(16) . . . . ?
B7 B3 B10 B9 37.56(16) . . . . ?
B4 B3 B10 B9 100.85(18) . . . . ?
B9 B3 B10 B6 -138.46(16) . . . . ?
B7 B3 B10 B6 -100.90(18) . . . . ?
B4 B3 B10 B6 -37.61(16) . . . . ?
B5 B6 B10 C7 39.89(14) . . . . ?
B3 B6 B10 C7 -98.31(17) . . . . ?
B4 B6 B10 C7 -60.65(19) . . . . ?
B11 B6 B10 C7 2.3(2) . . . . ?
B3 B6 B10 B5 -138.20(17) . . . . ?
B4 B6 B10 B5 -100.54(17) . . . . ?
B11 B6 B10 B5 -37.55(16) . . . . ?
B5 B6 B10 B9 101.17(16) . . . . ?
B3 B6 B10 B9 -37.03(15) . . . . ?
B4 B6 B10 B9 0.6(2) . . . . ?
B11 B6 B10 B9 63.6(2) . . . . ?
B5 B6 B10 B3 138.20(17) . . . . ?
B4 B6 B10 B3 37.66(16) . . . . ?
B11 B6 B10 B3 100.65(19) . . . . ?
C7 C8 B11 B5 -37.88(15) . . . . ?
B12 C8 B11 B5 -142.43(16) . . . . ?
B8 C8 B11 B5 -106.19(16) . . . . ?
S4 C8 B11 B5 102.12(16) . . . . ?
C7 C8 B11 B12 104.55(16) . . . . ?
B8 C8 B11 B12 36.24(15) . . . . ?
B5 C8 B11 B12 142.43(16) . . . . ?
S4 C8 B11 B12 -115.45(16) . . . . ?
C7 C8 B11 B4 63.45(19) . . . . ?
B12 C8 B11 B4 -41.10(16) . . . . ?
B8 C8 B11 B4 -4.9(2) . . . . ?
B5 C8 B11 B4 101.33(17) . . . . ?
S4 C8 B11 B4 -156.54(14) . . . . ?
C7 C8 B11 B6 1.6(2) . . . . ?
B12 C8 B11 B6 -102.92(18) . . . . ?
B8 C8 B11 B6 -66.7(2) . . . . ?
B5 C8 B11 B6 39.51(15) . . . . ?
S4 C8 B11 B6 141.64(15) . . . . ?
B6 B5 B11 C8 133.44(17) . . . . ?
C7 B5 B11 C8 33.01(12) . . . . ?
B10 B5 B11 C8 94.66(16) . . . . ?
C8 B5 B11 B12 -33.36(14) . . . . ?
B6 B5 B11 B12 100.07(18) . . . . ?
C7 B5 B11 B12 -0.35(19) . . . . ?
B10 B5 B11 B12 61.30(19) . . . . ?
C8 B5 B11 B4 -97.00(18) . . . . ?
B6 B5 B11 B4 36.44(16) . . . . ?
C7 B5 B11 B4 -63.98(19) . . . . ?
B10 B5 B11 B4 -2.3(2) . . . . ?
C8 B5 B11 B6 -133.44(17) . . . . ?
C7 B5 B11 B6 -100.42(17) . . . . ?
B10 B5 B11 B6 -38.77(16) . . . . ?
B7 B4 B11 C8 2.9(2) . . . . ?
B6 B4 B11 C8 -97.96(16) . . . . ?
B3 B4 B11 C8 -60.7(2) . . . . ?
B12 B4 B11 C8 40.25(14) . . . . ?
B7 B4 B11 B5 65.0(2) . . . . ?
B6 B4 B11 B5 -35.79(15) . . . . ?
B3 B4 B11 B5 1.5(2) . . . . ?
B12 B4 B11 B5 102.42(17) . . . . ?
B7 B4 B11 B12 -37.38(16) . . . . ?
B6 B4 B11 B12 -138.21(16) . . . . ?
B3 B4 B11 B12 -100.96(18) . . . . ?
B7 B4 B11 B6 100.83(19) . . . . ?
B3 B4 B11 B6 37.25(16) . . . . ?
B12 B4 B11 B6 138.21(16) . . . . ?
B5 B6 B11 C8 -40.23(15) . . . . ?
B3 B6 B11 C8 61.08(19) . . . . ?
B4 B6 B11 C8 98.61(17) . . . . ?
B10 B6 B11 C8 -2.4(2) . . . . ?
B3 B6 B11 B5 101.32(16) . . . . ?
B4 B6 B11 B5 138.84(17) . . . . ?
B10 B6 B11 B5 37.81(16) . . . . ?
B5 B6 B11 B12 -101.33(16) . . . . ?
B3 B6 B11 B12 0.0(2) . . . . ?
B4 B6 B11 B12 37.51(15) . . . . ?
B10 B6 B11 B12 -63.5(2) . . . . ?
B5 B6 B11 B4 -138.84(17) . . . . ?
B3 B6 B11 B4 -37.52(15) . . . . ?
B10 B6 B11 B4 -101.03(19) . . . . ?
C7 C8 B12 B8 37.74(14) . . . . ?
B11 C8 B12 B8 141.81(15) . . . . ?
B5 C8 B12 B8 106.20(16) . . . . ?
S4 C8 B12 B8 -102.92(16) . . . . ?
C7 C8 B12 B11 -104.07(16) . . . . ?
B8 C8 B12 B11 -141.81(15) . . . . ?
B5 C8 B12 B11 -35.61(15) . . . . ?
S4 C8 B12 B11 115.27(16) . . . . ?
C7 C8 B12 B4 -63.19(19) . . . . ?
B11 C8 B12 B4 40.88(15) . . . . ?
B8 C8 B12 B4 -100.93(17) . . . . ?
B5 C8 B12 B4 5.3(2) . . . . ?
S4 C8 B12 B4 156.15(14) . . . . ?
C7 C8 B12 B7 -1.7(2) . . . . ?
B11 C8 B12 B7 102.40(17) . . . . ?
B8 C8 B12 B7 -39.41(15) . . . . ?
B5 C8 B12 B7 66.79(19) . . . . ?
S4 C8 B12 B7 -142.33(15) . . . . ?
B7 B8 B12 C8 -133.63(17) . . . . ?
C7 B8 B12 C8 -32.87(12) . . . . ?
B9 B8 B12 C8 -94.29(16) . . . . ?
C8 B8 B12 B11 34.04(14) . . . . ?
B7 B8 B12 B11 -99.59(18) . . . . ?
C7 B8 B12 B11 1.17(19) . . . . ?
B9 B8 B12 B11 -60.2(2) . . . . ?
C8 B8 B12 B4 97.15(17) . . . . ?
B7 B8 B12 B4 -36.48(16) . . . . ?
C7 B8 B12 B4 64.28(18) . . . . ?
B9 B8 B12 B4 2.9(2) . . . . ?
C8 B8 B12 B7 133.63(17) . . . . ?
C7 B8 B12 B7 100.76(16) . . . . ?
B9 B8 B12 B7 39.34(17) . . . . ?
B5 B11 B12 C8 33.79(14) . . . . ?
B4 B11 B12 C8 132.82(16) . . . . ?
B6 B11 B12 C8 95.55(16) . . . . ?
C8 B11 B12 B8 -34.32(14) . . . . ?
B5 B11 B12 B8 -0.5(2) . . . . ?
B4 B11 B12 B8 98.50(18) . . . . ?
B6 B11 B12 B8 61.23(19) . . . . ?
C8 B11 B12 B4 -132.82(16) . . . . ?
B5 B11 B12 B4 -99.03(17) . . . . ?
B6 B11 B12 B4 -37.28(15) . . . . ?
C8 B11 B12 B7 -96.04(16) . . . . ?
B5 B11 B12 B7 -62.25(19) . . . . ?
B4 B11 B12 B7 36.78(15) . . . . ?
B6 B11 B12 B7 -0.49(19) . . . . ?
B7 B4 B12 C8 98.08(17) . . . . ?
B11 B4 B12 C8 -40.44(14) . . . . ?
B6 B4 B12 C8 -2.7(2) . . . . ?
B3 B4 B12 C8 60.4(2) . . . . ?
B7 B4 B12 B8 35.97(15) . . . . ?
B11 B4 B12 B8 -102.54(16) . . . . ?
B6 B4 B12 B8 -64.8(2) . . . . ?
B3 B4 B12 B8 -1.7(2) . . . . ?
B7 B4 B12 B11 138.51(16) . . . . ?
B6 B4 B12 B11 37.77(16) . . . . ?
B3 B4 B12 B11 100.83(19) . . . . ?
B11 B4 B12 B7 -138.51(16) . . . . ?
B6 B4 B12 B7 -100.75(19) . . . . ?
B3 B4 B12 B7 -37.69(16) . . . . ?
B8 B7 B12 C8 40.10(14) . . . . ?
B4 B7 B12 C8 -98.44(17) . . . . ?
B3 B7 B12 C8 -60.67(19) . . . . ?
B9 B7 B12 C8 2.2(2) . . . . ?
B4 B7 B12 B8 -138.54(17) . . . . ?
B3 B7 B12 B8 -100.76(17) . . . . ?
B9 B7 B12 B8 -37.93(16) . . . . ?
B8 B7 B12 B11 101.58(16) . . . . ?
B4 B7 B12 B11 -36.96(15) . . . . ?
B3 B7 B12 B11 0.81(19) . . . . ?
B9 B7 B12 B11 63.6(2) . . . . ?
B8 B7 B12 B4 138.54(17) . . . . ?
B3 B7 B12 B4 37.78(15) . . . . ?
B9 B7 B12 B4 100.61(19) . . . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         0.559
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.078