#------------------------------------------------------------------------------
#$Date: 2016-03-21 10:44:17 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178665 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/76/4077651.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_4077651
loop_
_publ_author_name
'Ding, Li'
'Fabrizi de Biani, Fabrizia'
'Bolte, Michael'
'Zanello, Piero'
'Wagner, Matthias'
_publ_section_title
;
 Reactivity of Ferrocenylboranes:  Rearrangements versus Electron
 Transfer Reactions
;
_journal_issue                   26
_journal_name_full               Organometallics
_journal_page_first              5763
_journal_paper_doi               10.1021/om000727w
_journal_volume                  19
_journal_year                    2000
_chemical_formula_sum            'C38 H44 B2 Fe2 N4 O4 S2'
_chemical_formula_weight         818.21
_chemical_name_systematic        ?
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.40(1)
_cell_angle_beta                 97.98(1)
_cell_angle_gamma                106.12(1)
_cell_formula_units_Z            1
_cell_length_a                   8.284(1)
_cell_length_b                   10.362(1)
_cell_length_c                   11.887(1)
_cell_measurement_reflns_used    6457
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      1
_cell_volume                     948.65(18)
_computing_cell_refinement       'Siemens SMART'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SAINT'
_computing_molecular_graphics    'XP (Siemens XTL-Plus)'
_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 CCD three-circle diffractometer'
_diffrn_measurement_method       ω
_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  0.0671
_diffrn_reflns_av_sigmaI/netI    0.0678
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11673
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.77
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  720
_diffrn_standards_number         174
_exptl_absorpt_coefficient_mu    0.920
_exptl_absorpt_correction_T_max  0.9136
_exptl_absorpt_correction_T_min  0.7097
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            orange-yellow
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             426
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.520
_refine_diff_density_min         -0.888
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3333
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0962
_refine_ls_R_factor_gt           0.0660
_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)+(0.0873P)²+1.4261P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1618
_refine_ls_wR_factor_ref         0.1774
_reflns_number_gt                2480
_reflns_number_total             3333
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            om000727w.cif
_cod_data_source_block           3b_(wa11)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        948.65(17)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4077651
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.32744(9) 0.78227(7) 0.71257(6) 0.0317(3) Uani 1 1 d . . .
B1 B 0.7418(7) 0.8958(5) 0.6947(5) 0.0297(12) Uani 1 1 d . . .
O1 O 0.8341(4) 0.8358(3) 0.7806(3) 0.0299(8) Uani 1 1 d . . .
C1 C 0.7161(7) 0.8077(5) 0.5638(4) 0.0380(12) Uani 1 1 d . . .
H1A H 0.8260 0.7972 0.5497 0.057 Uiso 1 1 calc R . .
H1B H 0.6739 0.8560 0.5076 0.057 Uiso 1 1 calc R . .
H1C H 0.6330 0.7168 0.5551 0.057 Uiso 1 1 calc R . .
C11 C 0.9132(6) 0.9159(5) 0.8883(4) 0.0279(11) Uani 1 1 d . . .
C12 C 0.9875(6) 1.0618(5) 0.9053(4) 0.0273(10) Uani 1 1 d . . .
C16 C 0.9291(6) 0.8569(5) 0.9846(4) 0.0275(10) Uani 1 1 d . . .
H16 H 0.8829 0.7602 0.9757 0.033 Uiso 1 1 calc R . .
N21 N 0.9817(5) 1.1227(4) 0.8057(3) 0.0284(9) Uani 1 1 d . . .
N22 N 0.8779(5) 1.0486(4) 0.7021(3) 0.0301(9) Uani 1 1 d . . .
C23 C 0.9067(7) 1.1267(5) 0.6230(5) 0.0355(12) Uani 1 1 d . . .
H23 H 0.8529 1.1002 0.5432 0.043 Uiso 1 1 calc R . .
C24 C 1.0289(7) 1.2540(5) 0.6766(5) 0.0386(12) Uani 1 1 d . . .
H24 H 1.0712 1.3288 0.6408 0.046 Uiso 1 1 calc R . .
C25 C 1.0752(7) 1.2490(5) 0.7914(5) 0.0361(12) Uani 1 1 d . . .
H25 H 1.1565 1.3197 0.8498 0.043 Uiso 1 1 calc R . .
C31 C 0.5726(6) 0.9232(4) 0.7330(4) 0.0280(11) Uani 1 1 d . . .
C32 C 0.5155(6) 0.9183(5) 0.8425(4) 0.0302(11) Uani 1 1 d . . .
H32 H 0.5736 0.8955 0.9074 0.036 Uiso 1 1 calc R . .
C33 C 0.3590(6) 0.9525(5) 0.8389(5) 0.0358(12) Uani 1 1 d . . .
H33 H 0.2963 0.9564 0.8998 0.043 Uiso 1 1 calc R . .
C34 C 0.3146(7) 0.9800(5) 0.7258(5) 0.0390(13) Uani 1 1 d . . .
H34 H 0.2171 1.0055 0.6984 0.047 Uiso 1 1 calc R . .
C35 C 0.4442(7) 0.9619(5) 0.6620(5) 0.0369(12) Uani 1 1 d . . .
H35 H 0.4458 0.9736 0.5845 0.044 Uiso 1 1 calc R . .
C41 C 0.3333(7) 0.5878(5) 0.6405(5) 0.0444(14) Uani 1 1 d . . .
H41 H 0.4296 0.5649 0.6186 0.053 Uiso 1 1 calc R . .
C42 C 0.2865(8) 0.5910(5) 0.7530(5) 0.0517(16) Uani 1 1 d . . .
H42 H 0.3458 0.5700 0.8184 0.062 Uiso 1 1 calc R . .
C43 C 0.1348(9) 0.6317(6) 0.7484(7) 0.064(2) Uani 1 1 d . . .
H43 H 0.0763 0.6443 0.8106 0.077 Uiso 1 1 calc R . .
C44 C 0.0874(8) 0.6497(7) 0.6345(7) 0.064(2) Uani 1 1 d . . .
H44 H -0.0105 0.6745 0.6067 0.077 Uiso 1 1 calc R . .
C45 C 0.2103(8) 0.6248(6) 0.5684(6) 0.0521(16) Uani 1 1 d . . .
H45 H 0.2098 0.6317 0.4897 0.063 Uiso 1 1 calc R . .
S1 S 0.5924(4) 0.4063(3) 0.8926(3) 0.0608(11) Uani 0.551(4) 1 d P A 1
O1S O 0.6646(13) 0.5316(8) 0.9844(8) 0.074(3) Uani 0.551(4) 1 d P A 1
S2 S 0.7864(5) 0.4093(4) 0.8813(3) 0.0566(12) Uani 0.449(4) 1 d P A 2
O2S O 0.8476(14) 0.5258(9) 0.9781(8) 0.065(3) Uani 0.449(4) 1 d P A 2
C1S C 0.6648(16) 0.2817(7) 0.9251(8) 0.126(4) Uani 1 1 d . . .
H1SA H 0.6227 0.2027 0.8607 0.189 Uiso 1 1 d R A .
H1SB H 0.6257 0.2560 0.9936 0.189 Uiso 0.551(4) 1 d PR A 1
H1SC H 0.7887 0.3128 0.9400 0.189 Uiso 0.551(4) 1 d PR A 1
H1SD H 0.7310 0.2618 0.9901 0.189 Uiso 0.449(4) 1 d PR A 2
H1SE H 0.5682 0.3061 0.9490 0.189 Uiso 0.449(4) 1 d PR A 2
C2S C 0.6726(13) 0.4443(12) 0.7690(9) 0.114(4) Uani 1 1 d . . .
H2SA H 0.6305 0.3630 0.7069 0.171 Uiso 1 1 d R A .
H2SB H 0.6340 0.5177 0.7453 0.171 Uiso 0.551(4) 1 d PR A 1
H2SC H 0.7966 0.4731 0.7861 0.171 Uiso 0.551(4) 1 d PR A 1
H2SD H 0.7446 0.5203 0.7432 0.171 Uiso 0.449(4) 1 d PR A 2
H2SE H 0.5761 0.4690 0.7928 0.171 Uiso 0.449(4) 1 d PR A 2
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'
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'
Fe Fe 0.3463 0.8444 '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'
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
C43 Fe1 C32 121.4(3) . .
C43 Fe1 C33 104.6(2) . .
C32 Fe1 C33 40.9(2) . .
C43 Fe1 C34 120.8(3) . .
C32 Fe1 C34 68.4(2) . .
C33 Fe1 C34 40.9(2) . .
C43 Fe1 C44 40.2(3) . .
C32 Fe1 C44 157.5(3) . .
C33 Fe1 C44 121.5(2) . .
C34 Fe1 C44 107.5(3) . .
C43 Fe1 C42 40.7(3) . .
C32 Fe1 C42 106.9(2) . .
C33 Fe1 C42 120.6(2) . .
C34 Fe1 C42 156.7(2) . .
C44 Fe1 C42 67.6(3) . .
C43 Fe1 C45 68.1(3) . .
C32 Fe1 C45 160.0(2) . .
C33 Fe1 C45 158.6(2) . .
C34 Fe1 C45 124.1(2) . .
C44 Fe1 C45 40.2(3) . .
C42 Fe1 C45 67.9(3) . .
C43 Fe1 C35 158.2(3) . .
C32 Fe1 C35 67.7(2) . .
C33 Fe1 C35 68.4(2) . .
C34 Fe1 C35 40.6(2) . .
C44 Fe1 C35 124.5(3) . .
C42 Fe1 C35 160.7(2) . .
C45 Fe1 C35 110.4(2) . .
C43 Fe1 C41 68.4(2) . .
C32 Fe1 C41 123.7(2) . .
C33 Fe1 C41 158.1(2) . .
C34 Fe1 C41 160.5(2) . .
C44 Fe1 C41 67.4(3) . .
C42 Fe1 C41 40.8(2) . .
C45 Fe1 C41 39.9(2) . .
C35 Fe1 C41 125.4(2) . .
C43 Fe1 C31 158.3(3) . .
C32 Fe1 C31 40.82(19) . .
C33 Fe1 C31 69.48(19) . .
C34 Fe1 C31 69.15(19) . .
C44 Fe1 C31 160.4(3) . .
C42 Fe1 C31 123.1(2) . .
C45 Fe1 C31 124.6(2) . .
C35 Fe1 C31 40.7(2) . .
C41 Fe1 C31 108.9(2) . .
O1 B1 C31 112.6(4) . .
O1 B1 C1 110.0(4) . .
C31 B1 C1 116.2(4) . .
O1 B1 N22 103.9(4) . .
C31 B1 N22 106.1(4) . .
C1 B1 N22 106.9(4) . .
C11 O1 B1 118.7(4) . .
O1 C11 C16 120.6(4) . .
O1 C11 C12 121.6(4) . .
C16 C11 C12 117.7(4) . .
C16 C12 N21 120.3(4) 2_777 .
C16 C12 C11 121.4(4) 2_777 .
N21 C12 C11 118.3(4) . .
C11 C16 C12 120.9(4) . 2_777
N22 N21 C25 109.6(4) . .
N22 N21 C12 120.1(4) . .
C25 N21 C12 130.2(4) . .
C23 N22 N21 107.3(4) . .
C23 N22 B1 132.2(4) . .
N21 N22 B1 120.4(4) . .
N22 C23 C24 109.3(5) . .
C25 C24 C23 106.5(5) . .
N21 C25 C24 107.2(4) . .
C32 C31 C35 104.7(4) . .
C32 C31 B1 129.4(4) . .
C35 C31 B1 125.8(4) . .
C32 C31 Fe1 67.7(3) . .
C35 C31 Fe1 68.5(3) . .
B1 C31 Fe1 128.5(3) . .
C33 C32 C31 110.4(4) . .
C33 C32 Fe1 69.6(3) . .
C31 C32 Fe1 71.5(3) . .
C32 C33 C34 107.2(4) . .
C32 C33 Fe1 69.5(3) . .
C34 C33 Fe1 70.0(3) . .
C35 C34 C33 107.6(5) . .
C35 C34 Fe1 70.0(3) . .
C33 C34 Fe1 69.1(3) . .
C34 C35 C31 110.1(5) . .
C34 C35 Fe1 69.4(3) . .
C31 C35 Fe1 70.8(3) . .
C45 C41 C42 107.8(5) . .
C45 C41 Fe1 69.9(3) . .
C42 C41 Fe1 69.2(3) . .
C43 C42 C41 107.6(6) . .
C43 C42 Fe1 69.0(3) . .
C41 C42 Fe1 70.0(3) . .
C44 C43 C42 107.7(6) . .
C44 C43 Fe1 70.5(4) . .
C42 C43 Fe1 70.3(3) . .
C43 C44 C45 108.9(6) . .
C43 C44 Fe1 69.3(4) . .
C45 C44 Fe1 70.2(3) . .
C41 C45 C44 108.0(6) . .
C41 C45 Fe1 70.2(3) . .
C44 C45 Fe1 69.6(3) . .
O1S S1 C1S 111.2(5) . .
O1S S1 C2S 106.6(6) . .
C1S S1 C2S 105.1(5) . .
O2S S2 C1S 107.7(5) . .
O2S S2 C2S 111.1(6) . .
C1S S2 C2S 109.4(6) . .
S2 C1S S1 59.4(3) . .
S2 C2S S1 56.5(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 C43 2.046(6) .
Fe1 C32 2.049(5) .
Fe1 C33 2.051(5) .
Fe1 C34 2.063(5) .
Fe1 C44 2.063(6) .
Fe1 C42 2.063(6) .
Fe1 C45 2.070(5) .
Fe1 C35 2.071(5) .
Fe1 C41 2.074(5) .
Fe1 C31 2.102(4) .
B1 O1 1.506(7) .
B1 C31 1.615(7) .
B1 C1 1.623(7) .
B1 N22 1.650(6) .
O1 C11 1.369(6) .
C11 C16 1.391(7) .
C11 C12 1.433(6) .
C12 C16 1.401(7) 2_777
C12 N21 1.431(6) .
C16 C12 1.401(7) 2_777
N21 N22 1.370(5) .
N21 C25 1.374(6) .
N22 C23 1.342(6) .
C23 C24 1.406(7) .
C24 C25 1.378(8) .
C31 C32 1.448(7) .
C31 C35 1.450(7) .
C32 C33 1.433(7) .
C33 C34 1.439(8) .
C34 C35 1.433(7) .
C41 C45 1.415(9) .
C41 C42 1.442(8) .
C42 C43 1.429(10) .
C43 C44 1.413(11) .
C44 C45 1.422(9) .
S1 O1S 1.469(8) .
S1 C1S 1.645(10) .
S1 C2S 1.752(10) .
S2 O2S 1.443(10) .
S2 C1S 1.632(9) .
S2 C2S 1.674(10) .
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
C16 H16 O1S 0.95 2.58 3.473(10) 157.0 .
C16 H16 O2S 0.95 2.37 3.293(10) 163.8 .
C25 H25 O1S 0.95 2.32 3.259(10) 169.6 2_777
C25 H25 O2S 0.95 2.39 3.156(11) 137.0 2_777
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_4
C31 B1 O1 C11 -68.1(5) . .
C1 B1 O1 C11 160.5(4) . .
N22 B1 O1 C11 46.3(5) . .
B1 O1 C11 C16 150.0(4) . .
B1 O1 C11 C12 -32.3(6) . .
O1 C11 C12 C16 -178.9(4) . 2_777
C16 C11 C12 C16 -1.1(8) . 2_777
O1 C11 C12 N21 -1.8(7) . .
C16 C11 C12 N21 176.0(4) . .
O1 C11 C16 C12 178.9(4) . 2_777
C12 C11 C16 C12 1.1(8) . 2_777
C16 C12 N21 N22 -169.5(4) 2_777 .
C11 C12 N21 N22 13.3(6) . .
C16 C12 N21 C25 14.9(7) 2_777 .
C11 C12 N21 C25 -162.2(5) . .
C25 N21 N22 C23 0.6(5) . .
C12 N21 N22 C23 -175.8(4) . .
C25 N21 N22 B1 -176.3(4) . .
C12 N21 N22 B1 7.3(6) . .
O1 B1 N22 C23 149.3(5) . .
C31 B1 N22 C23 -91.8(6) . .
C1 B1 N22 C23 32.9(7) . .
O1 B1 N22 N21 -34.8(5) . .
C31 B1 N22 N21 84.2(5) . .
C1 B1 N22 N21 -151.2(4) . .
N21 N22 C23 C24 -0.9(6) . .
B1 N22 C23 C24 175.4(5) . .
N22 C23 C24 C25 0.9(6) . .
N22 N21 C25 C24 0.0(6) . .
C12 N21 C25 C24 176.0(5) . .
C23 C24 C25 N21 -0.6(6) . .
O1 B1 C31 C32 10.4(7) . .
C1 B1 C31 C32 138.6(5) . .
N22 B1 C31 C32 -102.7(5) . .
O1 B1 C31 C35 -170.9(4) . .
C1 B1 C31 C35 -42.7(6) . .
N22 B1 C31 C35 76.0(5) . .
O1 B1 C31 Fe1 -81.0(5) . .
C1 B1 C31 Fe1 47.2(6) . .
N22 B1 C31 Fe1 165.9(3) . .
C43 Fe1 C31 C32 -40.9(7) . .
C33 Fe1 C31 C32 36.8(3) . .
C34 Fe1 C31 C32 80.7(3) . .
C44 Fe1 C31 C32 164.5(7) . .
C42 Fe1 C31 C32 -77.0(3) . .
C45 Fe1 C31 C32 -161.5(3) . .
C35 Fe1 C31 C32 117.2(4) . .
C41 Fe1 C31 C32 -120.0(3) . .
C43 Fe1 C31 C35 -158.1(6) . .
C32 Fe1 C31 C35 -117.2(4) . .
C33 Fe1 C31 C35 -80.4(3) . .
C34 Fe1 C31 C35 -36.5(3) . .
C44 Fe1 C31 C35 47.3(8) . .
C42 Fe1 C31 C35 165.8(3) . .
C45 Fe1 C31 C35 81.3(4) . .
C41 Fe1 C31 C35 122.8(3) . .
C43 Fe1 C31 B1 82.4(7) . .
C32 Fe1 C31 B1 123.4(5) . .
C33 Fe1 C31 B1 160.2(5) . .
C34 Fe1 C31 B1 -155.9(5) . .
C44 Fe1 C31 B1 -72.2(8) . .
C42 Fe1 C31 B1 46.3(5) . .
C45 Fe1 C31 B1 -38.1(5) . .
C35 Fe1 C31 B1 -119.4(5) . .
C41 Fe1 C31 B1 3.4(5) . .
C35 C31 C32 C33 0.0(5) . .
B1 C31 C32 C33 178.9(4) . .
Fe1 C31 C32 C33 -58.9(3) . .
C35 C31 C32 Fe1 58.9(3) . .
B1 C31 C32 Fe1 -122.2(5) . .
C43 Fe1 C32 C33 -75.4(4) . .
C34 Fe1 C32 C33 38.4(3) . .
C44 Fe1 C32 C33 -45.3(8) . .
C42 Fe1 C32 C33 -117.4(3) . .
C45 Fe1 C32 C33 171.0(6) . .
C35 Fe1 C32 C33 82.3(3) . .
C41 Fe1 C32 C33 -159.0(3) . .
C31 Fe1 C32 C33 121.1(4) . .
C43 Fe1 C32 C31 163.5(3) . .
C33 Fe1 C32 C31 -121.1(4) . .
C34 Fe1 C32 C31 -82.7(3) . .
C44 Fe1 C32 C31 -166.4(6) . .
C42 Fe1 C32 C31 121.5(3) . .
C45 Fe1 C32 C31 49.9(8) . .
C35 Fe1 C32 C31 -38.8(3) . .
C41 Fe1 C32 C31 79.9(3) . .
C31 C32 C33 C34 0.0(5) . .
Fe1 C32 C33 C34 -60.1(3) . .
C31 C32 C33 Fe1 60.1(3) . .
C43 Fe1 C33 C32 121.4(4) . .
C34 Fe1 C33 C32 -118.2(4) . .
C44 Fe1 C33 C32 161.4(4) . .
C42 Fe1 C33 C32 80.5(4) . .
C45 Fe1 C33 C32 -171.5(6) . .
C35 Fe1 C33 C32 -80.4(3) . .
C41 Fe1 C33 C32 53.1(7) . .
C31 Fe1 C33 C32 -36.7(3) . .
C43 Fe1 C33 C34 -120.4(4) . .
C32 Fe1 C33 C34 118.2(4) . .
C44 Fe1 C33 C34 -80.4(4) . .
C42 Fe1 C33 C34 -161.3(3) . .
C45 Fe1 C33 C34 -53.4(8) . .
C35 Fe1 C33 C34 37.8(3) . .
C41 Fe1 C33 C34 171.2(5) . .
C31 Fe1 C33 C34 81.5(3) . .
C32 C33 C34 C35 0.1(5) . .
Fe1 C33 C34 C35 -59.7(3) . .
C32 C33 C34 Fe1 59.8(3) . .
C43 Fe1 C34 C35 -164.9(4) . .
C32 Fe1 C34 C35 80.5(3) . .
C33 Fe1 C34 C35 118.9(4) . .
C44 Fe1 C34 C35 -123.0(4) . .
C42 Fe1 C34 C35 163.1(5) . .
C45 Fe1 C34 C35 -81.8(4) . .
C41 Fe1 C34 C35 -51.3(7) . .
C31 Fe1 C34 C35 36.6(3) . .
C43 Fe1 C34 C33 76.2(4) . .
C32 Fe1 C34 C33 -38.4(3) . .
C44 Fe1 C34 C33 118.1(4) . .
C42 Fe1 C34 C33 44.2(7) . .
C45 Fe1 C34 C33 159.3(3) . .
C35 Fe1 C34 C33 -118.9(4) . .
C41 Fe1 C34 C33 -170.2(6) . .
C31 Fe1 C34 C33 -82.3(3) . .
C33 C34 C35 C31 -0.1(6) . .
Fe1 C34 C35 C31 -59.2(3) . .
C33 C34 C35 Fe1 59.1(3) . .
C32 C31 C35 C34 0.1(5) . .
B1 C31 C35 C34 -178.8(4) . .
Fe1 C31 C35 C34 58.4(3) . .
C32 C31 C35 Fe1 -58.3(3) . .
B1 C31 C35 Fe1 122.8(4) . .
C43 Fe1 C35 C34 37.0(8) . .
C32 Fe1 C35 C34 -82.4(3) . .
C33 Fe1 C35 C34 -38.1(3) . .
C44 Fe1 C35 C34 76.1(4) . .
C42 Fe1 C35 C34 -159.8(6) . .
C45 Fe1 C35 C34 119.0(3) . .
C41 Fe1 C35 C34 161.3(3) . .
C31 Fe1 C35 C34 -121.3(4) . .
C43 Fe1 C35 C31 158.3(6) . .
C32 Fe1 C35 C31 38.9(3) . .
C33 Fe1 C35 C31 83.2(3) . .
C34 Fe1 C35 C31 121.3(4) . .
C44 Fe1 C35 C31 -162.6(3) . .
C42 Fe1 C35 C31 -38.5(8) . .
C45 Fe1 C35 C31 -119.7(3) . .
C41 Fe1 C35 C31 -77.4(4) . .
C43 Fe1 C41 C45 81.3(4) . .
C32 Fe1 C41 C45 -164.5(3) . .
C33 Fe1 C41 C45 156.5(5) . .
C34 Fe1 C41 C45 -40.9(8) . .
C44 Fe1 C41 C45 37.7(4) . .
C42 Fe1 C41 C45 119.1(5) . .
C35 Fe1 C41 C45 -79.4(4) . .
C31 Fe1 C41 C45 -121.7(4) . .
C43 Fe1 C41 C42 -37.8(4) . .
C32 Fe1 C41 C42 76.3(4) . .
C33 Fe1 C41 C42 37.4(7) . .
C34 Fe1 C41 C42 -160.0(6) . .
C44 Fe1 C41 C42 -81.4(4) . .
C45 Fe1 C41 C42 -119.1(5) . .
C35 Fe1 C41 C42 161.4(4) . .
C31 Fe1 C41 C42 119.2(4) . .
C45 C41 C42 C43 -0.5(6) . .
Fe1 C41 C42 C43 59.0(4) . .
C45 C41 C42 Fe1 -59.5(4) . .
C32 Fe1 C42 C43 118.7(4) . .
C33 Fe1 C42 C43 76.3(4) . .
C34 Fe1 C42 C43 44.2(8) . .
C44 Fe1 C42 C43 -38.1(4) . .
C45 Fe1 C42 C43 -81.7(4) . .
C35 Fe1 C42 C43 -170.6(6) . .
C41 Fe1 C42 C43 -119.0(6) . .
C31 Fe1 C42 C43 160.5(4) . .
C43 Fe1 C42 C41 119.0(6) . .
C32 Fe1 C42 C41 -122.3(4) . .
C33 Fe1 C42 C41 -164.8(3) . .
C34 Fe1 C42 C41 163.2(5) . .
C44 Fe1 C42 C41 80.9(4) . .
C45 Fe1 C42 C41 37.2(4) . .
C35 Fe1 C42 C41 -51.6(8) . .
C31 Fe1 C42 C41 -80.5(4) . .
C41 C42 C43 C44 1.3(6) . .
Fe1 C42 C43 C44 60.9(4) . .
C41 C42 C43 Fe1 -59.6(4) . .
C32 Fe1 C43 C44 162.8(4) . .
C33 Fe1 C43 C44 121.8(4) . .
C34 Fe1 C43 C44 80.7(4) . .
C42 Fe1 C43 C44 -118.0(5) . .
C45 Fe1 C43 C44 -36.9(4) . .
C35 Fe1 C43 C44 53.6(8) . .
C41 Fe1 C43 C44 -80.1(4) . .
C31 Fe1 C43 C44 -167.1(5) . .
C32 Fe1 C43 C42 -79.3(4) . .
C33 Fe1 C43 C42 -120.2(4) . .
C34 Fe1 C43 C42 -161.3(3) . .
C44 Fe1 C43 C42 118.0(5) . .
C45 Fe1 C43 C42 81.0(4) . .
C35 Fe1 C43 C42 171.6(5) . .
C41 Fe1 C43 C42 37.9(4) . .
C31 Fe1 C43 C42 -49.2(8) . .
C42 C43 C44 C45 -1.6(7) . .
Fe1 C43 C44 C45 59.1(4) . .
C42 C43 C44 Fe1 -60.8(4) . .
C32 Fe1 C44 C43 -41.5(8) . .
C33 Fe1 C44 C43 -74.6(5) . .
C34 Fe1 C44 C43 -117.2(4) . .
C42 Fe1 C44 C43 38.5(4) . .
C45 Fe1 C44 C43 120.3(6) . .
C35 Fe1 C44 C43 -158.7(4) . .
C41 Fe1 C44 C43 82.9(4) . .
C31 Fe1 C44 C43 165.8(6) . .
C43 Fe1 C44 C45 -120.3(6) . .
C32 Fe1 C44 C45 -161.8(5) . .
C33 Fe1 C44 C45 165.1(4) . .
C34 Fe1 C44 C45 122.5(4) . .
C42 Fe1 C44 C45 -81.8(4) . .
C35 Fe1 C44 C45 81.0(5) . .
C41 Fe1 C44 C45 -37.4(4) . .
C31 Fe1 C44 C45 45.5(9) . .
C42 C41 C45 C44 -0.5(6) . .
Fe1 C41 C45 C44 -59.5(4) . .
C42 C41 C45 Fe1 59.1(4) . .
C43 C44 C45 C41 1.3(7) . .
Fe1 C44 C45 C41 59.9(4) . .
C43 C44 C45 Fe1 -58.6(4) . .
C43 Fe1 C45 C41 -82.1(4) . .
C32 Fe1 C45 C41 40.5(9) . .
C33 Fe1 C45 C41 -155.9(6) . .
C34 Fe1 C45 C41 164.7(3) . .
C44 Fe1 C45 C41 -119.0(6) . .
C42 Fe1 C45 C41 -38.0(4) . .
C35 Fe1 C45 C41 121.3(4) . .
C31 Fe1 C45 C41 77.9(4) . .
C43 Fe1 C45 C44 36.9(4) . .
C32 Fe1 C45 C44 159.5(6) . .
C33 Fe1 C45 C44 -36.9(9) . .
C34 Fe1 C45 C44 -76.3(5) . .
C42 Fe1 C45 C44 81.0(5) . .
C35 Fe1 C45 C44 -119.7(4) . .
C41 Fe1 C45 C44 119.0(6) . .
C31 Fe1 C45 C44 -163.1(4) . .
O2S S2 C1S S1 77.5(6) . .
C2S S2 C1S S1 -43.4(5) . .
O1S S1 C1S S2 -75.2(6) . .
C2S S1 C1S S2 39.9(5) . .
O2S S2 C2S S1 -77.1(6) . .
C1S S2 C2S S1 41.7(5) . .
O1S S1 C2S S2 78.0(5) . .
C1S S1 C2S S2 -40.2(5) . .
