#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/62/2226273.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2226273
loop_
_publ_author_name
'Vikneswaran, M. R.'
'Teoh, Siang Guan'
'Yeap, Chin Sing'
'Fun, Hoong-Kun'
_publ_section_title
;
 Ferrocene-1-carbaldehyde thiosemicarbazone
;
_journal_coeditor_code           RZ2447
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m679
_journal_paper_doi               10.1107/S1600536810017605
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Fe (C5 H5) (C7 H8 N3 S)]'
_chemical_formula_moiety         'C12 H13 Fe N3 S'
_chemical_formula_sum            'C12 H13 Fe N3 S'
_chemical_formula_weight         287.16
_chemical_name_systematic
;
Ferrocene-1-carbaldehyde thiosemicarbazone
;
_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                94.447(2)
_cell_angle_beta                 97.965(2)
_cell_angle_gamma                97.639(2)
_cell_formula_units_Z            4
_cell_length_a                   5.83900(10)
_cell_length_b                   12.7092(3)
_cell_length_c                   16.7675(4)
_cell_measurement_reflns_used    3248
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      29.98
_cell_measurement_theta_min      2.26
_cell_volume                     1215.51(5)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
;
Bruker SMART APEXII CCD area-detector diffractometer
;
_diffrn_measurement_method       'φ and ω scans'
_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  0.0871
_diffrn_reflns_av_sigmaI/netI    0.0779
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24408
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.23
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.391
_exptl_absorpt_correction_T_max  0.9287
_exptl_absorpt_correction_T_min  0.6812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.770
_refine_diff_density_min         -0.530
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5589
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0982
_refine_ls_R_factor_gt           0.0662
_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)+(0.0849P)²+1.4801P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1504
_refine_ls_wR_factor_ref         0.1689
_reflns_number_gt                4024
_reflns_number_total             5589
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            rz2447.cif
_cod_data_source_block           I
_cod_database_code               2226273
_cod_database_fobs_code          2226273
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe1A 0.01430(12) 0.26161(5) 0.31434(4) 0.01472(18) Uani d . 1 . .
S S1A 0.3946(2) -0.15030(10) 0.01954(8) 0.0197(3) Uani d . 1 . .
N N1A 0.0969(7) 0.0658(3) 0.1302(2) 0.0172(9) Uani d . 1 . .
N N2A 0.2533(7) 0.0155(3) 0.0929(2) 0.0184(9) Uani d . 1 . .
H H2AB 0.3870 0.0500 0.0882 0.022 Uiso calc R 1 . .
N N3A -0.0087(7) -0.1375(3) 0.0736(2) 0.0198(9) Uani d . 1 . .
H H3AB -0.1016 -0.1040 0.0980 0.024 Uiso calc R 1 . .
H H3AC -0.0498 -0.2036 0.0557 0.024 Uiso calc R 1 . .
C C1A -0.0588(9) 0.2347(4) 0.4275(3) 0.0212(11) Uani d . 1 . .
H H1AA -0.2125 0.2306 0.4452 0.025 Uiso calc R 1 . .
C C2A 0.0402(9) 0.1482(4) 0.3940(3) 0.0194(10) Uani d . 1 . .
H H2AA -0.0351 0.0738 0.3839 0.023 Uiso calc R 1 . .
C C3A 0.2645(9) 0.1878(4) 0.3766(3) 0.0202(11) Uani d . 1 . .
H H3AA 0.3716 0.1458 0.3528 0.024 Uiso calc R 1 . .
C C4A 0.3071(9) 0.3000(4) 0.4004(3) 0.0199(11) Uani d . 1 . .
H H4AA 0.4483 0.3488 0.3957 0.024 Uiso calc R 1 . .
C C5A 0.1068(10) 0.3281(4) 0.4308(3) 0.0235(11) Uani d . 1 . .
H H5AA 0.0859 0.4001 0.4509 0.028 Uiso calc R 1 . .
C C6A 0.0681(9) 0.3422(4) 0.2154(3) 0.0187(10) Uani d . 1 . .
H H6AA 0.2115 0.3881 0.2087 0.022 Uiso calc R 1 . .
C C7A -0.1234(9) 0.3749(4) 0.2508(3) 0.0198(11) Uani d . 1 . .
H H7AA -0.1348 0.4476 0.2725 0.024 Uiso calc R 1 . .
C C8A -0.2945(9) 0.2840(4) 0.2488(3) 0.0204(11) Uani d . 1 . .
H H8AA -0.4440 0.2831 0.2692 0.024 Uiso calc R 1 . .
C C9A -0.2107(9) 0.1940(4) 0.2135(3) 0.0204(11) Uani d . 1 . .
H H9AA -0.2924 0.1206 0.2053 0.024 Uiso calc R 1 . .
C C10A 0.0119(9) 0.2293(4) 0.1916(3) 0.0176(10) Uani d . 1 . .
C C11A 0.1600(9) 0.1663(4) 0.1515(3) 0.0176(10) Uani d . 1 . .
H H11A 0.3034 0.1990 0.1409 0.021 Uiso calc R 1 . .
C C12A 0.1969(8) -0.0878(4) 0.0638(3) 0.0164(10) Uani d . 1 . .
Fe Fe1B 0.31852(12) 0.76679(5) 0.33898(4) 0.01544(19) Uani d . 1 . .
S S1B 0.8033(2) 0.62803(10) -0.02897(7) 0.0184(3) Uani d . 1 . .
N N1B 0.4716(7) 0.6003(3) 0.1573(2) 0.0165(8) Uani d . 1 . .
N N2B 0.5307(7) 0.6233(3) 0.0826(2) 0.0171(9) Uani d . 1 . .
H H2BB 0.4554 0.6651 0.0547 0.021 Uiso calc R 1 . .
N N3B 0.7899(7) 0.5037(3) 0.0921(2) 0.0197(9) Uani d . 1 . .
H H3BB 0.7344 0.4827 0.1340 0.024 Uiso calc R 1 . .
H H3BC 0.9013 0.4747 0.0750 0.024 Uiso calc R 1 . .
C C1B 0.6319(9) 0.8646(4) 0.3469(3) 0.0240(11) Uani d . 1 . .
H H1BA 0.7836 0.8411 0.3432 0.029 Uiso calc R 1 . .
C C2B 0.4734(9) 0.8886(4) 0.2811(3) 0.0239(11) Uani d . 1 . .
H H2BA 0.4962 0.8843 0.2242 0.029 Uiso calc R 1 . .
C C3B 0.2759(10) 0.9180(4) 0.3118(3) 0.0249(12) Uani d . 1 . .
H H3BA 0.1379 0.9386 0.2800 0.030 Uiso calc R 1 . .
C C4B 0.3125(10) 0.9134(4) 0.3974(3) 0.0238(11) Uani d . 1 . .
H H4BA 0.2049 0.9306 0.4348 0.029 Uiso calc R 1 . .
C C5B 0.5345(9) 0.8807(4) 0.4187(3) 0.0230(11) Uani d . 1 . .
H H5BA 0.6068 0.8708 0.4733 0.028 Uiso calc R 1 . .
C C6B 0.0264(8) 0.6671(4) 0.2828(3) 0.0160(10) Uani d . 1 . .
H H6BA -0.1064 0.6878 0.2482 0.019 Uiso calc R 1 . .
C C7B 0.0491(9) 0.6626(4) 0.3678(3) 0.0196(10) Uani d . 1 . .
H H7BA -0.0651 0.6808 0.4023 0.024 Uiso calc R 1 . .
C C8B 0.2653(9) 0.6287(4) 0.3946(3) 0.0180(10) Uani d . 1 . .
H H8BA 0.3261 0.6197 0.4507 0.022 Uiso calc R 1 . .
C C9B 0.3813(9) 0.6118(4) 0.3270(3) 0.0160(10) Uani d . 1 . .
H H9BA 0.5345 0.5880 0.3277 0.019 Uiso calc R 1 . .
C C10B 0.2328(8) 0.6359(4) 0.2570(3) 0.0165(10) Uani d . 1 . .
C C11B 0.2939(9) 0.6408(4) 0.1760(3) 0.0168(10) Uani d . 1 . .
H H11B 0.2040 0.6733 0.1376 0.020 Uiso calc R 1 . .
C C12B 0.7035(8) 0.5809(4) 0.0537(3) 0.0145(9) Uani d . 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C5A Fe1A C7A . . 106.2(2) ?
C5A Fe1A C8A . . 120.3(2) ?
C7A Fe1A C8A . . 40.6(2) ?
C5A Fe1A C9A . . 156.0(2) ?
C7A Fe1A C9A . . 68.7(2) ?
C8A Fe1A C9A . . 40.72(19) ?
C5A Fe1A C2A . . 68.2(2) ?
C7A Fe1A C2A . . 159.1(2) ?
C8A Fe1A C2A . . 123.3(2) ?
C9A Fe1A C2A . . 107.7(2) ?
C5A Fe1A C1A . . 40.7(2) ?
C7A Fe1A C1A . . 122.1(2) ?
C8A Fe1A C1A . . 105.8(2) ?
C9A Fe1A C1A . . 120.7(2) ?
C2A Fe1A C1A . . 40.7(2) ?
C5A Fe1A C3A . . 68.4(2) ?
C7A Fe1A C3A . . 158.1(2) ?
C8A Fe1A C3A . . 160.6(2) ?
C9A Fe1A C3A . . 124.9(2) ?
C2A Fe1A C3A . . 40.5(2) ?
C1A Fe1A C3A . . 68.5(2) ?
C5A Fe1A C6A . . 123.7(2) ?
C7A Fe1A C6A . . 40.89(19) ?
C8A Fe1A C6A . . 68.5(2) ?
C9A Fe1A C6A . . 68.8(2) ?
C2A Fe1A C6A . . 158.8(2) ?
C1A Fe1A C6A . . 159.4(2) ?
C3A Fe1A C6A . . 123.2(2) ?
C5A Fe1A C4A . . 40.5(2) ?
C7A Fe1A C4A . . 121.5(2) ?
C8A Fe1A C4A . . 156.3(2) ?
C9A Fe1A C4A . . 162.1(2) ?
C2A Fe1A C4A . . 68.2(2) ?
C1A Fe1A C4A . . 68.4(2) ?
C3A Fe1A C4A . . 40.8(2) ?
C6A Fe1A C4A . . 108.4(2) ?
C5A Fe1A C10A . . 161.4(2) ?
C7A Fe1A C10A . . 68.63(19) ?
C8A Fe1A C10A . . 68.21(19) ?
C9A Fe1A C10A . . 40.5(2) ?
C2A Fe1A C10A . . 122.9(2) ?
C1A Fe1A C10A . . 157.2(2) ?
C3A Fe1A C10A . . 109.4(2) ?
C6A Fe1A C10A . . 40.94(18) ?
C4A Fe1A C10A . . 125.8(2) ?
C11A N1A N2A . . 115.4(4) ?
C12A N2A N1A . . 119.9(4) ?
C12A N2A H2AB . . 120.0 ?
N1A N2A H2AB . . 120.0 ?
C12A N3A H3AB . . 120.0 ?
C12A N3A H3AC . . 120.0 ?
H3AB N3A H3AC . . 120.0 ?
C5A C1A C2A . . 107.3(5) ?
C5A C1A Fe1A . . 69.3(3) ?
C2A C1A Fe1A . . 69.7(3) ?
C5A C1A H1AA . . 126.4 ?
C2A C1A H1AA . . 126.4 ?
Fe1A C1A H1AA . . 126.4 ?
C3A C2A C1A . . 108.6(5) ?
C3A C2A Fe1A . . 69.9(3) ?
C1A C2A Fe1A . . 69.7(3) ?
C3A C2A H2AA . . 125.7 ?
C1A C2A H2AA . . 125.7 ?
Fe1A C2A H2AA . . 125.7 ?
C2A C3A C4A . . 107.7(4) ?
C2A C3A Fe1A . . 69.6(3) ?
C4A C3A Fe1A . . 69.9(3) ?
C2A C3A H3AA . . 126.1 ?
C4A C3A H3AA . . 126.1 ?
Fe1A C3A H3AA . . 126.1 ?
C5A C4A C3A . . 107.6(5) ?
C5A C4A Fe1A . . 69.0(3) ?
C3A C4A Fe1A . . 69.3(3) ?
C5A C4A H4AA . . 126.2 ?
C3A C4A H4AA . . 126.2 ?
Fe1A C4A H4AA . . 126.2 ?
C4A C5A C1A . . 108.8(5) ?
C4A C5A Fe1A . . 70.5(3) ?
C1A C5A Fe1A . . 70.0(3) ?
C4A C5A H5AA . . 125.6 ?
C1A C5A H5AA . . 125.6 ?
Fe1A C5A H5AA . . 125.6 ?
C7A C6A C10A . . 107.5(5) ?
C7A C6A Fe1A . . 69.0(3) ?
C10A C6A Fe1A . . 69.9(3) ?
C7A C6A H6AA . . 126.3 ?
C10A C6A H6AA . . 126.3 ?
Fe1A C6A H6AA . . 126.3 ?
C8A C7A C6A . . 108.1(4) ?
C8A C7A Fe1A . . 69.8(3) ?
C6A C7A Fe1A . . 70.1(3) ?
C8A C7A H7AA . . 125.9 ?
C6A C7A H7AA . . 125.9 ?
Fe1A C7A H7AA . . 125.9 ?
C7A C8A C9A . . 108.5(4) ?
C7A C8A Fe1A . . 69.6(3) ?
C9A C8A Fe1A . . 69.7(3) ?
C7A C8A H8AA . . 125.7 ?
C9A C8A H8AA . . 125.7 ?
Fe1A C8A H8AA . . 125.7 ?
C8A C9A C10A . . 108.1(5) ?
C8A C9A Fe1A . . 69.6(3) ?
C10A C9A Fe1A . . 70.5(3) ?
C8A C9A H9AA . . 126.0 ?
C10A C9A H9AA . . 126.0 ?
Fe1A C9A H9AA . . 126.0 ?
C9A C10A C6A . . 107.8(4) ?
C9A C10A C11A . . 127.7(5) ?
C6A C10A C11A . . 124.4(5) ?
C9A C10A Fe1A . . 69.0(3) ?
C6A C10A Fe1A . . 69.1(3) ?
C11A C10A Fe1A . . 128.0(3) ?
N1A C11A C10A . . 121.3(5) ?
N1A C11A H11A . . 119.4 ?
C10A C11A H11A . . 119.4 ?
N3A C12A N2A . . 117.7(4) ?
N3A C12A S1A . . 122.7(4) ?
N2A C12A S1A . . 119.6(4) ?
C10B Fe1B C4B . . 160.8(2) ?
C10B Fe1B C6B . . 40.97(19) ?
C4B Fe1B C6B . . 124.1(2) ?
C10B Fe1B C3B . . 123.6(2) ?
C4B Fe1B C3B . . 40.9(2) ?
C6B Fe1B C3B . . 107.1(2) ?
C10B Fe1B C9B . . 41.19(18) ?
C4B Fe1B C9B . . 156.8(2) ?
C6B Fe1B C9B . . 68.92(19) ?
C3B Fe1B C9B . . 160.8(2) ?
C10B Fe1B C1B . . 121.3(2) ?
C4B Fe1B C1B . . 68.0(2) ?
C6B Fe1B C1B . . 156.5(2) ?
C3B Fe1B C1B . . 67.7(2) ?
C9B Fe1B C1B . . 108.0(2) ?
C10B Fe1B C7B . . 68.31(19) ?
C4B Fe1B C7B . . 108.2(2) ?
C6B Fe1B C7B . . 40.49(18) ?
C3B Fe1B C7B . . 121.8(2) ?
C9B Fe1B C7B . . 68.1(2) ?
C1B Fe1B C7B . . 161.8(2) ?
C10B Fe1B C5B . . 156.8(2) ?
C4B Fe1B C5B . . 40.6(2) ?
C6B Fe1B C5B . . 161.3(2) ?
C3B Fe1B C5B . . 68.2(2) ?
C9B Fe1B C5B . . 121.6(2) ?
C1B Fe1B C5B . . 40.3(2) ?
C7B Fe1B C5B . . 125.3(2) ?
C10B Fe1B C8B . . 68.31(19) ?
C4B Fe1B C8B . . 122.1(2) ?
C6B Fe1B C8B . . 68.15(19) ?
C3B Fe1B C8B . . 157.3(2) ?
C9B Fe1B C8B . . 40.31(19) ?
C1B Fe1B C8B . . 125.5(2) ?
C7B Fe1B C8B . . 40.21(19) ?
C5B Fe1B C8B . . 108.8(2) ?
C10B Fe1B C2B . . 107.3(2) ?
C4B Fe1B C2B . . 68.0(2) ?
C6B Fe1B C2B . . 121.0(2) ?
C3B Fe1B C2B . . 40.0(2) ?
C9B Fe1B C2B . . 124.7(2) ?
C1B Fe1B C2B . . 40.3(2) ?
C7B Fe1B C2B . . 156.6(2) ?
C5B Fe1B C2B . . 67.8(2) ?
C8B Fe1B C2B . . 161.6(2) ?
C11B N1B N2B . . 114.4(4) ?
C12B N2B N1B . . 120.5(4) ?
C12B N2B H2BB . . 119.7 ?
N1B N2B H2BB . . 119.7 ?
C12B N3B H3BB . . 120.0 ?
C12B N3B H3BC . . 120.0 ?
H3BB N3B H3BC . . 120.0 ?
C5B C1B C2B . . 108.4(5) ?
C5B C1B Fe1B . . 69.9(3) ?
C2B C1B Fe1B . . 70.3(3) ?
C5B C1B H1BA . . 125.8 ?
C2B C1B H1BA . . 125.8 ?
Fe1B C1B H1BA . . 125.8 ?
C3B C2B C1B . . 108.0(5) ?
C3B C2B Fe1B . . 69.4(3) ?
C1B C2B Fe1B . . 69.4(3) ?
C3B C2B H2BA . . 126.0 ?
C1B C2B H2BA . . 126.0 ?
Fe1B C2B H2BA . . 126.0 ?
C2B C3B C4B . . 108.1(5) ?
C2B C3B Fe1B . . 70.6(3) ?
C4B C3B Fe1B . . 69.4(3) ?
C2B C3B H3BA . . 126.0 ?
C4B C3B H3BA . . 126.0 ?
Fe1B C3B H3BA . . 126.0 ?
C5B C4B C3B . . 107.6(5) ?
C5B C4B Fe1B . . 70.1(3) ?
C3B C4B Fe1B . . 69.8(3) ?
C5B C4B H4BA . . 126.2 ?
C3B C4B H4BA . . 126.2 ?
Fe1B C4B H4BA . . 126.2 ?
C1B C5B C4B . . 107.8(5) ?
C1B C5B Fe1B . . 69.8(3) ?
C4B C5B Fe1B . . 69.3(3) ?
C1B C5B H5BA . . 126.1 ?
C4B C5B H5BA . . 126.1 ?
Fe1B C5B H5BA . . 126.1 ?
C7B C6B C10B . . 107.4(4) ?
C7B C6B Fe1B . . 70.0(3) ?
C10B C6B Fe1B . . 69.0(3) ?
C7B C6B H6BA . . 126.3 ?
C10B C6B H6BA . . 126.3 ?
Fe1B C6B H6BA . . 126.3 ?
C8B C7B C6B . . 108.6(4) ?
C8B C7B Fe1B . . 70.1(3) ?
C6B C7B Fe1B . . 69.5(3) ?
C8B C7B H7BA . . 125.7 ?
C6B C7B H7BA . . 125.7 ?
Fe1B C7B H7BA . . 125.7 ?
C7B C8B C9B . . 108.7(4) ?
C7B C8B Fe1B . . 69.7(3) ?
C9B C8B Fe1B . . 69.6(3) ?
C7B C8B H8BA . . 125.7 ?
C9B C8B H8BA . . 125.7 ?
Fe1B C8B H8BA . . 125.7 ?
C8B C9B C10B . . 107.3(4) ?
C8B C9B Fe1B . . 70.1(3) ?
C10B C9B Fe1B . . 68.8(3) ?
C8B C9B H9BA . . 126.4 ?
C10B C9B H9BA . . 126.4 ?
Fe1B C9B H9BA . . 126.4 ?
C6B C10B C9B . . 108.1(4) ?
C6B C10B C11B . . 125.6(4) ?
C9B C10B C11B . . 125.9(4) ?
C6B C10B Fe1B . . 70.0(3) ?
C9B C10B Fe1B . . 70.0(3) ?
C11B C10B Fe1B . . 119.8(3) ?
N1B C11B C10B . . 120.1(4) ?
N1B C11B H11B . . 119.9 ?
C10B C11B H11B . . 119.9 ?
N3B C12B N2B . . 117.7(4) ?
N3B C12B S1B . . 123.3(4) ?
N2B C12B S1B . . 118.9(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1A C5A . 2.036(5) ?
Fe1A C7A . 2.040(5) ?
Fe1A C8A . 2.043(5) ?
Fe1A C9A . 2.045(5) ?
Fe1A C2A . 2.045(5) ?
Fe1A C1A . 2.045(5) ?
Fe1A C3A . 2.049(5) ?
Fe1A C6A . 2.054(5) ?
Fe1A C4A . 2.057(5) ?
Fe1A C10A . 2.065(5) ?
S1A C12A . 1.704(5) ?
N1A C11A . 1.289(6) ?
N1A N2A . 1.373(5) ?
N2A C12A . 1.346(6) ?
N2A H2AB . 0.8600 ?
N3A C12A . 1.318(6) ?
N3A H3AB . 0.8600 ?
N3A H3AC . 0.8600 ?
C1A C5A . 1.419(8) ?
C1A C2A . 1.422(7) ?
C1A H1AA . 0.9800 ?
C2A C3A . 1.416(7) ?
C2A H2AA . 0.9800 ?
C3A C4A . 1.430(7) ?
C3A H3AA . 0.9800 ?
C4A C5A . 1.415(7) ?
C4A H4AA . 0.9800 ?
C5A H5AA . 0.9800 ?
C6A C7A . 1.430(7) ?
C6A C10A . 1.440(7) ?
C6A H6AA . 0.9800 ?
C7A C8A . 1.418(7) ?
C7A H7AA . 0.9800 ?
C8A C9A . 1.423(7) ?
C8A H8AA . 0.9800 ?
C9A C10A . 1.424(7) ?
C9A H9AA . 0.9800 ?
C10A C11A . 1.450(7) ?
C11A H11A . 0.9300 ?
Fe1B C10B . 2.034(5) ?
Fe1B C4B . 2.043(5) ?
Fe1B C6B . 2.048(5) ?
Fe1B C3B . 2.049(5) ?
Fe1B C9B . 2.051(5) ?
Fe1B C1B . 2.053(5) ?
Fe1B C7B . 2.054(5) ?
Fe1B C5B . 2.054(5) ?
Fe1B C8B . 2.058(5) ?
Fe1B C2B . 2.064(5) ?
S1B C12B . 1.697(5) ?
N1B C11B . 1.283(6) ?
N1B N2B . 1.386(5) ?
N2B C12B . 1.336(6) ?
N2B H2BB . 0.8600 ?
N3B C12B . 1.331(6) ?
N3B H3BB . 0.8600 ?
N3B H3BC . 0.8600 ?
C1B C5B . 1.413(8) ?
C1B C2B . 1.417(7) ?
C1B H1BA . 0.9800 ?
C2B C3B . 1.408(8) ?
C2B H2BA . 0.9800 ?
C3B C4B . 1.429(7) ?
C3B H3BA . 0.9800 ?
C4B C5B . 1.420(7) ?
C4B H4BA . 0.9800 ?
C5B H5BA . 0.9800 ?
C6B C7B . 1.420(7) ?
C6B C10B . 1.429(7) ?
C6B H6BA . 0.9800 ?
C7B C8B . 1.413(7) ?
C7B H7BA . 0.9800 ?
C8B C9B . 1.416(7) ?
C8B H8BA . 0.9800 ?
C9B C10B . 1.437(6) ?
C9B H9BA . 0.9800 ?
C10B C11B . 1.456(7) ?
C11B H11B . 0.9300 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N2A H2AB S1A 2_655 0.8600 2.6600 3.370(4) 141.00 yes
N3A H3AC S1B 1_445 0.8600 2.4600 3.295(4) 165.00 yes
N2B H2BB S1A 1_565 0.8600 2.5200 3.298(4) 151.00 yes
N3B H3BC S1B 2_765 0.8600 2.4700 3.323(4) 173.00 yes
C7A H7AA Cg1 1_555 0.9800 2.9000 3.668(6) 136.00 yes
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C11A N1A N2A C12A . . . . -175.7(4) ?
C7A Fe1A C1A C5A . . . . -77.1(4) ?
C8A Fe1A C1A C5A . . . . -118.3(3) ?
C9A Fe1A C1A C5A . . . . -159.9(3) ?
C2A Fe1A C1A C5A . . . . 118.6(4) ?
C3A Fe1A C1A C5A . . . . 81.4(3) ?
C6A Fe1A C1A C5A . . . . -47.4(7) ?
C4A Fe1A C1A C5A . . . . 37.4(3) ?
C10A Fe1A C1A C5A . . . . 170.4(5) ?
C5A Fe1A C1A C2A . . . . -118.6(4) ?
C7A Fe1A C1A C2A . . . . 164.3(3) ?
C8A Fe1A C1A C2A . . . . 123.1(3) ?
C9A Fe1A C1A C2A . . . . 81.5(3) ?
C3A Fe1A C1A C2A . . . . -37.2(3) ?
C6A Fe1A C1A C2A . . . . -166.0(5) ?
C4A Fe1A C1A C2A . . . . -81.2(3) ?
C10A Fe1A C1A C2A . . . . 51.8(6) ?
C5A C1A C2A C3A . . . . -0.1(5) ?
Fe1A C1A C2A C3A . . . . 59.3(3) ?
C5A C1A C2A Fe1A . . . . -59.3(3) ?
C5A Fe1A C2A C3A . . . . -81.8(3) ?
C7A Fe1A C2A C3A . . . . -160.0(5) ?
C8A Fe1A C2A C3A . . . . 165.5(3) ?
C9A Fe1A C2A C3A . . . . 123.4(3) ?
C1A Fe1A C2A C3A . . . . -119.9(4) ?
C6A Fe1A C2A C3A . . . . 46.5(7) ?
C4A Fe1A C2A C3A . . . . -38.0(3) ?
C10A Fe1A C2A C3A . . . . 81.4(3) ?
C5A Fe1A C2A C1A . . . . 38.1(3) ?
C7A Fe1A C2A C1A . . . . -40.1(7) ?
C8A Fe1A C2A C1A . . . . -74.7(4) ?
C9A Fe1A C2A C1A . . . . -116.8(3) ?
C3A Fe1A C2A C1A . . . . 119.9(4) ?
C6A Fe1A C2A C1A . . . . 166.4(5) ?
C4A Fe1A C2A C1A . . . . 81.8(3) ?
C10A Fe1A C2A C1A . . . . -158.7(3) ?
C1A C2A C3A C4A . . . . 0.6(5) ?
Fe1A C2A C3A C4A . . . . 59.8(3) ?
C1A C2A C3A Fe1A . . . . -59.1(3) ?
C5A Fe1A C3A C2A . . . . 81.3(3) ?
C7A Fe1A C3A C2A . . . . 160.9(5) ?
C8A Fe1A C3A C2A . . . . -39.0(7) ?
C9A Fe1A C3A C2A . . . . -75.8(4) ?
C1A Fe1A C3A C2A . . . . 37.4(3) ?
C6A Fe1A C3A C2A . . . . -161.7(3) ?
C4A Fe1A C3A C2A . . . . 118.8(4) ?
C10A Fe1A C3A C2A . . . . -118.3(3) ?
C5A Fe1A C3A C4A . . . . -37.5(3) ?
C7A Fe1A C3A C4A . . . . 42.1(7) ?
C8A Fe1A C3A C4A . . . . -157.8(5) ?
C9A Fe1A C3A C4A . . . . 165.4(3) ?
C2A Fe1A C3A C4A . . . . -118.8(4) ?
C1A Fe1A C3A C4A . . . . -81.4(3) ?
C6A Fe1A C3A C4A . . . . 79.5(3) ?
C10A Fe1A C3A C4A . . . . 122.8(3) ?
C2A C3A C4A C5A . . . . -1.0(5) ?
Fe1A C3A C4A C5A . . . . 58.6(3) ?
C2A C3A C4A Fe1A . . . . -59.6(3) ?
C7A Fe1A C4A C5A . . . . 77.7(4) ?
C8A Fe1A C4A C5A . . . . 42.5(6) ?
C9A Fe1A C4A C5A . . . . -161.6(6) ?
C2A Fe1A C4A C5A . . . . -81.5(3) ?
C1A Fe1A C4A C5A . . . . -37.6(3) ?
C3A Fe1A C4A C5A . . . . -119.3(4) ?
C6A Fe1A C4A C5A . . . . 120.7(3) ?
C10A Fe1A C4A C5A . . . . 162.8(3) ?
C5A Fe1A C4A C3A . . . . 119.3(4) ?
C7A Fe1A C4A C3A . . . . -163.0(3) ?
C8A Fe1A C4A C3A . . . . 161.8(5) ?
C9A Fe1A C4A C3A . . . . -42.2(8) ?
C2A Fe1A C4A C3A . . . . 37.8(3) ?
C1A Fe1A C4A C3A . . . . 81.7(3) ?
C6A Fe1A C4A C3A . . . . -119.9(3) ?
C10A Fe1A C4A C3A . . . . -77.8(4) ?
C3A C4A C5A C1A . . . . 0.9(5) ?
Fe1A C4A C5A C1A . . . . 59.8(3) ?
C3A C4A C5A Fe1A . . . . -58.8(3) ?
C2A C1A C5A C4A . . . . -0.5(5) ?
Fe1A C1A C5A C4A . . . . -60.1(3) ?
C2A C1A C5A Fe1A . . . . 59.6(3) ?
C7A Fe1A C5A C4A . . . . -119.8(3) ?
C8A Fe1A C5A C4A . . . . -161.7(3) ?
C9A Fe1A C5A C4A . . . . 166.1(5) ?
C2A Fe1A C5A C4A . . . . 81.5(3) ?
C1A Fe1A C5A C4A . . . . 119.5(4) ?
C3A Fe1A C5A C4A . . . . 37.8(3) ?
C6A Fe1A C5A C4A . . . . -78.6(4) ?
C10A Fe1A C5A C4A . . . . -48.8(7) ?
C7A Fe1A C5A C1A . . . . 120.6(3) ?
C8A Fe1A C5A C1A . . . . 78.8(3) ?
C9A Fe1A C5A C1A . . . . 46.6(6) ?
C2A Fe1A C5A C1A . . . . -38.0(3) ?
C3A Fe1A C5A C1A . . . . -81.8(3) ?
C6A Fe1A C5A C1A . . . . 161.9(3) ?
C4A Fe1A C5A C1A . . . . -119.5(4) ?
C10A Fe1A C5A C1A . . . . -168.3(6) ?
C5A Fe1A C6A C7A . . . . -75.2(4) ?
C8A Fe1A C6A C7A . . . . 37.7(3) ?
C9A Fe1A C6A C7A . . . . 81.6(3) ?
C2A Fe1A C6A C7A . . . . 165.9(5) ?
C1A Fe1A C6A C7A . . . . -39.9(7) ?
C3A Fe1A C6A C7A . . . . -159.8(3) ?
C4A Fe1A C6A C7A . . . . -117.2(3) ?
C10A Fe1A C6A C7A . . . . 118.8(4) ?
C5A Fe1A C6A C10A . . . . 166.0(3) ?
C7A Fe1A C6A C10A . . . . -118.8(4) ?
C8A Fe1A C6A C10A . . . . -81.1(3) ?
C9A Fe1A C6A C10A . . . . -37.2(3) ?
C2A Fe1A C6A C10A . . . . 47.1(7) ?
C1A Fe1A C6A C10A . . . . -158.7(5) ?
C3A Fe1A C6A C10A . . . . 81.4(3) ?
C4A Fe1A C6A C10A . . . . 123.9(3) ?
C10A C6A C7A C8A . . . . 0.0(5) ?
Fe1A C6A C7A C8A . . . . -59.7(3) ?
C10A C6A C7A Fe1A . . . . 59.6(3) ?
C5A Fe1A C7A C8A . . . . -117.8(3) ?
C9A Fe1A C7A C8A . . . . 37.4(3) ?
C2A Fe1A C7A C8A . . . . -46.6(7) ?
C1A Fe1A C7A C8A . . . . -76.4(3) ?
C3A Fe1A C7A C8A . . . . 170.0(5) ?
C6A Fe1A C7A C8A . . . . 119.1(4) ?
C4A Fe1A C7A C8A . . . . -159.1(3) ?
C10A Fe1A C7A C8A . . . . 81.0(3) ?
C5A Fe1A C7A C6A . . . . 123.1(3) ?
C8A Fe1A C7A C6A . . . . -119.1(4) ?
C9A Fe1A C7A C6A . . . . -81.7(3) ?
C2A Fe1A C7A C6A . . . . -165.7(5) ?
C1A Fe1A C7A C6A . . . . 164.6(3) ?
C3A Fe1A C7A C6A . . . . 50.9(6) ?
C4A Fe1A C7A C6A . . . . 81.8(3) ?
C10A Fe1A C7A C6A . . . . -38.1(3) ?
C6A C7A C8A C9A . . . . 0.8(5) ?
Fe1A C7A C8A C9A . . . . -59.0(3) ?
C6A C7A C8A Fe1A . . . . 59.8(3) ?
C5A Fe1A C8A C7A . . . . 79.5(3) ?
C9A Fe1A C8A C7A . . . . -119.9(4) ?
C2A Fe1A C8A C7A . . . . 161.9(3) ?
C1A Fe1A C8A C7A . . . . 121.1(3) ?
C3A Fe1A C8A C7A . . . . -168.8(5) ?
C6A Fe1A C8A C7A . . . . -37.9(3) ?
C4A Fe1A C8A C7A . . . . 49.0(6) ?
C10A Fe1A C8A C7A . . . . -82.1(3) ?
C5A Fe1A C8A C9A . . . . -160.6(3) ?
C7A Fe1A C8A C9A . . . . 119.9(4) ?
C2A Fe1A C8A C9A . . . . -78.1(4) ?
C1A Fe1A C8A C9A . . . . -118.9(3) ?
C3A Fe1A C8A C9A . . . . -48.8(7) ?
C6A Fe1A C8A C9A . . . . 82.0(3) ?
C4A Fe1A C8A C9A . . . . 168.9(5) ?
C10A Fe1A C8A C9A . . . . 37.8(3) ?
C7A C8A C9A C10A . . . . -1.3(5) ?
Fe1A C8A C9A C10A . . . . -60.2(3) ?
C7A C8A C9A Fe1A . . . . 58.9(3) ?
C5A Fe1A C9A C8A . . . . 44.9(6) ?
C7A Fe1A C9A C8A . . . . -37.3(3) ?
C2A Fe1A C9A C8A . . . . 120.9(3) ?
C1A Fe1A C9A C8A . . . . 78.3(4) ?
C3A Fe1A C9A C8A . . . . 162.2(3) ?
C6A Fe1A C9A C8A . . . . -81.3(3) ?
C4A Fe1A C9A C8A . . . . -165.4(6) ?
C10A Fe1A C9A C8A . . . . -118.9(4) ?
C5A Fe1A C9A C10A . . . . 163.7(5) ?
C7A Fe1A C9A C10A . . . . 81.6(3) ?
C8A Fe1A C9A C10A . . . . 118.9(4) ?
C2A Fe1A C9A C10A . . . . -120.2(3) ?
C1A Fe1A C9A C10A . . . . -162.8(3) ?
C3A Fe1A C9A C10A . . . . -78.9(4) ?
C6A Fe1A C9A C10A . . . . 37.6(3) ?
C4A Fe1A C9A C10A . . . . -46.6(8) ?
C8A C9A C10A C6A . . . . 1.3(5) ?
Fe1A C9A C10A C6A . . . . -58.4(3) ?
C8A C9A C10A C11A . . . . -177.9(4) ?
Fe1A C9A C10A C11A . . . . 122.4(5) ?
C8A C9A C10A Fe1A . . . . 59.7(3) ?
C7A C6A C10A C9A . . . . -0.8(5) ?
Fe1A C6A C10A C9A . . . . 58.3(3) ?
C7A C6A C10A C11A . . . . 178.4(4) ?
Fe1A C6A C10A C11A . . . . -122.5(5) ?
C7A C6A C10A Fe1A . . . . -59.1(3) ?
C5A Fe1A C10A C9A . . . . -159.0(6) ?
C7A Fe1A C10A C9A . . . . -81.8(3) ?
C8A Fe1A C10A C9A . . . . -38.0(3) ?
C2A Fe1A C10A C9A . . . . 78.5(3) ?
C1A Fe1A C10A C9A . . . . 40.9(6) ?
C3A Fe1A C10A C9A . . . . 121.4(3) ?
C6A Fe1A C10A C9A . . . . -119.8(4) ?
C4A Fe1A C10A C9A . . . . 164.0(3) ?
C5A Fe1A C10A C6A . . . . -39.2(7) ?
C7A Fe1A C10A C6A . . . . 38.0(3) ?
C8A Fe1A C10A C6A . . . . 81.9(3) ?
C9A Fe1A C10A C6A . . . . 119.8(4) ?
C2A Fe1A C10A C6A . . . . -161.6(3) ?
C1A Fe1A C10A C6A . . . . 160.8(5) ?
C3A Fe1A C10A C6A . . . . -118.7(3) ?
C4A Fe1A C10A C6A . . . . -76.2(4) ?
C5A Fe1A C10A C11A . . . . 78.9(8) ?
C7A Fe1A C10A C11A . . . . 156.0(5) ?
C8A Fe1A C10A C11A . . . . -160.1(5) ?
C9A Fe1A C10A C11A . . . . -122.1(6) ?
C2A Fe1A C10A C11A . . . . -43.6(5) ?
C1A Fe1A C10A C11A . . . . -81.2(7) ?
C3A Fe1A C10A C11A . . . . -0.7(5) ?
C6A Fe1A C10A C11A . . . . 118.0(6) ?
C4A Fe1A C10A C11A . . . . 41.9(5) ?
N2A N1A C11A C10A . . . . -179.9(4) ?
C9A C10A C11A N1A . . . . 0.6(8) ?
C6A C10A C11A N1A . . . . -178.5(4) ?
Fe1A C10A C11A N1A . . . . 92.2(5) ?
N1A N2A C12A N3A . . . . -1.0(7) ?
N1A N2A C12A S1A . . . . -178.6(3) ?
C11B N1B N2B C12B . . . . -176.0(4) ?
C10B Fe1B C1B C5B . . . . -161.2(3) ?
C4B Fe1B C1B C5B . . . . 37.8(3) ?
C6B Fe1B C1B C5B . . . . 163.7(4) ?
C3B Fe1B C1B C5B . . . . 82.1(3) ?
C9B Fe1B C1B C5B . . . . -117.9(3) ?
C7B Fe1B C1B C5B . . . . -43.4(8) ?
C8B Fe1B C1B C5B . . . . -76.7(4) ?
C2B Fe1B C1B C5B . . . . 119.3(4) ?
C10B Fe1B C1B C2B . . . . 79.6(3) ?
C4B Fe1B C1B C2B . . . . -81.5(3) ?
C6B Fe1B C1B C2B . . . . 44.4(6) ?
C3B Fe1B C1B C2B . . . . -37.2(3) ?
C9B Fe1B C1B C2B . . . . 122.8(3) ?
C7B Fe1B C1B C2B . . . . -162.6(6) ?
C5B Fe1B C1B C2B . . . . -119.3(4) ?
C8B Fe1B C1B C2B . . . . 164.0(3) ?
C5B C1B C2B C3B . . . . -0.9(6) ?
Fe1B C1B C2B C3B . . . . 58.9(4) ?
C5B C1B C2B Fe1B . . . . -59.7(4) ?
C10B Fe1B C2B C3B . . . . 122.0(3) ?
C4B Fe1B C2B C3B . . . . -38.1(3) ?
C6B Fe1B C2B C3B . . . . 79.4(4) ?
C9B Fe1B C2B C3B . . . . 164.0(3) ?
C1B Fe1B C2B C3B . . . . -119.6(5) ?
C7B Fe1B C2B C3B . . . . 46.9(6) ?
C5B Fe1B C2B C3B . . . . -82.1(3) ?
C8B Fe1B C2B C3B . . . . -164.9(6) ?
C10B Fe1B C2B C1B . . . . -118.4(3) ?
C4B Fe1B C2B C1B . . . . 81.4(3) ?
C6B Fe1B C2B C1B . . . . -161.0(3) ?
C3B Fe1B C2B C1B . . . . 119.6(5) ?
C9B Fe1B C2B C1B . . . . -76.4(4) ?
C7B Fe1B C2B C1B . . . . 166.5(5) ?
C5B Fe1B C2B C1B . . . . 37.5(3) ?
C8B Fe1B C2B C1B . . . . -45.3(8) ?
C1B C2B C3B C4B . . . . 0.6(6) ?
Fe1B C2B C3B C4B . . . . 59.4(4) ?
C1B C2B C3B Fe1B . . . . -58.9(4) ?
C10B Fe1B C3B C2B . . . . -76.3(4) ?
C4B Fe1B C3B C2B . . . . 119.0(5) ?
C6B Fe1B C3B C2B . . . . -118.2(3) ?
C9B Fe1B C3B C2B . . . . -43.4(8) ?
C1B Fe1B C3B C2B . . . . 37.4(3) ?
C7B Fe1B C3B C2B . . . . -160.0(3) ?
C5B Fe1B C3B C2B . . . . 81.0(3) ?
C8B Fe1B C3B C2B . . . . 167.7(5) ?
C10B Fe1B C3B C4B . . . . 164.7(3) ?
C6B Fe1B C3B C4B . . . . 122.8(3) ?
C9B Fe1B C3B C4B . . . . -162.4(6) ?
C1B Fe1B C3B C4B . . . . -81.6(3) ?
C7B Fe1B C3B C4B . . . . 81.0(4) ?
C5B Fe1B C3B C4B . . . . -38.0(3) ?
C8B Fe1B C3B C4B . . . . 48.7(7) ?
C2B Fe1B C3B C4B . . . . -119.0(5) ?
C2B C3B C4B C5B . . . . 0.0(6) ?
Fe1B C3B C4B C5B . . . . 60.2(3) ?
C2B C3B C4B Fe1B . . . . -60.2(4) ?
C10B Fe1B C4B C5B . . . . -160.3(6) ?
C6B Fe1B C4B C5B . . . . 165.5(3) ?
C3B Fe1B C4B C5B . . . . -118.5(5) ?
C9B Fe1B C4B C5B . . . . 46.9(7) ?
C1B Fe1B C4B C5B . . . . -37.5(3) ?
C7B Fe1B C4B C5B . . . . 123.6(3) ?
C8B Fe1B C4B C5B . . . . 81.6(4) ?
C2B Fe1B C4B C5B . . . . -81.1(3) ?
C10B Fe1B C4B C3B . . . . -41.9(8) ?
C6B Fe1B C4B C3B . . . . -76.1(4) ?
C9B Fe1B C4B C3B . . . . 165.4(5) ?
C1B Fe1B C4B C3B . . . . 81.0(3) ?
C7B Fe1B C4B C3B . . . . -118.0(3) ?
C5B Fe1B C4B C3B . . . . 118.5(5) ?
C8B Fe1B C4B C3B . . . . -160.0(3) ?
C2B Fe1B C4B C3B . . . . 37.4(3) ?
C2B C1B C5B C4B . . . . 0.9(6) ?
Fe1B C1B C5B C4B . . . . -59.1(4) ?
C2B C1B C5B Fe1B . . . . 60.0(4) ?
C3B C4B C5B C1B . . . . -0.5(6) ?
Fe1B C4B C5B C1B . . . . 59.4(3) ?
C3B C4B C5B Fe1B . . . . -59.9(4) ?
C10B Fe1B C5B C1B . . . . 44.5(6) ?
C4B Fe1B C5B C1B . . . . -119.2(4) ?
C6B Fe1B C5B C1B . . . . -159.6(6) ?
C3B Fe1B C5B C1B . . . . -80.9(3) ?
C9B Fe1B C5B C1B . . . . 80.6(3) ?
C7B Fe1B C5B C1B . . . . 164.8(3) ?
C8B Fe1B C5B C1B . . . . 123.1(3) ?
C2B Fe1B C5B C1B . . . . -37.5(3) ?
C10B Fe1B C5B C4B . . . . 163.7(5) ?
C6B Fe1B C5B C4B . . . . -40.4(8) ?
C3B Fe1B C5B C4B . . . . 38.3(3) ?
C9B Fe1B C5B C4B . . . . -160.3(3) ?
C1B Fe1B C5B C4B . . . . 119.2(4) ?
C7B Fe1B C5B C4B . . . . -76.1(4) ?
C8B Fe1B C5B C4B . . . . -117.7(3) ?
C2B Fe1B C5B C4B . . . . 81.6(3) ?
C10B Fe1B C6B C7B . . . . 118.7(4) ?
C4B Fe1B C6B C7B . . . . -77.7(3) ?
C3B Fe1B C6B C7B . . . . -119.3(3) ?
C9B Fe1B C6B C7B . . . . 80.5(3) ?
C1B Fe1B C6B C7B . . . . 167.4(5) ?
C5B Fe1B C6B C7B . . . . -47.1(7) ?
C8B Fe1B C6B C7B . . . . 37.1(3) ?
C2B Fe1B C6B C7B . . . . -160.8(3) ?
C4B Fe1B C6B C10B . . . . 163.6(3) ?
C3B Fe1B C6B C10B . . . . 121.9(3) ?
C9B Fe1B C6B C10B . . . . -38.2(3) ?
C1B Fe1B C6B C10B . . . . 48.6(6) ?
C7B Fe1B C6B C10B . . . . -118.7(4) ?
C5B Fe1B C6B C10B . . . . -165.8(6) ?
C8B Fe1B C6B C10B . . . . -81.6(3) ?
C2B Fe1B C6B C10B . . . . 80.5(3) ?
C10B C6B C7B C8B . . . . -0.3(5) ?
Fe1B C6B C7B C8B . . . . -59.3(3) ?
C10B C6B C7B Fe1B . . . . 59.1(3) ?
C10B Fe1B C7B C8B . . . . 81.6(3) ?
C4B Fe1B C7B C8B . . . . -118.5(3) ?
C6B Fe1B C7B C8B . . . . 119.9(4) ?
C3B Fe1B C7B C8B . . . . -161.4(3) ?
C9B Fe1B C7B C8B . . . . 37.1(3) ?
C1B Fe1B C7B C8B . . . . -43.9(8) ?
C5B Fe1B C7B C8B . . . . -76.9(3) ?
C2B Fe1B C7B C8B . . . . 165.1(5) ?
C10B Fe1B C7B C6B . . . . -38.2(3) ?
C4B Fe1B C7B C6B . . . . 121.6(3) ?
C3B Fe1B C7B C6B . . . . 78.8(3) ?
C9B Fe1B C7B C6B . . . . -82.8(3) ?
C1B Fe1B C7B C6B . . . . -163.8(6) ?
C5B Fe1B C7B C6B . . . . 163.2(3) ?
C8B Fe1B C7B C6B . . . . -119.9(4) ?
C2B Fe1B C7B C6B . . . . 45.2(6) ?
C6B C7B C8B C9B . . . . 0.2(5) ?
Fe1B C7B C8B C9B . . . . -58.9(3) ?
C6B C7B C8B Fe1B . . . . 59.0(3) ?
C10B Fe1B C8B C7B . . . . -81.6(3) ?
C4B Fe1B C8B C7B . . . . 80.1(3) ?
C6B Fe1B C8B C7B . . . . -37.4(3) ?
C3B Fe1B C8B C7B . . . . 44.7(6) ?
C9B Fe1B C8B C7B . . . . -120.1(4) ?
C1B Fe1B C8B C7B . . . . 164.6(3) ?
C5B Fe1B C8B C7B . . . . 122.9(3) ?
C2B Fe1B C8B C7B . . . . -161.1(6) ?
C10B Fe1B C8B C9B . . . . 38.5(3) ?
C4B Fe1B C8B C9B . . . . -159.8(3) ?
C6B Fe1B C8B C9B . . . . 82.7(3) ?
C3B Fe1B C8B C9B . . . . 164.8(5) ?
C1B Fe1B C8B C9B . . . . -75.3(4) ?
C7B Fe1B C8B C9B . . . . 120.1(4) ?
C5B Fe1B C8B C9B . . . . -117.0(3) ?
C2B Fe1B C8B C9B . . . . -41.0(8) ?
C7B C8B C9B C10B . . . . 0.0(5) ?
Fe1B C8B C9B C10B . . . . -58.9(3) ?
C7B C8B C9B Fe1B . . . . 59.0(3) ?
C10B Fe1B C9B C8B . . . . -118.7(4) ?
C4B Fe1B C9B C8B . . . . 48.1(6) ?
C6B Fe1B C9B C8B . . . . -80.7(3) ?
C3B Fe1B C9B C8B . . . . -162.0(6) ?
C1B Fe1B C9B C8B . . . . 124.1(3) ?
C7B Fe1B C9B C8B . . . . -37.0(3) ?
C5B Fe1B C9B C8B . . . . 82.0(3) ?
C2B Fe1B C9B C8B . . . . 165.4(3) ?
C4B Fe1B C9B C10B . . . . 166.7(5) ?
C6B Fe1B C9B C10B . . . . 38.0(3) ?
C3B Fe1B C9B C10B . . . . -43.4(7) ?
C1B Fe1B C9B C10B . . . . -117.3(3) ?
C7B Fe1B C9B C10B . . . . 81.6(3) ?
C5B Fe1B C9B C10B . . . . -159.4(3) ?
C8B Fe1B C9B C10B . . . . 118.7(4) ?
C2B Fe1B C9B C10B . . . . -75.9(3) ?
C7B C6B C10B C9B . . . . 0.3(5) ?
Fe1B C6B C10B C9B . . . . 60.0(3) ?
C7B C6B C10B C11B . . . . -172.7(4) ?
Fe1B C6B C10B C11B . . . . -113.0(5) ?
C7B C6B C10B Fe1B . . . . -59.7(3) ?
C8B C9B C10B C6B . . . . -0.2(5) ?
Fe1B C9B C10B C6B . . . . -60.0(3) ?
C8B C9B C10B C11B . . . . 172.8(5) ?
Fe1B C9B C10B C11B . . . . 113.0(5) ?
C8B C9B C10B Fe1B . . . . 59.8(3) ?
C4B Fe1B C10B C6B . . . . -45.2(7) ?
C3B Fe1B C10B C6B . . . . -76.9(3) ?
C9B Fe1B C10B C6B . . . . 118.9(4) ?
C1B Fe1B C10B C6B . . . . -159.5(3) ?
C7B Fe1B C10B C6B . . . . 37.8(3) ?
C5B Fe1B C10B C6B . . . . 168.5(5) ?
C8B Fe1B C10B C6B . . . . 81.2(3) ?
C2B Fe1B C10B C6B . . . . -117.8(3) ?
C4B Fe1B C10B C9B . . . . -164.1(6) ?
C6B Fe1B C10B C9B . . . . -118.9(4) ?
C3B Fe1B C10B C9B . . . . 164.3(3) ?
C1B Fe1B C10B C9B . . . . 81.6(3) ?
C7B Fe1B C10B C9B . . . . -81.1(3) ?
C5B Fe1B C10B C9B . . . . 49.6(6) ?
C8B Fe1B C10B C9B . . . . -37.7(3) ?
C2B Fe1B C10B C9B . . . . 123.4(3) ?
C4B Fe1B C10B C11B . . . . 75.1(8) ?
C6B Fe1B C10B C11B . . . . 120.4(5) ?
C3B Fe1B C10B C11B . . . . 43.5(5) ?
C9B Fe1B C10B C11B . . . . -120.8(5) ?
C1B Fe1B C10B C11B . . . . -39.1(5) ?
C7B Fe1B C10B C11B . . . . 158.2(4) ?
C5B Fe1B C10B C11B . . . . -71.1(7) ?
C8B Fe1B C10B C11B . . . . -158.4(4) ?
C2B Fe1B C10B C11B . . . . 2.6(4) ?
N2B N1B C11B C10B . . . . -171.3(4) ?
C6B C10B C11B N1B . . . . -172.7(5) ?
C9B C10B C11B N1B . . . . 15.5(7) ?
Fe1B C10B C11B N1B . . . . 101.5(5) ?
N1B N2B C12B N3B . . . . 10.6(7) ?
N1B N2B C12B S1B . . . . -168.9(3) ?
