#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/34/2213432.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_2213432
loop_
_publ_author_name
'Guan, Jin-Tao'
'Yu, Guang-Ao'
'Yin, Jun'
'Lin, Yan'
'Liu, Sheng-Hua'
_publ_section_title
1-[(Z)-5-Ferrocenylvinyl-2-methylthien-3-yl]-2-[(E)-5-ferrocenylvinyl-2-methylthien-3-yl]cyclopentene
_journal_coeditor_code           LH2302
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1499
_journal_page_last               m1500
_journal_paper_doi               10.1107/S1600536807019708
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Fe2 (C5 H5)2 (C29 H26 S2)]'
_chemical_formula_moiety         'C39 H36 Fe2 S2'
_chemical_formula_sum            'C39 H36 Fe2 S2'
_chemical_formula_weight         680.50
_chemical_name_systematic
;
1-[(Z)-5-Ferrocenylvinyl-2-methylthien-3-yl]-2-[(E)-5-
ferrocenylvinyl-2-methylthien-3-yl]cyclopentene
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.3420(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.2228(11)
_cell_length_b                   20.1251(14)
_cell_length_c                   10.2569(7)
_cell_measurement_reflns_used    9856
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      24.81
_cell_measurement_theta_min      2.29
_cell_volume                     3229.4(4)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and 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  0.0310
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            26882
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    1.055
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.514
_refine_diff_density_min         -0.239
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         7039
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0453
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0552P)²+0.6965P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1058
_refine_ls_wR_factor_ref         0.1119
_reflns_number_gt                5780
_reflns_number_total             7039
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            lh2302.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

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

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2213432
_cod_database_fobs_code          2213432
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_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
Fe Fe1 1.18402(2) 0.663110(16) 0.75316(3) 0.04410(11) Uani d . 1
Fe Fe2 0.85733(3) 0.538118(16) 0.75137(3) 0.04778(12) Uani d . 1
S S1 0.85485(4) 0.64068(4) 0.29976(8) 0.06092(19) Uani d . 1
S S2 0.52726(5) 0.47218(4) 0.29794(10) 0.0731(2) Uani d . 1
C C1 1.2362(2) 0.63085(15) 0.9452(3) 0.0735(9) Uani d . 1
H H1 1.2769 0.6556 1.0163 0.088 Uiso calc R 1
C C2 1.1484(2) 0.63280(14) 0.9201(3) 0.0684(8) Uani d . 1
H H2 1.1164 0.6595 0.9700 0.082 Uiso calc R 1
C C3 1.1128(2) 0.59157(13) 0.8113(3) 0.0645(7) Uani d . 1
H H3 1.0516 0.5839 0.7722 0.077 Uiso calc R 1
C C4 1.1794(2) 0.56275(13) 0.7670(3) 0.0715(9) Uani d . 1
H H4 1.1733 0.5309 0.6927 0.086 Uiso calc R 1
C C5 1.2575(2) 0.58763(16) 0.8520(3) 0.0767(9) Uani d . 1
H H5 1.3153 0.5762 0.8470 0.092 Uiso calc R 1
C C6 1.13272(18) 0.75430(12) 0.7013(3) 0.0549(6) Uani d . 1
H H6 1.0933 0.7775 0.7435 0.066 Uiso calc R 1
C C7 1.2226(2) 0.75825(13) 0.7423(3) 0.0626(7) Uani d . 1
H H7 1.2563 0.7846 0.8180 0.075 Uiso calc R 1
C C8 1.25576(18) 0.71758(14) 0.6568(3) 0.0627(7) Uani d . 1
H H8 1.3164 0.7107 0.6626 0.075 Uiso calc R 1
C C9 1.18615(16) 0.68793(13) 0.5619(3) 0.0522(6) Uani d . 1
H H9 1.1903 0.6567 0.4906 0.063 Uiso calc R 1
C C10 1.10899(16) 0.71094(11) 0.5876(2) 0.0466(5) Uani d . 1
C C11 1.02391(16) 0.69136(12) 0.5079(3) 0.0505(6) Uani d . 1
H H11 1.0214 0.6562 0.4481 0.061 Uiso calc R 1
C C12 0.94997(17) 0.71804(13) 0.5112(3) 0.0557(6) Uani d . 1
H H12 0.9518 0.7526 0.5720 0.067 Uiso calc R 1
C C13 0.86658(17) 0.69846(12) 0.4291(3) 0.0544(6) Uani d . 1
C C14 0.78887(17) 0.72052(12) 0.4357(3) 0.0561(6) Uani d . 1
H H14 0.7818 0.7526 0.4970 0.067 Uiso calc R 1
C C15 0.71871(16) 0.69000(12) 0.3400(3) 0.0542(6) Uani d . 1
C C16 0.74438(17) 0.64556(14) 0.2583(3) 0.0571(7) Uani d . 1
C C17 0.6933(2) 0.60468(18) 0.1444(3) 0.0795(9) Uani d . 1
H H17A 0.6841 0.5614 0.1771 0.119 Uiso calc R 1
H H17B 0.7238 0.6005 0.0763 0.119 Uiso calc R 1
H H17C 0.6393 0.6258 0.1063 0.119 Uiso calc R 1
C C18 0.62861(17) 0.70832(13) 0.3268(3) 0.0620(7) Uani d . 1
C C19 0.6028(2) 0.78114(15) 0.3189(5) 0.1008(14) Uani d . 1
H H19A 0.6340 0.8051 0.3988 0.121 Uiso calc R 1
H H19B 0.6129 0.8022 0.2395 0.121 Uiso calc R 1
C C20 0.5089(2) 0.77870(17) 0.3104(6) 0.131(2) Uani d . 1
H H20A 0.4984 0.7991 0.3901 0.158 Uiso calc R 1
H H20B 0.4771 0.8032 0.2316 0.158 Uiso calc R 1
C C21 0.4803(2) 0.70885(15) 0.3005(5) 0.1016(14) Uani d . 1
H H21A 0.4405 0.7001 0.2134 0.122 Uiso calc R 1
H H21B 0.4529 0.6982 0.3712 0.122 Uiso calc R 1
C C22 0.56207(18) 0.66874(13) 0.3173(3) 0.0614(7) Uani d . 1
C C23 0.56257(16) 0.59575(13) 0.3313(3) 0.0556(6) Uani d . 1
C C24 0.51200(18) 0.55265(15) 0.2419(3) 0.0662(8) Uani d . 1
C C25 0.4494(2) 0.5668(2) 0.1076(4) 0.1027(13) Uani d . 1
H H25A 0.3945 0.5771 0.1214 0.154 Uiso calc R 1
H H25B 0.4444 0.5284 0.0505 0.154 Uiso calc R 1
H H25C 0.4692 0.6038 0.0653 0.154 Uiso calc R 1
C C26 0.60271(17) 0.49488(13) 0.4437(3) 0.0577(7) Uani d . 1
C C27 0.61410(16) 0.56189(12) 0.4453(3) 0.0537(6) Uani d . 1
H H27 0.6526 0.5838 0.5155 0.064 Uiso calc R 1
C C28 0.6330(2) 0.44476(13) 0.5490(4) 0.0702(8) Uani d . 1
H H28 0.5915 0.4153 0.5610 0.084 Uiso calc R 1
C C29 0.71134(19) 0.43497(13) 0.6305(3) 0.0624(7) Uani d . 1
H H29 0.7132 0.4042 0.6989 0.075 Uiso calc R 1
C C30 0.79406(18) 0.46322(11) 0.6326(3) 0.0506(6) Uani d . 1
C C31 0.87099(18) 0.43925(12) 0.7245(3) 0.0566(7) Uani d . 1
H H31 0.8743 0.4048 0.7932 0.068 Uiso calc R 1
C C32 0.94123(18) 0.47362(13) 0.6996(3) 0.0565(7) Uani d . 1
H H32 1.0015 0.4675 0.7480 0.068 Uiso calc R 1
C C33 0.90878(17) 0.51926(13) 0.5932(3) 0.0527(6) Uani d . 1
H H33 0.9429 0.5504 0.5558 0.063 Uiso calc R 1
C C34 0.81881(16) 0.51343(12) 0.5523(2) 0.0488(6) Uani d . 1
H H34 0.7801 0.5394 0.4809 0.059 Uiso calc R 1
C C35 0.7722(2) 0.57872(16) 0.8412(3) 0.0757(9) Uani d . 1
H H35 0.7121 0.5660 0.8257 0.091 Uiso calc R 1
C C36 0.8428(3) 0.55120(16) 0.9403(3) 0.0789(10) Uani d . 1
H H36 0.8398 0.5159 1.0047 0.095 Uiso calc R 1
C C37 0.9172(3) 0.58354(17) 0.9295(3) 0.0783(9) Uani d . 1
H H37 0.9755 0.5747 0.9844 0.094 Uiso calc R 1
C C38 0.8932(3) 0.63091(14) 0.8256(3) 0.0757(9) Uani d . 1
H H38 0.9322 0.6606 0.7950 0.091 Uiso calc R 1
C C39 0.8041(2) 0.62790(14) 0.7715(3) 0.0730(9) Uani d . 1
H H39 0.7703 0.6554 0.6977 0.088 Uiso calc R 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'
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_publ_flag
C7 Fe1 C6 40.67(11) ?
C7 Fe1 C4 164.32(14) ?
C6 Fe1 C4 154.14(13) ?
C7 Fe1 C5 125.86(13) ?
C6 Fe1 C5 162.75(13) ?
C4 Fe1 C5 41.16(13) ?
C7 Fe1 C3 153.31(13) ?
C6 Fe1 C3 119.51(12) ?
C4 Fe1 C3 40.45(13) ?
C5 Fe1 C3 68.11(14) ?
C7 Fe1 C9 68.31(11) ?
C6 Fe1 C9 68.60(11) ?
C4 Fe1 C9 108.82(11) ?
C5 Fe1 C9 120.56(13) ?
C3 Fe1 C9 127.84(11) ?
C7 Fe1 C1 107.42(12) ?
C6 Fe1 C1 125.45(12) ?
C4 Fe1 C1 68.16(12) ?
C5 Fe1 C1 40.35(13) ?
C3 Fe1 C1 67.22(13) ?
C9 Fe1 C1 154.66(14) ?
C7 Fe1 C8 40.51(12) ?
C6 Fe1 C8 68.46(12) ?
C4 Fe1 C8 127.39(13) ?
C5 Fe1 C8 108.07(14) ?
C3 Fe1 C8 165.24(12) ?
C9 Fe1 C8 40.66(11) ?
C1 Fe1 C8 119.81(14) ?
C7 Fe1 C2 119.27(12) ?
C6 Fe1 C2 107.65(12) ?
C4 Fe1 C2 67.62(12) ?
C5 Fe1 C2 67.41(14) ?
C3 Fe1 C2 39.85(12) ?
C9 Fe1 C2 164.61(12) ?
C1 Fe1 C2 39.59(13) ?
C8 Fe1 C2 153.38(13) ?
C7 Fe1 C10 68.58(11) ?
C6 Fe1 C10 40.93(10) ?
C4 Fe1 C10 120.06(11) ?
C5 Fe1 C10 155.18(12) ?
C3 Fe1 C10 108.47(11) ?
C9 Fe1 C10 40.81(10) ?
C1 Fe1 C10 163.04(13) ?
C8 Fe1 C10 68.61(11) ?
C2 Fe1 C10 126.73(12) ?
C35 Fe2 C31 124.75(13) ?
C35 Fe2 C36 41.22(13) ?
C31 Fe2 C36 107.54(12) ?
C35 Fe2 C34 119.36(13) ?
C31 Fe2 C34 68.86(10) ?
C36 Fe2 C34 155.24(14) ?
C35 Fe2 C30 105.92(13) ?
C31 Fe2 C30 41.31(10) ?
C36 Fe2 C30 119.98(13) ?
C34 Fe2 C30 41.04(10) ?
C35 Fe2 C39 40.26(13) ?
C31 Fe2 C39 161.49(14) ?
C36 Fe2 C39 68.20(13) ?
C34 Fe2 C39 107.03(12) ?
C30 Fe2 C39 123.85(13) ?
C35 Fe2 C38 67.84(14) ?
C31 Fe2 C38 156.45(14) ?
C36 Fe2 C38 67.62(14) ?
C34 Fe2 C38 125.41(12) ?
C30 Fe2 C38 161.53(13) ?
C39 Fe2 C38 40.34(14) ?
C35 Fe2 C37 68.47(15) ?
C31 Fe2 C37 121.12(13) ?
C36 Fe2 C37 40.23(14) ?
C34 Fe2 C37 162.62(13) ?
C30 Fe2 C37 155.61(13) ?
C39 Fe2 C37 68.08(14) ?
C38 Fe2 C37 40.25(13) ?
C35 Fe2 C33 154.96(13) ?
C31 Fe2 C33 68.18(11) ?
C36 Fe2 C33 162.80(14) ?
C34 Fe2 C33 40.53(10) ?
C30 Fe2 C33 68.60(11) ?
C39 Fe2 C33 121.19(12) ?
C38 Fe2 C33 109.22(13) ?
C37 Fe2 C33 126.47(13) ?
C35 Fe2 C32 162.43(13) ?
C31 Fe2 C32 40.53(11) ?
C36 Fe2 C32 125.60(13) ?
C34 Fe2 C32 68.51(10) ?
C30 Fe2 C32 68.93(11) ?
C39 Fe2 C32 156.43(13) ?
C38 Fe2 C32 122.16(14) ?
C37 Fe2 C32 108.88(13) ?
C33 Fe2 C32 40.47(10) ?
C16 S1 C13 92.67(13) ?
C24 S2 C26 92.68(14) ?
C2 C1 C5 108.6(3) ?
C2 C1 Fe1 70.43(17) ?
C5 C1 Fe1 69.64(17) ?
C2 C1 H1 125.7 ?
C5 C1 H1 125.7 ?
Fe1 C1 H1 125.7 ?
C1 C2 C3 108.9(3) ?
C1 C2 Fe1 69.99(18) ?
C3 C2 Fe1 69.78(16) ?
C1 C2 H2 125.6 ?
C3 C2 H2 125.6 ?
Fe1 C2 H2 125.6 ?
C2 C3 C4 108.4(3) ?
C2 C3 Fe1 70.37(17) ?
C4 C3 Fe1 69.61(17) ?
C2 C3 H3 125.8 ?
C4 C3 H3 125.8 ?
Fe1 C3 H3 125.8 ?
C3 C4 C5 107.0(3) ?
C3 C4 Fe1 69.94(15) ?
C5 C4 Fe1 69.48(16) ?
C3 C4 H4 126.5 ?
C5 C4 H4 126.5 ?
Fe1 C4 H4 126.5 ?
C1 C5 C4 107.2(3) ?
C1 C5 Fe1 70.01(17) ?
C4 C5 Fe1 69.37(16) ?
C1 C5 H5 126.4 ?
C4 C5 H5 126.4 ?
Fe1 C5 H5 126.4 ?
C7 C6 C10 108.2(2) ?
C7 C6 Fe1 69.64(15) ?
C10 C6 Fe1 70.34(13) ?
C7 C6 H6 125.9 ?
C10 C6 H6 125.9 ?
Fe1 C6 H6 125.9 ?
C8 C7 C6 108.5(2) ?
C8 C7 Fe1 70.07(15) ?
C6 C7 Fe1 69.69(14) ?
C8 C7 H7 125.7 ?
C6 C7 H7 125.7 ?
Fe1 C7 H7 125.7 ?
C7 C8 C9 107.9(3) ?
C7 C8 Fe1 69.42(15) ?
C9 C8 Fe1 69.60(14) ?
C7 C8 H8 126.1 ?
C9 C8 H8 126.1 ?
Fe1 C8 H8 126.1 ?
C8 C9 C10 108.5(2) n
C8 C9 Fe1 69.74(15) ?
C10 C9 Fe1 70.18(14) ?
C8 C9 H9 125.8 ?
C10 C9 H9 125.8 ?
Fe1 C9 H9 125.8 ?
C9 C10 C6 106.9(2) n
C9 C10 C11 123.8(2) n
C6 C10 C11 129.4(2) n
C9 C10 Fe1 69.01(14) ?
C6 C10 Fe1 68.73(14) ?
C11 C10 Fe1 127.14(16) ?
C12 C11 C10 127.3(3) n
C12 C11 H11 116.4 ?
C10 C11 H11 116.4 ?
C11 C12 C13 126.1(3) n
C11 C12 H12 116.9 ?
C13 C12 H12 116.9 ?
C14 C13 C12 128.4(3) n
C14 C13 S1 110.0(2) ?
C12 C13 S1 121.6(2) n
C13 C14 C15 114.0(3) ?
C13 C14 H14 123.0 ?
C15 C14 H14 123.0 ?
C16 C15 C14 112.7(2) ?
C16 C15 C18 124.2(3) ?
C14 C15 C18 123.0(3) ?
C15 C16 C17 130.4(3) ?
C15 C16 S1 110.5(2) ?
C17 C16 S1 119.1(2) ?
C16 C17 H17A 109.5 ?
C16 C17 H17B 109.5 ?
H17A C17 H17B 109.5 ?
C16 C17 H17C 109.5 ?
H17A C17 H17C 109.5 ?
H17B C17 H17C 109.5 ?
C22 C18 C15 128.6(2) n
C22 C18 C19 111.6(2) ?
C15 C18 C19 119.8(2) ?
C20 C19 C18 103.4(3) ?
C20 C19 H19A 111.1 ?
C18 C19 H19A 111.1 ?
C20 C19 H19B 111.1 ?
C18 C19 H19B 111.1 ?
H19A C19 H19B 109.0 ?
C21 C20 C19 109.3(3) ?
C21 C20 H20A 109.8 ?
C19 C20 H20A 109.8 ?
C21 C20 H20B 109.8 ?
C19 C20 H20B 109.8 ?
H20A C20 H20B 108.3 ?
C20 C21 C22 104.4(3) ?
C20 C21 H21A 110.9 ?
C22 C21 H21A 110.9 ?
C20 C21 H21B 110.9 ?
C22 C21 H21B 110.9 ?
H21A C21 H21B 108.9 ?
C18 C22 C23 127.5(2) n
C18 C22 C21 111.0(2) ?
C23 C22 C21 121.4(2) ?
C24 C23 C27 111.5(2) ?
C24 C23 C22 125.4(3) ?
C27 C23 C22 123.0(3) ?
C23 C24 C25 129.3(3) ?
C23 C24 S2 111.5(2) ?
C25 C24 S2 119.2(2) ?
C24 C25 H25A 109.5 ?
C24 C25 H25B 109.5 ?
H25A C25 H25B 109.5 ?
C24 C25 H25C 109.5 ?
H25A C25 H25C 109.5 ?
H25B C25 H25C 109.5 ?
C27 C26 C28 131.0(3) ?
C27 C26 S2 109.6(2) ?
C28 C26 S2 118.7(2) n
C26 C27 C23 114.7(3) ?
C26 C27 H27 122.7 ?
C23 C27 H27 122.7 ?
C29 C28 C26 129.8(3) n
C29 C28 H28 115.1 ?
C26 C28 H28 115.1 ?
C28 C29 C30 132.3(3) n
C28 C29 H29 113.9 ?
C30 C29 H29 113.9 ?
C34 C30 C31 106.8(2) ?
C34 C30 C29 132.0(2) n
C31 C30 C29 121.2(2) n
C34 C30 Fe2 69.33(14) ?
C31 C30 Fe2 69.05(14) ?
C29 C30 Fe2 128.01(19) ?
C32 C31 C30 108.6(2) n
C32 C31 Fe2 70.54(14) ?
C30 C31 Fe2 69.64(13) ?
C32 C31 H31 125.7 ?
C30 C31 H31 125.7 ?
Fe2 C31 H31 125.7 ?
C31 C32 C33 107.7(2) ?
C31 C32 Fe2 68.93(15) ?
C33 C32 Fe2 69.64(14) ?
C31 C32 H32 126.2 ?
C33 C32 H32 126.2 ?
Fe2 C32 H32 126.2 ?
C34 C33 C32 108.6(2) ?
C34 C33 Fe2 69.21(14) ?
C32 C33 Fe2 69.90(15) ?
C34 C33 H33 125.7 ?
C32 C33 H33 125.7 ?
Fe2 C33 H33 125.7 ?
C33 C34 C30 108.3(2) ?
C33 C34 Fe2 70.26(14) ?
C30 C34 Fe2 69.63(14) ?
C33 C34 H34 125.9 ?
C30 C34 H34 125.9 ?
Fe2 C34 H34 125.9 ?
C39 C35 C36 107.6(3) ?
C39 C35 Fe2 70.36(17) ?
C36 C35 Fe2 69.63(17) ?
C39 C35 H35 126.2 ?
C36 C35 H35 126.2 ?
Fe2 C35 H35 126.2 ?
C37 C36 C35 108.0(3) ?
C37 C36 Fe2 70.41(17) ?
C35 C36 Fe2 69.15(16) ?
C37 C36 H36 126.0 ?
C35 C36 H36 126.0 ?
Fe2 C36 H36 126.0 ?
C36 C37 C38 107.6(3) ?
C36 C37 Fe2 69.35(18) ?
C38 C37 Fe2 69.79(17) ?
C36 C37 H37 126.2 ?
C38 C37 H37 126.2 ?
Fe2 C37 H37 126.2 ?
C37 C38 C39 108.6(3) ?
C37 C38 Fe2 69.95(17) ?
C39 C38 Fe2 69.62(17) ?
C37 C38 H38 125.7 ?
C39 C38 H38 125.7 ?
Fe2 C38 H38 125.7 ?
C35 C39 C38 108.1(3) ?
C35 C39 Fe2 69.39(16) ?
C38 C39 Fe2 70.04(17) ?
C35 C39 H39 126.0 ?
C38 C39 H39 126.0 ?
Fe2 C39 H39 126.0 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 C7 2.027(3) ?
Fe1 C6 2.027(2) ?
Fe1 C4 2.028(3) ?
Fe1 C5 2.029(3) ?
Fe1 C3 2.032(3) ?
Fe1 C9 2.033(2) ?
Fe1 C1 2.034(3) ?
Fe1 C8 2.035(3) ?
Fe1 C2 2.039(3) ?
Fe1 C10 2.049(2) n
Fe2 C35 2.024(3) ?
Fe2 C31 2.029(2) ?
Fe2 C36 2.031(3) ?
Fe2 C34 2.033(2) ?
Fe2 C30 2.037(3) n
Fe2 C39 2.037(3) ?
Fe2 C38 2.042(3) ?
Fe2 C37 2.044(3) ?
Fe2 C33 2.047(2) ?
Fe2 C32 2.050(3) ?
S1 C16 1.732(3) ?
S1 C13 1.736(3) ?
S2 C24 1.714(3) ?
S2 C26 1.725(3) ?
C1 C2 1.379(5) ?
C1 C5 1.401(5) ?
C1 H1 0.9800 ?
C2 C3 1.388(4) ?
C2 H2 0.9800 ?
C3 C4 1.403(4) ?
C3 H3 0.9800 ?
C4 C5 1.426(4) ?
C4 H4 0.9800 ?
C5 H5 0.9800 ?
C6 C7 1.409(4) ?
C6 C10 1.425(3) ?
C6 H6 0.9800 ?
C7 C8 1.406(4) ?
C7 H7 0.9800 ?
C8 C9 1.413(4) ?
C8 H8 0.9800 ?
C9 C10 1.423(3) ?
C9 H9 0.9800 ?
C10 C11 1.460(3) n
C11 C12 1.323(3) n
C11 H11 0.9300 ?
C12 C13 1.446(4) n
C12 H12 0.9300 ?
C13 C14 1.355(3) ?
C14 C15 1.430(4) ?
C14 H14 0.9300 ?
C15 C16 1.364(4) ?
C15 C18 1.479(4) ?
C16 C17 1.489(4) n
C17 H17A 0.9600 ?
C17 H17B 0.9600 ?
C17 H17C 0.9600 ?
C18 C22 1.324(4) n
C18 C19 1.520(4) ?
C19 C20 1.503(4) ?
C19 H19A 0.9700 ?
C19 H19B 0.9700 ?
C20 C21 1.475(4) ?
C20 H20A 0.9700 ?
C20 H20B 0.9700 ?
C21 C22 1.523(4) ?
C21 H21A 0.9700 ?
C21 H21B 0.9700 ?
C22 C23 1.476(3) ?
C23 C24 1.367(4) ?
C23 C27 1.419(4) ?
C24 C25 1.507(4) n
C25 H25A 0.9600 ?
C25 H25B 0.9600 ?
C25 H25C 0.9600 ?
C26 C27 1.361(3) ?
C26 C28 1.464(4) n
C27 H27 0.9300 ?
C28 C29 1.339(4) n
C28 H28 0.9300 ?
C29 C30 1.452(4) n
C29 H29 0.9300 ?
C30 C34 1.427(3) ?
C30 C31 1.434(4) ?
C31 C32 1.413(4) ?
C31 H31 0.9800 ?
C32 C33 1.417(4) ?
C32 H32 0.9800 ?
C33 C34 1.413(4) ?
C33 H33 0.9800 ?
C34 H34 0.9800 ?
C35 C39 1.398(4) ?
C35 C36 1.427(5) ?
C35 H35 0.9800 ?
C36 C37 1.402(5) ?
C36 H36 0.9800 ?
C37 C38 1.406(4) ?
C37 H37 0.9800 ?
C38 C39 1.406(5) ?
C38 H38 0.9800 ?
C39 H39 0.9800 ?
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
C7 Fe1 C1 C2 115.13(19)
C6 Fe1 C1 C2 73.9(2)
C4 Fe1 C1 C2 -80.9(2)
C5 Fe1 C1 C2 -119.5(3)
C3 Fe1 C1 C2 -36.98(18)
C9 Fe1 C1 C2 -168.9(2)
C8 Fe1 C1 C2 157.52(18)
C10 Fe1 C1 C2 41.6(5)
C7 Fe1 C1 C5 -125.4(2)
C6 Fe1 C1 C5 -166.6(2)
C4 Fe1 C1 C5 38.6(2)
C3 Fe1 C1 C5 82.5(2)
C9 Fe1 C1 C5 -49.4(4)
C8 Fe1 C1 C5 -83.0(2)
C2 Fe1 C1 C5 119.5(3)
C10 Fe1 C1 C5 161.1(3)
C5 C1 C2 C3 -0.3(3)
Fe1 C1 C2 C3 59.1(2)
C5 C1 C2 Fe1 -59.4(2)
C7 Fe1 C2 C1 -82.0(2)
C6 Fe1 C2 C1 -124.77(19)
C4 Fe1 C2 C1 82.3(2)
C5 Fe1 C2 C1 37.62(19)
C3 Fe1 C2 C1 120.1(3)
C9 Fe1 C2 C1 161.9(4)
C8 Fe1 C2 C1 -47.8(4)
C10 Fe1 C2 C1 -166.03(17)
C7 Fe1 C2 C3 157.95(19)
C6 Fe1 C2 C3 115.18(19)
C4 Fe1 C2 C3 -37.72(19)
C5 Fe1 C2 C3 -82.4(2)
C9 Fe1 C2 C3 41.8(5)
C1 Fe1 C2 C3 -120.1(3)
C8 Fe1 C2 C3 -167.8(2)
C10 Fe1 C2 C3 73.9(2)
C1 C2 C3 C4 0.2(3)
Fe1 C2 C3 C4 59.46(19)
C1 C2 C3 Fe1 -59.3(2)
C7 Fe1 C3 C2 -46.8(4)
C6 Fe1 C3 C2 -82.3(2)
C4 Fe1 C3 C2 119.3(3)
C5 Fe1 C3 C2 80.5(2)
C9 Fe1 C3 C2 -167.04(18)
C1 Fe1 C3 C2 36.74(19)
C8 Fe1 C3 C2 158.2(4)
C10 Fe1 C3 C2 -125.71(19)
C7 Fe1 C3 C4 -166.1(2)
C6 Fe1 C3 C4 158.41(17)
C5 Fe1 C3 C4 -38.79(18)
C9 Fe1 C3 C4 73.6(2)
C1 Fe1 C3 C4 -82.6(2)
C8 Fe1 C3 C4 38.9(5)
C2 Fe1 C3 C4 -119.3(3)
C10 Fe1 C3 C4 114.98(18)
C2 C3 C4 C5 0.0(3)
Fe1 C3 C4 C5 59.9(2)
C2 C3 C4 Fe1 -59.93(19)
C7 Fe1 C4 C3 156.5(4)
C6 Fe1 C4 C3 -47.2(3)
C5 Fe1 C4 C3 118.0(3)
C9 Fe1 C4 C3 -126.82(17)
C1 Fe1 C4 C3 80.0(2)
C8 Fe1 C4 C3 -168.37(17)
C2 Fe1 C4 C3 37.18(18)
C10 Fe1 C4 C3 -83.42(19)
C7 Fe1 C4 C5 38.6(5)
C6 Fe1 C4 C5 -165.2(2)
C3 Fe1 C4 C5 -118.0(3)
C9 Fe1 C4 C5 115.2(2)
C1 Fe1 C4 C5 -37.9(2)
C8 Fe1 C4 C5 73.7(2)
C2 Fe1 C4 C5 -80.8(2)
C10 Fe1 C4 C5 158.63(19)
C2 C1 C5 C4 0.2(4)
Fe1 C1 C5 C4 -59.6(2)
C2 C1 C5 Fe1 59.9(2)
C3 C4 C5 C1 -0.1(3)
Fe1 C4 C5 C1 60.1(2)
C3 C4 C5 Fe1 -60.18(19)
C7 Fe1 C5 C1 73.7(3)
C6 Fe1 C5 C1 39.6(5)
C4 Fe1 C5 C1 -118.3(3)
C3 Fe1 C5 C1 -80.1(2)
C9 Fe1 C5 C1 157.8(2)
C8 Fe1 C5 C1 115.1(2)
C2 Fe1 C5 C1 -36.9(2)
C10 Fe1 C5 C1 -167.0(3)
C7 Fe1 C5 C4 -168.00(19)
C6 Fe1 C5 C4 157.9(4)
C3 Fe1 C5 C4 38.14(18)
C9 Fe1 C5 C4 -83.9(2)
C1 Fe1 C5 C4 118.3(3)
C8 Fe1 C5 C4 -126.68(19)
C2 Fe1 C5 C4 81.3(2)
C10 Fe1 C5 C4 -48.7(4)
C4 Fe1 C6 C7 -170.4(2)
C5 Fe1 C6 C7 44.2(5)
C3 Fe1 C6 C7 156.43(17)
C9 Fe1 C6 C7 -81.20(18)
C1 Fe1 C6 C7 74.7(2)
C8 Fe1 C6 C7 -37.37(17)
C2 Fe1 C6 C7 114.65(19)
C10 Fe1 C6 C7 -119.1(2)
C7 Fe1 C6 C10 119.1(2)
C4 Fe1 C6 C10 -51.3(3)
C5 Fe1 C6 C10 163.3(4)
C3 Fe1 C6 C10 -84.43(18)
C9 Fe1 C6 C10 37.93(15)
C1 Fe1 C6 C10 -166.21(17)
C8 Fe1 C6 C10 81.77(16)
C2 Fe1 C6 C10 -126.22(17)
C10 C6 C7 C8 -0.5(3)
Fe1 C6 C7 C8 59.50(19)
C10 C6 C7 Fe1 -60.00(17)
C6 Fe1 C7 C8 -119.7(2)
C4 Fe1 C7 C8 44.7(5)
C5 Fe1 C7 C8 75.1(2)
C3 Fe1 C7 C8 -170.4(2)
C9 Fe1 C7 C8 -37.69(17)
C1 Fe1 C7 C8 115.8(2)
C2 Fe1 C7 C8 157.18(18)
C10 Fe1 C7 C8 -81.72(18)
C4 Fe1 C7 C6 164.4(4)
C5 Fe1 C7 C6 -165.22(18)
C3 Fe1 C7 C6 -50.8(3)
C9 Fe1 C7 C6 81.97(18)
C1 Fe1 C7 C6 -124.57(19)
C8 Fe1 C7 C6 119.7(2)
C2 Fe1 C7 C6 -83.2(2)
C10 Fe1 C7 C6 37.93(16)
C6 C7 C8 C9 -0.1(3)
Fe1 C7 C8 C9 59.18(19)
C6 C7 C8 Fe1 -59.27(18)
C6 Fe1 C8 C7 37.51(17)
C4 Fe1 C8 C7 -166.15(18)
C5 Fe1 C8 C7 -124.52(19)
C3 Fe1 C8 C7 163.0(4)
C9 Fe1 C8 C7 119.3(3)
C1 Fe1 C8 C7 -82.0(2)
C2 Fe1 C8 C7 -49.0(3)
C10 Fe1 C8 C7 81.65(18)
C7 Fe1 C8 C9 -119.3(3)
C6 Fe1 C8 C9 -81.81(18)
C4 Fe1 C8 C9 74.5(2)
C5 Fe1 C8 C9 116.16(18)
C3 Fe1 C8 C9 43.7(5)
C1 Fe1 C8 C9 158.69(17)
C2 Fe1 C8 C9 -168.4(2)
C10 Fe1 C8 C9 -37.67(16)
C7 C8 C9 C10 0.6(3)
Fe1 C8 C9 C10 59.71(17)
C7 C8 C9 Fe1 -59.06(19)
C7 Fe1 C9 C8 37.55(17)
C6 Fe1 C9 C8 81.43(18)
C4 Fe1 C9 C8 -126.01(19)
C5 Fe1 C9 C8 -82.3(2)
C3 Fe1 C9 C8 -167.13(18)
C1 Fe1 C9 C8 -47.5(3)
C2 Fe1 C9 C8 160.1(4)
C10 Fe1 C9 C8 119.5(2)
C7 Fe1 C9 C10 -81.91(17)
C6 Fe1 C9 C10 -38.03(15)
C4 Fe1 C9 C10 114.53(17)
C5 Fe1 C9 C10 158.27(17)
C3 Fe1 C9 C10 73.4(2)
C1 Fe1 C9 C10 -166.9(2)
C8 Fe1 C9 C10 -119.5(2)
C2 Fe1 C9 C10 40.6(5)
C8 C9 C10 C6 -0.9(3)
Fe1 C9 C10 C6 58.50(16)
C8 C9 C10 C11 179.1(2)
Fe1 C9 C10 C11 -121.4(2)
C8 C9 C10 Fe1 -59.44(18)
C7 C6 C10 C9 0.9(3)
Fe1 C6 C10 C9 -58.68(16)
C7 C6 C10 C11 -179.2(2)
Fe1 C6 C10 C11 121.2(2)
C7 C6 C10 Fe1 59.56(17)
C7 Fe1 C10 C9 81.19(17)
C6 Fe1 C10 C9 118.9(2)
C4 Fe1 C10 C9 -84.26(19)
C5 Fe1 C10 C9 -49.4(3)
C3 Fe1 C10 C9 -127.06(16)
C1 Fe1 C10 C9 160.6(4)
C8 Fe1 C10 C9 37.53(16)
C2 Fe1 C10 C9 -167.55(16)
C7 Fe1 C10 C6 -37.70(17)
C4 Fe1 C10 C6 156.85(17)
C5 Fe1 C10 C6 -168.3(3)
C3 Fe1 C10 C6 114.05(17)
C9 Fe1 C10 C6 -118.9(2)
C1 Fe1 C10 C6 41.7(4)
C8 Fe1 C10 C6 -81.35(17)
C2 Fe1 C10 C6 73.57(19)
C7 Fe1 C10 C11 -161.7(3)
C6 Fe1 C10 C11 -124.0(3)
C4 Fe1 C10 C11 32.9(3)
C5 Fe1 C10 C11 67.7(4)
C3 Fe1 C10 C11 -9.9(3)
C9 Fe1 C10 C11 117.1(3)
C1 Fe1 C10 C11 -82.2(5)
C8 Fe1 C10 C11 154.7(3)
C2 Fe1 C10 C11 -50.4(3)
C9 C10 C11 C12 -168.4(2)
C6 C10 C11 C12 11.6(4)
Fe1 C10 C11 C12 103.5(3)
C10 C11 C12 C13 178.7(2)
C11 C12 C13 C14 174.4(3)
C11 C12 C13 S1 -6.8(4)
C16 S1 C13 C14 -1.3(2)
C16 S1 C13 C12 179.7(2)
C12 C13 C14 C15 -179.3(2)
S1 C13 C14 C15 1.8(3)
C13 C14 C15 C16 -1.5(3)
C13 C14 C15 C18 -177.9(2)
C14 C15 C16 C17 -178.2(3)
C18 C15 C16 C17 -1.9(5)
C14 C15 C16 S1 0.5(3)
C18 C15 C16 S1 176.8(2)
C13 S1 C16 C15 0.4(2)
C13 S1 C16 C17 179.3(2)
C16 C15 C18 C22 50.1(5)
C14 C15 C18 C22 -133.9(3)
C16 C15 C18 C19 -128.3(3)
C14 C15 C18 C19 47.7(4)
C22 C18 C19 C20 2.9(5)
C15 C18 C19 C20 -178.4(4)
C18 C19 C20 C21 -5.2(6)
C19 C20 C21 C22 5.4(6)
C15 C18 C22 C23 6.7(6)
C19 C18 C22 C23 -174.8(3)
C15 C18 C22 C21 -178.1(3)
C19 C18 C22 C21 0.4(5)
C20 C21 C22 C18 -3.6(5)
C20 C21 C22 C23 172.0(4)
C18 C22 C23 C24 -129.5(4)
C21 C22 C23 C24 55.7(5)
C18 C22 C23 C27 53.7(5)
C21 C22 C23 C27 -121.1(4)
C27 C23 C24 C25 -178.7(3)
C22 C23 C24 C25 4.2(5)
C27 C23 C24 S2 0.4(3)
C22 C23 C24 S2 -176.7(2)
C26 S2 C24 C23 -0.1(2)
C26 S2 C24 C25 179.1(3)
C24 S2 C26 C27 -0.2(2)
C24 S2 C26 C28 171.1(2)
C28 C26 C27 C23 -169.5(3)
S2 C26 C27 C23 0.4(3)
C24 C23 C27 C26 -0.5(3)
C22 C23 C27 C26 176.7(2)
C27 C26 C28 C29 -48.4(5)
S2 C26 C28 C29 142.5(3)
C26 C28 C29 C30 -9.4(6)
C28 C29 C30 C34 3.7(5)
C28 C29 C30 C31 -173.8(3)
C28 C29 C30 Fe2 99.4(4)
C35 Fe2 C30 C34 116.66(17)
C31 Fe2 C30 C34 -118.4(2)
C36 Fe2 C30 C34 159.07(17)
C39 Fe2 C30 C34 76.50(19)
C38 Fe2 C30 C34 49.2(4)
C37 Fe2 C30 C34 -170.5(3)
C33 Fe2 C30 C34 -37.51(15)
C32 Fe2 C30 C34 -81.07(16)
C35 Fe2 C30 C31 -124.97(18)
C36 Fe2 C30 C31 -82.6(2)
C34 Fe2 C30 C31 118.4(2)
C39 Fe2 C30 C31 -165.13(17)
C38 Fe2 C30 C31 167.6(4)
C37 Fe2 C30 C31 -52.1(4)
C33 Fe2 C30 C31 80.86(17)
C32 Fe2 C30 C31 37.30(16)
C35 Fe2 C30 C29 -11.1(3)
C31 Fe2 C30 C29 113.9(3)
C36 Fe2 C30 C29 31.3(3)
C34 Fe2 C30 C29 -127.8(3)
C39 Fe2 C30 C29 -51.3(3)
C38 Fe2 C30 C29 -78.5(5)
C37 Fe2 C30 C29 61.8(4)
C33 Fe2 C30 C29 -165.3(3)
C32 Fe2 C30 C29 151.2(3)
C34 C30 C31 C32 -0.7(3)
C29 C30 C31 C32 177.4(2)
Fe2 C30 C31 C32 -59.98(18)
C34 C30 C31 Fe2 59.31(16)
C29 C30 C31 Fe2 -122.6(2)
C35 Fe2 C31 C32 -166.94(18)
C36 Fe2 C31 C32 -124.74(19)
C34 Fe2 C31 C32 81.25(17)
C30 Fe2 C31 C32 119.5(2)
C39 Fe2 C31 C32 161.7(3)
C38 Fe2 C31 C32 -50.7(4)
C37 Fe2 C31 C32 -82.9(2)
C33 Fe2 C31 C32 37.55(16)
C35 Fe2 C31 C30 73.5(2)
C36 Fe2 C31 C30 115.73(19)
C34 Fe2 C31 C30 -38.28(15)
C39 Fe2 C31 C30 42.2(4)
C38 Fe2 C31 C30 -170.2(3)
C37 Fe2 C31 C30 157.62(18)
C33 Fe2 C31 C30 -81.97(17)
C32 Fe2 C31 C30 -119.5(2)
C30 C31 C32 C33 0.4(3)
Fe2 C31 C32 C33 -59.07(17)
C30 C31 C32 Fe2 59.43(17)
C35 Fe2 C32 C31 38.0(5)
C36 Fe2 C32 C31 74.5(2)
C34 Fe2 C32 C31 -82.19(17)
C30 Fe2 C32 C31 -37.99(16)
C39 Fe2 C32 C31 -165.6(3)
C38 Fe2 C32 C31 158.60(17)
C37 Fe2 C32 C31 116.14(18)
C33 Fe2 C32 C31 -119.3(2)
C35 Fe2 C32 C33 157.3(4)
C31 Fe2 C32 C33 119.3(2)
C36 Fe2 C32 C33 -166.17(18)
C34 Fe2 C32 C33 37.14(15)
C30 Fe2 C32 C33 81.33(17)
C39 Fe2 C32 C33 -46.2(4)
C38 Fe2 C32 C33 -82.1(2)
C37 Fe2 C32 C33 -124.54(18)
C31 C32 C33 C34 0.1(3)
Fe2 C32 C33 C34 -58.52(17)
C31 C32 C33 Fe2 58.63(18)
C35 Fe2 C33 C34 -43.8(3)
C31 Fe2 C33 C34 82.56(16)
C36 Fe2 C33 C34 161.3(4)
C30 Fe2 C33 C34 37.98(14)
C39 Fe2 C33 C34 -79.6(2)
C38 Fe2 C33 C34 -122.45(17)
C37 Fe2 C33 C34 -164.09(17)
C32 Fe2 C33 C34 120.2(2)
C35 Fe2 C33 C32 -164.0(3)
C31 Fe2 C33 C32 -37.61(16)
C36 Fe2 C33 C32 41.1(5)
C34 Fe2 C33 C32 -120.2(2)
C30 Fe2 C33 C32 -82.20(17)
C39 Fe2 C33 C32 160.27(19)
C38 Fe2 C33 C32 117.37(19)
C37 Fe2 C33 C32 75.7(2)
C32 C33 C34 C30 -0.5(3)
Fe2 C33 C34 C30 -59.47(17)
C32 C33 C34 Fe2 58.95(17)
C31 C30 C34 C33 0.7(3)
C29 C30 C34 C33 -177.0(3)
Fe2 C30 C34 C33 59.87(17)
C31 C30 C34 Fe2 -59.14(17)
C29 C30 C34 Fe2 123.1(3)
C35 Fe2 C34 C33 160.35(17)
C31 Fe2 C34 C33 -80.73(16)
C36 Fe2 C34 C33 -166.9(3)
C30 Fe2 C34 C33 -119.2(2)
C39 Fe2 C34 C33 118.37(18)
C38 Fe2 C34 C33 77.9(2)
C37 Fe2 C34 C33 47.5(5)
C32 Fe2 C34 C33 -37.08(15)
C35 Fe2 C34 C30 -80.40(18)
C31 Fe2 C34 C30 38.52(16)
C36 Fe2 C34 C30 -47.6(3)
C39 Fe2 C34 C30 -122.38(17)
C38 Fe2 C34 C30 -162.88(18)
C37 Fe2 C34 C30 166.8(4)
C33 Fe2 C34 C30 119.2(2)
C32 Fe2 C34 C30 82.17(16)
C31 Fe2 C35 C39 -165.2(2)
C36 Fe2 C35 C39 118.4(3)
C34 Fe2 C35 C39 -81.7(2)
C30 Fe2 C35 C39 -124.0(2)
C38 Fe2 C35 C39 37.6(2)
C37 Fe2 C35 C39 81.1(2)
C33 Fe2 C35 C39 -50.6(4)
C32 Fe2 C35 C39 165.7(4)
C31 Fe2 C35 C36 76.4(2)
C34 Fe2 C35 C36 159.89(19)
C30 Fe2 C35 C36 117.6(2)
C39 Fe2 C35 C36 -118.4(3)
C38 Fe2 C35 C36 -80.8(2)
C37 Fe2 C35 C36 -37.3(2)
C33 Fe2 C35 C36 -169.0(3)
C32 Fe2 C35 C36 47.3(5)
C39 C35 C36 C37 -0.4(3)
Fe2 C35 C36 C37 59.9(2)
C39 C35 C36 Fe2 -60.4(2)
C35 Fe2 C36 C37 -119.1(3)
C31 Fe2 C36 C37 117.7(2)
C34 Fe2 C36 C37 -164.8(2)
C30 Fe2 C36 C37 161.10(19)
C39 Fe2 C36 C37 -81.4(2)
C38 Fe2 C36 C37 -37.7(2)
C33 Fe2 C36 C37 45.0(5)
C32 Fe2 C36 C37 76.7(2)
C31 Fe2 C36 C35 -123.1(2)
C34 Fe2 C36 C35 -45.7(4)
C30 Fe2 C36 C35 -79.8(2)
C39 Fe2 C36 C35 37.7(2)
C38 Fe2 C36 C35 81.4(2)
C37 Fe2 C36 C35 119.1(3)
C33 Fe2 C36 C35 164.2(4)
C32 Fe2 C36 C35 -164.17(19)
C35 C36 C37 C38 0.4(3)
Fe2 C36 C37 C38 59.5(2)
C35 C36 C37 Fe2 -59.1(2)
C35 Fe2 C37 C36 38.2(2)
C31 Fe2 C37 C36 -80.3(2)
C34 Fe2 C37 C36 158.5(3)
C30 Fe2 C37 C36 -42.8(4)
C39 Fe2 C37 C36 81.7(2)
C38 Fe2 C37 C36 118.9(3)
C33 Fe2 C37 C36 -164.92(18)
C32 Fe2 C37 C36 -123.3(2)
C35 Fe2 C37 C38 -80.7(2)
C31 Fe2 C37 C38 160.8(2)
C36 Fe2 C37 C38 -118.9(3)
C34 Fe2 C37 C38 39.6(5)
C30 Fe2 C37 C38 -161.7(3)
C39 Fe2 C37 C38 -37.2(2)
C33 Fe2 C37 C38 76.1(2)
C32 Fe2 C37 C38 117.8(2)
C36 C37 C38 C39 -0.2(3)
Fe2 C37 C38 C39 59.1(2)
C36 C37 C38 Fe2 -59.2(2)
C35 Fe2 C38 C37 82.4(2)
C31 Fe2 C38 C37 -44.9(4)
C36 Fe2 C38 C37 37.7(2)
C34 Fe2 C38 C37 -166.5(2)
C30 Fe2 C38 C37 155.9(4)
C39 Fe2 C38 C37 119.9(3)
C33 Fe2 C38 C37 -124.2(2)
C32 Fe2 C38 C37 -81.3(2)
C35 Fe2 C38 C39 -37.49(19)
C31 Fe2 C38 C39 -164.8(3)
C36 Fe2 C38 C39 -82.2(2)
C34 Fe2 C38 C39 73.6(2)
C30 Fe2 C38 C39 36.0(5)
C37 Fe2 C38 C39 -119.9(3)
C33 Fe2 C38 C39 115.9(2)
C32 Fe2 C38 C39 158.80(18)
C36 C35 C39 C38 0.3(3)
Fe2 C35 C39 C38 -59.6(2)
C36 C35 C39 Fe2 59.9(2)
C37 C38 C39 C35 -0.1(3)
Fe2 C38 C39 C35 59.2(2)
C37 C38 C39 Fe2 -59.3(2)
C31 Fe2 C39 C35 41.4(5)
C36 Fe2 C39 C35 -38.6(2)
C34 Fe2 C39 C35 115.6(2)
C30 Fe2 C39 C35 73.7(2)
C38 Fe2 C39 C35 -119.3(3)
C37 Fe2 C39 C35 -82.1(2)
C33 Fe2 C39 C35 157.5(2)
C32 Fe2 C39 C35 -169.3(3)
C35 Fe2 C39 C38 119.3(3)
C31 Fe2 C39 C38 160.7(3)
C36 Fe2 C39 C38 80.7(2)
C34 Fe2 C39 C38 -125.14(19)
C30 Fe2 C39 C38 -167.04(18)
C37 Fe2 C39 C38 37.2(2)
C33 Fe2 C39 C38 -83.2(2)
C32 Fe2 C39 C38 -50.0(4)
