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#$Date: 2016-03-26 17:15:50 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180384 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/53/7205369.cif $
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#
# 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_7205369
loop_
_publ_author_name
'Ferreira da Silva, J. L.'
'Ferreira, André P.'
'Marques, M. Matilde'
'Harjivan, Shrika G.'
'M. da Piedade, M. Fátima'
'Duarte, M. Teresa'
_publ_section_title
;
 Effect of C--H…X interactions (X = O, S, π) in the
 supramolecular arrangements of 3-ferrocenyl-methoxybenzo[b]thiophene
 isomers
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              1638
_journal_paper_doi               10.1039/c0ce00434k
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C19 H16 Fe O S'
_chemical_formula_weight         348.23
_chemical_name_common            3-ferrocenyl-4-methoxybenzo(b)thiophene
_chemical_name_systematic
;
?
;
_space_group_IT_number           1
_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                96.452(8)
_cell_angle_beta                 103.358(7)
_cell_angle_gamma                110.027(7)
_cell_formula_units_Z            2
_cell_length_a                   7.5490(10)
_cell_length_b                   9.7340(13)
_cell_length_c                   11.3500(16)
_cell_measurement_reflns_used    7152
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.60
_cell_measurement_theta_min      1.89
_cell_volume                     745.47(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0349
_diffrn_reflns_av_sigmaI/netI    0.0634
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11243
_diffrn_reflns_theta_full        30.60
_diffrn_reflns_theta_max         30.60
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    1.149
_exptl_absorpt_correction_T_max  0.8375
_exptl_absorpt_correction_T_min  0.7243
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.552
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.003(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         7152
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0333
_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)+(0.0304P)²+0.1630P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0782
_refine_ls_wR_factor_ref         0.0903
_reflns_number_gt                6748
_reflns_number_total             7152
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00434K.TXT
_cod_data_source_block           V
_cod_original_sg_symbol_H-M      P1
_cod_database_code               7205369
loop_
_symmetry_equiv_pos_as_xyz
'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 0.80824(4) 0.82476(3) 0.92203(3) 0.01462(8) Uani 1 1 d . . .
Fe1A Fe 0.52133(4) 0.28182(3) 0.32342(3) 0.01464(8) Uani 1 1 d . . .
S1 S 1.32194(12) 0.68634(9) 1.23679(8) 0.02913(16) Uani 1 1 d . . .
S1A S 1.19673(10) 0.43824(10) 0.67682(8) 0.03129(18) Uani 1 1 d . . .
C8A C 0.2934(4) 0.2189(4) 0.4009(3) 0.0216(6) Uani 1 1 d . . .
H8A H 0.1637 0.1476 0.3615 0.026 Uiso 1 1 calc R . .
C7A C 0.4536(4) 0.1880(3) 0.4692(3) 0.0181(5) Uani 1 1 d . . .
H7A H 0.4502 0.0927 0.4827 0.022 Uiso 1 1 calc R . .
C17 C 1.0762(4) 0.8429(3) 1.5264(3) 0.0244(6) Uani 1 1 d . . .
H17 H 1.0211 0.8763 1.5855 0.029 Uiso 1 1 calc R . .
C9A C 0.3604(4) 0.3748(4) 0.4016(3) 0.0221(6) Uani 1 1 d . . .
H9A H 0.2840 0.4258 0.3625 0.027 Uiso 1 1 calc R . .
C8 C 0.6446(5) 0.9011(4) 1.0117(3) 0.0240(6) Uani 1 1 d . . .
H8 H 0.5884 0.9716 0.9897 0.029 Uiso 1 1 calc R . .
C4A C 0.5187(5) 0.3498(4) 0.1598(3) 0.0284(7) Uani 1 1 d . . .
H4A H 0.4723 0.4239 0.1342 0.034 Uiso 1 1 calc R . .
C14 C 1.0850(4) 0.7919(3) 1.3139(3) 0.0183(5) Uani 1 1 d . . .
C14A C 0.8601(4) 0.3384(3) 0.7233(2) 0.0169(5) Uani 1 1 d . . .
C6A C 0.6205(4) 0.3260(3) 0.5139(3) 0.0167(5) Uani 1 1 d . . .
C18 C 1.0059(4) 0.8448(3) 1.4025(3) 0.0196(5) Uani 1 1 d . . .
C1 C 1.0563(5) 0.8732(4) 0.8645(3) 0.0239(6) Uani 1 1 d . . .
H1 H 1.1869 0.9005 0.9160 0.029 Uiso 1 1 calc R . .
C3A C 0.4052(5) 0.1947(4) 0.1381(3) 0.0293(7) Uani 1 1 d . . .
H3A H 0.2691 0.1467 0.0947 0.035 Uiso 1 1 calc R . .
C6 C 0.8618(4) 0.7982(3) 1.1028(3) 0.0184(6) Uani 1 1 d . . .
C1A C 0.7199(5) 0.2347(4) 0.2468(3) 0.0272(7) Uani 1 1 d . . .
H1A H 0.8323 0.2180 0.2895 0.033 Uiso 1 1 calc R . .
C17A C 0.8055(5) 0.2948(3) 0.9207(3) 0.0242(6) Uani 1 1 d . . .
H17A H 0.7185 0.2636 0.9697 0.029 Uiso 1 1 calc R . .
C2 C 0.9626(5) 0.9724(3) 0.8331(3) 0.0256(6) Uani 1 1 d . . .
H2 H 1.0192 1.0782 0.8595 0.031 Uiso 1 1 calc R . .
C13A C 1.0624(4) 0.3850(3) 0.7805(3) 0.0206(6) Uani 1 1 d . . .
C7 C 0.8329(4) 0.9347(3) 1.0933(3) 0.0196(5) Uani 1 1 d . . .
H7 H 0.9254 1.0321 1.1351 0.024 Uiso 1 1 calc R . .
C9 C 0.5529(4) 0.7428(4) 0.9680(3) 0.0250(6) Uani 1 1 d . . .
H9 H 0.4254 0.6895 0.9117 0.030 Uiso 1 1 calc R . .
C18A C 0.7320(4) 0.2914(3) 0.7968(3) 0.0204(5) Uani 1 1 d . . .
C13 C 1.2398(4) 0.7445(3) 1.3570(3) 0.0215(6) Uani 1 1 d . . .
C16 C 1.2279(5) 0.7921(4) 1.5642(3) 0.0272(6) Uani 1 1 d . . .
H16 H 1.2732 0.7906 1.6492 0.033 Uiso 1 1 calc R . .
C16A C 1.0105(5) 0.3448(3) 0.9739(3) 0.0273(6) Uani 1 1 d . . .
H16A H 1.0609 0.3484 1.0595 0.033 Uiso 1 1 calc R . .
C5A C 0.7155(5) 0.3745(4) 0.2273(3) 0.0273(6) Uani 1 1 d . . .
H5A H 0.8238 0.4679 0.2542 0.033 Uiso 1 1 calc R . .
C10A C 0.5620(4) 0.4401(3) 0.4713(3) 0.0201(5) Uani 1 1 d . . .
H10A H 0.6442 0.5430 0.4869 0.024 Uiso 1 1 calc R . .
C11 C 1.0313(4) 0.7748(3) 1.1798(3) 0.0193(5) Uani 1 1 d . . .
C11A C 0.8172(4) 0.3522(3) 0.5957(3) 0.0181(5) Uani 1 1 d . . .
C5 C 0.9221(5) 0.7258(4) 0.8062(3) 0.0275(7) Uani 1 1 d . . .
H5 H 0.9464 0.6368 0.8112 0.033 Uiso 1 1 calc R . .
C2A C 0.5288(5) 0.1236(4) 0.1922(3) 0.0291(7) Uani 1 1 d . . .
H2A H 0.4905 0.0198 0.1918 0.035 Uiso 1 1 calc R . .
C10 C 0.6868(4) 0.6790(3) 1.0238(3) 0.0227(6) Uani 1 1 d . . .
H10 H 0.6642 0.5756 1.0110 0.027 Uiso 1 1 calc R . .
C15A C 1.1389(5) 0.3884(3) 0.9048(3) 0.0248(6) Uani 1 1 d . . .
H15A H 1.2769 0.4201 0.9412 0.030 Uiso 1 1 calc R . .
C15 C 1.3133(5) 0.7443(4) 1.4830(3) 0.0263(7) Uani 1 1 d . . .
H15 H 1.4183 0.7121 1.5105 0.032 Uiso 1 1 calc R . .
C12A C 0.9846(4) 0.4046(4) 0.5614(3) 0.0256(6) Uani 1 1 d . . .
H12A H 0.9847 0.4213 0.4805 0.031 Uiso 1 1 calc R . .
C12 C 1.1459(5) 0.7196(3) 1.1293(3) 0.0256(6) Uani 1 1 d . . .
H12 H 1.1308 0.7010 1.0429 0.031 Uiso 1 1 calc R . .
C3 C 0.7717(5) 0.8881(4) 0.7561(3) 0.0294(7) Uani 1 1 d . . .
H3 H 0.6764 0.9267 0.7214 0.035 Uiso 1 1 calc R . .
C4 C 0.7453(5) 0.7349(4) 0.7391(3) 0.0313(8) Uani 1 1 d . . .
H4 H 0.6293 0.6530 0.6911 0.038 Uiso 1 1 calc R . .
O1 O 0.8630(3) 0.8976(3) 1.3585(2) 0.0247(4) Uani 1 1 d . . .
O1A O 0.5371(3) 0.2473(3) 0.7372(2) 0.0311(5) Uani 1 1 d . . .
C19 C 0.7986(5) 0.9673(4) 1.4488(3) 0.0331(7) Uani 1 1 d . . .
H19A H 0.741(4) 0.890(2) 1.502(2) 0.050 Uiso 1 1 calc R . .
H19B H 0.687(4) 1.002(3) 1.4033(11) 0.050 Uiso 1 1 calc R . .
H19C H 0.920(3) 1.062(3) 1.508(2) 0.050 Uiso 1 1 calc R . .
C19A C 0.4004(5) 0.1678(4) 0.7955(3) 0.0337(7) Uani 1 1 d . . .
H19D H 0.418(3) 0.082(3) 0.807(2) 0.050 Uiso 1 1 calc R . .
H19E H 0.276(4) 0.145(3) 0.7469(19) 0.050 Uiso 1 1 calc R . .
H19F H 0.419(3) 0.225(2) 0.870(2) 0.050 Uiso 1 1 calc R . .
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'
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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C9 Fe1 C3 113.09(13) . . ?
C9 Fe1 C4 106.53(13) . . ?
C3 Fe1 C4 40.80(16) . . ?
C9 Fe1 C8 41.07(14) . . ?
C3 Fe1 C8 106.44(14) . . ?
C4 Fe1 C8 129.34(14) . . ?
C9 Fe1 C10 40.98(13) . . ?
C3 Fe1 C10 146.12(14) . . ?
C4 Fe1 C10 115.03(13) . . ?
C8 Fe1 C10 68.84(14) . . ?
C9 Fe1 C2 145.48(14) . . ?
C3 Fe1 C2 40.18(14) . . ?
C4 Fe1 C2 68.09(14) . . ?
C8 Fe1 C2 114.58(14) . . ?
C10 Fe1 C2 172.97(14) . . ?
C9 Fe1 C1 171.03(14) . . ?
C3 Fe1 C1 67.84(13) . . ?
C4 Fe1 C1 67.98(14) . . ?
C8 Fe1 C1 147.89(14) . . ?
C10 Fe1 C1 133.78(14) . . ?
C2 Fe1 C1 40.40(13) . . ?
C9 Fe1 C7 68.68(12) . . ?
C3 Fe1 C7 130.31(14) . . ?
C4 Fe1 C7 168.56(15) . . ?
C8 Fe1 C7 40.42(13) . . ?
C10 Fe1 C7 68.69(12) . . ?
C2 Fe1 C7 109.55(12) . . ?
C1 Fe1 C7 118.05(13) . . ?
C9 Fe1 C5 130.87(13) . . ?
C3 Fe1 C5 68.18(14) . . ?
C4 Fe1 C5 40.43(15) . . ?
C8 Fe1 C5 168.94(14) . . ?
C10 Fe1 C5 109.84(13) . . ?
C2 Fe1 C5 68.06(13) . . ?
C1 Fe1 C5 40.46(13) . . ?
C7 Fe1 C5 150.25(14) . . ?
C9 Fe1 C6 69.00(12) . . ?
C3 Fe1 C6 170.41(14) . . ?
C4 Fe1 C6 148.62(15) . . ?
C8 Fe1 C6 68.59(13) . . ?
C10 Fe1 C6 41.02(11) . . ?
C2 Fe1 C6 133.34(13) . . ?
C1 Fe1 C6 111.68(13) . . ?
C7 Fe1 C6 40.75(12) . . ?
C5 Fe1 C6 118.14(14) . . ?
C10A Fe1A C3A 148.65(14) . . ?
C10A Fe1A C4A 116.12(13) . . ?
C3A Fe1A C4A 40.67(14) . . ?
C10A Fe1A C9A 40.79(12) . . ?
C3A Fe1A C9A 115.09(13) . . ?
C4A Fe1A C9A 105.88(14) . . ?
C10A Fe1A C2A 169.63(13) . . ?
C3A Fe1A C2A 40.56(14) . . ?
C4A Fe1A C2A 68.45(14) . . ?
C9A Fe1A C2A 148.92(13) . . ?
C10A Fe1A C1A 130.93(13) . . ?
C3A Fe1A C1A 68.02(14) . . ?
C4A Fe1A C1A 68.27(15) . . ?
C9A Fe1A C1A 167.78(14) . . ?
C2A Fe1A C1A 40.45(14) . . ?
C10A Fe1A C5A 108.60(12) . . ?
C3A Fe1A C5A 68.35(13) . . ?
C4A Fe1A C5A 40.89(14) . . ?
C9A Fe1A C5A 128.41(14) . . ?
C2A Fe1A C5A 68.21(13) . . ?
C1A Fe1A C5A 40.33(15) . . ?
C10A Fe1A C8A 68.29(12) . . ?
C3A Fe1A C8A 107.04(13) . . ?
C4A Fe1A C8A 127.51(13) . . ?
C9A Fe1A C8A 40.77(13) . . ?
C2A Fe1A C8A 117.17(13) . . ?
C1A Fe1A C8A 151.22(14) . . ?
C5A Fe1A C8A 166.49(14) . . ?
C10A Fe1A C6A 40.64(11) . . ?
C3A Fe1A C6A 168.57(13) . . ?
C4A Fe1A C6A 150.45(13) . . ?
C9A Fe1A C6A 68.57(12) . . ?
C2A Fe1A C6A 131.29(13) . . ?
C1A Fe1A C6A 110.85(13) . . ?
C5A Fe1A C6A 118.72(12) . . ?
C8A Fe1A C6A 68.13(11) . . ?
C10A Fe1A C7A 68.37(11) . . ?
C3A Fe1A C7A 129.20(13) . . ?
C4A Fe1A C7A 166.46(12) . . ?
C9A Fe1A C7A 68.59(12) . . ?
C2A Fe1A C7A 109.48(12) . . ?
C1A Fe1A C7A 119.48(14) . . ?
C5A Fe1A C7A 152.00(13) . . ?
C8A Fe1A C7A 40.47(12) . . ?
C6A Fe1A C7A 40.58(10) . . ?
C12 S1 C13 91.11(15) . . ?
C12A S1A C13A 90.98(14) . . ?
C7A C8A C9A 108.4(3) . . ?
C7A C8A Fe1A 70.09(16) . . ?
C9A C8A Fe1A 69.12(17) . . ?
C8A C7A C6A 107.8(2) . . ?
C8A C7A Fe1A 69.44(16) . . ?
C6A C7A Fe1A 69.68(15) . . ?
C18 C17 C16 120.1(3) . . ?
C10A C9A C8A 107.5(3) . . ?
C10A C9A Fe1A 69.49(17) . . ?
C8A C9A Fe1A 70.11(19) . . ?
C7 C8 C9 108.3(3) . . ?
C7 C8 Fe1 70.11(18) . . ?
C9 C8 Fe1 69.23(18) . . ?
C3A C4A C5A 107.7(3) . . ?
C3A C4A Fe1A 69.63(18) . . ?
C5A C4A Fe1A 70.05(18) . . ?
C13 C14 C18 117.7(3) . . ?
C13 C14 C11 111.6(3) . . ?
C18 C14 C11 130.7(3) . . ?
C13A C14A C18A 117.4(3) . . ?
C13A C14A C11A 112.5(2) . . ?
C18A C14A C11A 130.1(2) . . ?
C10A C6A C7A 107.7(2) . . ?
C10A C6A C11A 124.4(2) . . ?
C7A C6A C11A 127.8(2) . . ?
C10A C6A Fe1A 68.78(16) . . ?
C7A C6A Fe1A 69.74(15) . . ?
C11A C6A Fe1A 129.55(19) . . ?
O1 C18 C17 123.8(3) . . ?
O1 C18 C14 116.2(3) . . ?
C17 C18 C14 119.9(3) . . ?
C2 C1 C5 108.2(3) . . ?
C2 C1 Fe1 69.63(17) . . ?
C5 C1 Fe1 69.91(18) . . ?
C2A C3A C4A 108.4(3) . . ?
C2A C3A Fe1A 70.00(18) . . ?
C4A C3A Fe1A 69.70(18) . . ?
C7 C6 C10 107.0(3) . . ?
C7 C6 C11 129.1(3) . . ?
C10 C6 C11 123.9(3) . . ?
C7 C6 Fe1 69.09(17) . . ?
C10 C6 Fe1 68.65(17) . . ?
C11 C6 Fe1 128.7(2) . . ?
C5A C1A C2A 108.6(3) . . ?
C5A C1A Fe1A 69.92(19) . . ?
C2A C1A Fe1A 69.61(18) . . ?
C18A C17A C16A 119.4(3) . . ?
C3 C2 C1 108.2(3) . . ?
C3 C2 Fe1 69.64(17) . . ?
C1 C2 Fe1 69.97(17) . . ?
C15A C13A C14A 122.6(3) . . ?
C15A C13A S1A 126.2(2) . . ?
C14A C13A S1A 111.1(2) . . ?
C8 C7 C6 108.7(3) . . ?
C8 C7 Fe1 69.47(18) . . ?
C6 C7 Fe1 70.16(16) . . ?
C10 C9 C8 107.8(3) . . ?
C10 C9 Fe1 69.75(16) . . ?
C8 C9 Fe1 69.70(17) . . ?
O1A C18A C17A 123.9(3) . . ?
O1A C18A C14A 115.3(2) . . ?
C17A C18A C14A 120.7(3) . . ?
C14 C13 C15 122.4(3) . . ?
C14 C13 S1 111.6(2) . . ?
C15 C13 S1 125.9(3) . . ?
C15 C16 C17 122.2(3) . . ?
C15A C16A C17A 121.4(3) . . ?
C1A C5A C4A 107.6(3) . . ?
C1A C5A Fe1A 69.74(18) . . ?
C4A C5A Fe1A 69.07(17) . . ?
C9A C10A C6A 108.6(3) . . ?
C9A C10A Fe1A 69.71(17) . . ?
C6A C10A Fe1A 70.58(16) . . ?
C12 C11 C14 111.8(3) . . ?
C12 C11 C6 122.1(3) . . ?
C14 C11 C6 125.9(2) . . ?
C12A C11A C14A 111.1(2) . . ?
C12A C11A C6A 123.1(3) . . ?
C14A C11A C6A 125.6(2) . . ?
C4 C5 C1 107.6(3) . . ?
C4 C5 Fe1 69.34(18) . . ?
C1 C5 Fe1 69.63(19) . . ?
C3A C2A C1A 107.7(3) . . ?
C3A C2A Fe1A 69.44(18) . . ?
C1A C2A Fe1A 69.94(18) . . ?
C9 C10 C6 108.2(3) . . ?
C9 C10 Fe1 69.28(17) . . ?
C6 C10 Fe1 70.33(16) . . ?
C16A C15A C13A 118.3(3) . . ?
C16 C15 C13 117.6(3) . . ?
C11A C12A S1A 114.3(2) . . ?
C11 C12 S1 113.9(2) . . ?
C2 C3 C4 108.2(3) . . ?
C2 C3 Fe1 70.18(18) . . ?
C4 C3 Fe1 69.73(19) . . ?
C5 C4 C3 107.9(3) . . ?
C5 C4 Fe1 70.23(19) . . ?
C3 C4 Fe1 69.47(18) . . ?
C18 O1 C19 116.6(2) . . ?
C18A O1A C19A 118.0(2) . . ?
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 C9 2.032(3) . ?
Fe1 C3 2.034(3) . ?
Fe1 C4 2.038(3) . ?
Fe1 C8 2.038(3) . ?
Fe1 C10 2.038(3) . ?
Fe1 C2 2.041(3) . ?
Fe1 C1 2.046(3) . ?
Fe1 C7 2.046(3) . ?
Fe1 C5 2.049(3) . ?
Fe1 C6 2.061(3) . ?
Fe1A C10A 2.035(3) . ?
Fe1A C3A 2.037(3) . ?
Fe1A C4A 2.038(3) . ?
Fe1A C9A 2.038(3) . ?
Fe1A C2A 2.044(3) . ?
Fe1A C1A 2.048(3) . ?
Fe1A C5A 2.051(3) . ?
Fe1A C8A 2.051(3) . ?
Fe1A C6A 2.059(3) . ?
Fe1A C7A 2.060(3) . ?
S1 C12 1.730(3) . ?
S1 C13 1.739(3) . ?
S1A C12A 1.722(3) . ?
S1A C13A 1.735(3) . ?
C8A C7A 1.422(4) . ?
C8A C9A 1.425(5) . ?
C7A C6A 1.428(4) . ?
C17 C18 1.388(4) . ?
C17 C16 1.396(4) . ?
C9A C10A 1.420(4) . ?
C8 C7 1.411(5) . ?
C8 C9 1.428(5) . ?
C4A C3A 1.416(5) . ?
C4A C5A 1.428(5) . ?
C14 C13 1.405(4) . ?
C14 C18 1.417(4) . ?
C14 C11 1.456(4) . ?
C14A C13A 1.400(4) . ?
C14A C18A 1.413(4) . ?
C14A C11A 1.441(4) . ?
C6A C10A 1.422(4) . ?
C6A C11A 1.477(4) . ?
C18 O1 1.365(4) . ?
C1 C2 1.411(5) . ?
C1 C5 1.416(5) . ?
C3A C2A 1.414(5) . ?
C6 C7 1.430(4) . ?
C6 C10 1.436(4) . ?
C6 C11 1.477(4) . ?
C1A C5A 1.413(5) . ?
C1A C2A 1.415(5) . ?
C17A C18A 1.380(4) . ?
C17A C16A 1.408(4) . ?
C2 C3 1.400(5) . ?
C13A C15A 1.388(5) . ?
C9 C10 1.425(4) . ?
C18A O1A 1.360(3) . ?
C13 C15 1.410(5) . ?
C16 C15 1.365(5) . ?
C16A C15A 1.371(5) . ?
C11 C12 1.357(4) . ?
C11A C12A 1.356(4) . ?
C5 C4 1.412(5) . ?
C3 C4 1.419(5) . ?
O1 C19 1.430(4) . ?
O1A C19A 1.408(3) . ?
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
C10A Fe1A C8A C7A -81.68(18) . . . . ?
C3A Fe1A C8A C7A 131.24(19) . . . . ?
C4A Fe1A C8A C7A 171.35(19) . . . . ?
C9A Fe1A C8A C7A -119.9(3) . . . . ?
C2A Fe1A C8A C7A 88.6(2) . . . . ?
C1A Fe1A C8A C7A 56.0(3) . . . . ?
C5A Fe1A C8A C7A -160.9(5) . . . . ?
C6A Fe1A C8A C7A -37.76(16) . . . . ?
C10A Fe1A C8A C9A 38.18(18) . . . . ?
C3A Fe1A C8A C9A -108.9(2) . . . . ?
C4A Fe1A C8A C9A -68.8(2) . . . . ?
C2A Fe1A C8A C9A -151.51(19) . . . . ?
C1A Fe1A C8A C9A 175.9(3) . . . . ?
C5A Fe1A C8A C9A -41.0(6) . . . . ?
C6A Fe1A C8A C9A 82.10(19) . . . . ?
C7A Fe1A C8A C9A 119.9(3) . . . . ?
C9A C8A C7A C6A 0.7(3) . . . . ?
Fe1A C8A C7A C6A 59.36(19) . . . . ?
C9A C8A C7A Fe1A -58.6(2) . . . . ?
C10A Fe1A C7A C8A 81.47(19) . . . . ?
C3A Fe1A C7A C8A -68.1(2) . . . . ?
C4A Fe1A C7A C8A -30.6(6) . . . . ?
C9A Fe1A C7A C8A 37.47(19) . . . . ?
C2A Fe1A C7A C8A -109.4(2) . . . . ?
C1A Fe1A C7A C8A -152.70(19) . . . . ?
C5A Fe1A C7A C8A 170.6(3) . . . . ?
C6A Fe1A C7A C8A 119.1(2) . . . . ?
C10A Fe1A C7A C6A -37.64(16) . . . . ?
C3A Fe1A C7A C6A 172.82(18) . . . . ?
C4A Fe1A C7A C6A -149.7(5) . . . . ?
C9A Fe1A C7A C6A -81.64(18) . . . . ?
C2A Fe1A C7A C6A 131.53(18) . . . . ?
C1A Fe1A C7A C6A 88.2(2) . . . . ?
C5A Fe1A C7A C6A 51.5(3) . . . . ?
C8A Fe1A C7A C6A -119.1(2) . . . . ?
C7A C8A C9A C10A -0.4(4) . . . . ?
Fe1A C8A C9A C10A -59.7(2) . . . . ?
C7A C8A C9A Fe1A 59.2(2) . . . . ?
C3A Fe1A C9A C10A -154.26(19) . . . . ?
C4A Fe1A C9A C10A -111.77(19) . . . . ?
C2A Fe1A C9A C10A 173.8(2) . . . . ?
C1A Fe1A C9A C10A -52.1(7) . . . . ?
C5A Fe1A C9A C10A -72.8(2) . . . . ?
C8A Fe1A C9A C10A 118.5(3) . . . . ?
C6A Fe1A C9A C10A 37.54(17) . . . . ?
C7A Fe1A C9A C10A 81.28(18) . . . . ?
C10A Fe1A C9A C8A -118.5(3) . . . . ?
C3A Fe1A C9A C8A 87.3(2) . . . . ?
C4A Fe1A C9A C8A 129.75(19) . . . . ?
C2A Fe1A C9A C8A 55.3(3) . . . . ?
C1A Fe1A C9A C8A -170.6(6) . . . . ?
C5A Fe1A C9A C8A 168.72(19) . . . . ?
C6A Fe1A C9A C8A -80.94(19) . . . . ?
C7A Fe1A C9A C8A -37.20(17) . . . . ?
C9 Fe1 C8 C7 119.6(3) . . . . ?
C3 Fe1 C8 C7 -133.9(2) . . . . ?
C4 Fe1 C8 C7 -172.8(2) . . . . ?
C10 Fe1 C8 C7 81.6(2) . . . . ?
C2 Fe1 C8 C7 -91.8(2) . . . . ?
C1 Fe1 C8 C7 -59.6(3) . . . . ?
C5 Fe1 C8 C7 166.8(7) . . . . ?
C6 Fe1 C8 C7 37.39(18) . . . . ?
C3 Fe1 C8 C9 106.5(2) . . . . ?
C4 Fe1 C8 C9 67.6(3) . . . . ?
C10 Fe1 C8 C9 -38.00(18) . . . . ?
C2 Fe1 C8 C9 148.67(19) . . . . ?
C1 Fe1 C8 C9 -179.2(2) . . . . ?
C7 Fe1 C8 C9 -119.6(3) . . . . ?
C5 Fe1 C8 C9 47.2(8) . . . . ?
C6 Fe1 C8 C9 -82.2(2) . . . . ?
C10A Fe1A C4A C3A -152.72(19) . . . . ?
C9A Fe1A C4A C3A -110.2(2) . . . . ?
C2A Fe1A C4A C3A 37.5(2) . . . . ?
C1A Fe1A C4A C3A 81.1(2) . . . . ?
C5A Fe1A C4A C3A 118.6(3) . . . . ?
C8A Fe1A C4A C3A -70.9(3) . . . . ?
C6A Fe1A C4A C3A 175.4(2) . . . . ?
C7A Fe1A C4A C3A -46.3(7) . . . . ?
C10A Fe1A C4A C5A 88.6(2) . . . . ?
C3A Fe1A C4A C5A -118.6(3) . . . . ?
C9A Fe1A C4A C5A 131.2(2) . . . . ?
C2A Fe1A C4A C5A -81.2(2) . . . . ?
C1A Fe1A C4A C5A -37.5(2) . . . . ?
C8A Fe1A C4A C5A 170.4(2) . . . . ?
C6A Fe1A C4A C5A 56.7(3) . . . . ?
C7A Fe1A C4A C5A -164.9(5) . . . . ?
C8A C7A C6A C10A -0.7(3) . . . . ?
Fe1A C7A C6A C10A 58.50(19) . . . . ?
C8A C7A C6A C11A 175.9(3) . . . . ?
Fe1A C7A C6A C11A -124.9(3) . . . . ?
C8A C7A C6A Fe1A -59.2(2) . . . . ?
C3A Fe1A C6A C10A -148.6(6) . . . . ?
C4A Fe1A C6A C10A 46.8(3) . . . . ?
C9A Fe1A C6A C10A -37.68(17) . . . . ?
C2A Fe1A C6A C10A 170.71(18) . . . . ?
C1A Fe1A C6A C10A 129.24(18) . . . . ?
C5A Fe1A C6A C10A 85.41(19) . . . . ?
C8A Fe1A C6A C10A -81.69(18) . . . . ?
C7A Fe1A C6A C10A -119.4(2) . . . . ?
C10A Fe1A C6A C7A 119.4(2) . . . . ?
C3A Fe1A C6A C7A -29.3(7) . . . . ?
C4A Fe1A C6A C7A 166.2(2) . . . . ?
C9A Fe1A C6A C7A 81.68(18) . . . . ?
C2A Fe1A C6A C7A -69.9(2) . . . . ?
C1A Fe1A C6A C7A -111.40(19) . . . . ?
C5A Fe1A C6A C7A -155.23(18) . . . . ?
C8A Fe1A C6A C7A 37.66(17) . . . . ?
C10A Fe1A C6A C11A -117.8(3) . . . . ?
C3A Fe1A C6A C11A 93.6(7) . . . . ?
C4A Fe1A C6A C11A -71.0(4) . . . . ?
C9A Fe1A C6A C11A -155.5(3) . . . . ?
C2A Fe1A C6A C11A 52.9(3) . . . . ?
C1A Fe1A C6A C11A 11.4(3) . . . . ?
C5A Fe1A C6A C11A -32.4(3) . . . . ?
C8A Fe1A C6A C11A 160.5(3) . . . . ?
C7A Fe1A C6A C11A 122.8(3) . . . . ?
C16 C17 C18 O1 -177.6(3) . . . . ?
C16 C17 C18 C14 1.4(4) . . . . ?
C13 C14 C18 O1 176.6(2) . . . . ?
C11 C14 C18 O1 -4.5(4) . . . . ?
C13 C14 C18 C17 -2.5(4) . . . . ?
C11 C14 C18 C17 176.4(3) . . . . ?
C9 Fe1 C1 C2 135.2(9) . . . . ?
C3 Fe1 C1 C2 37.4(2) . . . . ?
C4 Fe1 C1 C2 81.6(2) . . . . ?
C8 Fe1 C1 C2 -48.3(3) . . . . ?
C10 Fe1 C1 C2 -174.23(19) . . . . ?
C7 Fe1 C1 C2 -87.6(2) . . . . ?
C5 Fe1 C1 C2 119.3(3) . . . . ?
C6 Fe1 C1 C2 -132.26(19) . . . . ?
C9 Fe1 C1 C5 15.9(10) . . . . ?
C3 Fe1 C1 C5 -81.9(2) . . . . ?
C4 Fe1 C1 C5 -37.7(2) . . . . ?
C8 Fe1 C1 C5 -167.6(3) . . . . ?
C10 Fe1 C1 C5 66.5(3) . . . . ?
C2 Fe1 C1 C5 -119.3(3) . . . . ?
C7 Fe1 C1 C5 153.0(2) . . . . ?
C6 Fe1 C1 C5 108.4(2) . . . . ?
C5A C4A C3A C2A 0.5(4) . . . . ?
Fe1A C4A C3A C2A -59.5(2) . . . . ?
C5A C4A C3A Fe1A 60.0(2) . . . . ?
C10A Fe1A C3A C2A 171.8(2) . . . . ?
C4A Fe1A C3A C2A 119.5(3) . . . . ?
C9A Fe1A C3A C2A -155.13(18) . . . . ?
C1A Fe1A C3A C2A 37.76(19) . . . . ?
C5A Fe1A C3A C2A 81.4(2) . . . . ?
C8A Fe1A C3A C2A -112.1(2) . . . . ?
C6A Fe1A C3A C2A -48.9(7) . . . . ?
C7A Fe1A C3A C2A -73.1(2) . . . . ?
C10A Fe1A C3A C4A 52.3(3) . . . . ?
C9A Fe1A C3A C4A 85.3(2) . . . . ?
C2A Fe1A C3A C4A -119.5(3) . . . . ?
C1A Fe1A C3A C4A -81.8(2) . . . . ?
C5A Fe1A C3A C4A -38.2(2) . . . . ?
C8A Fe1A C3A C4A 128.4(2) . . . . ?
C6A Fe1A C3A C4A -168.4(6) . . . . ?
C7A Fe1A C3A C4A 167.39(19) . . . . ?
C9 Fe1 C6 C7 -81.31(19) . . . . ?
C3 Fe1 C6 C7 23.1(8) . . . . ?
C4 Fe1 C6 C7 -168.8(2) . . . . ?
C8 Fe1 C6 C7 -37.10(18) . . . . ?
C10 Fe1 C6 C7 -119.0(2) . . . . ?
C2 Fe1 C6 C7 67.0(2) . . . . ?
C1 Fe1 C6 C7 108.30(18) . . . . ?
C5 Fe1 C6 C7 152.58(17) . . . . ?
C9 Fe1 C6 C10 37.74(18) . . . . ?
C3 Fe1 C6 C10 142.2(7) . . . . ?
C4 Fe1 C6 C10 -49.7(3) . . . . ?
C8 Fe1 C6 C10 81.9(2) . . . . ?
C2 Fe1 C6 C10 -173.9(2) . . . . ?
C1 Fe1 C6 C10 -132.65(19) . . . . ?
C7 Fe1 C6 C10 119.0(2) . . . . ?
C5 Fe1 C6 C10 -88.4(2) . . . . ?
C9 Fe1 C6 C11 154.7(3) . . . . ?
C3 Fe1 C6 C11 -100.9(8) . . . . ?
C4 Fe1 C6 C11 67.2(4) . . . . ?
C8 Fe1 C6 C11 -161.1(3) . . . . ?
C10 Fe1 C6 C11 117.0(3) . . . . ?
C2 Fe1 C6 C11 -57.0(3) . . . . ?
C1 Fe1 C6 C11 -15.7(3) . . . . ?
C7 Fe1 C6 C11 -124.0(3) . . . . ?
C5 Fe1 C6 C11 28.6(3) . . . . ?
C10A Fe1A C1A C5A -68.4(3) . . . . ?
C3A Fe1A C1A C5A 82.0(2) . . . . ?
C4A Fe1A C1A C5A 38.0(2) . . . . ?
C9A Fe1A C1A C5A -25.3(8) . . . . ?
C2A Fe1A C1A C5A 119.8(3) . . . . ?
C8A Fe1A C1A C5A 167.5(2) . . . . ?
C6A Fe1A C1A C5A -110.2(2) . . . . ?
C7A Fe1A C1A C5A -154.32(19) . . . . ?
C10A Fe1A C1A C2A 171.8(2) . . . . ?
C3A Fe1A C1A C2A -37.9(2) . . . . ?
C4A Fe1A C1A C2A -81.8(2) . . . . ?
C9A Fe1A C1A C2A -145.1(6) . . . . ?
C5A Fe1A C1A C2A -119.8(3) . . . . ?
C8A Fe1A C1A C2A 47.6(4) . . . . ?
C6A Fe1A C1A C2A 129.9(2) . . . . ?
C7A Fe1A C1A C2A 85.8(2) . . . . ?
C5 C1 C2 C3 0.1(3) . . . . ?
Fe1 C1 C2 C3 -59.4(2) . . . . ?
C5 C1 C2 Fe1 59.5(2) . . . . ?
C9 Fe1 C2 C3 -49.5(3) . . . . ?
C4 Fe1 C2 C3 38.0(2) . . . . ?
C8 Fe1 C2 C3 -86.6(2) . . . . ?
C10 Fe1 C2 C3 155.7(10) . . . . ?
C1 Fe1 C2 C3 119.3(3) . . . . ?
C7 Fe1 C2 C3 -130.1(2) . . . . ?
C5 Fe1 C2 C3 81.7(2) . . . . ?
C6 Fe1 C2 C3 -169.7(2) . . . . ?
C9 Fe1 C2 C1 -168.8(2) . . . . ?
C3 Fe1 C2 C1 -119.3(3) . . . . ?
C4 Fe1 C2 C1 -81.3(2) . . . . ?
C8 Fe1 C2 C1 154.11(19) . . . . ?
C10 Fe1 C2 C1 36.4(12) . . . . ?
C7 Fe1 C2 C1 110.7(2) . . . . ?
C5 Fe1 C2 C1 -37.6(2) . . . . ?
C6 Fe1 C2 C1 71.0(2) . . . . ?
C18A C14A C13A C15A -1.0(4) . . . . ?
C11A C14A C13A C15A 176.8(3) . . . . ?
C18A C14A C13A S1A 179.9(2) . . . . ?
C11A C14A C13A S1A -2.3(3) . . . . ?
C12A S1A C13A C15A -177.0(3) . . . . ?
C12A S1A C13A C14A 2.0(2) . . . . ?
C9 C8 C7 C6 -0.4(3) . . . . ?
Fe1 C8 C7 C6 -59.3(2) . . . . ?
C9 C8 C7 Fe1 58.9(2) . . . . ?
C10 C6 C7 C8 0.6(3) . . . . ?
C11 C6 C7 C8 -177.6(3) . . . . ?
Fe1 C6 C7 C8 58.9(2) . . . . ?
C10 C6 C7 Fe1 -58.4(2) . . . . ?
C11 C6 C7 Fe1 123.5(3) . . . . ?
C9 Fe1 C7 C8 -37.8(2) . . . . ?
C3 Fe1 C7 C8 64.9(2) . . . . ?
C4 Fe1 C7 C8 29.3(7) . . . . ?
C10 Fe1 C7 C8 -82.0(2) . . . . ?
C2 Fe1 C7 C8 105.3(2) . . . . ?
C1 Fe1 C7 C8 148.7(2) . . . . ?
C5 Fe1 C7 C8 -174.9(3) . . . . ?
C6 Fe1 C7 C8 -120.0(3) . . . . ?
C9 Fe1 C7 C6 82.16(18) . . . . ?
C3 Fe1 C7 C6 -175.08(19) . . . . ?
C4 Fe1 C7 C6 149.3(6) . . . . ?
C8 Fe1 C7 C6 120.0(3) . . . . ?
C10 Fe1 C7 C6 38.02(16) . . . . ?
C2 Fe1 C7 C6 -134.71(17) . . . . ?
C1 Fe1 C7 C6 -91.31(19) . . . . ?
C5 Fe1 C7 C6 -54.9(3) . . . . ?
C7 C8 C9 C10 0.1(3) . . . . ?
Fe1 C8 C9 C10 59.6(2) . . . . ?
C7 C8 C9 Fe1 -59.4(2) . . . . ?
C3 Fe1 C9 C10 152.31(19) . . . . ?
C4 Fe1 C9 C10 109.4(2) . . . . ?
C8 Fe1 C9 C10 -118.9(3) . . . . ?
C2 Fe1 C9 C10 -175.4(2) . . . . ?
C1 Fe1 C9 C10 58.3(10) . . . . ?
C7 Fe1 C9 C10 -81.63(19) . . . . ?
C5 Fe1 C9 C10 71.8(2) . . . . ?
C6 Fe1 C9 C10 -37.78(17) . . . . ?
C3 Fe1 C9 C8 -88.8(2) . . . . ?
C4 Fe1 C9 C8 -131.8(2) . . . . ?
C10 Fe1 C9 C8 118.9(3) . . . . ?
C2 Fe1 C9 C8 -56.6(3) . . . . ?
C1 Fe1 C9 C8 177.2(8) . . . . ?
C7 Fe1 C9 C8 37.26(19) . . . . ?
C5 Fe1 C9 C8 -169.3(2) . . . . ?
C6 Fe1 C9 C8 81.1(2) . . . . ?
C16A C17A C18A O1A -179.0(3) . . . . ?
C16A C17A C18A C14A -0.4(4) . . . . ?
C13A C14A C18A O1A 180.0(3) . . . . ?
C11A C14A C18A O1A 2.6(4) . . . . ?
C13A C14A C18A C17A 1.3(4) . . . . ?
C11A C14A C18A C17A -176.1(3) . . . . ?
C18 C14 C13 C15 1.8(4) . . . . ?
C11 C14 C13 C15 -177.4(3) . . . . ?
C18 C14 C13 S1 -179.0(2) . . . . ?
C11 C14 C13 S1 1.9(3) . . . . ?
C12 S1 C13 C14 -1.7(2) . . . . ?
C12 S1 C13 C15 177.5(3) . . . . ?
C18 C17 C16 C15 0.6(5) . . . . ?
C18A C17A C16A C15A -0.9(5) . . . . ?
C2A C1A C5A C4A 0.2(4) . . . . ?
Fe1A C1A C5A C4A -58.9(2) . . . . ?
C2A C1A C5A Fe1A 59.1(2) . . . . ?
C3A C4A C5A C1A -0.4(4) . . . . ?
Fe1A C4A C5A C1A 59.3(2) . . . . ?
C3A C4A C5A Fe1A -59.7(2) . . . . ?
C10A Fe1A C5A C1A 132.2(2) . . . . ?
C3A Fe1A C5A C1A -81.1(2) . . . . ?
C4A Fe1A C5A C1A -119.1(3) . . . . ?
C9A Fe1A C5A C1A 173.4(2) . . . . ?
C2A Fe1A C5A C1A -37.3(2) . . . . ?
C8A Fe1A C5A C1A -153.5(5) . . . . ?
C6A Fe1A C5A C1A 89.0(2) . . . . ?
C7A Fe1A C5A C1A 53.5(3) . . . . ?
C10A Fe1A C5A C4A -108.7(2) . . . . ?
C3A Fe1A C5A C4A 38.0(2) . . . . ?
C9A Fe1A C5A C4A -67.5(2) . . . . ?
C2A Fe1A C5A C4A 81.8(2) . . . . ?
C1A Fe1A C5A C4A 119.1(3) . . . . ?
C8A Fe1A C5A C4A -34.4(7) . . . . ?
C6A Fe1A C5A C4A -151.95(19) . . . . ?
C7A Fe1A C5A C4A 172.6(2) . . . . ?
C8A C9A C10A C6A 0.0(4) . . . . ?
Fe1A C9A C10A C6A -60.1(2) . . . . ?
C8A C9A C10A Fe1A 60.1(2) . . . . ?
C7A C6A C10A C9A 0.4(3) . . . . ?
C11A C6A C10A C9A -176.3(3) . . . . ?
Fe1A C6A C10A C9A 59.5(2) . . . . ?
C7A C6A C10A Fe1A -59.10(19) . . . . ?
C11A C6A C10A Fe1A 124.2(3) . . . . ?
C3A Fe1A C10A C9A 49.1(3) . . . . ?
C4A Fe1A C10A C9A 84.2(2) . . . . ?
C2A Fe1A C10A C9A -161.8(7) . . . . ?
C1A Fe1A C10A C9A 167.2(2) . . . . ?
C5A Fe1A C10A C9A 127.8(2) . . . . ?
C8A Fe1A C10A C9A -38.16(19) . . . . ?
C6A Fe1A C10A C9A -119.4(2) . . . . ?
C7A Fe1A C10A C9A -81.86(19) . . . . ?
C3A Fe1A C10A C6A 168.6(2) . . . . ?
C4A Fe1A C10A C6A -156.40(16) . . . . ?
C9A Fe1A C10A C6A 119.4(2) . . . . ?
C2A Fe1A C10A C6A -42.4(8) . . . . ?
C1A Fe1A C10A C6A -73.3(2) . . . . ?
C5A Fe1A C10A C6A -112.73(18) . . . . ?
C8A Fe1A C10A C6A 81.28(17) . . . . ?
C7A Fe1A C10A C6A 37.58(15) . . . . ?
C13 C14 C11 C12 -1.0(3) . . . . ?
C18 C14 C11 C12 179.9(3) . . . . ?
C13 C14 C11 C6 173.0(3) . . . . ?
C18 C14 C11 C6 -6.0(5) . . . . ?
C7 C6 C11 C12 -115.6(4) . . . . ?
C10 C6 C11 C12 66.5(4) . . . . ?
Fe1 C6 C11 C12 -22.1(4) . . . . ?
C7 C6 C11 C14 70.9(4) . . . . ?
C10 C6 C11 C14 -106.9(3) . . . . ?
Fe1 C6 C11 C14 164.4(2) . . . . ?
C13A C14A C11A C12A 1.3(3) . . . . ?
C18A C14A C11A C12A 178.7(3) . . . . ?
C13A C14A C11A C6A -173.9(3) . . . . ?
C18A C14A C11A C6A 3.5(5) . . . . ?
C10A C6A C11A C12A -64.8(4) . . . . ?
C7A C6A C11A C12A 119.1(3) . . . . ?
Fe1A C6A C11A C12A 25.0(4) . . . . ?
C10A C6A C11A C14A 109.8(3) . . . . ?
C7A C6A C11A C14A -66.2(4) . . . . ?
Fe1A C6A C11A C14A -160.3(2) . . . . ?
C2 C1 C5 C4 -0.2(4) . . . . ?
Fe1 C1 C5 C4 59.1(2) . . . . ?
C2 C1 C5 Fe1 -59.3(2) . . . . ?
C9 Fe1 C5 C4 64.2(3) . . . . ?
C3 Fe1 C5 C4 -38.1(2) . . . . ?
C8 Fe1 C5 C4 24.6(9) . . . . ?
C10 Fe1 C5 C4 105.7(2) . . . . ?
C2 Fe1 C5 C4 -81.5(2) . . . . ?
C1 Fe1 C5 C4 -119.0(3) . . . . ?
C7 Fe1 C5 C4 -172.8(2) . . . . ?
C6 Fe1 C5 C4 149.9(2) . . . . ?
C9 Fe1 C5 C1 -176.8(2) . . . . ?
C3 Fe1 C5 C1 81.0(2) . . . . ?
C4 Fe1 C5 C1 119.0(3) . . . . ?
C8 Fe1 C5 C1 143.6(7) . . . . ?
C10 Fe1 C5 C1 -135.3(2) . . . . ?
C2 Fe1 C5 C1 37.5(2) . . . . ?
C7 Fe1 C5 C1 -53.8(3) . . . . ?
C6 Fe1 C5 C1 -91.1(2) . . . . ?
C4A C3A C2A C1A -0.4(4) . . . . ?
Fe1A C3A C2A C1A -59.7(2) . . . . ?
C4A C3A C2A Fe1A 59.3(2) . . . . ?
C5A C1A C2A C3A 0.1(4) . . . . ?
Fe1A C1A C2A C3A 59.4(2) . . . . ?
C5A C1A C2A Fe1A -59.3(2) . . . . ?
C10A Fe1A C2A C3A -155.7(7) . . . . ?
C4A Fe1A C2A C3A -37.57(19) . . . . ?
C9A Fe1A C2A C3A 47.5(3) . . . . ?
C1A Fe1A C2A C3A -118.9(3) . . . . ?
C5A Fe1A C2A C3A -81.7(2) . . . . ?
C8A Fe1A C2A C3A 84.7(2) . . . . ?
C6A Fe1A C2A C3A 168.54(18) . . . . ?
C7A Fe1A C2A C3A 128.14(19) . . . . ?
C10A Fe1A C2A C1A -36.8(8) . . . . ?
C3A Fe1A C2A C1A 118.9(3) . . . . ?
C4A Fe1A C2A C1A 81.3(2) . . . . ?
C9A Fe1A C2A C1A 166.5(3) . . . . ?
C5A Fe1A C2A C1A 37.2(2) . . . . ?
C8A Fe1A C2A C1A -156.4(2) . . . . ?
C6A Fe1A C2A C1A -72.5(2) . . . . ?
C7A Fe1A C2A C1A -112.9(2) . . . . ?
C8 C9 C10 C6 0.2(3) . . . . ?
Fe1 C9 C10 C6 59.8(2) . . . . ?
C8 C9 C10 Fe1 -59.6(2) . . . . ?
C7 C6 C10 C9 -0.5(3) . . . . ?
C11 C6 C10 C9 177.8(3) . . . . ?
Fe1 C6 C10 C9 -59.1(2) . . . . ?
C7 C6 C10 Fe1 58.6(2) . . . . ?
C11 C6 C10 Fe1 -123.1(3) . . . . ?
C3 Fe1 C10 C9 -50.1(3) . . . . ?
C4 Fe1 C10 C9 -86.6(2) . . . . ?
C8 Fe1 C10 C9 38.09(19) . . . . ?
C2 Fe1 C10 C9 158.4(10) . . . . ?
C1 Fe1 C10 C9 -169.4(2) . . . . ?
C7 Fe1 C10 C9 81.60(19) . . . . ?
C5 Fe1 C10 C9 -130.2(2) . . . . ?
C6 Fe1 C10 C9 119.4(3) . . . . ?
C9 Fe1 C10 C6 -119.4(3) . . . . ?
C3 Fe1 C10 C6 -169.4(2) . . . . ?
C4 Fe1 C10 C6 154.00(19) . . . . ?
C8 Fe1 C10 C6 -81.3(2) . . . . ?
C2 Fe1 C10 C6 39.0(12) . . . . ?
C1 Fe1 C10 C6 71.2(2) . . . . ?
C7 Fe1 C10 C6 -37.78(17) . . . . ?
C5 Fe1 C10 C6 110.4(2) . . . . ?
C17A C16A C15A C13A 1.2(5) . . . . ?
C14A C13A C15A C16A -0.3(5) . . . . ?
S1A C13A C15A C16A 178.7(3) . . . . ?
C17 C16 C15 C13 -1.4(5) . . . . ?
C14 C13 C15 C16 0.2(5) . . . . ?
S1 C13 C15 C16 -179.0(2) . . . . ?
C14A C11A C12A S1A 0.3(3) . . . . ?
C6A C11A C12A S1A 175.6(2) . . . . ?
C13A S1A C12A C11A -1.4(3) . . . . ?
C14 C11 C12 S1 -0.3(3) . . . . ?
C6 C11 C12 S1 -174.6(2) . . . . ?
C13 S1 C12 C11 1.2(2) . . . . ?
C1 C2 C3 C4 0.0(3) . . . . ?
Fe1 C2 C3 C4 -59.6(2) . . . . ?
C1 C2 C3 Fe1 59.6(2) . . . . ?
C9 Fe1 C3 C2 152.06(19) . . . . ?
C4 Fe1 C3 C2 -119.1(3) . . . . ?
C8 Fe1 C3 C2 108.8(2) . . . . ?
C10 Fe1 C3 C2 -174.8(2) . . . . ?
C1 Fe1 C3 C2 -37.61(19) . . . . ?
C7 Fe1 C3 C2 71.1(2) . . . . ?
C5 Fe1 C3 C2 -81.4(2) . . . . ?
C6 Fe1 C3 C2 51.4(9) . . . . ?
C9 Fe1 C3 C4 -88.8(2) . . . . ?
C8 Fe1 C3 C4 -132.0(2) . . . . ?
C10 Fe1 C3 C4 -55.7(3) . . . . ?
C2 Fe1 C3 C4 119.1(3) . . . . ?
C1 Fe1 C3 C4 81.5(2) . . . . ?
C7 Fe1 C3 C4 -169.80(19) . . . . ?
C5 Fe1 C3 C4 37.7(2) . . . . ?
C6 Fe1 C3 C4 170.6(7) . . . . ?
C1 C5 C4 C3 0.2(4) . . . . ?
Fe1 C5 C4 C3 59.5(2) . . . . ?
C1 C5 C4 Fe1 -59.3(2) . . . . ?
C2 C3 C4 C5 -0.1(4) . . . . ?
Fe1 C3 C4 C5 -60.0(2) . . . . ?
C2 C3 C4 Fe1 59.9(2) . . . . ?
C9 Fe1 C4 C5 -134.8(2) . . . . ?
C3 Fe1 C4 C5 118.9(3) . . . . ?
C8 Fe1 C4 C5 -174.1(2) . . . . ?
C10 Fe1 C4 C5 -91.7(2) . . . . ?
C2 Fe1 C4 C5 81.4(2) . . . . ?
C1 Fe1 C4 C5 37.73(19) . . . . ?
C7 Fe1 C4 C5 161.7(6) . . . . ?
C6 Fe1 C4 C5 -58.1(3) . . . . ?
C9 Fe1 C4 C3 106.4(2) . . . . ?
C8 Fe1 C4 C3 67.1(2) . . . . ?
C10 Fe1 C4 C3 149.46(19) . . . . ?
C2 Fe1 C4 C3 -37.4(2) . . . . ?
C1 Fe1 C4 C3 -81.1(2) . . . . ?
C7 Fe1 C4 C3 42.9(7) . . . . ?
C5 Fe1 C4 C3 -118.9(3) . . . . ?
C6 Fe1 C4 C3 -177.0(2) . . . . ?
C17 C18 O1 C19 6.2(4) . . . . ?
C14 C18 O1 C19 -172.9(3) . . . . ?
C17A C18A O1A C19A -15.7(4) . . . . ?
C14A C18A O1A C19A 165.7(3) . . . . ?
