#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/13/7001369.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7001369
loop_
_publ_author_name
'Zekri, Ouardia'
'Hillard, Elizabeth A.'
'Top, Siden'
'Vessières, Anne'
'Pigeon, Pascal'
'Plamont, Marie-Aude'
'Huché, Michel'
'Boutamine, Sultana'
'McGlinchey, Michael J.'
'Müller-Bunz, Helge'
'Jaouen, Gérard'
_publ_section_title
;
 Role of aromatic substituents on the antiproliferative effects of
 diphenyl ferrocenyl butene compounds
;
_journal_issue                   22
_journal_name_full               'Dalton Transactions'
_journal_page_first              4318
_journal_page_last               4326
_journal_paper_doi               10.1039/b819812h
_journal_year                    2009
_chemical_formula_moiety         'C27 H23 N Fe'
_chemical_formula_sum            'C27 H23 Fe N'
_chemical_formula_weight         417.31
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.243(3)
_cell_angle_beta                 109.304(2)
_cell_angle_gamma                107.291(2)
_cell_formula_units_Z            2
_cell_length_a                   9.3209(14)
_cell_length_b                   11.1348(16)
_cell_length_c                   11.6176(17)
_cell_measurement_reflns_used    5805
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.31
_cell_measurement_theta_min      2.33
_cell_volume                     1034.3(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_sigmaI/netI    0.0222
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22706
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         30.47
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    0.741
_exptl_absorpt_correction_T_max  0.9639
_exptl_absorpt_correction_T_min  0.7930
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS v.2.10 (Bruker,2003) was used for absorption correction.
R(int) for selected reflections was 0.049 before and 0.023 after
correction. The Ratio of minimum to maximum transmission is 0.822671.
The λ/2 correction factor is 0.0015
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.608
_refine_diff_density_min         -0.202
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         5916
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0334
_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)+(0.0551P)²+0.2471P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0864
_refine_ls_wR_factor_ref         0.0883
_reflns_number_gt                5457
_reflns_number_total             5916
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b819812h.txt
_cod_data_source_block           Z-CN
_cod_original_formula_sum        'C27 H23 N Fe'
_cod_database_code               7001369
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe 0.822889(19) 0.502383(15) 0.740886(15) 0.01374(6) Uani 1 1 d . . .
C1 C 0.91947(17) 0.61248(12) 0.92925(12) 0.0213(2) Uani 1 1 d . . .
H1 H 0.915(2) 0.5807(17) 0.9962(17) 0.025(4) Uiso 1 1 d . . .
C2 C 0.80014(17) 0.65358(12) 0.85234(12) 0.0202(2) Uani 1 1 d . . .
H2 H 0.705(2) 0.6527(17) 0.8641(17) 0.028(4) Uiso 1 1 d . . .
C3 C 0.85334(16) 0.69626(12) 0.75946(12) 0.0202(2) Uani 1 1 d . . .
H3 H 0.795(2) 0.7273(17) 0.6954(17) 0.024(4) Uiso 1 1 d . . .
C4 C 1.00512(16) 0.68136(12) 0.77877(13) 0.0215(2) Uani 1 1 d . . .
H4 H 1.065(2) 0.7016(18) 0.7313(18) 0.028(4) Uiso 1 1 d . . .
C5 C 1.04601(16) 0.63004(12) 0.88369(13) 0.0220(2) Uani 1 1 d . . .
H5 H 1.140(2) 0.6081(18) 0.9184(18) 0.031(5) Uiso 1 1 d . . .
C6 C 0.72853(14) 0.30873(11) 0.73269(12) 0.0170(2) Uani 1 1 d . . .
H6 H 0.740(2) 0.2830(18) 0.8063(17) 0.025(4) Uiso 1 1 d . . .
C7 C 0.60003(15) 0.34827(12) 0.66838(13) 0.0210(2) Uani 1 1 d . . .
H7 H 0.511(2) 0.3461(19) 0.6908(19) 0.034(5) Uiso 1 1 d . . .
C8 C 0.63234(16) 0.39183(12) 0.56814(12) 0.0209(2) Uani 1 1 d . . .
H8 H 0.568(2) 0.4213(18) 0.5107(19) 0.032(5) Uiso 1 1 d . . .
C9 C 0.78101(15) 0.37946(12) 0.57010(11) 0.0178(2) Uani 1 1 d . . .
H9 H 0.827(2) 0.4011(16) 0.5118(16) 0.019(4) Uiso 1 1 d . . .
C10 C 0.84127(14) 0.32597(11) 0.67160(11) 0.0145(2) Uani 1 1 d . . .
C11 C 0.99354(14) 0.29999(11) 0.70641(11) 0.0138(2) Uani 1 1 d . . .
C12 C 1.12473(15) 0.38285(12) 0.67131(12) 0.0186(2) Uani 1 1 d . . .
H12A H 1.100(2) 0.4567(18) 0.6547(17) 0.025(4) Uiso 1 1 d . . .
H12B H 1.233(2) 0.4165(17) 0.7405(18) 0.025(4) Uiso 1 1 d . . .
C13 C 1.1283(2) 0.30427(16) 0.55131(16) 0.0313(3) Uani 1 1 d . . .
H13A H 1.024(3) 0.271(2) 0.483(2) 0.042(6) Uiso 1 1 d . . .
H13B H 1.154(2) 0.228(2) 0.5618(19) 0.038(5) Uiso 1 1 d . . .
H13C H 1.202(3) 0.357(2) 0.523(2) 0.044(6) Uiso 1 1 d . . .
C14 C 1.01120(14) 0.20164(11) 0.75678(11) 0.0140(2) Uani 1 1 d . . .
C15 C 0.86974(14) 0.09641(11) 0.75892(11) 0.0142(2) Uani 1 1 d . . .
C16 C 0.87796(14) 0.06431(11) 0.87159(11) 0.0154(2) Uani 1 1 d . . .
H16 H 0.975(2) 0.1123(16) 0.9497(15) 0.017(4) Uiso 1 1 d . . .
C17 C 0.74822(14) -0.03713(11) 0.87158(11) 0.0163(2) Uani 1 1 d . . .
H17 H 0.753(2) -0.0597(16) 0.9484(16) 0.021(4) Uiso 1 1 d . . .
C18 C 0.60933(14) -0.10884(11) 0.75715(12) 0.0163(2) Uani 1 1 d . . .
C21 C 0.47551(15) -0.21610(12) 0.75539(12) 0.0197(2) Uani 1 1 d . . .
N N 0.36878(15) -0.30116(12) 0.75405(12) 0.0280(2) Uani 1 1 d . . .
C19 C 0.59986(15) -0.07929(12) 0.64355(12) 0.0184(2) Uani 1 1 d . . .
H19 H 0.505(2) -0.1299(17) 0.5668(16) 0.021(4) Uiso 1 1 d . . .
C20 C 0.72993(15) 0.02292(12) 0.64541(12) 0.0177(2) Uani 1 1 d . . .
H20 H 0.724(2) 0.0407(16) 0.5698(16) 0.021(4) Uiso 1 1 d . . .
C22 C 1.16969(14) 0.18294(12) 0.80451(12) 0.0168(2) Uani 1 1 d . . .
C23 C 1.31525(15) 0.28502(13) 0.89373(12) 0.0198(2) Uani 1 1 d . . .
H23 H 1.314(2) 0.3686(17) 0.9264(16) 0.023(4) Uiso 1 1 d . . .
C24 C 1.46192(16) 0.26508(16) 0.93795(14) 0.0277(3) Uani 1 1 d . . .
H24 H 1.561(3) 0.336(2) 1.0005(19) 0.034(5) Uiso 1 1 d . . .
C25 C 1.46503(19) 0.14265(18) 0.89455(18) 0.0351(3) Uani 1 1 d . . .
H25 H 1.571(3) 0.131(2) 0.931(2) 0.047(6) Uiso 1 1 d . . .
C26 C 1.3214(2) 0.03987(17) 0.8081(2) 0.0368(4) Uani 1 1 d . . .
H26 H 1.319(3) -0.040(2) 0.781(2) 0.047(6) Uiso 1 1 d . . .
C27 C 1.17433(18) 0.05891(14) 0.76325(16) 0.0273(3) Uani 1 1 d . . .
H27 H 1.072(2) -0.0133(18) 0.7019(18) 0.027(4) Uiso 1 1 d . . .
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'
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
C8 Fe C9 40.90(5) . . ?
C8 Fe C2 118.35(5) . . ?
C9 Fe C2 153.87(5) . . ?
C8 Fe C6 68.65(5) . . ?
C9 Fe C6 68.89(5) . . ?
C2 Fe C6 124.55(5) . . ?
C8 Fe C7 40.81(6) . . ?
C9 Fe C7 68.86(5) . . ?
C2 Fe C7 105.70(6) . . ?
C6 Fe C7 40.75(5) . . ?
C8 Fe C1 153.11(6) . . ?
C9 Fe C1 164.42(5) . . ?
C2 Fe C1 40.84(5) . . ?
C6 Fe C1 106.98(5) . . ?
C7 Fe C1 118.49(6) . . ?
C8 Fe C3 106.91(5) . . ?
C9 Fe C3 120.06(5) . . ?
C2 Fe C3 40.73(5) . . ?
C6 Fe C3 161.85(5) . . ?
C7 Fe C3 124.56(5) . . ?
C1 Fe C3 68.56(5) . . ?
C8 Fe C5 164.41(6) . . ?
C9 Fe C5 127.53(5) . . ?
C2 Fe C5 68.31(5) . . ?
C6 Fe C5 120.64(5) . . ?
C7 Fe C5 154.18(6) . . ?
C1 Fe C5 40.57(6) . . ?
C3 Fe C5 68.20(5) . . ?
C8 Fe C4 126.34(6) . . ?
C9 Fe C4 108.91(5) . . ?
C2 Fe C4 68.31(5) . . ?
C6 Fe C4 155.96(5) . . ?
C7 Fe C4 162.64(6) . . ?
C1 Fe C4 68.37(6) . . ?
C3 Fe C4 40.48(5) . . ?
C5 Fe C4 40.53(5) . . ?
C8 Fe C10 68.87(5) . . ?
C9 Fe C10 41.03(5) . . ?
C2 Fe C10 162.85(5) . . ?
C6 Fe C10 40.95(5) . . ?
C7 Fe C10 68.86(5) . . ?
C1 Fe C10 126.20(5) . . ?
C3 Fe C10 155.60(5) . . ?
C5 Fe C10 109.08(5) . . ?
C4 Fe C10 121.53(5) . . ?
C5 C1 C2 107.72(12) . . ?
C5 C1 Fe 70.00(7) . . ?
C2 C1 Fe 69.44(7) . . ?
C5 C1 H1 126.6(11) . . ?
C2 C1 H1 125.7(11) . . ?
Fe C1 H1 126.1(11) . . ?
C3 C2 C1 108.13(12) . . ?
C3 C2 Fe 70.03(7) . . ?
C1 C2 Fe 69.72(7) . . ?
C3 C2 H2 127.7(11) . . ?
C1 C2 H2 124.2(11) . . ?
Fe C2 H2 126.6(11) . . ?
C4 C3 C2 107.88(11) . . ?
C4 C3 Fe 69.90(7) . . ?
C2 C3 Fe 69.24(7) . . ?
C4 C3 H3 126.9(11) . . ?
C2 C3 H3 125.2(11) . . ?
Fe C3 H3 125.4(11) . . ?
C3 C4 C5 108.03(12) . . ?
C3 C4 Fe 69.62(7) . . ?
C5 C4 Fe 69.63(7) . . ?
C3 C4 H4 125.1(12) . . ?
C5 C4 H4 126.8(12) . . ?
Fe C4 H4 126.3(12) . . ?
C1 C5 C4 108.24(11) . . ?
C1 C5 Fe 69.42(7) . . ?
C4 C5 Fe 69.84(7) . . ?
C1 C5 H5 124.3(12) . . ?
C4 C5 H5 127.4(12) . . ?
Fe C5 H5 125.3(11) . . ?
C7 C6 C10 108.63(11) . . ?
C7 C6 Fe 69.65(7) . . ?
C10 C6 Fe 70.33(6) . . ?
C7 C6 H6 124.4(11) . . ?
C10 C6 H6 126.8(11) . . ?
Fe C6 H6 122.0(11) . . ?
C6 C7 C8 107.96(11) . . ?
C6 C7 Fe 69.60(7) . . ?
C8 C7 Fe 69.44(7) . . ?
C6 C7 H7 124.6(12) . . ?
C8 C7 H7 127.5(12) . . ?
Fe C7 H7 125.9(12) . . ?
C7 C8 C9 108.29(11) . . ?
C7 C8 Fe 69.75(7) . . ?
C9 C8 Fe 69.59(7) . . ?
C7 C8 H8 126.4(12) . . ?
C9 C8 H8 125.3(12) . . ?
Fe C8 H8 127.3(12) . . ?
C8 C9 C10 108.24(11) . . ?
C8 C9 Fe 69.51(7) . . ?
C10 C9 Fe 70.37(7) . . ?
C8 C9 H9 124.1(10) . . ?
C10 C9 H9 127.6(10) . . ?
Fe C9 H9 127.2(10) . . ?
C6 C10 C9 106.87(10) . . ?
C6 C10 C11 127.91(10) . . ?
C9 C10 C11 125.19(11) . . ?
C6 C10 Fe 68.72(6) . . ?
C9 C10 Fe 68.60(6) . . ?
C11 C10 Fe 125.93(8) . . ?
C14 C11 C10 122.58(10) . . ?
C14 C11 C12 121.78(10) . . ?
C10 C11 C12 115.43(10) . . ?
C11 C12 C13 111.39(11) . . ?
C11 C12 H12A 108.6(11) . . ?
C13 C12 H12A 108.3(11) . . ?
C11 C12 H12B 111.9(11) . . ?
C13 C12 H12B 108.8(11) . . ?
H12A C12 H12B 107.7(15) . . ?
C12 C13 H13A 110.1(13) . . ?
C12 C13 H13B 112.7(12) . . ?
H13A C13 H13B 105.5(18) . . ?
C12 C13 H13C 112.4(13) . . ?
H13A C13 H13C 106.1(18) . . ?
H13B C13 H13C 109.6(18) . . ?
C11 C14 C22 123.02(10) . . ?
C11 C14 C15 122.56(10) . . ?
C22 C14 C15 114.23(10) . . ?
C20 C15 C16 119.01(10) . . ?
C20 C15 C14 119.74(10) . . ?
C16 C15 C14 121.14(10) . . ?
C17 C16 C15 120.75(11) . . ?
C17 C16 H16 119.5(10) . . ?
C15 C16 H16 119.7(10) . . ?
C16 C17 C18 119.26(11) . . ?
C16 C17 H17 121.2(10) . . ?
C18 C17 H17 119.5(10) . . ?
C17 C18 C19 120.77(11) . . ?
C17 C18 C21 119.77(11) . . ?
C19 C18 C21 119.46(11) . . ?
N C21 C18 179.77(15) . . ?
C20 C19 C18 119.24(11) . . ?
C20 C19 H19 121.3(10) . . ?
C18 C19 H19 119.5(10) . . ?
C19 C20 C15 120.96(11) . . ?
C19 C20 H20 118.7(11) . . ?
C15 C20 H20 120.3(11) . . ?
C23 C22 C27 118.00(12) . . ?
C23 C22 C14 121.98(11) . . ?
C27 C22 C14 119.98(11) . . ?
C24 C23 C22 121.05(13) . . ?
C24 C23 H23 119.4(11) . . ?
C22 C23 H23 119.5(11) . . ?
C25 C24 C23 120.23(14) . . ?
C25 C24 H24 119.5(12) . . ?
C23 C24 H24 120.3(12) . . ?
C24 C25 C26 119.45(13) . . ?
C24 C25 H25 117.9(13) . . ?
C26 C25 H25 122.5(13) . . ?
C25 C26 C27 120.72(14) . . ?
C25 C26 H26 121.3(15) . . ?
C27 C26 H26 118.0(15) . . ?
C26 C27 C22 120.53(14) . . ?
C26 C27 H27 121.5(11) . . ?
C22 C27 H27 118.0(11) . . ?
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
Fe C8 2.0402(13) . ?
Fe C9 2.0413(12) . ?
Fe C2 2.0431(12) . ?
Fe C6 2.0436(12) . ?
Fe C7 2.0443(13) . ?
Fe C1 2.0468(13) . ?
Fe C3 2.0535(12) . ?
Fe C5 2.0545(13) . ?
Fe C4 2.0572(13) . ?
Fe C10 2.0651(11) . ?
C1 C5 1.422(2) . ?
C1 C2 1.4268(18) . ?
C1 H1 0.918(18) . ?
C2 C3 1.4255(18) . ?
C2 H2 0.935(19) . ?
C3 C4 1.4221(18) . ?
C3 H3 0.951(18) . ?
C4 C5 1.4240(19) . ?
C4 H4 0.913(19) . ?
C5 H5 0.96(2) . ?
C6 C7 1.4231(17) . ?
C6 C10 1.4375(16) . ?
C6 H6 0.933(18) . ?
C7 C8 1.424(2) . ?
C7 H7 0.94(2) . ?
C8 C9 1.4260(18) . ?
C8 H8 0.92(2) . ?
C9 C10 1.4392(16) . ?
C9 H9 0.945(17) . ?
C10 C11 1.4724(16) . ?
C11 C14 1.3565(16) . ?
C11 C12 1.5184(16) . ?
C12 C13 1.5248(19) . ?
C12 H12A 0.952(18) . ?
C12 H12B 0.971(19) . ?
C13 H13A 0.94(2) . ?
C13 H13B 0.96(2) . ?
C13 H13C 0.95(2) . ?
C14 C22 1.4885(16) . ?
C14 C15 1.4919(15) . ?
C15 C20 1.3975(17) . ?
C15 C16 1.4011(16) . ?
C16 C17 1.3878(16) . ?
C16 H16 0.964(16) . ?
C17 C18 1.3967(17) . ?
C17 H17 0.961(17) . ?
C18 C19 1.3974(17) . ?
C18 C21 1.4393(16) . ?
C21 N 1.1451(17) . ?
C19 C20 1.3854(17) . ?
C19 H19 0.946(17) . ?
C20 H20 0.922(17) . ?
C22 C23 1.3935(18) . ?
C22 C27 1.3973(18) . ?
C23 C24 1.3925(18) . ?
C23 H23 0.946(18) . ?
C24 C25 1.379(2) . ?
C24 H24 0.96(2) . ?
C25 C26 1.379(3) . ?
C25 H25 1.00(2) . ?
C26 C27 1.391(2) . ?
C26 H26 0.88(2) . ?
C27 H27 0.980(19) . ?
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
C8 Fe C1 C5 -166.29(10) . . . . ?
C9 Fe C1 C5 45.4(2) . . . . ?
C2 Fe C1 C5 -118.84(11) . . . . ?
C6 Fe C1 C5 117.55(8) . . . . ?
C7 Fe C1 C5 160.20(8) . . . . ?
C3 Fe C1 C5 -81.09(8) . . . . ?
C4 Fe C1 C5 -37.43(8) . . . . ?
C10 Fe C1 C5 76.59(9) . . . . ?
C8 Fe C1 C2 -47.46(15) . . . . ?
C9 Fe C1 C2 164.27(17) . . . . ?
C6 Fe C1 C2 -123.61(8) . . . . ?
C7 Fe C1 C2 -80.96(9) . . . . ?
C3 Fe C1 C2 37.75(8) . . . . ?
C5 Fe C1 C2 118.84(11) . . . . ?
C4 Fe C1 C2 81.41(8) . . . . ?
C10 Fe C1 C2 -164.58(7) . . . . ?
C5 C1 C2 C3 0.06(14) . . . . ?
Fe C1 C2 C3 -59.73(9) . . . . ?
C5 C1 C2 Fe 59.79(9) . . . . ?
C8 Fe C2 C3 -83.09(9) . . . . ?
C9 Fe C2 C3 -51.33(15) . . . . ?
C6 Fe C2 C3 -165.59(7) . . . . ?
C7 Fe C2 C3 -125.22(8) . . . . ?
C1 Fe C2 C3 119.15(11) . . . . ?
C5 Fe C2 C3 81.33(8) . . . . ?
C4 Fe C2 C3 37.57(8) . . . . ?
C10 Fe C2 C3 165.84(15) . . . . ?
C8 Fe C2 C1 157.75(8) . . . . ?
C9 Fe C2 C1 -170.49(11) . . . . ?
C6 Fe C2 C1 75.26(9) . . . . ?
C7 Fe C2 C1 115.63(8) . . . . ?
C3 Fe C2 C1 -119.15(11) . . . . ?
C5 Fe C2 C1 -37.82(8) . . . . ?
C4 Fe C2 C1 -81.59(9) . . . . ?
C10 Fe C2 C1 46.7(2) . . . . ?
C1 C2 C3 C4 0.10(14) . . . . ?
Fe C2 C3 C4 -59.44(9) . . . . ?
C1 C2 C3 Fe 59.54(9) . . . . ?
C8 Fe C3 C4 -126.71(8) . . . . ?
C9 Fe C3 C4 -84.18(9) . . . . ?
C2 Fe C3 C4 119.23(11) . . . . ?
C6 Fe C3 C4 160.39(15) . . . . ?
C7 Fe C3 C4 -168.02(8) . . . . ?
C1 Fe C3 C4 81.39(8) . . . . ?
C5 Fe C3 C4 37.59(8) . . . . ?
C10 Fe C3 C4 -50.71(15) . . . . ?
C8 Fe C3 C2 114.06(8) . . . . ?
C9 Fe C3 C2 156.59(8) . . . . ?
C6 Fe C3 C2 41.16(19) . . . . ?
C7 Fe C3 C2 72.75(10) . . . . ?
C1 Fe C3 C2 -37.84(8) . . . . ?
C5 Fe C3 C2 -81.64(8) . . . . ?
C4 Fe C3 C2 -119.23(11) . . . . ?
C10 Fe C3 C2 -169.94(10) . . . . ?
C2 C3 C4 C5 -0.21(14) . . . . ?
Fe C3 C4 C5 -59.24(9) . . . . ?
C2 C3 C4 Fe 59.03(9) . . . . ?
C8 Fe C4 C3 72.20(9) . . . . ?
C9 Fe C4 C3 114.47(8) . . . . ?
C2 Fe C4 C3 -37.79(8) . . . . ?
C6 Fe C4 C3 -165.13(11) . . . . ?
C7 Fe C4 C3 35.0(2) . . . . ?
C1 Fe C4 C3 -81.88(8) . . . . ?
C5 Fe C4 C3 -119.35(11) . . . . ?
C10 Fe C4 C3 157.97(7) . . . . ?
C8 Fe C4 C5 -168.45(8) . . . . ?
C9 Fe C4 C5 -126.17(8) . . . . ?
C2 Fe C4 C5 81.56(8) . . . . ?
C6 Fe C4 C5 -45.78(16) . . . . ?
C7 Fe C4 C5 154.32(16) . . . . ?
C1 Fe C4 C5 37.47(8) . . . . ?
C3 Fe C4 C5 119.35(11) . . . . ?
C10 Fe C4 C5 -82.68(9) . . . . ?
C2 C1 C5 C4 -0.19(14) . . . . ?
Fe C1 C5 C4 59.25(9) . . . . ?
C2 C1 C5 Fe -59.43(9) . . . . ?
C3 C4 C5 C1 0.25(14) . . . . ?
Fe C4 C5 C1 -58.99(9) . . . . ?
C3 C4 C5 Fe 59.24(9) . . . . ?
C8 Fe C5 C1 156.50(17) . . . . ?
C9 Fe C5 C1 -166.04(7) . . . . ?
C2 Fe C5 C1 38.06(8) . . . . ?
C6 Fe C5 C1 -80.23(9) . . . . ?
C7 Fe C5 C1 -43.13(15) . . . . ?
C3 Fe C5 C1 82.06(8) . . . . ?
C4 Fe C5 C1 119.61(11) . . . . ?
C10 Fe C5 C1 -123.85(8) . . . . ?
C8 Fe C5 C4 36.9(2) . . . . ?
C9 Fe C5 C4 74.35(9) . . . . ?
C2 Fe C5 C4 -81.55(8) . . . . ?
C6 Fe C5 C4 160.17(7) . . . . ?
C7 Fe C5 C4 -162.73(11) . . . . ?
C1 Fe C5 C4 -119.61(11) . . . . ?
C3 Fe C5 C4 -37.55(8) . . . . ?
C10 Fe C5 C4 116.55(8) . . . . ?
C8 Fe C6 C7 -37.69(8) . . . . ?
C9 Fe C6 C7 -81.71(8) . . . . ?
C2 Fe C6 C7 72.79(9) . . . . ?
C1 Fe C6 C7 114.19(8) . . . . ?
C3 Fe C6 C7 41.37(19) . . . . ?
C5 Fe C6 C7 156.27(8) . . . . ?
C4 Fe C6 C7 -170.96(12) . . . . ?
C10 Fe C6 C7 -119.63(10) . . . . ?
C8 Fe C6 C10 81.95(8) . . . . ?
C9 Fe C6 C10 37.92(7) . . . . ?
C2 Fe C6 C10 -167.57(7) . . . . ?
C7 Fe C6 C10 119.63(10) . . . . ?
C1 Fe C6 C10 -126.18(7) . . . . ?
C3 Fe C6 C10 161.00(14) . . . . ?
C5 Fe C6 C10 -84.10(8) . . . . ?
C4 Fe C6 C10 -51.33(15) . . . . ?
C10 C6 C7 C8 -0.70(14) . . . . ?
Fe C6 C7 C8 59.04(9) . . . . ?
C10 C6 C7 Fe -59.74(8) . . . . ?
C8 Fe C7 C6 119.40(11) . . . . ?
C9 Fe C7 C6 81.79(8) . . . . ?
C2 Fe C7 C6 -125.19(8) . . . . ?
C1 Fe C7 C6 -83.06(8) . . . . ?
C3 Fe C7 C6 -165.52(7) . . . . ?
C5 Fe C7 C6 -52.67(15) . . . . ?
C4 Fe C7 C6 167.62(16) . . . . ?
C10 Fe C7 C6 37.65(7) . . . . ?
C9 Fe C7 C8 -37.61(7) . . . . ?
C2 Fe C7 C8 115.42(8) . . . . ?
C6 Fe C7 C8 -119.40(11) . . . . ?
C1 Fe C7 C8 157.55(7) . . . . ?
C3 Fe C7 C8 75.08(9) . . . . ?
C5 Fe C7 C8 -172.06(10) . . . . ?
C4 Fe C7 C8 48.2(2) . . . . ?
C10 Fe C7 C8 -81.75(8) . . . . ?
C6 C7 C8 C9 -0.03(14) . . . . ?
Fe C7 C8 C9 59.11(8) . . . . ?
C6 C7 C8 Fe -59.14(9) . . . . ?
C9 Fe C8 C7 119.61(10) . . . . ?
C2 Fe C8 C7 -81.12(9) . . . . ?
C6 Fe C8 C7 37.63(7) . . . . ?
C1 Fe C8 C7 -47.93(14) . . . . ?
C3 Fe C8 C7 -123.73(8) . . . . ?
C5 Fe C8 C7 167.07(17) . . . . ?
C4 Fe C8 C7 -163.97(7) . . . . ?
C10 Fe C8 C7 81.72(8) . . . . ?
C2 Fe C8 C9 159.27(7) . . . . ?
C6 Fe C8 C9 -81.98(8) . . . . ?
C7 Fe C8 C9 -119.61(10) . . . . ?
C1 Fe C8 C9 -167.54(10) . . . . ?
C3 Fe C8 C9 116.66(8) . . . . ?
C5 Fe C8 C9 47.5(2) . . . . ?
C4 Fe C8 C9 76.42(9) . . . . ?
C10 Fe C8 C9 -37.90(7) . . . . ?
C7 C8 C9 C10 0.74(13) . . . . ?
Fe C8 C9 C10 59.95(8) . . . . ?
C7 C8 C9 Fe -59.21(9) . . . . ?
C2 Fe C9 C8 -45.03(15) . . . . ?
C6 Fe C9 C8 81.36(8) . . . . ?
C7 Fe C9 C8 37.53(8) . . . . ?
C1 Fe C9 C8 158.70(18) . . . . ?
C3 Fe C9 C8 -81.09(9) . . . . ?
C5 Fe C9 C8 -165.55(8) . . . . ?
C4 Fe C9 C8 -124.14(8) . . . . ?
C10 Fe C9 C8 119.21(10) . . . . ?
C8 Fe C9 C10 -119.21(10) . . . . ?
C2 Fe C9 C10 -164.25(11) . . . . ?
C6 Fe C9 C10 -37.85(7) . . . . ?
C7 Fe C9 C10 -81.68(8) . . . . ?
C1 Fe C9 C10 39.5(2) . . . . ?
C3 Fe C9 C10 159.70(7) . . . . ?
C5 Fe C9 C10 75.24(9) . . . . ?
C4 Fe C9 C10 116.65(7) . . . . ?
C7 C6 C10 C9 1.14(13) . . . . ?
Fe C6 C10 C9 -58.18(8) . . . . ?
C7 C6 C10 C11 178.98(11) . . . . ?
Fe C6 C10 C11 119.65(11) . . . . ?
C7 C6 C10 Fe 59.32(8) . . . . ?
C8 C9 C10 C6 -1.15(13) . . . . ?
Fe C9 C10 C6 58.26(8) . . . . ?
C8 C9 C10 C11 -179.07(11) . . . . ?
Fe C9 C10 C11 -119.65(11) . . . . ?
C8 C9 C10 Fe -59.41(8) . . . . ?
C8 Fe C10 C6 -81.37(8) . . . . ?
C9 Fe C10 C6 -119.14(10) . . . . ?
C2 Fe C10 C6 36.94(19) . . . . ?
C7 Fe C10 C6 -37.46(7) . . . . ?
C1 Fe C10 C6 73.07(9) . . . . ?
C3 Fe C10 C6 -165.79(11) . . . . ?
C5 Fe C10 C6 115.10(8) . . . . ?
C4 Fe C10 C6 158.09(7) . . . . ?
C8 Fe C10 C9 37.78(7) . . . . ?
C2 Fe C10 C9 156.08(16) . . . . ?
C6 Fe C10 C9 119.14(10) . . . . ?
C7 Fe C10 C9 81.68(8) . . . . ?
C1 Fe C10 C9 -167.78(8) . . . . ?
C3 Fe C10 C9 -46.64(14) . . . . ?
C5 Fe C10 C9 -125.76(8) . . . . ?
C4 Fe C10 C9 -82.76(8) . . . . ?
C8 Fe C10 C11 156.49(11) . . . . ?
C9 Fe C10 C11 118.71(13) . . . . ?
C2 Fe C10 C11 -85.21(19) . . . . ?
C6 Fe C10 C11 -122.15(13) . . . . ?
C7 Fe C10 C11 -159.61(11) . . . . ?
C1 Fe C10 C11 -49.08(12) . . . . ?
C3 Fe C10 C11 72.06(16) . . . . ?
C5 Fe C10 C11 -7.05(11) . . . . ?
C4 Fe C10 C11 35.95(12) . . . . ?
C6 C10 C11 C14 32.94(18) . . . . ?
C9 C10 C11 C14 -149.59(12) . . . . ?
Fe C10 C11 C14 122.73(11) . . . . ?
C6 C10 C11 C12 -152.26(11) . . . . ?
C9 C10 C11 C12 25.20(16) . . . . ?
Fe C10 C11 C12 -62.48(13) . . . . ?
C14 C11 C12 C13 72.66(15) . . . . ?
C10 C11 C12 C13 -102.18(13) . . . . ?
C10 C11 C14 C22 -173.62(10) . . . . ?
C12 C11 C14 C22 11.91(17) . . . . ?
C10 C11 C14 C15 11.62(17) . . . . ?
C12 C11 C14 C15 -162.85(11) . . . . ?
C11 C14 C15 C20 53.33(16) . . . . ?
C22 C14 C15 C20 -121.85(12) . . . . ?
C11 C14 C15 C16 -130.44(12) . . . . ?
C22 C14 C15 C16 54.38(14) . . . . ?
C20 C15 C16 C17 -1.27(17) . . . . ?
C14 C15 C16 C17 -177.52(10) . . . . ?
C15 C16 C17 C18 0.96(17) . . . . ?
C16 C17 C18 C19 -0.15(17) . . . . ?
C16 C17 C18 C21 178.67(11) . . . . ?
C17 C18 C21 N 93(38) . . . . ?
C19 C18 C21 N -88(38) . . . . ?
C17 C18 C19 C20 -0.33(18) . . . . ?
C21 C18 C19 C20 -179.15(11) . . . . ?
C18 C19 C20 C15 0.01(18) . . . . ?
C16 C15 C20 C19 0.78(17) . . . . ?
C14 C15 C20 C19 177.09(11) . . . . ?
C11 C14 C22 C23 52.95(17) . . . . ?
C15 C14 C22 C23 -131.89(12) . . . . ?
C11 C14 C22 C27 -129.33(13) . . . . ?
C15 C14 C22 C27 45.83(16) . . . . ?
C27 C22 C23 C24 1.68(19) . . . . ?
C14 C22 C23 C24 179.43(11) . . . . ?
C22 C23 C24 C25 -0.6(2) . . . . ?
C23 C24 C25 C26 -0.7(2) . . . . ?
C24 C25 C26 C27 0.8(3) . . . . ?
C25 C26 C27 C22 0.4(3) . . . . ?
C23 C22 C27 C26 -1.6(2) . . . . ?
C14 C22 C27 C26 -179.39(14) . . . . ?
