#------------------------------------------------------------------------------
#$Date: 2016-03-21 02:55:05 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178411 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/32/4023290.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_4023290
loop_
_publ_author_name
'Amit N. Patwa'
'Susmita Gupta'
'Rajesh G. Gonnade'
'Vaijayanti A. Kumar'
'Mohan M. Bhadbhade'
'Krishna N. Ganesh'
_publ_section_title
;
 Ferrocene-Linked Thymine/Uracil Conjugates: Base Pairing Directed
 Self-Assembly and Supramolecular Packing
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              1508
_journal_page_last               1515
_journal_paper_doi               10.1021/jo7023416
_journal_volume                  73
_journal_year                    2008
_chemical_formula_moiety         'C18 H20 Fe N2 O2'
_chemical_formula_sum            'C18 H20 Fe N2 O2'
_chemical_formula_weight         352.21
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                108.301(5)
_cell_angle_beta                 94.061(6)
_cell_angle_gamma                91.481(6)
_cell_formula_units_Z            2
_cell_length_a                   7.376(2)
_cell_length_b                   9.785(3)
_cell_length_c                   11.757(3)
_cell_measurement_reflns_used    717
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      20.64
_cell_measurement_theta_min      2.36
_cell_volume                     802.6(4)
_computing_cell_refinement       'BRUKER SAINT'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'Bruker Smart APEX'
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_measurement_method       'Phi and Omega Scan'
_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  0.0488
_diffrn_reflns_av_sigmaI/netI    0.0608
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7510
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    0.950
_exptl_absorpt_correction_T_max  0.9630
_exptl_absorpt_correction_T_min  0.7501
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'bruker sadabs'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.375
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2799
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0587
_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)+(0.0464P)²+0.3545P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1163
_refine_ls_wR_factor_ref         0.1256
_reflns_number_gt                2226
_reflns_number_total             2799
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo7023416-File007.cif
_cod_data_source_block           sgun
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4023290
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.95878(8) 0.16096(7) -0.24578(5) 0.0414(2) Uani 1 1 d . . .
O2 O 0.1439(4) 0.3009(3) 0.1931(3) 0.0588(9) Uani 1 1 d . . .
O4 O 0.1773(4) 0.4794(3) 0.5991(2) 0.0554(8) Uani 1 1 d . . .
N1 N 0.3999(5) 0.2614(4) 0.2967(3) 0.0453(9) Uani 1 1 d . . .
N3 N 0.1641(4) 0.3839(3) 0.3967(3) 0.0419(8) Uani 1 1 d . . .
H3 H 0.0580 0.4178 0.3937 0.050 Uiso 1 1 calc R . .
C2 C 0.2286(6) 0.3138(4) 0.2881(4) 0.0433(10) Uani 1 1 d . . .
C4 C 0.2479(6) 0.4069(4) 0.5098(4) 0.0433(10) Uani 1 1 d . . .
C5 C 0.4179(5) 0.3393(5) 0.5100(4) 0.0472(11) Uani 1 1 d . . .
H5 H 0.4801 0.3416 0.5822 0.057 Uiso 1 1 calc R . .
C6 C 0.4867(6) 0.2729(5) 0.4057(4) 0.0497(11) Uani 1 1 d . . .
H6 H 0.5993 0.2327 0.4076 0.060 Uiso 1 1 calc R . .
C8 C 0.4861(6) 0.1949(5) 0.1836(4) 0.0515(11) Uani 1 1 d . . .
H8A H 0.3952 0.1353 0.1237 0.062 Uiso 1 1 calc R . .
H8B H 0.5796 0.1330 0.1980 0.062 Uiso 1 1 calc R . .
C9 C 0.5699(6) 0.3052(5) 0.1353(4) 0.0546(12) Uani 1 1 d . . .
H9A H 0.6690 0.3589 0.1916 0.066 Uiso 1 1 calc R . .
H9B H 0.4794 0.3726 0.1276 0.066 Uiso 1 1 calc R . .
C10 C 0.6421(6) 0.2342(5) 0.0129(4) 0.0505(11) Uani 1 1 d . . .
H10A H 0.7436 0.1769 0.0232 0.061 Uiso 1 1 calc R . .
H10B H 0.5472 0.1694 -0.0394 0.061 Uiso 1 1 calc R . .
C11 C 0.7039(6) 0.3413(5) -0.0472(4) 0.0548(12) Uani 1 1 d . . .
H11A H 0.6102 0.4100 -0.0434 0.066 Uiso 1 1 calc R . .
H11B H 0.8127 0.3943 -0.0019 0.066 Uiso 1 1 calc R . .
C12 C 0.7440(5) 0.2763(5) -0.1760(4) 0.0449(10) Uani 1 1 d . . .
C13 C 0.6813(5) 0.1396(5) -0.2544(4) 0.0475(11) Uani 1 1 d . . .
H13 H 0.6112 0.0667 -0.2322 0.057 Uiso 1 1 calc R . .
C14 C 0.7418(6) 0.1232(6) -0.3695(4) 0.0576(12) Uani 1 1 d . . .
H14 H 0.7190 0.0382 -0.4410 0.069 Uiso 1 1 calc R . .
C15 C 0.8396(6) 0.2518(6) -0.3626(4) 0.0593(13) Uani 1 1 d . . .
H15 H 0.8967 0.2721 -0.4287 0.071 Uiso 1 1 calc R . .
C16 C 0.8402(6) 0.3461(5) -0.2439(4) 0.0521(11) Uani 1 1 d . . .
H16 H 0.8989 0.4431 -0.2132 0.062 Uiso 1 1 calc R . .
C12' C 1.1355(7) 0.1578(8) -0.1070(5) 0.0779(18) Uani 1 1 d . . .
H12' H 1.1240 0.2077 -0.0216 0.093 Uiso 1 1 calc R . .
C13' C 1.2240(7) 0.2144(7) -0.1877(5) 0.0760(16) Uani 1 1 d . . .
H13' H 1.2844 0.3103 -0.1680 0.091 Uiso 1 1 calc R . .
C14' C 1.2101(7) 0.1095(8) -0.2979(5) 0.0760(16) Uani 1 1 d . . .
H14' H 1.2583 0.1184 -0.3709 0.091 Uiso 1 1 calc R . .
C15' C 1.1161(9) -0.0113(7) -0.2891(6) 0.0857(19) Uani 1 1 d . . .
H15' H 1.0873 -0.1017 -0.3546 0.103 Uiso 1 1 calc R . .
C16' C 1.0702(8) 0.0178(7) -0.1716(6) 0.0798(17) Uani 1 1 d . . .
H16' H 1.0035 -0.0482 -0.1398 0.096 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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C14' Fe1 C15 107.0(2) . . ?
C14' Fe1 C15' 40.2(2) . . ?
C15 Fe1 C15' 125.7(2) . . ?
C14' Fe1 C12' 67.8(2) . . ?
C15 Fe1 C12' 154.3(3) . . ?
C15' Fe1 C12' 67.5(2) . . ?
C14' Fe1 C13' 39.6(2) . . ?
C15 Fe1 C13' 118.6(2) . . ?
C15' Fe1 C13' 67.5(3) . . ?
C12' Fe1 C13' 41.2(2) . . ?
C14' Fe1 C16 124.8(2) . . ?
C15 Fe1 C16 40.79(18) . . ?
C15' Fe1 C16 162.2(2) . . ?
C12' Fe1 C16 120.0(2) . . ?
C13' Fe1 C16 106.7(2) . . ?
C14' Fe1 C14 120.4(2) . . ?
C15 Fe1 C14 40.80(19) . . ?
C15' Fe1 C14 108.8(2) . . ?
C12' Fe1 C14 163.8(2) . . ?
C13' Fe1 C14 153.6(2) . . ?
C16 Fe1 C14 68.5(2) . . ?
C14' Fe1 C16' 67.6(3) . . ?
C15 Fe1 C16' 163.2(3) . . ?
C15' Fe1 C16' 40.0(2) . . ?
C12' Fe1 C16' 40.3(2) . . ?
C13' Fe1 C16' 68.2(3) . . ?
C16 Fe1 C16' 155.4(2) . . ?
C14 Fe1 C16' 126.8(3) . . ?
C14' Fe1 C12 161.9(2) . . ?
C15 Fe1 C12 68.84(18) . . ?
C15' Fe1 C12 156.2(3) . . ?
C12' Fe1 C12 107.86(19) . . ?
C13' Fe1 C12 125.6(2) . . ?
C16 Fe1 C12 40.77(17) . . ?
C14 Fe1 C12 68.75(18) . . ?
C16' Fe1 C12 121.3(2) . . ?
C14' Fe1 C13 156.1(2) . . ?
C15 Fe1 C13 68.32(19) . . ?
C15' Fe1 C13 122.2(2) . . ?
C12' Fe1 C13 126.7(2) . . ?
C13' Fe1 C13 163.6(2) . . ?
C16 Fe1 C13 67.94(19) . . ?
C14 Fe1 C13 40.74(17) . . ?
C16' Fe1 C13 109.7(2) . . ?
C12 Fe1 C13 40.39(17) . . ?
C6 N1 C2 120.9(3) . . ?
C6 N1 C8 121.4(3) . . ?
C2 N1 C8 117.7(3) . . ?
C2 N3 C4 128.0(3) . . ?
C2 N3 H3 116.0 . . ?
C4 N3 H3 116.0 . . ?
O2 C2 N3 122.7(4) . . ?
O2 C2 N1 123.0(4) . . ?
N3 C2 N1 114.3(3) . . ?
O4 C4 N3 120.6(4) . . ?
O4 C4 C5 125.7(4) . . ?
N3 C4 C5 113.7(3) . . ?
C6 C5 C4 119.6(4) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C5 C6 N1 123.2(4) . . ?
C5 C6 H6 118.4 . . ?
N1 C6 H6 118.4 . . ?
N1 C8 C9 112.6(3) . . ?
N1 C8 H8A 109.1 . . ?
C9 C8 H8A 109.1 . . ?
N1 C8 H8B 109.1 . . ?
C9 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
C8 C9 C10 111.4(4) . . ?
C8 C9 H9A 109.3 . . ?
C10 C9 H9A 109.3 . . ?
C8 C9 H9B 109.3 . . ?
C10 C9 H9B 109.3 . . ?
H9A C9 H9B 108.0 . . ?
C11 C10 C9 113.4(4) . . ?
C11 C10 H10A 108.9 . . ?
C9 C10 H10A 108.9 . . ?
C11 C10 H10B 108.9 . . ?
C9 C10 H10B 108.9 . . ?
H10A C10 H10B 107.7 . . ?
C12 C11 C10 114.9(4) . . ?
C12 C11 H11A 108.5 . . ?
C10 C11 H11A 108.5 . . ?
C12 C11 H11B 108.5 . . ?
C10 C11 H11B 108.5 . . ?
H11A C11 H11B 107.5 . . ?
C13 C12 C16 107.3(4) . . ?
C13 C12 C11 126.6(4) . . ?
C16 C12 C11 125.9(4) . . ?
C13 C12 Fe1 70.1(2) . . ?
C16 C12 Fe1 69.2(2) . . ?
C11 C12 Fe1 129.6(3) . . ?
C12 C13 C14 108.6(4) . . ?
C12 C13 Fe1 69.5(2) . . ?
C14 C13 Fe1 69.0(2) . . ?
C12 C13 H13 125.7 . . ?
C14 C13 H13 125.7 . . ?
Fe1 C13 H13 125.7 . . ?
C15 C14 C13 107.6(4) . . ?
C15 C14 Fe1 69.3(3) . . ?
C13 C14 Fe1 70.2(2) . . ?
C15 C14 H14 126.2 . . ?
C13 C14 H14 126.2 . . ?
Fe1 C14 H14 126.2 . . ?
C16 C15 C14 108.0(4) . . ?
C16 C15 Fe1 69.8(2) . . ?
C14 C15 Fe1 69.9(3) . . ?
C16 C15 H15 126.0 . . ?
C14 C15 H15 126.0 . . ?
Fe1 C15 H15 126.0 . . ?
C15 C16 C12 108.5(4) . . ?
C15 C16 Fe1 69.4(3) . . ?
C12 C16 Fe1 70.0(2) . . ?
C15 C16 H16 125.7 . . ?
C12 C16 H16 125.7 . . ?
Fe1 C16 H16 125.7 . . ?
C16' C12' C13' 107.4(5) . . ?
C16' C12' Fe1 70.1(3) . . ?
C13' C12' Fe1 69.4(3) . . ?
C16' C12' H12' 126.3 . . ?
C13' C12' H12' 126.3 . . ?
Fe1 C12' H12' 126.3 . . ?
C14' C13' C12' 107.4(6) . . ?
C14' C13' Fe1 70.0(3) . . ?
C12' C13' Fe1 69.3(3) . . ?
C14' C13' H13' 126.3 . . ?
C12' C13' H13' 126.3 . . ?
Fe1 C13' H13' 126.3 . . ?
C13' C14' C15' 108.9(5) . . ?
C13' C14' Fe1 70.4(3) . . ?
C15' C14' Fe1 70.0(3) . . ?
C13' C14' H14' 125.5 . . ?
C15' C14' H14' 125.5 . . ?
Fe1 C14' H14' 125.5 . . ?
C16' C15' C14' 108.4(5) . . ?
C16' C15' Fe1 70.3(3) . . ?
C14' C15' Fe1 69.8(3) . . ?
C16' C15' H15' 125.8 . . ?
C14' C15' H15' 125.8 . . ?
Fe1 C15' H15' 125.8 . . ?
C15' C16' C12' 107.8(6) . . ?
C15' C16' Fe1 69.7(3) . . ?
C12' C16' Fe1 69.6(3) . . ?
C15' C16' H16' 126.1 . . ?
C12' C16' H16' 126.1 . . ?
Fe1 C16' H16' 126.1 . . ?
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 C14' 2.020(5) . ?
Fe1 C15 2.021(4) . ?
Fe1 C15' 2.023(5) . ?
Fe1 C12' 2.024(4) . ?
Fe1 C13' 2.025(5) . ?
Fe1 C16 2.027(4) . ?
Fe1 C14 2.029(4) . ?
Fe1 C16' 2.031(5) . ?
Fe1 C12 2.037(4) . ?
Fe1 C13 2.044(4) . ?
O2 C2 1.210(5) . ?
O4 C4 1.227(5) . ?
N1 C6 1.361(5) . ?
N1 C2 1.384(5) . ?
N1 C8 1.481(5) . ?
N3 C2 1.372(5) . ?
N3 C4 1.374(5) . ?
N3 H3 0.8600 . ?
C4 C5 1.433(5) . ?
C5 C6 1.337(5) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C8 C9 1.506(6) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.529(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.515(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.501(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.409(6) . ?
C12 C16 1.416(6) . ?
C13 C14 1.418(6) . ?
C13 H13 0.9800 . ?
C14 C15 1.411(7) . ?
C14 H14 0.9800 . ?
C15 C16 1.410(6) . ?
C15 H15 0.9800 . ?
C16 H16 0.9800 . ?
C12' C16' 1.396(8) . ?
C12' C13' 1.426(8) . ?
C12' H12' 0.9800 . ?
C13' C14' 1.372(7) . ?
C13' H13' 0.9800 . ?
C14' C15' 1.391(8) . ?
C14' H14' 0.9800 . ?
C15' C16' 1.388(8) . ?
C15' H15' 0.9800 . ?
C16' H16' 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C15 H15 O4 0.98 2.79 3.445(6) 125.0 1_654
C9 H9A O4 0.97 2.63 3.536(5) 155.9 2_666
C16' H16' O2 0.98 2.55 3.388(8) 144.0 2_655
C12' H12' O2 0.98 2.39 3.357(6) 168.7 1_655
C16 H16 O2 0.98 2.47 3.312(6) 143.7 2_665
N3 H3 O4 0.86 2.02 2.878(4) 172.9 2_566
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
C4 N3 C2 O2 -179.2(4) . . . . ?
C4 N3 C2 N1 -0.2(6) . . . . ?
C6 N1 C2 O2 -177.1(4) . . . . ?
C8 N1 C2 O2 3.9(6) . . . . ?
C6 N1 C2 N3 4.0(6) . . . . ?
C8 N1 C2 N3 -175.0(3) . . . . ?
C2 N3 C4 O4 175.6(4) . . . . ?
C2 N3 C4 C5 -4.4(6) . . . . ?
O4 C4 C5 C6 -174.5(4) . . . . ?
N3 C4 C5 C6 5.5(6) . . . . ?
C4 C5 C6 N1 -2.3(7) . . . . ?
C2 N1 C6 C5 -2.8(7) . . . . ?
C8 N1 C6 C5 176.2(4) . . . . ?
C6 N1 C8 C9 -99.4(5) . . . . ?
C2 N1 C8 C9 79.6(5) . . . . ?
N1 C8 C9 C10 -174.7(4) . . . . ?
C8 C9 C10 C11 172.0(4) . . . . ?
C9 C10 C11 C12 -169.5(4) . . . . ?
C10 C11 C12 C13 20.2(6) . . . . ?
C10 C11 C12 C16 -165.2(4) . . . . ?
C10 C11 C12 Fe1 -73.5(5) . . . . ?
C14' Fe1 C12 C13 160.9(6) . . . . ?
C15 Fe1 C12 C13 81.0(3) . . . . ?
C15' Fe1 C12 C13 -51.4(6) . . . . ?
C12' Fe1 C12 C13 -126.1(3) . . . . ?
C13' Fe1 C12 C13 -168.3(3) . . . . ?
C16 Fe1 C12 C13 118.4(4) . . . . ?
C14 Fe1 C12 C13 37.1(3) . . . . ?
C16' Fe1 C12 C13 -84.0(3) . . . . ?
C14' Fe1 C12 C16 42.5(7) . . . . ?
C15 Fe1 C12 C16 -37.4(3) . . . . ?
C15' Fe1 C12 C16 -169.8(5) . . . . ?
C12' Fe1 C12 C16 115.5(3) . . . . ?
C13' Fe1 C12 C16 73.3(4) . . . . ?
C14 Fe1 C12 C16 -81.3(3) . . . . ?
C16' Fe1 C12 C16 157.6(3) . . . . ?
C13 Fe1 C12 C16 -118.4(4) . . . . ?
C14' Fe1 C12 C11 -77.5(8) . . . . ?
C15 Fe1 C12 C11 -157.4(5) . . . . ?
C15' Fe1 C12 C11 70.2(7) . . . . ?
C12' Fe1 C12 C11 -4.5(5) . . . . ?
C13' Fe1 C12 C11 -46.7(5) . . . . ?
C16 Fe1 C12 C11 -120.0(5) . . . . ?
C14 Fe1 C12 C11 158.6(5) . . . . ?
C16' Fe1 C12 C11 37.5(5) . . . . ?
C13 Fe1 C12 C11 121.6(5) . . . . ?
C16 C12 C13 C14 1.4(5) . . . . ?
C11 C12 C13 C14 176.8(4) . . . . ?
Fe1 C12 C13 C14 -58.1(3) . . . . ?
C16 C12 C13 Fe1 59.5(3) . . . . ?
C11 C12 C13 Fe1 -125.1(4) . . . . ?
C14' Fe1 C13 C12 -165.5(5) . . . . ?
C15 Fe1 C13 C12 -82.4(3) . . . . ?
C15' Fe1 C13 C12 158.1(3) . . . . ?
C12' Fe1 C13 C12 73.5(4) . . . . ?
C13' Fe1 C13 C12 35.6(9) . . . . ?
C16 Fe1 C13 C12 -38.3(3) . . . . ?
C14 Fe1 C13 C12 -120.5(4) . . . . ?
C16' Fe1 C13 C12 115.4(3) . . . . ?
C14' Fe1 C13 C14 -44.9(7) . . . . ?
C15 Fe1 C13 C14 38.1(3) . . . . ?
C15' Fe1 C13 C14 -81.4(4) . . . . ?
C12' Fe1 C13 C14 -166.0(3) . . . . ?
C13' Fe1 C13 C14 156.2(7) . . . . ?
C16 Fe1 C13 C14 82.2(3) . . . . ?
C16' Fe1 C13 C14 -124.0(3) . . . . ?
C12 Fe1 C13 C14 120.5(4) . . . . ?
C12 C13 C14 C15 -1.1(5) . . . . ?
Fe1 C13 C14 C15 -59.5(3) . . . . ?
C12 C13 C14 Fe1 58.4(3) . . . . ?
C14' Fe1 C14 C15 -80.8(4) . . . . ?
C15' Fe1 C14 C15 -123.4(3) . . . . ?
C12' Fe1 C14 C15 162.7(7) . . . . ?
C13' Fe1 C14 C15 -46.5(6) . . . . ?
C16 Fe1 C14 C15 37.9(3) . . . . ?
C16' Fe1 C14 C15 -164.3(3) . . . . ?
C12 Fe1 C14 C15 81.8(3) . . . . ?
C13 Fe1 C14 C15 118.6(4) . . . . ?
C14' Fe1 C14 C13 160.6(3) . . . . ?
C15 Fe1 C14 C13 -118.6(4) . . . . ?
C15' Fe1 C14 C13 118.0(3) . . . . ?
C12' Fe1 C14 C13 44.1(9) . . . . ?
C13' Fe1 C14 C13 -165.1(4) . . . . ?
C16 Fe1 C14 C13 -80.7(3) . . . . ?
C16' Fe1 C14 C13 77.1(4) . . . . ?
C12 Fe1 C14 C13 -36.8(3) . . . . ?
C13 C14 C15 C16 0.4(5) . . . . ?
Fe1 C14 C15 C16 -59.7(3) . . . . ?
C13 C14 C15 Fe1 60.1(3) . . . . ?
C14' Fe1 C15 C16 -123.9(3) . . . . ?
C15' Fe1 C15 C16 -164.2(3) . . . . ?
C12' Fe1 C15 C16 -50.0(6) . . . . ?
C13' Fe1 C15 C16 -82.6(3) . . . . ?
C14 Fe1 C15 C16 119.0(4) . . . . ?
C16' Fe1 C15 C16 167.5(7) . . . . ?
C12 Fe1 C15 C16 37.4(3) . . . . ?
C13 Fe1 C15 C16 80.9(3) . . . . ?
C14' Fe1 C15 C14 117.1(3) . . . . ?
C15' Fe1 C15 C14 76.9(4) . . . . ?
C12' Fe1 C15 C14 -169.0(4) . . . . ?
C13' Fe1 C15 C14 158.5(3) . . . . ?
C16 Fe1 C15 C14 -119.0(4) . . . . ?
C16' Fe1 C15 C14 48.5(9) . . . . ?
C12 Fe1 C15 C14 -81.6(3) . . . . ?
C13 Fe1 C15 C14 -38.1(3) . . . . ?
C14 C15 C16 C12 0.5(5) . . . . ?
Fe1 C15 C16 C12 -59.3(3) . . . . ?
C14 C15 C16 Fe1 59.7(3) . . . . ?
C13 C12 C16 C15 -1.1(5) . . . . ?
C11 C12 C16 C15 -176.6(4) . . . . ?
Fe1 C12 C16 C15 58.9(3) . . . . ?
C13 C12 C16 Fe1 -60.0(3) . . . . ?
C11 C12 C16 Fe1 124.5(4) . . . . ?
C14' Fe1 C16 C15 75.0(4) . . . . ?
C15' Fe1 C16 C15 46.6(9) . . . . ?
C12' Fe1 C16 C15 157.4(3) . . . . ?
C13' Fe1 C16 C15 114.6(3) . . . . ?
C14 Fe1 C16 C15 -37.9(3) . . . . ?
C16' Fe1 C16 C15 -171.4(5) . . . . ?
C12 Fe1 C16 C15 -119.9(4) . . . . ?
C13 Fe1 C16 C15 -81.9(3) . . . . ?
C14' Fe1 C16 C12 -165.2(3) . . . . ?
C15 Fe1 C16 C12 119.9(4) . . . . ?
C15' Fe1 C16 C12 166.4(7) . . . . ?
C12' Fe1 C16 C12 -82.7(3) . . . . ?
C13' Fe1 C16 C12 -125.5(3) . . . . ?
C14 Fe1 C16 C12 82.0(3) . . . . ?
C16' Fe1 C16 C12 -51.5(6) . . . . ?
C13 Fe1 C16 C12 37.9(2) . . . . ?
C14' Fe1 C12' C16' -81.1(4) . . . . ?
C15 Fe1 C12' C16' -164.2(4) . . . . ?
C15' Fe1 C12' C16' -37.5(4) . . . . ?
C13' Fe1 C12' C16' -118.4(5) . . . . ?
C16 Fe1 C12' C16' 160.5(3) . . . . ?
C14 Fe1 C12' C16' 42.4(9) . . . . ?
C12 Fe1 C12' C16' 117.6(4) . . . . ?
C13 Fe1 C12' C16' 76.9(4) . . . . ?
C14' Fe1 C12' C13' 37.3(3) . . . . ?
C15 Fe1 C12' C13' -45.8(6) . . . . ?
C15' Fe1 C12' C13' 80.9(4) . . . . ?
C16 Fe1 C12' C13' -81.1(4) . . . . ?
C14 Fe1 C12' C13' 160.8(7) . . . . ?
C16' Fe1 C12' C13' 118.4(5) . . . . ?
C12 Fe1 C12' C13' -124.0(3) . . . . ?
C13 Fe1 C12' C13' -164.7(3) . . . . ?
C16' C12' C13' C14' 0.2(6) . . . . ?
Fe1 C12' C13' C14' -59.9(4) . . . . ?
C16' C12' C13' Fe1 60.1(3) . . . . ?
C15 Fe1 C13' C14' -82.2(4) . . . . ?
C15' Fe1 C13' C14' 37.4(4) . . . . ?
C12' Fe1 C13' C14' 118.5(5) . . . . ?
C16 Fe1 C13' C14' -124.8(4) . . . . ?
C14 Fe1 C13' C14' -49.6(7) . . . . ?
C16' Fe1 C13' C14' 80.8(4) . . . . ?
C12 Fe1 C13' C14' -165.6(3) . . . . ?
C13 Fe1 C13' C14' 166.8(7) . . . . ?
C14' Fe1 C13' C12' -118.5(5) . . . . ?
C15 Fe1 C13' C12' 159.2(3) . . . . ?
C15' Fe1 C13' C12' -81.1(4) . . . . ?
C16 Fe1 C13' C12' 116.7(4) . . . . ?
C14 Fe1 C13' C12' -168.1(5) . . . . ?
C16' Fe1 C13' C12' -37.8(3) . . . . ?
C12 Fe1 C13' C12' 75.9(4) . . . . ?
C13 Fe1 C13' C12' 48.3(9) . . . . ?
C12' C13' C14' C15' -0.1(6) . . . . ?
Fe1 C13' C14' C15' -59.6(4) . . . . ?
C12' C13' C14' Fe1 59.5(3) . . . . ?
C15 Fe1 C14' C13' 114.5(4) . . . . ?
C15' Fe1 C14' C13' -119.8(5) . . . . ?
C12' Fe1 C14' C13' -38.7(4) . . . . ?
C16 Fe1 C14' C13' 73.2(4) . . . . ?
C14 Fe1 C14' C13' 156.9(4) . . . . ?
C16' Fe1 C14' C13' -82.4(4) . . . . ?
C12 Fe1 C14' C13' 40.7(8) . . . . ?
C13 Fe1 C14' C13' -170.8(5) . . . . ?
C15 Fe1 C14' C15' -125.7(4) . . . . ?
C12' Fe1 C14' C15' 81.0(4) . . . . ?
C13' Fe1 C14' C15' 119.8(5) . . . . ?
C16 Fe1 C14' C15' -167.0(3) . . . . ?
C14 Fe1 C14' C15' -83.3(4) . . . . ?
C16' Fe1 C14' C15' 37.3(4) . . . . ?
C12 Fe1 C14' C15' 160.5(6) . . . . ?
C13 Fe1 C14' C15' -51.0(7) . . . . ?
C13' C14' C15' C16' -0.1(6) . . . . ?
Fe1 C14' C15' C16' -59.9(4) . . . . ?
C13' C14' C15' Fe1 59.8(4) . . . . ?
C14' Fe1 C15' C16' 119.3(5) . . . . ?
C15 Fe1 C15' C16' -167.7(4) . . . . ?
C12' Fe1 C15' C16' 37.7(4) . . . . ?
C13' Fe1 C15' C16' 82.5(4) . . . . ?
C16 Fe1 C15' C16' 156.5(7) . . . . ?
C14 Fe1 C15' C16' -125.5(4) . . . . ?
C12 Fe1 C15' C16' -45.8(7) . . . . ?
C13 Fe1 C15' C16' -82.5(4) . . . . ?
C15 Fe1 C15' C14' 73.0(4) . . . . ?
C12' Fe1 C15' C14' -81.7(4) . . . . ?
C13' Fe1 C15' C14' -36.8(3) . . . . ?
C16 Fe1 C15' C14' 37.2(9) . . . . ?
C14 Fe1 C15' C14' 115.2(4) . . . . ?
C16' Fe1 C15' C14' -119.3(5) . . . . ?
C12 Fe1 C15' C14' -165.1(4) . . . . ?
C13 Fe1 C15' C14' 158.1(3) . . . . ?
C14' C15' C16' C12' 0.2(6) . . . . ?
Fe1 C15' C16' C12' -59.3(4) . . . . ?
C14' C15' C16' Fe1 59.5(4) . . . . ?
C13' C12' C16' C15' -0.3(6) . . . . ?
Fe1 C12' C16' C15' 59.4(4) . . . . ?
C13' C12' C16' Fe1 -59.7(3) . . . . ?
C14' Fe1 C16' C15' -37.5(4) . . . . ?
C15 Fe1 C16' C15' 36.8(10) . . . . ?
C12' Fe1 C16' C15' -119.1(5) . . . . ?
C13' Fe1 C16' C15' -80.5(4) . . . . ?
C16 Fe1 C16' C15' -163.1(5) . . . . ?
C14 Fe1 C16' C15' 74.5(5) . . . . ?
C12 Fe1 C16' C15' 160.2(4) . . . . ?
C13 Fe1 C16' C15' 117.0(4) . . . . ?
C14' Fe1 C16' C12' 81.6(4) . . . . ?
C15 Fe1 C16' C12' 155.9(7) . . . . ?
C15' Fe1 C16' C12' 119.1(5) . . . . ?
C13' Fe1 C16' C12' 38.6(3) . . . . ?
C16 Fe1 C16' C12' -44.0(7) . . . . ?
C14 Fe1 C16' C12' -166.4(3) . . . . ?
C12 Fe1 C16' C12' -80.7(4) . . . . ?
C13 Fe1 C16' C12' -123.9(3) . . . . ?
