#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2203283.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_2203283
loop_
_publ_author_name
'\<St\<epni\<cka, Petr'
'C\'isa\<rov\'a, Ivana'
_publ_section_title
;
(S,S~p~)-2-[4-(1-Methylethyl)-4,5-dihydrooxazol-1-yl]ferrocenecarboxylic acid
;
_journal_issue                 3
_journal_name_full             'Acta Crystallographica, Section E'
_journal_page_first            m288
_journal_page_last             m290
_journal_volume                60
_journal_year                  2004
_chemical_formula_iupac        '[Fe (C5 H5) (C12 H14 N O3)]'
_chemical_formula_moiety       'C17 H19 Fe N O3'
_chemical_formula_sum          'C17 H19 Fe N O3'
_chemical_formula_weight       341.18
_chemical_name_systematic
;
(S,Sp)-2-[4-(1-methylethyl)-4,5-dihydrooxazol-1-yl]ferrocenecarboxylic acid
;
_symmetry_cell_setting         tetragonal
_symmetry_space_group_name_Hall 'P 4cw'
_symmetry_space_group_name_H-M 'P 43'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary   direct
_atom_sites_solution_secondary difmap
_audit_creation_method         SHELXL-97
_cell_angle_alpha              90.00
_cell_angle_beta               90.00
_cell_angle_gamma              90.00
_cell_formula_units_Z          4
_cell_length_a                 11.4599(2)
_cell_length_b                 11.4599(2)
_cell_length_c                 11.6864(2)
_cell_measurement_reflns_used  1852
_cell_measurement_temperature  150(2)
_cell_measurement_theta_max    27.48
_cell_measurement_theta_min    1.02
_cell_volume                   1534.77(5)
_computing_cell_refinement     'HKL SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection     'COLLECT (Nonius, 1997-2000)'
_computing_data_reduction
'HKL DENZO (Otwinowski & Minor, 1997) and SCALEPACK'
_computing_molecular_graphics  'PLATON (Spek, 2001)'
_computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution  'SIR97 (Altomare et al., 1994)'
_diffrn_ambient_temperature    150(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type 'Nonius KappaCCD'
_diffrn_measurement_method     '\w and \f scans to fill the Ewald sphere'
_diffrn_radiation_monochromator 'horizontally mounted graphite crystal'
_diffrn_radiation_source       'fine-focus sealed tube'
_diffrn_radiation_type         MoK\a
_diffrn_radiation_wavelength   0.71073
_diffrn_reflns_av_R_equivalents 0.0436
_diffrn_reflns_av_sigmaI/netI  0.0227
_diffrn_reflns_limit_h_max     14
_diffrn_reflns_limit_h_min     -14
_diffrn_reflns_limit_k_max     14
_diffrn_reflns_limit_k_min     -14
_diffrn_reflns_limit_l_max     15
_diffrn_reflns_limit_l_min     -14
_diffrn_reflns_number          27433
_diffrn_reflns_theta_full      27.48
_diffrn_reflns_theta_max       27.48
_diffrn_reflns_theta_min       3.06
_diffrn_standards_decay_%      ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time ?
_diffrn_standards_number       0
_exptl_absorpt_coefficient_mu  0.994
_exptl_absorpt_correction_T_max 0.757
_exptl_absorpt_correction_T_min 0.681
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details '(SORTAV; Blessing 1997)'
_exptl_crystal_colour          brown
_exptl_crystal_density_diffrn  1.477
_exptl_crystal_density_method  'not measured'
_exptl_crystal_description     prism
_exptl_crystal_F_000           712
_exptl_crystal_size_max        0.52
_exptl_crystal_size_mid        0.40
_exptl_crystal_size_min        0.28
_refine_diff_density_max       0.711
_refine_diff_density_min       -0.322
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack -0.020(17)
_refine_ls_extinction_coef     ?
_refine_ls_extinction_method   none
_refine_ls_goodness_of_fit_ref 1.044
_refine_ls_hydrogen_treatment  mixed
_refine_ls_matrix_type         full
_refine_ls_number_parameters   205
_refine_ls_number_reflns       3497
_refine_ls_number_restraints   1
_refine_ls_restrained_S_all    1.044
_refine_ls_R_factor_all        0.0369
_refine_ls_R_factor_gt         0.0339
_refine_ls_shift/su_max        0.001
_refine_ls_shift/su_mean       0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.048P)^2^+0.8632P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme    calc
_refine_ls_wR_factor_gt        0.0845
_refine_ls_wR_factor_ref       0.0874
_reflns_number_gt              3323
_reflns_number_total           3497
_reflns_threshold_expression   I>2\s(I)
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x, z+3/4'
'y, -x, z+1/4'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Fe 0.27611(3) 0.78048(3) 0.46928(3) 0.02614(10) Uani d . 1 . . Fe
N 0.3220(2) 0.8863(2) 0.15844(19) 0.0327(5) Uani d . 1 . . N
O1 0.56936(17) 0.9282(2) 0.4460(2) 0.0440(5) Uani d . 1 . . O
O2 0.51445(17) 0.91199(19) 0.26653(19) 0.0378(4) Uani d . 1 . . O
O3 0.13067(16) 0.86941(16) 0.19636(16) 0.0322(4) Uani d . 1 . . O
C1 0.3664(2) 0.9224(2) 0.4157(2) 0.0293(5) Uani d . 1 . . C
C2 0.2577(2) 0.9102(2) 0.3544(2) 0.0267(5) Uani d . 1 . . C
C3 0.1646(2) 0.9157(2) 0.4355(3) 0.0329(6) Uani d . 1 . . C
H3 0.0854 0.9105 0.4191 0.039 Uiso calc R 1 . . H
C4 0.2151(3) 0.9306(3) 0.5463(3) 0.0374(6) Uani d . 1 . . C
H4 0.1742 0.9364 0.6147 0.045 Uiso calc R 1 . . H
C5 0.3380(3) 0.9350(3) 0.5344(3) 0.0369(6) Uani d . 1 . . C
H5 0.3913 0.9444 0.5937 0.044 Uiso calc R 1 . . H
C6 0.3815(2) 0.6389(2) 0.4473(3) 0.0371(7) Uani d . 1 . . C
H6 0.4580 0.6403 0.4207 0.045 Uiso calc R 1 . . H
C7 0.2805(3) 0.6282(2) 0.3784(3) 0.0340(6) Uani d . 1 . . C
H7 0.2788 0.6214 0.2992 0.041 Uiso calc R 1 . . H
C8 0.1818(2) 0.6297(2) 0.4525(3) 0.0364(6) Uani d . 1 . . C
H8 0.1041 0.6238 0.4301 0.044 Uiso calc R 1 . . H
C9 0.2228(2) 0.6419(3) 0.5663(3) 0.0378(6) Uani d . 1 . . C
H9 0.1768 0.6458 0.6318 0.045 Uiso calc R 1 . . H
C10 0.3470(2) 0.6472(3) 0.5628(3) 0.0368(6) Uani d . 1 . . C
H10 0.3964 0.6547 0.6254 0.044 Uiso calc R 1 . . H
C11 0.4911(2) 0.9207(2) 0.3766(2) 0.0309(5) Uani d . 1 . . C
C12 0.2410(2) 0.88777(19) 0.2324(2) 0.0271(5) Uani d . 1 . . C
C13 0.2686(3) 0.8672(3) 0.0449(3) 0.0387(6) Uani d . 1 . . C
H13 0.2678 0.9428 0.0057 0.046 Uiso calc R 1 . . H
C14 0.1415(3) 0.8375(3) 0.0747(2) 0.0369(6) Uani d . 1 . . C
H14A 0.0878 0.8825 0.0280 0.044 Uiso calc R 1 . . H
H14B 0.1261 0.7551 0.0634 0.044 Uiso calc R 1 . . H
C15 0.3415(3) 0.7844(3) -0.0284(4) 0.0561(8) Uani d . 1 . . C
H15 0.4165 0.8218 -0.0449 0.067 Uiso calc R 1 . . H
C16 0.3641(4) 0.6706(4) 0.0296(4) 0.0666(11) Uani d . 1 . . C
H16A 0.2913 0.6321 0.0446 0.100 Uiso calc R 1 . . H
H16B 0.4042 0.6843 0.1005 0.100 Uiso calc R 1 . . H
H16C 0.4115 0.6224 -0.0189 0.100 Uiso calc R 1 . . H
C17 0.2788(6) 0.7613(7) -0.1415(5) 0.116(3) Uani d . 1 . . C
H17A 0.3312 0.7232 -0.1936 0.174 Uiso calc R 1 . . H
H17B 0.2535 0.8340 -0.1740 0.174 Uiso calc R 1 . . H
H17C 0.2124 0.7122 -0.1281 0.174 Uiso calc R 1 . . H
H90 0.450(5) 0.905(5) 0.211(6) 0.107(18) Uiso d . 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Fe 0.02504(17) 0.02835(18) 0.02503(16) -0.00284(14) -0.00033(15) -0.00254(15)
N 0.0330(11) 0.0366(12) 0.0285(12) 0.0015(9) -0.0041(9) -0.0003(9)
O1 0.0311(10) 0.0543(12) 0.0466(13) -0.0079(9) -0.0107(9) 0.0023(10)
O2 0.0277(9) 0.0472(11) 0.0385(10) 0.0040(8) 0.0017(8) 0.0037(9)
O3 0.0307(9) 0.0336(9) 0.0321(10) -0.0042(7) -0.0071(7) 0.0012(8)
C1 0.0296(12) 0.0258(12) 0.0324(13) -0.0046(10) -0.0019(10) -0.0040(10)
C2 0.0259(12) 0.0236(11) 0.0307(13) 0.0003(9) -0.0010(10) -0.0017(10)
C3 0.0279(12) 0.0302(12) 0.0406(15) 0.0018(10) 0.0029(10) -0.0073(10)
C4 0.0383(15) 0.0393(15) 0.0347(14) 0.0004(11) 0.0045(12) -0.0123(12)
C5 0.0413(15) 0.0357(14) 0.0337(14) -0.0041(12) -0.0036(12) -0.0105(11)
C6 0.0305(13) 0.0301(12) 0.0508(19) 0.0008(10) 0.0051(12) -0.0011(12)
C7 0.0417(15) 0.0228(12) 0.0376(15) -0.0016(11) -0.0021(12) -0.0070(11)
C8 0.0284(12) 0.0305(12) 0.0502(18) -0.0078(10) -0.0099(12) 0.0056(12)
C9 0.0330(14) 0.0418(15) 0.0386(16) -0.0040(11) 0.0001(12) 0.0113(13)
C10 0.0292(13) 0.0412(15) 0.0399(16) 0.0002(11) -0.0082(12) 0.0106(12)
C11 0.0279(12) 0.0246(12) 0.0403(15) -0.0030(9) -0.0025(11) 0.0023(10)
C12 0.0295(11) 0.0201(10) 0.0318(13) 0.0000(8) -0.0010(10) 0.0017(10)
C13 0.0435(15) 0.0457(16) 0.0269(13) 0.0049(12) -0.0088(12) -0.0010(12)
C14 0.0451(16) 0.0380(14) 0.0277(14) -0.0084(12) -0.0089(12) 0.0003(11)
C15 0.062(2) 0.064(2) 0.0431(17) 0.0021(17) -0.004(2) -0.0102(17)
C16 0.077(3) 0.054(2) 0.070(3) -0.0010(19) 0.004(2) -0.0123(19)
C17 0.118(5) 0.184(7) 0.047(3) 0.056(5) -0.028(3) -0.055(4)
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 Fe C1 . . 41.87(10) no
C2 Fe C6 . . 124.42(12) no
C1 Fe C6 . . 107.27(11) no
C2 Fe C7 . . 106.64(11) no
C1 Fe C7 . . 120.81(11) no
C6 Fe C7 . . 40.58(12) no
C2 Fe C9 . . 155.72(11) no
C1 Fe C9 . . 161.28(11) no
C6 Fe C9 . . 68.23(12) no
C7 Fe C9 . . 68.43(12) no
C2 Fe C10 . . 161.54(11) no
C1 Fe C10 . . 124.16(11) no
C6 Fe C10 . . 40.37(13) no
C7 Fe C10 . . 68.29(13) no
C9 Fe C10 . . 40.77(11) no
C2 Fe C3 . . 41.17(11) no
C1 Fe C3 . . 69.61(11) no
C6 Fe C3 . . 161.42(12) no
C7 Fe C3 . . 124.17(12) no
C9 Fe C3 . . 120.56(12) no
C10 Fe C3 . . 156.34(12) no
C2 Fe C8 . . 120.23(11) no
C1 Fe C8 . . 156.50(12) no
C6 Fe C8 . . 68.26(11) no
C7 Fe C8 . . 40.76(12) no
C9 Fe C8 . . 40.55(12) no
C10 Fe C8 . . 68.33(11) no
C3 Fe C8 . . 106.89(11) no
C2 Fe C5 . . 69.34(11) no
C1 Fe C5 . . 41.10(11) no
C6 Fe C5 . . 121.86(12) no
C7 Fe C5 . . 156.99(12) no
C9 Fe C5 . . 124.54(13) no
C10 Fe C5 . . 107.97(13) no
C3 Fe C5 . . 68.56(12) no
C8 Fe C5 . . 160.97(13) no
C2 Fe C4 . . 68.89(12) no
C1 Fe C4 . . 68.82(12) no
C6 Fe C4 . . 156.78(12) no
C7 Fe C4 . . 161.25(11) no
C9 Fe C4 . . 107.72(13) no
C10 Fe C4 . . 121.61(14) no
C3 Fe C4 . . 40.66(12) no
C8 Fe C4 . . 124.50(12) no
C5 Fe C4 . . 40.23(12) no
C12 N C13 . . 108.1(2) yes
C11 O2 H90 . . 120(4) no
C12 O3 C14 . . 105.1(2) yes
C5 C1 C2 . . 107.1(2) no
C5 C1 C11 . . 120.8(2) no
C2 C1 C11 . . 132.0(2) no
C5 C1 Fe . . 70.44(17) no
C2 C1 Fe . . 68.59(14) no
C11 C1 Fe . . 124.74(18) no
C3 C2 C1 . . 108.1(2) no
C3 C2 C12 . . 123.9(2) no
C1 C2 C12 . . 127.9(2) no
C3 C2 Fe . . 70.63(16) no
C1 C2 Fe . . 69.54(15) no
C12 C2 Fe . . 122.30(17) no
C4 C3 C2 . . 107.7(2) no
C4 C3 Fe . . 70.29(16) no
C2 C3 Fe . . 68.20(15) no
C4 C3 H3 . . 126.1 no
C2 C3 H3 . . 126.1 no
Fe C3 H3 . . 126.9 no
C5 C4 C3 . . 108.6(3) no
C5 C4 Fe . . 69.51(16) no
C3 C4 Fe . . 69.05(16) no
C5 C4 H4 . . 125.7 no
C3 C4 H4 . . 125.7 no
Fe C4 H4 . . 127.3 no
C4 C5 C1 . . 108.5(3) no
C4 C5 Fe . . 70.25(16) no
C1 C5 Fe . . 68.46(16) no
C4 C5 H5 . . 125.8 no
C1 C5 H5 . . 125.8 no
Fe C5 H5 . . 127.1 no
C10 C6 C7 . . 108.7(3) no
C10 C6 Fe . . 70.09(16) no
C7 C6 Fe . . 69.88(15) no
C10 C6 H6 . . 125.7 no
C7 C6 H6 . . 125.7 no
Fe C6 H6 . . 125.9 no
C6 C7 C8 . . 107.7(3) no
C6 C7 Fe . . 69.54(15) no
C8 C7 Fe . . 69.78(15) no
C6 C7 H7 . . 126.2 no
C8 C7 H7 . . 126.2 no
Fe C7 H7 . . 126.1 no
C9 C8 C7 . . 107.9(2) no
C9 C8 Fe . . 69.62(16) no
C7 C8 Fe . . 69.45(14) no
C9 C8 H8 . . 126.0 no
C7 C8 H8 . . 126.0 no
Fe C8 H8 . . 126.5 no
C8 C9 C10 . . 107.9(3) no
C8 C9 Fe . . 69.83(16) no
C10 C9 Fe . . 69.66(16) no
C8 C9 H9 . . 126.0 no
C10 C9 H9 . . 126.0 no
Fe C9 H9 . . 126.1 no
C6 C10 C9 . . 107.8(3) no
C6 C10 Fe . . 69.54(16) no
C9 C10 Fe . . 69.57(16) no
C6 C10 H10 . . 126.1 no
C9 C10 H10 . . 126.1 no
Fe C10 H10 . . 126.4 no
O1 C11 O2 . . 120.6(3) yes
O1 C11 C1 . . 120.0(3) no
O2 C11 C1 . . 119.5(2) no
N C12 O3 . . 118.1(2) yes
N C12 C2 . . 124.8(2) no
O3 C12 C2 . . 117.0(2) no
N C13 C15 . . 111.7(3) yes
N C13 C14 . . 102.9(2) yes
C15 C13 C14 . . 120.6(3) yes
N C13 H13 . . 107.0 no
C15 C13 H13 . . 107.0 no
C14 C13 H13 . . 107.0 no
O3 C14 C13 . . 104.1(2) no
O3 C14 H14A . . 110.9 no
C13 C14 H14A . . 110.9 no
O3 C14 H14B . . 110.9 no
C13 C14 H14B . . 110.9 no
H14A C14 H14B . . 109.0 no
C16 C15 C13 . . 112.5(4) yes
C16 C15 C17 . . 108.9(4) yes
C13 C15 C17 . . 109.6(3) yes
C16 C15 H15 . . 108.6 no
C13 C15 H15 . . 108.6 no
C17 C15 H15 . . 108.6 no
C15 C16 H16A . . 109.5 no
C15 C16 H16B . . 109.5 no
H16A C16 H16B . . 109.5 no
C15 C16 H16C . . 109.5 no
H16A C16 H16C . . 109.5 no
H16B C16 H16C . . 109.5 no
C15 C17 H17A . . 109.5 no
C15 C17 H17B . . 109.5 no
H17A C17 H17B . . 109.5 no
C15 C17 H17C . . 109.5 no
H17A C17 H17C . . 109.5 no
H17B C17 H17C . . 109.5 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe C2 . 2.014(3) no
Fe C1 . 2.027(3) no
Fe C6 . 2.039(3) no
Fe C7 . 2.043(3) no
Fe C9 . 2.045(3) no
Fe C10 . 2.046(3) no
Fe C3 . 2.047(3) no
Fe C8 . 2.047(3) no
Fe C5 . 2.053(3) no
Fe C4 . 2.063(3) no
N C12 . 1.269(3) yes
N C13 . 1.477(4) yes
O1 C11 . 1.213(3) yes
O2 C11 . 1.317(4) yes
O2 H90 . 0.98(7) no
O3 C12 . 1.349(3) yes
O3 C14 . 1.473(3) yes
C1 C5 . 1.433(4) no
C1 C2 . 1.444(4) no
C1 C11 . 1.500(4) yes
C2 C3 . 1.428(4) no
C2 C12 . 1.461(4) yes
C3 C4 . 1.428(4) no
C3 H3 . 0.9300 no
C4 C5 . 1.416(4) no
C4 H4 . 0.9300 no
C5 H5 . 0.9300 no
C6 C10 . 1.409(5) no
C6 C7 . 1.415(4) no
C6 H6 . 0.9300 no
C7 C8 . 1.425(4) no
C7 H7 . 0.9300 no
C8 C9 . 1.418(4) no
C8 H8 . 0.9300 no
C9 C10 . 1.425(4) no
C9 H9 . 0.9300 no
C10 H10 . 0.9300 no
C13 C15 . 1.527(5) yes
C13 C14 . 1.536(4) yes
C13 H13 . 0.9800 no
C14 H14A . 0.9700 no
C14 H14B . 0.9700 no
C15 C16 . 1.493(6) yes
C15 C17 . 1.528(6) yes
C15 H15 . 0.9800 no
C16 H16A . 0.9600 no
C16 H16B . 0.9600 no
C16 H16C . 0.9600 no
C17 H17A . 0.9600 no
C17 H17B . 0.9600 no
C17 H17C . 0.9600 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O2 H90 N . 0.98(7) 1.61(6) 2.558(3) 161(6)
C3 H3 O3 4_465 0.93 2.54 3.427(3) 160
C8 H8 N 4_465 0.93 2.58 3.470(3) 159
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C2 Fe C1 C5 . . . . 118.3(2) no
C6 Fe C1 C5 . . . . -118.98(18) no
C7 Fe C1 C5 . . . . -161.20(17) no
C9 Fe C1 C5 . . . . -46.0(4) no
C10 Fe C1 C5 . . . . -77.8(2) no
C3 Fe C1 C5 . . . . 80.38(18) no
C8 Fe C1 C5 . . . . 166.0(2) no
C4 Fe C1 C5 . . . . 36.75(18) no
C6 Fe C1 C2 . . . . 122.68(16) no
C7 Fe C1 C2 . . . . 80.46(18) no
C9 Fe C1 C2 . . . . -164.3(3) no
C10 Fe C1 C2 . . . . 163.81(16) no
C3 Fe C1 C2 . . . . -37.96(15) no
C8 Fe C1 C2 . . . . 47.6(3) no
C5 Fe C1 C2 . . . . -118.3(2) no
C4 Fe C1 C2 . . . . -81.58(17) no
C2 Fe C1 C11 . . . . -127.1(3) no
C6 Fe C1 C11 . . . . -4.4(3) no
C7 Fe C1 C11 . . . . -46.7(3) no
C9 Fe C1 C11 . . . . 68.6(5) no
C10 Fe C1 C11 . . . . 36.7(3) no
C3 Fe C1 C11 . . . . -165.1(3) no
C8 Fe C1 C11 . . . . -79.5(4) no
C5 Fe C1 C11 . . . . 114.5(3) no
C4 Fe C1 C11 . . . . 151.3(3) no
C5 C1 C2 C3 . . . . 0.2(3) no
C11 C1 C2 C3 . . . . 178.5(3) no
Fe C1 C2 C3 . . . . 60.37(18) no
C5 C1 C2 C12 . . . . -175.8(2) no
C11 C1 C2 C12 . . . . 2.5(4) yes
Fe C1 C2 C12 . . . . -115.6(3) no
C5 C1 C2 Fe . . . . -60.2(2) no
C11 C1 C2 Fe . . . . 118.1(3) no
C1 Fe C2 C3 . . . . -118.9(2) no
C6 Fe C2 C3 . . . . 164.15(16) no
C7 Fe C2 C3 . . . . 123.27(16) no
C9 Fe C2 C3 . . . . 49.0(3) no
C10 Fe C2 C3 . . . . -165.6(3) no
C8 Fe C2 C3 . . . . 81.07(19) no
C5 Fe C2 C3 . . . . -80.67(17) no
C4 Fe C2 C3 . . . . -37.47(16) no
C6 Fe C2 C1 . . . . -76.99(18) no
C7 Fe C2 C1 . . . . -117.86(16) no
C9 Fe C2 C1 . . . . 167.8(3) no
C10 Fe C2 C1 . . . . -46.7(4) no
C3 Fe C2 C1 . . . . 118.9(2) no
C8 Fe C2 C1 . . . . -160.07(15) no
C5 Fe C2 C1 . . . . 38.20(16) no
C4 Fe C2 C1 . . . . 81.40(17) no
C1 Fe C2 C12 . . . . 122.6(3) no
C6 Fe C2 C12 . . . . 45.7(3) no
C7 Fe C2 C12 . . . . 4.8(2) no
C9 Fe C2 C12 . . . . -69.5(4) no
C10 Fe C2 C12 . . . . 75.9(4) no
C3 Fe C2 C12 . . . . -118.5(3) no
C8 Fe C2 C12 . . . . -37.4(3) no
C5 Fe C2 C12 . . . . 160.8(2) no
C4 Fe C2 C12 . . . . -156.0(2) no
C1 C2 C3 C4 . . . . -0.3(3) no
C12 C2 C3 C4 . . . . 175.9(2) no
Fe C2 C3 C4 . . . . 59.4(2) no
C1 C2 C3 Fe . . . . -59.68(18) no
C12 C2 C3 Fe . . . . 116.5(2) no
C2 Fe C3 C4 . . . . -119.4(2) no
C1 Fe C3 C4 . . . . -80.86(18) no
C6 Fe C3 C4 . . . . -164.5(3) no
C7 Fe C3 C4 . . . . 165.06(17) no
C9 Fe C3 C4 . . . . 81.7(2) no
C10 Fe C3 C4 . . . . 49.3(3) no
C8 Fe C3 C4 . . . . 123.70(18) no
C5 Fe C3 C4 . . . . -36.72(17) no
C1 Fe C3 C2 . . . . 38.58(15) no
C6 Fe C3 C2 . . . . -45.0(4) no
C7 Fe C3 C2 . . . . -75.51(19) no
C9 Fe C3 C2 . . . . -158.89(16) no
C10 Fe C3 C2 . . . . 168.7(3) no
C8 Fe C3 C2 . . . . -116.87(17) no
C5 Fe C3 C2 . . . . 82.71(17) no
C4 Fe C3 C2 . . . . 119.4(2) no
C2 C3 C4 C5 . . . . 0.3(3) no
Fe C3 C4 C5 . . . . 58.4(2) no
C2 C3 C4 Fe . . . . -58.09(18) no
C2 Fe C4 C5 . . . . -82.6(2) no
C1 Fe C4 C5 . . . . -37.52(18) no
C6 Fe C4 C5 . . . . 47.0(4) no
C7 Fe C4 C5 . . . . -162.1(3) no
C9 Fe C4 C5 . . . . 122.95(19) no
C10 Fe C4 C5 . . . . 80.4(2) no
C3 Fe C4 C5 . . . . -120.5(3) no
C8 Fe C4 C5 . . . . 164.51(18) no
C2 Fe C4 C3 . . . . 37.92(16) no
C1 Fe C4 C3 . . . . 82.97(18) no
C6 Fe C4 C3 . . . . 167.5(3) no
C7 Fe C4 C3 . . . . -41.6(5) no
C9 Fe C4 C3 . . . . -116.55(18) no
C10 Fe C4 C3 . . . . -159.08(16) no
C8 Fe C4 C3 . . . . -75.0(2) no
C5 Fe C4 C3 . . . . 120.5(3) no
C3 C4 C5 C1 . . . . -0.2(3) no
Fe C4 C5 C1 . . . . 57.9(2) no
C3 C4 C5 Fe . . . . -58.1(2) no
C2 C1 C5 C4 . . . . 0.0(3) no
C11 C1 C5 C4 . . . . -178.5(2) no
Fe C1 C5 C4 . . . . -59.0(2) no
C2 C1 C5 Fe . . . . 59.03(18) no
C11 C1 C5 Fe . . . . -119.5(2) no
C2 Fe C5 C4 . . . . 81.4(2) no
C1 Fe C5 C4 . . . . 120.3(3) no
C6 Fe C5 C4 . . . . -160.15(18) no
C7 Fe C5 C4 . . . . 165.3(3) no
C9 Fe C5 C4 . . . . -76.0(2) no
C10 Fe C5 C4 . . . . -118.0(2) no
C3 Fe C5 C4 . . . . 37.10(19) no
C8 Fe C5 C4 . . . . -42.5(4) no
C2 Fe C5 C1 . . . . -38.89(16) no
C6 Fe C5 C1 . . . . 79.6(2) no
C7 Fe C5 C1 . . . . 45.1(4) no
C9 Fe C5 C1 . . . . 163.72(16) no
C10 Fe C5 C1 . . . . 121.74(18) no
C3 Fe C5 C1 . . . . -83.15(18) no
C8 Fe C5 C1 . . . . -162.7(3) no
C4 Fe C5 C1 . . . . -120.3(3) no
C2 Fe C6 C10 . . . . 165.75(16) no
C1 Fe C6 C10 . . . . 122.82(17) no
C7 Fe C6 C10 . . . . -119.7(2) no
C9 Fe C6 C10 . . . . -37.88(17) no
C3 Fe C6 C10 . . . . -159.9(3) no
C8 Fe C6 C10 . . . . -81.69(18) no
C5 Fe C6 C10 . . . . 80.2(2) no
C4 Fe C6 C10 . . . . 46.4(4) no
C2 Fe C6 C7 . . . . -74.6(2) no
C1 Fe C6 C7 . . . . -117.48(17) no
C9 Fe C6 C7 . . . . 81.82(18) no
C10 Fe C6 C7 . . . . 119.7(2) no
C3 Fe C6 C7 . . . . -40.2(4) no
C8 Fe C6 C7 . . . . 38.01(18) no
C5 Fe C6 C7 . . . . -160.10(17) no
C4 Fe C6 C7 . . . . 166.1(3) no
C10 C6 C7 C8 . . . . -0.1(3) no
Fe C6 C7 C8 . . . . -59.62(18) no
C10 C6 C7 Fe . . . . 59.6(2) no
C2 Fe C7 C6 . . . . 123.91(18) no
C1 Fe C7 C6 . . . . 80.5(2) no
C9 Fe C7 C6 . . . . -81.29(18) no
C10 Fe C7 C6 . . . . -37.27(18) no
C3 Fe C7 C6 . . . . 165.61(17) no
C8 Fe C7 C6 . . . . -118.8(2) no
C5 Fe C7 C6 . . . . 47.7(4) no
C4 Fe C7 C6 . . . . -162.9(4) no
C2 Fe C7 C8 . . . . -117.26(17) no
C1 Fe C7 C8 . . . . -160.65(16) no
C6 Fe C7 C8 . . . . 118.8(2) no
C9 Fe C7 C8 . . . . 37.55(17) no
C10 Fe C7 C8 . . . . 81.56(18) no
C3 Fe C7 C8 . . . . -75.6(2) no
C5 Fe C7 C8 . . . . 166.5(3) no
C4 Fe C7 C8 . . . . -44.0(5) no
C6 C7 C8 C9 . . . . 0.3(3) no
Fe C7 C8 C9 . . . . -59.20(19) no
C6 C7 C8 Fe . . . . 59.47(18) no
C2 Fe C8 C9 . . . . -160.35(17) no
C1 Fe C8 C9 . . . . 164.9(2) no
C6 Fe C8 C9 . . . . 81.49(19) no
C7 Fe C8 C9 . . . . 119.3(2) no
C10 Fe C8 C9 . . . . 37.88(18) no
C3 Fe C8 C9 . . . . -117.53(18) no
C5 Fe C8 C9 . . . . -44.4(4) no
C4 Fe C8 C9 . . . . -76.4(2) no
C2 Fe C8 C7 . . . . 80.32(19) no
C1 Fe C8 C7 . . . . 45.5(3) no
C6 Fe C8 C7 . . . . -37.84(18) no
C9 Fe C8 C7 . . . . -119.3(2) no
C10 Fe C8 C7 . . . . -81.45(19) no
C3 Fe C8 C7 . . . . 123.14(18) no
C5 Fe C8 C7 . . . . -163.8(3) no
C4 Fe C8 C7 . . . . 164.27(18) no
C7 C8 C9 C10 . . . . -0.4(3) no
Fe C8 C9 C10 . . . . -59.5(2) no
C7 C8 C9 Fe . . . . 59.09(18) no
C2 Fe C9 C8 . . . . 44.9(4) no
C1 Fe C9 C8 . . . . -161.1(3) no
C6 Fe C9 C8 . . . . -81.56(19) no
C7 Fe C9 C8 . . . . -37.74(18) no
C10 Fe C9 C8 . . . . -119.1(3) no
C3 Fe C9 C8 . . . . 80.2(2) no
C5 Fe C9 C8 . . . . 163.91(17) no
C4 Fe C9 C8 . . . . 122.76(18) no
C2 Fe C9 C10 . . . . 164.0(3) no
C1 Fe C9 C10 . . . . -42.0(5) no
C6 Fe C9 C10 . . . . 37.52(19) no
C7 Fe C9 C10 . . . . 81.3(2) no
C3 Fe C9 C10 . . . . -160.76(18) no
C8 Fe C9 C10 . . . . 119.1(3) no
C5 Fe C9 C10 . . . . -77.0(2) no
C4 Fe C9 C10 . . . . -118.2(2) no
C7 C6 C10 C9 . . . . -0.2(3) no
Fe C6 C10 C9 . . . . 59.3(2) no
C7 C6 C10 Fe . . . . -59.43(19) no
C8 C9 C10 C6 . . . . 0.3(3) no
Fe C9 C10 C6 . . . . -59.2(2) no
C8 C9 C10 Fe . . . . 59.6(2) no
C2 Fe C10 C6 . . . . -39.9(4) no
C1 Fe C10 C6 . . . . -75.9(2) no
C7 Fe C10 C6 . . . . 37.46(17) no
C9 Fe C10 C6 . . . . 119.2(3) no
C3 Fe C10 C6 . . . . 164.2(2) no
C8 Fe C10 C6 . . . . 81.48(19) no
C5 Fe C10 C6 . . . . -118.37(18) no
C4 Fe C10 C6 . . . . -160.41(17) no
C2 Fe C10 C9 . . . . -159.1(3) no
C1 Fe C10 C9 . . . . 164.96(18) no
C6 Fe C10 C9 . . . . -119.2(3) no
C7 Fe C10 C9 . . . . -81.71(19) no
C3 Fe C10 C9 . . . . 45.0(4) no
C8 Fe C10 C9 . . . . -37.68(19) no
C5 Fe C10 C9 . . . . 122.5(2) no
C4 Fe C10 C9 . . . . 80.4(2) no
C5 C1 C11 O1 . . . . 1.1(4) no
C2 C1 C11 O1 . . . . -177.0(3) no
Fe C1 C11 O1 . . . . -85.4(3) no
C5 C1 C11 O2 . . . . -178.3(3) no
C2 C1 C11 O2 . . . . 3.6(4) no
Fe C1 C11 O2 . . . . 95.2(3) no
C13 N C12 O3 . . . . 1.9(3) no
C13 N C12 C2 . . . . -176.9(2) no
C14 O3 C12 N . . . . 6.8(3) no
C14 O3 C12 C2 . . . . -174.3(2) no
C3 C2 C12 N . . . . 177.6(3) no
C1 C2 C12 N . . . . -7.0(4) no
Fe C2 C12 N . . . . -95.1(3) no
C3 C2 C12 O3 . . . . -1.2(3) no
C1 C2 C12 O3 . . . . 174.2(2) no
Fe C2 C12 O3 . . . . 86.1(2) no
C12 N C13 C15 . . . . -140.0(3) no
C12 N C13 C14 . . . . -9.3(3) no
C12 O3 C14 C13 . . . . -11.8(3) no
N C13 C14 O3 . . . . 12.6(3) no
C15 C13 C14 O3 . . . . 137.7(3) no
N C13 C15 C16 . . . . 55.0(4) no
C14 C13 C15 C16 . . . . -65.8(4) no
N C13 C15 C17 . . . . 176.3(4) no
C14 C13 C15 C17 . . . . 55.5(5) no