#------------------------------------------------------------------------------
#$Date: 2016-03-25 08:49:35 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179709 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/12/7001242.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_7001242
loop_
_publ_author_name
'Niemeyer, Jochen'
'Kehr, Gerald'
'Fröhlich, Roland'
'Erker, Gerhard'
_publ_section_title
;
 Selective synthesis of the 2-hydroxyferrocene-aldimine
 enantiomers---extended planar chiral analogues of the
 “flat” salicylaldimine ligand family
;
_journal_issue                   19
_journal_name_full               'Dalton Transactions'
_journal_page_first              3716
_journal_page_last               3730
_journal_paper_doi               10.1039/b822735g
_journal_year                    2009
_chemical_absolute_configuration ad
_chemical_formula_sum            'C19 H28 Fe O3 Si'
_chemical_formula_weight         388.35
_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                102.777(1)
_cell_angle_beta                 104.675(1)
_cell_angle_gamma                91.046(1)
_cell_formula_units_Z            2
_cell_length_a                   9.4036(2)
_cell_length_b                   10.1503(2)
_cell_length_c                   11.0179(3)
_cell_measurement_reflns_used    1841
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      0.41
_cell_volume                     989.07(4)
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SCHAKAL (Keller, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode Nonius FR591'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_av_sigmaI/netI    0.0454
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9259
_diffrn_reflns_theta_full        28.25
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    0.836
_exptl_absorpt_correction_T_max  0.8506
_exptl_absorpt_correction_T_min  0.8183
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             412
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.724
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.059
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.004(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     441
_refine_ls_number_reflns         6913
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0390
_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)+(0.0500P)²+0.4365P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0919
_refine_ls_wR_factor_ref         0.0979
_reflns_number_gt                6087
_reflns_number_total             6913
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b822735g.txt
_cod_data_source_block           erk4247
_cod_original_sg_symbol_H-M      P1
_cod_database_code               7001242
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
Fe1A Fe 0.47712(5) 0.53740(4) 0.16327(4) 0.03119(13) Uani 1 1 d . . .
Si1A Si 0.83819(12) 0.49933(11) 0.13295(11) 0.0365(3) Uani 1 1 d . . .
C1A C 0.4649(6) 0.7419(4) 0.1970(5) 0.0533(12) Uani 1 1 d . . .
H1A H 0.4838 0.7983 0.1448 0.064 Uiso 1 1 calc R . .
C2A C 0.3279(6) 0.6777(5) 0.1867(5) 0.0607(14) Uani 1 1 d . . .
H2A H 0.2390 0.6828 0.1260 0.073 Uiso 1 1 calc R . .
C3A C 0.3468(6) 0.6036(5) 0.2834(5) 0.0547(13) Uani 1 1 d . . .
H3A H 0.2727 0.5511 0.2987 0.066 Uiso 1 1 calc R . .
C4A C 0.4976(6) 0.6227(4) 0.3533(4) 0.0504(12) Uani 1 1 d . . .
H4A H 0.5415 0.5853 0.4233 0.060 Uiso 1 1 calc R . .
C5A C 0.5695(5) 0.7076(4) 0.2992(5) 0.0478(11) Uani 1 1 d . . .
H5A H 0.6704 0.7366 0.3265 0.057 Uiso 1 1 calc R . .
C10A C 0.5636(4) 0.3540(3) 0.1469(4) 0.0305(8) Uani 1 1 d . . .
C11A C 0.6394(4) 0.4396(3) 0.0917(4) 0.0324(8) Uani 1 1 d . . .
C12A C 0.5259(5) 0.4743(4) -0.0087(4) 0.0385(10) Uani 1 1 d . . .
H12A H 0.5413 0.5300 -0.0627 0.046 Uiso 1 1 calc R . .
C13A C 0.3882(5) 0.4125(4) -0.0139(4) 0.0418(9) Uani 1 1 d . . .
H13A H 0.2973 0.4195 -0.0713 0.050 Uiso 1 1 calc R . .
C14A C 0.4119(4) 0.3377(4) 0.0831(4) 0.0378(9) Uani 1 1 d . . .
H14A H 0.3393 0.2863 0.1016 0.045 Uiso 1 1 calc R . .
C15A C 0.6365(4) 0.2893(4) 0.2560(4) 0.0352(8) Uani 1 1 d . . .
H15A H 0.6787 0.3606 0.3354 0.042 Uiso 1 1 calc R . .
O16A O 0.7506(3) 0.2142(2) 0.2196(3) 0.0360(6) Uani 1 1 d . . .
C17A C 0.8284(5) 0.1542(4) 0.3217(4) 0.0443(10) Uani 1 1 d . . .
H17A H 0.8720 0.2270 0.3995 0.053 Uiso 1 1 calc R . .
C18A C 0.7205(6) 0.0632(5) 0.3521(6) 0.0611(14) Uani 1 1 d . . .
H18A H 0.7699 0.0281 0.4267 0.073 Uiso 1 1 calc R . .
H18B H 0.6832 -0.0139 0.2783 0.073 Uiso 1 1 calc R . .
C19A C 0.5941(6) 0.1425(6) 0.3811(7) 0.0761(18) Uani 1 1 d . . .
H19A H 0.5188 0.0817 0.3924 0.091 Uiso 1 1 calc R . .
H19B H 0.6296 0.2121 0.4616 0.091 Uiso 1 1 calc R . .
O20A O 0.5304(3) 0.2058(3) 0.2768(3) 0.0537(8) Uani 1 1 d . . .
C21A C 0.9500(6) 0.0787(5) 0.2796(6) 0.0592(14) Uani 1 1 d . . .
H21A H 0.9818 0.0130 0.3321 0.071 Uiso 1 1 calc R . .
H21B H 0.9145 0.0293 0.1892 0.071 Uiso 1 1 calc R . .
O22A O 1.0664(4) 0.1694(4) 0.2936(4) 0.0790(11) Uani 1 1 d . . .
C23A C 1.1848(8) 0.1043(10) 0.2542(9) 0.123(3) Uani 1 1 d . . .
H23A H 1.2061 0.0275 0.2931 0.185 Uiso 1 1 calc R . .
H23B H 1.2715 0.1678 0.2815 0.185 Uiso 1 1 calc R . .
H23C H 1.1579 0.0731 0.1609 0.185 Uiso 1 1 calc R . .
C24A C 0.9312(5) 0.5205(5) 0.3079(4) 0.0483(10) Uani 1 1 d . . .
H24A H 0.9606 0.4336 0.3242 0.072 Uiso 1 1 calc R . .
H24B H 0.8636 0.5552 0.3586 0.072 Uiso 1 1 calc R . .
H24C H 1.0177 0.5838 0.3319 0.072 Uiso 1 1 calc R . .
C25A C 0.8513(5) 0.6668(5) 0.0905(5) 0.0540(12) Uani 1 1 d . . .
H25A H 0.9538 0.7017 0.1152 0.081 Uiso 1 1 calc R . .
H25B H 0.7956 0.7300 0.1361 0.081 Uiso 1 1 calc R . .
H25C H 0.8113 0.6556 -0.0017 0.081 Uiso 1 1 calc R . .
C26A C 0.9351(6) 0.3729(5) 0.0384(5) 0.0619(13) Uani 1 1 d . . .
H26A H 0.9237 0.2855 0.0582 0.093 Uiso 1 1 calc R . .
H26B H 1.0391 0.4025 0.0610 0.093 Uiso 1 1 calc R . .
H26C H 0.8928 0.3652 -0.0531 0.093 Uiso 1 1 calc R . .
Fe1B Fe 0.48529(5) 0.94322(4) 0.76119(4) 0.03030(13) Uani 1 1 d . . .
Si1B Si 0.11765(12) 0.91638(11) 0.77905(11) 0.0359(3) Uani 1 1 d . . .
C1B C 0.4018(5) 1.0491(4) 0.6255(4) 0.0413(10) Uani 1 1 d . . .
H1B H 0.3036 1.0711 0.6006 0.050 Uiso 1 1 calc R . .
C2B C 0.5166(5) 1.1293(4) 0.7260(5) 0.0492(11) Uani 1 1 d . . .
H2B H 0.5081 1.2133 0.7795 0.059 Uiso 1 1 calc R . .
C3B C 0.6460(5) 1.0595(5) 0.7309(6) 0.0567(13) Uani 1 1 d . . .
H3B H 0.7391 1.0887 0.7885 0.068 Uiso 1 1 calc R . .
C4B C 0.6106(5) 0.9384(5) 0.6339(5) 0.0507(12) Uani 1 1 d . . .
H4B H 0.6767 0.8733 0.6154 0.061 Uiso 1 1 calc R . .
C5B C 0.4598(5) 0.9307(4) 0.5693(4) 0.0443(10) Uani 1 1 d . . .
H5B H 0.4075 0.8598 0.5013 0.053 Uiso 1 1 calc R . .
C10B C 0.3929(4) 0.7694(3) 0.7844(4) 0.0304(8) Uani 1 1 d . . .
C11B C 0.3170(4) 0.8837(3) 0.8307(4) 0.0324(8) Uani 1 1 d . . .
C12B C 0.4264(5) 0.9737(4) 0.9312(4) 0.0396(10) Uani 1 1 d . . .
H12B H 0.4090 1.0570 0.9804 0.048 Uiso 1 1 calc R . .
C13B C 0.5649(5) 0.9173(4) 0.9448(4) 0.0441(10) Uani 1 1 d . . .
H13B H 0.6544 0.9567 1.0034 0.053 Uiso 1 1 calc R . .
C14B C 0.5439(4) 0.7913(4) 0.8544(4) 0.0379(9) Uani 1 1 d . . .
H14B H 0.6174 0.7320 0.8426 0.045 Uiso 1 1 calc R . .
C15B C 0.3212(4) 0.6456(3) 0.6840(4) 0.0310(8) Uani 1 1 d . . .
H15B H 0.2808 0.6695 0.6002 0.037 Uiso 1 1 calc R . .
O16B O 0.2059(3) 0.5934(2) 0.7254(2) 0.0301(5) Uani 1 1 d . . .
C17B C 0.1279(4) 0.4742(3) 0.6312(4) 0.0320(8) Uani 1 1 d . . .
H17B H 0.0868 0.4991 0.5480 0.038 Uiso 1 1 calc R . .
C18B C 0.2359(4) 0.3675(3) 0.6126(4) 0.0360(9) Uani 1 1 d . . .
H18C H 0.2706 0.3356 0.6919 0.043 Uiso 1 1 calc R . .
H18D H 0.1870 0.2899 0.5430 0.043 Uiso 1 1 calc R . .
C19B C 0.3648(5) 0.4273(4) 0.5793(4) 0.0443(10) Uani 1 1 d . . .
H19C H 0.4398 0.3617 0.5767 0.053 Uiso 1 1 calc R . .
H19D H 0.3319 0.4465 0.4936 0.053 Uiso 1 1 calc R . .
O20B O 0.4278(3) 0.5499(2) 0.6726(3) 0.0388(6) Uani 1 1 d . . .
C21B C 0.0029(5) 0.4294(4) 0.6783(5) 0.0448(10) Uani 1 1 d . . .
H21C H -0.0279 0.3335 0.6386 0.054 Uiso 1 1 calc R . .
H21D H 0.0338 0.4411 0.7722 0.054 Uiso 1 1 calc R . .
O22B O -0.1152(3) 0.5102(4) 0.6439(4) 0.0655(9) Uani 1 1 d . . .
C23B C -0.2314(6) 0.4887(7) 0.6936(7) 0.085(2) Uani 1 1 d . . .
H23D H -0.2674 0.3939 0.6647 0.128 Uiso 1 1 calc R . .
H23E H -0.3100 0.5440 0.6641 0.128 Uiso 1 1 calc R . .
H23F H -0.1989 0.5132 0.7871 0.128 Uiso 1 1 calc R . .
C24B C 0.0348(5) 0.8483(5) 0.6031(4) 0.0477(10) Uani 1 1 d . . .
H24D H 0.0170 0.7507 0.5853 0.072 Uiso 1 1 calc R . .
H24E H 0.1020 0.8708 0.5555 0.072 Uiso 1 1 calc R . .
H24F H -0.0577 0.8881 0.5766 0.072 Uiso 1 1 calc R . .
C25B C 0.0129(6) 0.8393(5) 0.8729(5) 0.0597(13) Uani 1 1 d . . .
H25D H -0.0908 0.8540 0.8449 0.090 Uiso 1 1 calc R . .
H25E H 0.0506 0.8811 0.9641 0.090 Uiso 1 1 calc R . .
H25F H 0.0245 0.7428 0.8583 0.090 Uiso 1 1 calc R . .
C26B C 0.1046(5) 1.1045(4) 0.8167(5) 0.0558(13) Uani 1 1 d . . .
H26D H 0.0037 1.1243 0.7827 0.084 Uiso 1 1 calc R . .
H26E H 0.1690 1.1465 0.7775 0.084 Uiso 1 1 calc R . .
H26F H 0.1343 1.1399 0.9095 0.084 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'
Si Si 0.0817 0.0704 '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
C5A Fe1A C10A 124.82(17) . . ?
C5A Fe1A C12A 125.09(18) . . ?
C10A Fe1A C12A 68.17(15) . . ?
C5A Fe1A C1A 40.49(19) . . ?
C10A Fe1A C1A 160.43(18) . . ?
C12A Fe1A C1A 108.03(18) . . ?
C5A Fe1A C14A 159.25(17) . . ?
C10A Fe1A C14A 40.50(15) . . ?
C12A Fe1A C14A 68.25(17) . . ?
C1A Fe1A C14A 157.77(19) . . ?
C5A Fe1A C3A 68.0(2) . . ?
C10A Fe1A C3A 123.56(18) . . ?
C12A Fe1A C3A 156.2(2) . . ?
C1A Fe1A C3A 67.8(2) . . ?
C14A Fe1A C3A 106.24(19) . . ?
C5A Fe1A C4A 40.28(18) . . ?
C10A Fe1A C4A 109.20(17) . . ?
C12A Fe1A C4A 161.58(19) . . ?
C1A Fe1A C4A 67.96(19) . . ?
C14A Fe1A C4A 122.46(18) . . ?
C3A Fe1A C4A 40.7(2) . . ?
C5A Fe1A C2A 67.9(2) . . ?
C10A Fe1A C2A 158.56(18) . . ?
C12A Fe1A C2A 121.15(19) . . ?
C1A Fe1A C2A 40.2(2) . . ?
C14A Fe1A C2A 121.49(19) . . ?
C3A Fe1A C2A 40.5(2) . . ?
C4A Fe1A C2A 68.2(2) . . ?
C5A Fe1A C13A 159.62(17) . . ?
C10A Fe1A C13A 68.32(15) . . ?
C12A Fe1A C13A 40.56(18) . . ?
C1A Fe1A C13A 122.15(18) . . ?
C14A Fe1A C13A 40.73(16) . . ?
C3A Fe1A C13A 120.2(2) . . ?
C4A Fe1A C13A 157.08(19) . . ?
C2A Fe1A C13A 105.3(2) . . ?
C5A Fe1A C11A 109.22(17) . . ?
C10A Fe1A C11A 41.04(14) . . ?
C12A Fe1A C11A 41.20(15) . . ?
C1A Fe1A C11A 123.39(17) . . ?
C14A Fe1A C11A 69.23(15) . . ?
C3A Fe1A C11A 160.62(18) . . ?
C4A Fe1A C11A 124.74(17) . . ?
C2A Fe1A C11A 157.97(18) . . ?
C13A Fe1A C11A 69.38(16) . . ?
C11A Si1A C24A 112.48(19) . . ?
C11A Si1A C26A 109.1(2) . . ?
C24A Si1A C26A 108.2(2) . . ?
C11A Si1A C25A 108.20(19) . . ?
C24A Si1A C25A 108.6(2) . . ?
C26A Si1A C25A 110.2(2) . . ?
C2A C1A C5A 108.2(4) . . ?
C2A C1A Fe1A 70.0(2) . . ?
C5A C1A Fe1A 69.5(2) . . ?
C1A C2A C3A 108.0(5) . . ?
C1A C2A Fe1A 69.9(2) . . ?
C3A C2A Fe1A 69.8(3) . . ?
C2A C3A C4A 107.8(4) . . ?
C2A C3A Fe1A 69.7(3) . . ?
C4A C3A Fe1A 69.6(2) . . ?
C5A C4A C3A 107.6(4) . . ?
C5A C4A Fe1A 69.5(2) . . ?
C3A C4A Fe1A 69.7(3) . . ?
C4A C5A C1A 108.4(4) . . ?
C4A C5A Fe1A 70.2(2) . . ?
C1A C5A Fe1A 70.0(3) . . ?
C14A C10A C11A 109.8(3) . . ?
C14A C10A C15A 125.2(3) . . ?
C11A C10A C15A 124.9(3) . . ?
C14A C10A Fe1A 69.9(2) . . ?
C11A C10A Fe1A 70.51(19) . . ?
C15A C10A Fe1A 126.9(3) . . ?
C10A C11A C12A 104.7(3) . . ?
C10A C11A Si1A 130.7(3) . . ?
C12A C11A Si1A 124.6(3) . . ?
C10A C11A Fe1A 68.4(2) . . ?
C12A C11A Fe1A 68.2(2) . . ?
Si1A C11A Fe1A 126.97(19) . . ?
C13A C12A C11A 109.9(4) . . ?
C13A C12A Fe1A 70.0(2) . . ?
C11A C12A Fe1A 70.6(2) . . ?
C12A C13A C14A 107.6(3) . . ?
C12A C13A Fe1A 69.4(2) . . ?
C14A C13A Fe1A 69.6(2) . . ?
C10A C14A C13A 107.9(3) . . ?
C10A C14A Fe1A 69.6(2) . . ?
C13A C14A Fe1A 69.7(2) . . ?
O20A C15A O16A 111.3(3) . . ?
O20A C15A C10A 108.5(3) . . ?
O16A C15A C10A 108.0(3) . . ?
C15A O16A C17A 110.8(3) . . ?
O16A C17A C21A 108.7(4) . . ?
O16A C17A C18A 108.8(3) . . ?
C21A C17A C18A 112.3(4) . . ?
C17A C18A C19A 109.4(4) . . ?
O20A C19A C18A 110.0(4) . . ?
C15A O20A C19A 110.7(4) . . ?
O22A C21A C17A 109.1(4) . . ?
C21A O22A C23A 111.9(5) . . ?
C3B Fe1B C1B 68.19(19) . . ?
C3B Fe1B C5B 68.4(2) . . ?
C1B Fe1B C5B 40.47(16) . . ?
C3B Fe1B C2B 40.59(18) . . ?
C1B Fe1B C2B 40.77(18) . . ?
C5B Fe1B C2B 68.55(19) . . ?
C3B Fe1B C4B 40.4(2) . . ?
C1B Fe1B C4B 67.70(18) . . ?
C5B Fe1B C4B 40.4(2) . . ?
C2B Fe1B C4B 68.05(18) . . ?
C3B Fe1B C14B 119.11(18) . . ?
C1B Fe1B C14B 163.69(16) . . ?
C5B Fe1B C14B 125.92(17) . . ?
C2B Fe1B C14B 153.73(19) . . ?
C4B Fe1B C14B 107.56(18) . . ?
C3B Fe1B C12B 123.9(2) . . ?
C1B Fe1B C12B 121.82(17) . . ?
C5B Fe1B C12B 157.28(18) . . ?
C2B Fe1B C12B 107.23(18) . . ?
C4B Fe1B C12B 160.7(2) . . ?
C14B Fe1B C12B 67.88(17) . . ?
C3B Fe1B C10B 155.04(17) . . ?
C1B Fe1B C10B 127.27(17) . . ?
C5B Fe1B C10B 109.36(16) . . ?
C2B Fe1B C10B 163.73(16) . . ?
C4B Fe1B C10B 121.56(17) . . ?
C14B Fe1B C10B 40.64(15) . . ?
C12B Fe1B C10B 68.09(15) . . ?
C3B Fe1B C13B 105.6(2) . . ?
C1B Fe1B C13B 155.36(16) . . ?
C5B Fe1B C13B 161.46(17) . . ?
C2B Fe1B C13B 119.03(19) . . ?
C4B Fe1B C13B 123.92(19) . . ?
C14B Fe1B C13B 40.36(17) . . ?
C12B Fe1B C13B 40.52(17) . . ?
C10B Fe1B C13B 68.29(16) . . ?
C3B Fe1B C11B 161.59(18) . . ?
C1B Fe1B C11B 108.88(16) . . ?
C5B Fe1B C11B 122.06(17) . . ?
C2B Fe1B C11B 125.32(16) . . ?
C4B Fe1B C11B 156.93(18) . . ?
C14B Fe1B C11B 68.97(15) . . ?
C12B Fe1B C11B 40.94(16) . . ?
C10B Fe1B C11B 41.00(14) . . ?
C13B Fe1B C11B 69.10(17) . . ?
C24B Si1B C25B 109.8(2) . . ?
C24B Si1B C26B 108.3(2) . . ?
C25B Si1B C26B 109.0(2) . . ?
C24B Si1B C11B 112.53(18) . . ?
C25B Si1B C11B 109.2(2) . . ?
C26B Si1B C11B 107.95(19) . . ?
C5B C1B C2B 108.6(4) . . ?
C5B C1B Fe1B 69.9(2) . . ?
C2B C1B Fe1B 69.7(2) . . ?
C3B C2B C1B 107.3(4) . . ?
C3B C2B Fe1B 69.6(2) . . ?
C1B C2B Fe1B 69.5(2) . . ?
C4B C3B C2B 107.9(4) . . ?
C4B C3B Fe1B 69.9(2) . . ?
C2B C3B Fe1B 69.8(2) . . ?
C5B C4B C3B 108.8(4) . . ?
C5B C4B Fe1B 69.8(2) . . ?
C3B C4B Fe1B 69.7(3) . . ?
C4B C5B C1B 107.4(4) . . ?
C4B C5B Fe1B 69.8(3) . . ?
C1B C5B Fe1B 69.6(2) . . ?
C14B C10B C11B 108.7(3) . . ?
C14B C10B C15B 126.3(3) . . ?
C11B C10B C15B 124.9(3) . . ?
C14B C10B Fe1B 69.6(2) . . ?
C11B C10B Fe1B 69.94(19) . . ?
C15B C10B Fe1B 128.8(3) . . ?
C12B C11B C10B 105.8(3) . . ?
C12B C11B Si1B 124.5(3) . . ?
C10B C11B Si1B 129.8(3) . . ?
C12B C11B Fe1B 69.1(2) . . ?
C10B C11B Fe1B 69.1(2) . . ?
Si1B C11B Fe1B 127.01(19) . . ?
C13B C12B C11B 109.5(4) . . ?
C13B C12B Fe1B 69.9(3) . . ?
C11B C12B Fe1B 70.0(2) . . ?
C14B C13B C12B 107.6(4) . . ?
C14B C13B Fe1B 69.7(2) . . ?
C12B C13B Fe1B 69.6(2) . . ?
C13B C14B C10B 108.5(3) . . ?
C13B C14B Fe1B 70.0(2) . . ?
C10B C14B Fe1B 69.8(2) . . ?
O16B C15B O20B 110.6(3) . . ?
O16B C15B C10B 107.4(3) . . ?
O20B C15B C10B 108.8(3) . . ?
C15B O16B C17B 110.9(3) . . ?
O16B C17B C21B 107.7(3) . . ?
O16B C17B C18B 108.9(3) . . ?
C21B C17B C18B 113.7(3) . . ?
C19B C18B C17B 109.4(3) . . ?
O20B C19B C18B 110.8(3) . . ?
C15B O20B C19B 111.5(3) . . ?
O22B C21B C17B 107.7(4) . . ?
C23B O22B C21B 113.3(4) . . ?
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
Fe1A C5A 2.030(4) . ?
Fe1A C10A 2.035(3) . ?
Fe1A C12A 2.031(4) . ?
Fe1A C1A 2.037(4) . ?
Fe1A C14A 2.038(4) . ?
Fe1A C3A 2.040(4) . ?
Fe1A C4A 2.040(4) . ?
Fe1A C2A 2.038(4) . ?
Fe1A C13A 2.039(4) . ?
Fe1A C11A 2.063(4) . ?
Si1A C11A 1.864(4) . ?
Si1A C24A 1.866(5) . ?
Si1A C26A 1.869(4) . ?
Si1A C25A 1.870(4) . ?
C1A C2A 1.400(7) . ?
C1A C5A 1.407(7) . ?
C2A C3A 1.412(7) . ?
C3A C4A 1.419(7) . ?
C4A C5A 1.401(6) . ?
C10A C14A 1.410(5) . ?
C10A C11A 1.437(5) . ?
C10A C15A 1.515(5) . ?
C11A C12A 1.441(5) . ?
C12A C13A 1.411(6) . ?
C13A C14A 1.419(6) . ?
C15A O20A 1.392(5) . ?
C15A O16A 1.416(4) . ?
O16A C17A 1.440(5) . ?
C17A C21A 1.501(6) . ?
C17A C18A 1.506(6) . ?
C18A C19A 1.509(7) . ?
C19A O20A 1.444(6) . ?
C21A O22A 1.373(6) . ?
O22A C23A 1.418(8) . ?
Fe1B C3B 2.038(4) . ?
Fe1B C1B 2.038(4) . ?
Fe1B C5B 2.041(4) . ?
Fe1B C2B 2.041(4) . ?
Fe1B C4B 2.041(4) . ?
Fe1B C14B 2.045(4) . ?
Fe1B C12B 2.046(4) . ?
Fe1B C10B 2.047(3) . ?
Fe1B C13B 2.049(4) . ?
Fe1B C11B 2.059(4) . ?
Si1B C24B 1.862(5) . ?
Si1B C25B 1.870(5) . ?
Si1B C26B 1.875(4) . ?
Si1B C11B 1.875(4) . ?
C1B C5B 1.411(6) . ?
C1B C2B 1.421(6) . ?
C2B C3B 1.415(6) . ?
C3B C4B 1.410(7) . ?
C4B C5B 1.408(7) . ?
C10B C14B 1.421(5) . ?
C10B C11B 1.438(5) . ?
C10B C15B 1.494(5) . ?
C11B C12B 1.435(6) . ?
C12B C13B 1.418(6) . ?
C13B C14B 1.412(6) . ?
C15B O16B 1.414(4) . ?
C15B O20B 1.418(4) . ?
O16B C17B 1.452(4) . ?
C17B C21B 1.500(6) . ?
C17B C18B 1.514(5) . ?
C18B C19B 1.506(6) . ?
C19B O20B 1.433(5) . ?
C21B O22B 1.417(5) . ?
O22B C23B 1.375(6) . ?
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
C5A Fe1A C1A C2A -119.4(4) . . . . ?
C10A Fe1A C1A C2A -167.4(5) . . . . ?
C12A Fe1A C1A C2A 117.2(3) . . . . ?
C14A Fe1A C1A C2A 40.8(6) . . . . ?
C3A Fe1A C1A C2A -37.8(3) . . . . ?
C4A Fe1A C1A C2A -81.9(3) . . . . ?
C13A Fe1A C1A C2A 74.9(4) . . . . ?
C11A Fe1A C1A C2A 160.1(3) . . . . ?
C10A Fe1A C1A C5A -48.0(6) . . . . ?
C12A Fe1A C1A C5A -123.4(3) . . . . ?
C14A Fe1A C1A C5A 160.2(4) . . . . ?
C3A Fe1A C1A C5A 81.6(3) . . . . ?
C4A Fe1A C1A C5A 37.5(3) . . . . ?
C2A Fe1A C1A C5A 119.4(4) . . . . ?
C13A Fe1A C1A C5A -165.7(3) . . . . ?
C11A Fe1A C1A C5A -80.5(3) . . . . ?
C5A C1A C2A C3A 0.4(5) . . . . ?
Fe1A C1A C2A C3A 59.6(3) . . . . ?
C5A C1A C2A Fe1A -59.2(3) . . . . ?
C5A Fe1A C2A C1A 37.6(3) . . . . ?
C10A Fe1A C2A C1A 168.4(4) . . . . ?
C12A Fe1A C2A C1A -81.1(4) . . . . ?
C14A Fe1A C2A C1A -163.2(3) . . . . ?
C3A Fe1A C2A C1A 119.1(5) . . . . ?
C4A Fe1A C2A C1A 81.2(3) . . . . ?
C13A Fe1A C2A C1A -122.0(3) . . . . ?
C11A Fe1A C2A C1A -49.3(7) . . . . ?
C5A Fe1A C2A C3A -81.5(3) . . . . ?
C10A Fe1A C2A C3A 49.3(7) . . . . ?
C12A Fe1A C2A C3A 159.9(3) . . . . ?
C1A Fe1A C2A C3A -119.1(5) . . . . ?
C14A Fe1A C2A C3A 77.8(4) . . . . ?
C4A Fe1A C2A C3A -37.9(3) . . . . ?
C13A Fe1A C2A C3A 118.9(3) . . . . ?
C11A Fe1A C2A C3A -168.3(4) . . . . ?
C1A C2A C3A C4A -0.2(5) . . . . ?
Fe1A C2A C3A C4A 59.4(3) . . . . ?
C1A C2A C3A Fe1A -59.6(3) . . . . ?
C5A Fe1A C3A C2A 81.4(3) . . . . ?
C10A Fe1A C3A C2A -160.6(3) . . . . ?
C12A Fe1A C3A C2A -47.0(6) . . . . ?
C1A Fe1A C3A C2A 37.5(3) . . . . ?
C14A Fe1A C3A C2A -119.8(3) . . . . ?
C4A Fe1A C3A C2A 119.0(4) . . . . ?
C13A Fe1A C3A C2A -77.8(4) . . . . ?
C11A Fe1A C3A C2A 166.8(5) . . . . ?
C5A Fe1A C3A C4A -37.6(3) . . . . ?
C10A Fe1A C3A C4A 80.5(3) . . . . ?
C12A Fe1A C3A C4A -166.0(4) . . . . ?
C1A Fe1A C3A C4A -81.5(3) . . . . ?
C14A Fe1A C3A C4A 121.2(3) . . . . ?
C2A Fe1A C3A C4A -119.0(4) . . . . ?
C13A Fe1A C3A C4A 163.2(2) . . . . ?
C11A Fe1A C3A C4A 47.8(7) . . . . ?
C2A C3A C4A C5A -0.1(5) . . . . ?
Fe1A C3A C4A C5A 59.4(3) . . . . ?
C2A C3A C4A Fe1A -59.4(3) . . . . ?
C10A Fe1A C4A C5A 121.6(3) . . . . ?
C12A Fe1A C4A C5A 43.2(7) . . . . ?
C1A Fe1A C4A C5A -37.7(3) . . . . ?
C14A Fe1A C4A C5A 164.5(3) . . . . ?
C3A Fe1A C4A C5A -118.9(4) . . . . ?
C2A Fe1A C4A C5A -81.1(3) . . . . ?
C13A Fe1A C4A C5A -158.8(4) . . . . ?
C11A Fe1A C4A C5A 78.5(3) . . . . ?
C5A Fe1A C4A C3A 118.9(4) . . . . ?
C10A Fe1A C4A C3A -119.5(3) . . . . ?
C12A Fe1A C4A C3A 162.0(5) . . . . ?
C1A Fe1A C4A C3A 81.2(3) . . . . ?
C14A Fe1A C4A C3A -76.6(3) . . . . ?
C2A Fe1A C4A C3A 37.7(3) . . . . ?
C13A Fe1A C4A C3A -39.9(6) . . . . ?
C11A Fe1A C4A C3A -162.6(3) . . . . ?
C3A C4A C5A C1A 0.3(5) . . . . ?
Fe1A C4A C5A C1A 59.8(3) . . . . ?
C3A C4A C5A Fe1A -59.5(3) . . . . ?
C2A C1A C5A C4A -0.5(5) . . . . ?
Fe1A C1A C5A C4A -59.9(3) . . . . ?
C2A C1A C5A Fe1A 59.5(3) . . . . ?
C10A Fe1A C5A C4A -78.4(3) . . . . ?
C12A Fe1A C5A C4A -164.7(3) . . . . ?
C1A Fe1A C5A C4A 119.2(4) . . . . ?
C14A Fe1A C5A C4A -39.5(6) . . . . ?
C3A Fe1A C5A C4A 38.0(3) . . . . ?
C2A Fe1A C5A C4A 81.9(3) . . . . ?
C13A Fe1A C5A C4A 156.2(5) . . . . ?
C11A Fe1A C5A C4A -121.5(3) . . . . ?
C10A Fe1A C5A C1A 162.4(3) . . . . ?
C12A Fe1A C5A C1A 76.1(3) . . . . ?
C14A Fe1A C5A C1A -158.8(4) . . . . ?
C3A Fe1A C5A C1A -81.2(3) . . . . ?
C4A Fe1A C5A C1A -119.2(4) . . . . ?
C2A Fe1A C5A C1A -37.3(3) . . . . ?
C13A Fe1A C5A C1A 36.9(6) . . . . ?
C11A Fe1A C5A C1A 119.3(3) . . . . ?
C5A Fe1A C10A C14A 160.0(3) . . . . ?
C12A Fe1A C10A C14A -81.6(3) . . . . ?
C1A Fe1A C10A C14A -164.1(5) . . . . ?
C3A Fe1A C10A C14A 74.9(3) . . . . ?
C4A Fe1A C10A C14A 117.9(3) . . . . ?
C2A Fe1A C10A C14A 38.7(6) . . . . ?
C13A Fe1A C10A C14A -37.8(2) . . . . ?
C11A Fe1A C10A C14A -120.9(3) . . . . ?
C5A Fe1A C10A C11A -79.1(3) . . . . ?
C12A Fe1A C10A C11A 39.3(2) . . . . ?
C1A Fe1A C10A C11A -43.2(6) . . . . ?
C14A Fe1A C10A C11A 120.9(3) . . . . ?
C3A Fe1A C10A C11A -164.2(3) . . . . ?
C4A Fe1A C10A C11A -121.3(2) . . . . ?
C2A Fe1A C10A C11A 159.6(5) . . . . ?
C13A Fe1A C10A C11A 83.1(2) . . . . ?
C5A Fe1A C10A C15A 40.5(4) . . . . ?
C12A Fe1A C10A C15A 158.9(4) . . . . ?
C1A Fe1A C10A C15A 76.4(6) . . . . ?
C14A Fe1A C10A C15A -119.5(4) . . . . ?
C3A Fe1A C10A C15A -44.6(4) . . . . ?
C4A Fe1A C10A C15A -1.7(4) . . . . ?
C2A Fe1A C10A C15A -80.8(6) . . . . ?
C13A Fe1A C10A C15A -157.3(4) . . . . ?
C11A Fe1A C10A C15A 119.6(4) . . . . ?
C14A C10A C11A C12A 0.0(4) . . . . ?
C15A C10A C11A C12A 179.2(3) . . . . ?
Fe1A C10A C11A C12A -58.9(2) . . . . ?
C14A C10A C11A Si1A 179.8(3) . . . . ?
C15A C10A C11A Si1A -1.1(5) . . . . ?
Fe1A C10A C11A Si1A 120.9(3) . . . . ?
C14A C10A C11A Fe1A 58.9(3) . . . . ?
C15A C10A C11A Fe1A -121.9(3) . . . . ?
C24A Si1A C11A C10A -31.5(4) . . . . ?
C26A Si1A C11A C10A 88.6(4) . . . . ?
C25A Si1A C11A C10A -151.5(3) . . . . ?
C24A Si1A C11A C12A 148.3(3) . . . . ?
C26A Si1A C11A C12A -91.7(4) . . . . ?
C25A Si1A C11A C12A 28.3(4) . . . . ?
C24A Si1A C11A Fe1A 60.8(3) . . . . ?
C26A Si1A C11A Fe1A -179.1(2) . . . . ?
C25A Si1A C11A Fe1A -59.2(3) . . . . ?
C5A Fe1A C11A C10A 121.4(2) . . . . ?
C12A Fe1A C11A C10A -116.9(3) . . . . ?
C1A Fe1A C11A C10A 164.1(2) . . . . ?
C14A Fe1A C11A C10A -36.6(2) . . . . ?
C3A Fe1A C11A C10A 43.2(6) . . . . ?
C4A Fe1A C11A C10A 79.2(3) . . . . ?
C2A Fe1A C11A C10A -160.1(5) . . . . ?
C13A Fe1A C11A C10A -80.3(2) . . . . ?
C5A Fe1A C11A C12A -121.7(3) . . . . ?
C10A Fe1A C11A C12A 116.9(3) . . . . ?
C1A Fe1A C11A C12A -79.0(3) . . . . ?
C14A Fe1A C11A C12A 80.3(3) . . . . ?
C3A Fe1A C11A C12A 160.1(5) . . . . ?
C4A Fe1A C11A C12A -163.9(3) . . . . ?
C2A Fe1A C11A C12A -43.2(6) . . . . ?
C13A Fe1A C11A C12A 36.6(2) . . . . ?
C5A Fe1A C11A Si1A -4.1(3) . . . . ?
C10A Fe1A C11A Si1A -125.4(3) . . . . ?
C12A Fe1A C11A Si1A 117.7(3) . . . . ?
C1A Fe1A C11A Si1A 38.6(3) . . . . ?
C14A Fe1A C11A Si1A -162.0(3) . . . . ?
C3A Fe1A C11A Si1A -82.2(6) . . . . ?
C4A Fe1A C11A Si1A -46.2(3) . . . . ?
C2A Fe1A C11A Si1A 74.5(6) . . . . ?
C13A Fe1A C11A Si1A 154.3(3) . . . . ?
C10A C11A C12A C13A -0.1(4) . . . . ?
Si1A C11A C12A C13A -179.9(3) . . . . ?
Fe1A C11A C12A C13A -59.1(3) . . . . ?
C10A C11A C12A Fe1A 59.1(2) . . . . ?
Si1A C11A C12A Fe1A -120.7(3) . . . . ?
C5A Fe1A C12A C13A -160.2(2) . . . . ?
C10A Fe1A C12A C13A 81.7(2) . . . . ?
C1A Fe1A C12A C13A -118.7(3) . . . . ?
C14A Fe1A C12A C13A 37.9(2) . . . . ?
C3A Fe1A C12A C13A -42.9(6) . . . . ?
C4A Fe1A C12A C13A 167.0(5) . . . . ?
C2A Fe1A C12A C13A -76.6(3) . . . . ?
C11A Fe1A C12A C13A 120.8(3) . . . . ?
C5A Fe1A C12A C11A 78.9(3) . . . . ?
C10A Fe1A C12A C11A -39.1(2) . . . . ?
C1A Fe1A C12A C11A 120.5(3) . . . . ?
C14A Fe1A C12A C11A -82.9(2) . . . . ?
C3A Fe1A C12A C11A -163.7(4) . . . . ?
C4A Fe1A C12A C11A 46.2(6) . . . . ?
C2A Fe1A C12A C11A 162.5(3) . . . . ?
C13A Fe1A C12A C11A -120.8(3) . . . . ?
C11A C12A C13A C14A 0.1(5) . . . . ?
Fe1A C12A C13A C14A -59.4(3) . . . . ?
C11A C12A C13A Fe1A 59.5(3) . . . . ?
C5A Fe1A C13A C12A 52.6(6) . . . . ?
C10A Fe1A C13A C12A -81.3(2) . . . . ?
C1A Fe1A C13A C12A 80.1(3) . . . . ?
C14A Fe1A C13A C12A -118.9(3) . . . . ?
C3A Fe1A C13A C12A 161.5(3) . . . . ?
C4A Fe1A C13A C12A -169.5(4) . . . . ?
C2A Fe1A C13A C12A 120.3(3) . . . . ?
C11A Fe1A C13A C12A -37.2(2) . . . . ?
C5A Fe1A C13A C14A 171.6(4) . . . . ?
C10A Fe1A C13A C14A 37.6(2) . . . . ?
C12A Fe1A C13A C14A 118.9(3) . . . . ?
C1A Fe1A C13A C14A -161.0(3) . . . . ?
C3A Fe1A C13A C14A -79.6(3) . . . . ?
C4A Fe1A C13A C14A -50.6(5) . . . . ?
C2A Fe1A C13A C14A -120.8(3) . . . . ?
C11A Fe1A C13A C14A 81.7(2) . . . . ?
C11A C10A C14A C13A 0.0(4) . . . . ?
C15A C10A C14A C13A -179.1(3) . . . . ?
Fe1A C10A C14A C13A 59.4(3) . . . . ?
C11A C10A C14A Fe1A -59.3(2) . . . . ?
C15A C10A C14A Fe1A 121.5(4) . . . . ?
C12A C13A C14A C10A -0.1(4) . . . . ?
Fe1A C13A C14A C10A -59.3(3) . . . . ?
C12A C13A C14A Fe1A 59.3(3) . . . . ?
C5A Fe1A C14A C10A -52.5(6) . . . . ?
C12A Fe1A C14A C10A 81.4(2) . . . . ?
C1A Fe1A C14A C10A 165.9(4) . . . . ?
C3A Fe1A C14A C10A -123.1(3) . . . . ?
C4A Fe1A C14A C10A -81.7(3) . . . . ?
C2A Fe1A C14A C10A -164.5(3) . . . . ?
C13A Fe1A C14A C10A 119.2(3) . . . . ?
C11A Fe1A C14A C10A 37.1(2) . . . . ?
C5A Fe1A C14A C13A -171.7(4) . . . . ?
C10A Fe1A C14A C13A -119.2(3) . . . . ?
C12A Fe1A C14A C13A -37.8(2) . . . . ?
C1A Fe1A C14A C13A 46.7(6) . . . . ?
C3A Fe1A C14A C13A 117.7(3) . . . . ?
C4A Fe1A C14A C13A 159.1(3) . . . . ?
C2A Fe1A C14A C13A 76.3(3) . . . . ?
C11A Fe1A C14A C13A -82.1(3) . . . . ?
C14A C10A C15A O20A 3.4(5) . . . . ?
C11A C10A C15A O20A -175.6(3) . . . . ?
Fe1A C10A C15A O20A 93.5(4) . . . . ?
C14A C10A C15A O16A 124.1(4) . . . . ?
C11A C10A C15A O16A -54.9(4) . . . . ?
Fe1A C10A C15A O16A -145.8(3) . . . . ?
O20A C15A O16A C17A -63.3(4) . . . . ?
C10A C15A O16A C17A 177.7(3) . . . . ?
C15A O16A C17A C21A -178.7(3) . . . . ?
C15A O16A C17A C18A 58.8(4) . . . . ?
O16A C17A C18A C19A -54.3(6) . . . . ?
C21A C17A C18A C19A -174.6(5) . . . . ?
C17A C18A C19A O20A 53.7(6) . . . . ?
O16A C15A O20A C19A 61.9(5) . . . . ?
C10A C15A O20A C19A -179.4(4) . . . . ?
C18A C19A O20A C15A -57.3(6) . . . . ?
O16A C17A C21A O22A 78.8(5) . . . . ?
C18A C17A C21A O22A -160.8(4) . . . . ?
C17A C21A O22A C23A -179.5(6) . . . . ?
C3B Fe1B C1B C5B 81.8(3) . . . . ?
C2B Fe1B C1B C5B 119.8(4) . . . . ?
C4B Fe1B C1B C5B 38.0(3) . . . . ?
C14B Fe1B C1B C5B -38.1(7) . . . . ?
C12B Fe1B C1B C5B -161.0(3) . . . . ?
C10B Fe1B C1B C5B -75.5(3) . . . . ?
C13B Fe1B C1B C5B 161.5(4) . . . . ?
C11B Fe1B C1B C5B -117.6(3) . . . . ?
C3B Fe1B C1B C2B -38.0(3) . . . . ?
C5B Fe1B C1B C2B -119.8(4) . . . . ?
C4B Fe1B C1B C2B -81.8(3) . . . . ?
C14B Fe1B C1B C2B -157.9(5) . . . . ?
C12B Fe1B C1B C2B 79.3(3) . . . . ?
C10B Fe1B C1B C2B 164.7(2) . . . . ?
C13B Fe1B C1B C2B 41.8(5) . . . . ?
C11B Fe1B C1B C2B 122.6(2) . . . . ?
C5B C1B C2B C3B 0.2(5) . . . . ?
Fe1B C1B C2B C3B 59.5(3) . . . . ?
C5B C1B C2B Fe1B -59.3(3) . . . . ?
C1B Fe1B C2B C3B -118.6(4) . . . . ?
C5B Fe1B C2B C3B -81.3(3) . . . . ?
C4B Fe1B C2B C3B -37.8(3) . . . . ?
C14B Fe1B C2B C3B 47.5(5) . . . . ?
C12B Fe1B C2B C3B 122.3(3) . . . . ?
C10B Fe1B C2B C3B -167.1(6) . . . . ?
C13B Fe1B C2B C3B 79.9(3) . . . . ?
C11B Fe1B C2B C3B 163.8(3) . . . . ?
C3B Fe1B C2B C1B 118.6(4) . . . . ?
C5B Fe1B C2B C1B 37.3(2) . . . . ?
C4B Fe1B C2B C1B 80.9(3) . . . . ?
C14B Fe1B C2B C1B 166.2(3) . . . . ?
C12B Fe1B C2B C1B -119.1(3) . . . . ?
C10B Fe1B C2B C1B -48.4(7) . . . . ?
C13B Fe1B C2B C1B -161.5(2) . . . . ?
C11B Fe1B C2B C1B -77.6(3) . . . . ?
C1B C2B C3B C4B 0.3(5) . . . . ?
Fe1B C2B C3B C4B 59.8(3) . . . . ?
C1B C2B C3B Fe1B -59.5(3) . . . . ?
C1B Fe1B C3B C4B -80.8(3) . . . . ?
C5B Fe1B C3B C4B -37.0(3) . . . . ?
C2B Fe1B C3B C4B -118.9(4) . . . . ?
C14B Fe1B C3B C4B 83.0(3) . . . . ?
C12B Fe1B C3B C4B 164.7(3) . . . . ?
C10B Fe1B C3B C4B 52.5(6) . . . . ?
C13B Fe1B C3B C4B 124.4(3) . . . . ?
C11B Fe1B C3B C4B -165.1(5) . . . . ?
C1B Fe1B C3B C2B 38.1(3) . . . . ?
C5B Fe1B C3B C2B 81.9(3) . . . . ?
C4B Fe1B C3B C2B 118.9(4) . . . . ?
C14B Fe1B C3B C2B -158.1(3) . . . . ?
C12B Fe1B C3B C2B -76.4(4) . . . . ?
C10B Fe1B C3B C2B 171.4(4) . . . . ?
C13B Fe1B C3B C2B -116.7(3) . . . . ?
C11B Fe1B C3B C2B -46.2(7) . . . . ?
C2B C3B C4B C5B -0.7(5) . . . . ?
Fe1B C3B C4B C5B 59.0(3) . . . . ?
C2B C3B C4B Fe1B -59.7(3) . . . . ?
C3B Fe1B C4B C5B -120.2(4) . . . . ?
C1B Fe1B C4B C5B -38.1(3) . . . . ?
C2B Fe1B C4B C5B -82.3(3) . . . . ?
C14B Fe1B C4B C5B 125.3(3) . . . . ?
C12B Fe1B C4B C5B -161.6(5) . . . . ?
C10B Fe1B C4B C5B 83.0(3) . . . . ?
C13B Fe1B C4B C5B 166.7(2) . . . . ?
C11B Fe1B C4B C5B 47.9(5) . . . . ?
C1B Fe1B C4B C3B 82.1(3) . . . . ?
C5B Fe1B C4B C3B 120.2(4) . . . . ?
C2B Fe1B C4B C3B 37.9(3) . . . . ?
C14B Fe1B C4B C3B -114.5(3) . . . . ?
C12B Fe1B C4B C3B -41.5(7) . . . . ?
C10B Fe1B C4B C3B -156.8(3) . . . . ?
C13B Fe1B C4B C3B -73.2(3) . . . . ?
C11B Fe1B C4B C3B 168.0(4) . . . . ?
C3B C4B C5B C1B 0.8(5) . . . . ?
Fe1B C4B C5B C1B 59.7(3) . . . . ?
C3B C4B C5B Fe1B -58.9(3) . . . . ?
C2B C1B C5B C4B -0.6(5) . . . . ?
Fe1B C1B C5B C4B -59.9(3) . . . . ?
C2B C1B C5B Fe1B 59.2(3) . . . . ?
C3B Fe1B C5B C4B 37.1(3) . . . . ?
C1B Fe1B C5B C4B 118.4(4) . . . . ?
C2B Fe1B C5B C4B 80.9(3) . . . . ?
C14B Fe1B C5B C4B -73.9(3) . . . . ?
C12B Fe1B C5B C4B 164.3(4) . . . . ?
C10B Fe1B C5B C4B -116.3(3) . . . . ?
C13B Fe1B C5B C4B -37.0(7) . . . . ?
C11B Fe1B C5B C4B -159.9(2) . . . . ?
C3B Fe1B C5B C1B -81.3(3) . . . . ?
C2B Fe1B C5B C1B -37.5(3) . . . . ?
C4B Fe1B C5B C1B -118.4(4) . . . . ?
C14B Fe1B C5B C1B 167.6(2) . . . . ?
C12B Fe1B C5B C1B 45.9(5) . . . . ?
C10B Fe1B C5B C1B 125.2(3) . . . . ?
C13B Fe1B C5B C1B -155.4(5) . . . . ?
C11B Fe1B C5B C1B 81.6(3) . . . . ?
C3B Fe1B C10B C14B 42.9(5) . . . . ?
C1B Fe1B C10B C14B 164.8(2) . . . . ?
C5B Fe1B C10B C14B 123.0(3) . . . . ?
C2B Fe1B C10B C14B -157.3(6) . . . . ?
C4B Fe1B C10B C14B 80.1(3) . . . . ?
C12B Fe1B C10B C14B -81.1(3) . . . . ?
C13B Fe1B C10B C14B -37.3(2) . . . . ?
C11B Fe1B C10B C14B -120.0(3) . . . . ?
C3B Fe1B C10B C11B 162.9(4) . . . . ?
C1B Fe1B C10B C11B -75.2(3) . . . . ?
C5B Fe1B C10B C11B -117.0(2) . . . . ?
C2B Fe1B C10B C11B -37.3(7) . . . . ?
C4B Fe1B C10B C11B -159.9(2) . . . . ?
C14B Fe1B C10B C11B 120.0(3) . . . . ?
C12B Fe1B C10B C11B 38.9(2) . . . . ?
C13B Fe1B C10B C11B 82.7(2) . . . . ?
C3B Fe1B C10B C15B -77.9(6) . . . . ?
C1B Fe1B C10B C15B 44.0(4) . . . . ?
C5B Fe1B C10B C15B 2.3(4) . . . . ?
C2B Fe1B C10B C15B 81.9(7) . . . . ?
C4B Fe1B C10B C15B -40.7(4) . . . . ?
C14B Fe1B C10B C15B -120.8(4) . . . . ?
C12B Fe1B C10B C15B 158.1(4) . . . . ?
C13B Fe1B C10B C15B -158.1(4) . . . . ?
C11B Fe1B C10B C15B 119.2(4) . . . . ?
C14B C10B C11B C12B -0.6(4) . . . . ?
C15B C10B C11B C12B 176.4(3) . . . . ?
Fe1B C10B C11B C12B -59.6(2) . . . . ?
C14B C10B C11B Si1B -179.7(3) . . . . ?
C15B C10B C11B Si1B -2.7(5) . . . . ?
Fe1B C10B C11B Si1B 121.3(3) . . . . ?
C14B C10B C11B Fe1B 59.0(3) . . . . ?
C15B C10B C11B Fe1B -124.0(3) . . . . ?
C24B Si1B C11B C12B 146.1(3) . . . . ?
C25B Si1B C11B C12B -91.7(4) . . . . ?
C26B Si1B C11B C12B 26.6(4) . . . . ?
C24B Si1B C11B C10B -35.0(4) . . . . ?
C25B Si1B C11B C10B 87.2(4) . . . . ?
C26B Si1B C11B C10B -154.5(3) . . . . ?
C24B Si1B C11B Fe1B 57.6(3) . . . . ?
C25B Si1B C11B Fe1B 179.8(2) . . . . ?
C26B Si1B C11B Fe1B -61.9(3) . . . . ?
C3B Fe1B C11B C12B -39.6(7) . . . . ?
C1B Fe1B C11B C12B -117.1(2) . . . . ?
C5B Fe1B C11B C12B -159.9(2) . . . . ?
C2B Fe1B C11B C12B -74.8(3) . . . . ?
C4B Fe1B C11B C12B 165.6(4) . . . . ?
C14B Fe1B C11B C12B 80.1(2) . . . . ?
C10B Fe1B C11B C12B 117.3(3) . . . . ?
C13B Fe1B C11B C12B 36.7(2) . . . . ?
C3B Fe1B C11B C10B -156.9(6) . . . . ?
C1B Fe1B C11B C10B 125.6(2) . . . . ?
C5B Fe1B C11B C10B 82.9(3) . . . . ?
C2B Fe1B C11B C10B 168.0(3) . . . . ?
C4B Fe1B C11B C10B 48.3(5) . . . . ?
C14B Fe1B C11B C10B -37.2(2) . . . . ?
C12B Fe1B C11B C10B -117.3(3) . . . . ?
C13B Fe1B C11B C10B -80.5(2) . . . . ?
C3B Fe1B C11B Si1B 78.4(7) . . . . ?
C1B Fe1B C11B Si1B 0.9(3) . . . . ?
C5B Fe1B C11B Si1B -41.8(3) . . . . ?
C2B Fe1B C11B Si1B 43.3(3) . . . . ?
C4B Fe1B C11B Si1B -76.4(5) . . . . ?
C14B Fe1B C11B Si1B -161.9(3) . . . . ?
C12B Fe1B C11B Si1B 118.0(3) . . . . ?
C10B Fe1B C11B Si1B -124.7(3) . . . . ?
C13B Fe1B C11B Si1B 154.8(3) . . . . ?
C10B C11B C12B C13B 0.8(4) . . . . ?
Si1B C11B C12B C13B 179.9(3) . . . . ?
Fe1B C11B C12B C13B -58.9(3) . . . . ?
C10B C11B C12B Fe1B 59.6(2) . . . . ?
Si1B C11B C12B Fe1B -121.3(3) . . . . ?
C3B Fe1B C12B C13B -73.3(3) . . . . ?
C1B Fe1B C12B C13B -157.0(2) . . . . ?
C5B Fe1B C12B C13B 169.7(4) . . . . ?
C2B Fe1B C12B C13B -114.8(3) . . . . ?
C4B Fe1B C12B C13B -42.1(6) . . . . ?
C14B Fe1B C12B C13B 37.8(2) . . . . ?
C10B Fe1B C12B C13B 81.8(2) . . . . ?
C11B Fe1B C12B C13B 120.7(3) . . . . ?
C3B Fe1B C12B C11B 166.0(2) . . . . ?
C1B Fe1B C12B C11B 82.3(3) . . . . ?
C5B Fe1B C12B C11B 49.0(5) . . . . ?
C2B Fe1B C12B C11B 124.5(2) . . . . ?
C4B Fe1B C12B C11B -162.9(5) . . . . ?
C14B Fe1B C12B C11B -83.0(2) . . . . ?
C10B Fe1B C12B C11B -39.0(2) . . . . ?
C13B Fe1B C12B C11B -120.7(3) . . . . ?
C11B C12B C13B C14B -0.6(5) . . . . ?
Fe1B C12B C13B C14B -59.5(3) . . . . ?
C11B C12B C13B Fe1B 58.9(3) . . . . ?
C3B Fe1B C13B C14B -116.9(3) . . . . ?
C1B Fe1B C13B C14B 171.6(4) . . . . ?
C5B Fe1B C13B C14B -48.7(6) . . . . ?
C2B Fe1B C13B C14B -158.5(2) . . . . ?
C4B Fe1B C13B C14B -76.7(3) . . . . ?
C12B Fe1B C13B C14B 118.8(3) . . . . ?
C10B Fe1B C13B C14B 37.6(2) . . . . ?
C11B Fe1B C13B C14B 81.7(2) . . . . ?
C3B Fe1B C13B C12B 124.3(3) . . . . ?
C1B Fe1B C13B C12B 52.8(5) . . . . ?
C5B Fe1B C13B C12B -167.5(5) . . . . ?
C2B Fe1B C13B C12B 82.7(3) . . . . ?
C4B Fe1B C13B C12B 164.5(3) . . . . ?
C14B Fe1B C13B C12B -118.8(3) . . . . ?
C10B Fe1B C13B C12B -81.2(2) . . . . ?
C11B Fe1B C13B C12B -37.1(2) . . . . ?
C12B C13B C14B C10B 0.2(5) . . . . ?
Fe1B C13B C14B C10B -59.3(3) . . . . ?
C12B C13B C14B Fe1B 59.5(3) . . . . ?
C11B C10B C14B C13B 0.3(4) . . . . ?
C15B C10B C14B C13B -176.7(4) . . . . ?
Fe1B C10B C14B C13B 59.5(3) . . . . ?
C11B C10B C14B Fe1B -59.2(2) . . . . ?
C15B C10B C14B Fe1B 123.9(4) . . . . ?
C3B Fe1B C14B C13B 79.6(3) . . . . ?
C1B Fe1B C14B C13B -167.5(5) . . . . ?
C5B Fe1B C14B C13B 162.8(3) . . . . ?
C2B Fe1B C14B C13B 46.3(5) . . . . ?
C4B Fe1B C14B C13B 122.1(3) . . . . ?
C12B Fe1B C14B C13B -37.9(3) . . . . ?
C10B Fe1B C14B C13B -119.6(3) . . . . ?
C11B Fe1B C14B C13B -82.1(3) . . . . ?
C3B Fe1B C14B C10B -160.8(3) . . . . ?
C1B Fe1B C14B C10B -47.9(7) . . . . ?
C5B Fe1B C14B C10B -77.6(3) . . . . ?
C2B Fe1B C14B C10B 165.9(4) . . . . ?
C4B Fe1B C14B C10B -118.3(3) . . . . ?
C12B Fe1B C14B C10B 81.7(3) . . . . ?
C13B Fe1B C14B C10B 119.6(3) . . . . ?
C11B Fe1B C14B C10B 37.5(2) . . . . ?
C14B C10B C15B O16B 121.9(4) . . . . ?
C11B C10B C15B O16B -54.6(4) . . . . ?
Fe1B C10B C15B O16B -146.1(2) . . . . ?
C14B C10B C15B O20B 2.1(5) . . . . ?
C11B C10B C15B O20B -174.4(3) . . . . ?
Fe1B C10B C15B O20B 94.2(3) . . . . ?
O20B C15B O16B C17B -62.8(3) . . . . ?
C10B C15B O16B C17B 178.6(3) . . . . ?
C15B O16B C17B C21B -177.0(3) . . . . ?
C15B O16B C17B C18B 59.2(3) . . . . ?
O16B C17B C18B C19B -53.8(4) . . . . ?
C21B C17B C18B C19B -173.9(4) . . . . ?
C17B C18B C19B O20B 52.9(5) . . . . ?
O16B C15B O20B C19B 61.0(4) . . . . ?
C10B C15B O20B C19B 178.8(3) . . . . ?
C18B C19B O20B C15B -56.4(4) . . . . ?
O16B C17B C21B O22B 81.9(4) . . . . ?
C18B C17B C21B O22B -157.3(4) . . . . ?
C17B C21B O22B C23B -173.6(4) . . . . ?
