#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/57/2225745.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2225745
loop_
_publ_author_name
'Gallagher, John F.'
'Alley, Steven'
'Lough, Alan J.'
_publ_section_title
;
 2-Ferrocenyl-N-(6-methyl-2-pyridyl)benzamide
;
_journal_coeditor_code           TK2637
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m396
_journal_paper_doi               10.1107/S1600536810008342
_journal_volume                  66
_journal_year                    2010
_chemical_formula_analytical     'C23 H20 Fe N2 O'
_chemical_formula_iupac          '[Fe (C5 H5) (C18 H15 N2 O)]'
_chemical_formula_moiety         'C23 H20 Fe N2 O'
_chemical_formula_structural     'C23 H20 Fe N2 O'
_chemical_formula_sum            'C23 H20 Fe N2 O'
_chemical_formula_weight         396.26
_chemical_name_common            'o-6-picoline derivative'
_chemical_name_systematic
;
2-Ferrocenyl-N-(6-methyl-2-pyridyl)benzamide
;
_space_group_IT_number           161
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            36
_cell_length_a                   22.8234(9)
_cell_length_b                   22.8234(9)
_cell_length_c                   36.9342(15)
_cell_measurement_reflns_used    7571
_cell_measurement_temperature    150.0(10)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.5
_cell_volume                     16661.7(11)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD Server software (Nonius, 1997)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PREP8 (Ferguson, 1998)'
_computing_structure_refinement
'SHELXL97 (Sheldrick, 2008) and SORTX (McArdle, 1995)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150.0(10)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_method       'φ, ω scans with κ offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.085
_diffrn_reflns_av_sigmaI/netI    0.089
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            16925
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         2.78
_diffrn_standards_number         6725
_exptl_absorpt_coefficient_mu    0.829
_exptl_absorpt_correction_T_max  0.851
_exptl_absorpt_correction_T_min  0.788
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_description       block
_exptl_crystal_F_000             7416
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.32
_refine_ls_abs_structure_details 'Flack (1983), 2941 Friedel pairs'
_refine_ls_abs_structure_Flack   0.016(18)
_refine_ls_extinction_coef       0.000083(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         6243
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0471
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0293P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0855
_refine_ls_wR_factor_ref         0.0987
_reflns_number_gt                4606
_reflns_number_total             6243
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            tk2637.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' 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_original_sg_symbol_H-M      'R 3 c'
_cod_database_code               2225745
_cod_database_fobs_code          2225745
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x+y, y, z+1/2'
'x, x-y, z+1/2'
'-y, -x, z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+5/6'
'x+2/3, x-y+1/3, z+5/6'
'-y+2/3, -x+1/3, z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+7/6'
'x+1/3, x-y+2/3, z+7/6'
'-y+1/3, -x+2/3, z+7/6'
loop_
_atom_site_type_symbol
_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
Fe Fe1 0.50804(4) -0.14058(4) 0.366994(17) 0.03041(18) Uani d . 1 . .
O O1A 0.57964(17) 0.06331(18) 0.46101(8) 0.0400(9) Uani d . 1 . .
C C1A 0.5487(2) 0.0564(2) 0.43285(12) 0.0307(12) Uani d . 1 . .
N N1A 0.5742(2) 0.1010(2) 0.40451(10) 0.0329(10) Uani d . 1 . .
C C2A 0.6361(2) 0.1619(2) 0.40334(13) 0.0304(11) Uani d . 1 . .
C C3A 0.6777(3) 0.1920(3) 0.43291(14) 0.0402(13) Uani d . 1 . .
C C4A 0.7357(3) 0.2530(3) 0.42786(15) 0.0463(14) Uani d . 1 . .
C C5A 0.7516(3) 0.2829(3) 0.39425(16) 0.0479(15) Uani d . 1 . .
C C6A 0.7084(3) 0.2492(3) 0.36536(14) 0.0364(12) Uani d . 1 . .
N N6A 0.6509(2) 0.1895(2) 0.36968(10) 0.0325(10) Uani d . 1 . .
C C7A 0.7260(3) 0.2778(3) 0.32778(14) 0.0483(15) Uani d . 1 . .
C C11A 0.5034(2) -0.0544(2) 0.37597(12) 0.0295(11) Uani d . 1 . .
C C12A 0.5684(2) -0.0443(3) 0.38589(13) 0.0359(12) Uani d . 1 . .
C C13A 0.5978(2) -0.0558(3) 0.35475(12) 0.0343(12) Uani d . 1 . .
C C14A 0.5515(3) -0.0723(2) 0.32600(13) 0.0371(13) Uani d . 1 . .
C C15A 0.4937(3) -0.0716(2) 0.33915(13) 0.0334(11) Uani d . 1 . .
C C21A 0.4454(3) -0.2125(3) 0.40302(17) 0.0564(17) Uani d . 1 . .
C C22A 0.5093(3) -0.2068(3) 0.40364(15) 0.0520(16) Uani d . 1 . .
C C23A 0.5234(3) -0.2213(3) 0.36932(15) 0.0438(14) Uani d . 1 . .
C C24A 0.4697(3) -0.2356(3) 0.34657(15) 0.0463(15) Uani d . 1 . .
C C25A 0.4201(3) -0.2311(3) 0.3679(2) 0.0579(17) Uani d . 1 . .
C C31A 0.4549(2) -0.0484(2) 0.40025(12) 0.0304(11) Uani d . 1 . .
C C32A 0.4772(2) -0.0007(2) 0.42779(12) 0.0313(12) Uani d . 1 . .
C C33A 0.4314(3) -0.0013(3) 0.45290(13) 0.0386(13) Uani d . 1 . .
C C34A 0.3634(3) -0.0454(3) 0.44892(14) 0.0420(14) Uani d . 1 . .
C C35A 0.3401(3) -0.0903(3) 0.42023(13) 0.0427(14) Uani d . 1 . .
C C36A 0.3853(2) -0.0928(3) 0.39645(13) 0.0351(12) Uani d . 1 . .
Fe Fe2 0.75675(4) 0.24247(4) 0.20017(2) 0.0447(2) Uani d . 1 . .
O O1B 0.59914(18) 0.03559(17) 0.26183(8) 0.0401(9) Uani d . 1 . .
C C1B 0.6231(3) 0.0788(2) 0.28568(12) 0.0337(12) Uani d . 1 . .
N N1B 0.5843(2) 0.0959(2) 0.30677(10) 0.0327(10) Uani d . 1 . .
C C2B 0.5134(3) 0.0664(2) 0.30552(13) 0.0325(12) Uani d . 1 . .
C C3B 0.4736(3) 0.0285(3) 0.27629(13) 0.0395(13) Uani d . 1 . .
C C4B 0.4048(3) 0.0016(3) 0.27882(13) 0.0435(14) Uani d . 1 . .
C C5B 0.3770(3) 0.0133(3) 0.30940(13) 0.0437(14) Uani d . 1 . .
C C6B 0.4198(3) 0.0534(3) 0.33658(13) 0.0370(13) Uani d . 1 . .
N N6B 0.4872(2) 0.0781(2) 0.33541(10) 0.0310(10) Uani d . 1 . .
C C7B 0.3923(3) 0.0691(3) 0.36966(13) 0.0444(14) Uani d . 1 . .
C C11B 0.7250(3) 0.1543(3) 0.22829(13) 0.0360(12) Uani d . 1 . .
C C12B 0.7609(3) 0.1553(3) 0.19618(14) 0.0408(13) Uani d . 1 . .
C C13B 0.7272(3) 0.1624(3) 0.16588(15) 0.0509(15) Uani d . 1 . .
C C14B 0.6697(3) 0.1647(3) 0.17836(14) 0.0488(15) Uani d . 1 . .
C C15B 0.6687(3) 0.1612(3) 0.21681(13) 0.0369(13) Uani d . 1 . .
C C21B 0.8174(3) 0.3209(3) 0.23378(19) 0.0610(18) Uani d . 1 . .
C C22B 0.8532(3) 0.3239(3) 0.20214(18) 0.0612(18) Uani d . 1 . .
C C23B 0.7597(3) 0.3296(3) 0.1862(3) 0.078(2) Uani d . 1 . .
C C24B 0.8179(3) 0.3297(3) 0.1727(2) 0.069(2) Uani d . 1 . .
C C25B 0.7593(4) 0.3239(3) 0.2240(3) 0.076(2) Uani d . 1 . .
C C31B 0.7450(3) 0.1491(3) 0.26582(13) 0.0366(13) Uani d . 1 . .
C C32B 0.6971(3) 0.1165(3) 0.29373(12) 0.0344(12) Uani d . 1 . .
C C33B 0.7189(3) 0.1147(3) 0.32885(14) 0.0396(13) Uani d . 1 . .
C C34B 0.7865(3) 0.1428(3) 0.33625(14) 0.0445(15) Uani d . 1 . .
C C35B 0.8341(3) 0.1738(3) 0.30914(15) 0.0493(15) Uani d . 1 . .
C C36B 0.8138(3) 0.1777(3) 0.27450(14) 0.0423(13) Uani d . 1 . .
H H1A 0.5490 0.0901 0.3849 0.040 Uiso calc R 1 . .
H H3A 0.6665 0.1710 0.4560 0.048 Uiso calc R 1 . .
H H4A 0.7651 0.2747 0.4477 0.056 Uiso calc R 1 . .
H H5A 0.7912 0.3257 0.3908 0.058 Uiso calc R 1 . .
H H7A1 0.7411 0.2517 0.3134 0.072 Uiso calc R 1 . .
H H7A2 0.7623 0.3252 0.3290 0.072 Uiso calc R 1 . .
H H7A3 0.6860 0.2754 0.3164 0.072 Uiso calc R 1 . .
H H12A 0.5884 -0.0319 0.4092 0.043 Uiso calc R 1 . .
H H13A 0.6407 -0.0529 0.3535 0.041 Uiso calc R 1 . .
H H14A 0.5580 -0.0822 0.3019 0.045 Uiso calc R 1 . .
H H15A 0.4548 -0.0812 0.3253 0.040 Uiso calc R 1 . .
H H21A 0.4233 -0.2050 0.4228 0.068 Uiso calc R 1 . .
H H22A 0.5382 -0.1951 0.4241 0.062 Uiso calc R 1 . .
H H23A 0.5635 -0.2215 0.3625 0.053 Uiso calc R 1 . .
H H24A 0.4665 -0.2463 0.3215 0.056 Uiso calc R 1 . .
H H25A 0.3772 -0.2394 0.3596 0.069 Uiso calc R 1 . .
H H33A 0.4474 0.0290 0.4729 0.046 Uiso calc R 1 . .
H H34A 0.3323 -0.0450 0.4659 0.050 Uiso calc R 1 . .
H H35A 0.2929 -0.1194 0.4169 0.051 Uiso calc R 1 . .
H H36A 0.3691 -0.1250 0.3773 0.042 Uiso calc R 1 . .
H H1B 0.6060 0.1285 0.3226 0.039 Uiso calc R 1 . .
H H3B 0.4935 0.0216 0.2553 0.047 Uiso calc R 1 . .
H H4B 0.3763 -0.0252 0.2596 0.052 Uiso calc R 1 . .
H H5B 0.3294 -0.0058 0.3116 0.052 Uiso calc R 1 . .
H H7B1 0.4103 0.0588 0.3913 0.067 Uiso calc R 1 . .
H H7B2 0.3428 0.0416 0.3696 0.067 Uiso calc R 1 . .
H H7B3 0.4058 0.1171 0.3697 0.067 Uiso calc R 1 . .
H H12B 0.8007 0.1519 0.1954 0.049 Uiso calc R 1 . .
H H13B 0.7407 0.1651 0.1413 0.061 Uiso calc R 1 . .
H H14B 0.6374 0.1680 0.1636 0.059 Uiso calc R 1 . .
H H15B 0.6364 0.1631 0.2322 0.044 Uiso calc R 1 . .
H H21B 0.8304 0.3174 0.2578 0.073 Uiso calc R 1 . .
H H22B 0.8939 0.3223 0.2010 0.073 Uiso calc R 1 . .
H H23B 0.7266 0.3328 0.1721 0.093 Uiso calc R 1 . .
H H24B 0.8307 0.3332 0.1480 0.083 Uiso calc R 1 . .
H H25B 0.7261 0.3224 0.2401 0.092 Uiso calc R 1 . .
H H33B 0.6866 0.0939 0.3477 0.047 Uiso calc R 1 . .
H H34B 0.8008 0.1410 0.3602 0.053 Uiso calc R 1 . .
H H35B 0.8809 0.1924 0.3144 0.059 Uiso calc R 1 . .
H H36B 0.8469 0.2001 0.2562 0.051 Uiso calc R 1 . .
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
C24A Fe1 C25A . . 40.9(2) ?
C24A Fe1 C15A . . 119.1(2) ?
C25A Fe1 C15A . . 109.5(2) ?
C24A Fe1 C14A . . 109.0(2) ?
C25A Fe1 C14A . . 130.0(3) ?
C15A Fe1 C14A . . 40.51(19) ?
C24A Fe1 C21A . . 68.3(3) ?
C25A Fe1 C21A . . 40.1(2) ?
C15A Fe1 C21A . . 129.1(2) ?
C14A Fe1 C21A . . 167.5(3) ?
C24A Fe1 C22A . . 67.3(2) ?
C25A Fe1 C22A . . 67.0(3) ?
C15A Fe1 C22A . . 166.9(2) ?
C14A Fe1 C22A . . 151.3(2) ?
C21A Fe1 C22A . . 40.1(2) ?
C24A Fe1 C23A . . 39.7(2) ?
C25A Fe1 C23A . . 67.1(2) ?
C15A Fe1 C23A . . 152.1(2) ?
C14A Fe1 C23A . . 118.9(2) ?
C21A Fe1 C23A . . 67.3(2) ?
C22A Fe1 C23A . . 39.7(2) ?
C24A Fe1 C13A . . 128.3(2) ?
C25A Fe1 C13A . . 167.4(2) ?
C15A Fe1 C13A . . 68.2(2) ?
C14A Fe1 C13A . . 40.40(19) ?
C21A Fe1 C13A . . 150.8(2) ?
C22A Fe1 C13A . . 118.0(2) ?
C23A Fe1 C13A . . 108.7(2) ?
C24A Fe1 C12A . . 166.2(2) ?
C25A Fe1 C12A . . 151.2(2) ?
C15A Fe1 C12A . . 67.9(2) ?
C14A Fe1 C12A . . 67.9(2) ?
C21A Fe1 C12A . . 117.8(2) ?
C22A Fe1 C12A . . 108.6(2) ?
C23A Fe1 C12A . . 128.9(2) ?
C13A Fe1 C12A . . 40.62(18) ?
C24A Fe1 C11A . . 151.9(2) ?
C25A Fe1 C11A . . 118.3(2) ?
C15A Fe1 C11A . . 40.12(18) ?
C14A Fe1 C11A . . 67.99(19) ?
C21A Fe1 C11A . . 108.3(2) ?
C22A Fe1 C11A . . 129.1(2) ?
C23A Fe1 C11A . . 166.9(2) ?
C13A Fe1 C11A . . 68.60(19) ?
C12A Fe1 C11A . . 40.87(19) ?
O1A C1A N1A . . 123.4(5) ?
O1A C1A C32A . . 121.5(4) ?
N1A C1A C32A . . 115.0(4) ?
C1A N1A C2A . . 127.1(4) ?
C1A N1A H1A . . 116.4 ?
C2A N1A H1A . . 116.4 ?
N6A C2A C3A . . 122.9(5) ?
N6A C2A N1A . . 112.4(4) ?
C3A C2A N1A . . 124.7(4) ?
C4A C3A C2A . . 118.1(5) ?
C4A C3A H3A . . 121.0 ?
C2A C3A H3A . . 121.0 ?
C3A C4A C5A . . 120.6(5) ?
C3A C4A H4A . . 119.7 ?
C5A C4A H4A . . 119.7 ?
C4A C5A C6A . . 118.6(5) ?
C4A C5A H5A . . 120.7 ?
C6A C5A H5A . . 120.7 ?
N6A C6A C5A . . 122.0(5) ?
N6A C6A C7A . . 117.6(5) ?
C5A C6A C7A . . 120.4(5) ?
C6A N6A C2A . . 117.9(4) ?
C6A C7A H7A1 . . 109.5 ?
C6A C7A H7A2 . . 109.5 ?
H7A1 C7A H7A2 . . 109.5 ?
C6A C7A H7A3 . . 109.5 ?
H7A1 C7A H7A3 . . 109.5 ?
H7A2 C7A H7A3 . . 109.5 ?
C15A C11A C12A . . 107.4(4) ?
C15A C11A C31A . . 126.3(5) ?
C12A C11A C31A . . 126.3(4) ?
C15A C11A Fe1 . . 69.6(3) ?
C12A C11A Fe1 . . 69.5(3) ?
C31A C11A Fe1 . . 125.9(3) ?
C13A C12A C11A . . 108.1(4) ?
C13A C12A Fe1 . . 69.6(3) ?
C11A C12A Fe1 . . 69.6(3) ?
C13A C12A H12A . . 126.0 ?
C11A C12A H12A . . 126.0 ?
Fe1 C12A H12A . . 126.4 ?
C14A C13A C12A . . 107.4(4) ?
C14A C13A Fe1 . . 69.6(3) ?
C12A C13A Fe1 . . 69.8(3) ?
C14A C13A H13A . . 126.3 ?
C12A C13A H13A . . 126.3 ?
Fe1 C13A H13A . . 125.9 ?
C13A C14A C15A . . 108.5(4) ?
C13A C14A Fe1 . . 70.0(3) ?
C15A C14A Fe1 . . 69.7(3) ?
C13A C14A H14A . . 125.8 ?
C15A C14A H14A . . 125.8 ?
Fe1 C14A H14A . . 126.1 ?
C11A C15A C14A . . 108.6(5) ?
C11A C15A Fe1 . . 70.3(3) ?
C14A C15A Fe1 . . 69.8(3) ?
C11A C15A H15A . . 125.7 ?
C14A C15A H15A . . 125.7 ?
Fe1 C15A H15A . . 125.8 ?
C25A C21A C22A . . 107.2(5) ?
C25A C21A Fe1 . . 69.9(3) ?
C22A C21A Fe1 . . 70.0(3) ?
C25A C21A H21A . . 126.4 ?
C22A C21A H21A . . 126.4 ?
Fe1 C21A H21A . . 125.4 ?
C23A C22A C21A . . 108.6(5) ?
C23A C22A Fe1 . . 70.2(3) ?
C21A C22A Fe1 . . 69.9(3) ?
C23A C22A H22A . . 125.7 ?
C21A C22A H22A . . 125.7 ?
Fe1 C22A H22A . . 125.7 ?
C24A C23A C22A . . 109.1(5) ?
C24A C23A Fe1 . . 69.8(3) ?
C22A C23A Fe1 . . 70.0(3) ?
C24A C23A H23A . . 125.5 ?
C22A C23A H23A . . 125.5 ?
Fe1 C23A H23A . . 126.3 ?
C23A C24A C25A . . 106.8(5) ?
C23A C24A Fe1 . . 70.5(3) ?
C25A C24A Fe1 . . 69.6(3) ?
C23A C24A H24A . . 126.6 ?
C25A C24A H24A . . 126.6 ?
Fe1 C24A H24A . . 124.9 ?
C21A C25A C24A . . 108.3(6) ?
C21A C25A Fe1 . . 70.1(4) ?
C24A C25A Fe1 . . 69.5(3) ?
C21A C25A H25A . . 125.8 ?
C24A C25A H25A . . 125.8 ?
Fe1 C25A H25A . . 126.2 ?
C32A C31A C36A . . 118.6(4) ?
C32A C31A C11A . . 121.2(4) ?
C36A C31A C11A . . 120.1(4) ?
C31A C32A C33A . . 120.1(5) ?
C31A C32A C1A . . 125.7(4) ?
C33A C32A C1A . . 114.1(4) ?
C34A C33A C32A . . 120.3(5) ?
C34A C33A H33A . . 119.8 ?
C32A C33A H33A . . 119.8 ?
C33A C34A C35A . . 120.0(5) ?
C33A C34A H34A . . 120.0 ?
C35A C34A H34A . . 120.0 ?
C36A C35A C34A . . 120.1(5) ?
C36A C35A H35A . . 120.0 ?
C34A C35A H35A . . 120.0 ?
C35A C36A C31A . . 120.6(5) ?
C35A C36A H36A . . 119.7 ?
C31A C36A H36A . . 119.7 ?
C23B Fe2 C25B . . 40.5(3) ?
C23B Fe2 C15B . . 120.4(2) ?
C25B Fe2 C15B . . 105.5(2) ?
C23B Fe2 C24B . . 40.8(2) ?
C25B Fe2 C24B . . 68.3(3) ?
C15B Fe2 C24B . . 157.3(3) ?
C23B Fe2 C13B . . 123.8(3) ?
C25B Fe2 C13B . . 159.1(3) ?
C15B Fe2 C13B . . 68.7(2) ?
C24B Fe2 C13B . . 108.9(3) ?
C23B Fe2 C12B . . 160.7(3) ?
C25B Fe2 C12B . . 158.1(3) ?
C15B Fe2 C12B . . 68.9(2) ?
C24B Fe2 C12B . . 124.9(3) ?
C13B Fe2 C12B . . 40.5(2) ?
C23B Fe2 C21B . . 67.6(3) ?
C25B Fe2 C21B . . 40.4(3) ?
C15B Fe2 C21B . . 122.9(2) ?
C24B Fe2 C21B . . 67.3(3) ?
C13B Fe2 C21B . . 159.4(3) ?
C12B Fe2 C21B . . 123.7(3) ?
C23B Fe2 C11B . . 156.5(3) ?
C25B Fe2 C11B . . 120.9(3) ?
C15B Fe2 C11B . . 41.15(19) ?
C24B Fe2 C11B . . 160.8(2) ?
C13B Fe2 C11B . . 68.8(2) ?
C12B Fe2 C11B . . 41.07(19) ?
C21B Fe2 C11B . . 107.7(2) ?
C23B Fe2 C22B . . 68.0(3) ?
C25B Fe2 C22B . . 68.2(3) ?
C15B Fe2 C22B . . 159.9(2) ?
C24B Fe2 C22B . . 40.0(2) ?
C13B Fe2 C22B . . 123.9(3) ?
C12B Fe2 C22B . . 109.5(2) ?
C21B Fe2 C22B . . 40.2(2) ?
C11B Fe2 C22B . . 124.4(3) ?
C23B Fe2 C14B . . 107.0(3) ?
C25B Fe2 C14B . . 122.3(3) ?
C15B Fe2 C14B . . 40.73(19) ?
C24B Fe2 C14B . . 122.8(3) ?
C13B Fe2 C14B . . 40.4(2) ?
C12B Fe2 C14B . . 68.1(2) ?
C21B Fe2 C14B . . 159.0(2) ?
C11B Fe2 C14B . . 68.6(2) ?
C22B Fe2 C14B . . 158.8(2) ?
O1B C1B N1B . . 122.9(5) ?
O1B C1B C32B . . 121.8(4) ?
N1B C1B C32B . . 115.3(4) ?
C1B N1B C2B . . 126.5(4) ?
C1B N1B H1B . . 116.7 ?
C2B N1B H1B . . 116.7 ?
N6B C2B C3B . . 122.7(5) ?
N6B C2B N1B . . 113.4(4) ?
C3B C2B N1B . . 123.9(4) ?
C4B C3B C2B . . 117.9(5) ?
C4B C3B H3B . . 121.0 ?
C2B C3B H3B . . 121.0 ?
C3B C4B C5B . . 120.1(5) ?
C3B C4B H4B . . 120.0 ?
C5B C4B H4B . . 120.0 ?
C6B C5B C4B . . 118.6(5) ?
C6B C5B H5B . . 120.7 ?
C4B C5B H5B . . 120.7 ?
N6B C6B C5B . . 122.4(5) ?
N6B C6B C7B . . 117.0(4) ?
C5B C6B C7B . . 120.6(5) ?
C2B N6B C6B . . 118.1(4) ?
C6B C7B H7B1 . . 109.5 ?
C6B C7B H7B2 . . 109.5 ?
H7B1 C7B H7B2 . . 109.5 ?
C6B C7B H7B3 . . 109.5 ?
H7B1 C7B H7B3 . . 109.5 ?
H7B2 C7B H7B3 . . 109.5 ?
C15B C11B C12B . . 106.8(4) ?
C15B C11B C31B . . 127.9(4) ?
C12B C11B C31B . . 125.2(5) ?
C15B C11B Fe2 . . 68.8(3) ?
C12B C11B Fe2 . . 69.3(3) ?
C31B C11B Fe2 . . 125.5(4) ?
C13B C12B C11B . . 108.4(5) ?
C13B C12B Fe2 . . 69.7(3) ?
C11B C12B Fe2 . . 69.6(3) ?
C13B C12B H12B . . 125.8 ?
C11B C12B H12B . . 125.8 ?
Fe2 C12B H12B . . 126.5 ?
C12B C13B C14B . . 108.3(5) ?
C12B C13B Fe2 . . 69.9(3) ?
C14B C13B Fe2 . . 70.3(3) ?
C12B C13B H13B . . 125.8 ?
C14B C13B H13B . . 125.8 ?
Fe2 C13B H13B . . 125.6 ?
C13B C14B C15B . . 108.2(5) ?
C13B C14B Fe2 . . 69.3(3) ?
C15B C14B Fe2 . . 68.8(3) ?
C13B C14B H14B . . 125.9 ?
C15B C14B H14B . . 125.9 ?
Fe2 C14B H14B . . 127.6 ?
C14B C15B C11B . . 108.2(5) ?
C14B C15B Fe2 . . 70.5(3) ?
C11B C15B Fe2 . . 70.1(3) ?
C14B C15B H15B . . 125.9 ?
C11B C15B H15B . . 125.9 ?
Fe2 C15B H15B . . 125.1 ?
C22B C21B C25B . . 108.8(7) ?
C22B C21B Fe2 . . 70.2(4) ?
C25B C21B Fe2 . . 69.2(4) ?
C22B C21B H21B . . 125.6 ?
C25B C21B H21B . . 125.6 ?
Fe2 C21B H21B . . 126.5 ?
C24B C22B C21B . . 107.7(6) ?
C24B C22B Fe2 . . 69.6(4) ?
C21B C22B Fe2 . . 69.6(4) ?
C24B C22B H22B . . 126.2 ?
C21B C22B H22B . . 126.2 ?
Fe2 C22B H22B . . 126.2 ?
C25B C23B C24B . . 108.2(7) ?
C25B C23B Fe2 . . 70.1(4) ?
C24B C23B Fe2 . . 70.3(4) ?
C25B C23B H23B . . 125.9 ?
C24B C23B H23B . . 125.9 ?
Fe2 C23B H23B . . 125.4 ?
C22B C24B C23B . . 108.0(7) ?
C22B C24B Fe2 . . 70.5(4) ?
C23B C24B Fe2 . . 68.9(4) ?
C22B C24B H24B . . 126.0 ?
C23B C24B H24B . . 126.0 ?
Fe2 C24B H24B . . 126.2 ?
C23B C25B C21B . . 107.3(6) ?
C23B C25B Fe2 . . 69.4(4) ?
C21B C25B Fe2 . . 70.3(4) ?
C23B C25B H25B . . 126.4 ?
C21B C25B H25B . . 126.4 ?
Fe2 C25B H25B . . 125.5 ?
C36B C31B C32B . . 118.0(5) ?
C36B C31B C11B . . 119.6(5) ?
C32B C31B C11B . . 122.4(5) ?
C33B C32B C31B . . 120.0(5) ?
C33B C32B C1B . . 119.0(4) ?
C31B C32B C1B . . 120.8(4) ?
C34B C33B C32B . . 120.3(5) ?
C34B C33B H33B . . 119.8 ?
C32B C33B H33B . . 119.8 ?
C33B C34B C35B . . 120.5(5) ?
C33B C34B H34B . . 119.7 ?
C35B C34B H34B . . 119.7 ?
C36B C35B C34B . . 120.0(5) ?
C36B C35B H35B . . 120.0 ?
C34B C35B H35B . . 120.0 ?
C35B C36B C31B . . 121.1(5) ?
C35B C36B H36B . . 119.4 ?
C31B C36B H36B . . 119.4 ?
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
Fe1 C11A . 2.048(5) ?
Fe1 C12A . 2.047(5) ?
Fe1 C13A . 2.045(5) ?
Fe1 C14A . 2.040(5) ?
Fe1 C15A . 2.039(5) ?
Fe1 C21A . 2.040(6) ?
Fe1 C22A . 2.040(5) ?
Fe1 C23A . 2.043(5) ?
Fe1 C24A . 2.035(5) ?
Fe1 C25A . 2.037(6) ?
O1A C1A . 1.222(5) ?
C1A N1A . 1.370(6) ?
C1A C32A . 1.506(7) ?
N1A C2A . 1.402(6) ?
N1A H1A . 0.8800 ?
C2A N6A . 1.357(6) ?
C2A C3A . 1.384(6) ?
C3A C4A . 1.372(7) ?
C3A H3A . 0.9500 ?
C4A C5A . 1.375(7) ?
C4A H4A . 0.9500 ?
C5A C6A . 1.394(7) ?
C5A H5A . 0.9500 ?
C6A N6A . 1.349(6) ?
C6A C7A . 1.501(7) ?
C7A H7A1 . 0.9800 ?
C7A H7A2 . 0.9800 ?
C7A H7A3 . 0.9800 ?
C11A C15A . 1.402(6) ?
C11A C12A . 1.430(7) ?
C11A C31A . 1.483(6) ?
C12A C13A . 1.420(6) ?
C12A H12A . 0.9500 ?
C13A C14A . 1.410(7) ?
C13A H13A . 0.9500 ?
C14A C15A . 1.412(7) ?
C14A H14A . 0.9500 ?
C15A H15A . 0.9500 ?
C21A C25A . 1.397(8) ?
C21A C22A . 1.400(8) ?
C21A H21A . 0.9500 ?
C22A C23A . 1.388(7) ?
C22A H22A . 0.9500 ?
C23A C24A . 1.385(8) ?
C23A H23A . 0.9500 ?
C24A C25A . 1.423(8) ?
C24A H24A . 0.9500 ?
C25A H25A . 0.9500 ?
C31A C32A . 1.387(6) ?
C31A C36A . 1.400(7) ?
C32A C33A . 1.393(6) ?
C33A C34A . 1.372(7) ?
C33A H33A . 0.9500 ?
C34A C35A . 1.382(7) ?
C34A H34A . 0.9500 ?
C35A C36A . 1.378(6) ?
C35A H35A . 0.9500 ?
C36A H36A . 0.9500 ?
Fe2 C11B . 2.048(5) ?
Fe2 C12B . 2.044(5) ?
Fe2 C13B . 2.041(6) ?
Fe2 C14B . 2.054(6) ?
Fe2 C15B . 2.031(5) ?
Fe2 C21B . 2.045(7) ?
Fe2 C22B . 2.053(6) ?
Fe2 C23B . 2.023(6) ?
Fe2 C24B . 2.041(6) ?
Fe2 C25B . 2.031(7) ?
O1B C1B . 1.229(5) ?
C1B N1B . 1.373(6) ?
C1B C32B . 1.493(7) ?
N1B C2B . 1.409(6) ?
N1B H1B . 0.8800 ?
C2B N6B . 1.345(6) ?
C2B C3B . 1.398(7) ?
C3B C4B . 1.373(7) ?
C3B H3B . 0.9500 ?
C4B C5B . 1.386(7) ?
C4B H4B . 0.9500 ?
C5B C6B . 1.381(7) ?
C5B H5B . 0.9500 ?
C6B N6B . 1.348(6) ?
C6B C7B . 1.496(6) ?
C7B H7B1 . 0.9800 ?
C7B H7B2 . 0.9800 ?
C7B H7B3 . 0.9800 ?
C11B C15B . 1.434(7) ?
C11B C12B . 1.435(7) ?
C11B C31B . 1.483(7) ?
C12B C13B . 1.413(8) ?
C12B H12B . 0.9500 ?
C13B C14B . 1.415(8) ?
C13B H13B . 0.9500 ?
C14B C15B . 1.422(7) ?
C14B H14B . 0.9500 ?
C15B H15B . 0.9500 ?
C21B C22B . 1.407(8) ?
C21B C25B . 1.409(9) ?
C21B H21B . 0.9500 ?
C22B C24B . 1.399(9) ?
C22B H22B . 0.9500 ?
C23B C25B . 1.403(10) ?
C23B C24B . 1.417(9) ?
C23B H23B . 0.9500 ?
C24B H24B . 0.9500 ?
C25B H25B . 0.9500 ?
C31B C36B . 1.403(7) ?
C31B C32B . 1.413(7) ?
C32B C33B . 1.397(6) ?
C33B C34B . 1.371(8) ?
C33B H33B . 0.9500 ?
C34B C35B . 1.384(7) ?
C34B H34B . 0.9500 ?
C35B C36B . 1.379(7) ?
C35B H35B . 0.9500 ?
C36B H36B . 0.9500 ?
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
_geom_hbond_publ_flag
N1A H1A N6B . 0.88 2.24 3.113(5) 172 yes
N1B H1B N6A . 0.88 2.14 3.004(5) 167 yes
C3A H3A O1A . 0.95 2.26 2.853(7) 119 yes
C3B H3B O1B . 0.95 2.28 2.839(7) 117 yes
C7B H7B2 O1B 18_554 0.98 2.60 3.050(6) 108.3 yes
C7A H7A1 Cg1 . 0.98 2.78 3.688(7) 154 yes
C7B H7B1 Cg2 . 0.98 3.68 3.490(7) 140 yes
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
O1A C1A N1A C2A . . . . -3.8(7) ?
C32A C1A N1A C2A . . . . 173.0(4) ?
C1A N1A C2A N6A . . . . 171.1(4) ?
C1A N1A C2A C3A . . . . -9.6(8) ?
N6A C2A C3A C4A . . . . 1.4(8) ?
N1A C2A C3A C4A . . . . -177.8(5) ?
C2A C3A C4A C5A . . . . -0.1(8) ?
C3A C4A C5A C6A . . . . -1.5(8) ?
C4A C5A C6A N6A . . . . 2.0(8) ?
C4A C5A C6A C7A . . . . -176.2(5) ?
C5A C6A N6A C2A . . . . -0.8(7) ?
C7A C6A N6A C2A . . . . 177.4(4) ?
C3A C2A N6A C6A . . . . -0.9(7) ?
N1A C2A N6A C6A . . . . 178.4(4) ?
C24A Fe1 C11A C15A . . . . -51.7(5) ?
C25A Fe1 C11A C15A . . . . -87.2(4) ?
C14A Fe1 C11A C15A . . . . 37.5(3) ?
C21A Fe1 C11A C15A . . . . -129.7(3) ?
C22A Fe1 C11A C15A . . . . -169.5(3) ?
C23A Fe1 C11A C15A . . . . 161.8(9) ?
C13A Fe1 C11A C15A . . . . 81.2(3) ?
C12A Fe1 C11A C15A . . . . 118.7(4) ?
C24A Fe1 C11A C12A . . . . -170.4(4) ?
C25A Fe1 C11A C12A . . . . 154.1(3) ?
C15A Fe1 C11A C12A . . . . -118.7(4) ?
C14A Fe1 C11A C12A . . . . -81.2(3) ?
C21A Fe1 C11A C12A . . . . 111.6(3) ?
C22A Fe1 C11A C12A . . . . 71.8(4) ?
C23A Fe1 C11A C12A . . . . 43.1(10) ?
C13A Fe1 C11A C12A . . . . -37.5(3) ?
C24A Fe1 C11A C31A . . . . 69.0(6) ?
C25A Fe1 C11A C31A . . . . 33.5(5) ?
C15A Fe1 C11A C31A . . . . 120.7(6) ?
C14A Fe1 C11A C31A . . . . 158.2(5) ?
C21A Fe1 C11A C31A . . . . -9.0(5) ?
C22A Fe1 C11A C31A . . . . -48.8(5) ?
C23A Fe1 C11A C31A . . . . -77.5(11) ?
C13A Fe1 C11A C31A . . . . -158.1(5) ?
C12A Fe1 C11A C31A . . . . -120.6(5) ?
C15A C11A C12A C13A . . . . -0.3(5) ?
C31A C11A C12A C13A . . . . 179.3(5) ?
Fe1 C11A C12A C13A . . . . 59.2(3) ?
C15A C11A C12A Fe1 . . . . -59.5(3) ?
C31A C11A C12A Fe1 . . . . 120.1(5) ?
C24A Fe1 C12A C13A . . . . 41.4(11) ?
C25A Fe1 C12A C13A . . . . -172.5(5) ?
C15A Fe1 C12A C13A . . . . -81.8(3) ?
C14A Fe1 C12A C13A . . . . -37.9(3) ?
C21A Fe1 C12A C13A . . . . 154.4(3) ?
C22A Fe1 C12A C13A . . . . 111.7(3) ?
C23A Fe1 C12A C13A . . . . 72.1(4) ?
C11A Fe1 C12A C13A . . . . -119.4(4) ?
C24A Fe1 C12A C11A . . . . 160.8(9) ?
C25A Fe1 C12A C11A . . . . -53.1(6) ?
C15A Fe1 C12A C11A . . . . 37.6(3) ?
C14A Fe1 C12A C11A . . . . 81.5(3) ?
C21A Fe1 C12A C11A . . . . -86.2(3) ?
C22A Fe1 C12A C11A . . . . -128.9(3) ?
C23A Fe1 C12A C11A . . . . -168.5(3) ?
C13A Fe1 C12A C11A . . . . 119.4(4) ?
C11A C12A C13A C14A . . . . 0.5(6) ?
Fe1 C12A C13A C14A . . . . 59.7(4) ?
C11A C12A C13A Fe1 . . . . -59.2(3) ?
C24A Fe1 C13A C14A . . . . 73.1(4) ?
C25A Fe1 C13A C14A . . . . 44.7(12) ?
C15A Fe1 C13A C14A . . . . -37.5(3) ?
C21A Fe1 C13A C14A . . . . -170.2(4) ?
C22A Fe1 C13A C14A . . . . 155.3(3) ?
C23A Fe1 C13A C14A . . . . 113.0(3) ?
C12A Fe1 C13A C14A . . . . -118.5(4) ?
C11A Fe1 C13A C14A . . . . -80.7(3) ?
C24A Fe1 C13A C12A . . . . -168.4(3) ?
C25A Fe1 C13A C12A . . . . 163.2(10) ?
C15A Fe1 C13A C12A . . . . 81.0(3) ?
C14A Fe1 C13A C12A . . . . 118.5(4) ?
C21A Fe1 C13A C12A . . . . -51.7(6) ?
C22A Fe1 C13A C12A . . . . -86.2(4) ?
C23A Fe1 C13A C12A . . . . -128.5(3) ?
C11A Fe1 C13A C12A . . . . 37.8(3) ?
C12A C13A C14A C15A . . . . -0.5(6) ?
Fe1 C13A C14A C15A . . . . 59.3(3) ?
C12A C13A C14A Fe1 . . . . -59.8(3) ?
C24A Fe1 C14A C13A . . . . -127.5(3) ?
C25A Fe1 C14A C13A . . . . -168.5(3) ?
C15A Fe1 C14A C13A . . . . 119.6(4) ?
C21A Fe1 C14A C13A . . . . 157.6(10) ?
C22A Fe1 C14A C13A . . . . -50.3(6) ?
C23A Fe1 C14A C13A . . . . -85.2(3) ?
C12A Fe1 C14A C13A . . . . 38.1(3) ?
C11A Fe1 C14A C13A . . . . 82.4(3) ?
C24A Fe1 C14A C15A . . . . 112.9(3) ?
C25A Fe1 C14A C15A . . . . 71.9(4) ?
C21A Fe1 C14A C15A . . . . 38.0(12) ?
C22A Fe1 C14A C15A . . . . -169.9(4) ?
C23A Fe1 C14A C15A . . . . 155.2(3) ?
C13A Fe1 C14A C15A . . . . -119.6(4) ?
C12A Fe1 C14A C15A . . . . -81.5(3) ?
C11A Fe1 C14A C15A . . . . -37.2(3) ?
C12A C11A C15A C14A . . . . 0.0(5) ?
C31A C11A C15A C14A . . . . -179.6(4) ?
Fe1 C11A C15A C14A . . . . -59.4(3) ?
C12A C11A C15A Fe1 . . . . 59.5(3) ?
C31A C11A C15A Fe1 . . . . -120.2(5) ?
C13A C14A C15A C11A . . . . 0.3(6) ?
Fe1 C14A C15A C11A . . . . 59.8(3) ?
C13A C14A C15A Fe1 . . . . -59.5(4) ?
C24A Fe1 C15A C11A . . . . 154.9(3) ?
C25A Fe1 C15A C11A . . . . 111.0(3) ?
C14A Fe1 C15A C11A . . . . -119.6(4) ?
C21A Fe1 C15A C11A . . . . 70.3(4) ?
C22A Fe1 C15A C11A . . . . 38.7(11) ?
C23A Fe1 C15A C11A . . . . -171.3(4) ?
C13A Fe1 C15A C11A . . . . -82.2(3) ?
C12A Fe1 C15A C11A . . . . -38.3(3) ?
C24A Fe1 C15A C14A . . . . -85.5(4) ?
C25A Fe1 C15A C14A . . . . -129.4(3) ?
C21A Fe1 C15A C14A . . . . -170.1(3) ?
C22A Fe1 C15A C14A . . . . 158.3(10) ?
C23A Fe1 C15A C14A . . . . -51.7(6) ?
C13A Fe1 C15A C14A . . . . 37.4(3) ?
C12A Fe1 C15A C14A . . . . 81.3(3) ?
C11A Fe1 C15A C14A . . . . 119.6(4) ?
C24A Fe1 C21A C25A . . . . -37.8(4) ?
C15A Fe1 C21A C25A . . . . 72.7(4) ?
C14A Fe1 C21A C25A . . . . 41.7(12) ?
C22A Fe1 C21A C25A . . . . -117.9(5) ?
C23A Fe1 C21A C25A . . . . -80.8(4) ?
C13A Fe1 C21A C25A . . . . -168.8(4) ?
C12A Fe1 C21A C25A . . . . 155.9(3) ?
C11A Fe1 C21A C25A . . . . 112.4(4) ?
C24A Fe1 C21A C22A . . . . 80.1(4) ?
C25A Fe1 C21A C22A . . . . 117.9(5) ?
C15A Fe1 C21A C22A . . . . -169.4(3) ?
C14A Fe1 C21A C22A . . . . 159.6(10) ?
C23A Fe1 C21A C22A . . . . 37.1(3) ?
C13A Fe1 C21A C22A . . . . -50.9(6) ?
C12A Fe1 C21A C22A . . . . -86.2(4) ?
C11A Fe1 C21A C22A . . . . -129.6(4) ?
C25A C21A C22A C23A . . . . 0.4(7) ?
Fe1 C21A C22A C23A . . . . -59.8(4) ?
C25A C21A C22A Fe1 . . . . 60.2(4) ?
C24A Fe1 C22A C23A . . . . 36.7(3) ?
C25A Fe1 C22A C23A . . . . 81.3(4) ?
C15A Fe1 C22A C23A . . . . 158.6(9) ?
C14A Fe1 C22A C23A . . . . -51.5(6) ?
C21A Fe1 C22A C23A . . . . 119.5(5) ?
C13A Fe1 C22A C23A . . . . -85.9(4) ?
C12A Fe1 C22A C23A . . . . -129.2(3) ?
C11A Fe1 C22A C23A . . . . -170.2(3) ?
C24A Fe1 C22A C21A . . . . -82.7(4) ?
C25A Fe1 C22A C21A . . . . -38.2(4) ?
C15A Fe1 C22A C21A . . . . 39.1(12) ?
C14A Fe1 C22A C21A . . . . -171.0(4) ?
C23A Fe1 C22A C21A . . . . -119.5(5) ?
C13A Fe1 C22A C21A . . . . 154.6(4) ?
C12A Fe1 C22A C21A . . . . 111.4(4) ?
C11A Fe1 C22A C21A . . . . 70.4(4) ?
C21A C22A C23A C24A . . . . 0.6(7) ?
Fe1 C22A C23A C24A . . . . -59.1(4) ?
C21A C22A C23A Fe1 . . . . 59.6(4) ?
C25A Fe1 C23A C24A . . . . 39.2(4) ?
C15A Fe1 C23A C24A . . . . -49.5(6) ?
C14A Fe1 C23A C24A . . . . -85.2(4) ?
C21A Fe1 C23A C24A . . . . 82.8(4) ?
C22A Fe1 C23A C24A . . . . 120.3(5) ?
C13A Fe1 C23A C24A . . . . -128.1(3) ?
C12A Fe1 C23A C24A . . . . -169.0(3) ?
C11A Fe1 C23A C24A . . . . 156.0(8) ?
C24A Fe1 C23A C22A . . . . -120.3(5) ?
C25A Fe1 C23A C22A . . . . -81.1(4) ?
C15A Fe1 C23A C22A . . . . -169.8(5) ?
C14A Fe1 C23A C22A . . . . 154.6(4) ?
C21A Fe1 C23A C22A . . . . -37.5(4) ?
C13A Fe1 C23A C22A . . . . 111.6(4) ?
C12A Fe1 C23A C22A . . . . 70.7(4) ?
C11A Fe1 C23A C22A . . . . 35.7(11) ?
C22A C23A C24A C25A . . . . -1.3(6) ?
Fe1 C23A C24A C25A . . . . -60.5(4) ?
C22A C23A C24A Fe1 . . . . 59.2(4) ?
C25A Fe1 C24A C23A . . . . -117.3(5) ?
C15A Fe1 C24A C23A . . . . 156.0(3) ?
C14A Fe1 C24A C23A . . . . 112.8(4) ?
C21A Fe1 C24A C23A . . . . -80.3(4) ?
C22A Fe1 C24A C23A . . . . -36.8(3) ?
C13A Fe1 C24A C23A . . . . 71.8(4) ?
C12A Fe1 C24A C23A . . . . 38.4(11) ?
C11A Fe1 C24A C23A . . . . -168.7(4) ?
C15A Fe1 C24A C25A . . . . -86.7(4) ?
C14A Fe1 C24A C25A . . . . -129.9(4) ?
C21A Fe1 C24A C25A . . . . 37.1(4) ?
C22A Fe1 C24A C25A . . . . 80.6(4) ?
C23A Fe1 C24A C25A . . . . 117.3(5) ?
C13A Fe1 C24A C25A . . . . -170.9(4) ?
C12A Fe1 C24A C25A . . . . 155.8(9) ?
C11A Fe1 C24A C25A . . . . -51.3(6) ?
C22A C21A C25A C24A . . . . -1.2(7) ?
Fe1 C21A C25A C24A . . . . 59.1(4) ?
C22A C21A C25A Fe1 . . . . -60.3(4) ?
C23A C24A C25A C21A . . . . 1.5(7) ?
Fe1 C24A C25A C21A . . . . -59.5(4) ?
C23A C24A C25A Fe1 . . . . 61.0(4) ?
C24A Fe1 C25A C21A . . . . 119.6(5) ?
C15A Fe1 C25A C21A . . . . -128.2(4) ?
C14A Fe1 C25A C21A . . . . -169.2(3) ?
C22A Fe1 C25A C21A . . . . 38.2(4) ?
C23A Fe1 C25A C21A . . . . 81.5(4) ?
C13A Fe1 C25A C21A . . . . 154.3(10) ?
C12A Fe1 C25A C21A . . . . -48.7(6) ?
C11A Fe1 C25A C21A . . . . -85.1(4) ?
C15A Fe1 C25A C24A . . . . 112.2(4) ?
C14A Fe1 C25A C24A . . . . 71.3(4) ?
C21A Fe1 C25A C24A . . . . -119.6(5) ?
C22A Fe1 C25A C24A . . . . -81.4(4) ?
C23A Fe1 C25A C24A . . . . -38.0(3) ?
C13A Fe1 C25A C24A . . . . 34.7(12) ?
C12A Fe1 C25A C24A . . . . -168.3(4) ?
C11A Fe1 C25A C24A . . . . 155.3(3) ?
C15A C11A C31A C32A . . . . -145.6(5) ?
C12A C11A C31A C32A . . . . 34.9(7) ?
Fe1 C11A C31A C32A . . . . 124.6(4) ?
C15A C11A C31A C36A . . . . 36.6(7) ?
C12A C11A C31A C36A . . . . -142.9(5) ?
Fe1 C11A C31A C36A . . . . -53.2(6) ?
C36A C31A C32A C33A . . . . 5.5(7) ?
C11A C31A C32A C33A . . . . -172.3(5) ?
C36A C31A C32A C1A . . . . -171.5(5) ?
C11A C31A C32A C1A . . . . 10.7(7) ?
O1A C1A C32A C31A . . . . -123.4(5) ?
N1A C1A C32A C31A . . . . 59.7(6) ?
O1A C1A C32A C33A . . . . 59.4(6) ?
N1A C1A C32A C33A . . . . -117.5(5) ?
C31A C32A C33A C34A . . . . -5.3(8) ?
C1A C32A C33A C34A . . . . 172.0(5) ?
C32A C33A C34A C35A . . . . 1.1(8) ?
C33A C34A C35A C36A . . . . 2.7(8) ?
C34A C35A C36A C31A . . . . -2.4(8) ?
C32A C31A C36A C35A . . . . -1.7(8) ?
C11A C31A C36A C35A . . . . 176.1(5) ?
O1B C1B N1B C2B . . . . 2.2(8) ?
C32B C1B N1B C2B . . . . -177.6(4) ?
C1B N1B C2B N6B . . . . 161.5(4) ?
C1B N1B C2B C3B . . . . -18.4(8) ?
N6B C2B C3B C4B . . . . -1.0(8) ?
N1B C2B C3B C4B . . . . 178.9(5) ?
C2B C3B C4B C5B . . . . 1.2(8) ?
C3B C4B C5B C6B . . . . 1.2(8) ?
C4B C5B C6B N6B . . . . -4.0(8) ?
C4B C5B C6B C7B . . . . 178.4(5) ?
C3B C2B N6B C6B . . . . -1.6(7) ?
N1B C2B N6B C6B . . . . 178.4(4) ?
C5B C6B N6B C2B . . . . 4.2(7) ?
C7B C6B N6B C2B . . . . -178.1(4) ?
C23B Fe2 C11B C15B . . . . 45.6(8) ?
C25B Fe2 C11B C15B . . . . 77.8(4) ?
C24B Fe2 C11B C15B . . . . -168.3(8) ?
C13B Fe2 C11B C15B . . . . -81.5(3) ?
C12B Fe2 C11B C15B . . . . -118.6(4) ?
C21B Fe2 C11B C15B . . . . 120.1(3) ?
C22B Fe2 C11B C15B . . . . 161.2(3) ?
C14B Fe2 C11B C15B . . . . -37.9(3) ?
C23B Fe2 C11B C12B . . . . 164.2(7) ?
C25B Fe2 C11B C12B . . . . -163.6(4) ?
C15B Fe2 C11B C12B . . . . 118.6(4) ?
C24B Fe2 C11B C12B . . . . -49.6(10) ?
C13B Fe2 C11B C12B . . . . 37.2(3) ?
C21B Fe2 C11B C12B . . . . -121.3(3) ?
C22B Fe2 C11B C12B . . . . -80.2(4) ?
C14B Fe2 C11B C12B . . . . 80.7(3) ?
C23B Fe2 C11B C31B . . . . -76.6(9) ?
C25B Fe2 C11B C31B . . . . -44.3(6) ?
C15B Fe2 C11B C31B . . . . -122.2(5) ?
C24B Fe2 C11B C31B . . . . 69.6(10) ?
C13B Fe2 C11B C31B . . . . 156.4(5) ?
C12B Fe2 C11B C31B . . . . 119.2(6) ?
C21B Fe2 C11B C31B . . . . -2.1(5) ?
C22B Fe2 C11B C31B . . . . 39.0(5) ?
C14B Fe2 C11B C31B . . . . -160.1(5) ?
C15B C11B C12B C13B . . . . -0.3(6) ?
C31B C11B C12B C13B . . . . -178.6(5) ?
Fe2 C11B C12B C13B . . . . -59.0(4) ?
C15B C11B C12B Fe2 . . . . 58.8(4) ?
C31B C11B C12B Fe2 . . . . -119.6(5) ?
C23B Fe2 C12B C13B . . . . -41.0(9) ?
C25B Fe2 C12B C13B . . . . 160.4(6) ?
C15B Fe2 C12B C13B . . . . 81.6(4) ?
C24B Fe2 C12B C13B . . . . -78.0(5) ?
C21B Fe2 C12B C13B . . . . -162.2(4) ?
C11B Fe2 C12B C13B . . . . 119.8(5) ?
C22B Fe2 C12B C13B . . . . -119.8(4) ?
C14B Fe2 C12B C13B . . . . 37.6(3) ?
C23B Fe2 C12B C11B . . . . -160.8(7) ?
C25B Fe2 C12B C11B . . . . 40.6(8) ?
C15B Fe2 C12B C11B . . . . -38.3(3) ?
C24B Fe2 C12B C11B . . . . 162.2(4) ?
C13B Fe2 C12B C11B . . . . -119.8(5) ?
C21B Fe2 C12B C11B . . . . 78.0(4) ?
C22B Fe2 C12B C11B . . . . 120.4(3) ?
C14B Fe2 C12B C11B . . . . -82.2(3) ?
C11B C12B C13B C14B . . . . -0.9(6) ?
Fe2 C12B C13B C14B . . . . -60.0(4) ?
C11B C12B C13B Fe2 . . . . 59.0(4) ?
C23B Fe2 C13B C12B . . . . 164.9(3) ?
C25B Fe2 C13B C12B . . . . -159.5(7) ?
C15B Fe2 C13B C12B . . . . -82.0(3) ?
C24B Fe2 C13B C12B . . . . 122.0(4) ?
C21B Fe2 C13B C12B . . . . 46.3(9) ?
C11B Fe2 C13B C12B . . . . -37.7(3) ?
C22B Fe2 C13B C12B . . . . 80.3(4) ?
C14B Fe2 C13B C12B . . . . -119.2(5) ?
C23B Fe2 C13B C14B . . . . -75.9(4) ?
C25B Fe2 C13B C14B . . . . -40.3(9) ?
C15B Fe2 C13B C14B . . . . 37.2(3) ?
C24B Fe2 C13B C14B . . . . -118.8(4) ?
C12B Fe2 C13B C14B . . . . 119.2(5) ?
C21B Fe2 C13B C14B . . . . 165.5(7) ?
C11B Fe2 C13B C14B . . . . 81.5(3) ?
C22B Fe2 C13B C14B . . . . -160.5(3) ?
C12B C13B C14B C15B . . . . 1.8(7) ?
Fe2 C13B C14B C15B . . . . -57.9(4) ?
C12B C13B C14B Fe2 . . . . 59.7(4) ?
C23B Fe2 C14B C13B . . . . 122.5(4) ?
C25B Fe2 C14B C13B . . . . 164.1(4) ?
C15B Fe2 C14B C13B . . . . -120.3(5) ?
C24B Fe2 C14B C13B . . . . 80.7(4) ?
C12B Fe2 C14B C13B . . . . -37.7(3) ?
C21B Fe2 C14B C13B . . . . -165.8(7) ?
C11B Fe2 C14B C13B . . . . -82.0(3) ?
C22B Fe2 C14B C13B . . . . 49.8(8) ?
C23B Fe2 C14B C15B . . . . -117.2(4) ?
C25B Fe2 C14B C15B . . . . -75.6(4) ?
C24B Fe2 C14B C15B . . . . -159.0(3) ?
C13B Fe2 C14B C15B . . . . 120.3(5) ?
C12B Fe2 C14B C15B . . . . 82.6(3) ?
C21B Fe2 C14B C15B . . . . -45.5(8) ?
C11B Fe2 C14B C15B . . . . 38.3(3) ?
C22B Fe2 C14B C15B . . . . 170.1(6) ?
C13B C14B C15B C11B . . . . -2.0(6) ?
Fe2 C14B C15B C11B . . . . -60.2(4) ?
C13B C14B C15B Fe2 . . . . 58.2(4) ?
C12B C11B C15B C14B . . . . 1.4(6) ?
C31B C11B C15B C14B . . . . 179.7(5) ?
Fe2 C11B C15B C14B . . . . 60.5(4) ?
C12B C11B C15B Fe2 . . . . -59.1(4) ?
C31B C11B C15B Fe2 . . . . 119.2(5) ?
C23B Fe2 C15B C14B . . . . 80.6(5) ?
C25B Fe2 C15B C14B . . . . 121.8(4) ?
C24B Fe2 C15B C14B . . . . 51.3(8) ?
C13B Fe2 C15B C14B . . . . -36.9(3) ?
C12B Fe2 C15B C14B . . . . -80.5(3) ?
C21B Fe2 C15B C14B . . . . 162.2(4) ?
C11B Fe2 C15B C14B . . . . -118.7(4) ?
C22B Fe2 C15B C14B . . . . -169.6(6) ?
C23B Fe2 C15B C11B . . . . -160.7(4) ?
C25B Fe2 C15B C11B . . . . -119.5(4) ?
C24B Fe2 C15B C11B . . . . 170.0(7) ?
C13B Fe2 C15B C11B . . . . 81.8(3) ?
C12B Fe2 C15B C11B . . . . 38.2(3) ?
C21B Fe2 C15B C11B . . . . -79.1(4) ?
C22B Fe2 C15B C11B . . . . -50.9(8) ?
C14B Fe2 C15B C11B . . . . 118.7(4) ?
C23B Fe2 C21B C22B . . . . -81.9(4) ?
C25B Fe2 C21B C22B . . . . -120.2(6) ?
C15B Fe2 C21B C22B . . . . 165.4(4) ?
C24B Fe2 C21B C22B . . . . -37.5(4) ?
C13B Fe2 C21B C22B . . . . 45.9(9) ?
C12B Fe2 C21B C22B . . . . 80.3(4) ?
C11B Fe2 C21B C22B . . . . 122.7(4) ?
C14B Fe2 C21B C22B . . . . -160.9(6) ?
C23B Fe2 C21B C25B . . . . 38.3(4) ?
C15B Fe2 C21B C25B . . . . -74.4(5) ?
C24B Fe2 C21B C25B . . . . 82.6(5) ?
C13B Fe2 C21B C25B . . . . 166.1(7) ?
C12B Fe2 C21B C25B . . . . -159.5(4) ?
C11B Fe2 C21B C25B . . . . -117.1(4) ?
C22B Fe2 C21B C25B . . . . 120.2(6) ?
C14B Fe2 C21B C25B . . . . -40.7(9) ?
C25B C21B C22B C24B . . . . 0.8(7) ?
Fe2 C21B C22B C24B . . . . 59.4(5) ?
C25B C21B C22B Fe2 . . . . -58.6(4) ?
C23B Fe2 C22B C24B . . . . -38.0(4) ?
C25B Fe2 C22B C24B . . . . -81.8(5) ?
C15B Fe2 C22B C24B . . . . -156.9(6) ?
C13B Fe2 C22B C24B . . . . 78.8(5) ?
C12B Fe2 C22B C24B . . . . 121.5(4) ?
C21B Fe2 C22B C24B . . . . -118.9(6) ?
C11B Fe2 C22B C24B . . . . 164.9(4) ?
C14B Fe2 C22B C24B . . . . 42.1(9) ?
C23B Fe2 C22B C21B . . . . 81.0(5) ?
C25B Fe2 C22B C21B . . . . 37.2(4) ?
C15B Fe2 C22B C21B . . . . -38.0(9) ?
C24B Fe2 C22B C21B . . . . 118.9(6) ?
C13B Fe2 C22B C21B . . . . -162.3(4) ?
C12B Fe2 C22B C21B . . . . -119.5(4) ?
C11B Fe2 C22B C21B . . . . -76.2(4) ?
C14B Fe2 C22B C21B . . . . 161.1(6) ?
C15B Fe2 C23B C25B . . . . 77.9(5) ?
C24B Fe2 C23B C25B . . . . -118.9(7) ?
C13B Fe2 C23B C25B . . . . 161.3(4) ?
C12B Fe2 C23B C25B . . . . -167.9(7) ?
C21B Fe2 C23B C25B . . . . -38.2(4) ?
C11B Fe2 C23B C25B . . . . 44.8(9) ?
C22B Fe2 C23B C25B . . . . -81.7(4) ?
C14B Fe2 C23B C25B . . . . 120.2(4) ?
C25B Fe2 C23B C24B . . . . 118.9(7) ?
C15B Fe2 C23B C24B . . . . -163.2(4) ?
C13B Fe2 C23B C24B . . . . -79.8(5) ?
C12B Fe2 C23B C24B . . . . -49.0(10) ?
C21B Fe2 C23B C24B . . . . 80.7(5) ?
C11B Fe2 C23B C24B . . . . 163.8(6) ?
C22B Fe2 C23B C24B . . . . 37.2(4) ?
C14B Fe2 C23B C24B . . . . -120.9(5) ?
C21B C22B C24B C23B . . . . -0.6(7) ?
Fe2 C22B C24B C23B . . . . 58.9(5) ?
C21B C22B C24B Fe2 . . . . -59.5(4) ?
C25B C23B C24B C22B . . . . 0.2(8) ?
Fe2 C23B C24B C22B . . . . -59.8(5) ?
C25B C23B C24B Fe2 . . . . 60.0(5) ?
C23B Fe2 C24B C22B . . . . 119.3(7) ?
C25B Fe2 C24B C22B . . . . 81.5(5) ?
C15B Fe2 C24B C22B . . . . 159.5(6) ?
C13B Fe2 C24B C22B . . . . -120.6(4) ?
C12B Fe2 C24B C22B . . . . -78.5(5) ?
C21B Fe2 C24B C22B . . . . 37.7(4) ?
C11B Fe2 C24B C22B . . . . -40.8(11) ?
C14B Fe2 C24B C22B . . . . -163.2(4) ?
C25B Fe2 C24B C23B . . . . -37.7(5) ?
C15B Fe2 C24B C23B . . . . 40.2(9) ?
C13B Fe2 C24B C23B . . . . 120.1(5) ?
C12B Fe2 C24B C23B . . . . 162.3(5) ?
C21B Fe2 C24B C23B . . . . -81.6(5) ?
C11B Fe2 C24B C23B . . . . -160.1(8) ?
C22B Fe2 C24B C23B . . . . -119.3(7) ?
C14B Fe2 C24B C23B . . . . 77.5(6) ?
C24B C23B C25B C21B . . . . 0.3(8) ?
Fe2 C23B C25B C21B . . . . 60.4(4) ?
C24B C23B C25B Fe2 . . . . -60.2(5) ?
C22B C21B C25B C23B . . . . -0.6(7) ?
Fe2 C21B C25B C23B . . . . -59.9(5) ?
C22B C21B C25B Fe2 . . . . 59.2(4) ?
C15B Fe2 C25B C23B . . . . -119.0(4) ?
C24B Fe2 C25B C23B . . . . 38.0(4) ?
C13B Fe2 C25B C23B . . . . -48.2(9) ?
C12B Fe2 C25B C23B . . . . 169.3(6) ?
C21B Fe2 C25B C23B . . . . 118.1(6) ?
C11B Fe2 C25B C23B . . . . -160.8(4) ?
C22B Fe2 C25B C23B . . . . 81.2(4) ?
C14B Fe2 C25B C23B . . . . -78.0(4) ?
C23B Fe2 C25B C21B . . . . -118.1(6) ?
C15B Fe2 C25B C21B . . . . 122.9(4) ?
C24B Fe2 C25B C21B . . . . -80.1(4) ?
C13B Fe2 C25B C21B . . . . -166.3(6) ?
C12B Fe2 C25B C21B . . . . 51.2(8) ?
C11B Fe2 C25B C21B . . . . 81.1(4) ?
C22B Fe2 C25B C21B . . . . -36.9(4) ?
C14B Fe2 C25B C21B . . . . 163.9(3) ?
C15B C11B C31B C36B . . . . -145.8(5) ?
C12B C11B C31B C36B . . . . 32.1(8) ?
Fe2 C11B C31B C36B . . . . -56.3(6) ?
C15B C11B C31B C32B . . . . 33.6(8) ?
C12B C11B C31B C32B . . . . -148.5(5) ?
Fe2 C11B C31B C32B . . . . 123.1(5) ?
C36B C31B C32B C33B . . . . 1.2(7) ?
C11B C31B C32B C33B . . . . -178.2(5) ?
C36B C31B C32B C1B . . . . -173.6(5) ?
C11B C31B C32B C1B . . . . 7.0(7) ?
O1B C1B C32B C33B . . . . -123.3(5) ?
N1B C1B C32B C33B . . . . 56.5(6) ?
O1B C1B C32B C31B . . . . 51.5(7) ?
N1B C1B C32B C31B . . . . -128.6(5) ?
C31B C32B C33B C34B . . . . -1.7(8) ?
C1B C32B C33B C34B . . . . 173.2(5) ?
C32B C33B C34B C35B . . . . 0.5(8) ?
C33B C34B C35B C36B . . . . 1.2(8) ?
C34B C35B C36B C31B . . . . -1.7(8) ?
C32B C31B C36B C35B . . . . 0.5(8) ?
C11B C31B C36B C35B . . . . 179.9(5) ?
