#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/84/2228411.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_2228411
loop_
_publ_author_name
'Gunasekaran, B.'
'Kathiravan, S.'
'Raghunathan, R.'
'Manivannan, V.'
_publ_section_title
;
 19-Ferrocenyl-18-oxa-8,16-diazapentacyclo[8.6.3.0^1,10^.0^2,7^.0^12,16^]nonadeca-2(7),3,5-triene-9,17-dione
;
_journal_coeditor_code           IM2240
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1543
_journal_paper_doi               10.1107/S1600536810045459
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Fe (C5 H5) (C21 H19 N2 O3)]'
_chemical_formula_moiety         'C26 H24 Fe N2 O3'
_chemical_formula_sum            'C26 H24 Fe N2 O3'
_chemical_formula_weight         468.32
_chemical_name_common
;
3-Ferrocenyl-3,3a,5,9b,10,10a,11,12-
octahydrofuro[3,4-c]pyrrolizino[2,\3-c]quinoline-1,4-dione
;
_chemical_name_systematic
;
19-Ferrocenyl-18-oxa-8,16-
diazapentacyclo[8.6.3.0^1,10^.0^2,7^.0^12,16^]nonadeca-
2(7),3,5-triene-9,17-dione
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 93.248(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.6486(7)
_cell_length_b                   18.8900(13)
_cell_length_c                   11.8207(9)
_cell_measurement_reflns_used    4218
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      22.85
_cell_measurement_theta_min      2.35
_cell_volume                     2151.0(3)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       'ω and φ'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_av_sigmaI/netI    0.0450
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            20500
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         2.03
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_exptl_absorpt_coefficient_mu    0.733
_exptl_absorpt_correction_T_max  0.8670
_exptl_absorpt_correction_T_min  0.8640
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.462
_refine_diff_density_min         -0.245
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         5308
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0847
_refine_ls_R_factor_gt           0.0439
_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)+(0.0546P)²+0.6413P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1042
_refine_ls_wR_factor_ref         0.1234
_reflns_number_gt                3322
_reflns_number_total             5308
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            im2240.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2228411
_cod_database_fobs_code          2228411
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
C C14 0.4486(2) 0.25037(13) 0.0771(2) 0.0425(6) Uani d . 1 C .
C C15 0.4509(3) 0.29893(15) 0.1679(2) 0.0548(7) Uani d . 1 C .
H H15 0.5281 0.3232 0.1984 0.066 Uiso calc R 1 . .
C C16 0.3125(3) 0.30383(17) 0.2043(3) 0.0636(8) Uani d . 1 C .
H H16 0.2841 0.3322 0.2630 0.076 Uiso calc R 1 . .
C C17 0.2269(3) 0.25912(16) 0.1374(3) 0.0633(8) Uani d . 1 C .
H H17 0.1322 0.2524 0.1437 0.076 Uiso calc R 1 . .
C C18 0.3100(3) 0.22591(14) 0.0585(3) 0.0517(7) Uani d . 1 C .
H H18 0.2791 0.1935 0.0035 0.062 Uiso calc R 1 . .
C C3 0.5667(2) 0.22556(12) 0.0118(2) 0.0395(5) Uani d . 1 . .
H H3 0.5301 0.2093 -0.0627 0.047 Uiso calc R 1 . .
C C3A 0.6577(2) 0.16611(12) 0.0667(2) 0.0364(5) Uani d . 1 . .
C C9B 0.7977(2) 0.17698(12) 0.0127(2) 0.0365(5) Uani d . 1 . .
C C1 0.7951(3) 0.25757(12) -0.0064(2) 0.0396(5) Uani d . 1 . .
C C10 0.6978(3) 0.17695(13) 0.1924(2) 0.0437(6) Uani d . 1 . .
H H10A 0.6952 0.2268 0.2122 0.052 Uiso calc R 1 . .
H H10B 0.6355 0.1512 0.2392 0.052 Uiso calc R 1 . .
C C10A 0.8450(3) 0.14799(14) 0.2076(2) 0.0489(6) Uani d . 1 B .
H H10C 0.8968 0.1752 0.2665 0.059 Uiso calc R 1 . .
C C11 0.8590(4) 0.06879(16) 0.2343(3) 0.0718(9) Uani d . 1 . .
H H11A 0.7689 0.0479 0.2451 0.086 Uiso calc R 1 A 1
H H11B 0.9183 0.0613 0.3022 0.086 Uiso calc R 1 A 1
C C12 0.9244(7) 0.0365(3) 0.1300(5) 0.075(2) Uani d P 0.708(12) B 1
H H12A 0.9907 -0.0002 0.1524 0.089 Uiso calc PR 0.708(12) B 1
H H12B 0.8538 0.0166 0.0777 0.089 Uiso calc PR 0.708(12) B 1
C C12A 0.9983(15) 0.0539(7) 0.1800(12) 0.065(4) Uiso d P 0.292(12) B 2
H H12C 1.0761 0.0679 0.2307 0.078 Uiso calc PR 0.292(12) B 2
H H12D 1.0071 0.0041 0.1621 0.078 Uiso calc PR 0.292(12) B 2
C C13 0.9927(3) 0.09571(18) 0.0797(3) 0.0738(10) Uani d . 1 . .
H H13A 1.0005 0.0876 -0.0007 0.089 Uiso calc R 1 B 1
H H13B 1.0852 0.1018 0.1149 0.089 Uiso calc R 1 B 1
C C9A 0.8044(2) 0.14275(12) -0.1028(2) 0.0382(5) Uani d . 1 . .
C C9 0.9033(3) 0.16238(13) -0.1781(2) 0.0455(6) Uani d . 1 . .
H H9 0.9671 0.1976 -0.1576 0.055 Uiso calc R 1 . .
C C8 0.9081(3) 0.13042(15) -0.2823(2) 0.0558(7) Uani d . 1 . .
H H8 0.9746 0.1440 -0.3319 0.067 Uiso calc R 1 . .
C C7 0.8138(3) 0.07823(15) -0.3128(2) 0.0599(8) Uani d . 1 . .
H H7 0.8159 0.0572 -0.3838 0.072 Uiso calc R 1 . .
C C6 0.7164(3) 0.05681(14) -0.2394(2) 0.0545(7) Uani d . 1 . .
H H6 0.6537 0.0211 -0.2603 0.065 Uiso calc R 1 . .
C C5A 0.7126(3) 0.08898(12) -0.1334(2) 0.0412(6) Uani d . 1 . .
C C4 0.5898(2) 0.09531(13) 0.0413(2) 0.0414(6) Uani d . 1 . .
N N9C 0.9090(2) 0.15864(11) 0.09766(18) 0.0469(5) Uani d . 1 B .
N N5 0.6147(2) 0.06523(11) -0.05809(18) 0.0474(5) Uani d . 1 . .
H H5A 0.5670 0.0283 -0.0775 0.057 Uiso calc R 1 . .
O O2 0.66395(17) 0.28264(8) -0.00449(15) 0.0450(4) Uani d . 1 . .
O O1 0.89048(18) 0.29575(9) -0.02222(15) 0.0506(5) Uani d . 1 . .
O O3 0.5114(2) 0.06791(9) 0.10763(16) 0.0592(5) Uani d . 1 . .
Fe Fe1 0.31975(4) 0.332977(19) 0.03953(3) 0.04542(14) Uani d . 1 . .
C C19 0.4021(12) 0.4127(9) -0.0405(13) 0.074(5) Uani d P 0.64(2) C 1
H H19 0.4950 0.4248 -0.0274 0.089 Uiso calc PR 0.64(2) C 1
C C20 0.2958(16) 0.4379(6) 0.0168(10) 0.071(3) Uani d P 0.64(2) C 1
H H20 0.3017 0.4725 0.0728 0.086 Uiso calc PR 0.64(2) C 1
C C21 0.1752(11) 0.4029(7) -0.0230(10) 0.059(3) Uani d P 0.64(2) C 1
H H21 0.0871 0.4077 0.0042 0.071 Uiso calc PR 0.64(2) C 1
C C22 0.2133(15) 0.3587(7) -0.1127(11) 0.062(3) Uani d P 0.64(2) C 1
H H22 0.1561 0.3294 -0.1583 0.074 Uiso calc PR 0.64(2) C 1
C C23 0.3532(15) 0.3686(8) -0.1174(12) 0.069(5) Uani d P 0.64(2) C 1
H H23 0.4072 0.3464 -0.1695 0.083 Uiso calc PR 0.64(2) C 1
C C21A 0.208(2) 0.4262(11) 0.025(3) 0.082(7) Uani d PD 0.36(2) C 2
H H21A 0.1398 0.4446 0.0692 0.099 Uiso calc PR 0.36(2) C 2
C C22A 0.1881(14) 0.3788(11) -0.071(2) 0.057(6) Uani d PD 0.36(2) C 2
H H22A 0.1027 0.3598 -0.0959 0.068 Uiso calc PR 0.36(2) C 2
C C20A 0.356(3) 0.4385(14) 0.037(2) 0.085(7) Uani d PD 0.36(2) C 2
H H20A 0.4040 0.4608 0.0970 0.103 Uiso calc PR 0.36(2) C 2
C C19A 0.416(2) 0.4096(16) -0.063(3) 0.082(10) Uani d PD 0.36(2) C 2
H H19A 0.5055 0.4189 -0.0849 0.099 Uiso calc PR 0.36(2) C 2
C C23A 0.317(3) 0.3643(17) -0.125(2) 0.082(10) Uani d PD 0.36(2) C 2
H H23A 0.3318 0.3334 -0.1841 0.098 Uiso calc PR 0.36(2) C 2
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
C15 C14 C18 . . 107.7(2) ?
C15 C14 C3 . . 128.3(2) ?
C18 C14 C3 . . 124.0(2) ?
C15 C14 Fe1 . . 69.49(15) ?
C18 C14 Fe1 . . 69.88(14) ?
C3 C14 Fe1 . . 127.32(17) ?
C14 C15 C16 . . 107.2(3) ?
C14 C15 Fe1 . . 69.78(15) ?
C16 C15 Fe1 . . 69.52(17) ?
C14 C15 H15 . . 126.4 ?
C16 C15 H15 . . 126.4 ?
Fe1 C15 H15 . . 125.9 ?
C17 C16 C15 . . 108.9(3) ?
C17 C16 Fe1 . . 70.83(17) ?
C15 C16 Fe1 . . 69.22(16) ?
C17 C16 H16 . . 125.6 ?
C15 C16 H16 . . 125.6 ?
Fe1 C16 H16 . . 126.0 ?
C16 C17 C18 . . 107.7(3) ?
C16 C17 Fe1 . . 69.18(17) ?
C18 C17 Fe1 . . 69.32(15) ?
C16 C17 H17 . . 126.2 ?
C18 C17 H17 . . 126.2 ?
Fe1 C17 H17 . . 126.9 ?
C17 C18 C14 . . 108.5(3) ?
C17 C18 Fe1 . . 70.30(16) ?
C14 C18 Fe1 . . 69.22(14) ?
C17 C18 H18 . . 125.7 ?
C14 C18 H18 . . 125.7 ?
Fe1 C18 H18 . . 126.3 ?
O2 C3 C14 . . 110.80(19) ?
O2 C3 C3A . . 103.87(18) ?
C14 C3 C3A . . 116.4(2) ?
O2 C3 H3 . . 108.5 ?
C14 C3 H3 . . 108.5 ?
C3A C3 H3 . . 108.5 ?
C4 C3A C10 . . 113.23(19) ?
C4 C3A C9B . . 114.61(19) ?
C10 C3A C9B . . 101.88(19) ?
C4 C3A C3 . . 109.24(19) ?
C10 C3A C3 . . 114.67(19) ?
C9B C3A C3 . . 102.71(18) ?
N9C C9B C9A . . 116.66(19) ?
N9C C9B C1 . . 109.81(19) ?
C9A C9B C1 . . 106.91(18) ?
N9C C9B C3A . . 108.05(18) ?
C9A C9B C3A . . 113.53(19) ?
C1 C9B C3A . . 100.65(18) ?
O1 C1 O2 . . 121.5(2) ?
O1 C1 C9B . . 127.9(2) ?
O2 C1 C9B . . 110.60(18) ?
C10A C10 C3A . . 104.41(19) ?
C10A C10 H10A . . 110.9 ?
C3A C10 H10A . . 110.9 ?
C10A C10 H10B . . 110.9 ?
C3A C10 H10B . . 110.9 ?
H10A C10 H10B . . 108.9 ?
N9C C10A C10 . . 106.3(2) ?
N9C C10A C11 . . 106.0(2) ?
C10 C10A C11 . . 116.5(2) ?
N9C C10A H10C . . 109.3 ?
C10 C10A H10C . . 109.3 ?
C11 C10A H10C . . 109.3 ?
C10A C11 C12 . . 104.9(3) ?
C10A C11 C12A . . 99.2(5) ?
C10A C11 H11A . . 110.8 ?
C12 C11 H11A . . 110.8 ?
C12A C11 H11A . . 141.9 ?
C10A C11 H11B . . 110.8 ?
C12 C11 H11B . . 110.8 ?
C12A C11 H11B . . 80.3 ?
H11A C11 H11B . . 108.8 ?
C13 C12 C11 . . 103.9(4) ?
C13 C12 H12A . . 111.0 ?
C11 C12 H12A . . 111.0 ?
C13 C12 H12B . . 111.0 ?
C11 C12 H12B . . 111.0 ?
H12A C12 H12B . . 109.0 ?
C13 C12A C11 . . 104.6(8) ?
C13 C12A H12C . . 110.8 ?
C11 C12A H12C . . 110.8 ?
C13 C12A H12D . . 110.8 ?
C11 C12A H12D . . 110.8 ?
H12C C12A H12D . . 108.9 ?
C12A C13 N9C . . 109.0(5) ?
C12 C13 N9C . . 107.6(3) ?
C12A C13 H13A . . 136.7 ?
C12 C13 H13A . . 110.2 ?
N9C C13 H13A . . 110.2 ?
C12A C13 H13B . . 73.6 ?
C12 C13 H13B . . 110.2 ?
N9C C13 H13B . . 110.2 ?
H13A C13 H13B . . 108.5 ?
C5A C9A C9 . . 118.8(2) ?
C5A C9A C9B . . 119.3(2) ?
C9 C9A C9B . . 121.9(2) ?
C8 C9 C9A . . 121.0(2) ?
C8 C9 H9 . . 119.5 ?
C9A C9 H9 . . 119.5 ?
C9 C8 C7 . . 119.6(3) ?
C9 C8 H8 . . 120.2 ?
C7 C8 H8 . . 120.2 ?
C6 C7 C8 . . 120.8(3) ?
C6 C7 H7 . . 119.6 ?
C8 C7 H7 . . 119.6 ?
C7 C6 C5A . . 119.5(3) ?
C7 C6 H6 . . 120.2 ?
C5A C6 H6 . . 120.2 ?
C9A C5A C6 . . 120.4(2) ?
C9A C5A N5 . . 120.8(2) ?
C6 C5A N5 . . 118.9(2) ?
O3 C4 N5 . . 121.8(2) ?
O3 C4 C3A . . 121.3(2) ?
N5 C4 C3A . . 116.9(2) ?
C13 N9C C9B . . 118.8(2) ?
C13 N9C C10A . . 106.1(2) ?
C9B N9C C10A . . 107.79(18) ?
C4 N5 C5A . . 125.5(2) ?
C4 N5 H5A . . 117.3 ?
C5A N5 H5A . . 117.3 ?
C1 O2 C3 . . 110.79(17) ?
C19 Fe1 C22A . . 66.9(5) ?
C19 Fe1 C20 . . 39.5(5) ?
C22A Fe1 C20 . . 54.1(5) ?
C19 Fe1 C23 . . 38.1(4) ?
C22A Fe1 C23 . . 51.2(7) ?
C20 Fe1 C23 . . 64.6(5) ?
C19 Fe1 C20A . . 33.3(9) ?
C22A Fe1 C20A . . 70.3(6) ?
C20 Fe1 C20A . . 17.5(5) ?
C23 Fe1 C20A . . 67.5(8) ?
C19 Fe1 C15 . . 110.5(4) ?
C22A Fe1 C15 . . 171.4(9) ?
C20 Fe1 C15 . . 118.4(4) ?
C23 Fe1 C15 . . 132.0(4) ?
C20A Fe1 C15 . . 103.0(6) ?
C19 Fe1 C14 . . 115.8(5) ?
C22A Fe1 C14 . . 147.8(9) ?
C20 Fe1 C14 . . 148.4(4) ?
C23 Fe1 C14 . . 109.3(4) ?
C20A Fe1 C14 . . 131.0(7) ?
C15 Fe1 C14 . . 40.74(10) ?
C19 Fe1 C23A . . 45.7(9) ?
C22A Fe1 C23A . . 42.5(4) ?
C20 Fe1 C23A . . 65.8(9) ?
C23 Fe1 C23A . . 10.4(8) ?
C20A Fe1 C23A . . 71.9(9) ?
C15 Fe1 C23A . . 141.7(7) ?
C14 Fe1 C23A . . 114.2(8) ?
C19 Fe1 C16 . . 134.9(4) ?
C22A Fe1 C16 . . 134.5(7) ?
C20 Fe1 C16 . . 112.7(3) ?
C23 Fe1 C16 . . 171.7(5) ?
C20A Fe1 C16 . . 107.4(7) ?
C15 Fe1 C16 . . 41.27(11) ?
C14 Fe1 C16 . . 68.58(11) ?
C23A Fe1 C16 . . 177.0(7) ?
C19 Fe1 C21 . . 67.4(5) ?
C22A Fe1 C21 . . 21.4(6) ?
C20 Fe1 C21 . . 40.4(4) ?
C23 Fe1 C21 . . 65.8(5) ?
C20A Fe1 C21 . . 57.9(6) ?
C15 Fe1 C21 . . 150.1(4) ?
C14 Fe1 C21 . . 168.6(4) ?
C23A Fe1 C21 . . 59.3(7) ?
C16 Fe1 C21 . . 117.8(3) ?
C19 Fe1 C18 . . 146.5(5) ?
C22A Fe1 C18 . . 118.4(6) ?
C20 Fe1 C18 . . 170.7(4) ?
C23 Fe1 C18 . . 116.3(4) ?
C20A Fe1 C18 . . 171.2(7) ?
C15 Fe1 C18 . . 68.49(11) ?
C14 Fe1 C18 . . 40.90(10) ?
C23A Fe1 C18 . . 113.3(8) ?
C16 Fe1 C18 . . 67.72(13) ?
C21 Fe1 C18 . . 130.6(4) ?
C19 Fe1 C17 . . 172.9(5) ?
C22A Fe1 C17 . . 112.8(4) ?
C20 Fe1 C17 . . 134.1(4) ?
C23 Fe1 C17 . . 147.6(5) ?
C20A Fe1 C17 . . 139.6(8) ?
C15 Fe1 C17 . . 68.62(12) ?
C14 Fe1 C17 . . 68.59(10) ?
C23A Fe1 C17 . . 139.1(8) ?
C16 Fe1 C17 . . 39.99(13) ?
C21 Fe1 C17 . . 109.6(3) ?
C18 Fe1 C17 . . 40.38(11) ?
C23 C19 C20 . . 108.7(9) ?
C23 C19 Fe1 . . 72.9(9) ?
C20 C19 Fe1 . . 71.9(8) ?
C23 C19 H19 . . 125.7 ?
C20 C19 H19 . . 125.7 ?
Fe1 C19 H19 . . 121.3 ?
C19 C20 C21 . . 107.9(7) ?
C19 C20 Fe1 . . 68.5(8) ?
C21 C20 Fe1 . . 70.4(6) ?
C19 C20 H20 . . 126.1 ?
C21 C20 H20 . . 126.1 ?
Fe1 C20 H20 . . 126.5 ?
C20 C21 C22 . . 106.6(10) ?
C20 C21 Fe1 . . 69.1(6) ?
C22 C21 Fe1 . . 71.7(8) ?
C20 C21 H21 . . 126.7 ?
C22 C21 H21 . . 126.7 ?
Fe1 C21 H21 . . 124.1 ?
C23 C22 C21 . . 104.3(14) ?
C23 C22 Fe1 . . 68.0(9) ?
C21 C22 Fe1 . . 68.0(8) ?
C23 C22 H22 . . 127.8 ?
C21 C22 H22 . . 127.8 ?
Fe1 C22 H22 . . 127.6 ?
C19 C23 C22 . . 112.4(12) ?
C19 C23 Fe1 . . 69.1(9) ?
C22 C23 Fe1 . . 73.0(8) ?
C19 C23 H23 . . 123.8 ?
C22 C23 H23 . . 123.8 ?
Fe1 C23 H23 . . 125.7 ?
C22A C21A C20A . . 105.0(15) ?
C22A C21A Fe1 . . 65.5(9) ?
C20A C21A Fe1 . . 67.6(13) ?
C22A C21A H21A . . 127.5 ?
C20A C21A H21A . . 127.5 ?
Fe1 C21A H21A . . 130.8 ?
C21A C22A C23A . . 112.4(14) ?
C21A C22A Fe1 . . 72.5(10) ?
C23A C22A Fe1 . . 70.8(15) ?
C21A C22A H22A . . 123.8 ?
C23A C22A H22A . . 123.8 ?
Fe1 C22A H22A . . 124.4 ?
C21A C20A C19A . . 107.4(17) ?
C21A C20A Fe1 . . 70.9(12) ?
C19A C20A Fe1 . . 73.9(16) ?
C21A C20A H20A . . 126.3 ?
C19A C20A H20A . . 126.3 ?
Fe1 C20A H20A . . 120.8 ?
C20A C19A C23A . . 110.3(18) ?
C20A C19A Fe1 . . 65.5(15) ?
C23A C19A Fe1 . . 65.7(17) ?
C20A C19A H19A . . 124.9 ?
C23A C19A H19A . . 124.9 ?
Fe1 C19A H19A . . 136.3 ?
C22A C23A C19A . . 103.2(15) ?
C22A C23A Fe1 . . 66.7(12) ?
C19A C23A Fe1 . . 73.7(17) ?
C22A C23A H23A . . 128.4 ?
C19A C23A H23A . . 128.4 ?
Fe1 C23A H23A . . 123.0 ?
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
C14 C15 . 1.411(4) ?
C14 C18 . 1.421(3) ?
C14 C3 . 1.488(3) ?
C14 Fe1 . 2.029(2) ?
C15 C16 . 1.429(4) ?
C15 Fe1 . 2.025(3) ?
C15 H15 . 0.9300 ?
C16 C17 . 1.395(4) ?
C16 Fe1 . 2.029(3) ?
C16 H16 . 0.9300 ?
C17 C18 . 1.411(4) ?
C17 Fe1 . 2.050(3) ?
C17 H17 . 0.9300 ?
C18 Fe1 . 2.038(3) ?
C18 H18 . 0.9300 ?
C3 O2 . 1.449(3) ?
C3 C3A . 1.546(3) ?
C3 H3 . 0.9800 ?
C3A C4 . 1.512(3) ?
C3A C10 . 1.528(3) ?
C3A C9B . 1.540(3) ?
C9B N9C . 1.469(3) ?
C9B C9A . 1.516(3) ?
C9B C1 . 1.539(3) ?
C1 O1 . 1.193(3) ?
C1 O2 . 1.352(3) ?
C10 C10A . 1.523(4) ?
C10 H10A . 0.9700 ?
C10 H10B . 0.9700 ?
C10A N9C . 1.484(3) ?
C10A C11 . 1.533(4) ?
C10A H10C . 0.9800 ?
C11 C12 . 1.542(6) ?
C11 C12A . 1.547(12) ?
C11 H11A . 0.9700 ?
C11 H11B . 0.9700 ?
C12 C13 . 1.443(6) ?
C12 H12A . 0.9700 ?
C12 H12B . 0.9700 ?
C12A C13 . 1.423(12) ?
C12A H12C . 0.9700 ?
C12A H12D . 0.9700 ?
C13 N9C . 1.459(4) ?
C13 H13A . 0.9700 ?
C13 H13B . 0.9700 ?
C9A C5A . 1.382(3) ?
C9A C9 . 1.391(3) ?
C9 C8 . 1.375(4) ?
C9 H9 . 0.9300 ?
C8 C7 . 1.376(4) ?
C8 H8 . 0.9300 ?
C7 C6 . 1.375(4) ?
C7 H7 . 0.9300 ?
C6 C5A . 1.395(3) ?
C6 H6 . 0.9300 ?
C5A N5 . 1.407(3) ?
C4 O3 . 1.233(3) ?
C4 N5 . 1.339(3) ?
N5 H5A . 0.8600 ?
Fe1 C19 . 1.970(16) ?
Fe1 C22A . 1.973(15) ?
Fe1 C20 . 2.012(11) ?
Fe1 C23 . 2.016(15) ?
Fe1 C20A . 2.02(3) ?
Fe1 C23A . 2.03(3) ?
Fe1 C21 . 2.030(10) ?
C19 C23 . 1.301(14) ?
C19 C20 . 1.348(14) ?
C19 H19 . 0.9300 ?
C20 C21 . 1.397(15) ?
C20 H20 . 0.9300 ?
C21 C22 . 1.415(11) ?
C21 H21 . 0.9300 ?
C22 C23 . 1.367(15) ?
C22 H22 . 0.9300 ?
C23 H23 . 0.9300 ?
C21A C22A . 1.4499(10) ?
C21A C20A . 1.4499(10) ?
C21A H21A . 0.9300 ?
C22A C23A . 1.4499(10) ?
C22A H22A . 0.9300 ?
C20A C19A . 1.4499(10) ?
C20A H20A . 0.9300 ?
C19A C23A . 1.4500(10) ?
C19A H19A . 0.9300 ?
C23A H23A . 0.9300 ?
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
C10 H10B O3 . 0.97 2.47 2.877(3) 104.7 y
C9 H9 O1 . 0.93 2.58 3.128(3) 117.8 y
C10A H10C O1 4_566 0.98 2.56 3.371(3) 140.0 y
N5 H5A O3 3_655 0.86 1.99 2.840(3) 168.4 y
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
C18 C14 C15 C16 . . . . 0.0(3) ?
C3 C14 C15 C16 . . . . -178.4(2) ?
Fe1 C14 C15 C16 . . . . 59.68(19) ?
C18 C14 C15 Fe1 . . . . -59.70(18) ?
C3 C14 C15 Fe1 . . . . 122.0(3) ?
C14 C15 C16 C17 . . . . 0.1(3) ?
Fe1 C15 C16 C17 . . . . 59.9(2) ?
C14 C15 C16 Fe1 . . . . -59.85(19) ?
C15 C16 C17 C18 . . . . -0.1(3) ?
Fe1 C16 C17 C18 . . . . 58.81(19) ?
C15 C16 C17 Fe1 . . . . -58.9(2) ?
C16 C17 C18 C14 . . . . 0.1(3) ?
Fe1 C17 C18 C14 . . . . 58.84(18) ?
C16 C17 C18 Fe1 . . . . -58.7(2) ?
C15 C14 C18 C17 . . . . -0.1(3) ?
C3 C14 C18 C17 . . . . 178.4(2) ?
Fe1 C14 C18 C17 . . . . -59.51(19) ?
C15 C14 C18 Fe1 . . . . 59.45(18) ?
C3 C14 C18 Fe1 . . . . -122.1(2) ?
C15 C14 C3 O2 . . . . -37.1(4) ?
C18 C14 C3 O2 . . . . 144.9(2) ?
Fe1 C14 C3 O2 . . . . 55.3(3) ?
C15 C14 C3 C3A . . . . 81.3(3) ?
C18 C14 C3 C3A . . . . -96.8(3) ?
Fe1 C14 C3 C3A . . . . 173.62(16) ?
O2 C3 C3A C4 . . . . -154.81(18) ?
C14 C3 C3A C4 . . . . 83.1(3) ?
O2 C3 C3A C10 . . . . 76.9(2) ?
C14 C3 C3A C10 . . . . -45.2(3) ?
O2 C3 C3A C9B . . . . -32.7(2) ?
C14 C3 C3A C9B . . . . -154.8(2) ?
C4 C3A C9B N9C . . . . -96.0(2) ?
C10 C3A C9B N9C . . . . 26.7(2) ?
C3 C3A C9B N9C . . . . 145.68(18) ?
C4 C3A C9B C9A . . . . 35.1(3) ?
C10 C3A C9B C9A . . . . 157.72(19) ?
C3 C3A C9B C9A . . . . -83.3(2) ?
C4 C3A C9B C1 . . . . 148.9(2) ?
C10 C3A C9B C1 . . . . -88.4(2) ?
C3 C3A C9B C1 . . . . 30.6(2) ?
N9C C9B C1 O1 . . . . 47.7(3) ?
C9A C9B C1 O1 . . . . -79.7(3) ?
C3A C9B C1 O1 . . . . 161.5(2) ?
N9C C9B C1 O2 . . . . -133.0(2) ?
C9A C9B C1 O2 . . . . 99.6(2) ?
C3A C9B C1 O2 . . . . -19.2(2) ?
C4 C3A C10 C10A . . . . 89.9(2) ?
C9B C3A C10 C10A . . . . -33.7(2) ?
C3 C3A C10 C10A . . . . -143.8(2) ?
C3A C10 C10A N9C . . . . 29.6(2) ?
C3A C10 C10A C11 . . . . -88.2(3) ?
N9C C10A C11 C12 . . . . -3.7(4) ?
C10 C10A C11 C12 . . . . 114.2(4) ?
N9C C10A C11 C12A . . . . 32.8(7) ?
C10 C10A C11 C12A . . . . 150.8(7) ?
C10A C11 C12 C13 . . . . 22.7(5) ?
C12A C11 C12 C13 . . . . -62.6(8) ?
C10A C11 C12A C13 . . . . -38.1(10) ?
C12 C11 C12A C13 . . . . 64.5(9) ?
C11 C12A C13 C12 . . . . -64.6(9) ?
C11 C12A C13 N9C . . . . 30.2(11) ?
C11 C12 C13 C12A . . . . 64.6(8) ?
C11 C12 C13 N9C . . . . -34.1(5) ?
N9C C9B C9A C5A . . . . 106.3(2) ?
C1 C9B C9A C5A . . . . -130.4(2) ?
C3A C9B C9A C5A . . . . -20.4(3) ?
N9C C9B C9A C9 . . . . -71.7(3) ?
C1 C9B C9A C9 . . . . 51.6(3) ?
C3A C9B C9A C9 . . . . 161.7(2) ?
C5A C9A C9 C8 . . . . 1.7(4) ?
C9B C9A C9 C8 . . . . 179.6(2) ?
C9A C9 C8 C7 . . . . 0.0(4) ?
C9 C8 C7 C6 . . . . -1.2(4) ?
C8 C7 C6 C5A . . . . 0.7(4) ?
C9 C9A C5A C6 . . . . -2.1(4) ?
C9B C9A C5A C6 . . . . 179.8(2) ?
C9 C9A C5A N5 . . . . 177.2(2) ?
C9B C9A C5A N5 . . . . -0.8(3) ?
C7 C6 C5A C9A . . . . 1.0(4) ?
C7 C6 C5A N5 . . . . -178.4(2) ?
C10 C3A C4 O3 . . . . 35.8(3) ?
C9B C3A C4 O3 . . . . 152.1(2) ?
C3 C3A C4 O3 . . . . -93.3(3) ?
C10 C3A C4 N5 . . . . -146.5(2) ?
C9B C3A C4 N5 . . . . -30.3(3) ?
C3 C3A C4 N5 . . . . 84.3(3) ?
C12A C13 N9C C9B . . . . -130.2(8) ?
C12 C13 N9C C9B . . . . -89.0(4) ?
C12A C13 N9C C10A . . . . -8.7(8) ?
C12 C13 N9C C10A . . . . 32.5(4) ?
C9A C9B N9C C13 . . . . -17.6(3) ?
C1 C9B N9C C13 . . . . -139.4(2) ?
C3A C9B N9C C13 . . . . 111.7(2) ?
C9A C9B N9C C10A . . . . -138.3(2) ?
C1 C9B N9C C10A . . . . 99.9(2) ?
C3A C9B N9C C10A . . . . -9.0(2) ?
C10 C10A N9C C13 . . . . -141.1(2) ?
C11 C10A N9C C13 . . . . -16.5(3) ?
C10 C10A N9C C9B . . . . -12.8(2) ?
C11 C10A N9C C9B . . . . 111.7(2) ?
O3 C4 N5 C5A . . . . -173.3(2) ?
C3A C4 N5 C5A . . . . 9.0(4) ?
C9A C5A N5 C4 . . . . 7.5(4) ?
C6 C5A N5 C4 . . . . -173.1(2) ?
O1 C1 O2 C3 . . . . 177.8(2) ?
C9B C1 O2 C3 . . . . -1.6(3) ?
C14 C3 O2 C1 . . . . 147.5(2) ?
C3A C3 O2 C1 . . . . 21.8(2) ?
C14 C15 Fe1 C19 . . . . -106.0(5) ?
C16 C15 Fe1 C19 . . . . 135.6(5) ?
C14 C15 Fe1 C20 . . . . -148.8(4) ?
C16 C15 Fe1 C20 . . . . 92.8(5) ?
C14 C15 Fe1 C23 . . . . -68.6(6) ?
C16 C15 Fe1 C23 . . . . 173.1(6) ?
C14 C15 Fe1 C20A . . . . -139.9(9) ?
C16 C15 Fe1 C20A . . . . 101.7(9) ?
C16 C15 Fe1 C14 . . . . -118.3(2) ?
C14 C15 Fe1 C23A . . . . -62.8(13) ?
C16 C15 Fe1 C23A . . . . 178.9(13) ?
C14 C15 Fe1 C16 . . . . 118.3(2) ?
C14 C15 Fe1 C21 . . . . 173.9(6) ?
C16 C15 Fe1 C21 . . . . 55.6(7) ?
C14 C15 Fe1 C18 . . . . 38.06(15) ?
C16 C15 Fe1 C18 . . . . -80.28(19) ?
C14 C15 Fe1 C17 . . . . 81.59(17) ?
C16 C15 Fe1 C17 . . . . -36.75(18) ?
C15 C14 Fe1 C19 . . . . 92.1(5) ?
C18 C14 Fe1 C19 . . . . -149.0(5) ?
C3 C14 Fe1 C19 . . . . -31.1(5) ?
C15 C14 Fe1 C22A . . . . 179.2(8) ?
C18 C14 Fe1 C22A . . . . -62.0(8) ?
C3 C14 Fe1 C22A . . . . 56.0(8) ?
C15 C14 Fe1 C20 . . . . 60.3(6) ?
C18 C14 Fe1 C20 . . . . 179.1(6) ?
C3 C14 Fe1 C20 . . . . -62.9(7) ?
C15 C14 Fe1 C23 . . . . 132.9(5) ?
C18 C14 Fe1 C23 . . . . -108.3(5) ?
C3 C14 Fe1 C23 . . . . 9.7(5) ?
C15 C14 Fe1 C20A . . . . 56.3(10) ?
C18 C14 Fe1 C20A . . . . 175.1(10) ?
C3 C14 Fe1 C20A . . . . -66.9(10) ?
C18 C14 Fe1 C15 . . . . 118.8(2) ?
C3 C14 Fe1 C15 . . . . -123.2(3) ?
C15 C14 Fe1 C23A . . . . 142.8(8) ?
C18 C14 Fe1 C23A . . . . -98.4(8) ?
C3 C14 Fe1 C23A . . . . 19.6(9) ?
C15 C14 Fe1 C16 . . . . -38.58(18) ?
C18 C14 Fe1 C16 . . . . 80.26(19) ?
C3 C14 Fe1 C16 . . . . -161.8(3) ?
C15 C14 Fe1 C21 . . . . -164.6(14) ?
C18 C14 Fe1 C21 . . . . -45.7(14) ?
C3 C14 Fe1 C21 . . . . 72.3(14) ?
C15 C14 Fe1 C18 . . . . -118.8(2) ?
C3 C14 Fe1 C18 . . . . 118.0(3) ?
C15 C14 Fe1 C17 . . . . -81.68(18) ?
C18 C14 Fe1 C17 . . . . 37.16(18) ?
C3 C14 Fe1 C17 . . . . 155.1(3) ?
C17 C16 Fe1 C19 . . . . 172.7(7) ?
C15 C16 Fe1 C19 . . . . -67.5(7) ?
C17 C16 Fe1 C22A . . . . 71.0(10) ?
C15 C16 Fe1 C22A . . . . -169.1(9) ?
C17 C16 Fe1 C20 . . . . 132.4(5) ?
C15 C16 Fe1 C20 . . . . -107.7(5) ?
C17 C16 Fe1 C20A . . . . 150.2(8) ?
C15 C16 Fe1 C20A . . . . -89.9(8) ?
C17 C16 Fe1 C15 . . . . -119.9(2) ?
C17 C16 Fe1 C14 . . . . -81.80(18) ?
C15 C16 Fe1 C14 . . . . 38.09(16) ?
C17 C16 Fe1 C21 . . . . 87.8(5) ?
C15 C16 Fe1 C21 . . . . -152.3(5) ?
C17 C16 Fe1 C18 . . . . -37.58(16) ?
C15 C16 Fe1 C18 . . . . 82.31(18) ?
C15 C16 Fe1 C17 . . . . 119.9(2) ?
C17 C18 Fe1 C19 . . . . 176.9(7) ?
C14 C18 Fe1 C19 . . . . 57.1(7) ?
C17 C18 Fe1 C22A . . . . -92.5(9) ?
C14 C18 Fe1 C22A . . . . 147.7(9) ?
C17 C18 Fe1 C23 . . . . -150.7(5) ?
C14 C18 Fe1 C23 . . . . 89.5(5) ?
C17 C18 Fe1 C15 . . . . 81.9(2) ?
C14 C18 Fe1 C15 . . . . -37.91(15) ?
C17 C18 Fe1 C14 . . . . 119.8(3) ?
C17 C18 Fe1 C23A . . . . -139.7(8) ?
C14 C18 Fe1 C23A . . . . 100.5(8) ?
C17 C18 Fe1 C16 . . . . 37.23(18) ?
C14 C18 Fe1 C16 . . . . -82.55(18) ?
C17 C18 Fe1 C21 . . . . -71.0(5) ?
C14 C18 Fe1 C21 . . . . 169.3(4) ?
C14 C18 Fe1 C17 . . . . -119.8(3) ?
C16 C17 Fe1 C22A . . . . -133.0(10) ?
C18 C17 Fe1 C22A . . . . 107.6(10) ?
C16 C17 Fe1 C20 . . . . -71.5(6) ?
C18 C17 Fe1 C20 . . . . 169.1(6) ?
C16 C17 Fe1 C23 . . . . 174.4(8) ?
C18 C17 Fe1 C23 . . . . 54.9(8) ?
C16 C17 Fe1 C20A . . . . -47.1(10) ?
C18 C17 Fe1 C20A . . . . -166.5(10) ?
C16 C17 Fe1 C15 . . . . 37.89(17) ?
C18 C17 Fe1 C15 . . . . -81.52(18) ?
C16 C17 Fe1 C14 . . . . 81.79(18) ?
C18 C17 Fe1 C14 . . . . -37.62(16) ?
C16 C17 Fe1 C23A . . . . -175.5(12) ?
C18 C17 Fe1 C23A . . . . 65.0(12) ?
C18 C17 Fe1 C16 . . . . -119.4(3) ?
C16 C17 Fe1 C21 . . . . -110.2(5) ?
C18 C17 Fe1 C21 . . . . 130.4(5) ?
C16 C17 Fe1 C18 . . . . 119.4(3) ?
C22A Fe1 C19 C23 . . . . -55.9(11) ?
C20 Fe1 C19 C23 . . . . -117.0(11) ?
C20A Fe1 C19 C23 . . . . -144.8(16) ?
C15 Fe1 C19 C23 . . . . 133.0(8) ?
C14 Fe1 C19 C23 . . . . 88.8(9) ?
C23A Fe1 C19 C23 . . . . -10.7(14) ?
C16 Fe1 C19 C23 . . . . 173.5(7) ?
C21 Fe1 C19 C23 . . . . -79.2(8) ?
C18 Fe1 C19 C23 . . . . 51.2(12) ?
C22A Fe1 C19 C20 . . . . 61.1(8) ?
C23 Fe1 C19 C20 . . . . 117.0(11) ?
C20A Fe1 C19 C20 . . . . -27.8(10) ?
C15 Fe1 C19 C20 . . . . -110.1(8) ?
C14 Fe1 C19 C20 . . . . -154.2(7) ?
C23A Fe1 C19 C20 . . . . 106.3(12) ?
C16 Fe1 C19 C20 . . . . -69.5(9) ?
C21 Fe1 C19 C20 . . . . 37.8(6) ?
C18 Fe1 C19 C20 . . . . 168.2(7) ?
C23 C19 C20 C21 . . . . 4.3(17) ?
Fe1 C19 C20 C21 . . . . -59.7(8) ?
C23 C19 C20 Fe1 . . . . 64.0(13) ?
C22A Fe1 C20 C19 . . . . -96.6(8) ?
C23 Fe1 C20 C19 . . . . -37.5(6) ?
C20A Fe1 C20 C19 . . . . 58(3) ?
C15 Fe1 C20 C19 . . . . 88.4(7) ?
C14 Fe1 C20 C19 . . . . 48.3(10) ?
C23A Fe1 C20 C19 . . . . -48.9(9) ?
C16 Fe1 C20 C19 . . . . 134.0(7) ?
C21 Fe1 C20 C19 . . . . -119.3(8) ?
C17 Fe1 C20 C19 . . . . 175.3(6) ?
C19 Fe1 C20 C21 . . . . 119.3(8) ?
C22A Fe1 C20 C21 . . . . 22.7(7) ?
C23 Fe1 C20 C21 . . . . 81.8(6) ?
C20A Fe1 C20 C21 . . . . 178(3) ?
C15 Fe1 C20 C21 . . . . -152.3(5) ?
C14 Fe1 C20 C21 . . . . 167.6(6) ?
C23A Fe1 C20 C21 . . . . 70.4(8) ?
C16 Fe1 C20 C21 . . . . -106.7(5) ?
C17 Fe1 C20 C21 . . . . -65.4(6) ?
C19 C20 C21 C22 . . . . -3.9(16) ?
Fe1 C20 C21 C22 . . . . -62.4(10) ?
C19 C20 C21 Fe1 . . . . 58.5(10) ?
C19 Fe1 C21 C20 . . . . -37.0(5) ?
C22A Fe1 C21 C20 . . . . -121.2(14) ?
C23 Fe1 C21 C20 . . . . -78.6(7) ?
C20A Fe1 C21 C20 . . . . -0.9(12) ?
C15 Fe1 C21 C20 . . . . 55.2(8) ?
C14 Fe1 C21 C20 . . . . -145.3(14) ?
C23A Fe1 C21 C20 . . . . -87.8(10) ?
C16 Fe1 C21 C20 . . . . 93.1(6) ?
C18 Fe1 C21 C20 . . . . 176.6(5) ?
C17 Fe1 C21 C20 . . . . 136.1(6) ?
C19 Fe1 C21 C22 . . . . 79.6(9) ?
C22A Fe1 C21 C22 . . . . -4.6(13) ?
C20 Fe1 C21 C22 . . . . 116.6(10) ?
C23 Fe1 C21 C22 . . . . 38.0(9) ?
C20A Fe1 C21 C22 . . . . 115.7(12) ?
C15 Fe1 C21 C22 . . . . 171.7(6) ?
C14 Fe1 C21 C22 . . . . -29(2) ?
C23A Fe1 C21 C22 . . . . 28.8(10) ?
C16 Fe1 C21 C22 . . . . -150.3(8) ?
C18 Fe1 C21 C22 . . . . -66.8(9) ?
C17 Fe1 C21 C22 . . . . -107.3(8) ?
C20 C21 C22 C23 . . . . 2.0(17) ?
Fe1 C21 C22 C23 . . . . -58.7(11) ?
C20 C21 C22 Fe1 . . . . 60.7(8) ?
C19 Fe1 C22 C23 . . . . 34.4(9) ?
C22A Fe1 C22 C23 . . . . 122(2) ?
C20 Fe1 C22 C23 . . . . 77.7(9) ?
C20A Fe1 C22 C23 . . . . 66.1(11) ?
C15 Fe1 C22 C23 . . . . -42(3) ?
C14 Fe1 C22 C23 . . . . -70.2(11) ?
C23A Fe1 C22 C23 . . . . -4(2) ?
C16 Fe1 C22 C23 . . . . 173.7(6) ?
C21 Fe1 C22 C23 . . . . 116.8(14) ?
C18 Fe1 C22 C23 . . . . -110.3(9) ?
C17 Fe1 C22 C23 . . . . -153.0(8) ?
C19 Fe1 C22 C21 . . . . -82.4(9) ?
C22A Fe1 C22 C21 . . . . 5.2(14) ?
C20 Fe1 C22 C21 . . . . -39.1(8) ?
C23 Fe1 C22 C21 . . . . -116.8(14) ?
C20A Fe1 C22 C21 . . . . -50.8(10) ?
C15 Fe1 C22 C21 . . . . -158.8(15) ?
C14 Fe1 C22 C21 . . . . 172.9(6) ?
C23A Fe1 C22 C21 . . . . -121(2) ?
C16 Fe1 C22 C21 . . . . 56.9(13) ?
C18 Fe1 C22 C21 . . . . 132.9(8) ?
C17 Fe1 C22 C21 . . . . 90.1(9) ?
C20 C19 C23 C22 . . . . -3(2) ?
Fe1 C19 C23 C22 . . . . 60.3(13) ?
C20 C19 C23 Fe1 . . . . -63.4(11) ?
C21 C22 C23 C19 . . . . 1(2) ?
Fe1 C22 C23 C19 . . . . -58.0(13) ?
C21 C22 C23 Fe1 . . . . 58.7(10) ?
C22A Fe1 C23 C19 . . . . 102.2(12) ?
C20 Fe1 C23 C19 . . . . 38.9(8) ?
C20A Fe1 C23 C19 . . . . 20.0(10) ?
C15 Fe1 C23 C19 . . . . -67.4(10) ?
C14 Fe1 C23 C19 . . . . -107.4(9) ?
C23A Fe1 C23 C19 . . . . 133(7) ?
C21 Fe1 C23 C19 . . . . 83.7(9) ?
C18 Fe1 C23 C19 . . . . -151.4(8) ?
C17 Fe1 C23 C19 . . . . 172.4(8) ?
C19 Fe1 C23 C22 . . . . -122.9(13) ?
C22A Fe1 C23 C22 . . . . -20.7(9) ?
C20 Fe1 C23 C22 . . . . -84.0(9) ?
C20A Fe1 C23 C22 . . . . -102.9(10) ?
C15 Fe1 C23 C22 . . . . 169.8(7) ?
C14 Fe1 C23 C22 . . . . 129.7(8) ?
C23A Fe1 C23 C22 . . . . 10(6) ?
C21 Fe1 C23 C22 . . . . -39.2(8) ?
C18 Fe1 C23 C22 . . . . 85.8(9) ?
C17 Fe1 C23 C22 . . . . 49.5(13) ?
C19 Fe1 C21A C22A . . . . 85.7(10) ?
C20 Fe1 C21A C22A . . . . 107.9(19) ?
C23 Fe1 C21A C22A . . . . 47.2(9) ?
C20A Fe1 C21A C22A . . . . 119.6(15) ?
C15 Fe1 C21A C22A . . . . -179.8(7) ?
C14 Fe1 C21A C22A . . . . 166(3) ?
C23A Fe1 C21A C22A . . . . 36.9(9) ?
C16 Fe1 C21A C22A . . . . -141.3(9) ?
C21 Fe1 C21A C22A . . . . -13.2(14) ?
C18 Fe1 C21A C22A . . . . -68.4(14) ?
C17 Fe1 C21A C22A . . . . -99.6(9) ?
C19 Fe1 C21A C20A . . . . -34.0(13) ?
C22A Fe1 C21A C20A . . . . -119.6(15) ?
C20 Fe1 C21A C20A . . . . -11.7(17) ?
C23 Fe1 C21A C20A . . . . -72.5(13) ?
C15 Fe1 C21A C20A . . . . 60.6(15) ?
C14 Fe1 C21A C20A . . . . 46(4) ?
C23A Fe1 C21A C20A . . . . -82.7(12) ?
C16 Fe1 C21A C20A . . . . 99.0(14) ?
C21 Fe1 C21A C20A . . . . -133(2) ?
C18 Fe1 C21A C20A . . . . 171.9(11) ?
C17 Fe1 C21A C20A . . . . 140.8(13) ?
C20A C21A C22A C23A . . . . -4(3) ?
Fe1 C21A C22A C23A . . . . -59.9(19) ?
C20A C21A C22A Fe1 . . . . 56.3(15) ?
C19 Fe1 C22A C21A . . . . -73.4(10) ?
C20 Fe1 C22A C21A . . . . -29.9(10) ?
C23 Fe1 C22A C21A . . . . -114.3(12) ?
C20A Fe1 C22A C21A . . . . -37.7(9) ?
C14 Fe1 C22A C21A . . . . -175.4(8) ?
C23A Fe1 C22A C21A . . . . -122.2(16) ?
C16 Fe1 C22A C21A . . . . 57.6(11) ?
C21 Fe1 C22A C21A . . . . 13.3(12) ?
C18 Fe1 C22A C21A . . . . 143.5(9) ?
C17 Fe1 C22A C21A . . . . 98.9(10) ?
C19 Fe1 C22A C23A . . . . 48.8(13) ?
C20 Fe1 C22A C23A . . . . 92.3(13) ?
C23 Fe1 C22A C23A . . . . 7.9(15) ?
C20A Fe1 C22A C23A . . . . 84.4(12) ?
C14 Fe1 C22A C23A . . . . -53.2(16) ?
C16 Fe1 C22A C23A . . . . 179.8(12) ?
C21 Fe1 C22A C23A . . . . 135.5(19) ?
C18 Fe1 C22A C23A . . . . -94.3(13) ?
C17 Fe1 C22A C23A . . . . -138.9(13) ?
C22A C21A C20A C19A . . . . 10(3) ?
Fe1 C21A C20A C19A . . . . 65(2) ?
C22A C21A C20A Fe1 . . . . -54.9(13) ?
C19 Fe1 C20A C21A . . . . 115.8(17) ?
C22A Fe1 C20A C21A . . . . 38.1(9) ?
C20 Fe1 C20A C21A . . . . 17(2) ?
C23 Fe1 C20A C21A . . . . 93.2(13) ?
C15 Fe1 C20A C21A . . . . -136.4(14) ?
C14 Fe1 C20A C21A . . . . -170.2(12) ?
C23A Fe1 C20A C21A . . . . 83.1(11) ?
C16 Fe1 C20A C21A . . . . -93.8(14) ?
C21 Fe1 C20A C21A . . . . 18.6(11) ?
C17 Fe1 C20A C21A . . . . -64.2(15) ?
C19 Fe1 C20A C19A . . . . 0.4(17) ?
C22A Fe1 C20A C19A . . . . -77.3(13) ?
C20 Fe1 C20A C19A . . . . -99(3) ?
C23 Fe1 C20A C19A . . . . -22.3(14) ?
C15 Fe1 C20A C19A . . . . 108.2(14) ?
C14 Fe1 C20A C19A . . . . 74.3(16) ?
C23A Fe1 C20A C19A . . . . -32.4(12) ?
C16 Fe1 C20A C19A . . . . 150.8(14) ?
C21 Fe1 C20A C19A . . . . -96.9(14) ?
C17 Fe1 C20A C19A . . . . -179.7(11) ?
C21A C20A C19A C23A . . . . -14(3) ?
Fe1 C20A C19A C23A . . . . 49(2) ?
C21A C20A C19A Fe1 . . . . -63.4(17) ?
C19 Fe1 C19A C20A . . . . -2(7) ?
C22A Fe1 C19A C20A . . . . 86.0(13) ?
C20 Fe1 C19A C20A . . . . 24.4(10) ?
C23 Fe1 C19A C20A . . . . 139(2) ?
C15 Fe1 C19A C20A . . . . -84.8(15) ?
C14 Fe1 C19A C20A . . . . -128.7(13) ?
C23A Fe1 C19A C20A . . . . 129(2) ?
C16 Fe1 C19A C20A . . . . -47(2) ?
C21 Fe1 C19A C20A . . . . 63.3(12) ?
C18 Fe1 C19A C20A . . . . -166.5(10) ?
C19 Fe1 C19A C23A . . . . -130(9) ?
C22A Fe1 C19A C23A . . . . -42.6(12) ?
C20 Fe1 C19A C23A . . . . -104.3(17) ?
C23 Fe1 C19A C23A . . . . 10.2(17) ?
C20A Fe1 C19A C23A . . . . -129(2) ?
C15 Fe1 C19A C23A . . . . 146.6(14) ?
C14 Fe1 C19A C23A . . . . 102.6(15) ?
C16 Fe1 C19A C23A . . . . -175.5(12) ?
C21 Fe1 C19A C23A . . . . -65.3(13) ?
C18 Fe1 C19A C23A . . . . 64.9(19) ?
C21A C22A C23A C19A . . . . -5(3) ?
Fe1 C22A C23A C19A . . . . -65(2) ?
C21A C22A C23A Fe1 . . . . 60.9(15) ?
C20A C19A C23A C22A . . . . 11(4) ?
Fe1 C19A C23A C22A . . . . 60.5(18) ?
C20A C19A C23A Fe1 . . . . -49(2) ?
C19 Fe1 C23A C22A . . . . -104.7(16) ?
C20 Fe1 C23A C22A . . . . -62.6(11) ?
C23 Fe1 C23A C22A . . . . -144(7) ?
C20A Fe1 C23A C22A . . . . -80.3(11) ?
C15 Fe1 C23A C22A . . . . -168.4(11) ?
C14 Fe1 C23A C22A . . . . 152.1(12) ?
C21 Fe1 C23A C22A . . . . -17.3(8) ?
C18 Fe1 C23A C22A . . . . 107.3(13) ?
C17 Fe1 C23A C22A . . . . 67.5(16) ?
C19 Fe1 C23A C19A . . . . 7.9(17) ?
C22A Fe1 C23A C19A . . . . 112.6(19) ?
C20 Fe1 C23A C19A . . . . 50.0(14) ?
C23 Fe1 C23A C19A . . . . -31(6) ?
C20A Fe1 C23A C19A . . . . 32.4(12) ?
C15 Fe1 C23A C19A . . . . -56(2) ?
C14 Fe1 C23A C19A . . . . -95.2(15) ?
C21 Fe1 C23A C19A . . . . 95.3(15) ?
C18 Fe1 C23A C19A . . . . -140.1(14) ?
C17 Fe1 C23A C19A . . . . -179.9(12) ?
