#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:26:53 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180299 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/13/7151362.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_7151362
loop_
_publ_author_name
'Baldridge, Kim K.'
'Donovan-Merkert, Bernadette T.'
'O'Connor, Joseph M.'
'Lee, Linda I.'
'Closson, Adam'
'Fandrick, Daniel'
'Tran, Tuan'
'Bunker, Kevin D.'
'Fouzi, Mouffouk'
'Gantzel, Peter'
_publ_section_title
;
 Ring-strain effects on the oxidation potential of enediynes and
 enediyne complexes
;
_journal_issue                   5
_journal_name_full               'Organic &  Biomolecular Chemistry'
_journal_page_first              763
_journal_paper_doi               10.1039/b209285a
_journal_volume                  1
_journal_year                    2003
_chemical_formula_sum            'C19 H18 Fe'
_chemical_formula_weight         302.18
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.38(4)
_cell_angle_beta                 91.75(5)
_cell_angle_gamma                103.08(5)
_cell_formula_units_Z            4
_cell_length_a                   10.055(7)
_cell_length_b                   11.047(6)
_cell_length_c                   14.409(8)
_cell_measurement_temperature    186(2)
_cell_volume                     1479.5(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      186(2)
_diffrn_measured_fraction_theta_full 0.942
_diffrn_measured_fraction_theta_max 0.942
_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  0.0291
_diffrn_reflns_av_sigmaI/netI    0.0504
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5076
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    1.006
_exptl_absorpt_correction_T_max  0.8846
_exptl_absorpt_correction_T_min  0.5395
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.628
_refine_diff_density_min         -0.738
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         4904
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0572
_refine_ls_shift/su_max          0.053
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0771P)²+1.8366P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1365
_refine_ls_wR_factor_ref         0.1521
_reflns_number_gt                3751
_reflns_number_total             4904
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b209285a.txt
_cod_data_source_block           d
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1479.5(14)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7151362
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.77062(7) 0.17456(6) 0.64964(5) 0.0305(2) Uani 1 1 d . . .
Fe2 Fe 0.35694(6) 0.54322(6) 0.66813(4) 0.0272(2) Uani 1 1 d . . .
C1A C 0.6475(6) 0.2103(5) 0.5518(4) 0.0504(14) Uani 1 1 d . . .
H1A H 0.6139 0.1537 0.4867 0.060 Uiso 1 1 d R . .
C2A C 0.7694(7) 0.3098(6) 0.5799(5) 0.0584(17) Uani 1 1 d . . .
H2A H 0.8342 0.3327 0.5366 0.070 Uiso 1 1 d R . .
C3A C 0.7809(6) 0.3690(5) 0.6811(5) 0.0512(15) Uani 1 1 d . . .
H3A H 0.8546 0.4398 0.7195 0.061 Uiso 1 1 d R . .
C4A C 0.6649(5) 0.3078(4) 0.7187(3) 0.0349(11) Uani 1 1 d . . .
C5A C 0.5793(5) 0.2066(4) 0.6370(3) 0.0343(10) Uani 1 1 d . . .
C1B C 0.7492(5) -0.0120(5) 0.6524(5) 0.0493(14) Uani 1 1 d . . .
H1B H 0.6640 -0.0772 0.6416 0.059 Uiso 1 1 d R . .
C2B C 0.8330(6) 0.0104(5) 0.5792(4) 0.0467(13) Uani 1 1 d . . .
H2B H 0.8155 -0.0366 0.5105 0.056 Uiso 1 1 d R . .
C3B C 0.9490(5) 0.1151(5) 0.6264(4) 0.0476(13) Uani 1 1 d . . .
H3B H 1.0233 0.1512 0.5946 0.057 Uiso 1 1 d R . .
C4B C 0.9344(6) 0.1555(6) 0.7267(4) 0.0507(14) Uani 1 1 d . . .
H4B H 0.9979 0.2248 0.7758 0.061 Uiso 1 1 d R . .
C5B C 0.8119(6) 0.0785(6) 0.7428(4) 0.0508(14) Uani 1 1 d . . .
H5B H 0.7768 0.0853 0.8049 0.061 Uiso 1 1 d R . .
C1C C 0.1960(5) 0.4360(5) 0.5651(4) 0.0402(12) Uani 1 1 d . . .
H1A' H 0.1830 0.4406 0.5001 0.048 Uiso 1 1 d R . .
C2C C 0.2641(5) 0.3524(4) 0.5942(4) 0.0438(13) Uani 1 1 d . . .
H2A' H 0.3058 0.2898 0.5517 0.053 Uiso 1 1 d R . .
C3C C 0.2617(5) 0.3752(4) 0.6958(4) 0.0403(12) Uani 1 1 d . . .
H3A' H 0.3004 0.3319 0.7345 0.048 Uiso 1 1 d R . .
C4C C 0.1898(5) 0.4758(4) 0.7319(3) 0.0377(11) Uani 1 1 d . . .
C5C C 0.1484(5) 0.5144(4) 0.6500(3) 0.0344(11) Uani 1 1 d . . .
C1D C 0.4428(5) 0.7337(4) 0.6789(3) 0.0365(11) Uani 1 1 d . . .
H1B' H 0.3949 0.7956 0.6693 0.044 Uiso 1 1 d R . .
C2D C 0.5007(5) 0.6489(4) 0.6062(3) 0.0357(11) Uani 1 1 d . . .
H2B' H 0.4990 0.6439 0.5385 0.043 Uiso 1 1 d R . .
C3D C 0.5628(5) 0.5740(5) 0.6513(4) 0.0372(11) Uani 1 1 d . . .
H3B' H 0.6097 0.5089 0.6191 0.045 Uiso 1 1 d R . .
C4D C 0.5415(5) 0.6108(5) 0.7509(4) 0.0406(12) Uani 1 1 d . . .
H4B' H 0.5721 0.5757 0.7987 0.049 Uiso 1 1 d R . .
C5D C 0.4682(5) 0.7098(5) 0.7683(3) 0.0403(12) Uani 1 1 d . . .
H5B' H 0.4402 0.7531 0.8300 0.048 Uiso 1 1 d R . .
C1 C 0.4551(5) 0.1247(5) 0.6489(4) 0.0471(13) Uani 1 1 d . . .
C2 C 0.3543(5) 0.0694(5) 0.6734(5) 0.0551(16) Uani 1 1 d . . .
C3 C 0.2381(7) 0.0171(6) 0.7192(6) 0.072(2) Uani 1 1 d . . .
H3A'' H 0.1525 0.0288 0.6913 0.087 Uiso 1 1 calc R . .
H3B'' H 0.2284 -0.0776 0.7077 0.087 Uiso 1 1 calc R . .
C4 C 0.2625(7) 0.0863(8) 0.8218(6) 0.080(2) Uani 1 1 d . . .
H4A H 0.1796 0.0583 0.8529 0.097 Uiso 1 1 calc R . .
H4B'' H 0.2760 0.1810 0.8312 0.097 Uiso 1 1 calc R . .
C5 C 0.3857(9) 0.0664(8) 0.8742(5) 0.094(3) Uani 1 1 d . . .
H5A H 0.3575 -0.0181 0.8875 0.113 Uiso 1 1 calc R . .
H5B'' H 0.4578 0.0589 0.8290 0.113 Uiso 1 1 calc R . .
C6 C 0.4473(9) 0.1685(10) 0.9669(6) 0.105(3) Uani 1 1 d . . .
H6A H 0.5289 0.1448 0.9894 0.126 Uiso 1 1 calc R . .
H6B H 0.3805 0.1624 1.0154 0.126 Uiso 1 1 calc R . .
C7 C 0.4933(11) 0.3162(9) 0.9728(5) 0.112(4) Uani 1 1 d . . .
H7A H 0.4112 0.3512 0.9709 0.134 Uiso 1 1 calc R . .
H7B H 0.5503 0.3669 1.0355 0.134 Uiso 1 1 calc R . .
C8 C 0.5747(7) 0.3329(7) 0.8887(4) 0.0657(17) Uani 1 1 d . . .
C9 C 0.6272(6) 0.3314(5) 0.8157(4) 0.0469(13) Uani 1 1 d . . .
C11 C 0.0701(5) 0.6104(5) 0.6606(4) 0.0379(11) Uani 1 1 d . A .
C12 C 0.0016(5) 0.6883(5) 0.6878(4) 0.0417(12) Uani 1 1 d . . .
C13A C -0.074(3) 0.789(3) 0.7518(14) 0.034(5) Uani 0.50 1 d P A 1
H13A H -0.0485 0.8712 0.7354 0.041 Uiso 0.50 1 calc PR A 1
H13B H -0.1746 0.7530 0.7344 0.041 Uiso 0.50 1 calc PR A 1
C14A C -0.043(2) 0.8187(19) 0.8586(17) 0.076(7) Uani 0.50 1 d P A 1
H14A H 0.0573 0.8428 0.8758 0.091 Uiso 0.50 1 calc PR A 1
H14B H -0.0797 0.8939 0.8940 0.091 Uiso 0.50 1 calc PR A 1
C15A C -0.1070(14) 0.7022(13) 0.8889(10) 0.070(4) Uani 0.50 1 d P A 1
H15A H -0.0976 0.6221 0.8383 0.084 Uiso 0.50 1 calc PR A 1
H15B H -0.2063 0.6968 0.8924 0.084 Uiso 0.50 1 calc PR A 1
C16A C -0.0444(15) 0.7060(18) 0.9853(9) 0.067(4) Uani 0.50 1 d P A 1
H16A H -0.1024 0.6339 1.0043 0.080 Uiso 0.50 1 calc PR A 1
H16B H -0.0505 0.7889 1.0341 0.080 Uiso 0.50 1 calc PR A 1
C17A C 0.101(2) 0.696(2) 0.9946(13) 0.073(5) Uani 0.50 1 d P A 1
H17A H 0.1198 0.6717 1.0536 0.087 Uiso 0.50 1 calc PR A 1
H17B H 0.1650 0.7806 0.9998 0.087 Uiso 0.50 1 calc PR A 1
C13B C -0.087(4) 0.771(4) 0.7177(17) 0.040(5) Uani 0.50 1 d P A 2
H13C H -0.1766 0.7346 0.6772 0.048 Uiso 0.50 1 calc PR A 2
H13D H -0.0463 0.8593 0.7139 0.048 Uiso 0.50 1 calc PR A 2
C14B C -0.1030(17) 0.7738(15) 0.8315(13) 0.051(4) Uani 0.50 1 d P A 2
H14C H -0.1635 0.8318 0.8593 0.061 Uiso 0.50 1 calc PR A 2
H14D H -0.1488 0.6846 0.8317 0.061 Uiso 0.50 1 calc PR A 2
C15B C 0.0365(16) 0.8222(14) 0.8997(11) 0.061(4) Uani 0.50 1 d P A 2
H15C H 0.1074 0.7914 0.8592 0.074 Uiso 0.50 1 calc PR A 2
H15D H 0.0621 0.9190 0.9194 0.074 Uiso 0.50 1 calc PR A 2
C16B C 0.046(2) 0.7853(15) 0.9885(11) 0.080(5) Uani 0.50 1 d P A 2
H16C H -0.0245 0.8156 1.0293 0.096 Uiso 0.50 1 calc PR A 2
H16D H 0.1368 0.8345 1.0254 0.096 Uiso 0.50 1 calc PR A 2
C17B C 0.030(3) 0.6387(18) 0.9777(15) 0.082(7) Uani 0.50 1 d P A 2
H17C H 0.0603 0.6287 1.0405 0.099 Uiso 0.50 1 calc PR A 2
H17D H -0.0670 0.5897 0.9581 0.099 Uiso 0.50 1 calc PR A 2
C18 C 0.1174(8) 0.5887(7) 0.9013(5) 0.079(2) Uani 1 1 d . . .
C19 C 0.1554(6) 0.5332(5) 0.8285(4) 0.0486(13) Uani 1 1 d . A .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C5B Fe1 C1A 153.8(3) . . ?
C5B Fe1 C3A 127.8(2) . . ?
C1A Fe1 C3A 68.0(2) . . ?
C5B Fe1 C1B 40.5(2) . . ?
C1A Fe1 C1B 119.6(2) . . ?
C3A Fe1 C1B 166.0(2) . . ?
C5B Fe1 C2A 164.8(3) . . ?
C1A Fe1 C2A 40.3(2) . . ?
C3A Fe1 C2A 40.1(2) . . ?
C1B Fe1 C2A 153.0(3) . . ?
C5B Fe1 C2B 68.2(2) . . ?
C1A Fe1 C2B 108.0(2) . . ?
C3A Fe1 C2B 151.8(2) . . ?
C1B Fe1 C2B 40.6(2) . . ?
C2A Fe1 C2B 118.6(2) . . ?
C5B Fe1 C4B 40.2(2) . . ?
C1A Fe1 C4B 164.6(2) . . ?
C3A Fe1 C4B 108.0(2) . . ?
C1B Fe1 C4B 67.8(2) . . ?
C2A Fe1 C4B 127.2(3) . . ?
C2B Fe1 C4B 68.0(2) . . ?
C5B Fe1 C5A 119.3(2) . . ?
C1A Fe1 C5A 41.1(2) . . ?
C3A Fe1 C5A 68.9(2) . . ?
C1B Fe1 C5A 108.4(2) . . ?
C2A Fe1 C5A 68.7(2) . . ?
C2B Fe1 C5A 127.7(2) . . ?
C4B Fe1 C5A 153.0(2) . . ?
C5B Fe1 C4A 108.3(2) . . ?
C1A Fe1 C4A 68.9(2) . . ?
C3A Fe1 C4A 40.66(19) . . ?
C1B Fe1 C4A 128.4(2) . . ?
C2A Fe1 C4A 68.3(2) . . ?
C2B Fe1 C4A 166.4(2) . . ?
C4B Fe1 C4A 118.5(2) . . ?
C5A Fe1 C4A 41.43(19) . . ?
C5B Fe1 C3B 67.8(2) . . ?
C1A Fe1 C3B 127.3(2) . . ?
C3A Fe1 C3B 117.9(2) . . ?
C1B Fe1 C3B 68.1(2) . . ?
C2A Fe1 C3B 107.7(2) . . ?
C2B Fe1 C3B 40.8(2) . . ?
C4B Fe1 C3B 40.1(2) . . ?
C5A Fe1 C3B 165.7(2) . . ?
C4A Fe1 C3B 151.5(2) . . ?
C5D Fe2 C4D 40.9(2) . . ?
C5D Fe2 C1C 153.9(2) . . ?
C4D Fe2 C1C 164.3(2) . . ?
C5D Fe2 C2C 163.8(2) . . ?
C4D Fe2 C2C 126.3(2) . . ?
C1C Fe2 C2C 40.6(2) . . ?
C5D Fe2 C4C 106.5(2) . . ?
C4D Fe2 C4C 117.5(2) . . ?
C1C Fe2 C4C 69.2(2) . . ?
C2C Fe2 C4C 68.7(2) . . ?
C5D Fe2 C1D 40.74(19) . . ?
C4D Fe2 C1D 68.7(2) . . ?
C1C Fe2 C1D 120.0(2) . . ?
C2C Fe2 C1D 154.3(2) . . ?
C4C Fe2 C1D 126.68(19) . . ?
C5D Fe2 C5C 118.4(2) . . ?
C4D Fe2 C5C 152.6(2) . . ?
C1C Fe2 C5C 41.21(19) . . ?
C2C Fe2 C5C 69.0(2) . . ?
C4C Fe2 C5C 41.57(19) . . ?
C1D Fe2 C5C 107.63(19) . . ?
C5D Fe2 C3C 126.0(2) . . ?
C4D Fe2 C3C 106.2(2) . . ?
C1C Fe2 C3C 68.7(2) . . ?
C2C Fe2 C3C 40.4(2) . . ?
C4C Fe2 C3C 41.26(18) . . ?
C1D Fe2 C3C 164.38(19) . . ?
C5C Fe2 C3C 69.6(2) . . ?
C5D Fe2 C2D 68.3(2) . . ?
C4D Fe2 C2D 68.3(2) . . ?
C1C Fe2 C2D 109.0(2) . . ?
C2C Fe2 C2D 120.1(2) . . ?
C4C Fe2 C2D 165.29(19) . . ?
C1D Fe2 C2D 40.60(18) . . ?
C5C Fe2 C2D 127.55(19) . . ?
C3C Fe2 C2D 152.88(19) . . ?
C5D Fe2 C3D 68.2(2) . . ?
C4D Fe2 C3D 40.29(19) . . ?
C1C Fe2 C3D 127.75(19) . . ?
C2C Fe2 C3D 108.3(2) . . ?
C4C Fe2 C3D 151.8(2) . . ?
C1D Fe2 C3D 68.4(2) . . ?
C5C Fe2 C3D 165.67(19) . . ?
C3C Fe2 C3D 118.0(2) . . ?
C2D Fe2 C3D 40.64(19) . . ?
C2A C1A C5A 108.7(5) . . ?
C2A C1A Fe1 70.1(3) . . ?
C5A C1A Fe1 70.0(3) . . ?
C3A C2A C1A 108.6(5) . . ?
C3A C2A Fe1 69.9(3) . . ?
C1A C2A Fe1 69.6(3) . . ?
C2A C3A C4A 108.9(5) . . ?
C2A C3A Fe1 70.0(3) . . ?
C4A C3A Fe1 70.0(3) . . ?
C3A C4A C9 131.3(5) . . ?
C3A C4A C5A 107.3(4) . . ?
C9 C4A C5A 121.4(4) . . ?
C3A C4A Fe1 69.3(3) . . ?
C9 C4A Fe1 126.5(4) . . ?
C5A C4A Fe1 69.3(3) . . ?
C1 C5A C1A 131.3(5) . . ?
C1 C5A C4A 122.2(4) . . ?
C1A C5A C4A 106.4(4) . . ?
C1 C5A Fe1 125.8(3) . . ?
C1A C5A Fe1 68.9(3) . . ?
C4A C5A Fe1 69.3(3) . . ?
C5B C1B C2B 108.0(5) . . ?
C5B C1B Fe1 69.5(3) . . ?
C2B C1B Fe1 69.9(3) . . ?
C1B C2B C3B 107.4(5) . . ?
C1B C2B Fe1 69.5(3) . . ?
C3B C2B Fe1 69.9(3) . . ?
C4B C3B C2B 107.7(5) . . ?
C4B C3B Fe1 69.7(3) . . ?
C2B C3B Fe1 69.3(3) . . ?
C5B C4B C3B 108.5(5) . . ?
C5B C4B Fe1 69.4(3) . . ?
C3B C4B Fe1 70.2(3) . . ?
C4B C5B C1B 108.4(5) . . ?
C4B C5B Fe1 70.5(3) . . ?
C1B C5B Fe1 70.0(3) . . ?
C2C C1C C5C 108.4(4) . . ?
C2C C1C Fe2 69.7(3) . . ?
C5C C1C Fe2 69.6(3) . . ?
C3C C2C C1C 109.4(4) . . ?
C3C C2C Fe2 70.0(3) . . ?
C1C C2C Fe2 69.7(3) . . ?
C2C C3C C4C 107.6(4) . . ?
C2C C3C Fe2 69.6(3) . . ?
C4C C3C Fe2 69.2(3) . . ?
C19 C4C C3C 130.7(5) . . ?
C19 C4C C5C 121.4(4) . . ?
C3C C4C C5C 107.9(4) . . ?
C19 C4C Fe2 127.7(4) . . ?
C3C C4C Fe2 69.6(3) . . ?
C5C C4C Fe2 69.4(3) . . ?
C11 C5C C1C 131.2(4) . . ?
C11 C5C C4C 122.0(4) . . ?
C1C C5C C4C 106.7(4) . . ?
C11 C5C Fe2 128.4(3) . . ?
C1C C5C Fe2 69.2(3) . . ?
C4C C5C Fe2 69.0(3) . . ?
C5D C1D C2D 107.4(4) . . ?
C5D C1D Fe2 69.0(3) . . ?
C2D C1D Fe2 69.8(3) . . ?
C1D C2D C3D 108.2(4) . . ?
C1D C2D Fe2 69.6(3) . . ?
C3D C2D Fe2 70.0(3) . . ?
C4D C3D C2D 107.9(4) . . ?
C4D C3D Fe2 69.0(3) . . ?
C2D C3D Fe2 69.3(3) . . ?
C3D C4D C5D 108.1(4) . . ?
C3D C4D Fe2 70.7(3) . . ?
C5D C4D Fe2 69.3(3) . . ?
C1D C5D C4D 108.4(4) . . ?
C1D C5D Fe2 70.3(3) . . ?
C4D C5D Fe2 69.7(3) . . ?
C2 C1 C5A 169.7(6) . . ?
C1 C2 C3 170.6(7) . . ?
C4 C3 C2 107.8(6) . . ?
C3 C4 C5 114.7(6) . . ?
C6 C5 C4 116.7(7) . . ?
C5 C6 C7 121.1(7) . . ?
C8 C7 C6 111.1(6) . . ?
C9 C8 C7 171.6(8) . . ?
C8 C9 C4A 167.8(7) . . ?
C12 C11 C5C 166.9(5) . . ?
C11 C12 C13B 175.6(16) . . ?
C11 C12 C13A 164.1(10) . . ?
C13B C12 C13A 17.0(15) . . ?
C14A C13A C12 114(2) . . ?
C15A C14A C13A 110.0(19) . . ?
C14A C15A C16A 113.4(15) . . ?
C15A C16A C17A 119.0(13) . . ?
C16A C17A C18 106.5(14) . . ?
C12 C13B C14B 103(2) . . ?
C15B C14B C13B 114.5(16) . . ?
C16B C15B C14B 120.1(15) . . ?
C15B C16B C17B 118.2(13) . . ?
C18 C17B C16B 106.9(12) . . ?
C19 C18 C17B 163.5(14) . . ?
C19 C18 C17A 163.0(11) . . ?
C17B C18 C17A 30.9(8) . . ?
C18 C19 C4C 170.8(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C5B 2.029(5) . ?
Fe1 C1A 2.030(5) . ?
Fe1 C3A 2.035(5) . ?
Fe1 C1B 2.036(5) . ?
Fe1 C2A 2.036(5) . ?
Fe1 C2B 2.041(5) . ?
Fe1 C4B 2.043(5) . ?
Fe1 C5A 2.046(5) . ?
Fe1 C4A 2.045(5) . ?
Fe1 C3B 2.049(5) . ?
Fe2 C5D 2.026(5) . ?
Fe2 C4D 2.031(5) . ?
Fe2 C1C 2.039(5) . ?
Fe2 C2C 2.039(5) . ?
Fe2 C4C 2.040(5) . ?
Fe2 C1D 2.043(5) . ?
Fe2 C5C 2.044(5) . ?
Fe2 C3C 2.045(5) . ?
Fe2 C2D 2.046(4) . ?
Fe2 C3D 2.055(5) . ?
C1A C2A 1.402(8) . ?
C1A C5A 1.431(7) . ?
C2A C3A 1.398(8) . ?
C3A C4A 1.418(7) . ?
C4A C9 1.423(7) . ?
C4A C5A 1.447(7) . ?
C5A C1 1.415(7) . ?
C1B C5B 1.407(8) . ?
C1B C2B 1.414(8) . ?
C2B C3B 1.425(7) . ?
C3B C4B 1.403(8) . ?
C4B C5B 1.398(8) . ?
C1C C2C 1.414(7) . ?
C1C C5C 1.437(7) . ?
C2C C3C 1.410(7) . ?
C3C C4C 1.439(6) . ?
C4C C19 1.434(7) . ?
C4C C5C 1.449(7) . ?
C5C C11 1.434(7) . ?
C1D C5D 1.416(7) . ?
C1D C2D 1.418(6) . ?
C2D C3D 1.424(7) . ?
C3D C4D 1.407(7) . ?
C4D C5D 1.419(7) . ?
C1 C2 1.181(7) . ?
C2 C3 1.450(8) . ?
C3 C4 1.431(10) . ?
C4 C5 1.523(10) . ?
C5 C6 1.474(12) . ?
C6 C7 1.567(12) . ?
C7 C8 1.516(9) . ?
C8 C9 1.189(8) . ?
C11 C12 1.205(7) . ?
C12 C13B 1.40(4) . ?
C12 C13A 1.57(3) . ?
C13A C14A 1.48(3) . ?
C14A C15A 1.50(2) . ?
C15A C16A 1.493(19) . ?
C16A C17A 1.49(3) . ?
C17A C18 1.55(2) . ?
C13B C14B 1.64(3) . ?
C14B C15B 1.57(2) . ?
C15B C16B 1.46(2) . ?
C16B C17B 1.55(2) . ?
C17B C18 1.483(19) . ?
C18 C19 1.170(7) . ?
