#------------------------------------------------------------------------------
#$Date: 2018-01-24 19:44:25 +0200 (Wed, 24 Jan 2018) $
#$Revision: 205571 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/34/4033401.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_4033401
loop_
_publ_author_name
'Jose L. Vera'
'Jorge Rullan'
'Natasha Santos'
'Jesus Jimenez'
'Joshua Rivera'
'Alberto Santana'
'Jon Briggs'
'Arnold L. Rheingold'
'Jaime Matta'
'Enrique Melendez'
_publ_section_title
;
 Functionalized ferrocenes: The role of the para substituent on the
 phenoxy pendant group
;
_journal_name_full               'Journal of Organometallic Chemistry'
_journal_page_first              204
_journal_page_last               214
_journal_paper_doi               10.1016/j.jorganchem.2013.10.002
_journal_volume                  749
_journal_year                    2014
_chemical_formula_sum            'C17 H13 Cl Fe O2'
_chemical_formula_weight         340.56
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.
_cell_angle_beta                 102.0290(10)
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   7.4929(2)
_cell_length_b                   22.6129(5)
_cell_length_c                   17.3025(4)
_cell_volume                     2867.30(12)
_diffrn_ambient_temperature      100
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    1.238
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_F_000             1392
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5530
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0256
_refine_ls_wR_factor_gt          0.0592
_refine_ls_wR_factor_ref         0.0610
_cod_data_source_file            J-Organomet-Chem-2014-749-204-214-2.cif
_cod_data_source_block           emel14
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4033401
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe Uani 0.80820(10) 0.61480(10) 0.49210(10) 1.000 0.0120(6) . . . .
Fe2 Fe Uani 0.55420(10) 0.36770(10) 0.20920(10) 1.000 0.0117(6) . . . .
Cl1 Cl Uani -0.16780(10) 0.53780(10) 0.08630(10) 1.000 0.0222(6) . . . .
Cl2 Cl Uani 1.13750(10) 0.30710(10) -0.19340(10) 1.000 0.0232(6) . . . .
O1 O Uani 0.5473(2) 0.66170(10) 0.29020(10) 1.000 0.0195(6) . . . .
O2 O Uani 0.5531(2) 0.56180(10) 0.29880(10) 1.000 0.0164(6) . . . .
C1 C Uani 0.8021(3) 0.59060(10) 0.60590(10) 1.000 0.0187(6) . . . .
C2 C Uani 0.6564(2) 0.56330(10) 0.55150(10) 1.000 0.0200(6) . . . .
O3 O Uani 0.6266(2) 0.30160(10) 0.02300(10) 1.000 0.0215(6) . . . .
C3 C Uani 0.5469(3) 0.60910(10) 0.50910(10) 1.000 0.0219(6) . . . .
O4 O Uani 0.5622(2) 0.39870(10) -0.00100(10) 1.000 0.0197(6) . . . .
C4 C Uani 0.6244(3) 0.66440(10) 0.53710(10) 1.000 0.0216(6) . . . .
C5 C Uani 0.7831(3) 0.65280(10) 0.59670(10) 1.000 0.0194(6) . . . .
C6 C Uani 1.0477(2) 0.64560(10) 0.46610(10) 1.000 0.0169(6) . . . .
C7 C Uani 0.8950(2) 0.66530(10) 0.40880(10) 1.000 0.0159(6) . . . .
C8 C Uani 0.7976(2) 0.61420(10) 0.37420(10) 1.000 0.0131(6) . . . .
C9 C Uani 0.6223(2) 0.61720(10) 0.31740(10) 1.000 0.0133(6) . . . .
C10 C Uani 0.3803(2) 0.55870(10) 0.24710(10) 1.000 0.0141(6) . . . .
C11 C Uani 0.2265(3) 0.55530(10) 0.27940(10) 1.000 0.0178(6) . . . .
C12 C Uani 0.0574(2) 0.54860(10) 0.22970(10) 1.000 0.0178(6) . . . .
C13 C Uani 0.0460(2) 0.54550(10) 0.14870(10) 1.000 0.0143(6) . . . .
C14 C Uani 0.1999(2) 0.54970(10) 0.11680(10) 1.000 0.0142(6) . . . .
C15 C Uani 0.3697(2) 0.55650(10) 0.16670(10) 1.000 0.0144(6) . . . .
C16 C Uani 0.8912(2) 0.56250(10) 0.41020(10) 1.000 0.0149(6) . . . .
C17 C Uani 1.0456(2) 0.58240(10) 0.46680(10) 1.000 0.0171(6) . . . .
C18 C Uani 0.6606(2) 0.41420(10) 0.30950(10) 1.000 0.0192(6) . . . .
C19 C Uani 0.7215(3) 0.35450(10) 0.31730(10) 1.000 0.0206(6) . . . .
C20 C Uani 0.8166(2) 0.34270(10) 0.25570(10) 1.000 0.0197(6) . . . .
C21 C Uani 0.8142(2) 0.39520(10) 0.21030(10) 1.000 0.0171(6) . . . .
C22 C Uani 0.7182(2) 0.43940(10) 0.24330(10) 1.000 0.0165(6) . . . .
C23 C Uani 0.2756(2) 0.37630(10) 0.18920(10) 1.000 0.0225(6) . . . .
C24 C Uani 0.3433(2) 0.39670(10) 0.12330(10) 1.000 0.0179(6) . . . .
C25 C Uani 0.4375(2) 0.34820(10) 0.09620(10) 1.000 0.0137(6) . . . .
C26 C Uani 0.4268(2) 0.29790(10) 0.14570(10) 1.000 0.0185(6) . . . .
C27 C Uani 0.3262(3) 0.31590(10) 0.20300(10) 1.000 0.0231(6) . . . .
C28 C Uani 0.5449(2) 0.35440(10) 0.03480(10) 1.000 0.0142(6) . . . .
C29 C Uani 0.7469(2) 0.30390(10) -0.02970(10) 1.000 0.0161(6) . . . .
C30 C Uani 0.6793(2) 0.29980(10) -0.10980(10) 1.000 0.0165(6) . . . .
C31 C Uani 0.8003(2) 0.30050(10) -0.16100(10) 1.000 0.0166(6) . . . .
C32 C Uani 0.9852(2) 0.30490(10) -0.12950(10) 1.000 0.0164(6) . . . .
C33 C Uani 1.0529(3) 0.30870(10) -0.04920(10) 1.000 0.0209(6) . . . .
C34 C Uani 0.9320(3) 0.30840(10) 0.00160(10) 1.000 0.0208(6) . . . .
H1A H Uiso 0.90140 0.56960 0.64340 1.000 0.0220 . . . .
H2A H Uiso 0.63470 0.51990 0.54430 1.000 0.0240 . . . .
H3A H Uiso 0.43490 0.60330 0.46690 1.000 0.0260 . . . .
H4A H Uiso 0.57690 0.70430 0.51800 1.000 0.0260 . . . .
H5A H Uiso 0.86650 0.68330 0.62680 1.000 0.0240 . . . .
H6A H Uiso 1.13920 0.67140 0.50070 1.000 0.0200 . . . .
H7A H Uiso 0.86090 0.70740 0.39550 1.000 0.0190 . . . .
H11A H Uiso 0.23690 0.55740 0.33500 1.000 0.0210 . . . .
H12A H Uiso -0.04980 0.54620 0.25080 1.000 0.0220 . . . .
H14A H Uiso 0.18960 0.54810 0.06110 1.000 0.0170 . . . .
H15A H Uiso 0.47690 0.55950 0.14570 1.000 0.0180 . . . .
H16A H Uiso 0.85510 0.52040 0.39770 1.000 0.0180 . . . .
H17A H Uiso 1.13570 0.55650 0.50210 1.000 0.0210 . . . .
H18A H Uiso 0.58910 0.43480 0.34430 1.000 0.0230 . . . .
H19A H Uiso 0.70040 0.32580 0.35850 1.000 0.0240 . . . .
H20A H Uiso 0.87440 0.30420 0.24600 1.000 0.0230 . . . .
H21A H Uiso 0.86960 0.40000 0.16290 1.000 0.0200 . . . .
H22A H Uiso 0.69440 0.48070 0.22340 1.000 0.0200 . . . .
H23A H Uiso 0.20660 0.40050 0.22150 1.000 0.0270 . . . .
H24A H Uiso 0.32840 0.43730 0.10010 1.000 0.0210 . . . .
H26A H Uiso 0.48000 0.25790 0.14080 1.000 0.0220 . . . .
H27A H Uiso 0.29890 0.29070 0.24650 1.000 0.0280 . . . .
H30A H Uiso 0.55180 0.29640 -0.13000 1.000 0.0190 . . . .
H31A H Uiso 0.75640 0.29810 -0.21650 1.000 0.0200 . . . .
H33A H Uiso 1.18060 0.31150 -0.02890 1.000 0.0250 . . . .
H34A H Uiso 0.97580 0.31120 0.05710 1.000 0.0250 . . . .
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Fe1 C2 40.66(8) . . . yes
C1 Fe1 C3 68.39(9) . . . yes
C1 Fe1 C4 68.34(9) . . . yes
C1 Fe1 C5 40.50(9) . . . yes
C1 Fe1 C6 119.60(10) . . . yes
C1 Fe1 C7 153.79(13) . . . yes
C1 Fe1 C8 163.79(15) . . . yes
C1 Fe1 C16 125.63(14) . . . yes
C1 Fe1 C17 107.62(11) . . . yes
C2 Fe1 C3 40.79(8) . . . yes
C2 Fe1 C4 68.49(9) . . . yes
C2 Fe1 C5 68.41(10) . . . yes
C2 Fe1 C6 154.43(12) . . . yes
C2 Fe1 C7 164.01(10) . . . yes
C2 Fe1 C8 126.34(12) . . . yes
C2 Fe1 C16 107.49(13) . . . yes
C2 Fe1 C17 120.03(13) . . . yes
C3 Fe1 C4 40.60(9) . . . yes
C3 Fe1 C5 68.41(9) . . . yes
C3 Fe1 C6 163.13(15) . . . yes
C3 Fe1 C7 126.21(11) . . . yes
C3 Fe1 C8 107.88(9) . . . yes
C3 Fe1 C16 120.22(11) . . . yes
C3 Fe1 C17 155.04(15) . . . yes
C4 Fe1 C5 40.74(9) . . . yes
C4 Fe1 C6 125.61(14) . . . yes
C4 Fe1 C7 107.40(13) . . . yes
C4 Fe1 C8 119.84(11) . . . yes
C4 Fe1 C16 155.06(10) . . . yes
C4 Fe1 C17 162.92(13) . . . yes
C5 Fe1 C6 107.21(11) . . . yes
C5 Fe1 C7 119.29(14) . . . yes
C5 Fe1 C8 154.41(15) . . . yes
C5 Fe1 C16 162.74(12) . . . yes
C5 Fe1 C17 125.55(10) . . . yes
C6 Fe1 C7 40.45(7) . . . yes
C6 Fe1 C8 68.61(8) . . . yes
C6 Fe1 C16 68.82(8) . . . yes
C6 Fe1 C17 40.66(9) . . . yes
C7 Fe1 C8 41.09(9) . . . yes
C7 Fe1 C16 69.32(10) . . . yes
C7 Fe1 C17 68.45(8) . . . yes
C8 Fe1 C16 41.40(9) . . . yes
C8 Fe1 C17 68.70(8) . . . yes
C16 Fe1 C17 40.71(7) . . . yes
C26 Fe2 C27 40.67(8) . . . yes
C19 Fe2 C24 161.43(12) . . . yes
C19 Fe2 C25 156.05(14) . . . yes
C19 Fe2 C26 120.52(14) . . . yes
C19 Fe2 C27 108.00(12) . . . yes
C20 Fe2 C21 40.74(8) . . . yes
C20 Fe2 C22 68.58(9) . . . yes
C20 Fe2 C23 162.56(13) . . . yes
C20 Fe2 C24 155.81(10) . . . yes
C20 Fe2 C25 120.56(10) . . . yes
C20 Fe2 C26 107.55(12) . . . yes
C20 Fe2 C27 125.74(14) . . . yes
C21 Fe2 C22 40.63(8) . . . yes
C21 Fe2 C23 155.19(15) . . . yes
C21 Fe2 C24 120.13(12) . . . yes
C21 Fe2 C25 107.20(9) . . . yes
C21 Fe2 C26 125.35(11) . . . yes
C21 Fe2 C27 162.79(14) . . . yes
C22 Fe2 C23 120.14(13) . . . yes
C18 Fe2 C19 40.72(9) . . . yes
C18 Fe2 C20 68.58(9) . . . yes
C18 Fe2 C21 68.45(8) . . . yes
C18 Fe2 C22 40.77(8) . . . yes
C18 Fe2 C23 107.30(10) . . . yes
C18 Fe2 C24 124.02(13) . . . yes
C18 Fe2 C25 161.65(15) . . . yes
C18 Fe2 C26 155.54(13) . . . yes
C18 Fe2 C27 120.69(10) . . . yes
C19 Fe2 C20 40.81(8) . . . yes
C19 Fe2 C21 68.53(9) . . . yes
C19 Fe2 C22 68.59(10) . . . yes
C19 Fe2 C23 125.17(11) . . . yes
C25 Fe2 C27 68.73(9) . . . yes
C23 Fe2 C25 68.73(8) . . . yes
C23 Fe2 C26 68.76(9) . . . yes
C22 Fe2 C24 106.44(13) . . . yes
C22 Fe2 C25 124.46(12) . . . yes
C22 Fe2 C26 162.34(10) . . . yes
C22 Fe2 C27 155.42(11) . . . yes
C23 Fe2 C24 40.56(7) . . . yes
C24 Fe2 C25 41.43(8) . . . yes
C24 Fe2 C26 69.64(9) . . . yes
C23 Fe2 C27 40.57(9) . . . yes
C25 Fe2 C26 41.43(9) . . . yes
C24 Fe2 C27 68.64(9) . . . yes
C9 O2 C10 116.51(19) . . . yes
C2 C1 C5 108.07(18) . . . no
Fe1 C1 C5 69.52(12) . . . yes
Fe1 C1 C2 69.46(11) . . . yes
C1 C2 C3 107.74(19) . . . no
Fe1 C2 C1 69.88(12) . . . yes
Fe1 C2 C3 69.45(13) . . . yes
C28 O3 C29 115.33(19) . . . yes
Fe1 C3 C2 69.76(13) . . . yes
Fe1 C3 C4 69.99(14) . . . yes
C2 C3 C4 108.26(17) . . . no
Fe1 C4 C3 69.41(14) . . . yes
Fe1 C4 C5 69.48(13) . . . yes
C3 C4 C5 107.73(19) . . . no
Fe1 C5 C1 69.98(12) . . . yes
Fe1 C5 C4 69.78(11) . . . yes
C1 C5 C4 108.20(18) . . . no
Fe1 C6 C7 69.32(11) . . . yes
Fe1 C6 C17 69.42(11) . . . yes
C7 C6 C17 108.11(16) . . . no
Fe1 C7 C8 68.58(12) . . . yes
C6 C7 C8 107.78(18) . . . no
Fe1 C7 C6 70.23(11) . . . yes
Fe1 C8 C16 69.86(11) . . . yes
C7 C8 C9 123.37(19) . . . no
Fe1 C8 C7 70.33(11) . . . yes
Fe1 C8 C9 121.04(11) . . . yes
C9 C8 C16 127.97(19) . . . no
C7 C8 C16 108.40(15) . . . no
O1 C9 O2 123.51(17) . . . yes
O2 C9 C8 110.93(18) . . . yes
O1 C9 C8 125.6(2) . . . yes
O2 C10 C15 119.55(14) . . . yes
C11 C10 C15 121.89(15) . . . no
O2 C10 C11 118.50(16) . . . yes
C10 C11 C12 119.15(16) . . . no
C11 C12 C13 119.27(15) . . . no
Cl1 C13 C14 119.67(14) . . . yes
Cl1 C13 C12 119.04(13) . . . yes
C12 C13 C14 121.27(15) . . . no
C13 C14 C15 119.46(15) . . . no
C10 C15 C14 118.96(15) . . . no
Fe1 C16 C8 68.75(12) . . . yes
Fe1 C16 C17 70.16(11) . . . yes
C8 C16 C17 107.11(18) . . . no
Fe1 C17 C6 69.92(11) . . . yes
Fe1 C17 C16 69.13(11) . . . yes
C6 C17 C16 108.60(16) . . . no
C5 C1 H1A 126.00 . . . no
Fe1 C1 H1A 126.00 . . . no
C2 C1 H1A 126.00 . . . no
C1 C2 H2A 126.00 . . . no
C3 C2 H2A 126.00 . . . no
Fe1 C2 H2A 126.00 . . . no
C4 C3 H3A 126.00 . . . no
Fe1 C3 H3A 126.00 . . . no
C2 C3 H3A 126.00 . . . no
Fe1 C4 H4A 126.00 . . . no
C5 C4 H4A 126.00 . . . no
C3 C4 H4A 126.00 . . . no
Fe1 C5 H5A 126.00 . . . no
C4 C5 H5A 126.00 . . . no
C1 C5 H5A 126.00 . . . no
C7 C6 H6A 126.00 . . . no
C17 C6 H6A 126.00 . . . no
Fe1 C6 H6A 126.00 . . . no
C6 C7 H7A 126.00 . . . no
Fe1 C7 H7A 126.00 . . . no
C8 C7 H7A 126.00 . . . no
C10 C11 H11A 120.00 . . . no
C12 C11 H11A 120.00 . . . no
C11 C12 H12A 120.00 . . . no
C13 C12 H12A 120.00 . . . no
C13 C14 H14A 120.00 . . . no
C15 C14 H14A 120.00 . . . no
C10 C15 H15A 121.00 . . . no
C14 C15 H15A 121.00 . . . no
Fe1 C16 H16A 126.00 . . . no
C8 C16 H16A 126.00 . . . no
C17 C16 H16A 126.00 . . . no
Fe1 C17 H17A 126.00 . . . no
C6 C17 H17A 126.00 . . . no
C16 C17 H17A 126.00 . . . no
Fe2 C18 C19 69.69(12) . . . yes
Fe2 C18 C22 69.69(12) . . . yes
C19 C18 C22 108.12(16) . . . no
Fe2 C19 C18 69.59(12) . . . yes
Fe2 C19 C20 69.52(10) . . . yes
C18 C19 C20 107.89(17) . . . no
Fe2 C20 C19 69.67(11) . . . yes
Fe2 C20 C21 69.57(11) . . . yes
C19 C20 C21 107.83(18) . . . no
Fe2 C21 C20 69.69(11) . . . yes
Fe2 C21 C22 69.85(11) . . . yes
C20 C21 C22 108.36(15) . . . no
Fe2 C22 C18 69.54(12) . . . yes
Fe2 C22 C21 69.52(12) . . . yes
C18 C22 C21 107.80(18) . . . no
Fe2 C23 C24 69.19(10) . . . yes
Fe2 C23 C27 69.82(13) . . . yes
C24 C23 C27 108.63(17) . . . no
Fe2 C24 C23 70.25(10) . . . yes
Fe2 C24 C25 68.47(11) . . . yes
C23 C24 C25 107.27(18) . . . no
Fe2 C25 C24 70.10(11) . . . yes
Fe2 C25 C26 70.24(12) . . . yes
Fe2 C25 C28 119.25(12) . . . yes
C24 C25 C26 108.55(15) . . . no
C24 C25 C28 123.03(19) . . . no
C26 C25 C28 127.94(18) . . . no
Fe2 C26 C25 68.34(12) . . . yes
Fe2 C26 C27 70.16(13) . . . yes
C25 C26 C27 106.99(18) . . . no
Fe2 C27 C23 69.61(12) . . . yes
Fe2 C27 C26 69.18(13) . . . yes
C23 C27 C26 108.57(17) . . . no
O3 C28 O4 123.29(17) . . . yes
O3 C28 C25 110.65(18) . . . yes
O4 C28 C25 126.1(2) . . . yes
O3 C29 C30 119.87(15) . . . yes
O3 C29 C34 118.25(16) . . . yes
C30 C29 C34 121.86(15) . . . no
C29 C30 C31 119.20(15) . . . no
C30 C31 C32 118.78(15) . . . no
Cl2 C32 C31 119.05(14) . . . yes
Cl2 C32 C33 118.96(15) . . . yes
C31 C32 C33 121.98(16) . . . no
C32 C33 C34 119.10(19) . . . no
C29 C34 C33 119.08(16) . . . no
Fe2 C18 H18A 126.00 . . . no
C19 C18 H18A 126.00 . . . no
C22 C18 H18A 126.00 . . . no
Fe2 C19 H19A 126.00 . . . no
C18 C19 H19A 126.00 . . . no
C20 C19 H19A 126.00 . . . no
Fe2 C20 H20A 126.00 . . . no
C19 C20 H20A 126.00 . . . no
C21 C20 H20A 126.00 . . . no
Fe2 C21 H21A 126.00 . . . no
C20 C21 H21A 126.00 . . . no
C22 C21 H21A 126.00 . . . no
Fe2 C22 H22A 126.00 . . . no
C18 C22 H22A 126.00 . . . no
C21 C22 H22A 126.00 . . . no
Fe2 C23 H23A 126.00 . . . no
C24 C23 H23A 126.00 . . . no
C27 C23 H23A 126.00 . . . no
Fe2 C24 H24A 126.00 . . . no
C23 C24 H24A 126.00 . . . no
C25 C24 H24A 126.00 . . . no
Fe2 C26 H26A 127.00 . . . no
C25 C26 H26A 126.00 . . . no
C27 C26 H26A 127.00 . . . no
Fe2 C27 H27A 126.00 . . . no
C23 C27 H27A 126.00 . . . no
C26 C27 H27A 126.00 . . . no
C29 C30 H30A 120.00 . . . no
C31 C30 H30A 120.00 . . . no
C30 C31 H31A 121.00 . . . no
C32 C31 H31A 121.00 . . . no
C32 C33 H33A 120.00 . . . no
C34 C33 H33A 120.00 . . . no
C29 C34 H34A 120.00 . . . no
C33 C34 H34A 120.00 . . . no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C1 2.053(2) . . yes
Fe1 C2 2.048(2) . . yes
Fe1 C3 2.044(2) . . yes
Fe1 C4 2.051(3) . . yes
Fe1 C5 2.047(3) . . yes
Fe1 C6 2.060(2) . . yes
Fe1 C7 2.048(3) . . yes
Fe1 C8 2.025(2) . . yes
Fe1 C16 2.040(3) . . yes
Fe1 C17 2.054(2) . . yes
Fe2 C22 2.046(3) . . yes
Fe2 C23 2.0529(18) . . yes
Fe2 C24 2.039(2) . . yes
Fe2 C18 2.044(3) . . yes
Fe2 C19 2.045(2) . . yes
Fe2 C20 2.043(2) . . yes
Fe2 C21 2.0413(19) . . yes
Fe2 C25 2.017(2) . . yes
Fe2 C26 2.043(3) . . yes
Fe2 C27 2.056(3) . . yes
Cl1 C13 1.744(2) . . yes
Cl2 C32 1.747(2) . . yes
O1 C9 1.200(3) . . yes
O2 C9 1.368(3) . . yes
O2 C10 1.414(2) . . yes
C1 C5 1.419(3) . . no
C1 C2 1.425(3) . . no
C2 C3 1.426(3) . . no
O3 C28 1.376(3) . . yes
C3 C4 1.421(3) . . no
O3 C29 1.410(2) . . yes
C4 C5 1.427(3) . . no
O4 C28 1.199(3) . . yes
C6 C7 1.421(2) . . no
C6 C17 1.429(3) . . no
C7 C8 1.430(3) . . no
C8 C9 1.469(2) . . no
C8 C16 1.437(3) . . no
C10 C15 1.378(2) . . no
C10 C11 1.384(3) . . no
C11 C12 1.383(3) . . no
C12 C13 1.388(2) . . no
C13 C14 1.382(2) . . no
C14 C15 1.389(2) . . no
C16 C17 1.424(2) . . no
C1 H1A 1.0000 . . no
C2 H2A 1.0000 . . no
C3 H3A 1.0000 . . no
C4 H4A 1.0000 . . no
C5 H5A 1.0000 . . no
C6 H6A 1.0000 . . no
C7 H7A 1.0000 . . no
C11 H11A 0.9500 . . no
C12 H12A 0.9500 . . no
C14 H14A 0.9500 . . no
C15 H15A 0.9500 . . no
C16 H16A 1.0000 . . no
C17 H17A 1.0000 . . no
C18 C19 1.422(3) . . no
C18 C22 1.424(2) . . no
C19 C20 1.425(3) . . no
C20 C21 1.422(3) . . no
C21 C22 1.419(3) . . no
C23 C24 1.418(2) . . no
C23 C27 1.424(3) . . no
C24 C25 1.435(3) . . no
C25 C26 1.436(3) . . no
C25 C28 1.467(2) . . no
C26 C27 1.424(3) . . no
C29 C30 1.376(2) . . no
C29 C34 1.384(3) . . no
C30 C31 1.394(2) . . no
C31 C32 1.383(2) . . no
C32 C33 1.379(2) . . no
C33 C34 1.388(3) . . no
C18 H18A 1.0000 . . no
C19 H19A 1.0000 . . no
C20 H20A 1.0000 . . no
C21 H21A 1.0000 . . no
C22 H22A 1.0000 . . no
C23 H23A 1.0000 . . no
C24 H24A 1.0000 . . no
C26 H26A 1.0000 . . no
C27 H27A 1.0000 . . no
C30 H30A 0.9500 . . no
C31 H31A 0.9500 . . no
C33 H33A 0.9500 . . no
C34 H34A 0.9500 . . no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C26 H26A O1 1.0000 2.5100 3.266(3) 132.00 2_645 yes
C27 H27A Cl2 1.0000 2.8200 3.742(3) 154.00 4_455 yes
C31 H31A O1 0.9500 2.5300 3.176(2) 125.00 3_665 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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 Fe1 C1 C5 -119.57(18) . . . . no
C3 Fe1 C1 C2 37.95(13) . . . . no
C3 Fe1 C1 C5 -81.62(14) . . . . no
C4 Fe1 C1 C2 81.78(13) . . . . no
C4 Fe1 C1 C5 -37.79(13) . . . . no
C5 Fe1 C1 C2 119.57(18) . . . . no
C6 Fe1 C1 C2 -158.56(17) . . . . no
C6 Fe1 C1 C5 81.88(18) . . . . no
C7 Fe1 C1 C2 167.3(3) . . . . no
C7 Fe1 C1 C5 47.7(3) . . . . no
C16 Fe1 C1 C2 -74.52(16) . . . . no
C16 Fe1 C1 C5 165.91(14) . . . . no
C17 Fe1 C1 C2 -115.86(16) . . . . no
C17 Fe1 C1 C5 124.57(16) . . . . no
C1 Fe1 C2 C3 118.94(18) . . . . no
C3 Fe1 C2 C1 -118.94(18) . . . . no
C4 Fe1 C2 C1 -81.36(14) . . . . no
C4 Fe1 C2 C3 37.58(11) . . . . no
C5 Fe1 C2 C1 -37.41(13) . . . . no
C5 Fe1 C2 C3 81.53(13) . . . . no
C6 Fe1 C2 C1 47.4(3) . . . . no
C6 Fe1 C2 C3 166.4(3) . . . . no
C8 Fe1 C2 C1 166.67(17) . . . . no
C8 Fe1 C2 C3 -74.39(16) . . . . no
C16 Fe1 C2 C1 124.79(14) . . . . no
C16 Fe1 C2 C3 -116.27(13) . . . . no
C17 Fe1 C2 C1 82.16(16) . . . . no
C17 Fe1 C2 C3 -158.90(15) . . . . no
C1 Fe1 C3 C2 -37.83(12) . . . . no
C1 Fe1 C3 C4 81.49(12) . . . . no
C2 Fe1 C3 C4 119.32(15) . . . . no
C4 Fe1 C3 C2 -119.32(15) . . . . no
C5 Fe1 C3 C2 -81.55(13) . . . . no
C5 Fe1 C3 C4 37.78(11) . . . . no
C7 Fe1 C3 C2 167.21(17) . . . . no
C7 Fe1 C3 C4 -73.46(17) . . . . no
C8 Fe1 C3 C2 125.39(16) . . . . no
C8 Fe1 C3 C4 -115.28(15) . . . . no
C16 Fe1 C3 C2 81.80(16) . . . . no
C16 Fe1 C3 C4 -158.87(16) . . . . no
C17 Fe1 C3 C2 47.6(3) . . . . no
C17 Fe1 C3 C4 166.9(3) . . . . no
C1 Fe1 C4 C3 -81.63(13) . . . . no
C1 Fe1 C4 C5 37.58(13) . . . . no
C2 Fe1 C4 C3 -37.75(11) . . . . no
C2 Fe1 C4 C5 81.46(13) . . . . no
C3 Fe1 C4 C5 119.21(17) . . . . no
C5 Fe1 C4 C3 -119.21(17) . . . . no
C6 Fe1 C4 C3 166.69(15) . . . . no
C6 Fe1 C4 C5 -74.10(16) . . . . no
C7 Fe1 C4 C3 125.84(13) . . . . no
C7 Fe1 C4 C5 -114.95(14) . . . . no
C8 Fe1 C4 C3 82.79(15) . . . . no
C8 Fe1 C4 C5 -158.00(16) . . . . no
C16 Fe1 C4 C3 47.6(3) . . . . no
C16 Fe1 C4 C5 166.8(3) . . . . no
C1 Fe1 C5 C4 -119.23(19) . . . . no
C2 Fe1 C5 C1 37.56(13) . . . . no
C2 Fe1 C5 C4 -81.68(13) . . . . no
C3 Fe1 C5 C1 81.58(14) . . . . no
C3 Fe1 C5 C4 -37.66(13) . . . . no
C4 Fe1 C5 C1 119.23(19) . . . . no
C6 Fe1 C5 C1 -115.70(15) . . . . no
C6 Fe1 C5 C4 125.07(16) . . . . no
C7 Fe1 C5 C1 -158.00(13) . . . . no
C7 Fe1 C5 C4 82.77(15) . . . . no
C8 Fe1 C5 C1 168.0(2) . . . . no
C8 Fe1 C5 C4 48.8(3) . . . . no
C17 Fe1 C5 C1 -74.70(19) . . . . no
C17 Fe1 C5 C4 166.06(18) . . . . no
C1 Fe1 C6 C7 -157.53(17) . . . . no
C1 Fe1 C6 C17 82.70(16) . . . . no
C2 Fe1 C6 C7 169.0(3) . . . . no
C2 Fe1 C6 C17 49.2(3) . . . . no
C4 Fe1 C6 C7 -74.15(16) . . . . no
C4 Fe1 C6 C17 166.08(15) . . . . no
C5 Fe1 C6 C7 -115.22(15) . . . . no
C5 Fe1 C6 C17 125.00(14) . . . . no
C7 Fe1 C6 C17 -119.77(16) . . . . no
C8 Fe1 C6 C7 37.99(12) . . . . no
C8 Fe1 C6 C17 -81.79(12) . . . . no
C16 Fe1 C6 C7 82.57(13) . . . . no
C16 Fe1 C6 C17 -37.20(10) . . . . no
C17 Fe1 C6 C7 119.77(16) . . . . no
C1 Fe1 C7 C6 48.8(3) . . . . no
C1 Fe1 C7 C8 168.1(3) . . . . no
C3 Fe1 C7 C6 165.79(18) . . . . no
C3 Fe1 C7 C8 -74.90(17) . . . . no
C4 Fe1 C7 C6 124.96(14) . . . . no
C4 Fe1 C7 C8 -115.72(13) . . . . no
C5 Fe1 C7 C6 82.24(15) . . . . no
C5 Fe1 C7 C8 -158.45(13) . . . . no
C6 Fe1 C7 C8 119.32(17) . . . . no
C8 Fe1 C7 C6 -119.32(17) . . . . no
C16 Fe1 C7 C6 -81.23(12) . . . . no
C16 Fe1 C7 C8 38.09(10) . . . . no
C17 Fe1 C7 C6 -37.45(12) . . . . no
C17 Fe1 C7 C8 81.87(12) . . . . no
C2 Fe1 C8 C7 166.45(15) . . . . no
C2 Fe1 C8 C9 48.6(3) . . . . no
C2 Fe1 C8 C16 -74.33(16) . . . . no
C3 Fe1 C8 C7 125.06(15) . . . . no
C3 Fe1 C8 C9 7.3(2) . . . . no
C3 Fe1 C8 C16 -115.72(15) . . . . no
C4 Fe1 C8 C7 82.34(16) . . . . no
C4 Fe1 C8 C9 -35.5(2) . . . . no
C4 Fe1 C8 C16 -158.43(15) . . . . no
C5 Fe1 C8 C7 47.9(2) . . . . no
C5 Fe1 C8 C9 -69.9(3) . . . . no
C5 Fe1 C8 C16 167.1(2) . . . . no
C6 Fe1 C8 C7 -37.41(11) . . . . no
C6 Fe1 C8 C9 -155.2(2) . . . . no
C6 Fe1 C8 C16 81.81(12) . . . . no
C7 Fe1 C8 C9 -117.8(2) . . . . no
C7 Fe1 C8 C16 119.22(14) . . . . no
C16 Fe1 C8 C7 -119.22(14) . . . . no
C16 Fe1 C8 C9 123.0(2) . . . . no
C17 Fe1 C8 C7 -81.22(12) . . . . no
C17 Fe1 C8 C9 161.0(2) . . . . no
C17 Fe1 C8 C16 38.01(11) . . . . no
C1 Fe1 C16 C8 166.77(13) . . . . no
C1 Fe1 C16 C17 -74.81(16) . . . . no
C2 Fe1 C16 C8 125.59(12) . . . . no
C2 Fe1 C16 C17 -115.99(14) . . . . no
C3 Fe1 C16 C8 82.90(15) . . . . no
C3 Fe1 C16 C17 -158.68(17) . . . . no
C4 Fe1 C16 C8 49.1(3) . . . . no
C4 Fe1 C16 C17 167.5(3) . . . . no
C6 Fe1 C16 C8 -81.26(12) . . . . no
C6 Fe1 C16 C17 37.16(12) . . . . no
C7 Fe1 C16 C8 -37.82(10) . . . . no
C7 Fe1 C16 C17 80.60(12) . . . . no
C8 Fe1 C16 C17 118.42(16) . . . . no
C17 Fe1 C16 C8 -118.42(16) . . . . no
C1 Fe1 C17 C6 -115.19(14) . . . . no
C1 Fe1 C17 C16 124.62(16) . . . . no
C2 Fe1 C17 C6 -157.83(14) . . . . no
C2 Fe1 C17 C16 81.98(15) . . . . no
C3 Fe1 C17 C6 168.3(3) . . . . no
C3 Fe1 C17 C16 48.1(3) . . . . no
C5 Fe1 C17 C6 -74.10(17) . . . . no
C5 Fe1 C17 C16 165.71(18) . . . . no
C6 Fe1 C17 C16 -120.19(16) . . . . no
C7 Fe1 C17 C6 37.26(10) . . . . no
C7 Fe1 C17 C16 -82.93(13) . . . . no
C8 Fe1 C17 C6 81.56(12) . . . . no
C8 Fe1 C17 C16 -38.63(12) . . . . no
C16 Fe1 C17 C6 120.19(16) . . . . no
C19 Fe2 C23 C27 -76.00(18) . . . . no
C21 Fe2 C23 C24 46.6(3) . . . . no
C21 Fe2 C23 C27 166.8(3) . . . . no
C22 Fe2 C23 C24 79.92(16) . . . . no
C22 Fe2 C23 C27 -159.84(14) . . . . no
C24 Fe2 C23 C27 120.24(17) . . . . no
C25 Fe2 C23 C24 -38.51(13) . . . . no
C25 Fe2 C23 C27 81.73(13) . . . . no
C26 Fe2 C23 C24 -83.12(13) . . . . no
C26 Fe2 C23 C27 37.13(11) . . . . no
C27 Fe2 C23 C24 -120.24(17) . . . . no
C18 Fe2 C24 C23 -76.30(16) . . . . no
C18 Fe2 C24 C25 164.97(14) . . . . no
C20 Fe2 C24 C23 168.4(4) . . . . no
C20 Fe2 C24 C25 49.7(4) . . . . no
C21 Fe2 C24 C23 -159.37(17) . . . . no
C21 Fe2 C24 C25 81.90(16) . . . . no
C22 Fe2 C24 C23 -117.41(14) . . . . no
C22 Fe2 C24 C25 123.86(12) . . . . no
C23 Fe2 C24 C25 -118.73(18) . . . . no
C25 Fe2 C24 C23 118.73(18) . . . . no
C26 Fe2 C24 C23 80.75(13) . . . . no
C26 Fe2 C24 C25 -37.98(11) . . . . no
C27 Fe2 C24 C23 37.10(13) . . . . no
C27 Fe2 C24 C25 -81.63(13) . . . . no
C19 Fe2 C25 C24 168.0(3) . . . . no
C19 Fe2 C25 C26 48.7(3) . . . . no
C19 Fe2 C25 C28 -74.5(4) . . . . no
C20 Fe2 C25 C24 -158.73(16) . . . . no
C20 Fe2 C25 C26 81.96(16) . . . . no
C20 Fe2 C25 C28 -41.2(2) . . . . no
C21 Fe2 C25 C24 -116.32(15) . . . . no
C21 Fe2 C25 C26 124.37(14) . . . . no
C21 Fe2 C25 C28 1.2(2) . . . . no
C22 Fe2 C25 C24 -75.00(15) . . . . no
C22 Fe2 C25 C26 165.69(13) . . . . no
C22 Fe2 C25 C28 42.5(2) . . . . no
C23 Fe2 C25 C24 37.72(12) . . . . no
C23 Fe2 C25 C26 -81.59(11) . . . . no
C23 Fe2 C25 C28 155.2(2) . . . . no
C24 Fe2 C25 C26 -119.31(14) . . . . no
C24 Fe2 C25 C28 117.5(2) . . . . no
C26 Fe2 C25 C24 119.31(14) . . . . no
C26 Fe2 C25 C28 -123.2(2) . . . . no
C27 Fe2 C25 C24 81.40(12) . . . . no
C27 Fe2 C25 C26 -37.91(11) . . . . no
C27 Fe2 C25 C28 -161.1(2) . . . . no
C18 Fe2 C26 C25 166.7(2) . . . . no
C18 Fe2 C26 C27 48.2(3) . . . . no
C19 Fe2 C26 C25 -159.28(12) . . . . no
C19 Fe2 C26 C27 82.19(14) . . . . no
C20 Fe2 C26 C25 -116.59(12) . . . . no
C20 Fe2 C26 C27 124.88(14) . . . . no
C21 Fe2 C26 C25 -75.18(16) . . . . no
C19 Fe2 C18 C22 119.38(15) . . . . no
C20 Fe2 C18 C19 -37.77(12) . . . . no
C20 Fe2 C18 C22 81.61(12) . . . . no
C21 Fe2 C18 C19 -81.70(13) . . . . no
C21 Fe2 C18 C22 37.68(11) . . . . no
C22 Fe2 C18 C19 -119.38(15) . . . . no
C23 Fe2 C18 C19 124.26(15) . . . . no
C23 Fe2 C18 C22 -116.37(14) . . . . no
C24 Fe2 C18 C19 165.68(14) . . . . no
C24 Fe2 C18 C22 -74.94(15) . . . . no
C26 Fe2 C18 C19 47.6(3) . . . . no
C26 Fe2 C18 C22 167.0(2) . . . . no
C27 Fe2 C18 C19 82.02(17) . . . . no
C27 Fe2 C18 C22 -158.61(16) . . . . no
C18 Fe2 C19 C20 -119.27(18) . . . . no
C20 Fe2 C19 C18 119.27(18) . . . . no
C21 Fe2 C19 C18 81.48(13) . . . . no
C21 Fe2 C19 C20 -37.79(13) . . . . no
C22 Fe2 C19 C18 37.68(11) . . . . no
C22 Fe2 C19 C20 -81.59(13) . . . . no
C23 Fe2 C19 C18 -74.88(18) . . . . no
C23 Fe2 C19 C20 165.86(19) . . . . no
C25 Fe2 C19 C18 165.6(3) . . . . no
C25 Fe2 C19 C20 46.3(3) . . . . no
C26 Fe2 C19 C18 -159.19(11) . . . . no
C26 Fe2 C19 C20 81.54(15) . . . . no
C27 Fe2 C19 C18 -116.44(14) . . . . no
C27 Fe2 C19 C20 124.29(16) . . . . no
C18 Fe2 C20 C19 37.68(13) . . . . no
C18 Fe2 C20 C21 -81.42(13) . . . . no
C19 Fe2 C20 C21 -119.10(18) . . . . no
C21 Fe2 C20 C19 119.10(18) . . . . no
C22 Fe2 C20 C19 81.63(14) . . . . no
C22 Fe2 C20 C21 -37.47(11) . . . . no
C24 Fe2 C20 C19 164.1(4) . . . . no
C24 Fe2 C20 C21 45.0(4) . . . . no
C25 Fe2 C20 C19 -160.07(18) . . . . no
C25 Fe2 C20 C21 80.83(16) . . . . no
C26 Fe2 C20 C19 -116.66(15) . . . . no
C26 Fe2 C20 C21 124.23(13) . . . . no
C27 Fe2 C20 C19 -75.47(17) . . . . no
C27 Fe2 C20 C21 165.43(15) . . . . no
C18 Fe2 C21 C20 81.77(12) . . . . no
C18 Fe2 C21 C22 -37.80(11) . . . . no
C19 Fe2 C21 C20 37.85(12) . . . . no
C19 Fe2 C21 C22 -81.72(12) . . . . no
C20 Fe2 C21 C22 -119.58(15) . . . . no
C22 Fe2 C21 C20 119.58(15) . . . . no
C23 Fe2 C21 C20 166.5(3) . . . . no
C23 Fe2 C21 C22 46.9(3) . . . . no
C24 Fe2 C21 C20 -160.44(16) . . . . no
C24 Fe2 C21 C22 79.99(16) . . . . no
C25 Fe2 C21 C20 -117.14(15) . . . . no
C25 Fe2 C21 C22 123.28(15) . . . . no
C26 Fe2 C21 C20 -75.11(16) . . . . no
C26 Fe2 C21 C22 165.32(16) . . . . no
C18 Fe2 C22 C21 119.19(16) . . . . no
C19 Fe2 C22 C18 -37.63(11) . . . . no
C19 Fe2 C22 C21 81.56(12) . . . . no
C20 Fe2 C22 C18 -81.62(12) . . . . no
C20 Fe2 C22 C21 37.57(10) . . . . no
C21 Fe2 C22 C18 -119.19(16) . . . . no
C23 Fe2 C22 C18 81.56(14) . . . . no
C23 Fe2 C22 C21 -159.25(14) . . . . no
C24 Fe2 C22 C18 123.43(12) . . . . no
C24 Fe2 C22 C21 -117.38(12) . . . . no
C25 Fe2 C22 C18 165.23(14) . . . . no
C25 Fe2 C22 C21 -75.58(14) . . . . no
C27 Fe2 C22 C18 49.0(3) . . . . no
C27 Fe2 C22 C21 168.2(3) . . . . no
C18 Fe2 C23 C24 122.49(16) . . . . no
C18 Fe2 C23 C27 -117.27(14) . . . . no
C19 Fe2 C23 C24 163.76(19) . . . . no
C19 Fe2 C27 C23 123.49(14) . . . . no
C19 Fe2 C27 C26 -116.19(15) . . . . no
C20 Fe2 C27 C23 165.19(15) . . . . no
C20 Fe2 C27 C26 -74.49(16) . . . . no
C22 Fe2 C27 C23 45.8(3) . . . . no
C22 Fe2 C27 C26 166.1(3) . . . . no
C23 Fe2 C27 C26 120.32(15) . . . . no
C24 Fe2 C27 C23 -37.10(10) . . . . no
C24 Fe2 C27 C26 83.22(12) . . . . no
C25 Fe2 C27 C23 -81.72(12) . . . . no
C25 Fe2 C27 C26 38.59(12) . . . . no
C26 Fe2 C27 C23 -120.32(15) . . . . no
C24 Fe2 C26 C27 -80.55(12) . . . . no
C25 Fe2 C26 C27 -118.53(15) . . . . no
C27 Fe2 C26 C25 118.53(15) . . . . no
C18 Fe2 C27 C23 80.71(15) . . . . no
C18 Fe2 C27 C26 -158.97(16) . . . . no
C23 Fe2 C26 C25 81.50(11) . . . . no
C23 Fe2 C26 C27 -37.04(11) . . . . no
C24 Fe2 C26 C25 37.98(10) . . . . no
C21 Fe2 C26 C27 166.29(17) . . . . no
C10 O2 C9 O1 -2.7(3) . . . . no
C10 O2 C9 C8 177.34(14) . . . . no
C9 O2 C10 C15 89.2(2) . . . . no
C9 O2 C10 C11 -93.6(2) . . . . no
Fe1 C1 C2 C3 -59.35(14) . . . . no
C5 C1 C2 Fe1 58.99(15) . . . . no
C2 C1 C5 C4 0.6(2) . . . . no
C5 C1 C2 C3 -0.4(2) . . . . no
Fe1 C1 C5 C4 59.54(14) . . . . no
C2 C1 C5 Fe1 -58.95(13) . . . . no
C1 C2 C3 Fe1 59.62(14) . . . . no
Fe1 C2 C3 C4 -59.62(15) . . . . no
C1 C2 C3 C4 0.0(2) . . . . no
C2 C3 C4 C5 0.4(2) . . . . no
C2 C3 C4 Fe1 59.48(14) . . . . no
Fe1 C3 C4 C5 -59.12(15) . . . . no
C29 O3 C28 O4 5.4(3) . . . . no
C28 O3 C29 C34 98.4(2) . . . . no
C28 O3 C29 C30 -83.6(3) . . . . no
C29 O3 C28 C25 -174.41(15) . . . . no
C3 C4 C5 C1 -0.6(2) . . . . no
Fe1 C4 C5 C1 -59.66(15) . . . . no
C3 C4 C5 Fe1 59.08(15) . . . . no
Fe1 C6 C7 C8 -58.48(13) . . . . no
C17 C6 C7 Fe1 58.75(13) . . . . no
C17 C6 C7 C8 0.28(18) . . . . no
Fe1 C6 C17 C16 58.44(12) . . . . no
C7 C6 C17 C16 -0.25(18) . . . . no
C7 C6 C17 Fe1 -58.69(12) . . . . no
Fe1 C7 C8 C9 114.84(16) . . . . no
Fe1 C7 C8 C16 -59.71(12) . . . . no
C6 C7 C8 C9 174.35(15) . . . . no
C6 C7 C8 C16 -0.20(18) . . . . no
C6 C7 C8 Fe1 59.51(12) . . . . no
C7 C8 C9 O1 4.8(3) . . . . no
C7 C8 C9 O2 -175.19(15) . . . . no
C16 C8 C9 O1 178.23(18) . . . . no
C16 C8 C9 O2 -1.8(2) . . . . no
Fe1 C8 C16 C17 -59.95(12) . . . . no
C7 C8 C16 Fe1 60.00(12) . . . . no
Fe1 C8 C9 O1 90.5(2) . . . . no
Fe1 C8 C9 O2 -89.5(2) . . . . no
C9 C8 C16 Fe1 -114.23(18) . . . . no
C9 C8 C16 C17 -174.18(16) . . . . no
C7 C8 C16 C17 0.05(19) . . . . no
O2 C10 C11 C12 -176.1(2) . . . . no
O2 C10 C15 C14 176.0(2) . . . . no
C11 C10 C15 C14 -1.1(3) . . . . no
C15 C10 C11 C12 1.0(3) . . . . no
C10 C11 C12 C13 -0.1(3) . . . . no
C11 C12 C13 Cl1 -179.36(19) . . . . no
C11 C12 C13 C14 -0.8(3) . . . . no
Cl1 C13 C14 C15 179.28(19) . . . . no
C12 C13 C14 C15 0.7(3) . . . . no
C13 C14 C15 C10 0.2(3) . . . . no
Fe1 C16 C17 C6 -58.93(13) . . . . no
C8 C16 C17 Fe1 59.05(13) . . . . no
C8 C16 C17 C6 0.12(18) . . . . no
Fe2 C18 C19 C20 59.17(13) . . . . no
C22 C18 C19 Fe2 -59.30(13) . . . . no
C22 C18 C19 C20 -0.1(2) . . . . no
Fe2 C18 C22 C21 -59.20(13) . . . . no
C19 C18 C22 Fe2 59.30(14) . . . . no
C19 C18 C22 C21 0.1(2) . . . . no
Fe2 C19 C20 C21 59.33(14) . . . . no
C18 C19 C20 Fe2 -59.22(15) . . . . no
C18 C19 C20 C21 0.1(2) . . . . no
Fe2 C20 C21 C22 59.35(13) . . . . no
C19 C20 C21 Fe2 -59.39(14) . . . . no
C19 C20 C21 C22 0.0(2) . . . . no
Fe2 C21 C22 C18 59.21(13) . . . . no
C20 C21 C22 Fe2 -59.25(13) . . . . no
C20 C21 C22 C18 -0.03(19) . . . . no
Fe2 C23 C24 C25 58.68(13) . . . . no
C27 C23 C24 Fe2 -58.84(14) . . . . no
C27 C23 C24 C25 -0.2(2) . . . . no
Fe2 C23 C27 C26 -58.34(15) . . . . no
C24 C23 C27 Fe2 58.45(13) . . . . no
C24 C23 C27 C26 0.1(2) . . . . no
Fe2 C24 C25 C26 59.95(13) . . . . no
Fe2 C24 C25 C28 -112.61(17) . . . . no
C23 C24 C25 Fe2 -59.80(13) . . . . no
C23 C24 C25 C26 0.15(19) . . . . no
C23 C24 C25 C28 -172.41(15) . . . . no
Fe2 C25 C26 C27 59.78(13) . . . . no
C24 C25 C26 Fe2 -59.86(12) . . . . no
C24 C25 C26 C27 -0.08(19) . . . . no
C28 C25 C26 Fe2 112.22(18) . . . . no
C28 C25 C26 C27 172.00(17) . . . . no
Fe2 C25 C28 O3 93.1(2) . . . . no
Fe2 C25 C28 O4 -86.7(2) . . . . no
C24 C25 C28 O3 177.33(16) . . . . no
C24 C25 C28 O4 -2.5(3) . . . . no
C26 C25 C28 O3 6.3(3) . . . . no
C26 C25 C28 O4 -173.51(19) . . . . no
Fe2 C26 C27 C23 58.60(15) . . . . no
C25 C26 C27 Fe2 -58.63(13) . . . . no
C25 C26 C27 C23 0.0(2) . . . . no
O3 C29 C30 C31 -178.2(2) . . . . no
C34 C29 C30 C31 -0.3(3) . . . . no
O3 C29 C34 C33 177.8(2) . . . . no
C30 C29 C34 C33 -0.1(3) . . . . no
C29 C30 C31 C32 0.4(3) . . . . no
C30 C31 C32 Cl2 -178.90(19) . . . . no
C30 C31 C32 C33 -0.1(3) . . . . no
Cl2 C32 C33 C34 178.46(19) . . . . no
C31 C32 C33 C34 -0.3(3) . . . . no
C32 C33 C34 C29 0.4(3) . . . . no
