#------------------------------------------------------------------------------
#$Date: 2016-03-21 07:04:04 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178547 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/54/4065441.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_4065441
loop_
_publ_author_name
'Solntsev, Pavlo V.'
'Goetsch, Wil R.'
'Nemykin, Victor N.'
_publ_section_title
;
 Formation of an Unexpected Organometallic Mercury Compound in a
 Palladium-Catalyzed Reaction
;
_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              6636
_journal_paper_doi               10.1021/om200801m
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         'C32 H30 Fe2 Hg O8'
_chemical_formula_sum            'C32 H30 Fe2 Hg O8'
_chemical_formula_weight         854.85
_chemical_name_common
;
bis(dimethyl-(Z)-2-ferrocenyl-1-butenedioate)mercury
;
_chemical_name_systematic
; 
 ? 
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.321(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.902(5)
_cell_length_b                   12.776(5)
_cell_length_c                   13.799(5)
_cell_measurement_reflns_used    2689
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      68.24
_cell_measurement_theta_min      6.84
_cell_volume                     1471.7(11)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009) 
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)
;
_computing_molecular_graphics    PLATON
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    DIRDIF-2008
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10000
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type
;
Rigaku RAXIS conversion
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_sigmaI/netI    0.0249
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16500
_diffrn_reflns_theta_full        68.24
_diffrn_reflns_theta_max         68.24
_diffrn_reflns_theta_min         6.84
_exptl_absorpt_coefficient_mu    17.412
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.7850
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.929
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             836
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.123
_refine_diff_density_min         -0.752
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     198
_refine_ls_number_reflns         2689
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0240
_refine_ls_R_factor_gt           0.0224
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0279P)²+2.1931P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0549
_refine_ls_wR_factor_ref         0.0563
_reflns_number_gt                2525
_reflns_number_total             2689
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200801m_si_001.cif
_cod_data_source_block           redhg_p21c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4065441
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_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
Hg1 Hg 1.0000 0.5000 0.5000 0.01517(7) Uani 1 2 d S
Fe1 Fe 1.04686(6) 0.85318(4) 0.66755(4) 0.01887(12) Uani 1 1 d .
O1 O 0.5459(3) 0.6167(2) 0.3450(2) 0.0492(8) Uani 1 1 d .
O2 O 0.6409(3) 0.46683(19) 0.42494(19) 0.0270(5) Uani 1 1 d .
O3 O 0.6935(3) 0.8474(2) 0.3687(2) 0.0391(7) Uani 1 1 d .
O4 O 0.5946(3) 0.7844(2) 0.4853(2) 0.0405(7) Uani 1 1 d .
C1 C 0.8155(4) 0.6086(2) 0.4650(2) 0.0172(6) Uani 1 1 d .
C2 C 0.8377(4) 0.7122(2) 0.4828(2) 0.0172(6) Uani 1 1 d .
C3 C 0.6539(4) 0.5688(3) 0.4052(3) 0.0225(7) Uani 1 1 d .
C4 C 0.4870(4) 0.4187(3) 0.3703(3) 0.0352(9) Uani 1 1 d .
H4A H 0.4039 0.4527 0.3907 0.053 Uiso 1 1 calc R
H4B H 0.4916 0.3441 0.3876 0.053 Uiso 1 1 calc R
H4C H 0.4615 0.4267 0.2957 0.053 Uiso 1 1 calc R
C5 C 0.7012(4) 0.7878(3) 0.4378(2) 0.0230(7) Uani 1 1 d .
C6 C 0.4520(5) 0.8463(4) 0.4369(4) 0.0546(13) Uani 1 1 d .
H6A H 0.4826 0.9186 0.4287 0.082 Uiso 1 1 calc R
H6B H 0.3851 0.8454 0.4803 0.082 Uiso 1 1 calc R
H6C H 0.3916 0.8169 0.3689 0.082 Uiso 1 1 calc R
C7 C 0.9918(4) 0.7623(2) 0.5374(2) 0.0159(6) Uani 1 1 d .
C8 C 1.0390(4) 0.8658(3) 0.5185(2) 0.0221(7) Uani 1 1 d .
H8 H 0.9753 0.9134 0.4681 0.027 Uiso 1 1 calc R
C9 C 1.1963(4) 0.8846(3) 0.5877(3) 0.0257(8) Uani 1 1 d .
H9 H 1.2560 0.9471 0.5915 0.031 Uiso 1 1 calc R
C10 C 1.2500(4) 0.7947(3) 0.6505(3) 0.0250(7) Uani 1 1 d .
H10 H 1.3516 0.7865 0.7034 0.030 Uiso 1 1 calc R
C11 C 1.1252(4) 0.7189(3) 0.6205(2) 0.0212(7) Uani 1 1 d .
H11 H 1.1289 0.6513 0.6501 0.025 Uiso 1 1 calc R
C12 C 0.9968(6) 0.8155(3) 0.7963(3) 0.0412(10) Uani 1 1 d .
H12 H 1.0083 0.7480 0.8269 0.049 Uiso 1 1 calc R
C13 C 0.8566(5) 0.8550(4) 0.7191(3) 0.0409(10) Uani 1 1 d .
H13 H 0.7578 0.8189 0.6899 0.049 Uiso 1 1 calc R
C14 C 0.8903(5) 0.9580(3) 0.6931(3) 0.0353(9) Uani 1 1 d .
H14 H 0.8188 1.0025 0.6429 0.042 Uiso 1 1 calc R
C15 C 1.0506(5) 0.9822(3) 0.7559(3) 0.0329(9) Uani 1 1 d .
H15 H 1.1048 1.0461 0.7555 0.040 Uiso 1 1 calc R
C16 C 1.1155(5) 0.8938(3) 0.8196(3) 0.0340(9) Uani 1 1 d .
H16 H 1.2205 0.8886 0.8692 0.041 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -4.2923 7.6849 '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
C1 Hg1 C1 179.999(1) 3_766
C12 Fe1 C16 40.48(16) .
C12 Fe1 C8 163.38(16) .
C16 Fe1 C8 155.62(15) .
C12 Fe1 C9 154.16(17) .
C16 Fe1 C9 119.15(16) .
C8 Fe1 C9 40.58(14) .
C12 Fe1 C11 106.35(16) .
C16 Fe1 C11 121.88(15) .
C8 Fe1 C11 69.00(13) .
C9 Fe1 C11 68.60(14) .
C12 Fe1 C15 68.45(17) .
C16 Fe1 C15 40.84(16) .
C8 Fe1 C15 121.71(16) .
C9 Fe1 C15 106.55(16) .
C11 Fe1 C15 158.62(15) .
C12 Fe1 C10 119.00(17) .
C16 Fe1 C10 104.51(15) .
C8 Fe1 C10 68.59(14) .
C9 Fe1 C10 40.65(14) .
C11 Fe1 C10 40.76(13) .
C15 Fe1 C10 122.12(16) .
C12 Fe1 C14 68.64(18) .
C16 Fe1 C14 68.59(16) .
C8 Fe1 C14 109.56(15) .
C9 Fe1 C14 125.04(16) .
C11 Fe1 C14 158.70(15) .
C15 Fe1 C14 40.67(16) .
C10 Fe1 C14 160.07(16) .
C12 Fe1 C7 124.95(15) .
C16 Fe1 C7 160.22(14) .
C8 Fe1 C7 41.19(12) .
C9 Fe1 C7 68.96(13) .
C11 Fe1 C7 41.35(12) .
C15 Fe1 C7 158.28(15) .
C10 Fe1 C7 69.15(13) .
C14 Fe1 C7 123.43(14) .
C12 Fe1 C13 40.75(17) .
C16 Fe1 C13 68.21(16) .
C8 Fe1 C13 127.23(16) .
C9 Fe1 C13 162.98(17) .
C11 Fe1 C13 122.28(16) .
C15 Fe1 C13 68.18(17) .
C10 Fe1 C13 155.99(17) .
C14 Fe1 C13 40.58(17) .
C7 Fe1 C13 109.57(14) .
C3 O2 C4 116.0(3) .
C5 O4 C6 114.7(3) .
C2 C1 C3 119.5(3) .
C2 C1 Hg1 124.1(2) .
C3 C1 Hg1 116.0(2) .
C1 C2 C7 125.1(3) .
C1 C2 C5 120.5(3) .
C7 C2 C5 114.2(3) .
O1 C3 O2 122.1(3) .
O1 C3 C1 127.0(3) .
O2 C3 C1 110.9(3) .
O2 C4 H4A 109.5 .
O2 C4 H4B 109.5 .
H4A C4 H4B 109.5 .
O2 C4 H4C 109.5 .
H4A C4 H4C 109.5 .
H4B C4 H4C 109.5 .
O3 C5 O4 123.9(3) .
O3 C5 C2 123.2(3) .
O4 C5 C2 112.9(3) .
O4 C6 H6A 109.5 .
O4 C6 H6B 109.5 .
H6A C6 H6B 109.5 .
O4 C6 H6C 109.5 .
H6A C6 H6C 109.5 .
H6B C6 H6C 109.5 .
C8 C7 C11 106.6(3) .
C8 C7 C2 126.1(3) .
C11 C7 C2 127.3(3) .
C8 C7 Fe1 69.02(17) .
C11 C7 Fe1 69.00(17) .
C2 C7 Fe1 126.5(2) .
C9 C8 C7 108.5(3) .
C9 C8 Fe1 69.75(19) .
C7 C8 Fe1 69.79(17) .
C9 C8 H8 125.8 .
C7 C8 H8 125.8 .
Fe1 C8 H8 126.3 .
C8 C9 C10 108.6(3) .
C8 C9 Fe1 69.67(19) .
C10 C9 Fe1 69.83(19) .
C8 C9 H9 125.7 .
C10 C9 H9 125.7 .
Fe1 C9 H9 126.4 .
C9 C10 C11 108.1(3) .
C9 C10 Fe1 69.52(19) .
C11 C10 Fe1 69.48(19) .
C9 C10 H10 126.0 .
C11 C10 H10 126.0 .
Fe1 C10 H10 126.6 .
C10 C11 C7 108.3(3) .
C10 C11 Fe1 69.75(19) .
C7 C11 Fe1 69.65(17) .
C10 C11 H11 125.9 .
C7 C11 H11 125.9 .
Fe1 C11 H11 126.3 .
C16 C12 C13 108.2(4) .
C16 C12 Fe1 69.9(2) .
C13 C12 Fe1 70.3(2) .
C16 C12 H12 125.9 .
C13 C12 H12 125.9 .
Fe1 C12 H12 125.4 .
C14 C13 C12 108.0(4) .
C14 C13 Fe1 69.6(2) .
C12 C13 Fe1 68.9(2) .
C14 C13 H13 126.0 .
C12 C13 H13 126.0 .
Fe1 C13 H13 127.0 .
C13 C14 C15 107.6(4) .
C13 C14 Fe1 69.8(2) .
C15 C14 Fe1 69.4(2) .
C13 C14 H14 126.2 .
C15 C14 H14 126.2 .
Fe1 C14 H14 126.1 .
C14 C15 C16 108.0(4) .
C14 C15 Fe1 69.9(2) .
C16 C15 Fe1 69.4(2) .
C14 C15 H15 126.0 .
C16 C15 H15 126.0 .
Fe1 C15 H15 126.3 .
C12 C16 C15 108.1(4) .
C12 C16 Fe1 69.6(2) .
C15 C16 Fe1 69.8(2) .
C12 C16 H16 125.9 .
C15 C16 H16 125.9 .
Fe1 C16 H16 126.3 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Hg1 C1 2.075(3) 3_766
Hg1 C1 2.075(3) .
Fe1 C12 2.034(4) .
Fe1 C16 2.038(3) .
Fe1 C8 2.039(3) .
Fe1 C9 2.041(3) .
Fe1 C11 2.041(3) .
Fe1 C15 2.044(4) .
Fe1 C10 2.045(4) .
Fe1 C14 2.050(4) .
Fe1 C7 2.050(3) .
Fe1 C13 2.052(4) .
O1 C3 1.197(4) .
O2 C3 1.344(4) .
O2 C4 1.451(4) .
O3 C5 1.204(4) .
O4 C5 1.328(4) .
O4 C6 1.447(5) .
C1 C2 1.348(4) .
C1 C3 1.478(4) .
C2 C7 1.464(4) .
C2 C5 1.507(4) .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 C8 1.439(4) .
C7 C11 1.444(4) .
C8 C9 1.415(5) .
C8 H8 0.9500 .
C9 C10 1.419(5) .
C9 H9 0.9500 .
C10 C11 1.423(5) .
C10 H10 0.9500 .
C11 H11 0.9500 .
C12 C16 1.409(6) .
C12 C13 1.423(6) .
C12 H12 0.9500 .
C13 C14 1.422(6) .
C13 H13 0.9500 .
C14 C15 1.422(6) .
C14 H14 0.9500 .
C15 C16 1.424(6) .
C15 H15 0.9500 .
C16 H16 0.9500 .
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
C1 Hg1 C1 C2 54(8) 3_766
C1 Hg1 C1 C3 -134(8) 3_766
C3 C1 C2 C7 -177.7(3) .
Hg1 C1 C2 C7 -5.8(4) .
C3 C1 C2 C5 -3.1(4) .
Hg1 C1 C2 C5 168.8(2) .
C4 O2 C3 O1 -1.1(5) .
C4 O2 C3 C1 -179.9(3) .
C2 C1 C3 O1 22.8(5) .
Hg1 C1 C3 O1 -149.7(3) .
C2 C1 C3 O2 -158.5(3) .
Hg1 C1 C3 O2 29.0(3) .
C6 O4 C5 O3 9.7(5) .
C6 O4 C5 C2 -172.8(3) .
C1 C2 C5 O3 -108.9(4) .
C7 C2 C5 O3 66.3(4) .
C1 C2 C5 O4 73.6(4) .
C7 C2 C5 O4 -111.2(3) .
C1 C2 C7 C8 148.6(3) .
C5 C2 C7 C8 -26.3(4) .
C1 C2 C7 C11 -31.9(5) .
C5 C2 C7 C11 153.2(3) .
C1 C2 C7 Fe1 -122.1(3) .
C5 C2 C7 Fe1 63.0(3) .
C12 Fe1 C7 C8 167.6(2) .
C16 Fe1 C7 C8 -155.5(4) .
C9 Fe1 C7 C8 -37.2(2) .
C11 Fe1 C7 C8 -118.3(3) .
C15 Fe1 C7 C8 44.7(5) .
C10 Fe1 C7 C8 -80.9(2) .
C14 Fe1 C7 C8 81.6(2) .
C13 Fe1 C7 C8 124.7(2) .
C12 Fe1 C7 C11 -74.1(3) .
C16 Fe1 C7 C11 -37.1(5) .
C8 Fe1 C7 C11 118.3(3) .
C9 Fe1 C7 C11 81.1(2) .
C15 Fe1 C7 C11 163.0(4) .
C10 Fe1 C7 C11 37.43(19) .
C14 Fe1 C7 C11 -160.0(2) .
C13 Fe1 C7 C11 -117.0(2) .
C12 Fe1 C7 C2 47.5(3) .
C16 Fe1 C7 C2 84.5(5) .
C8 Fe1 C7 C2 -120.1(3) .
C9 Fe1 C7 C2 -157.3(3) .
C11 Fe1 C7 C2 121.6(3) .
C15 Fe1 C7 C2 -75.4(5) .
C10 Fe1 C7 C2 159.0(3) .
C14 Fe1 C7 C2 -38.4(3) .
C13 Fe1 C7 C2 4.6(3) .
C11 C7 C8 C9 0.2(3) .
C2 C7 C8 C9 179.8(3) .
Fe1 C7 C8 C9 59.2(2) .
C11 C7 C8 Fe1 -59.0(2) .
C2 C7 C8 Fe1 120.6(3) .
C12 Fe1 C8 C9 -157.8(5) .
C16 Fe1 C8 C9 40.4(4) .
C11 Fe1 C8 C9 -81.2(2) .
C15 Fe1 C8 C9 78.1(3) .
C10 Fe1 C8 C9 -37.3(2) .
C14 Fe1 C8 C9 121.5(2) .
C7 Fe1 C8 C9 -119.7(3) .
C13 Fe1 C8 C9 163.5(2) .
C12 Fe1 C8 C7 -38.1(6) .
C16 Fe1 C8 C7 160.1(3) .
C9 Fe1 C8 C7 119.7(3) .
C11 Fe1 C8 C7 38.52(18) .
C15 Fe1 C8 C7 -162.2(2) .
C10 Fe1 C8 C7 82.4(2) .
C14 Fe1 C8 C7 -118.8(2) .
C13 Fe1 C8 C7 -76.7(3) .
C7 C8 C9 C10 -0.1(4) .
Fe1 C8 C9 C10 59.2(2) .
C7 C8 C9 Fe1 -59.2(2) .
C12 Fe1 C9 C8 165.7(3) .
C16 Fe1 C9 C8 -162.2(2) .
C11 Fe1 C9 C8 82.3(2) .
C15 Fe1 C9 C8 -119.7(2) .
C10 Fe1 C9 C8 119.9(3) .
C14 Fe1 C9 C8 -79.0(2) .
C7 Fe1 C9 C8 37.79(19) .
C13 Fe1 C9 C8 -50.5(6) .
C12 Fe1 C9 C10 45.8(4) .
C16 Fe1 C9 C10 77.9(2) .
C8 Fe1 C9 C10 -119.9(3) .
C11 Fe1 C9 C10 -37.60(19) .
C15 Fe1 C9 C10 120.4(2) .
C14 Fe1 C9 C10 161.1(2) .
C7 Fe1 C9 C10 -82.1(2) .
C13 Fe1 C9 C10 -170.4(5) .
C8 C9 C10 C11 -0.1(4) .
Fe1 C9 C10 C11 59.0(2) .
C8 C9 C10 Fe1 -59.1(2) .
C12 Fe1 C10 C9 -159.1(2) .
C16 Fe1 C10 C9 -118.1(2) .
C8 Fe1 C10 C9 37.3(2) .
C11 Fe1 C10 C9 119.5(3) .
C15 Fe1 C10 C9 -77.6(3) .
C14 Fe1 C10 C9 -51.2(5) .
C7 Fe1 C10 C9 81.6(2) .
C13 Fe1 C10 C9 173.1(3) .
C12 Fe1 C10 C11 81.4(2) .
C16 Fe1 C10 C11 122.4(2) .
C8 Fe1 C10 C11 -82.3(2) .
C9 Fe1 C10 C11 -119.5(3) .
C15 Fe1 C10 C11 162.9(2) .
C14 Fe1 C10 C11 -170.7(4) .
C7 Fe1 C10 C11 -37.95(19) .
C13 Fe1 C10 C11 53.5(4) .
C9 C10 C11 C7 0.2(4) .
Fe1 C10 C11 C7 59.2(2) .
C9 C10 C11 Fe1 -59.0(2) .
C8 C7 C11 C10 -0.2(3) .
C2 C7 C11 C10 -179.8(3) .
Fe1 C7 C11 C10 -59.3(2) .
C8 C7 C11 Fe1 59.0(2) .
C2 C7 C11 Fe1 -120.6(3) .
C12 Fe1 C11 C10 -115.7(2) .
C16 Fe1 C11 C10 -74.4(2) .
C8 Fe1 C11 C10 81.2(2) .
C9 Fe1 C11 C10 37.5(2) .
C15 Fe1 C11 C10 -43.2(5) .
C14 Fe1 C11 C10 171.3(4) .
C7 Fe1 C11 C10 119.5(3) .
C13 Fe1 C11 C10 -157.2(2) .
C12 Fe1 C11 C7 124.8(2) .
C16 Fe1 C11 C7 166.1(2) .
C8 Fe1 C11 C7 -38.38(18) .
C9 Fe1 C11 C7 -82.0(2) .
C15 Fe1 C11 C7 -162.7(4) .
C10 Fe1 C11 C7 -119.5(3) .
C14 Fe1 C11 C7 51.8(5) .
C13 Fe1 C11 C7 83.2(2) .
C8 Fe1 C12 C16 -168.6(5) .
C9 Fe1 C12 C16 45.7(5) .
C11 Fe1 C12 C16 120.3(2) .
C15 Fe1 C12 C16 -37.8(2) .
C10 Fe1 C12 C16 78.0(3) .
C14 Fe1 C12 C16 -81.6(3) .
C7 Fe1 C12 C16 161.7(2) .
C13 Fe1 C12 C16 -118.9(4) .
C16 Fe1 C12 C13 118.9(4) .
C8 Fe1 C12 C13 -49.6(7) .
C9 Fe1 C12 C13 164.7(3) .
C11 Fe1 C12 C13 -120.8(2) .
C15 Fe1 C12 C13 81.1(3) .
C10 Fe1 C12 C13 -163.1(2) .
C14 Fe1 C12 C13 37.3(2) .
C7 Fe1 C12 C13 -79.3(3) .
C16 C12 C13 C14 1.1(4) .
Fe1 C12 C13 C14 -58.8(2) .
C16 C12 C13 Fe1 59.9(3) .
C12 Fe1 C13 C14 119.8(3) .
C16 Fe1 C13 C14 82.1(2) .
C8 Fe1 C13 C14 -76.1(3) .
C9 Fe1 C13 C14 -37.0(6) .
C11 Fe1 C13 C14 -163.1(2) .
C15 Fe1 C13 C14 38.0(2) .
C10 Fe1 C13 C14 158.5(3) .
C7 Fe1 C13 C14 -118.9(2) .
C16 Fe1 C13 C12 -37.7(2) .
C8 Fe1 C13 C12 164.1(2) .
C9 Fe1 C13 C12 -156.8(5) .
C11 Fe1 C13 C12 77.1(3) .
C15 Fe1 C13 C12 -81.9(3) .
C10 Fe1 C13 C12 38.7(5) .
C14 Fe1 C13 C12 -119.8(3) .
C7 Fe1 C13 C12 121.2(2) .
C12 C13 C14 C15 -1.0(4) .
Fe1 C13 C14 C15 -59.4(3) .
C12 C13 C14 Fe1 58.4(3) .
C12 Fe1 C14 C13 -37.5(2) .
C16 Fe1 C14 C13 -81.1(2) .
C8 Fe1 C14 C13 124.9(2) .
C9 Fe1 C14 C13 167.6(2) .
C11 Fe1 C14 C13 42.7(5) .
C15 Fe1 C14 C13 -118.8(3) .
C10 Fe1 C14 C13 -154.1(4) .
C7 Fe1 C14 C13 81.2(3) .
C12 Fe1 C14 C15 81.4(3) .
C16 Fe1 C14 C15 37.8(2) .
C8 Fe1 C14 C15 -116.3(3) .
C9 Fe1 C14 C15 -73.6(3) .
C11 Fe1 C14 C15 161.5(4) .
C10 Fe1 C14 C15 -35.3(6) .
C7 Fe1 C14 C15 -160.0(2) .
C13 Fe1 C14 C15 118.8(3) .
C13 C14 C15 C16 0.5(4) .
Fe1 C14 C15 C16 -59.1(3) .
C13 C14 C15 Fe1 59.6(3) .
C12 Fe1 C15 C14 -81.9(3) .
C16 Fe1 C15 C14 -119.3(4) .
C8 Fe1 C15 C14 83.4(3) .
C9 Fe1 C15 C14 125.0(3) .
C11 Fe1 C15 C14 -161.6(4) .
C10 Fe1 C15 C14 166.6(2) .
C7 Fe1 C15 C14 50.4(5) .
C13 Fe1 C15 C14 -37.9(3) .
C12 Fe1 C15 C16 37.5(3) .
C8 Fe1 C15 C16 -157.3(2) .
C9 Fe1 C15 C16 -115.7(3) .
C11 Fe1 C15 C16 -42.3(5) .
C10 Fe1 C15 C16 -74.1(3) .
C14 Fe1 C15 C16 119.3(4) .
C7 Fe1 C15 C16 169.8(3) .
C13 Fe1 C15 C16 81.5(3) .
C13 C12 C16 C15 -0.8(4) .
Fe1 C12 C16 C15 59.4(3) .
C13 C12 C16 Fe1 -60.2(3) .
C14 C15 C16 C12 0.2(4) .
Fe1 C15 C16 C12 -59.2(3) .
C14 C15 C16 Fe1 59.4(3) .
C8 Fe1 C16 C12 172.1(3) .
C9 Fe1 C16 C12 -159.1(2) .
C11 Fe1 C16 C12 -77.4(3) .
C15 Fe1 C16 C12 119.4(4) .
C10 Fe1 C16 C12 -117.9(3) .
C14 Fe1 C16 C12 81.8(3) .
C7 Fe1 C16 C12 -49.4(5) .
C13 Fe1 C16 C12 38.0(3) .
C12 Fe1 C16 C15 -119.4(4) .
C8 Fe1 C16 C15 52.7(5) .
C9 Fe1 C16 C15 81.6(3) .
C11 Fe1 C16 C15 163.2(2) .
C10 Fe1 C16 C15 122.7(2) .
C14 Fe1 C16 C15 -37.6(3) .
C7 Fe1 C16 C15 -168.8(4) .
C13 Fe1 C16 C15 -81.4(3) .
