#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/16/2211658.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2211658
loop_
_publ_author_name
'Boyd, Peter D.W.'
'Johns, Paul M.'
'Rickard, Clifton E.F.'
_publ_section_title
;
 [1,1'-Diferrocenyl-3,3'-(ethane-1,2-diyldinitrilo)dibutanolato]nickel(II)
 dichloromethane solvate
;
_journal_coeditor_code           WN2079
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3260
_journal_page_last               m3262
_journal_paper_doi               10.1107/S1600536806046174
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'[Fe2 Ni (C5 H5)2 (C20 H20 N2 O2)] , C H2 Cl2'
_chemical_formula_moiety         'C30 H30  Fe2 N2 Ni O2 , C H2 Cl2'
_chemical_formula_sum            'C31 H32 Cl2 Fe2 N2 Ni O2'
_chemical_formula_weight         705.90
_chemical_name_systematic
;
[1,1'-Diferrocenyl-3,3'-(ethane-1,2-diyldinitrilo)dibutanolato]nickel(II)
dichloromethane solvate
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_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           SHELXL97
_cell_angle_alpha                98.1430(10)
_cell_angle_beta                 101.8840(10)
_cell_angle_gamma                100.3120(10)
_cell_formula_units_Z            2
_cell_length_a                   7.02180(10)
_cell_length_b                   12.9673(3)
_cell_length_c                   16.3207(3)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      2
_cell_volume                     1405.91(5)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Siemens SMART area-detector'
_diffrn_measurement_method       ω
_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  0.0201
_diffrn_reflns_av_sigmaI/netI    0.0303
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            13215
_diffrn_reflns_theta_full        26.42
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         1.30
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.904
_exptl_absorpt_correction_T_max  0.752
_exptl_absorpt_correction_T_min  0.729
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(XABS2; Parkin et al.,  1995)'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Irregular fragment'
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.342
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.900
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         5711
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.900
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0268
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0324P)²+1.8447P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0647
_refine_ls_wR_factor_ref         0.0697
_reflns_number_gt                4934
_reflns_number_total             5711
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            wn2079.cif
_cod_data_source_block           I
_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.

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (4
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (6 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

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.

'_geom_bond_publ_flag' value 'Y' changed to 'y'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (4
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (6 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2211658
_cod_database_fobs_code          2211658
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Ni Ni 0.17718(4) 0.99380(2) 0.391416(17) 0.01840(7) Uani d . 1
Fe Fe1 0.10423(5) 0.72007(2) 0.07639(2) 0.02042(8) Uani d . 1
Fe Fe2 0.40449(5) 1.37870(2) 0.27434(2) 0.02070(8) Uani d . 1
O O1 0.1724(2) 1.11294(12) 0.34046(10) 0.0238(3) Uani d . 1
O O2 0.0839(2) 0.92090(12) 0.28018(10) 0.0243(3) Uani d . 1
N N1 0.2734(3) 1.07140(15) 0.50123(11) 0.0212(4) Uani d . 1
N N2 0.1697(3) 0.87205(15) 0.43901(11) 0.0209(4) Uani d . 1
C C1 0.2282(3) 1.21170(17) 0.37829(14) 0.0215(4) Uani d . 1
C C2 0.3053(3) 1.24503(18) 0.46454(15) 0.0253(5) Uani d . 1
H H2A 0.3480 1.3196 0.4856 0.030 Uiso calc R 1
C C3 0.3255(3) 1.17611(18) 0.52382(14) 0.0234(5) Uani d . 1
C C4 0.3008(4) 1.00805(19) 0.56857(14) 0.0262(5) Uani d . 1
H H4A 0.2267 1.0294 0.6113 0.031 Uiso calc R 1
H H4B 0.4439 1.0225 0.5976 0.031 Uiso calc R 1
C C5 0.2282(4) 0.89072(19) 0.53288(14) 0.0271(5) Uani d . 1
H H5A 0.3351 0.8526 0.5513 0.033 Uiso calc R 1
H H5B 0.1125 0.8622 0.5551 0.033 Uiso calc R 1
C C6 0.1119(3) 0.77224(18) 0.39741(15) 0.0226(5) Uani d . 1
C C7 0.0482(3) 0.74516(18) 0.30801(15) 0.0236(5) Uani d . 1
H H7A 0.0111 0.6716 0.2828 0.028 Uiso calc R 1
C C8 0.0362(3) 0.81842(17) 0.25465(14) 0.0209(4) Uani d . 1
C C9 0.4068(4) 1.2265(2) 0.61664(15) 0.0300(5) Uani d . 1
H H9A 0.3016 1.2132 0.6475 0.045 Uiso calc R 1
H H9B 0.4535 1.3036 0.6218 0.045 Uiso calc R 1
H H9C 0.5182 1.1955 0.6409 0.045 Uiso calc R 1
C C10 0.1152(4) 0.68118(19) 0.44608(16) 0.0308(5) Uani d . 1
H H10A 0.2525 0.6839 0.4763 0.046 Uiso calc R 1
H H10B 0.0629 0.6132 0.4061 0.046 Uiso calc R 1
H H10C 0.0324 0.6876 0.4873 0.046 Uiso calc R 1
C C11 0.1967(3) 1.29008(18) 0.32211(15) 0.0239(5) Uani d . 1
C C12 0.1453(3) 1.26597(19) 0.23109(15) 0.0266(5) Uani d . 1
H H12A 0.1291 1.1943 0.1952 0.032 Uiso calc R 1
C C13 0.1226(4) 1.3611(2) 0.20043(17) 0.0313(5) Uani d . 1
H H13A 0.0878 1.3683 0.1392 0.038 Uiso calc R 1
C C14 0.1597(4) 1.4443(2) 0.27167(18) 0.0334(6) Uani d . 1
H H14A 0.1560 1.5205 0.2693 0.040 Uiso calc R 1
C C15 0.2068(4) 1.40173(19) 0.34715(17) 0.0293(5) Uani d . 1
H H15A 0.2400 1.4423 0.4069 0.035 Uiso calc R 1
C C16 0.6852(4) 1.4426(3) 0.34581(19) 0.0457(7) Uani d . 1
H H16A 0.7219 1.4763 0.4075 0.055 Uiso calc R 1
C C17 0.6680(4) 1.3341(3) 0.31293(19) 0.0417(7) Uani d . 1
H H17A 0.6898 1.2772 0.3471 0.050 Uiso calc R 1
C C18 0.6150(4) 1.3197(2) 0.22368(18) 0.0341(6) Uani d . 1
H H18A 0.5915 1.2506 0.1833 0.041 Uiso calc R 1
C C19 0.5992(4) 1.4194(2) 0.20073(17) 0.0302(5) Uani d . 1
H H19A 0.5627 1.4332 0.1413 0.036 Uiso calc R 1
C C20 0.6428(4) 1.4960(2) 0.27613(19) 0.0378(6) Uani d . 1
H H20A 0.6441 1.5738 0.2799 0.045 Uiso calc R 1
C C21 -0.0399(3) 0.78317(18) 0.16180(15) 0.0230(5) Uani d . 1
C C22 -0.1495(3) 0.67924(19) 0.11753(15) 0.0267(5) Uani d . 1
H H22A -0.1859 0.6159 0.1442 0.032 Uiso calc R 1
C C23 -0.1991(4) 0.6825(2) 0.02943(16) 0.0306(5) Uani d . 1
H H23A -0.2751 0.6214 -0.0171 0.037 Uiso calc R 1
C C24 -0.1192(4) 0.7866(2) 0.01827(16) 0.0316(6) Uani d . 1
H H24A -0.1294 0.8115 -0.0374 0.038 Uiso calc R 1
C C25 -0.0207(4) 0.84902(19) 0.09943(15) 0.0279(5) Uani d . 1
H H25A 0.0498 0.9256 0.1111 0.033 Uiso calc R 1
C C26 0.3885(4) 0.7253(3) 0.14014(18) 0.0409(7) Uani d . 1
H H26A 0.4493 0.7570 0.2015 0.049 Uiso calc R 1
C C27 0.2864(4) 0.6178(2) 0.10714(19) 0.0394(7) Uani d . 1
H H27A 0.2623 0.5604 0.1410 0.047 Uiso calc R 1
C C28 0.2254(4) 0.60666(19) 0.01726(17) 0.0314(5) Uani d . 1
H H28A 0.1498 0.5400 -0.0235 0.038 Uiso calc R 1
C C29 0.2908(4) 0.70639(19) -0.00417(16) 0.0285(5) Uani d . 1
H H29A 0.2684 0.7227 -0.0630 0.034 Uiso calc R 1
C C30 0.3905(4) 0.7793(2) 0.07102(17) 0.0345(6) Uani d . 1
H H30A 0.4523 0.8560 0.0749 0.041 Uiso calc R 1
Cl Cl1 -0.49908(11) 1.03339(6) 0.22953(5) 0.04306(17) Uani d . 1
Cl Cl2 -0.28203(12) 1.06183(5) 0.09701(4) 0.04228(16) Uani d . 1
C C31 -0.2715(4) 1.0366(3) 0.2012(2) 0.0480(8) Uani d . 1
H H31A -0.2328 0.9674 0.2051 0.058 Uiso calc R 1
H H31B -0.1676 1.0929 0.2421 0.058 Uiso calc R 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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_publ_flag
O2 Ni N1 177.85(8) y
O2 Ni N2 94.93(7) y
N1 Ni N2 87.16(8) y
O2 Ni O1 83.18(7) y
N1 Ni O1 94.75(8) y
N2 Ni O1 177.23(8) y
C26 Fe1 C22 127.10(11) ?
C26 Fe1 C27 40.74(12) ?
C22 Fe1 C27 109.20(10) ?
C26 Fe1 C30 40.43(11) ?
C22 Fe1 C30 163.68(10) ?
C27 Fe1 C30 68.13(11) ?
C26 Fe1 C25 119.45(11) ?
C22 Fe1 C25 68.81(10) ?
C27 Fe1 C25 155.22(11) ?
C30 Fe1 C25 106.47(11) ?
C26 Fe1 C21 107.95(10) ?
C22 Fe1 C21 41.05(9) ?
C27 Fe1 C21 121.18(10) ?
C30 Fe1 C21 125.35(10) ?
C25 Fe1 C21 40.89(9) ?
C26 Fe1 C28 68.21(11) ?
C22 Fe1 C28 121.39(10) ?
C27 Fe1 C28 40.57(11) ?
C30 Fe1 C28 67.84(10) ?
C25 Fe1 C28 161.86(10) ?
C21 Fe1 C28 156.33(10) ?
C26 Fe1 C24 153.55(12) ?
C22 Fe1 C24 68.36(10) ?
C27 Fe1 C24 163.68(12) ?
C30 Fe1 C24 118.88(11) ?
C25 Fe1 C24 40.43(10) ?
C21 Fe1 C24 68.34(9) ?
C28 Fe1 C24 125.77(10) ?
C26 Fe1 C29 67.75(11) ?
C22 Fe1 C29 155.34(10) ?
C27 Fe1 C29 67.85(10) ?
C30 Fe1 C29 40.10(10) ?
C25 Fe1 C29 124.53(10) ?
C21 Fe1 C29 161.95(10) ?
C28 Fe1 C29 40.22(10) ?
C24 Fe1 C29 107.22(10) ?
C26 Fe1 C23 164.70(12) ?
C22 Fe1 C23 40.50(10) ?
C27 Fe1 C23 127.33(12) ?
C30 Fe1 C23 153.84(11) ?
C25 Fe1 C23 68.20(10) ?
C21 Fe1 C23 68.37(9) ?
C28 Fe1 C23 108.82(10) ?
C24 Fe1 C23 40.45(10) ?
C29 Fe1 C23 120.40(10) ?
C16 Fe2 C15 108.87(12) ?
C16 Fe2 C17 40.44(13) ?
C15 Fe2 C17 125.88(11) ?
C16 Fe2 C11 121.40(11) ?
C15 Fe2 C11 41.08(9) ?
C17 Fe2 C11 107.52(10) ?
C16 Fe2 C12 155.88(12) ?
C15 Fe2 C12 68.82(10) ?
C17 Fe2 C12 120.15(11) ?
C11 Fe2 C12 40.93(9) ?
C16 Fe2 C20 40.83(12) ?
C15 Fe2 C20 121.96(11) ?
C17 Fe2 C20 68.27(12) ?
C11 Fe2 C20 157.18(11) ?
C12 Fe2 C20 160.96(11) ?
C16 Fe2 C14 126.73(13) ?
C15 Fe2 C14 40.75(10) ?
C17 Fe2 C14 163.46(12) ?
C11 Fe2 C14 68.58(10) ?
C12 Fe2 C14 68.18(10) ?
C20 Fe2 C14 108.70(11) ?
C16 Fe2 C18 67.79(12) ?
C15 Fe2 C18 162.03(10) ?
C17 Fe2 C18 40.18(11) ?
C11 Fe2 C18 124.24(10) ?
C12 Fe2 C18 106.59(11) ?
C20 Fe2 C18 67.94(11) ?
C14 Fe2 C18 155.32(11) ?
C16 Fe2 C19 68.04(11) ?
C15 Fe2 C19 156.48(10) ?
C17 Fe2 C19 67.93(11) ?
C11 Fe2 C19 160.88(10) ?
C12 Fe2 C19 123.87(10) ?
C20 Fe2 C19 40.30(10) ?
C14 Fe2 C19 121.06(10) ?
C18 Fe2 C19 40.41(10) ?
C16 Fe2 C13 162.87(12) ?
C15 Fe2 C13 68.61(11) ?
C17 Fe2 C13 154.73(12) ?
C11 Fe2 C13 68.62(10) ?
C12 Fe2 C13 40.52(9) ?
C20 Fe2 C13 124.97(11) ?
C14 Fe2 C13 40.44(11) ?
C18 Fe2 C13 119.94(11) ?
C19 Fe2 C13 107.10(10) ?
C1 O1 Ni 126.80(14) ?
C8 O2 Ni 126.96(14) ?
C3 N1 C4 117.74(19) ?
C3 N1 Ni 126.75(16) ?
C4 N1 Ni 115.46(14) ?
C6 N2 C5 118.06(18) ?
C6 N2 Ni 126.51(15) ?
C5 N2 Ni 115.39(15) ?
O1 C1 C2 124.4(2) ?
O1 C1 C11 115.0(2) ?
C2 C1 C11 120.5(2) ?
C1 C2 C3 124.5(2) ?
C1 C2 H2A 117.8 ?
C3 C2 H2A 117.8 ?
N1 C3 C2 122.7(2) ?
N1 C3 C9 119.8(2) ?
C2 C3 C9 117.5(2) ?
N1 C4 C5 111.20(18) ?
N1 C4 H4A 109.4 ?
C5 C4 H4A 109.4 ?
N1 C4 H4B 109.4 ?
C5 C4 H4B 109.4 ?
H4A C4 H4B 108.0 ?
N2 C5 C4 110.47(18) ?
N2 C5 H5A 109.6 ?
C4 C5 H5A 109.6 ?
N2 C5 H5B 109.6 ?
C4 C5 H5B 109.6 ?
H5A C5 H5B 108.1 ?
N2 C6 C7 122.9(2) ?
N2 C6 C10 120.0(2) ?
C7 C6 C10 117.1(2) ?
C8 C7 C6 124.3(2) ?
C8 C7 H7A 117.9 ?
C6 C7 H7A 117.9 ?
O2 C8 C7 124.4(2) ?
O2 C8 C21 114.78(19) ?
C7 C8 C21 120.8(2) ?
C3 C9 H9A 109.5 ?
C3 C9 H9B 109.5 ?
H9A C9 H9B 109.5 ?
C3 C9 H9C 109.5 ?
H9A C9 H9C 109.5 ?
H9B C9 H9C 109.5 ?
C6 C10 H10A 109.5 ?
C6 C10 H10B 109.5 ?
H10A C10 H10B 109.5 ?
C6 C10 H10C 109.5 ?
H10A C10 H10C 109.5 ?
H10B C10 H10C 109.5 ?
C12 C11 C15 107.4(2) ?
C12 C11 C1 125.1(2) ?
C15 C11 C1 127.4(2) ?
C12 C11 Fe2 69.49(13) ?
C15 C11 Fe2 69.24(13) ?
C1 C11 Fe2 127.58(16) ?
C13 C12 C11 108.3(2) ?
C13 C12 Fe2 70.00(14) ?
C11 C12 Fe2 69.58(13) ?
C13 C12 H12A 125.8 ?
C11 C12 H12A 125.8 ?
Fe2 C12 H12A 125.8 ?
C12 C13 C14 108.0(2) ?
C12 C13 Fe2 69.47(14) ?
C14 C13 Fe2 69.59(15) ?
C12 C13 H13A 126.0 ?
C14 C13 H13A 126.0 ?
Fe2 C13 H13A 126.0 ?
C15 C14 C13 108.6(2) ?
C15 C14 Fe2 69.38(14) ?
C13 C14 Fe2 69.98(14) ?
C15 C14 H14A 125.7 ?
C13 C14 H14A 125.7 ?
Fe2 C14 H14A 125.7 ?
C14 C15 C11 107.6(2) ?
C14 C15 Fe2 69.87(14) ?
C11 C15 Fe2 69.68(13) ?
C14 C15 H15A 126.2 ?
C11 C15 H15A 126.2 ?
Fe2 C15 H15A 126.2 ?
C17 C16 C20 108.2(3) ?
C17 C16 Fe2 70.11(16) ?
C20 C16 Fe2 70.00(16) ?
C17 C16 H16A 125.9 ?
C20 C16 H16A 125.9 ?
Fe2 C16 H16A 125.9 ?
C16 C17 C18 108.0(2) ?
C16 C17 Fe2 69.44(16) ?
C18 C17 Fe2 70.12(15) ?
C16 C17 H17A 126.0 ?
C18 C17 H17A 126.0 ?
Fe2 C17 H17A 126.0 ?
C17 C18 C19 108.3(2) ?
C17 C18 Fe2 69.71(15) ?
C19 C18 Fe2 69.83(14) ?
C17 C18 H18A 125.9 ?
C19 C18 H18A 125.9 ?
Fe2 C18 H18A 125.9 ?
C20 C19 C18 108.1(2) ?
C20 C19 Fe2 69.69(14) ?
C18 C19 Fe2 69.76(14) ?
C20 C19 H19A 126.0 ?
C18 C19 H19A 126.0 ?
Fe2 C19 H19A 126.0 ?
C19 C20 C16 107.5(2) ?
C19 C20 Fe2 70.01(14) ?
C16 C20 Fe2 69.17(15) ?
C19 C20 H20A 126.3 ?
C16 C20 H20A 126.3 ?
Fe2 C20 H20A 126.3 ?
C25 C21 C22 107.5(2) ?
C25 C21 C8 125.4(2) ?
C22 C21 C8 127.1(2) ?
C25 C21 Fe1 69.54(13) ?
C22 C21 Fe1 69.19(13) ?
C8 C21 Fe1 127.71(16) ?
C23 C22 C21 107.9(2) ?
C23 C22 Fe1 70.20(14) ?
C21 C22 Fe1 69.75(13) ?
C23 C22 H22A 126.1 ?
C21 C22 H22A 126.1 ?
Fe1 C22 H22A 126.1 ?
C22 C23 C24 108.3(2) ?
C22 C23 Fe1 69.29(14) ?
C24 C23 Fe1 69.76(14) ?
C22 C23 H23A 125.8 ?
C24 C23 H23A 125.8 ?
Fe1 C23 H23A 125.8 ?
C25 C24 C23 108.3(2) ?
C25 C24 Fe1 69.61(13) ?
C23 C24 Fe1 69.79(14) ?
C25 C24 H24A 125.8 ?
C23 C24 H24A 125.8 ?
Fe1 C24 H24A 125.8 ?
C24 C25 C21 108.0(2) ?
C24 C25 Fe1 69.96(13) ?
C21 C25 Fe1 69.58(13) ?
C24 C25 H25A 126.0 ?
C21 C25 H25A 126.0 ?
Fe1 C25 H25A 126.0 ?
C30 C26 C27 108.0(2) ?
C30 C26 Fe1 70.06(15) ?
C27 C26 Fe1 69.91(15) ?
C30 C26 H26A 126.0 ?
C27 C26 H26A 126.0 ?
Fe1 C26 H26A 126.0 ?
C28 C27 C26 107.6(2) ?
C28 C27 Fe1 69.92(14) ?
C26 C27 Fe1 69.34(15) ?
C28 C27 H27A 126.2 ?
C26 C27 H27A 126.2 ?
Fe1 C27 H27A 126.2 ?
C29 C28 C27 107.7(2) ?
C29 C28 Fe1 69.90(13) ?
C27 C28 Fe1 69.50(14) ?
C29 C28 H28A 126.1 ?
C27 C28 H28A 126.1 ?
Fe1 C28 H28A 126.1 ?
C30 C29 C28 108.6(2) ?
C30 C29 Fe1 69.71(14) ?
C28 C29 Fe1 69.88(14) ?
C30 C29 H29A 125.7 ?
C28 C29 H29A 125.7 ?
Fe1 C29 H29A 125.7 ?
C29 C30 C26 108.1(2) ?
C29 C30 Fe1 70.19(14) ?
C26 C30 Fe1 69.51(15) ?
C29 C30 H30A 125.9 ?
C26 C30 H30A 125.9 ?
Fe1 C30 H30A 125.9 ?
Cl1 C31 Cl2 112.34(16) ?
Cl1 C31 H31A 109.1 ?
Cl2 C31 H31A 109.1 ?
Cl1 C31 H31B 109.1 ?
Cl2 C31 H31B 109.1 ?
H31A C31 H31B 107.9 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Ni O2 1.8496(15) y
Ni N1 1.8515(18) y
Ni N2 1.8529(18) y
Ni O1 1.8575(15) y
Fe1 C26 2.037(3) ?
Fe1 C22 2.040(2) ?
Fe1 C27 2.044(2) ?
Fe1 C30 2.044(3) ?
Fe1 C25 2.047(2) ?
Fe1 C21 2.048(2) ?
Fe1 C28 2.050(2) ?
Fe1 C24 2.052(2) ?
Fe1 C29 2.050(2) ?
Fe1 C23 2.052(2) ?
Fe2 C16 2.032(3) ?
Fe2 C15 2.038(2) ?
Fe2 C17 2.040(3) ?
Fe2 C11 2.044(2) ?
Fe2 C12 2.043(2) ?
Fe2 C20 2.042(3) ?
Fe2 C14 2.045(2) ?
Fe2 C18 2.046(2) ?
Fe2 C19 2.047(2) ?
Fe2 C13 2.050(3) ?
O1 C1 1.293(3) ?
O2 C8 1.295(3) ?
N1 C3 1.318(3) ?
N1 C4 1.465(3) ?
N2 C6 1.323(3) ?
N2 C5 1.475(3) ?
C1 C2 1.375(3) ?
C1 C11 1.478(3) ?
C2 C3 1.410(3) ?
C2 H2A 0.9500 ?
C3 C9 1.509(3) ?
C4 C5 1.504(3) ?
C4 H4A 0.9900 ?
C4 H4B 0.9900 ?
C5 H5A 0.9900 ?
C5 H5B 0.9900 ?
C6 C7 1.408(3) ?
C6 C10 1.515(3) ?
C7 C8 1.379(3) ?
C7 H7A 0.9500 ?
C8 C21 1.474(3) ?
C9 H9A 0.9800 ?
C9 H9B 0.9800 ?
C9 H9C 0.9800 ?
C10 H10A 0.9800 ?
C10 H10B 0.9800 ?
C10 H10C 0.9800 ?
C11 C12 1.429(3) ?
C11 C15 1.432(3) ?
C12 C13 1.417(3) ?
C12 H12A 1.0000 ?
C13 C14 1.415(4) ?
C13 H13A 1.0000 ?
C14 C15 1.422(4) ?
C14 H14A 1.0000 ?
C15 H15A 1.0000 ?
C16 C17 1.407(4) ?
C16 C20 1.421(4) ?
C16 H16A 1.0000 ?
C17 C18 1.403(4) ?
C17 H17A 1.0000 ?
C18 C19 1.413(3) ?
C18 H18A 1.0000 ?
C19 C20 1.409(4) ?
C19 H19A 1.0000 ?
C20 H20A 1.0000 ?
C21 C25 1.430(3) ?
C21 C22 1.433(3) ?
C22 C23 1.416(3) ?
C22 H22A 1.0000 ?
C23 C24 1.419(4) ?
C23 H23A 1.0000 ?
C24 C25 1.416(3) ?
C24 H24A 1.0000 ?
C25 H25A 1.0000 ?
C26 C30 1.410(4) ?
C26 C27 1.421(4) ?
C26 H26A 1.0000 ?
C27 C28 1.419(4) ?
C27 H27A 1.0000 ?
C28 C29 1.410(3) ?
C28 H28A 1.0000 ?
C29 C30 1.403(4) ?
C29 H29A 1.0000 ?
C30 H30A 1.0000 ?
Cl1 C31 1.748(3) ?
Cl2 C31 1.766(3) ?
C31 H31A 0.9900 ?
C31 H31B 0.9900 ?
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
O2 Ni O1 C1 -177.83(19)
N1 Ni O1 C1 1.58(19)
N2 Ni O2 C8 -0.13(19)
O1 Ni O2 C8 -178.10(19)
N2 Ni N1 C3 178.41(19)
O1 Ni N1 C3 -3.60(19)
N2 Ni N1 C4 1.07(16)
O1 Ni N1 C4 179.07(15)
O2 Ni N2 C6 -0.13(19)
N1 Ni N2 C6 -179.61(19)
O2 Ni N2 C5 -177.92(15)
N1 Ni N2 C5 2.60(16)
Ni O1 C1 C2 1.2(3)
Ni O1 C1 C11 -176.59(14)
O1 C1 C2 C3 -3.1(4)
C11 C1 C2 C3 174.7(2)
C4 N1 C3 C2 -179.8(2)
Ni N1 C3 C2 2.9(3)
C4 N1 C3 C9 -1.0(3)
Ni N1 C3 C9 -178.32(16)
C1 C2 C3 N1 0.9(4)
C1 C2 C3 C9 -177.9(2)
C3 N1 C4 C5 178.1(2)
Ni N1 C4 C5 -4.3(2)
C6 N2 C5 C4 176.6(2)
Ni N2 C5 C4 -5.5(2)
N1 C4 C5 N2 6.0(3)
C5 N2 C6 C7 178.4(2)
Ni N2 C6 C7 0.7(3)
C5 N2 C6 C10 -2.4(3)
Ni N2 C6 C10 179.83(16)
N2 C6 C7 C8 -1.0(4)
C10 C6 C7 C8 179.8(2)
Ni O2 C8 C7 -0.2(3)
Ni O2 C8 C21 178.16(14)
C6 C7 C8 O2 0.7(4)
C6 C7 C8 C21 -177.5(2)
O1 C1 C11 C12 -11.6(3)
C2 C1 C11 C12 170.5(2)
O1 C1 C11 C15 166.9(2)
C2 C1 C11 C15 -11.1(4)
O1 C1 C11 Fe2 -101.6(2)
C2 C1 C11 Fe2 80.4(3)
C16 Fe2 C11 C12 -158.17(16)
C15 Fe2 C11 C12 118.9(2)
C17 Fe2 C11 C12 -116.10(16)
C20 Fe2 C11 C12 168.4(3)
C14 Fe2 C11 C12 80.96(15)
C18 Fe2 C11 C12 -75.07(17)
C19 Fe2 C11 C12 -43.1(3)
C13 Fe2 C11 C12 37.38(14)
C16 Fe2 C11 C15 82.90(18)
C17 Fe2 C11 C15 124.97(16)
C12 Fe2 C11 C15 -118.9(2)
C20 Fe2 C11 C15 49.5(3)
C14 Fe2 C11 C15 -37.97(15)
C18 Fe2 C11 C15 166.00(16)
C19 Fe2 C11 C15 -162.1(3)
C13 Fe2 C11 C15 -81.55(16)
C16 Fe2 C11 C1 -39.0(2)
C15 Fe2 C11 C1 -121.9(3)
C17 Fe2 C11 C1 3.1(2)
C12 Fe2 C11 C1 119.2(3)
C20 Fe2 C11 C1 -72.4(3)
C14 Fe2 C11 C1 -159.9(2)
C18 Fe2 C11 C1 44.1(2)
C19 Fe2 C11 C1 76.0(4)
C13 Fe2 C11 C1 156.5(2)
C15 C11 C12 C13 -0.4(3)
C1 C11 C12 C13 178.3(2)
Fe2 C11 C12 C13 -59.48(17)
C15 C11 C12 Fe2 59.07(16)
C1 C11 C12 Fe2 -122.2(2)
C16 Fe2 C12 C13 170.5(3)
C15 Fe2 C12 C13 81.45(16)
C17 Fe2 C12 C13 -158.43(16)
C11 Fe2 C12 C13 119.5(2)
C20 Fe2 C12 C13 -46.7(4)
C14 Fe2 C12 C13 37.50(15)
C18 Fe2 C12 C13 -116.92(16)
C19 Fe2 C12 C13 -76.11(18)
C16 Fe2 C12 C11 51.0(3)
C15 Fe2 C12 C11 -38.08(14)
C17 Fe2 C12 C11 82.04(17)
C20 Fe2 C12 C11 -166.2(3)
C14 Fe2 C12 C11 -82.03(15)
C18 Fe2 C12 C11 123.54(14)
C19 Fe2 C12 C11 164.36(13)
C13 Fe2 C12 C11 -119.5(2)
C11 C12 C13 C14 0.1(3)
Fe2 C12 C13 C14 -59.14(17)
C11 C12 C13 Fe2 59.21(16)
C16 Fe2 C13 C12 -166.8(3)
C15 Fe2 C13 C12 -82.01(16)
C17 Fe2 C13 C12 48.1(3)
C11 Fe2 C13 C12 -37.74(14)
C20 Fe2 C13 C12 163.17(15)
C14 Fe2 C13 C12 -119.4(2)
C18 Fe2 C13 C12 80.41(17)
C19 Fe2 C13 C12 122.50(15)
C16 Fe2 C13 C14 -47.4(4)
C15 Fe2 C13 C14 37.38(15)
C17 Fe2 C13 C14 167.5(2)
C11 Fe2 C13 C14 81.65(16)
C12 Fe2 C13 C14 119.4(2)
C20 Fe2 C13 C14 -77.44(18)
C18 Fe2 C13 C14 -160.20(15)
C19 Fe2 C13 C14 -118.11(15)
C12 C13 C14 C15 0.3(3)
Fe2 C13 C14 C15 -58.77(18)
C12 C13 C14 Fe2 59.07(17)
C16 Fe2 C14 C15 -75.66(19)
C17 Fe2 C14 C15 -41.1(4)
C11 Fe2 C14 C15 38.26(15)
C12 Fe2 C14 C15 82.45(16)
C20 Fe2 C14 C15 -117.59(16)
C18 Fe2 C14 C15 164.7(2)
C19 Fe2 C14 C15 -160.19(15)
C13 Fe2 C14 C15 120.0(2)
C16 Fe2 C14 C13 164.31(16)
C15 Fe2 C14 C13 -120.0(2)
C17 Fe2 C14 C13 -161.1(4)
C11 Fe2 C14 C13 -81.76(15)
C12 Fe2 C14 C13 -37.58(14)
C20 Fe2 C14 C13 122.39(16)
C18 Fe2 C14 C13 44.7(3)
C19 Fe2 C14 C13 79.78(17)
C13 C14 C15 C11 -0.6(3)
Fe2 C14 C15 C11 -59.69(16)
C13 C14 C15 Fe2 59.14(18)
C12 C11 C15 C14 0.6(3)
C1 C11 C15 C14 -178.1(2)
Fe2 C11 C15 C14 59.81(17)
C12 C11 C15 Fe2 -59.22(16)
C1 C11 C15 Fe2 122.1(2)
C16 Fe2 C15 C14 124.85(18)
C17 Fe2 C15 C14 166.66(17)
C11 Fe2 C15 C14 -118.7(2)
C12 Fe2 C15 C14 -80.73(17)
C20 Fe2 C15 C14 81.67(19)
C18 Fe2 C15 C14 -159.1(3)
C19 Fe2 C15 C14 46.7(3)
C13 Fe2 C15 C14 -37.09(15)
C16 Fe2 C15 C11 -116.47(16)
C17 Fe2 C15 C11 -74.66(19)
C12 Fe2 C15 C11 37.95(14)
C20 Fe2 C15 C11 -159.66(15)
C14 Fe2 C15 C11 118.7(2)
C18 Fe2 C15 C11 -40.4(4)
C19 Fe2 C15 C11 165.3(2)
C13 Fe2 C15 C11 81.58(15)
C15 Fe2 C16 C17 123.62(17)
C11 Fe2 C16 C17 80.06(19)
C12 Fe2 C16 C17 43.5(3)
C20 Fe2 C16 C17 -119.0(2)
C14 Fe2 C16 C17 165.57(16)
C18 Fe2 C16 C17 -37.51(16)
C19 Fe2 C16 C17 -81.28(17)
C13 Fe2 C16 C17 -157.9(3)
C15 Fe2 C16 C20 -117.38(17)
C17 Fe2 C16 C20 119.0(2)
C11 Fe2 C16 C20 -160.94(15)
C12 Fe2 C16 C20 162.5(2)
C14 Fe2 C16 C20 -75.4(2)
C18 Fe2 C16 C20 81.49(17)
C19 Fe2 C16 C20 37.72(16)
C13 Fe2 C16 C20 -38.9(5)
C20 C16 C17 C18 -0.1(3)
Fe2 C16 C17 C18 59.76(19)
C20 C16 C17 Fe2 -59.89(19)
C15 Fe2 C17 C16 -76.5(2)
C11 Fe2 C17 C16 -118.16(17)
C12 Fe2 C17 C16 -161.03(16)
C20 Fe2 C17 C16 38.00(17)
C14 Fe2 C17 C16 -44.6(4)
C18 Fe2 C17 C16 119.1(2)
C19 Fe2 C17 C16 81.59(18)
C13 Fe2 C17 C16 164.9(2)
C16 Fe2 C17 C18 -119.1(2)
C15 Fe2 C17 C18 164.39(15)
C11 Fe2 C17 C18 122.74(16)
C12 Fe2 C17 C18 79.87(18)
C20 Fe2 C17 C18 -81.10(17)
C14 Fe2 C17 C18 -163.7(3)
C19 Fe2 C17 C18 -37.51(16)
C13 Fe2 C17 C18 45.8(3)
C16 C17 C18 C19 0.0(3)
Fe2 C17 C18 C19 59.37(18)
C16 C17 C18 Fe2 -59.34(19)
C16 Fe2 C18 C17 37.75(18)
C15 Fe2 C18 C17 -45.0(4)
C11 Fe2 C18 C17 -76.0(2)
C12 Fe2 C18 C17 -117.35(17)
C20 Fe2 C18 C17 82.00(19)
C14 Fe2 C18 C17 168.9(2)
C19 Fe2 C18 C17 119.5(2)
C13 Fe2 C18 C17 -159.30(17)
C16 Fe2 C18 C19 -81.74(18)
C15 Fe2 C18 C19 -164.5(3)
C17 Fe2 C18 C19 -119.5(2)
C11 Fe2 C18 C19 164.50(15)
C12 Fe2 C18 C19 123.16(16)
C20 Fe2 C18 C19 -37.50(16)
C14 Fe2 C18 C19 49.5(3)
C13 Fe2 C18 C19 81.21(18)
C17 C18 C19 C20 0.1(3)
Fe2 C18 C19 C20 59.37(18)
C17 C18 C19 Fe2 -59.29(18)
C16 Fe2 C19 C20 -38.20(18)
C15 Fe2 C19 C20 48.8(3)
C17 Fe2 C19 C20 -81.98(19)
C11 Fe2 C19 C20 -161.7(3)
C12 Fe2 C19 C20 165.65(16)
C14 Fe2 C19 C20 82.46(19)
C18 Fe2 C19 C20 -119.3(2)
C13 Fe2 C19 C20 124.36(17)
C16 Fe2 C19 C18 81.08(19)
C15 Fe2 C19 C18 168.1(3)
C17 Fe2 C19 C18 37.30(17)
C11 Fe2 C19 C18 -42.4(4)
C12 Fe2 C19 C18 -75.07(19)
C20 Fe2 C19 C18 119.3(2)
C14 Fe2 C19 C18 -158.26(17)
C13 Fe2 C19 C18 -116.36(17)
C18 C19 C20 C16 -0.2(3)
Fe2 C19 C20 C16 59.26(18)
C18 C19 C20 Fe2 -59.41(18)
C17 C16 C20 C19 0.2(3)
Fe2 C16 C20 C19 -59.79(18)
C17 C16 C20 Fe2 59.96(19)
C16 Fe2 C20 C19 118.7(2)
C15 Fe2 C20 C19 -159.28(15)
C17 Fe2 C20 C19 81.05(17)
C11 Fe2 C20 C19 164.6(2)
C12 Fe2 C20 C19 -39.1(4)
C14 Fe2 C20 C19 -116.29(16)
C18 Fe2 C20 C19 37.60(16)
C13 Fe2 C20 C19 -74.34(19)
C15 Fe2 C20 C16 82.0(2)
C17 Fe2 C20 C16 -37.65(18)
C11 Fe2 C20 C16 45.9(3)
C12 Fe2 C20 C16 -157.8(3)
C14 Fe2 C20 C16 125.02(18)
C18 Fe2 C20 C16 -81.10(19)
C19 Fe2 C20 C16 -118.7(2)
C13 Fe2 C20 C16 166.96(17)
O2 C8 C21 C25 15.5(3)
C7 C8 C21 C25 -166.1(2)
O2 C8 C21 C22 -162.9(2)
C7 C8 C21 C22 15.5(3)
O2 C8 C21 Fe1 105.9(2)
C7 C8 C21 Fe1 -75.7(3)
C26 Fe1 C21 C25 114.55(16)
C22 Fe1 C21 C25 -119.0(2)
C27 Fe1 C21 C25 157.26(16)
C30 Fe1 C21 C25 73.25(18)
C28 Fe1 C21 C25 -168.9(2)
C24 Fe1 C21 C25 -37.57(15)
C29 Fe1 C21 C25 41.5(4)
C23 Fe1 C21 C25 -81.24(15)
C26 Fe1 C21 C22 -126.40(16)
C27 Fe1 C21 C22 -83.70(17)
C30 Fe1 C21 C22 -167.71(15)
C25 Fe1 C21 C22 119.0(2)
C28 Fe1 C21 C22 -49.9(3)
C24 Fe1 C21 C22 81.47(15)
C29 Fe1 C21 C22 160.5(3)
C23 Fe1 C21 C22 37.80(14)
C26 Fe1 C21 C8 -4.9(2)
C22 Fe1 C21 C8 121.5(3)
C27 Fe1 C21 C8 37.8(2)
C30 Fe1 C21 C8 -46.2(2)
C25 Fe1 C21 C8 -119.5(3)
C28 Fe1 C21 C8 71.6(3)
C24 Fe1 C21 C8 -157.1(2)
C29 Fe1 C21 C8 -78.0(4)
C23 Fe1 C21 C8 159.3(2)
C25 C21 C22 C23 -0.9(3)
C8 C21 C22 C23 177.7(2)
Fe1 C21 C22 C23 -60.13(16)
C25 C21 C22 Fe1 59.20(16)
C8 C21 C22 Fe1 -122.2(2)
C26 Fe1 C22 C23 -167.58(16)
C27 Fe1 C22 C23 -125.52(16)
C30 Fe1 C22 C23 156.9(3)
C25 Fe1 C22 C23 80.83(15)
C21 Fe1 C22 C23 118.7(2)
C28 Fe1 C22 C23 -82.39(17)
C24 Fe1 C22 C23 37.25(14)
C29 Fe1 C22 C23 -47.0(3)
C26 Fe1 C22 C21 73.74(18)
C27 Fe1 C22 C21 115.79(15)
C30 Fe1 C22 C21 38.2(4)
C25 Fe1 C22 C21 -37.86(13)
C28 Fe1 C22 C21 158.92(14)
C24 Fe1 C22 C21 -81.44(15)
C29 Fe1 C22 C21 -165.7(2)
C23 Fe1 C22 C21 -118.7(2)
C21 C22 C23 C24 0.8(3)
Fe1 C22 C23 C24 -59.01(17)
C21 C22 C23 Fe1 59.85(16)
C26 Fe1 C23 C22 40.6(4)
C27 Fe1 C23 C22 75.16(18)
C30 Fe1 C23 C22 -165.5(2)
C25 Fe1 C23 C22 -82.47(15)
C21 Fe1 C23 C22 -38.30(14)
C28 Fe1 C23 C22 116.63(15)
C24 Fe1 C23 C22 -119.9(2)
C29 Fe1 C23 C22 159.29(14)
C26 Fe1 C23 C24 160.4(4)
C22 Fe1 C23 C24 119.9(2)
C27 Fe1 C23 C24 -164.98(15)
C30 Fe1 C23 C24 -45.6(3)
C25 Fe1 C23 C24 37.40(14)
C21 Fe1 C23 C24 81.56(15)
C28 Fe1 C23 C24 -123.51(15)
C29 Fe1 C23 C24 -80.84(16)
C22 C23 C24 C25 -0.4(3)
Fe1 C23 C24 C25 -59.14(17)
C22 C23 C24 Fe1 58.72(17)
C26 Fe1 C24 C25 -48.9(3)
C22 Fe1 C24 C25 82.31(16)
C27 Fe1 C24 C25 166.8(3)
C30 Fe1 C24 C25 -81.49(18)
C21 Fe1 C24 C25 37.98(15)
C28 Fe1 C24 C25 -163.82(15)
C29 Fe1 C24 C25 -123.45(16)
C23 Fe1 C24 C25 119.6(2)
C26 Fe1 C24 C23 -168.5(2)
C22 Fe1 C24 C23 -37.30(14)
C27 Fe1 C24 C23 47.2(4)
C30 Fe1 C24 C23 158.90(14)
C25 Fe1 C24 C23 -119.6(2)
C21 Fe1 C24 C23 -81.63(15)
C28 Fe1 C24 C23 76.57(18)
C29 Fe1 C24 C23 116.94(15)
C23 C24 C25 C21 -0.2(3)
Fe1 C24 C25 C21 -59.42(16)
C23 C24 C25 Fe1 59.25(17)
C22 C21 C25 C24 0.7(3)
C8 C21 C25 C24 -178.0(2)
Fe1 C21 C25 C24 59.65(17)
C22 C21 C25 Fe1 -58.98(15)
C8 C21 C25 Fe1 122.4(2)
C26 Fe1 C25 C24 157.32(17)
C22 Fe1 C25 C24 -81.08(17)
C27 Fe1 C25 C24 -171.2(2)
C30 Fe1 C25 C24 115.44(17)
C21 Fe1 C25 C24 -119.1(2)
C28 Fe1 C25 C24 46.6(4)
C29 Fe1 C25 C24 75.33(19)
C23 Fe1 C25 C24 -37.41(16)
C26 Fe1 C25 C21 -83.59(17)
C22 Fe1 C25 C21 38.01(14)
C27 Fe1 C25 C21 -52.1(3)
C30 Fe1 C25 C21 -125.47(15)
C28 Fe1 C25 C21 165.7(3)
C24 Fe1 C25 C21 119.1(2)
C29 Fe1 C25 C21 -165.58(14)
C23 Fe1 C25 C21 81.68(15)
C22 Fe1 C26 C30 -165.41(15)
C27 Fe1 C26 C30 118.8(2)
C25 Fe1 C26 C30 -80.76(18)
C21 Fe1 C26 C30 -123.90(16)
C28 Fe1 C26 C30 80.96(17)
C24 Fe1 C26 C30 -46.6(3)
C29 Fe1 C26 C30 37.42(15)
C23 Fe1 C26 C30 162.6(3)
C22 Fe1 C26 C27 75.75(19)
C30 Fe1 C26 C27 -118.8(2)
C25 Fe1 C26 C27 160.39(15)
C21 Fe1 C26 C27 117.26(16)
C28 Fe1 C26 C27 -37.89(15)
C24 Fe1 C26 C27 -165.4(2)
C29 Fe1 C26 C27 -81.42(16)
C23 Fe1 C26 C27 43.8(5)
C30 C26 C27 C28 -0.2(3)
Fe1 C26 C27 C28 59.73(18)
C30 C26 C27 Fe1 -59.96(18)
C26 Fe1 C27 C28 -118.8(2)
C22 Fe1 C27 C28 116.19(16)
C30 Fe1 C27 C28 -81.01(17)
C25 Fe1 C27 C28 -163.0(2)
C21 Fe1 C27 C28 159.91(14)
C24 Fe1 C27 C28 37.8(5)
C29 Fe1 C27 C28 -37.62(15)
C23 Fe1 C27 C28 74.52(19)
C22 Fe1 C27 C26 -125.06(16)
C30 Fe1 C27 C26 37.74(16)
C25 Fe1 C27 C26 -44.2(3)
C21 Fe1 C27 C26 -81.33(18)
C28 Fe1 C27 C26 118.8(2)
C24 Fe1 C27 C26 156.5(4)
C29 Fe1 C27 C26 81.14(17)
C23 Fe1 C27 C26 -166.72(16)
C26 C27 C28 C29 0.3(3)
Fe1 C27 C28 C29 59.68(17)
C26 C27 C28 Fe1 -59.36(18)
C26 Fe1 C28 C29 -80.86(17)
C22 Fe1 C28 C29 158.01(15)
C27 Fe1 C28 C29 -118.9(2)
C30 Fe1 C28 C29 -37.10(16)
C25 Fe1 C28 C29 37.9(4)
C21 Fe1 C28 C29 -166.0(2)
C24 Fe1 C28 C29 73.34(19)
C23 Fe1 C28 C29 115.15(16)
C26 Fe1 C28 C27 38.04(17)
C22 Fe1 C28 C27 -83.09(19)
C30 Fe1 C28 C27 81.80(18)
C25 Fe1 C28 C27 156.8(3)
C21 Fe1 C28 C27 -47.1(3)
C24 Fe1 C28 C27 -167.76(17)
C29 Fe1 C28 C27 118.9(2)
C23 Fe1 C28 C27 -125.94(17)
C27 C28 C29 C30 -0.3(3)
Fe1 C28 C29 C30 59.15(17)
C27 C28 C29 Fe1 -59.43(17)
C26 Fe1 C29 C30 -37.73(17)
C22 Fe1 C29 C30 -169.9(2)
C27 Fe1 C29 C30 -81.90(18)
C25 Fe1 C29 C30 73.58(19)
C21 Fe1 C29 C30 41.8(4)
C28 Fe1 C29 C30 -119.8(2)
C24 Fe1 C29 C30 114.64(17)
C23 Fe1 C29 C30 156.75(16)
C26 Fe1 C29 C28 82.11(18)
C22 Fe1 C29 C28 -50.0(3)
C27 Fe1 C29 C28 37.94(17)
C30 Fe1 C29 C28 119.8(2)
C25 Fe1 C29 C28 -166.59(15)
C21 Fe1 C29 C28 161.7(3)
C24 Fe1 C29 C28 -125.53(16)
C23 Fe1 C29 C28 -83.41(18)
C28 C29 C30 C26 0.1(3)
Fe1 C29 C30 C26 59.39(18)
C28 C29 C30 Fe1 -59.25(17)
C27 C26 C30 C29 0.1(3)
Fe1 C26 C30 C29 -59.81(18)
C27 C26 C30 Fe1 59.87(18)
C26 Fe1 C30 C29 119.2(2)
C22 Fe1 C30 C29 164.8(3)
C27 Fe1 C30 C29 81.14(17)
C25 Fe1 C30 C29 -124.51(15)
C21 Fe1 C30 C29 -165.32(14)
C28 Fe1 C30 C29 37.22(15)
C24 Fe1 C30 C29 -82.53(17)
C23 Fe1 C30 C29 -50.5(3)
C22 Fe1 C30 C26 45.7(4)
C27 Fe1 C30 C26 -38.02(17)
C25 Fe1 C30 C26 116.33(17)
C21 Fe1 C30 C26 75.51(19)
C28 Fe1 C30 C26 -81.95(18)
C24 Fe1 C30 C26 158.31(16)
C29 Fe1 C30 C26 -119.2(2)
C23 Fe1 C30 C26 -169.7(2)
