#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:23:41 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180296 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/10/7151048.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_7151048
loop_
_publ_author_name
'Schmittel, Michael'
'Kishore, Ravuri S. K.'
'Bats, Jan W.'
_publ_section_title
;
 Synthesis of supramolecular fullerene-porphyrin-Cu(phen)(2)-ferrocene
 architectures. A heteroleptic approach towards tetrads.
;
_journal_issue                   1
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              78
_journal_page_last               86
_journal_paper_doi               10.1039/b614111k
_journal_volume                  5
_journal_year                    2007
_chemical_formula_moiety         'C36 H24 Fe2 N2, C H Cl3'
_chemical_formula_sum            'C37 H25 Cl3 Fe2 N2'
_chemical_formula_weight         715.64
_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                 111.923(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.770(3)
_cell_length_b                   7.5283(11)
_cell_length_c                   19.570(3)
_cell_measurement_reflns_used    188
_cell_measurement_temperature    158(2)
_cell_measurement_theta_max      23
_cell_measurement_theta_min      3
_cell_volume                     3112.1(8)
_computing_cell_refinement       'SMART (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      158(2)
_diffrn_measured_fraction_theta_full 0.914
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measurement_device_type  SIEMENS_SMART_CCD
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0630
_diffrn_reflns_av_sigmaI/netI    0.0590
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            49615
_diffrn_reflns_theta_full        30.92
_diffrn_reflns_theta_max         30.92
_diffrn_reflns_theta_min         2.09
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  1200
_diffrn_standards_number         489
_exptl_absorpt_coefficient_mu    1.220
_exptl_absorpt_correction_T_max  0.952
_exptl_absorpt_correction_T_min  0.804
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   ' SADABS (Sheldrick, 2000)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blade
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.067
_refine_diff_density_min         -1.120
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         9002
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0947
_refine_ls_R_factor_gt           0.0517
_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)+(0.07P)²+2.9P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1221
_refine_ls_wR_factor_ref         0.1434
_reflns_number_gt                6021
_reflns_number_total             9002
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b614111k.txt
_cod_data_source_block           compound-5
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7151048
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.067135(17) 0.97097(5) 0.15813(2) 0.01533(10) Uani 1 1 d . . .
Fe2 Fe 0.812806(18) 0.00661(5) 0.52872(2) 0.01811(11) Uani 1 1 d . . .
Cl1 Cl 0.31985(6) 0.04904(19) 0.15972(6) 0.0671(3) Uani 1 1 d . . .
Cl2 Cl 0.33469(7) -0.1696(2) 0.28254(8) 0.0859(5) Uani 1 1 d . . .
Cl3 Cl 0.43898(7) -0.1294(3) 0.23203(9) 0.1025(6) Uani 1 1 d . . .
N1 N 0.34218(11) 0.3226(3) 0.31486(14) 0.0251(5) Uani 1 1 d . . .
N2 N 0.46313(11) 0.1922(3) 0.37869(14) 0.0249(5) Uani 1 1 d . . .
C1 C 0.37357(13) 0.3472(3) 0.38805(16) 0.0201(6) Uani 1 1 d . . .
C2 C 0.28556(14) 0.3941(4) 0.28412(17) 0.0261(6) Uani 1 1 d . . .
H2A H 0.2629 0.3729 0.2331 0.031 Uiso 1 1 calc R . .
C3 C 0.25606(13) 0.5004(3) 0.32189(17) 0.0222(6) Uani 1 1 d . . .
C4 C 0.28771(13) 0.5214(4) 0.39694(17) 0.0227(6) Uani 1 1 d . . .
H4A H 0.2692 0.5894 0.4246 0.027 Uiso 1 1 calc R . .
C5 C 0.34717(13) 0.4423(4) 0.43231(16) 0.0211(6) Uani 1 1 d . . .
C6 C 0.38135(14) 0.4547(4) 0.51011(16) 0.0235(6) Uani 1 1 d . . .
H6A H 0.3628 0.5158 0.5395 0.028 Uiso 1 1 calc R . .
C7 C 0.43913(14) 0.3818(4) 0.54266(17) 0.0240(6) Uani 1 1 d . . .
H7A H 0.4601 0.3888 0.5946 0.029 Uiso 1 1 calc R . .
C8 C 0.46942(13) 0.2934(4) 0.49937(16) 0.0220(6) Uani 1 1 d . . .
C9 C 0.53186(13) 0.2273(4) 0.53074(17) 0.0237(6) Uani 1 1 d . . .
H9A H 0.5551 0.2372 0.5822 0.028 Uiso 1 1 calc R . .
C10 C 0.55875(13) 0.1484(4) 0.48600(17) 0.0238(6) Uani 1 1 d . . .
C11 C 0.52132(14) 0.1331(4) 0.41011(18) 0.0267(6) Uani 1 1 d . . .
H11A H 0.5397 0.0759 0.3796 0.032 Uiso 1 1 calc R . .
C12 C 0.43713(13) 0.2749(4) 0.42270(16) 0.0210(6) Uani 1 1 d . . .
C13 C 0.19569(14) 0.5826(4) 0.28321(16) 0.0232(6) Uani 1 1 d . . .
C14 C 0.14577(13) 0.6541(4) 0.25094(16) 0.0211(6) Uani 1 1 d . . .
C15 C 0.08580(13) 0.7375(3) 0.21631(15) 0.0189(5) Uani 1 1 d . . .
C16 C 0.05810(13) 0.8654(4) 0.25013(16) 0.0211(6) Uani 1 1 d . . .
H16A H 0.0769 0.9100 0.2989 0.025 Uiso 1 1 calc R . .
C17 C -0.00216(13) 0.9128(4) 0.19778(17) 0.0232(6) Uani 1 1 d . . .
H17A H -0.0309 0.9945 0.2056 0.028 Uiso 1 1 calc R . .
C18 C -0.01228(13) 0.8175(4) 0.13168(16) 0.0220(6) Uani 1 1 d . . .
H18A H -0.0489 0.8247 0.0877 0.026 Uiso 1 1 calc R . .
C19 C 0.04174(13) 0.7095(3) 0.14244(15) 0.0197(5) Uani 1 1 d . . .
H19A H 0.0476 0.6326 0.1070 0.024 Uiso 1 1 calc R . .
C20 C 0.14900(14) 1.0541(4) 0.14763(18) 0.0279(7) Uani 1 1 d . . .
H20A H 0.1879 0.9909 0.1638 0.034 Uiso 1 1 calc R . .
C21 C 0.13020(15) 1.1787(4) 0.18941(17) 0.0281(7) Uani 1 1 d . . .
H21A H 0.1546 1.2147 0.2384 0.034 Uiso 1 1 calc R . .
C22 C 0.06881(14) 1.2411(4) 0.14599(16) 0.0240(6) Uani 1 1 d . . .
H22A H 0.0447 1.3250 0.1608 0.029 Uiso 1 1 calc R . .
C23 C 0.04964(14) 1.1556(4) 0.07608(16) 0.0239(6) Uani 1 1 d . . .
H23A H 0.0106 1.1727 0.0360 0.029 Uiso 1 1 calc R . .
C24 C 0.09939(14) 1.0397(4) 0.07704(17) 0.0245(6) Uani 1 1 d . . .
H24A H 0.0995 0.9660 0.0377 0.029 Uiso 1 1 calc R . .
C25 C 0.62220(14) 0.0815(4) 0.51173(17) 0.0261(6) Uani 1 1 d . . .
C26 C 0.67421(14) 0.0205(4) 0.52873(17) 0.0237(6) Uani 1 1 d . . .
C27 C 0.73299(13) -0.0697(4) 0.54689(16) 0.0208(6) Uani 1 1 d . . .
C28 C 0.78666(13) -0.0634(4) 0.61444(16) 0.0214(6) Uani 1 1 d . . .
H28A H 0.7907 0.0088 0.6558 0.026 Uiso 1 1 calc R . .
C29 C 0.83296(14) -0.1833(4) 0.60931(17) 0.0238(6) Uani 1 1 d . . .
H29A H 0.8732 -0.2059 0.6467 0.029 Uiso 1 1 calc R . .
C30 C 0.80873(14) -0.2632(4) 0.53867(18) 0.0282(7) Uani 1 1 d . . .
H30A H 0.8298 -0.3497 0.5207 0.034 Uiso 1 1 calc R . .
C31 C 0.74779(14) -0.1921(4) 0.49935(17) 0.0260(6) Uani 1 1 d . . .
H31A H 0.7213 -0.2204 0.4501 0.031 Uiso 1 1 calc R . .
C32 C 0.79938(15) 0.2563(4) 0.48357(17) 0.0272(7) Uani 1 1 d . . .
H32A H 0.7634 0.3301 0.4747 0.033 Uiso 1 1 calc R . .
C33 C 0.85385(15) 0.2523(4) 0.54858(17) 0.0284(7) Uani 1 1 d . . .
H33A H 0.8609 0.3227 0.5912 0.034 Uiso 1 1 calc R . .
C34 C 0.89609(15) 0.1260(4) 0.5396(2) 0.0360(8) Uani 1 1 d . . .
H34A H 0.9366 0.0966 0.5750 0.043 Uiso 1 1 calc R . .
C35 C 0.86745(19) 0.0501(4) 0.4682(2) 0.0414(9) Uani 1 1 d . . .
H35A H 0.8853 -0.0388 0.4474 0.050 Uiso 1 1 calc R . .
C36 C 0.80739(18) 0.1315(4) 0.43371(18) 0.0348(8) Uani 1 1 d . . .
H36A H 0.7778 0.1066 0.3856 0.042 Uiso 1 1 calc R . .
C37 C 0.37460(18) -0.0275(5) 0.2442(2) 0.0388(8) Uani 1 1 d . . .
H37A H 0.3905 0.0767 0.2778 0.047 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 0.0033 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'
Fe Fe 0.3463 0.8444 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C19 Fe1 C18 40.77(11) . . ?
C19 Fe1 C23 125.11(12) . . ?
C18 Fe1 C23 106.89(12) . . ?
C19 Fe1 C16 69.03(11) . . ?
C18 Fe1 C16 68.48(12) . . ?
C23 Fe1 C16 154.07(11) . . ?
C19 Fe1 C20 119.79(12) . . ?
C18 Fe1 C20 154.17(13) . . ?
C23 Fe1 C20 68.38(12) . . ?
C16 Fe1 C20 126.93(12) . . ?
C19 Fe1 C24 106.88(12) . . ?
C18 Fe1 C24 119.08(12) . . ?
C23 Fe1 C24 40.70(12) . . ?
C16 Fe1 C24 164.17(12) . . ?
C20 Fe1 C24 40.71(13) . . ?
C19 Fe1 C17 68.66(11) . . ?
C18 Fe1 C17 40.64(12) . . ?
C23 Fe1 C17 119.36(12) . . ?
C16 Fe1 C17 40.50(11) . . ?
C20 Fe1 C17 164.11(13) . . ?
C24 Fe1 C17 153.76(13) . . ?
C19 Fe1 C22 162.84(12) . . ?
C18 Fe1 C22 125.79(12) . . ?
C23 Fe1 C22 40.72(11) . . ?
C16 Fe1 C22 119.97(11) . . ?
C20 Fe1 C22 68.16(12) . . ?
C24 Fe1 C22 68.40(12) . . ?
C17 Fe1 C22 107.83(12) . . ?
C19 Fe1 C15 41.03(11) . . ?
C18 Fe1 C15 68.67(11) . . ?
C23 Fe1 C15 163.07(12) . . ?
C16 Fe1 C15 41.15(11) . . ?
C20 Fe1 C15 108.06(11) . . ?
C24 Fe1 C15 125.93(11) . . ?
C17 Fe1 C15 68.65(11) . . ?
C22 Fe1 C15 154.95(12) . . ?
C19 Fe1 C21 154.84(12) . . ?
C18 Fe1 C21 163.63(12) . . ?
C23 Fe1 C21 68.09(12) . . ?
C16 Fe1 C21 108.78(12) . . ?
C20 Fe1 C21 40.23(13) . . ?
C24 Fe1 C21 68.02(12) . . ?
C17 Fe1 C21 126.93(13) . . ?
C22 Fe1 C21 40.40(12) . . ?
C15 Fe1 C21 120.66(12) . . ?
C31 Fe2 C34 155.02(14) . . ?
C31 Fe2 C35 119.48(14) . . ?
C34 Fe2 C35 40.85(15) . . ?
C31 Fe2 C33 162.55(13) . . ?
C34 Fe2 C33 40.43(13) . . ?
C35 Fe2 C33 68.30(14) . . ?
C31 Fe2 C36 106.92(13) . . ?
C34 Fe2 C36 68.28(15) . . ?
C35 Fe2 C36 40.63(15) . . ?
C33 Fe2 C36 67.97(13) . . ?
C31 Fe2 C30 40.66(12) . . ?
C34 Fe2 C30 120.11(13) . . ?
C35 Fe2 C30 105.90(13) . . ?
C33 Fe2 C30 156.13(13) . . ?
C36 Fe2 C30 123.59(13) . . ?
C31 Fe2 C28 68.79(12) . . ?
C34 Fe2 C28 124.90(14) . . ?
C35 Fe2 C28 160.80(15) . . ?
C33 Fe2 C28 109.22(12) . . ?
C36 Fe2 C28 157.77(13) . . ?
C30 Fe2 C28 68.23(12) . . ?
C31 Fe2 C29 68.54(12) . . ?
C34 Fe2 C29 107.16(13) . . ?
C35 Fe2 C29 123.31(13) . . ?
C33 Fe2 C29 121.99(13) . . ?
C36 Fe2 C29 160.07(13) . . ?
C30 Fe2 C29 40.49(12) . . ?
C28 Fe2 C29 40.54(11) . . ?
C31 Fe2 C32 125.28(13) . . ?
C34 Fe2 C32 67.91(13) . . ?
C35 Fe2 C32 68.14(13) . . ?
C33 Fe2 C32 40.20(12) . . ?
C36 Fe2 C32 40.40(12) . . ?
C30 Fe2 C32 161.13(13) . . ?
C28 Fe2 C32 123.14(12) . . ?
C29 Fe2 C32 157.71(13) . . ?
C31 Fe2 C27 41.10(11) . . ?
C34 Fe2 C27 162.24(14) . . ?
C35 Fe2 C27 156.07(15) . . ?
C33 Fe2 C27 126.17(12) . . ?
C36 Fe2 C27 121.84(13) . . ?
C30 Fe2 C27 68.42(11) . . ?
C28 Fe2 C27 40.67(11) . . ?
C29 Fe2 C27 68.35(11) . . ?
C32 Fe2 C27 109.32(12) . . ?
C2 N1 C1 117.9(3) . . ?
C11 N2 C12 117.3(3) . . ?
N1 C1 C5 122.6(3) . . ?
N1 C1 C12 118.8(2) . . ?
C5 C1 C12 118.6(3) . . ?
N1 C2 C3 124.5(3) . . ?
C4 C3 C2 117.3(3) . . ?
C4 C3 C13 121.8(3) . . ?
C2 C3 C13 121.0(3) . . ?
C3 C4 C5 120.0(3) . . ?
C4 C5 C1 117.6(3) . . ?
C4 C5 C6 122.6(3) . . ?
C1 C5 C6 119.7(3) . . ?
C7 C6 C5 121.6(3) . . ?
C6 C7 C8 120.6(3) . . ?
C12 C8 C9 117.9(3) . . ?
C12 C8 C7 119.9(3) . . ?
C9 C8 C7 122.2(3) . . ?
C10 C9 C8 119.4(3) . . ?
C9 C10 C11 117.8(3) . . ?
C9 C10 C25 123.9(3) . . ?
C11 C10 C25 118.3(3) . . ?
N2 C11 C10 124.9(3) . . ?
N2 C12 C8 122.7(3) . . ?
N2 C12 C1 117.8(3) . . ?
C8 C12 C1 119.5(3) . . ?
C14 C13 C3 178.9(3) . . ?
C13 C14 C15 176.8(3) . . ?
C14 C15 C19 126.9(3) . . ?
C14 C15 C16 125.6(3) . . ?
C19 C15 C16 107.4(2) . . ?
C14 C15 Fe1 127.24(19) . . ?
C19 C15 Fe1 69.16(15) . . ?
C16 C15 Fe1 69.30(15) . . ?
C17 C16 C15 107.9(3) . . ?
C17 C16 Fe1 69.79(16) . . ?
C15 C16 Fe1 69.55(15) . . ?
C16 C17 C18 108.3(2) . . ?
C16 C17 Fe1 69.70(16) . . ?
C18 C17 Fe1 69.46(16) . . ?
C17 C18 C19 108.4(2) . . ?
C17 C18 Fe1 69.90(16) . . ?
C19 C18 Fe1 69.59(15) . . ?
C18 C19 C15 107.8(2) . . ?
C18 C19 Fe1 69.64(15) . . ?
C15 C19 Fe1 69.81(15) . . ?
C21 C20 C24 108.1(3) . . ?
C21 C20 Fe1 70.18(17) . . ?
C24 C20 Fe1 69.65(16) . . ?
C20 C21 C22 108.5(3) . . ?
C20 C21 Fe1 69.59(17) . . ?
C22 C21 Fe1 69.56(17) . . ?
C21 C22 C23 107.8(3) . . ?
C21 C22 Fe1 70.03(16) . . ?
C23 C22 Fe1 69.54(16) . . ?
C24 C23 C22 107.9(3) . . ?
C24 C23 Fe1 69.70(16) . . ?
C22 C23 Fe1 69.74(16) . . ?
C23 C24 C20 107.7(3) . . ?
C23 C24 Fe1 69.60(16) . . ?
C20 C24 Fe1 69.63(16) . . ?
C26 C25 C10 175.7(3) . . ?
C25 C26 C27 174.0(3) . . ?
C26 C27 C28 128.0(3) . . ?
C26 C27 C31 124.8(3) . . ?
C28 C27 C31 107.1(2) . . ?
C26 C27 Fe2 129.2(2) . . ?
C28 C27 Fe2 69.21(15) . . ?
C31 C27 Fe2 68.37(16) . . ?
C29 C28 C27 108.3(3) . . ?
C29 C28 Fe2 69.80(16) . . ?
C27 C28 Fe2 70.12(16) . . ?
C30 C29 C28 108.1(3) . . ?
C30 C29 Fe2 69.62(17) . . ?
C28 C29 Fe2 69.65(16) . . ?
C31 C30 C29 108.4(3) . . ?
C31 C30 Fe2 69.10(17) . . ?
C29 C30 Fe2 69.90(16) . . ?
C30 C31 C27 108.0(3) . . ?
C30 C31 Fe2 70.24(17) . . ?
C27 C31 Fe2 70.53(16) . . ?
C33 C32 C36 108.2(3) . . ?
C33 C32 Fe2 69.61(17) . . ?
C36 C32 Fe2 69.61(17) . . ?
C32 C33 C34 108.3(3) . . ?
C32 C33 Fe2 70.19(17) . . ?
C34 C33 Fe2 69.53(17) . . ?
C33 C34 C35 108.0(3) . . ?
C33 C34 Fe2 70.04(17) . . ?
C35 C34 Fe2 69.69(18) . . ?
C36 C35 C34 107.5(3) . . ?
C36 C35 Fe2 69.91(18) . . ?
C34 C35 Fe2 69.45(18) . . ?
C32 C36 C35 108.0(3) . . ?
C32 C36 Fe2 69.99(17) . . ?
C35 C36 Fe2 69.46(19) . . ?
Cl2 C37 Cl3 112.8(2) . . ?
Cl2 C37 Cl1 107.8(2) . . ?
Cl3 C37 Cl1 110.6(2) . . ?
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 C19 2.042(3) . ?
Fe1 C18 2.043(3) . ?
Fe1 C23 2.047(3) . ?
Fe1 C16 2.048(3) . ?
Fe1 C20 2.048(3) . ?
Fe1 C24 2.048(3) . ?
Fe1 C17 2.049(3) . ?
Fe1 C22 2.050(3) . ?
Fe1 C15 2.051(3) . ?
Fe1 C21 2.056(3) . ?
Fe2 C31 2.031(3) . ?
Fe2 C34 2.037(3) . ?
Fe2 C35 2.040(3) . ?
Fe2 C33 2.043(3) . ?
Fe2 C36 2.046(3) . ?
Fe2 C30 2.046(3) . ?
Fe2 C28 2.048(3) . ?
Fe2 C29 2.050(3) . ?
Fe2 C32 2.051(3) . ?
Fe2 C27 2.060(3) . ?
Cl1 C37 1.755(4) . ?
Cl2 C37 1.744(4) . ?
Cl3 C37 1.748(4) . ?
N1 C2 1.317(4) . ?
N1 C1 1.354(4) . ?
N2 C11 1.313(4) . ?
N2 C12 1.364(4) . ?
C1 C5 1.419(4) . ?
C1 C12 1.455(4) . ?
C2 C3 1.417(4) . ?
C3 C4 1.383(4) . ?
C3 C13 1.438(4) . ?
C4 C5 1.402(4) . ?
C5 C6 1.431(4) . ?
C6 C7 1.346(4) . ?
C7 C8 1.440(4) . ?
C8 C12 1.410(4) . ?
C8 C9 1.412(4) . ?
C9 C10 1.376(4) . ?
C10 C11 1.414(4) . ?
C10 C25 1.432(4) . ?
C13 C14 1.202(4) . ?
C14 C15 1.424(4) . ?
C15 C19 1.434(4) . ?
C15 C16 1.440(4) . ?
C16 C17 1.418(4) . ?
C17 C18 1.421(4) . ?
C18 C19 1.423(4) . ?
C20 C21 1.412(4) . ?
C20 C24 1.425(4) . ?
C21 C22 1.418(4) . ?
C22 C23 1.425(4) . ?
C23 C24 1.424(4) . ?
C25 C26 1.196(4) . ?
C26 C27 1.423(4) . ?
C27 C28 1.427(4) . ?
C27 C31 1.436(4) . ?
C28 C29 1.420(4) . ?
C29 C30 1.417(4) . ?
C30 C31 1.417(4) . ?
C32 C33 1.407(4) . ?
C32 C36 1.415(4) . ?
C33 C34 1.410(5) . ?
C34 C35 1.423(5) . ?
C35 C36 1.418(5) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C37 H37A N1 . . 1_555 1.00 2.40 3.188(5) 135 yes
C37 H37A N2 . . 1_555 1.00 2.23 3.125(5) 149 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 N1 C1 C5 1.5(4) . . . . ?
C2 N1 C1 C12 -177.8(3) . . . . ?
C1 N1 C2 C3 2.3(4) . . . . ?
N1 C2 C3 C4 -3.9(4) . . . . ?
N1 C2 C3 C13 176.1(3) . . . . ?
C2 C3 C4 C5 1.4(4) . . . . ?
C13 C3 C4 C5 -178.5(3) . . . . ?
C3 C4 C5 C1 2.0(4) . . . . ?
C3 C4 C5 C6 -178.0(3) . . . . ?
N1 C1 C5 C4 -3.7(4) . . . . ?
C12 C1 C5 C4 175.6(2) . . . . ?
N1 C1 C5 C6 176.4(3) . . . . ?
C12 C1 C5 C6 -4.3(4) . . . . ?
C4 C5 C6 C7 -178.2(3) . . . . ?
C1 C5 C6 C7 1.8(4) . . . . ?
C5 C6 C7 C8 2.0(4) . . . . ?
C6 C7 C8 C12 -3.2(4) . . . . ?
C6 C7 C8 C9 175.1(3) . . . . ?
C12 C8 C9 C10 0.1(4) . . . . ?
C7 C8 C9 C10 -178.2(3) . . . . ?
C8 C9 C10 C11 -1.7(4) . . . . ?
C8 C9 C10 C25 178.2(3) . . . . ?
C12 N2 C11 C10 0.3(4) . . . . ?
C9 C10 C11 N2 1.6(4) . . . . ?
C25 C10 C11 N2 -178.3(3) . . . . ?
C11 N2 C12 C8 -2.0(4) . . . . ?
C11 N2 C12 C1 177.6(3) . . . . ?
C9 C8 C12 N2 1.8(4) . . . . ?
C7 C8 C12 N2 -179.8(3) . . . . ?
C9 C8 C12 C1 -177.8(2) . . . . ?
C7 C8 C12 C1 0.6(4) . . . . ?
N1 C1 C12 N2 2.8(4) . . . . ?
C5 C1 C12 N2 -176.5(2) . . . . ?
N1 C1 C12 C8 -177.5(2) . . . . ?
C5 C1 C12 C8 3.1(4) . . . . ?
C19 Fe1 C15 C14 121.2(3) . . . . ?
C18 Fe1 C15 C14 159.0(3) . . . . ?
C23 Fe1 C15 C14 81.3(5) . . . . ?
C16 Fe1 C15 C14 -119.7(3) . . . . ?
C20 Fe1 C15 C14 6.3(3) . . . . ?
C24 Fe1 C15 C14 47.8(3) . . . . ?
C17 Fe1 C15 C14 -157.2(3) . . . . ?
C22 Fe1 C15 C14 -70.6(4) . . . . ?
C21 Fe1 C15 C14 -36.0(3) . . . . ?
C18 Fe1 C15 C19 37.84(16) . . . . ?
C23 Fe1 C15 C19 -39.9(4) . . . . ?
C16 Fe1 C15 C19 119.1(2) . . . . ?
C20 Fe1 C15 C19 -114.91(18) . . . . ?
C24 Fe1 C15 C19 -73.4(2) . . . . ?
C17 Fe1 C15 C19 81.61(17) . . . . ?
C22 Fe1 C15 C19 168.2(3) . . . . ?
C21 Fe1 C15 C19 -157.17(17) . . . . ?
C19 Fe1 C15 C16 -119.1(2) . . . . ?
C18 Fe1 C15 C16 -81.28(18) . . . . ?
C23 Fe1 C15 C16 -159.1(4) . . . . ?
C20 Fe1 C15 C16 125.97(18) . . . . ?
C24 Fe1 C15 C16 167.53(17) . . . . ?
C17 Fe1 C15 C16 -37.51(17) . . . . ?
C22 Fe1 C15 C16 49.1(3) . . . . ?
C21 Fe1 C15 C16 83.71(19) . . . . ?
C14 C15 C16 C17 -178.9(3) . . . . ?
C19 C15 C16 C17 0.6(3) . . . . ?
Fe1 C15 C16 C17 59.45(19) . . . . ?
C14 C15 C16 Fe1 121.7(3) . . . . ?
C19 C15 C16 Fe1 -58.85(18) . . . . ?
C19 Fe1 C16 C17 -81.30(18) . . . . ?
C18 Fe1 C16 C17 -37.41(17) . . . . ?
C23 Fe1 C16 C17 47.0(3) . . . . ?
C20 Fe1 C16 C17 166.52(17) . . . . ?
C24 Fe1 C16 C17 -159.1(4) . . . . ?
C22 Fe1 C16 C17 82.5(2) . . . . ?
C15 Fe1 C16 C17 -119.2(2) . . . . ?
C21 Fe1 C16 C17 125.39(18) . . . . ?
C19 Fe1 C16 C15 37.89(16) . . . . ?
C18 Fe1 C16 C15 81.78(17) . . . . ?
C23 Fe1 C16 C15 166.2(2) . . . . ?
C20 Fe1 C16 C15 -74.3(2) . . . . ?
C24 Fe1 C16 C15 -39.9(5) . . . . ?
C17 Fe1 C16 C15 119.2(2) . . . . ?
C22 Fe1 C16 C15 -158.34(17) . . . . ?
C21 Fe1 C16 C15 -115.43(17) . . . . ?
C15 C16 C17 C18 -0.4(3) . . . . ?
Fe1 C16 C17 C18 58.88(19) . . . . ?
C15 C16 C17 Fe1 -59.30(19) . . . . ?
C19 Fe1 C17 C16 82.29(18) . . . . ?
C18 Fe1 C17 C16 119.8(2) . . . . ?
C23 Fe1 C17 C16 -158.46(16) . . . . ?
C20 Fe1 C17 C16 -42.9(5) . . . . ?
C24 Fe1 C17 C16 167.3(2) . . . . ?
C22 Fe1 C17 C16 -115.56(17) . . . . ?
C15 Fe1 C17 C16 38.08(16) . . . . ?
C21 Fe1 C17 C16 -74.9(2) . . . . ?
C19 Fe1 C17 C18 -37.51(16) . . . . ?
C23 Fe1 C17 C18 81.74(19) . . . . ?
C16 Fe1 C17 C18 -119.8(2) . . . . ?
C20 Fe1 C17 C18 -162.7(4) . . . . ?
C24 Fe1 C17 C18 47.5(3) . . . . ?
C22 Fe1 C17 C18 124.64(17) . . . . ?
C15 Fe1 C17 C18 -81.72(18) . . . . ?
C21 Fe1 C17 C18 165.27(17) . . . . ?
C16 C17 C18 C19 0.1(3) . . . . ?
Fe1 C17 C18 C19 59.10(19) . . . . ?
C16 C17 C18 Fe1 -59.04(19) . . . . ?
C19 Fe1 C18 C17 119.7(2) . . . . ?
C23 Fe1 C18 C17 -115.66(17) . . . . ?
C16 Fe1 C18 C17 37.29(16) . . . . ?
C20 Fe1 C18 C17 169.2(3) . . . . ?
C24 Fe1 C18 C17 -158.11(16) . . . . ?
C22 Fe1 C18 C17 -74.9(2) . . . . ?
C15 Fe1 C18 C17 81.65(17) . . . . ?
C21 Fe1 C18 C17 -46.2(5) . . . . ?
C23 Fe1 C18 C19 124.63(17) . . . . ?
C16 Fe1 C18 C19 -82.43(17) . . . . ?
C20 Fe1 C18 C19 49.5(3) . . . . ?
C24 Fe1 C18 C19 82.17(19) . . . . ?
C17 Fe1 C18 C19 -119.7(2) . . . . ?
C22 Fe1 C18 C19 165.38(16) . . . . ?
C15 Fe1 C18 C19 -38.07(16) . . . . ?
C21 Fe1 C18 C19 -165.9(4) . . . . ?
C17 C18 C19 C15 0.3(3) . . . . ?
Fe1 C18 C19 C15 59.61(18) . . . . ?
C17 C18 C19 Fe1 -59.29(19) . . . . ?
C14 C15 C19 C18 178.9(3) . . . . ?
C16 C15 C19 C18 -0.6(3) . . . . ?
Fe1 C15 C19 C18 -59.50(18) . . . . ?
C14 C15 C19 Fe1 -121.6(3) . . . . ?
C16 C15 C19 Fe1 58.94(18) . . . . ?
C23 Fe1 C19 C18 -74.3(2) . . . . ?
C16 Fe1 C19 C18 80.96(18) . . . . ?
C20 Fe1 C19 C18 -157.56(17) . . . . ?
C24 Fe1 C19 C18 -115.21(18) . . . . ?
C17 Fe1 C19 C18 37.39(17) . . . . ?
C22 Fe1 C19 C18 -43.9(5) . . . . ?
C15 Fe1 C19 C18 119.0(2) . . . . ?
C21 Fe1 C19 C18 170.7(3) . . . . ?
C18 Fe1 C19 C15 -119.0(2) . . . . ?
C23 Fe1 C19 C15 166.79(16) . . . . ?
C16 Fe1 C19 C15 -38.00(16) . . . . ?
C20 Fe1 C19 C15 83.48(19) . . . . ?
C24 Fe1 C19 C15 125.83(17) . . . . ?
C17 Fe1 C19 C15 -81.57(17) . . . . ?
C22 Fe1 C19 C15 -162.9(4) . . . . ?
C21 Fe1 C19 C15 51.7(3) . . . . ?
C19 Fe1 C20 C21 -159.73(17) . . . . ?
C18 Fe1 C20 C21 165.4(2) . . . . ?
C23 Fe1 C20 C21 81.19(19) . . . . ?
C16 Fe1 C20 C21 -74.6(2) . . . . ?
C24 Fe1 C20 C21 119.0(3) . . . . ?
C17 Fe1 C20 C21 -41.1(5) . . . . ?
C22 Fe1 C20 C21 37.21(17) . . . . ?
C15 Fe1 C20 C21 -116.42(18) . . . . ?
C19 Fe1 C20 C24 81.24(19) . . . . ?
C18 Fe1 C20 C24 46.3(3) . . . . ?
C23 Fe1 C20 C24 -37.83(17) . . . . ?
C16 Fe1 C20 C24 166.34(17) . . . . ?
C17 Fe1 C20 C24 -160.1(4) . . . . ?
C22 Fe1 C20 C24 -81.82(18) . . . . ?
C15 Fe1 C20 C24 124.56(18) . . . . ?
C21 Fe1 C20 C24 -119.0(3) . . . . ?
C24 C20 C21 C22 0.7(3) . . . . ?
Fe1 C20 C21 C22 -58.8(2) . . . . ?
C24 C20 C21 Fe1 59.58(19) . . . . ?
C19 Fe1 C21 C20 45.0(3) . . . . ?
C18 Fe1 C21 C20 -157.0(4) . . . . ?
C23 Fe1 C21 C20 -81.99(19) . . . . ?
C16 Fe1 C21 C20 125.50(18) . . . . ?
C24 Fe1 C21 C20 -37.96(18) . . . . ?
C17 Fe1 C21 C20 166.99(18) . . . . ?
C22 Fe1 C21 C20 -120.0(3) . . . . ?
C15 Fe1 C21 C20 81.8(2) . . . . ?
C19 Fe1 C21 C22 165.0(2) . . . . ?
C18 Fe1 C21 C22 -37.0(5) . . . . ?
C23 Fe1 C21 C22 38.02(17) . . . . ?
C16 Fe1 C21 C22 -114.49(18) . . . . ?
C20 Fe1 C21 C22 120.0(3) . . . . ?
C24 Fe1 C21 C22 82.05(18) . . . . ?
C17 Fe1 C21 C22 -73.0(2) . . . . ?
C15 Fe1 C21 C22 -158.19(17) . . . . ?
C20 C21 C22 C23 -0.7(3) . . . . ?
Fe1 C21 C22 C23 -59.53(19) . . . . ?
C20 C21 C22 Fe1 58.9(2) . . . . ?
C19 Fe1 C22 C21 -158.1(4) . . . . ?
C18 Fe1 C22 C21 167.92(17) . . . . ?
C23 Fe1 C22 C21 -118.8(3) . . . . ?
C16 Fe1 C22 C21 84.0(2) . . . . ?
C20 Fe1 C22 C21 -37.06(18) . . . . ?
C24 Fe1 C22 C21 -81.04(19) . . . . ?
C17 Fe1 C22 C21 126.58(18) . . . . ?
C15 Fe1 C22 C21 49.0(3) . . . . ?
C19 Fe1 C22 C23 -39.3(5) . . . . ?
C18 Fe1 C22 C23 -73.2(2) . . . . ?
C16 Fe1 C22 C23 -157.13(17) . . . . ?
C20 Fe1 C22 C23 81.79(19) . . . . ?
C24 Fe1 C22 C23 37.81(17) . . . . ?
C17 Fe1 C22 C23 -114.57(18) . . . . ?
C15 Fe1 C22 C23 167.9(2) . . . . ?
C21 Fe1 C22 C23 118.8(3) . . . . ?
C21 C22 C23 C24 0.3(3) . . . . ?
Fe1 C22 C23 C24 -59.49(19) . . . . ?
C21 C22 C23 Fe1 59.84(19) . . . . ?
C19 Fe1 C23 C24 -74.2(2) . . . . ?
C18 Fe1 C23 C24 -115.21(18) . . . . ?
C16 Fe1 C23 C24 169.4(2) . . . . ?
C20 Fe1 C23 C24 37.85(18) . . . . ?
C17 Fe1 C23 C24 -157.56(18) . . . . ?
C22 Fe1 C23 C24 119.0(3) . . . . ?
C15 Fe1 C23 C24 -43.1(5) . . . . ?
C21 Fe1 C23 C24 81.32(19) . . . . ?
C19 Fe1 C23 C22 166.80(17) . . . . ?
C18 Fe1 C23 C22 125.74(18) . . . . ?
C16 Fe1 C23 C22 50.3(3) . . . . ?
C20 Fe1 C23 C22 -81.20(19) . . . . ?
C24 Fe1 C23 C22 -119.0(3) . . . . ?
C17 Fe1 C23 C22 83.4(2) . . . . ?
C15 Fe1 C23 C22 -162.2(4) . . . . ?
C21 Fe1 C23 C22 -37.73(18) . . . . ?
C22 C23 C24 C20 0.1(3) . . . . ?
Fe1 C23 C24 C20 -59.41(19) . . . . ?
C22 C23 C24 Fe1 59.51(19) . . . . ?
C21 C20 C24 C23 -0.5(3) . . . . ?
Fe1 C20 C24 C23 59.39(19) . . . . ?
C21 C20 C24 Fe1 -59.9(2) . . . . ?
C19 Fe1 C24 C23 124.67(18) . . . . ?
C18 Fe1 C24 C23 82.1(2) . . . . ?
C16 Fe1 C24 C23 -162.8(4) . . . . ?
C20 Fe1 C24 C23 -119.0(3) . . . . ?
C17 Fe1 C24 C23 48.8(3) . . . . ?
C22 Fe1 C24 C23 -37.83(17) . . . . ?
C15 Fe1 C24 C23 165.76(17) . . . . ?
C21 Fe1 C24 C23 -81.49(19) . . . . ?
C19 Fe1 C24 C20 -116.31(18) . . . . ?
C18 Fe1 C24 C20 -158.85(17) . . . . ?
C23 Fe1 C24 C20 119.0(3) . . . . ?
C16 Fe1 C24 C20 -43.8(5) . . . . ?
C17 Fe1 C24 C20 167.8(2) . . . . ?
C22 Fe1 C24 C20 81.18(19) . . . . ?
C15 Fe1 C24 C20 -75.2(2) . . . . ?
C21 Fe1 C24 C20 37.52(18) . . . . ?
C31 Fe2 C27 C26 -118.0(3) . . . . ?
C34 Fe2 C27 C26 81.7(5) . . . . ?
C35 Fe2 C27 C26 -75.5(4) . . . . ?
C33 Fe2 C27 C26 45.7(3) . . . . ?
C36 Fe2 C27 C26 -39.0(3) . . . . ?
C30 Fe2 C27 C26 -156.0(3) . . . . ?
C28 Fe2 C27 C26 122.7(3) . . . . ?
C29 Fe2 C27 C26 160.3(3) . . . . ?
C32 Fe2 C27 C26 4.0(3) . . . . ?
C31 Fe2 C27 C28 119.3(2) . . . . ?
C34 Fe2 C27 C28 -41.0(5) . . . . ?
C35 Fe2 C27 C28 161.8(3) . . . . ?
C33 Fe2 C27 C28 -77.0(2) . . . . ?
C36 Fe2 C27 C28 -161.67(17) . . . . ?
C30 Fe2 C27 C28 81.28(18) . . . . ?
C29 Fe2 C27 C28 37.58(16) . . . . ?
C32 Fe2 C27 C28 -118.73(17) . . . . ?
C34 Fe2 C27 C31 -160.3(4) . . . . ?
C35 Fe2 C27 C31 42.5(4) . . . . ?
C33 Fe2 C27 C31 163.68(18) . . . . ?
C36 Fe2 C27 C31 79.0(2) . . . . ?
C30 Fe2 C27 C31 -38.04(18) . . . . ?
C28 Fe2 C27 C31 -119.3(2) . . . . ?
C29 Fe2 C27 C31 -81.75(19) . . . . ?
C32 Fe2 C27 C31 121.94(18) . . . . ?
C26 C27 C28 C29 176.3(3) . . . . ?
C31 C27 C28 C29 -1.5(3) . . . . ?
Fe2 C27 C28 C29 -59.56(19) . . . . ?
C26 C27 C28 Fe2 -124.2(3) . . . . ?
C31 C27 C28 Fe2 58.02(19) . . . . ?
C31 Fe2 C28 C29 81.38(19) . . . . ?
C34 Fe2 C28 C29 -74.8(2) . . . . ?
C35 Fe2 C28 C29 -38.0(5) . . . . ?
C33 Fe2 C28 C29 -117.10(19) . . . . ?
C36 Fe2 C28 C29 164.2(3) . . . . ?
C30 Fe2 C28 C29 37.53(18) . . . . ?
C32 Fe2 C28 C29 -159.51(18) . . . . ?
C27 Fe2 C28 C29 119.3(2) . . . . ?
C31 Fe2 C28 C27 -37.93(17) . . . . ?
C34 Fe2 C28 C27 165.88(17) . . . . ?
C35 Fe2 C28 C27 -157.3(4) . . . . ?
C33 Fe2 C28 C27 123.59(17) . . . . ?
C36 Fe2 C28 C27 44.9(4) . . . . ?
C30 Fe2 C28 C27 -81.78(18) . . . . ?
C29 Fe2 C28 C27 -119.3(2) . . . . ?
C32 Fe2 C28 C27 81.2(2) . . . . ?
C27 C28 C29 C30 0.5(3) . . . . ?
Fe2 C28 C29 C30 -59.2(2) . . . . ?
C27 C28 C29 Fe2 59.76(19) . . . . ?
C31 Fe2 C29 C30 37.36(17) . . . . ?
C34 Fe2 C29 C30 -116.54(19) . . . . ?
C35 Fe2 C29 C30 -74.6(2) . . . . ?
C33 Fe2 C29 C30 -158.26(17) . . . . ?
C36 Fe2 C29 C30 -43.1(4) . . . . ?
C28 Fe2 C29 C30 119.4(2) . . . . ?
C32 Fe2 C29 C30 170.0(3) . . . . ?
C27 Fe2 C29 C30 81.70(18) . . . . ?
C31 Fe2 C29 C28 -82.03(18) . . . . ?
C34 Fe2 C29 C28 124.07(19) . . . . ?
C35 Fe2 C29 C28 165.97(19) . . . . ?
C33 Fe2 C29 C28 82.4(2) . . . . ?
C36 Fe2 C29 C28 -162.5(4) . . . . ?
C30 Fe2 C29 C28 -119.4(2) . . . . ?
C32 Fe2 C29 C28 50.6(4) . . . . ?
C27 Fe2 C29 C28 -37.69(17) . . . . ?
C28 C29 C30 C31 0.7(3) . . . . ?
Fe2 C29 C30 C31 -58.5(2) . . . . ?
C28 C29 C30 Fe2 59.24(19) . . . . ?
C34 Fe2 C30 C31 -158.92(19) . . . . ?
C35 Fe2 C30 C31 -117.0(2) . . . . ?
C33 Fe2 C30 C31 170.8(3) . . . . ?
C36 Fe2 C30 C31 -76.3(2) . . . . ?
C28 Fe2 C30 C31 82.35(19) . . . . ?
C29 Fe2 C30 C31 119.9(3) . . . . ?
C32 Fe2 C30 C31 -48.3(4) . . . . ?
C27 Fe2 C30 C31 38.44(18) . . . . ?
C31 Fe2 C30 C29 -119.9(3) . . . . ?
C34 Fe2 C30 C29 81.1(2) . . . . ?
C35 Fe2 C30 C29 123.1(2) . . . . ?
C33 Fe2 C30 C29 50.9(4) . . . . ?
C36 Fe2 C30 C29 163.77(18) . . . . ?
C28 Fe2 C30 C29 -37.58(17) . . . . ?
C32 Fe2 C30 C29 -168.2(3) . . . . ?
C27 Fe2 C30 C29 -81.50(18) . . . . ?
C29 C30 C31 C27 -1.7(3) . . . . ?
Fe2 C30 C31 C27 -60.7(2) . . . . ?
C29 C30 C31 Fe2 59.0(2) . . . . ?
C26 C27 C31 C30 -175.9(3) . . . . ?
C28 C27 C31 C30 2.0(3) . . . . ?
Fe2 C27 C31 C30 60.5(2) . . . . ?
C26 C27 C31 Fe2 123.5(3) . . . . ?
C28 C27 C31 Fe2 -58.54(19) . . . . ?
C34 Fe2 C31 C30 47.5(4) . . . . ?
C35 Fe2 C31 C30 79.9(2) . . . . ?
C33 Fe2 C31 C30 -167.6(4) . . . . ?
C36 Fe2 C31 C30 122.2(2) . . . . ?
C28 Fe2 C31 C30 -80.87(19) . . . . ?
C29 Fe2 C31 C30 -37.20(18) . . . . ?
C32 Fe2 C31 C30 162.79(18) . . . . ?
C27 Fe2 C31 C30 -118.4(3) . . . . ?
C34 Fe2 C31 C27 165.9(3) . . . . ?
C35 Fe2 C31 C27 -161.67(19) . . . . ?
C33 Fe2 C31 C27 -49.2(5) . . . . ?
C36 Fe2 C31 C27 -119.34(19) . . . . ?
C30 Fe2 C31 C27 118.4(3) . . . . ?
C28 Fe2 C31 C27 37.55(17) . . . . ?
C29 Fe2 C31 C27 81.23(18) . . . . ?
C32 Fe2 C31 C27 -78.8(2) . . . . ?
C31 Fe2 C32 C33 166.73(18) . . . . ?
C34 Fe2 C32 C33 -37.6(2) . . . . ?
C35 Fe2 C32 C33 -81.8(2) . . . . ?
C36 Fe2 C32 C33 -119.6(3) . . . . ?
C30 Fe2 C32 C33 -156.7(3) . . . . ?
C28 Fe2 C32 C33 80.6(2) . . . . ?
C29 Fe2 C32 C33 43.7(4) . . . . ?
C27 Fe2 C32 C33 123.64(19) . . . . ?
C31 Fe2 C32 C36 -73.7(2) . . . . ?
C34 Fe2 C32 C36 82.0(2) . . . . ?
C35 Fe2 C32 C36 37.8(2) . . . . ?
C33 Fe2 C32 C36 119.6(3) . . . . ?
C30 Fe2 C32 C36 -37.1(5) . . . . ?
C28 Fe2 C32 C36 -159.8(2) . . . . ?
C29 Fe2 C32 C36 163.3(3) . . . . ?
C27 Fe2 C32 C36 -116.8(2) . . . . ?
C36 C32 C33 C34 0.2(3) . . . . ?
Fe2 C32 C33 C34 59.3(2) . . . . ?
C36 C32 C33 Fe2 -59.1(2) . . . . ?
C31 Fe2 C33 C32 -38.7(5) . . . . ?
C34 Fe2 C33 C32 119.4(3) . . . . ?
C35 Fe2 C33 C32 81.4(2) . . . . ?
C36 Fe2 C33 C32 37.45(19) . . . . ?
C30 Fe2 C33 C32 161.6(3) . . . . ?
C28 Fe2 C33 C32 -118.96(18) . . . . ?
C29 Fe2 C33 C32 -161.99(17) . . . . ?
C27 Fe2 C33 C32 -76.7(2) . . . . ?
C31 Fe2 C33 C34 -158.0(4) . . . . ?
C35 Fe2 C33 C34 -38.0(2) . . . . ?
C36 Fe2 C33 C34 -81.9(2) . . . . ?
C30 Fe2 C33 C34 42.2(4) . . . . ?
C28 Fe2 C33 C34 121.7(2) . . . . ?
C29 Fe2 C33 C34 78.7(2) . . . . ?
C32 Fe2 C33 C34 -119.4(3) . . . . ?
C27 Fe2 C33 C34 163.9(2) . . . . ?
C32 C33 C34 C35 -0.2(3) . . . . ?
Fe2 C33 C34 C35 59.6(2) . . . . ?
C32 C33 C34 Fe2 -59.7(2) . . . . ?
C31 Fe2 C34 C33 164.6(3) . . . . ?
C35 Fe2 C34 C33 119.1(3) . . . . ?
C36 Fe2 C34 C33 81.1(2) . . . . ?
C30 Fe2 C34 C33 -161.69(19) . . . . ?
C28 Fe2 C34 C33 -78.5(2) . . . . ?
C29 Fe2 C34 C33 -119.51(19) . . . . ?
C32 Fe2 C34 C33 37.39(19) . . . . ?
C27 Fe2 C34 C33 -47.1(5) . . . . ?
C31 Fe2 C34 C35 45.5(4) . . . . ?
C33 Fe2 C34 C35 -119.1(3) . . . . ?
C36 Fe2 C34 C35 -38.0(2) . . . . ?
C30 Fe2 C34 C35 79.3(2) . . . . ?
C28 Fe2 C34 C35 162.48(19) . . . . ?
C29 Fe2 C34 C35 121.4(2) . . . . ?
C32 Fe2 C34 C35 -81.7(2) . . . . ?
C27 Fe2 C34 C35 -166.1(4) . . . . ?
C33 C34 C35 C36 0.0(4) . . . . ?
Fe2 C34 C35 C36 59.8(2) . . . . ?
C33 C34 C35 Fe2 -59.8(2) . . . . ?
C31 Fe2 C35 C36 81.6(2) . . . . ?
C34 Fe2 C35 C36 -118.6(3) . . . . ?
C33 Fe2 C35 C36 -81.0(2) . . . . ?
C30 Fe2 C35 C36 123.5(2) . . . . ?
C28 Fe2 C35 C36 -167.3(3) . . . . ?
C29 Fe2 C35 C36 164.09(19) . . . . ?
C32 Fe2 C35 C36 -37.58(19) . . . . ?
C27 Fe2 C35 C36 51.0(4) . . . . ?
C31 Fe2 C35 C34 -159.74(19) . . . . ?
C33 Fe2 C35 C34 37.60(19) . . . . ?
C36 Fe2 C35 C34 118.6(3) . . . . ?
C30 Fe2 C35 C34 -117.9(2) . . . . ?
C28 Fe2 C35 C34 -48.7(5) . . . . ?
C29 Fe2 C35 C34 -77.3(2) . . . . ?
C32 Fe2 C35 C34 81.0(2) . . . . ?
C27 Fe2 C35 C34 169.6(3) . . . . ?
C33 C32 C36 C35 -0.2(3) . . . . ?
Fe2 C32 C36 C35 -59.3(2) . . . . ?
C33 C32 C36 Fe2 59.1(2) . . . . ?
C34 C35 C36 C32 0.1(4) . . . . ?
Fe2 C35 C36 C32 59.6(2) . . . . ?
C34 C35 C36 Fe2 -59.5(2) . . . . ?
C31 Fe2 C36 C32 125.0(2) . . . . ?
C34 Fe2 C36 C32 -81.0(2) . . . . ?
C35 Fe2 C36 C32 -119.2(3) . . . . ?
C33 Fe2 C36 C32 -37.27(19) . . . . ?
C30 Fe2 C36 C32 166.45(18) . . . . ?
C28 Fe2 C36 C32 49.8(4) . . . . ?
C29 Fe2 C36 C32 -161.4(3) . . . . ?
C27 Fe2 C36 C32 82.6(2) . . . . ?
C31 Fe2 C36 C35 -115.8(2) . . . . ?
C34 Fe2 C36 C35 38.2(2) . . . . ?
C33 Fe2 C36 C35 81.9(2) . . . . ?
C30 Fe2 C36 C35 -74.4(2) . . . . ?
C28 Fe2 C36 C35 169.0(3) . . . . ?
C29 Fe2 C36 C35 -42.2(5) . . . . ?
C32 Fe2 C36 C35 119.2(3) . . . . ?
C27 Fe2 C36 C35 -158.2(2) . . . . ?
