#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/88/4108826.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_4108826
loop_
_publ_author_name
'Yasuhiro Ohki'
'Tsubasa Hatanaka'
'Kazuyuki Tatsumi'
_publ_section_title
;
 C-H Bond Activation of Heteroarenes Mediated by a Half-Sandwich Iron
 Complex of N-Heterocyclic Carbene
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17174
_journal_page_last               17186
_journal_paper_doi               10.1021/ja8063028
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety         'C31 H39 Fe N2 '
_chemical_formula_sum            'C31 H39 Fe N2'
_chemical_formula_weight         495.51
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      43
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            16
_cell_length_a                   30.02(12)
_cell_length_b                   41.81(16)
_cell_length_c                   8.44(3)
_cell_measurement_reflns_used    2472
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.2
_cell_volume                     10593(7)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SHELXS97
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.197
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -54
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            15667
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_exptl_absorpt_coefficient_mu    0.590
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.434
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   '(Walker & Stuart, 1983)'
_exptl_crystal_colour            brownyellow
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_description       needle
_exptl_crystal_F_000             4240.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.41
_refine_diff_density_min         -1.96
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   3.386
_refine_ls_number_parameters     105
_refine_ls_number_reflns         1113
_refine_ls_R_factor_gt           0.2438
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/[0.0010Fo² + 3.0000σ(Fo²) + 0.5000]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2745
_reflns_number_gt                1106
_reflns_number_total             5772
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ja8063028_si_003_2.cif
_cod_data_source_block           '_Cp*FeIMes''
_cod_original_cell_volume        10590(70)
_cod_original_formula_sum        'C31 H39 Fe N2 '
_cod_database_code               4108826
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/4-X,1/4+Y,1/4+Z
3 1/4+X,1/4-Y,1/4+Z
4 1/2-X,-Y,1/2+Z
5 +X,1/2+Y,1/2+Z
6 1/4-X,3/4+Y,3/4+Z
7 1/4+X,3/4-Y,3/4+Z
8 1/2-X,1/2-Y,+Z
9 1/2+X,+Y,1/2+Z
10 3/4-X,1/4+Y,3/4+Z
11 3/4+X,1/4-Y,3/4+Z
12 -X,-Y,+Z
13 1/2+X,1/2+Y,+Z
14 3/4-X,3/4+Y,1/4+Z
15 3/4+X,3/4-Y,1/4+Z
16 -X,1/2-Y,1/2+Z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
Fe(1) Fe 0.3945(2) 0.69397(12) 0.7395(18) 0.086(3) Uani 1.00 1 d
N(1) N 0.4641(9) 0.7037(6) 0.965(7) 0.073(18) Uani 1.00 1 d
N(2) N 0.477(3) 0.6591(8) 0.819(5) 0.25(3) Uani 1.00 1 d
C(1) C 0.4338(15) 0.7362(6) 0.669(4) 0.010(9) Uiso 1.00 1 d
C(4) C 0.4460(15) 0.6828(8) 0.828(7) 0.06(2) Uani 1.00 1 d
C(9) C 0.384(2) 0.8254(11) 1.021(6) 0.11(2) Uani 1.00 1 d
C(10) C 0.452(2) 0.7276(10) 1.276(9) 0.12(3) Uani 1.00 1 d
C(11) C 0.5079(15) 0.6978(5) 1.036(4) -0.000(7) Uiso 1.00 1 d
C(12) C 0.519(2) 0.6656(12) 0.917(8) 0.10(2) Uiso 1.00 1 d
C(19) C 0.4640(15) 0.5991(7) 1.026(5) 0.030(10) Uiso 1.00 1 d
C(20) C 0.4731(19) 0.5419(7) 0.480(11) 0.13(2) Uani 1.00 1 d
C(21) C 0.4890(19) 0.6622(8) 0.492(7) 0.053(13) Uiso 1.00 1 d
C(32) C 0.4277(11) 0.7520(5) 0.843(2) 0.026(4) Uiso 1.00 1 d
C(33) C 0.4453(9) 0.7343(4) 0.968(3) 0.026(4) Uiso 1.00 1 d
C(34) C 0.4424(11) 0.7460(5) 1.123(2) 0.026(4) Uiso 1.00 1 d
C(35) C 0.4220(10) 0.7754(5) 1.152(2) 0.026(4) Uiso 1.00 1 d
C(36) C 0.4044(8) 0.7931(4) 1.026(3) 0.026(4) Uiso 1.00 1 d
C(37) C 0.4073(10) 0.7814(5) 0.872(2) 0.026(4) Uiso 1.00 1 d
C(38) C 0.4806(13) 0.6299(5) 0.769(4) 0.053(5) Uiso 1.00 1 d
C(39) C 0.4761(14) 0.6009(7) 0.849(3) 0.053(5) Uiso 1.00 1 d
C(40) C 0.4698(12) 0.5727(5) 0.764(4) 0.053(5) Uiso 1.00 1 d
C(41) C 0.4679(11) 0.5735(5) 0.598(4) 0.053(5) Uiso 1.00 1 d
C(42) C 0.4724(13) 0.6025(7) 0.519(3) 0.053(5) Uiso 1.00 1 d
C(43) C 0.4788(12) 0.6307(4) 0.604(4) 0.053(5) Uiso 1.00 1 d
C(44) C 0.3401(10) 0.6814(6) 0.917(2) 0.122(9) Uiso 1.00 1 d
C(45) C 0.3519(10) 0.6570(5) 0.812(2) 0.122(9) Uiso 1.00 1 d
C(46) C 0.3471(9) 0.6688(5) 0.657(2) 0.122(9) Uiso 1.00 1 d
C(47) C 0.3323(9) 0.7005(5) 0.668(2) 0.122(9) Uiso 1.00 1 d
C(48) C 0.3280(9) 0.7083(5) 0.828(3) 0.122(9) Uiso 1.00 1 d
C(49) C 0.3404(18) 0.6792(8) 1.099(2) 0.122(9) Uiso 1.00 1 d
C(50) C 0.3564(16) 0.6502(7) 0.504(3) 0.122(9) Uiso 1.00 1 d
C(51) C 0.3674(16) 0.6231(6) 0.858(4) 0.122(9) Uiso 1.00 1 d
C(52) C 0.3226(16) 0.7228(7) 0.527(3) 0.122(9) Uiso 1.00 1 d
C(53) C 0.3127(16) 0.7408(6) 0.895(4) 0.122(9) Uiso 1.00 1 d
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Fe Fe 0.346 0.844
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, 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
C(1) Fe(1) C(4) 81.9(17) yes
C(1) Fe(1) C(44) 138.1(12) yes
C(1) Fe(1) C(45) 174.2(13) yes
C(1) Fe(1) C(46) 138.3(14) yes
C(1) Fe(1) C(47) 108.1(13) yes
C(1) Fe(1) C(48) 110.9(12) yes
C(4) Fe(1) C(44) 107(2) yes
C(4) Fe(1) C(45) 102.4(16) yes
C(4) Fe(1) C(46) 131.1(14) yes
C(4) Fe(1) C(47) 169.5(18) yes
C(4) Fe(1) C(48) 136(2) yes
C(44) Fe(1) C(45) 37.0(9) yes
C(44) Fe(1) C(46) 64.9(10) yes
C(44) Fe(1) C(47) 63.8(10) yes
C(44) Fe(1) C(48) 36.3(9) yes
C(45) Fe(1) C(46) 40.6(10) yes
C(45) Fe(1) C(47) 67.4(10) yes
C(45) Fe(1) C(48) 63.3(10) yes
C(46) Fe(1) C(47) 42.2(10) yes
C(46) Fe(1) C(48) 66.3(10) yes
C(47) Fe(1) C(48) 38.5(9) yes
C(4) N(1) C(11) 122(3) yes
C(4) N(1) C(33) 113(3) yes
C(11) N(1) C(33) 121(2) yes
C(4) N(2) C(12) 114(4) yes
C(4) N(2) C(38) 139(7) yes
C(12) N(2) C(38) 107(5) yes
Fe(1) C(1) C(32) 91.4(19) yes
Fe(1) C(4) N(1) 118(2) yes
Fe(1) C(4) N(2) 140(4) yes
N(1) C(4) N(2) 102(4) yes
N(1) C(11) C(12) 94(3) yes
N(2) C(12) C(11) 108(4) yes
C(1) C(32) C(33) 115(2) yes
C(1) C(32) C(37) 125(2) yes
C(33) C(32) C(37) 120(2) yes
N(1) C(33) C(32) 128(3) yes
N(1) C(33) C(34) 111(3) yes
C(32) C(33) C(34) 120(2) yes
C(10) C(34) C(33) 127(2) yes
C(10) C(34) C(35) 112(2) yes
C(33) C(34) C(35) 120(2) yes
C(34) C(35) C(36) 120.0(19) yes
C(9) C(36) C(35) 131(2) yes
C(9) C(36) C(37) 109(2) yes
C(35) C(36) C(37) 120.0(19) yes
C(32) C(37) C(36) 120(2) yes
N(2) C(38) C(39) 131(3) yes
N(2) C(38) C(43) 107(2) yes
C(39) C(38) C(43) 120(2) yes
C(19) C(39) C(38) 122(2) yes
C(19) C(39) C(40) 115(2) yes
C(38) C(39) C(40) 120(2) yes
C(39) C(40) C(41) 120(2) yes
C(20) C(41) C(40) 125(3) yes
C(20) C(41) C(42) 113(3) yes
C(40) C(41) C(42) 120(2) yes
C(41) C(42) C(43) 120(2) yes
C(21) C(43) C(38) 126(2) yes
C(21) C(43) C(42) 114(3) yes
C(38) C(43) C(42) 120(2) yes
Fe(1) C(44) C(45) 64.4(15) yes
Fe(1) C(44) C(48) 69.4(15) yes
Fe(1) C(44) C(49) 132(2) yes
C(45) C(44) C(48) 108(2) yes
C(45) C(44) C(49) 126(2) yes
C(48) C(44) C(49) 126(2) yes
Fe(1) C(45) C(44) 78.6(16) yes
Fe(1) C(45) C(46) 62.1(15) yes
Fe(1) C(45) C(51) 124(2) yes
C(44) C(45) C(46) 108(2) yes
C(44) C(45) C(51) 126(2) yes
C(46) C(45) C(51) 126(2) yes
Fe(1) C(46) C(45) 77.2(16) yes
Fe(1) C(46) C(47) 72.0(15) yes
Fe(1) C(46) C(50) 117(2) yes
C(45) C(46) C(47) 108(2) yes
C(45) C(46) C(50) 126(2) yes
C(47) C(46) C(50) 126(2) yes
Fe(1) C(47) C(46) 65.8(15) yes
Fe(1) C(47) C(48) 79.8(17) yes
Fe(1) C(47) C(52) 120(2) yes
C(46) C(47) C(48) 108(2) yes
C(46) C(47) C(52) 126(2) yes
C(48) C(47) C(52) 126(2) yes
Fe(1) C(48) C(44) 74.4(17) yes
Fe(1) C(48) C(47) 61.7(16) yes
Fe(1) C(48) C(53) 129(2) yes
C(44) C(48) C(47) 108(2) yes
C(44) C(48) C(53) 126(2) yes
C(47) C(48) C(53) 126(2) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Fe(1) C(1) 2.20(3) yes
Fe(1) C(4) 1.78(5) yes
Fe(1) C(44) 2.28(3) yes
Fe(1) C(45) 2.10(2) yes
Fe(1) C(46) 1.90(2) yes
Fe(1) C(47) 1.98(2) yes
Fe(1) C(48) 2.22(3) yes
N(1) C(4) 1.55(7) yes
N(1) C(11) 1.47(5) yes
N(1) C(33) 1.40(3) yes
N(2) C(4) 1.37(8) yes
N(2) C(12) 1.52(11) yes
N(2) C(38) 1.29(4) yes
C(1) C(32) 1.61(4) yes
C(9) C(36) 1.49(5) yes
C(10) C(34) 1.54(7) yes
C(11) C(12) 1.71(6) yes
C(19) C(39) 1.54(5) yes
C(20) C(41) 1.66(6) yes
C(21) C(43) 1.65(5) yes
C(32) C(33) 1.40(3) yes
C(32) C(37) 1.40(3) yes
C(33) C(34) 1.40(3) yes
C(34) C(35) 1.39(3) yes
C(35) C(36) 1.40(3) yes
C(36) C(37) 1.40(3) yes
C(38) C(39) 1.39(4) yes
C(38) C(43) 1.40(5) yes
C(39) C(40) 1.39(4) yes
C(40) C(41) 1.40(4) yes
C(41) C(42) 1.39(3) yes
C(42) C(43) 1.40(4) yes
C(44) C(45) 1.40(3) yes
C(44) C(48) 1.40(3) yes
C(44) C(49) 1.54(3) yes
C(45) C(46) 1.40(3) yes
C(45) C(51) 1.54(4) yes
C(46) C(47) 1.40(3) yes
C(46) C(50) 1.54(3) yes
C(47) C(48) 1.40(3) yes
C(47) C(52) 1.54(3) yes
C(48) C(53) 1.54(3) yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
C(1) C(10) 3.38(8) 1_554
C(1) C(11) 3.46(4) 16_664
C(10) C(1) 3.38(8) 1_556
C(10) C(21) 3.47(7) 1_556
C(11) C(1) 3.46(4) 16_665
C(21) C(10) 3.47(7) 1_554
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
C(1) Fe(1) C(4) N(1) 65(3)
C(1) Fe(1) C(4) N(2) -118(6)
C(4) Fe(1) C(1) C(32) -80(2)
C(1) Fe(1) C(44) C(45) 175(2)
C(1) Fe(1) C(44) C(48) 52(2)
C(1) Fe(1) C(44) C(49) -69(3)
C(44) Fe(1) C(1) C(32) 26(3)
C(1) Fe(1) C(45) C(44) -35(14)
C(1) Fe(1) C(45) C(46) 82(14)
C(1) Fe(1) C(45) C(51) -161(13)
C(45) Fe(1) C(1) C(32) 57(14)
C(1) Fe(1) C(46) C(45) -171(2)
C(1) Fe(1) C(46) C(47) -57(2)
C(1) Fe(1) C(46) C(50) 65(2)
C(46) Fe(1) C(1) C(32) 133(2)
C(1) Fe(1) C(47) C(46) 143.9(17)
C(1) Fe(1) C(47) C(48) -101.0(17)
C(1) Fe(1) C(47) C(52) 25(2)
C(47) Fe(1) C(1) C(32) 96(2)
C(1) Fe(1) C(48) C(44) -145.8(17)
C(1) Fe(1) C(48) C(47) 93.2(18)
C(1) Fe(1) C(48) C(53) -22(2)
C(48) Fe(1) C(1) C(32) 56(2)
C(4) Fe(1) C(44) C(45) -89(2)
C(4) Fe(1) C(44) C(48) 148.3(19)
C(4) Fe(1) C(44) C(49) 28(3)
C(44) Fe(1) C(4) N(1) -73(3)
C(44) Fe(1) C(4) N(2) 104(6)
C(4) Fe(1) C(45) C(44) 101(2)
C(4) Fe(1) C(45) C(46) -141(2)
C(4) Fe(1) C(45) C(51) -25(3)
C(45) Fe(1) C(4) N(1) -111(3)
C(45) Fe(1) C(4) N(2) 66(6)
C(4) Fe(1) C(46) C(45) 55(3)
C(4) Fe(1) C(46) C(47) 169(2)
C(4) Fe(1) C(46) C(50) -70(3)
C(46) Fe(1) C(4) N(1) -144(2)
C(46) Fe(1) C(4) N(2) 33(7)
C(4) Fe(1) C(47) C(46) -55(10)
C(4) Fe(1) C(47) C(48) 60(10)
C(4) Fe(1) C(47) C(52) -174(8)
C(47) Fe(1) C(4) N(1) -97(9)
C(47) Fe(1) C(4) N(2) 80(13)
C(4) Fe(1) C(48) C(44) -46(2)
C(4) Fe(1) C(48) C(47) -167(2)
C(4) Fe(1) C(48) C(53) 78(3)
C(48) Fe(1) C(4) N(1) -47(4)
C(48) Fe(1) C(4) N(2) 130(6)
C(44) Fe(1) C(45) C(46) 118(2)
C(44) Fe(1) C(45) C(51) -126(3)
C(45) Fe(1) C(44) C(48) -123(2)
C(45) Fe(1) C(44) C(49) 117(3)
C(44) Fe(1) C(46) C(45) -36.1(15)
C(44) Fe(1) C(46) C(47) 77.9(15)
C(44) Fe(1) C(46) C(50) -160(2)
C(46) Fe(1) C(44) C(45) 39.6(16)
C(46) Fe(1) C(44) C(48) -83.5(17)
C(46) Fe(1) C(44) C(49) 156(3)
C(44) Fe(1) C(47) C(46) -80.7(15)
C(44) Fe(1) C(47) C(48) 34.4(13)
C(44) Fe(1) C(47) C(52) 160(2)
C(47) Fe(1) C(44) C(45) 86.7(17)
C(47) Fe(1) C(44) C(48) -36.5(15)
C(47) Fe(1) C(44) C(49) -157(3)
C(44) Fe(1) C(48) C(47) -121(2)
C(44) Fe(1) C(48) C(53) 124(3)
C(48) Fe(1) C(44) C(45) 123(2)
C(48) Fe(1) C(44) C(49) -120(3)
C(45) Fe(1) C(46) C(47) 114(2)
C(45) Fe(1) C(46) C(50) -124(2)
C(46) Fe(1) C(45) C(44) -118(2)
C(46) Fe(1) C(45) C(51) 116(2)
C(45) Fe(1) C(47) C(46) -40.1(14)
C(45) Fe(1) C(47) C(48) 75.0(15)
C(45) Fe(1) C(47) C(52) -159(2)
C(47) Fe(1) C(45) C(44) -75.9(17)
C(47) Fe(1) C(45) C(46) 41.7(16)
C(47) Fe(1) C(45) C(51) 158(2)
C(45) Fe(1) C(48) C(44) 34.4(15)
C(45) Fe(1) C(48) C(47) -86.6(16)
C(45) Fe(1) C(48) C(53) 158(2)
C(48) Fe(1) C(45) C(44) -33.7(15)
C(48) Fe(1) C(45) C(46) 83.9(17)
C(48) Fe(1) C(45) C(51) -160(2)
C(46) Fe(1) C(47) C(48) 115(2)
C(46) Fe(1) C(47) C(52) -119(2)
C(47) Fe(1) C(46) C(45) -114(2)
C(47) Fe(1) C(46) C(50) 122(2)
C(46) Fe(1) C(48) C(44) 79.4(16)
C(46) Fe(1) C(48) C(47) -41.6(15)
C(46) Fe(1) C(48) C(53) -157(2)
C(48) Fe(1) C(46) C(45) -76.0(16)
C(48) Fe(1) C(46) C(47) 38.0(14)
C(48) Fe(1) C(46) C(50) 160(2)
C(47) Fe(1) C(48) C(44) 121(2)
C(47) Fe(1) C(48) C(53) -115(2)
C(48) Fe(1) C(47) C(46) -115(2)
C(48) Fe(1) C(47) C(52) 126(2)
C(4) N(1) C(11) C(12) -1(4)
C(11) N(1) C(4) Fe(1) -175(3)
C(11) N(1) C(4) N(2) 7(6)
C(4) N(1) C(33) C(32) -27(5)
C(4) N(1) C(33) C(34) 149(3)
C(33) N(1) C(4) Fe(1) -20(5)
C(33) N(1) C(4) N(2) 163(4)
C(11) N(1) C(33) C(32) 129(4)
C(11) N(1) C(33) C(34) -56(5)
C(33) N(1) C(11) C(12) -154(4)
C(4) N(2) C(12) C(11) 11(6)
C(12) N(2) C(4) Fe(1) 172(4)
C(12) N(2) C(4) N(1) -10(6)
C(4) N(2) C(38) C(39) -95(7)
C(4) N(2) C(38) C(43) 70(8)
C(38) N(2) C(4) Fe(1) -21(11)
C(38) N(2) C(4) N(1) 156(5)
C(12) N(2) C(38) C(39) 73(8)
C(12) N(2) C(38) C(43) -122(4)
C(38) N(2) C(12) C(11) -160(4)
Fe(1) C(1) C(32) C(33) 61(2)
Fe(1) C(1) C(32) C(37) -120(2)
N(1) C(11) C(12) N(2) -5(4)
C(1) C(32) C(33) N(1) -6(4)
C(1) C(32) C(33) C(34) 179(2)
C(1) C(32) C(37) C(36) -179(2)
C(33) C(32) C(37) C(36) -0(4)
C(37) C(32) C(33) N(1) 175(2)
C(37) C(32) C(33) C(34) 0(4)
N(1) C(33) C(34) C(10) -8(5)
N(1) C(33) C(34) C(35) -176(2)
C(32) C(33) C(34) C(10) 168(4)
C(32) C(33) C(34) C(35) -0(4)
C(10) C(34) C(35) C(36) -170(3)
C(33) C(34) C(35) C(36) 0(4)
C(34) C(35) C(36) C(9) -175(3)
C(34) C(35) C(36) C(37) -0(4)
C(9) C(36) C(37) C(32) 176(3)
C(35) C(36) C(37) C(32) 0(4)
N(2) C(38) C(39) C(19) 2(7)
N(2) C(38) C(39) C(40) 164(6)
N(2) C(38) C(43) C(21) 20(6)
N(2) C(38) C(43) C(42) -167(5)
C(39) C(38) C(43) C(21) -173(3)
C(39) C(38) C(43) C(42) -0(5)
C(43) C(38) C(39) C(19) -161(3)
C(43) C(38) C(39) C(40) 0(5)
C(19) C(39) C(40) C(41) 163(3)
C(38) C(39) C(40) C(41) -0(5)
C(39) C(40) C(41) C(20) 164(3)
C(39) C(40) C(41) C(42) 0(5)
C(20) C(41) C(42) C(43) -166(3)
C(40) C(41) C(42) C(43) 0(5)
C(41) C(42) C(43) C(21) 174(3)
C(41) C(42) C(43) C(38) -0(5)
Fe(1) C(44) C(45) C(46) -55.5(19)
Fe(1) C(44) C(45) C(51) 125(3)
Fe(1) C(44) C(48) C(47) 53(2)
Fe(1) C(44) C(48) C(53) -127(3)
C(45) C(44) C(48) Fe(1) -53(2)
C(45) C(44) C(48) C(47) -0(3)
C(45) C(44) C(48) C(53) -180(3)
C(48) C(44) C(45) Fe(1) 55(2)
C(48) C(44) C(45) C(46) 0(3)
C(48) C(44) C(45) C(51) -180(3)
C(49) C(44) C(45) Fe(1) -125(3)
C(49) C(44) C(45) C(46) -180(3)
C(49) C(44) C(45) C(51) 0(5)
C(49) C(44) C(48) Fe(1) 127(3)
C(49) C(44) C(48) C(47) -180(3)
C(49) C(44) C(48) C(53) 0(5)
Fe(1) C(45) C(46) C(47) -66.0(19)
Fe(1) C(45) C(46) C(50) 114(3)
C(44) C(45) C(46) Fe(1) 66(2)
C(44) C(45) C(46) C(47) -0(3)
C(44) C(45) C(46) C(50) -180(3)
C(51) C(45) C(46) Fe(1) -114(3)
C(51) C(45) C(46) C(47) 180(3)
C(51) C(45) C(46) C(50) 0(5)
Fe(1) C(46) C(47) C(48) -69(2)
Fe(1) C(46) C(47) C(52) 110(3)
C(45) C(46) C(47) Fe(1) 70(2)
C(45) C(46) C(47) C(48) 0(3)
C(50) C(46) C(47) Fe(1) -111(3)
C(50) C(46) C(47) C(48) 180(3)
C(50) C(46) C(47) C(52) -0(5)
Fe(1) C(47) C(48) C(44) -60(2)
Fe(1) C(47) C(48) C(53) 120(3)
C(46) C(47) C(48) Fe(1) 60.2(19)
C(46) C(47) C(48) C(44) -0(3)
C(46) C(47) C(48) C(53) 180(3)
C(52) C(47) C(48) Fe(1) -120(3)
C(52) C(47) C(48) C(44) -180(3)
C(52) C(47) C(48) C(53) -0(5)
