#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/52/7115295.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_7115295
loop_
_publ_author_name
'Masahiro Kamitani'
'Masaki Ito'
'Masumi Itazaki'
'Hiroshi Nakazawa'
_publ_section_title
;
 Effective dehydrogenation of 2-pyridylmethanol derivatives catalyzed by
 an iron complex
;
_journal_name_full               Chem.Commun.
_journal_page_first              7941
_journal_paper_doi               10.1039/C4CC01498G
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C17 H15 Fe N O '
_chemical_formula_sum            'C17 H15 Fe N O'
_chemical_formula_weight         305.16
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 102.863(4)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   15.794(3)
_cell_length_b                   10.620(2)
_cell_length_c                   17.360(4)
_cell_measurement_reflns_used    5540
_cell_measurement_temperature    200.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      4.0
_cell_volume                     2838.8(10)
_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    SIR92
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.047
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13634
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.055
_exptl_absorpt_correction_T_max  0.900
_exptl_absorpt_correction_T_min  0.704
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1264.00
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.49
_refine_diff_density_min         -0.56
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     241
_refine_ls_number_reflns         3212
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0002Fo² + 1.0000σ(Fo²)]/(4Fo²)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0837
_reflns_number_gt                2612
_reflns_number_total             3212
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c4cc01498g2.cif
_cod_data_source_block           '__2011-159_KAM1805_120323'
_cod_original_formula_sum        'C17 H15 Fe N O '
_cod_database_code               7115295
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-Y,1/2+Z
5 1/2+X,1/2+Y,+Z
6 1/2-X,1/2+Y,1/2-Z
7 1/2-X,1/2-Y,-Z
8 1/2+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 0.31040(2) 0.23495(3) 0.66103(2) 0.01999(7) Uani 1.00 1 d
O(1) O 0.37945(12) -0.00827(16) 0.63337(12) 0.0448(5) Uani 1.00 1 d
N(1) N 0.18487(11) 0.18935(17) 0.64253(11) 0.0254(4) Uani 1.00 1 d
C(1) C 0.30156(15) 0.4355(2) 0.65365(15) 0.0303(6) Uani 1.00 1 d
C(2) C 0.29022(17) 0.3834(2) 0.57645(15) 0.0367(6) Uani 1.00 1 d
C(3) C 0.36524(18) 0.3162(2) 0.57205(15) 0.0360(6) Uani 1.00 1 d
C(4) C 0.42359(15) 0.3246(2) 0.64732(15) 0.0301(6) Uani 1.00 1 d
C(5) C 0.38413(14) 0.4000(2) 0.69601(14) 0.0261(5) Uani 1.00 1 d
C(6) C 0.15567(15) 0.0736(2) 0.61827(14) 0.0293(5) Uani 1.00 1 d
C(7) C 0.06899(17) 0.0406(2) 0.60139(15) 0.0382(7) Uani 1.00 1 d
C(8) C 0.00800(17) 0.1265(2) 0.60919(18) 0.0459(8) Uani 1.00 1 d
C(9) C 0.03601(17) 0.2451(3) 0.6341(2) 0.0494(8) Uani 1.00 1 d
C(10) C 0.12370(16) 0.2733(2) 0.65052(17) 0.0378(6) Uani 1.00 1 d
C(11) C 0.27507(16) 0.2562(2) 0.82124(14) 0.0317(6) Uani 1.00 1 d
C(12) C 0.2895(2) 0.2414(2) 0.90270(15) 0.0402(7) Uani 1.00 1 d
C(13) C 0.35718(19) 0.1670(2) 0.94242(16) 0.0426(7) Uani 1.00 1 d
C(14) C 0.40911(17) 0.1068(2) 0.90010(15) 0.0384(7) Uani 1.00 1 d
C(15) C 0.39390(15) 0.1220(2) 0.81810(14) 0.0300(6) Uani 1.00 1 d
C(16) C 0.32716(14) 0.1979(2) 0.77603(12) 0.0234(5) Uani 1.00 1 d
C(17) C 0.34836(14) 0.0868(2) 0.64430(14) 0.0282(5) Uani 1.00 1 d
H(1) H 0.2617(16) 0.487(2) 0.6734(15) 0.037(6) Uiso 1.00 1 d
H(2) H 0.2414(16) 0.390(2) 0.5360(17) 0.042(7) Uiso 1.00 1 d
H(3) H 0.3765(19) 0.269(2) 0.5268(18) 0.051(8) Uiso 1.00 1 d
H(4) H 0.4802(18) 0.278(2) 0.6595(16) 0.043(7) Uiso 1.00 1 d
H(5) H 0.4059(14) 0.420(2) 0.7492(14) 0.026(6) Uiso 1.00 1 d
H(6) H 0.1981(14) 0.015(2) 0.6147(13) 0.022(5) Uiso 1.00 1 d
H(7) H 0.0529(17) -0.039(2) 0.5817(16) 0.042(7) Uiso 1.00 1 d
H(8) H -0.0508(18) 0.101(2) 0.5979(16) 0.051(8) Uiso 1.00 1 d
H(9) H 0.003(2) 0.308(3) 0.643(2) 0.074(11) Uiso 1.00 1 d
H(10) H 0.1444(15) 0.353(2) 0.6665(14) 0.030(6) Uiso 1.00 1 d
H(11) H 0.2277(17) 0.305(2) 0.7958(15) 0.039(7) Uiso 1.00 1 d
H(12) H 0.2527(18) 0.282(2) 0.9305(17) 0.048(8) Uiso 1.00 1 d
H(13) H 0.3673(17) 0.155(2) 0.9990(17) 0.051(8) Uiso 1.00 1 d
H(14) H 0.4528(18) 0.053(2) 0.9266(17) 0.047(8) Uiso 1.00 1 d
H(15) H 0.4342(16) 0.078(2) 0.7920(15) 0.039(7) 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)
;
O O 0.011 0.006
;
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
N(1) Fe(1) C(1) 100.54(8) yes
N(1) Fe(1) C(2) 94.46(8) yes
N(1) Fe(1) C(3) 122.33(8) yes
N(1) Fe(1) C(4) 159.79(8) yes
N(1) Fe(1) C(5) 135.25(8) yes
N(1) Fe(1) C(16) 91.08(8) yes
N(1) Fe(1) C(17) 96.96(9) yes
C(1) Fe(1) C(2) 39.00(9) yes
C(1) Fe(1) C(3) 65.26(10) yes
C(1) Fe(1) C(4) 65.44(9) yes
C(1) Fe(1) C(5) 38.40(8) yes
C(1) Fe(1) C(16) 104.44(9) yes
C(1) Fe(1) C(17) 156.42(11) yes
C(2) Fe(1) C(3) 38.50(10) yes
C(2) Fe(1) C(4) 65.41(9) yes
C(2) Fe(1) C(5) 64.74(8) yes
C(2) Fe(1) C(16) 143.41(9) yes
C(2) Fe(1) C(17) 124.15(11) yes
C(3) Fe(1) C(4) 39.63(9) yes
C(3) Fe(1) C(5) 65.37(9) yes
C(3) Fe(1) C(16) 145.78(9) yes
C(3) Fe(1) C(17) 92.00(11) yes
C(4) Fe(1) C(5) 39.11(9) yes
C(4) Fe(1) C(16) 106.16(9) yes
C(4) Fe(1) C(17) 93.32(10) yes
C(5) Fe(1) C(16) 86.24(8) yes
C(5) Fe(1) C(17) 127.71(9) yes
C(16) Fe(1) C(17) 90.84(10) yes
Fe(1) N(1) C(6) 122.02(15) yes
Fe(1) N(1) C(10) 122.22(15) yes
C(6) N(1) C(10) 115.71(19) yes
Fe(1) C(1) C(2) 70.21(13) yes
Fe(1) C(1) C(5) 70.03(12) yes
C(2) C(1) C(5) 107.3(2) yes
Fe(1) C(2) C(1) 70.78(13) yes
Fe(1) C(2) C(3) 70.24(14) yes
C(1) C(2) C(3) 108.6(2) yes
Fe(1) C(3) C(2) 71.27(16) yes
Fe(1) C(3) C(4) 69.02(15) yes
C(2) C(3) C(4) 107.5(2) yes
Fe(1) C(4) C(3) 71.35(15) yes
Fe(1) C(4) C(5) 71.67(14) yes
C(3) C(4) C(5) 107.7(2) yes
Fe(1) C(5) C(1) 71.57(12) yes
Fe(1) C(5) C(4) 69.23(12) yes
C(1) C(5) C(4) 108.9(2) yes
N(1) C(6) C(7) 123.6(2) yes
C(6) C(7) C(8) 120.1(2) yes
C(7) C(8) C(9) 117.6(2) yes
C(8) C(9) C(10) 120.1(2) yes
N(1) C(10) C(9) 123.0(2) yes
C(12) C(11) C(16) 122.4(2) yes
C(11) C(12) C(13) 120.3(2) yes
C(12) C(13) C(14) 119.1(2) yes
C(13) C(14) C(15) 120.2(2) yes
C(14) C(15) C(16) 122.5(2) yes
Fe(1) C(16) C(11) 120.64(15) yes
Fe(1) C(16) C(15) 123.64(18) yes
C(11) C(16) C(15) 115.5(2) yes
Fe(1) C(17) O(1) 175.1(2) yes
Fe(1) C(1) H(1) 126.3(16) no
C(2) C(1) H(1) 127.4(13) no
C(5) C(1) H(1) 125.4(14) no
Fe(1) C(2) H(2) 123.6(17) no
C(1) C(2) H(2) 126.5(19) no
C(3) C(2) H(2) 124.9(19) no
Fe(1) C(3) H(3) 123.4(18) no
C(2) C(3) H(3) 127.7(16) no
C(4) C(3) H(3) 124.8(16) no
Fe(1) C(4) H(4) 120.1(16) no
C(3) C(4) H(4) 121.9(16) no
C(5) C(4) H(4) 130.3(16) no
Fe(1) C(5) H(5) 121.8(14) no
C(1) C(5) H(5) 123.7(14) no
C(4) C(5) H(5) 127.3(14) no
N(1) C(6) H(6) 115.7(13) no
C(7) C(6) H(6) 120.7(13) no
C(6) C(7) H(7) 119.2(17) no
C(8) C(7) H(7) 120.6(17) no
C(7) C(8) H(8) 118.0(18) no
C(9) C(8) H(8) 124.4(18) no
C(8) C(9) H(9) 126(2) no
C(10) C(9) H(9) 114(2) no
N(1) C(10) H(10) 114.9(15) no
C(9) C(10) H(10) 122.1(15) no
C(12) C(11) H(11) 118.4(18) no
C(16) C(11) H(11) 119.2(18) no
C(11) C(12) H(12) 119.4(16) no
C(13) C(12) H(12) 120.3(16) no
C(12) C(13) H(13) 121.1(17) no
C(14) C(13) H(13) 119.9(17) no
C(13) C(14) H(14) 118.9(19) no
C(15) C(14) H(14) 120.8(19) no
C(14) C(15) H(15) 115.8(14) no
C(16) C(15) H(15) 121.7(15) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Fe(1) N(1) 1.9963(17) yes
Fe(1) C(1) 2.137(2) yes
Fe(1) C(2) 2.129(2) yes
Fe(1) C(3) 2.116(2) yes
Fe(1) C(4) 2.085(2) yes
Fe(1) C(5) 2.117(2) yes
Fe(1) C(16) 1.994(2) yes
Fe(1) C(17) 1.731(2) yes
O(1) C(17) 1.157(2) yes
N(1) C(6) 1.347(2) yes
N(1) C(10) 1.345(3) yes
C(1) C(2) 1.424(3) yes
C(1) C(5) 1.399(2) yes
C(2) C(3) 1.400(3) yes
C(3) C(4) 1.424(3) yes
C(4) C(5) 1.407(3) yes
C(6) C(7) 1.380(3) yes
C(7) C(8) 1.356(4) yes
C(8) C(9) 1.373(4) yes
C(9) C(10) 1.383(3) yes
C(11) C(12) 1.390(3) yes
C(11) C(16) 1.402(3) yes
C(12) C(13) 1.383(3) yes
C(13) C(14) 1.374(4) yes
C(14) C(15) 1.399(3) yes
C(15) C(16) 1.397(2) yes
C(1) H(1) 0.96(2) no
C(2) H(2) 0.92(2) no
C(3) H(3) 0.98(3) no
C(4) H(4) 1.00(2) no
C(5) H(5) 0.93(2) no
C(6) H(6) 0.93(2) no
C(7) H(7) 0.92(2) no
C(8) H(8) 0.95(2) no
C(9) H(9) 0.88(3) no
C(10) H(10) 0.92(2) no
C(11) H(11) 0.93(2) no
C(12) H(12) 0.94(3) no
C(13) H(13) 0.97(3) no
C(14) H(14) 0.93(2) no
C(15) H(15) 0.98(2) no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
Fe(1) O(1) 2.8853(18) .
Fe(1) C(6) 2.941(2) .
Fe(1) C(10) 2.942(2) .
Fe(1) C(11) 2.965(2) .
Fe(1) C(15) 3.002(2) .
O(1) Fe(1) 2.8853(18) .
O(1) C(3) 3.599(3) .
O(1) C(6) 3.592(3) .
O(1) C(9) 3.600(3) 5_545
O(1) C(15) 3.453(3) .
O(1) C(16) 3.538(3) .
N(1) C(1) 3.180(2) .
N(1) C(2) 3.030(3) .
N(1) C(7) 2.403(3) .
N(1) C(8) 2.804(3) .
N(1) C(9) 2.397(3) .
N(1) C(11) 3.192(2) .
N(1) C(16) 2.848(2) .
N(1) C(17) 2.796(2) .
C(1) N(1) 3.180(2) .
C(1) C(3) 2.293(3) .
C(1) C(4) 2.283(3) .
C(1) C(10) 3.285(3) .
C(1) C(11) 3.579(3) .
C(1) C(12) 3.599(3) 6_556
C(1) C(16) 3.266(3) .
C(2) N(1) 3.030(3) .
C(2) C(4) 2.278(3) .
C(2) C(5) 2.273(3) .
C(2) C(10) 3.383(4) .
C(2) C(17) 3.416(3) .
C(3) O(1) 3.599(3) .
C(3) C(1) 2.293(3) .
C(3) C(5) 2.286(3) .
C(3) C(6) 3.451(3) 7_556
C(3) C(17) 2.780(3) .
C(4) C(1) 2.283(3) .
C(4) C(2) 2.278(3) .
C(4) C(7) 3.462(3) 5_555
C(4) C(8) 3.590(3) 5_555
C(4) C(15) 3.540(3) 2_656
C(4) C(16) 3.262(3) .
C(4) C(17) 2.786(3) .
C(5) C(2) 2.273(3) .
C(5) C(3) 2.286(3) .
C(5) C(11) 3.419(3) .
C(5) C(16) 2.811(3) .
C(5) C(17) 3.459(3) .
C(6) Fe(1) 2.941(2) .
C(6) O(1) 3.592(3) .
C(6) C(3) 3.451(3) 7_556
C(6) C(8) 2.370(3) .
C(6) C(9) 2.683(3) .
C(6) C(10) 2.279(3) .
C(6) C(17) 2.979(3) .
C(7) N(1) 2.403(3) .
C(7) C(4) 3.462(3) 5_445
C(7) C(9) 2.334(4) .
C(7) C(10) 2.694(3) .
C(8) N(1) 2.804(3) .
C(8) C(4) 3.590(3) 5_445
C(8) C(6) 2.370(3) .
C(8) C(10) 2.388(3) .
C(9) O(1) 3.600(3) 5_455
C(9) N(1) 2.397(3) .
C(9) C(6) 2.683(3) .
C(9) C(7) 2.334(4) .
C(10) Fe(1) 2.942(2) .
C(10) C(1) 3.285(3) .
C(10) C(2) 3.383(4) .
C(10) C(6) 2.279(3) .
C(10) C(7) 2.694(3) .
C(10) C(8) 2.388(3) .
C(10) C(11) 3.373(3) .
C(10) C(16) 3.550(3) .
C(11) Fe(1) 2.965(2) .
C(11) N(1) 3.192(2) .
C(11) C(1) 3.579(3) .
C(11) C(5) 3.419(3) .
C(11) C(10) 3.373(3) .
C(11) C(13) 2.406(3) .
C(11) C(14) 2.753(3) .
C(11) C(15) 2.367(3) .
C(12) C(1) 3.599(3) 6_546
C(12) C(14) 2.377(4) .
C(12) C(15) 2.750(4) .
C(12) C(16) 2.446(3) .
C(13) C(11) 2.406(3) .
C(13) C(15) 2.404(3) .
C(13) C(16) 2.840(3) .
C(14) C(11) 2.753(3) .
C(14) C(12) 2.377(4) .
C(14) C(16) 2.451(3) .
C(15) Fe(1) 3.002(2) .
C(15) O(1) 3.453(3) .
C(15) C(4) 3.540(3) 2_656
C(15) C(11) 2.367(3) .
C(15) C(12) 2.750(4) .
C(15) C(13) 2.404(3) .
C(15) C(17) 2.966(3) .
C(16) O(1) 3.538(3) .
C(16) N(1) 2.848(2) .
C(16) C(1) 3.266(3) .
C(16) C(4) 3.262(3) .
C(16) C(5) 2.811(3) .
C(16) C(10) 3.550(3) .
C(16) C(12) 2.446(3) .
C(16) C(13) 2.840(3) .
C(16) C(14) 2.451(3) .
C(16) C(17) 2.660(3) .
C(17) N(1) 2.796(2) .
C(17) C(2) 3.416(3) .
C(17) C(3) 2.780(3) .
C(17) C(4) 2.786(3) .
C(17) C(5) 3.459(3) .
C(17) C(6) 2.979(3) .
C(17) C(15) 2.966(3) .
C(17) C(16) 2.660(3) .
Fe(1) H(1) 2.81(2) .
Fe(1) H(2) 2.75(2) .
Fe(1) H(2) 3.59(2) 7_556
Fe(1) H(3) 2.78(3) .
Fe(1) H(4) 2.73(3) .
Fe(1) H(5) 2.73(2) .
Fe(1) H(6) 2.94(2) .
Fe(1) H(10) 2.92(2) .
Fe(1) H(11) 3.01(3) .
Fe(1) H(15) 3.13(2) .
O(1) H(2) 3.37(2) 7_556
O(1) H(3) 3.47(3) .
O(1) H(4) 3.42(2) .
O(1) H(6) 2.82(2) .
O(1) H(9) 2.74(3) 5_545
O(1) H(11) 3.04(2) 6_546
O(1) H(12) 3.08(2) 6_546
O(1) H(13) 2.77(3) 4_554
O(1) H(14) 3.12(3) 2_656
O(1) H(15) 2.85(2) .
O(1) H(15) 3.08(2) 2_656
N(1) H(1) 3.39(2) .
N(1) H(2) 3.08(2) .
N(1) H(3) 2.92(3) 7_556
N(1) H(6) 1.94(2) .
N(1) H(7) 3.22(2) .
N(1) H(9) 3.14(3) .
N(1) H(10) 1.92(2) .
N(1) H(11) 2.87(2) .
C(1) H(2) 2.11(2) .
C(1) H(3) 3.25(3) .
C(1) H(4) 3.26(2) .
C(1) H(5) 2.07(2) .
C(1) H(8) 3.23(3) 5_555
C(1) H(10) 2.69(2) .
C(1) H(11) 3.27(2) .
C(2) H(1) 2.14(2) .
C(2) H(2) 3.47(2) 7_556
C(2) H(3) 2.15(3) .
C(2) H(3) 3.26(2) 7_556
C(2) H(4) 3.23(2) .
C(2) H(5) 3.17(2) .
C(2) H(6) 3.53(2) 7_556
C(2) H(8) 3.37(2) 5_555
C(2) H(10) 3.08(2) .
C(3) H(1) 3.22(2) .
C(3) H(2) 2.07(2) .
C(3) H(2) 3.12(2) 7_556
C(3) H(4) 2.13(2) .
C(3) H(5) 3.19(2) .
C(3) H(7) 3.31(2) 5_555
C(3) H(8) 3.29(3) 5_555
C(4) H(1) 3.20(2) .
C(4) H(2) 3.17(2) .
C(4) H(3) 2.14(3) .
C(4) H(4) 3.40(2) 2_656
C(4) H(5) 2.11(2) .
C(4) H(5) 3.06(2) 2_656
C(4) H(7) 2.93(2) 5_555
C(4) H(8) 3.11(3) 5_555
C(4) H(15) 3.46(2) 2_656
C(5) H(1) 2.10(2) .
C(5) H(2) 3.17(2) .
C(5) H(3) 3.23(3) .
C(5) H(4) 2.19(3) .
C(5) H(4) 3.19(2) 2_656
C(5) H(5) 3.25(2) 2_656
C(5) H(8) 3.05(3) 5_555
C(5) H(11) 3.47(3) .
C(6) H(2) 3.45(3) 7_556
C(6) H(3) 2.97(3) 7_556
C(6) H(5) 3.15(2) 6_546
C(6) H(7) 2.00(2) .
C(6) H(8) 3.21(2) .
C(6) H(9) 3.56(3) .
C(6) H(10) 3.09(2) .
C(6) H(11) 3.54(2) 6_546
C(6) H(12) 3.60(3) 6_546
C(7) H(3) 3.26(3) 7_556
C(7) H(4) 3.37(2) 5_445
C(7) H(5) 2.84(2) 6_546
C(7) H(6) 2.02(2) .
C(7) H(7) 3.33(2) 3_556
C(7) H(8) 1.98(3) .
C(7) H(9) 3.16(3) .
C(8) H(3) 3.47(3) 7_556
C(8) H(5) 3.35(2) 6_546
C(8) H(6) 3.21(2) .
C(8) H(7) 1.99(2) .
C(8) H(7) 3.37(2) 3_556
C(8) H(9) 2.02(3) .
C(8) H(10) 3.23(2) .
C(8) H(13) 3.48(2) 8_454
C(9) H(3) 3.38(3) 7_556
C(9) H(7) 3.18(2) .
C(9) H(8) 2.06(2) .
C(9) H(10) 2.03(2) .
C(9) H(13) 3.31(2) 8_454
C(9) H(14) 3.45(2) 6_556
C(10) H(1) 3.11(2) .
C(10) H(2) 3.25(3) .
C(10) H(3) 3.11(3) 7_556
C(10) H(6) 3.10(2) .
C(10) H(8) 3.27(2) .
C(10) H(9) 1.92(3) .
C(10) H(11) 2.71(2) .
C(10) H(14) 3.37(2) 6_556
C(10) H(15) 3.57(2) 6_556
C(11) H(1) 3.52(2) .
C(11) H(1) 2.92(2) 6_546
C(11) H(5) 3.16(2) .
C(11) H(6) 2.96(2) 6_556
C(11) H(7) 3.59(2) 6_556
C(11) H(10) 3.17(2) .
C(11) H(12) 2.02(3) .
C(11) H(13) 3.29(2) .
C(11) H(15) 3.27(2) .
C(12) H(1) 3.03(2) 6_546
C(12) H(6) 2.93(2) 6_556
C(12) H(7) 3.38(2) 6_556
C(12) H(11) 2.01(2) .
C(12) H(12) 3.12(3) 7_557
C(12) H(13) 2.06(2) .
C(12) H(13) 3.48(3) 7_557
C(12) H(14) 3.22(2) .
C(13) H(1) 3.09(2) 6_546
C(13) H(2) 3.39(2) 6_546
C(13) H(7) 3.50(2) 6_556
C(13) H(11) 3.24(2) .
C(13) H(12) 2.03(2) .
C(13) H(12) 3.14(3) 7_557
C(13) H(14) 2.00(3) .
C(13) H(15) 3.26(2) .
C(14) H(1) 3.00(2) 6_546
C(14) H(4) 2.87(3) 2_656
C(14) H(10) 2.99(2) 6_546
C(14) H(12) 3.23(3) .
C(14) H(13) 2.04(3) .
C(14) H(15) 2.02(2) .
C(15) H(1) 2.87(2) 6_546
C(15) H(4) 2.55(2) 2_656
C(15) H(5) 3.40(2) .
C(15) H(10) 2.95(2) 6_546
C(15) H(11) 3.22(2) .
C(15) H(13) 3.28(3) .
C(15) H(14) 2.04(2) .
C(16) H(1) 3.59(2) .
C(16) H(1) 2.88(2) 6_546
C(16) H(4) 3.58(3) .
C(16) H(4) 3.12(2) 2_656
C(16) H(5) 2.75(2) .
C(16) H(10) 3.49(2) .
C(16) H(11) 2.03(2) .
C(16) H(12) 3.28(3) .
C(16) H(14) 3.29(2) .
C(16) H(15) 2.08(2) .
C(17) H(2) 3.15(2) 7_556
C(17) H(3) 2.91(3) .
C(17) H(4) 2.88(2) .
C(17) H(6) 2.44(2) .
C(17) H(11) 3.47(2) 6_546
C(17) H(15) 2.62(2) .
C(17) H(15) 3.37(2) 2_656
H(1) Fe(1) 2.81(2) .
H(1) N(1) 3.39(2) .
H(1) C(2) 2.14(2) .
H(1) C(3) 3.22(2) .
H(1) C(4) 3.20(2) .
H(1) C(5) 2.10(2) .
H(1) C(10) 3.11(2) .
H(1) C(11) 3.52(2) .
H(1) C(11) 2.92(2) 6_556
H(1) C(12) 3.03(2) 6_556
H(1) C(13) 3.09(2) 6_556
H(1) C(14) 3.00(2) 6_556
H(1) C(15) 2.87(2) 6_556
H(1) C(16) 3.59(2) .
H(1) C(16) 2.88(2) 6_556
H(1) H(2) 2.55(3) .
H(1) H(5) 2.47(3) .
H(1) H(10) 2.32(3) .
H(1) H(11) 3.01(3) .
H(1) H(11) 3.41(3) 6_556
H(1) H(12) 3.60(3) 6_556
H(1) H(14) 3.51(3) 6_556
H(1) H(15) 3.42(3) 6_556
H(2) Fe(1) 2.75(2) .
H(2) Fe(1) 3.59(2) 7_556
H(2) O(1) 3.37(2) 7_556
H(2) N(1) 3.08(2) .
H(2) C(1) 2.11(2) .
H(2) C(2) 3.47(2) 7_556
H(2) C(3) 2.07(2) .
H(2) C(3) 3.12(2) 7_556
H(2) C(4) 3.17(2) .
H(2) C(5) 3.17(2) .
H(2) C(6) 3.45(3) 7_556
H(2) C(10) 3.25(3) .
H(2) C(13) 3.39(2) 6_556
H(2) C(17) 3.15(2) 7_556
H(2) H(1) 2.55(3) .
H(2) H(2) 3.26(3) 7_556
H(2) H(3) 2.53(4) .
H(2) H(3) 2.57(3) 7_556
H(2) H(6) 3.15(3) 7_556
H(2) H(10) 3.03(4) .
H(2) H(13) 3.28(3) 6_556
H(3) Fe(1) 2.78(3) .
H(3) O(1) 3.47(3) .
H(3) N(1) 2.92(3) 7_556
H(3) C(1) 3.25(3) .
H(3) C(2) 2.15(3) .
H(3) C(2) 3.26(2) 7_556
H(3) C(4) 2.14(3) .
H(3) C(5) 3.23(3) .
H(3) C(6) 2.97(3) 7_556
H(3) C(7) 3.26(3) 7_556
H(3) C(8) 3.47(3) 7_556
H(3) C(9) 3.38(3) 7_556
H(3) C(10) 3.11(3) 7_556
H(3) C(17) 2.91(3) .
H(3) H(2) 2.53(4) .
H(3) H(2) 2.57(3) 7_556
H(3) H(4) 2.51(3) .
H(3) H(6) 3.38(3) 7_556
H(3) H(7) 3.42(3) 5_555
H(3) H(10) 3.54(4) 7_556
H(3) H(14) 3.49(4) 2_656
H(4) Fe(1) 2.73(3) .
H(4) O(1) 3.42(2) .
H(4) C(1) 3.26(2) .
H(4) C(2) 3.23(2) .
H(4) C(3) 2.13(2) .
H(4) C(4) 3.40(2) 2_656
H(4) C(5) 2.19(3) .
H(4) C(5) 3.19(2) 2_656
H(4) C(7) 3.37(2) 5_555
H(4) C(14) 2.87(3) 2_656
H(4) C(15) 2.55(2) 2_656
H(4) C(16) 3.58(3) .
H(4) C(16) 3.12(2) 2_656
H(4) C(17) 2.88(2) .
H(4) H(3) 2.51(3) .
H(4) H(4) 3.06(3) 2_656
H(4) H(5) 2.62(3) .
H(4) H(5) 2.59(3) 2_656
H(4) H(7) 2.76(4) 5_555
H(4) H(8) 3.59(4) 5_555
H(4) H(14) 3.13(4) 2_656
H(4) H(15) 3.33(4) .
H(4) H(15) 2.56(3) 2_656
H(5) Fe(1) 2.73(2) .
H(5) C(1) 2.07(2) .
H(5) C(2) 3.17(2) .
H(5) C(3) 3.19(2) .
H(5) C(4) 2.11(2) .
H(5) C(4) 3.06(2) 2_656
H(5) C(5) 3.25(2) 2_656
H(5) C(6) 3.15(2) 6_556
H(5) C(7) 2.84(2) 6_556
H(5) C(8) 3.35(2) 6_556
H(5) C(11) 3.16(2) .
H(5) C(15) 3.40(2) .
H(5) C(16) 2.75(2) .
H(5) H(1) 2.47(3) .
H(5) H(4) 2.62(3) .
H(5) H(4) 2.59(3) 2_656
H(5) H(5) 2.97(3) 2_656
H(5) H(6) 3.32(3) 6_556
H(5) H(7) 2.90(3) 6_556
H(5) H(8) 3.44(3) 5_555
H(5) H(11) 3.33(3) .
H(6) Fe(1) 2.94(2) .
H(6) O(1) 2.82(2) .
H(6) N(1) 1.94(2) .
H(6) C(2) 3.53(2) 7_556
H(6) C(7) 2.02(2) .
H(6) C(8) 3.21(2) .
H(6) C(10) 3.10(2) .
H(6) C(11) 2.96(2) 6_546
H(6) C(12) 2.93(2) 6_546
H(6) C(17) 2.44(2) .
H(6) H(2) 3.15(3) 7_556
H(6) H(3) 3.38(3) 7_556
H(6) H(5) 3.32(3) 6_546
H(6) H(7) 2.31(3) .
H(6) H(11) 2.82(3) 6_546
H(6) H(12) 2.75(3) 6_546
H(7) N(1) 3.22(2) .
H(7) C(3) 3.31(2) 5_445
H(7) C(4) 2.93(2) 5_445
H(7) C(6) 2.00(2) .
H(7) C(7) 3.33(2) 3_556
H(7) C(8) 1.99(2) .
H(7) C(8) 3.37(2) 3_556
H(7) C(9) 3.18(2) .
H(7) C(11) 3.59(2) 6_546
H(7) C(12) 3.38(2) 6_546
H(7) C(13) 3.50(2) 6_546
H(7) H(3) 3.42(3) 5_445
H(7) H(4) 2.76(4) 5_445
H(7) H(5) 2.90(3) 6_546
H(7) H(6) 2.31(3) .
H(7) H(7) 3.07(3) 3_556
H(7) H(8) 2.27(4) .
H(7) H(8) 3.18(4) 3_556
H(8) C(1) 3.23(3) 5_445
H(8) C(2) 3.37(2) 5_445
H(8) C(3) 3.29(3) 5_445
H(8) C(4) 3.11(3) 5_445
H(8) C(5) 3.05(3) 5_445
H(8) C(6) 3.21(2) .
H(8) C(7) 1.98(3) .
H(8) C(9) 2.06(2) .
H(8) C(10) 3.27(2) .
H(8) H(4) 3.59(4) 5_445
H(8) H(5) 3.44(3) 5_445
H(8) H(7) 2.27(4) .
H(8) H(7) 3.18(4) 3_556
H(8) H(9) 2.42(4) .
H(8) H(13) 3.22(4) 8_454
H(9) O(1) 2.74(3) 5_455
H(9) N(1) 3.14(3) .
H(9) C(6) 3.56(3) .
H(9) C(7) 3.16(3) .
H(9) C(8) 2.02(3) .
H(9) C(10) 1.92(3) .
H(9) H(8) 2.42(4) .
H(9) H(10) 2.23(4) .
H(9) H(13) 2.93(4) 8_454
H(9) H(14) 3.02(4) 6_556
H(9) H(15) 3.17(4) 6_556
H(10) Fe(1) 2.92(2) .
H(10) N(1) 1.92(2) .
H(10) C(1) 2.69(2) .
H(10) C(2) 3.08(2) .
H(10) C(6) 3.09(2) .
H(10) C(8) 3.23(2) .
H(10) C(9) 2.03(2) .
H(10) C(11) 3.17(2) .
H(10) C(14) 2.99(2) 6_556
H(10) C(15) 2.95(2) 6_556
H(10) C(16) 3.49(2) .
H(10) H(1) 2.32(3) .
H(10) H(2) 3.03(4) .
H(10) H(3) 3.54(4) 7_556
H(10) H(9) 2.23(4) .
H(10) H(11) 2.39(3) .
H(10) H(14) 2.90(3) 6_556
H(10) H(15) 2.86(3) 6_556
H(11) Fe(1) 3.01(3) .
H(11) O(1) 3.04(2) 6_556
H(11) N(1) 2.87(2) .
H(11) C(1) 3.27(2) .
H(11) C(5) 3.47(3) .
H(11) C(6) 3.54(2) 6_556
H(11) C(10) 2.71(2) .
H(11) C(12) 2.01(2) .
H(11) C(13) 3.24(2) .
H(11) C(15) 3.22(2) .
H(11) C(16) 2.03(2) .
H(11) C(17) 3.47(2) 6_556
H(11) H(1) 3.01(3) .
H(11) H(1) 3.41(3) 6_546
H(11) H(5) 3.33(3) .
H(11) H(6) 2.82(3) 6_556
H(11) H(10) 2.39(3) .
H(11) H(12) 2.30(3) .
H(12) O(1) 3.08(2) 6_556
H(12) C(6) 3.60(3) 6_556
H(12) C(11) 2.02(3) .
H(12) C(12) 3.12(3) 7_557
H(12) C(13) 2.03(2) .
H(12) C(13) 3.14(3) 7_557
H(12) C(14) 3.23(3) .
H(12) C(16) 3.28(3) .
H(12) H(1) 3.60(3) 6_546
H(12) H(6) 2.75(3) 6_556
H(12) H(11) 2.30(3) .
H(12) H(12) 2.53(4) 7_557
H(12) H(13) 2.36(3) .
H(12) H(13) 2.56(4) 7_557
H(13) O(1) 2.77(3) 4_555
H(13) C(8) 3.48(2) 8_555
H(13) C(9) 3.31(2) 8_555
H(13) C(11) 3.29(2) .
H(13) C(12) 2.06(2) .
H(13) C(12) 3.48(3) 7_557
H(13) C(14) 2.04(3) .
H(13) C(15) 3.28(3) .
H(13) H(2) 3.28(3) 6_546
H(13) H(8) 3.22(4) 8_555
H(13) H(9) 2.93(4) 8_555
H(13) H(12) 2.36(3) .
H(13) H(12) 2.56(4) 7_557
H(13) H(14) 2.31(4) .
H(14) O(1) 3.12(3) 2_656
H(14) C(9) 3.45(2) 6_546
H(14) C(10) 3.37(2) 6_546
H(14) C(12) 3.22(2) .
H(14) C(13) 2.00(3) .
H(14) C(15) 2.04(2) .
H(14) C(16) 3.29(2) .
H(14) H(1) 3.51(3) 6_546
H(14) H(3) 3.49(4) 2_656
H(14) H(4) 3.13(4) 2_656
H(14) H(9) 3.02(4) 6_546
H(14) H(10) 2.90(3) 6_546
H(14) H(13) 2.31(4) .
H(14) H(14) 2.88(3) 3_657
H(14) H(15) 2.31(4) .
H(15) Fe(1) 3.13(2) .
H(15) O(1) 2.85(2) .
H(15) O(1) 3.08(2) 2_656
H(15) C(4) 3.46(2) 2_656
H(15) C(10) 3.57(2) 6_546
H(15) C(11) 3.27(2) .
H(15) C(13) 3.26(2) .
H(15) C(14) 2.02(2) .
H(15) C(16) 2.08(2) .
H(15) C(17) 2.62(2) .
H(15) C(17) 3.37(2) 2_656
H(15) H(1) 3.42(3) 6_546
H(15) H(4) 3.33(4) .
H(15) H(4) 2.56(3) 2_656
H(15) H(9) 3.17(4) 6_546
H(15) H(10) 2.86(3) 6_546
H(15) H(14) 2.31(4) .
H(15) H(15) 2.79(4) 2_656
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
N(1) Fe(1) C(1) C(2) -84.03(15)
N(1) Fe(1) C(1) C(5) 158.17(15)
C(1) Fe(1) N(1) C(6) 159.50(18)
C(1) Fe(1) N(1) C(10) -17.9(2)
N(1) Fe(1) C(2) C(1) 101.25(14)
N(1) Fe(1) C(2) C(3) -139.79(14)
C(2) Fe(1) N(1) C(6) 120.61(18)
C(2) Fe(1) N(1) C(10) -56.8(2)
N(1) Fe(1) C(3) C(2) 49.62(16)
N(1) Fe(1) C(3) C(4) 167.67(12)
C(3) Fe(1) N(1) C(6) 92.21(19)
C(3) Fe(1) N(1) C(10) -85.2(2)
N(1) Fe(1) C(4) C(3) -31.5(3)
N(1) Fe(1) C(4) C(5) 85.3(2)
C(4) Fe(1) N(1) C(6) 115.4(2)
C(4) Fe(1) N(1) C(10) -62.0(3)
N(1) Fe(1) C(5) C(1) -31.3(2)
N(1) Fe(1) C(5) C(4) -150.72(13)
C(5) Fe(1) N(1) C(6) 178.66(16)
C(5) Fe(1) N(1) C(10) 1.3(2)
N(1) Fe(1) C(16) C(11) -54.62(18)
N(1) Fe(1) C(16) C(15) 130.49(19)
C(16) Fe(1) N(1) C(6) -95.59(18)
C(16) Fe(1) N(1) C(10) 87.0(2)
N(1) Fe(1) C(17) O(1) 172(2)
C(17) Fe(1) N(1) C(6) -4.61(19)
C(17) Fe(1) N(1) C(10) 178.0(2)
C(1) Fe(1) C(2) C(3) 119.0(2)
C(2) Fe(1) C(1) C(5) -117.8(2)
C(1) Fe(1) C(3) C(2) -37.33(13)
C(1) Fe(1) C(3) C(4) 80.73(14)
C(3) Fe(1) C(1) C(2) 36.85(15)
C(3) Fe(1) C(1) C(5) -80.95(16)
C(1) Fe(1) C(4) C(3) -80.24(15)
C(1) Fe(1) C(4) C(5) 36.50(12)
C(4) Fe(1) C(1) C(2) 80.64(16)
C(4) Fe(1) C(1) C(5) -37.16(15)
C(1) Fe(1) C(5) C(4) -119.4(2)
C(5) Fe(1) C(1) C(2) 117.8(2)
C(1) Fe(1) C(16) C(11) 46.55(19)
C(1) Fe(1) C(16) C(15) -128.33(18)
C(16) Fe(1) C(1) C(2) -177.92(14)
C(16) Fe(1) C(1) C(5) 64.28(16)
C(1) Fe(1) C(17) O(1) 34(2)
C(17) Fe(1) C(1) C(2) 53.2(2)
C(17) Fe(1) C(1) C(5) -64.6(2)
C(2) Fe(1) C(3) C(4) 118.1(2)
C(3) Fe(1) C(2) C(1) -119.0(2)
C(2) Fe(1) C(4) C(3) -37.16(14)
C(2) Fe(1) C(4) C(5) 79.57(14)
C(4) Fe(1) C(2) C(1) -80.72(15)
C(4) Fe(1) C(2) C(3) 38.24(14)
C(2) Fe(1) C(5) C(1) 37.99(15)
C(2) Fe(1) C(5) C(4) -81.43(15)
C(5) Fe(1) C(2) C(1) -37.41(14)
C(5) Fe(1) C(2) C(3) 81.55(15)
C(2) Fe(1) C(16) C(11) 44.4(2)
C(2) Fe(1) C(16) C(15) -130.5(2)
C(16) Fe(1) C(2) C(1) 3.4(2)
C(16) Fe(1) C(2) C(3) 122.34(18)
C(2) Fe(1) C(17) O(1) 71(2)
C(17) Fe(1) C(2) C(1) -157.22(14)
C(17) Fe(1) C(2) C(3) -38.27(18)
C(3) Fe(1) C(4) C(5) 116.73(19)
C(4) Fe(1) C(3) C(2) -118.1(2)
C(3) Fe(1) C(5) C(1) 80.63(16)
C(3) Fe(1) C(5) C(4) -38.80(13)
C(5) Fe(1) C(3) C(2) -79.76(14)
C(5) Fe(1) C(3) C(4) 38.30(13)
C(3) Fe(1) C(16) C(11) 113.6(2)
C(3) Fe(1) C(16) C(15) -61.3(2)
C(16) Fe(1) C(3) C(2) -116.41(18)
C(16) Fe(1) C(3) C(4) 1.6(2)
C(3) Fe(1) C(17) O(1) 49(2)
C(17) Fe(1) C(3) C(2) 149.15(14)
C(17) Fe(1) C(3) C(4) -92.79(14)
C(4) Fe(1) C(5) C(1) 119.4(2)
C(5) Fe(1) C(4) C(3) -116.73(19)
C(4) Fe(1) C(16) C(11) 114.70(18)
C(4) Fe(1) C(16) C(15) -60.2(2)
C(16) Fe(1) C(4) C(3) -179.04(14)
C(16) Fe(1) C(4) C(5) -62.30(14)
C(4) Fe(1) C(17) O(1) 9(2)
C(17) Fe(1) C(4) C(3) 89.13(15)
C(17) Fe(1) C(4) C(5) -154.14(14)
C(5) Fe(1) C(16) C(11) 80.67(18)
C(5) Fe(1) C(16) C(15) -94.22(19)
C(16) Fe(1) C(5) C(1) -119.03(16)
C(16) Fe(1) C(5) C(4) 121.54(13)
C(5) Fe(1) C(17) O(1) -11(2)
C(17) Fe(1) C(5) C(1) 152.82(16)
C(17) Fe(1) C(5) C(4) 33.39(18)
C(16) Fe(1) C(17) O(1) -97(2)
C(17) Fe(1) C(16) C(11) -151.60(19)
C(17) Fe(1) C(16) C(15) 33.52(19)
Fe(1) N(1) C(6) C(7) -176.88(19)
Fe(1) N(1) C(10) C(9) 176.7(2)
C(6) N(1) C(10) C(9) -0.9(3)
C(10) N(1) C(6) C(7) 0.7(3)
Fe(1) C(1) C(2) C(3) -60.32(18)
Fe(1) C(1) C(5) C(4) 59.39(16)
C(2) C(1) C(5) Fe(1) -60.65(16)
C(2) C(1) C(5) C(4) -1.3(2)
C(5) C(1) C(2) Fe(1) 60.54(16)
C(5) C(1) C(2) C(3) 0.2(2)
Fe(1) C(2) C(3) C(4) -59.77(17)
C(1) C(2) C(3) Fe(1) 60.66(18)
C(1) C(2) C(3) C(4) 0.9(2)
Fe(1) C(3) C(4) C(5) -62.86(17)
C(2) C(3) C(4) Fe(1) 61.21(18)
C(2) C(3) C(4) C(5) -1.7(2)
Fe(1) C(4) C(5) C(1) -60.84(16)
C(3) C(4) C(5) Fe(1) 62.65(17)
C(3) C(4) C(5) C(1) 1.8(2)
N(1) C(6) C(7) C(8) -0.2(3)
C(6) C(7) C(8) C(9) -0.0(3)
C(7) C(8) C(9) C(10) -0.1(3)
C(8) C(9) C(10) N(1) 0.6(4)
C(12) C(11) C(16) Fe(1) -174.28(19)
C(12) C(11) C(16) C(15) 1.0(3)
C(16) C(11) C(12) C(13) -0.0(3)
C(11) C(12) C(13) C(14) -0.8(4)
C(12) C(13) C(14) C(15) 0.6(4)
C(13) C(14) C(15) C(16) 0.5(3)
C(14) C(15) C(16) Fe(1) 173.90(18)
C(14) C(15) C(16) C(11) -1.2(3)
