#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/93/4309319.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_4309319
loop_
_publ_author_name
'Masaki Horie'
'Yuji Suzaki'
'Kohtaro Osakada'
_publ_contact_author_email       kosakada@res.titech.ac.jp
_publ_contact_author_fax         +81-45-924-5224
_publ_contact_author_name        'Kohtaro Osakada'
_publ_contact_author_phone       +81-45-924-5224
_publ_section_title
;
Chemical and Electrochemical Formation of Pseudorotaxanes Composed of
Alkyl(ferrocenylmethyl)ammmonium and Dibenzo[24]crown-8
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5844
_journal_page_last               5853
_journal_paper_doi               10.1021/ic050215f
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C28 H28 Fe N2 '
_chemical_formula_sum            'C28 H28 Fe N2'
_chemical_formula_weight         448.39
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 102.955(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.9651(11)
_cell_length_b                   13.627(2)
_cell_length_c                   27.819(8)
_cell_measurement_reflns_used    6255
_cell_measurement_temperature    113.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     2203.7(8)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 3.10'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR97
_diffrn_detector_area_resol_mean 28.57
_diffrn_measured_fraction_theta_full 0.9625
_diffrn_measured_fraction_theta_max 0.9625
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.042
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            15928
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.702
_exptl_absorpt_correction_T_max  0.869
_exptl_absorpt_correction_T_min  1.000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             944.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.47
_refine_diff_density_min         -0.37
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     308
_refine_ls_number_reflns         3355
_refine_ls_R_factor_gt           0.0370
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/[0.0001Fo² + 1.4000σ²(Fo) + 0.5000]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0500
_reflns_number_gt                3355
_reflns_number_total             4909
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ic050215fsi20050209_043633_1.cif
_cod_data_source_block           '__szk902'
_cod_original_formula_sum        'C28 H28 Fe N2 '
_cod_database_code               4309319
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
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 0.54387(7) 0.28110(3) -0.13883(2) 0.01670(10) Uani 1.00 1 d . . .
N1 N 0.1391(5) 0.1164(2) -0.23480(10) 0.0237(7) Uani 1.00 1 d . . .
N2 N 0.2397(4) 0.4030(2) -0.03920(9) 0.0200(7) Uani 1.00 1 d . . .
C1 C -0.7012(6) 0.4053(3) -0.33935(13) 0.0333(10) Uani 1.00 1 d . . .
C2 C -0.5151(6) 0.3291(3) -0.32618(11) 0.0236(8) Uani 1.00 1 d . . .
C3 C -0.5449(6) 0.2351(3) -0.34573(12) 0.0260(9) Uani 1.00 1 d . . .
C4 C -0.3747(6) 0.1641(3) -0.33328(11) 0.0252(9) Uani 1.00 1 d . . .
C5 C -0.1691(5) 0.1858(3) -0.30052(11) 0.0218(8) Uani 1.00 1 d . . .
C6 C -0.1385(6) 0.2801(3) -0.28125(13) 0.0304(9) Uani 1.00 1 d . . .
C7 C -0.3083(6) 0.3499(3) -0.29418(13) 0.0307(9) Uani 1.00 1 d . . .
C8 C 0.0203(6) 0.1087(3) -0.28685(13) 0.0279(9) Uani 1.00 1 d . . .
C9 C 0.3499(5) 0.1397(2) -0.22579(12) 0.0207(8) Uani 1.00 1 d . . .
C10 C 0.4868(5) 0.1506(2) -0.17570(11) 0.0201(8) Uani 1.00 1 d . . .
C11 C 0.4038(6) 0.1468(2) -0.13135(12) 0.0228(8) Uani 1.00 1 d . . .
C12 C 0.5916(6) 0.1646(3) -0.09127(12) 0.0259(9) Uani 1.00 1 d . . .
C13 C 0.7909(6) 0.1799(3) -0.11019(12) 0.0256(8) Uani 1.00 1 d . . .
C14 C 0.7270(5) 0.1713(3) -0.16241(11) 0.0218(8) Uani 1.00 1 d . . .
C15 C 0.6748(5) 0.4154(2) -0.11571(11) 0.0196(7) Uani 1.00 1 d . . .
C16 C 0.6287(5) 0.4100(3) -0.16834(11) 0.0215(8) Uani 1.00 1 d . . .
C17 C 0.3932(5) 0.3892(2) -0.18616(11) 0.0207(8) Uani 1.00 1 d . . .
C18 C 0.2872(5) 0.3829(2) -0.14555(11) 0.0176(7) Uani 1.00 1 d . . .
C19 C 0.4604(5) 0.3992(2) -0.10168(11) 0.0181(7) Uani 1.00 1 d . . .
C20 C 0.4347(5) 0.3965(2) -0.05073(11) 0.0195(8) Uani 1.00 1 d . . .
C21 C 0.2421(6) 0.3985(3) 0.01366(11) 0.0220(8) Uani 1.00 1 d . . .
C22 C 0.1110(5) 0.3101(3) 0.02576(11) 0.0202(8) Uani 1.00 1 d . . .
C23 C -0.0668(5) 0.3210(3) 0.04993(11) 0.0239(8) Uani 1.00 1 d . . .
C24 C -0.1820(5) 0.2390(3) 0.06210(12) 0.0268(9) Uani 1.00 1 d . . .
C25 C -0.1227(5) 0.1454(3) 0.05109(11) 0.0250(8) Uani 1.00 1 d . . .
C26 C 0.0589(6) 0.1349(3) 0.02737(13) 0.0278(9) Uani 1.00 1 d . . .
C27 C 0.1725(5) 0.2156(3) 0.01484(11) 0.0245(8) Uani 1.00 1 d . . .
C28 C -0.2450(7) 0.0570(3) 0.0652(1) 0.0377(11) Uani 1.00 1 d . . .
H1 H -0.6445(6) 0.4595(3) -0.35455(13) 0.039(1) Uiso 1.00 1 c . . .
H2 H -0.7454(6) 0.4267(3) -0.31032(13) 0.039(1) Uiso 1.00 1 c . . .
H3 H -0.8306(6) 0.3780(3) -0.36156(13) 0.039(1) Uiso 1.00 1 c . . .
H4 H -0.6848(6) 0.2195(3) -0.36836(12) 0.0305(13) Uiso 1.00 1 c . . .
H5 H -0.3995(6) 0.1001(3) -0.34705(11) 0.0299(13) Uiso 1.00 1 c . . .
H6 H 0.0014(6) 0.2963(3) -0.25878(13) 0.0343(13) Uiso 1.00 1 c . . .
H7 H -0.2825(6) 0.4141(3) -0.28069(13) 0.036(1) Uiso 1.00 1 c . . .
H8 H 0.1282(6) 0.1172(3) -0.30695(13) 0.033(1) Uiso 1.00 1 c . . .
H9 H -0.0473(6) 0.0454(3) -0.29249(13) 0.033(1) Uiso 1.00 1 c . . .
H10 H 0.4213(5) 0.1503(2) -0.25262(12) 0.0259(13) Uiso 1.00 1 c . . .
H11 H 0.2493(6) 0.1347(2) -0.12938(12) 0.0285(13) Uiso 1.00 1 c . . .
H12 H 0.5847(6) 0.1670(3) -0.05751(12) 0.032(1) Uiso 1.00 1 c . . .
H13 H 0.9407(6) 0.1943(3) -0.09132(12) 0.0308(13) Uiso 1.00 1 c . . .
H14 H 0.8257(5) 0.1785(3) -0.18465(11) 0.0266(13) Uiso 1.00 1 c . . .
H15 H 0.1296(5) 0.3693(2) -0.14706(11) 0.0204(12) Uiso 1.00 1 c . . .
H16 H 0.3189(5) 0.3803(2) -0.21983(11) 0.0243(13) Uiso 1.00 1 c . . .
H17 H 0.7397(5) 0.4166(3) -0.18786(11) 0.0263(13) Uiso 1.00 1 c . . .
H18 H 0.8194(5) 0.4283(2) -0.09413(11) 0.0227(12) Uiso 1.00 1 c . . .
H19 H 0.5688(5) 0.3899(2) -0.02504(11) 0.0230(13) Uiso 1.00 1 c . . .
H20 H 0.1740(6) 0.4563(3) 0.02312(11) 0.0265(13) Uiso 1.00 1 c . . .
H21 H 0.3974(6) 0.3942(3) 0.03157(11) 0.0265(13) Uiso 1.00 1 c . . .
H22 H -0.1094(5) 0.3848(3) 0.05835(11) 0.0285(13) Uiso 1.00 1 c . . .
H23 H -0.3047(5) 0.2479(3) 0.07832(12) 0.033(1) Uiso 1.00 1 c . . .
H24 H 0.1041(6) 0.0709(3) 0.01979(13) 0.034(1) Uiso 1.00 1 c . . .
H25 H 0.2956(5) 0.2068(3) -0.00129(11) 0.0302(13) Uiso 1.00 1 c . . .
H26 H -0.4043(7) 0.0608(3) 0.0501(1) 0.047(2) Uiso 1.00 1 c . . .
H27 H -0.1822(7) -0.0010(3) 0.0545(1) 0.047(2) Uiso 1.00 1 c . . .
H28 H -0.2254(7) 0.0554(3) 0.1000(1) 0.047(2) Uiso 1.00 1 c . . .
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)
;
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)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C10 . Fe1 . C11 . 40.97(12) no
C10 . Fe1 . C12 . 68.42(14) no
C11 . Fe1 . C12 . 40.45(13) no
C10 . Fe1 . C13 . 68.46(14) no
C11 . Fe1 . C13 . 68.37(14) no
C12 . Fe1 . C13 . 40.60(12) no
C10 . Fe1 . C14 . 40.81(12) no
C11 . Fe1 . C14 . 68.72(13) no
C12 . Fe1 . C14 . 68.43(13) no
C13 . Fe1 . C14 . 40.67(12) no
C10 . Fe1 . C15 . 161.75(12) no
C11 . Fe1 . C15 . 155.50(13) no
C12 . Fe1 . C15 . 120.35(14) no
C13 . Fe1 . C15 . 106.92(14) no
C14 . Fe1 . C15 . 124.33(13) no
C10 . Fe1 . C16 . 124.98(12) no
C11 . Fe1 . C16 . 162.24(13) no
C12 . Fe1 . C16 . 155.95(14) no
C13 . Fe1 . C16 . 120.87(13) no
C14 . Fe1 . C16 . 107.52(13) no
C10 . Fe1 . C17 . 107.71(13) no
C11 . Fe1 . C17 . 125.49(13) no
C12 . Fe1 . C17 . 162.40(13) no
C13 . Fe1 . C17 . 155.65(12) no
C14 . Fe1 . C17 . 120.65(13) no
C10 . Fe1 . C18 . 120.53(13) no
C11 . Fe1 . C18 . 107.61(13) no
C12 . Fe1 . C18 . 125.39(12) no
C13 . Fe1 . C18 . 162.41(12) no
C14 . Fe1 . C18 . 155.56(12) no
C10 . Fe1 . C19 . 155.73(12) no
C11 . Fe1 . C19 . 120.33(12) no
C12 . Fe1 . C19 . 107.47(13) no
C13 . Fe1 . C19 . 124.95(13) no
C14 . Fe1 . C19 . 161.99(12) no
C15 . Fe1 . C16 . 40.96(12) no
C15 . Fe1 . C17 . 68.79(13) no
C16 . Fe1 . C17 . 40.27(12) no
C15 . Fe1 . C18 . 69.22(12) no
C16 . Fe1 . C18 . 68.20(12) no
C17 . Fe1 . C18 . 40.52(12) no
C15 . Fe1 . C19 . 41.31(12) no
C16 . Fe1 . C19 . 68.65(12) no
C17 . Fe1 . C19 . 68.58(12) no
C18 . Fe1 . C19 . 41.01(12) no
C8 . N1 . C9 . 116.9(3) no
C20 . N2 . C21 . 116.4(3) no
C2 . C1 . H1 . 109.2(4) no
C2 . C1 . H2 . 109.6(4) no
H1 . C1 . H2 . 109.5(5) no
C2 . C1 . H3 . 109.6(4) no
H1 . C1 . H3 . 109.5(5) no
H2 . C1 . H3 . 109.5(5) no
C1 . C2 . C3 . 121.3(3) no
C1 . C2 . C7 . 121.3(3) no
C3 . C2 . C7 . 117.4(3) no
C2 . C3 . C4 . 121.5(3) no
C2 . C3 . H4 . 118.9(4) no
C4 . C3 . H4 . 119.6(4) no
C3 . C4 . C5 . 120.3(3) no
C3 . C4 . H5 . 120.0(4) no
C5 . C4 . H5 . 119.8(4) no
C4 . C5 . C6 . 118.2(3) no
C4 . C5 . C8 . 120.8(3) no
C6 . C5 . C8 . 121.0(3) no
C5 . C6 . C7 . 120.9(3) no
C5 . C6 . H6 . 119.3(4) no
C7 . C6 . H6 . 119.9(4) no
C2 . C7 . C6 . 121.7(3) no
C2 . C7 . H7 . 119.1(4) no
C6 . C7 . H7 . 119.2(4) no
N1 . C8 . C5 . 111.3(3) no
N1 . C8 . H8 . 109.3(4) no
C5 . C8 . H8 . 109.2(4) no
N1 . C8 . H9 . 108.7(4) no
C5 . C8 . H9 . 108.7(4) no
H8 . C8 . H9 . 109.5(5) no
N1 . C9 . C10 . 122.3(3) no
N1 . C9 . H10 . 118.9(4) no
C10 . C9 . H10 . 118.8(4) no
Fe1 . C10 . C9 . 124.3(2) no
Fe1 . C10 . C11 . 69.44(19) no
C9 . C10 . C11 . 126.4(3) no
Fe1 . C10 . C14 . 69.69(18) no
C9 . C10 . C14 . 125.7(3) no
C11 . C10 . C14 . 107.8(3) no
Fe1 . C11 . C10 . 69.59(18) no
Fe1 . C11 . C12 . 69.9(2) no
C10 . C11 . C12 . 108.0(3) no
Fe1 . C11 . H11 . 125.9(3) no
C10 . C11 . H11 . 125.7(4) no
C12 . C11 . H11 . 126.3(4) no
Fe1 . C12 . C11 . 69.61(19) no
Fe1 . C12 . C13 . 69.67(19) no
C11 . C12 . C13 . 108.3(3) no
Fe1 . C12 . H12 . 125.5(4) no
C11 . C12 . H12 . 125.7(4) no
C13 . C12 . H12 . 126.0(4) no
Fe1 . C13 . C12 . 69.73(18) no
Fe1 . C13 . C14 . 69.70(18) no
C12 . C13 . C14 . 108.2(3) no
Fe1 . C13 . H13 . 125.6(3) no
C12 . C13 . H13 . 126.0(4) no
C14 . C13 . H13 . 125.8(4) no
Fe1 . C14 . C10 . 69.51(17) no
Fe1 . C14 . C13 . 69.63(18) no
C10 . C14 . C13 . 107.8(3) no
Fe1 . C14 . H14 . 125.9(3) no
C10 . C14 . H14 . 125.8(4) no
C13 . C14 . H14 . 126.4(4) no
Fe1 . C15 . C16 . 70.02(18) no
Fe1 . C15 . C19 . 69.27(18) no
C16 . C15 . C19 . 107.0(3) no
Fe1 . C15 . H18 . 126.6(3) no
C16 . C15 . H18 . 126.6(4) no
C19 . C15 . H18 . 126.5(4) no
Fe1 . C16 . C15 . 69.02(18) no
Fe1 . C16 . C17 . 69.68(18) no
C15 . C16 . C17 . 108.6(3) no
Fe1 . C16 . H17 . 125.2(3) no
C15 . C16 . H17 . 125.6(4) no
C17 . C16 . H17 . 125.8(4) no
Fe1 . C17 . C16 . 70.05(18) no
Fe1 . C17 . C18 . 69.70(17) no
C16 . C17 . C18 . 108.6(3) no
Fe1 . C17 . H16 . 125.7(3) no
C16 . C17 . H16 . 125.5(4) no
C18 . C17 . H16 . 125.9(4) no
Fe1 . C18 . C17 . 69.79(17) no
Fe1 . C18 . C19 . 69.14(17) no
C17 . C18 . C19 . 107.8(3) no
Fe1 . C18 . H15 . 125.8(3) no
C17 . C18 . H15 . 126.2(4) no
C19 . C18 . H15 . 126.0(4) no
Fe1 . C19 . C15 . 69.42(17) no
Fe1 . C19 . C18 . 69.84(17) no
C15 . C19 . C18 . 108.0(3) no
Fe1 . C19 . C20 . 124.3(2) no
C15 . C19 . C20 . 124.2(3) no
C18 . C19 . C20 . 127.8(3) no
N2 . C20 . C19 . 122.8(3) no
N2 . C20 . H19 . 118.6(4) no
C19 . C20 . H19 . 118.6(4) no
N2 . C21 . C22 . 111.5(3) no
N2 . C21 . H20 . 109.5(4) no
C22 . C21 . H20 . 108.9(4) no
N2 . C21 . H21 . 108.5(4) no
C22 . C21 . H21 . 109.0(4) no
H20 . C21 . H21 . 109.5(4) no
C21 . C22 . C23 . 120.8(3) no
C21 . C22 . C27 . 120.8(3) no
C23 . C22 . C27 . 118.3(3) no
C22 . C23 . C24 . 120.3(3) no
C22 . C23 . H22 . 119.6(4) no
C24 . C23 . H22 . 120.1(4) no
C23 . C24 . C25 . 121.6(3) no
C23 . C24 . H23 . 119.2(4) no
C25 . C24 . H23 . 119.2(4) no
C24 . C25 . C26 . 117.8(3) no
C24 . C25 . C28 . 121.3(3) no
C26 . C25 . C28 . 120.9(3) no
C25 . C26 . C27 . 121.0(3) no
C25 . C26 . H24 . 119.2(4) no
C27 . C26 . H24 . 119.8(4) no
C22 . C27 . C26 . 121.0(3) no
C22 . C27 . H25 . 119.3(4) no
C26 . C27 . H25 . 119.7(4) no
C25 . C28 . H26 . 109.7(4) no
C25 . C28 . H27 . 109.6(4) no
H26 . C28 . H27 . 109.5(5) no
C25 . C28 . H28 . 109.1(4) no
H26 . C28 . H28 . 109.5(5) no
H27 . C28 . H28 . 109.5(5) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 . C10 . 2.043(3) no
Fe1 . C11 . 2.041(3) no
Fe1 . C12 . 2.046(3) no
Fe1 . C13 . 2.045(3) no
Fe1 . C14 . 2.046(3) no
Fe1 . C15 . 2.036(3) no
Fe1 . C16 . 2.050(3) no
Fe1 . C17 . 2.045(3) no
Fe1 . C18 . 2.044(3) no
Fe1 . C19 . 2.034(3) no
N1 . C8 . 1.466(4) no
N1 . C9 . 1.266(4) no
N2 . C20 . 1.277(4) no
N2 . C21 . 1.469(4) no
C1 . C2 . 1.504(5) no
C1 . H1 . 0.950(5) no
C1 . H2 . 0.950(5) no
C1 . H3 . 0.950(8) no
C2 . C3 . 1.388(5) no
C2 . C7 . 1.379(5) no
C3 . C4 . 1.390(5) no
C3 . H4 . 0.950(8) no
C4 . C5 . 1.386(4) no
C4 . H5 . 0.950(5) no
C5 . C6 . 1.388(5) no
C5 . C8 . 1.528(5) no
C6 . C7 . 1.377(5) no
C6 . H6 . 0.950(8) no
C7 . H7 . 0.950(5) no
C8 . H8 . 0.950(6) no
C8 . H9 . 0.950(5) no
C9 . C10 . 1.456(4) no
C9 . H10 . 0.950(5) no
C10 . C11 . 1.430(4) no
C10 . C14 . 1.426(4) no
C11 . C12 . 1.413(5) no
C11 . H11 . 0.950(5) no
C12 . C13 . 1.419(4) no
C12 . H12 . 0.950(5) no
C13 . C14 . 1.421(4) no
C13 . H13 . 0.950(7) no
C14 . H14 . 0.950(6) no
C15 . C16 . 1.430(4) no
C15 . C19 . 1.436(4) no
C15 . H18 . 0.950(8) no
C16 . C17 . 1.410(4) no
C16 . H17 . 0.950(6) no
C17 . C18 . 1.416(4) no
C17 . H16 . 0.950(7) no
C18 . C19 . 1.429(4) no
C18 . H15 . 0.950(4) no
C19 . C20 . 1.460(4) no
C20 . H19 . 0.950(8) no
C21 . C22 . 1.514(4) no
C21 . H20 . 0.950(5) no
C21 . H21 . 0.950(7) no
C22 . C23 . 1.385(4) no
C22 . C27 . 1.391(5) no
C23 . C24 . 1.393(5) no
C23 . H22 . 0.950(5) no
C24 . C25 . 1.376(5) no
C24 . H23 . 0.950(5) no
C25 . C26 . 1.397(4) no
C25 . C28 . 1.506(5) no
C26 . C27 . 1.378(5) no
C26 . H24 . 0.950(5) no
C27 . H25 . 0.950(5) no
C28 . H26 . 0.950(7) no
C28 . H27 . 0.950(6) no
C28 . H28 . 0.950(6) no
Fe1 . C12 . 2.046(3) no
Fe1 . C20 . 3.101(3) no
Fe1 . H12 . 2.710(3) no
N2 . C18 . 3.047(4) no
N2 . C19 . 2.405(4) no
N2 . C21 . 1.469(4) no
N2 . H15 . 2.960(4) no
N2 . H19 . 1.922(4) no
N2 . H21 . 1.986(4) no
C1 . C2 . 1.504(5) no
C1 . H2 . 0.9501(2) no
C2 . H1 . 2.025(5) no
C10 . C12 . 2.299(5) no
C10 . H12 . 3.216(5) no
C11 . C12 . 1.413(5) no
C11 . H12 . 2.113(5) no
C12 . C13 . 1.419(4) no
C12 . C14 . 2.301(4) no
C12 . C15 . 3.541(5) no
C12 . C19 . 3.289(5) no
C12 . C20 . 3.551(5) no
C12 . H11 . 2.119(5) no
C12 . H12 . 0.9499(3) no
C12 . H13 . 2.122(5) no
C12 . H14 . 3.219(4) no
C12 . H19 . 3.600(5) no
C12 . H25 . 3.420(4) no
C13 . H12 . 2.121(4) no
C14 . H12 . 3.217(4) no
C15 . C20 . 2.559(4) no
C18 . C20 . 2.593(4) no
C19 . C20 . 1.460(4) no
C19 . H12 . 3.415(5) no
C20 . C21 . 2.335(4) no
C20 . H12 . 3.269(5) no
C20 . H15 . 2.906(4) no
C20 . H18 . 2.855(4) no
C20 . H19 . 0.9499(2) no
C20 . H21 . 2.350(4) no
C21 . C22 . 1.514(4) no
C21 . C23 . 2.522(4) no
C21 . C27 . 2.527(5) no
C21 . H19 . 2.431(4) no
C21 . H20 . 0.94995(11) no
C21 . H21 . 0.95002(19) no
C21 . H22 . 2.673(4) no
C21 . H25 . 2.675(5) no
C22 . H19 . 3.517(4) no
C22 . H21 . 2.033(4) no
C23 . H21 . 3.091(4) no
C27 . H12 . 3.571(4) no
C27 . H21 . 2.767(5) no
H1 . H2 . 1.5514(3) no
H11 . H12 . 2.530(5) no
H12 . H13 . 2.535(4) no
H12 . H19 . 3.176(5) no
H12 . H25 . 2.631(4) no
H19 . H20 . 3.094(4) no
H19 . H21 . 2.062(4) no
H19 . H25 . 3.130(5) no
H20 . H21 . 1.5512(2) no
H21 . H22 . 3.274(4) no
H21 . H25 . 2.733(5) no
Fe1 . C16 . 2.050(3) no
Fe1 . H16 . 2.711(3) no
N1 . C6 . 2.904(5) no
N1 . H6 . 2.624(5) no
C6 . H16 . 3.184(5) no
C10 . H16 . 3.430(5) no
C13 . C16 . 3.561(5) no
C14 . C16 . 3.303(5) no
C15 . C16 . 1.430(4) no
C15 . H16 . 3.220(5) no
C16 . C17 . 1.410(4) no
C16 . C18 . 2.295(4) no
C16 . C19 . 2.303(4) no
C16 . H14 . 3.432(5) no
C16 . H15 . 3.211(4) no
C16 . H16 . 2.108(4) no
C16 . H17 . 0.95004(17) no
C16 . H18 . 2.136(4) no
C17 . H6 . 3.005(5) no
C17 . H16 . 0.9500(3) no
C18 . H6 . 3.437(5) no
C18 . H16 . 2.117(4) no
C19 . H16 . 3.215(4) no
H6 . H10 . 3.173(5) no
H6 . H15 . 3.189(5) no
H6 . H16 . 2.269(5) no
H10 . H16 . 3.358(4) no
H15 . H16 . 2.534(4) no
H16 . H17 . 2.517(4) no
Fe1 . C12 . 2.046(3) no
Fe1 . H12 . 2.710(3) no
C10 . C12 . 2.299(5) no
C10 . H12 . 3.216(5) no
C11 . C12 . 1.413(5) no
C11 . H12 . 2.113(5) no
C12 . C13 . 1.419(4) no
C12 . C14 . 2.301(4) no
C12 . C15 . 3.541(5) no
C12 . C19 . 3.289(5) no
C12 . H11 . 2.119(5) no
C12 . H12 . 0.9499(3) no
C12 . H13 . 2.122(5) no
C12 . H14 . 3.219(4) no
C12 . H19 . 3.600(5) no
C13 . H12 . 2.121(4) no
C14 . H12 . 3.217(4) no
C19 . H12 . 3.415(5) no
H11 . H12 . 2.530(5) no
H12 . H13 . 2.535(4) no
H12 . H19 . 3.176(5) no
C2 . C6 . 2.407(5) no
C2 . H6 . 3.259(5) no
C22 . C26 . 2.410(5) no
C23 . C26 . 2.757(5) no
C24 . C26 . 2.374(5) no
C24 . H26 . 2.751(5) no
C25 . C26 . 1.397(4) no
C25 . H26 . 2.033(5) no
C26 . C27 . 1.378(5) no
C26 . C28 . 2.525(5) no
C26 . H23 . 3.235(5) no
C26 . H24 . 0.95001(11) no
C26 . H25 . 2.024(4) no
C26 . H26 . 3.137(5) no
C26 . H27 . 2.560(5) no
C26 . H28 . 3.110(5) no
C28 . H26 . 0.95004(18) no
H23 . H26 . 2.694(6) no
H24 . H26 . 3.328(5) no
H26 . H27 . 1.5513(2) no
H26 . H28 . 1.5515(4) no
C12 . C20 . 3.551(5) no
C12 . H12 . 0.9499(3) no
C12 . H25 . 3.420(4) no
C20 . H12 . 3.269(5) no
C27 . H12 . 3.571(4) no
H12 . H25 . 2.631(4) no
C11 . C13 . 2.296(5) no
C11 . H13 . 3.212(5) no
C13 . H11 . 3.214(5) no
C4 . C8 . 2.534(5) no
C4 . H8 . 2.993(5) no
C24 . C28 . 2.513(6) no
C24 . H28 . 2.749(5) no
C28 . H24 . 2.674(5) no
H24 . H28 . 3.295(5) no
C14 . H14 . 0.94997(18) no
C24 . C25 . 1.376(5) no
C25 . H24 . 2.037(5) no
H24 . H25 . 2.320(5) no
C5 . C7 . 2.406(5) no
C5 . H7 . 3.256(5) no
C15 . C17 . 2.305(4) no
C15 . H17 . 2.127(4) no
C17 . H15 . 2.121(4) no
C25 . C27 . 2.415(4) no
C25 . H27 . 2.032(5) no
C27 . H25 . 0.95008(16) no
C15 . H15 . 3.234(4) no
C17 . H17 . 2.111(4) no
C9 . C11 . 2.576(4) no
C9 . H11 . 2.878(4) no
C11 . C19 . 3.535(5) no
C10 . C12 . 2.299(5) no
C10 . H12 . 3.216(5) no
C10 . C18 . 3.549(4) no
C14 . C17 . 3.554(4) no
C14 . H17 . 3.422(5) no
H14 . H17 . 3.284(5) no
C22 . C25 . 2.814(5) no
C22 . H25 . 2.033(4) no
C25 . H22 . 3.269(5) no
Fe1 . C14 . 2.046(3) no
Fe1 . H14 . 2.715(3) no
Fe1 . C15 . 2.036(3) no
Fe1 . H15 . 2.711(3) no
Fe1 . C17 . 2.045(3) no
Fe1 . H17 . 2.711(3) no
Fe1 . C18 . 2.044(3) no
Fe1 . H18 . 2.712(3) no
Fe1 . C14 . 2.046(3) no
Fe1 . H14 . 2.715(3) no
Fe1 . C17 . 2.045(3) no
Fe1 . H17 . 2.711(3) no
Fe1 . C20 . 3.101(3) no
Fe1 . C10 . 2.043(3) no
Fe1 . C11 . 2.041(3) no
Fe1 . C12 . 2.046(3) no
Fe1 . C13 . 2.045(3) no
Fe1 . C14 . 2.046(3) no
Fe1 . C15 . 2.036(3) no
Fe1 . C16 . 2.050(3) no
Fe1 . C17 . 2.045(3) no
Fe1 . C18 . 2.044(3) no
Fe1 . C19 . 2.034(3) no
N1 . C10 . 2.386(4) no
N1 . C11 . 2.985(4) no
C1 . H1 . 0.94995(11) no
C10 . C11 . 1.430(4) no
C10 . C12 . 2.299(5) no
C10 . C13 . 2.300(5) no
C10 . C14 . 1.426(4) no
C10 . C17 . 3.301(5) no
C10 . C18 . 3.549(4) no
C10 . H10 . 2.087(4) no
C10 . H11 . 2.129(4) no
C10 . H12 . 3.216(5) no
C10 . H13 . 3.217(5) no
C10 . H14 . 2.126(4) no
C10 . H16 . 3.430(5) no
C11 . C12 . 1.413(5) no
C11 . C13 . 2.296(5) no
C11 . C14 . 2.307(4) no
C11 . C18 . 3.297(4) no
C11 . C19 . 3.535(5) no
C11 . H10 . 3.399(4) no
C11 . H11 . 0.95003(17) no
C11 . H12 . 2.113(5) no
C11 . H13 . 3.212(5) no
C11 . H14 . 3.224(4) no
C11 . H15 . 3.426(4) no
C12 . C13 . 1.419(4) no
C12 . C14 . 2.301(4) no
C12 . C15 . 3.541(5) no
C12 . C19 . 3.289(5) no
C12 . H11 . 2.119(5) no
C12 . H12 . 0.9499(3) no
C12 . H13 . 2.122(5) no
C12 . H14 . 3.219(4) no
C12 . H19 . 3.600(5) no
C13 . C14 . 1.421(4) no
C13 . C15 . 3.279(5) no
C13 . C16 . 3.561(5) no
C13 . H11 . 3.214(5) no
C13 . H12 . 2.121(4) no
C13 . H13 . 0.95001(18) no
C13 . H14 . 2.128(4) no
C13 . H18 . 3.414(5) no
C14 . C16 . 3.303(5) no
C14 . C17 . 3.554(4) no
C14 . H10 . 2.766(5) no
C14 . H11 . 3.223(4) no
C14 . H12 . 3.217(4) no
C14 . H13 . 2.122(5) no
C14 . H14 . 0.94997(18) no
C14 . H17 . 3.422(5) no
C15 . C16 . 1.430(4) no
C15 . C17 . 2.305(4) no
C15 . C18 . 2.317(4) no
C15 . C19 . 1.436(4) no
C15 . H13 . 3.402(5) no
C15 . H15 . 3.234(4) no
C15 . H16 . 3.220(5) no
C15 . H17 . 2.127(4) no
C15 . H18 . 0.95001(19) no
C15 . H19 . 2.756(4) no
C16 . C17 . 1.410(4) no
C16 . C18 . 2.295(4) no
C16 . C19 . 2.303(4) no
C16 . H14 . 3.432(5) no
C16 . H15 . 3.211(4) no
C16 . H16 . 2.108(4) no
C16 . H17 . 0.95004(17) no
C16 . H18 . 2.136(4) no
C17 . C18 . 1.416(4) no
C17 . C19 . 2.298(4) no
C17 . H15 . 2.121(4) no
C17 . H16 . 0.9500(3) no
C17 . H17 . 2.111(4) no
C17 . H18 . 3.222(5) no
C18 . C19 . 1.429(4) no
C18 . H11 . 3.427(5) no
C18 . H15 . 0.95000(17) no
C18 . H16 . 2.117(4) no
C18 . H17 . 3.210(4) no
C18 . H18 . 3.235(4) no
C18 . H19 . 3.398(4) no
C19 . H12 . 3.415(5) no
C19 . H15 . 2.130(4) no
C19 . H16 . 3.215(4) no
C19 . H17 . 3.220(4) no
C19 . H18 . 2.141(4) no
C19 . H19 . 2.088(4) no
N2 . C18 . 3.047(4) no
N2 . C19 . 2.405(4) no
C1 . C2 . 1.504(5) no
C1 . H2 . 0.9501(2) no
C10 . C12 . 2.299(5) no
C10 . H12 . 3.216(5) no
C11 . C12 . 1.413(5) no
C11 . H12 . 2.113(5) no
C12 . C13 . 1.419(4) no
C12 . C14 . 2.301(4) no
C12 . C15 . 3.541(5) no
C12 . C19 . 3.289(5) no
C12 . C20 . 3.551(5) no
C12 . H12 . 0.9499(3) no
C12 . H25 . 3.420(4) no
C13 . H12 . 2.121(4) no
C14 . H12 . 3.217(4) no
C15 . C20 . 2.559(4) no
C18 . C20 . 2.593(4) no
C19 . C20 . 1.460(4) no
C19 . H12 . 3.415(5) no
C10 . H16 . 3.430(5) no
C13 . C16 . 3.561(5) no
C14 . C16 . 3.303(5) no
C15 . C16 . 1.430(4) no
C15 . H16 . 3.220(5) no
C16 . C17 . 1.410(4) no
C16 . C18 . 2.295(4) no
C16 . C19 . 2.303(4) no
C16 . H16 . 2.108(4) no
C17 . H6 . 3.005(5) no
C17 . H16 . 0.9500(3) no
C18 . H6 . 3.437(5) no
C18 . H16 . 2.117(4) no
C19 . H16 . 3.215(4) no
C10 . C12 . 2.299(5) no
C10 . H12 . 3.216(5) no
C11 . C12 . 1.413(5) no
C11 . H12 . 2.113(5) no
C12 . C13 . 1.419(4) no
C12 . C14 . 2.301(4) no
C12 . C15 . 3.541(5) no
C12 . C19 . 3.289(5) no
C12 . H12 . 0.9499(3) no
C13 . H12 . 2.121(4) no
C14 . H12 . 3.217(4) no
C19 . H12 . 3.415(5) no
C12 . C20 . 3.551(5) no
C20 . H12 . 3.269(5) no
C27 . H12 . 3.571(4) no
C18 . C20 . 2.593(4) no
C20 . H18 . 2.855(4) no
C5 . C9 . 3.379(5) no
C10 . C17 . 3.301(5) no
C11 . H15 . 3.426(4) no
C12 . C20 . 3.551(5) no
C14 . C17 . 3.554(4) no
C14 . H17 . 3.422(5) no
C15 . C18 . 2.317(4) no
C15 . H18 . 0.95001(19) no
C14 . C16 . 3.303(5) no
C16 . H14 . 3.432(5) no
C16 . C18 . 2.295(4) no
C16 . H18 . 2.136(4) no
C14 . C17 . 3.554(4) no
C17 . H17 . 2.111(4) no
C14 . C17 . 3.554(4) no
C18 . H18 . 3.235(4) no
C18 . C19 . 1.429(4) no
C19 . H18 . 2.141(4) no
C17 . C19 . 2.298(4) no
C19 . H17 . 3.220(4) no
C21 . H19 . 2.431(4) no
C22 . C24 . 2.410(4) no
C22 . H24 . 3.264(5) no
C23 . C24 . 1.393(5) no
C23 . C24 . 1.393(5) no
C24 . H23 . 0.95002(16) no
C23 . C25 . 2.417(5) no
C25 . H23 . 2.018(5) no
C23 . C26 . 2.757(5) no
C26 . H23 . 3.235(5) no
C23 . C27 . 2.383(5) no
C28 . H23 . 2.662(6) no
N2 . H15 . 2.960(4) no
N2 . H19 . 1.922(4) no
C2 . H1 . 2.025(5) no
C12 . H11 . 2.119(5) no
C12 . H12 . 0.9499(3) no
C12 . H13 . 2.122(5) no
C12 . H14 . 3.219(4) no
C12 . H19 . 3.600(5) no
C20 . H12 . 3.269(5) no
C20 . H15 . 2.906(4) no
C20 . H18 . 2.855(4) no
C20 . H19 . 0.9499(2) no
C21 . H19 . 2.431(4) no
C22 . H19 . 3.517(4) no
C27 . H12 . 3.571(4) no
H1 . H2 . 1.5514(3) no
H11 . H12 . 2.530(5) no
H12 . H13 . 2.535(4) no
H12 . H19 . 3.176(5) no
H12 . H25 . 2.631(4) no
H19 . H20 . 3.094(4) no
H19 . H21 . 2.062(4) no
H19 . H25 . 3.130(5) no
C6 . H16 . 3.184(5) no
C16 . H14 . 3.432(5) no
C16 . H15 . 3.211(4) no
C16 . H16 . 2.108(4) no
C16 . H17 . 0.95004(17) no
C16 . H18 . 2.136(4) no
H6 . H10 . 3.173(5) no
H6 . H15 . 3.189(5) no
H6 . H16 . 2.269(5) no
H10 . H16 . 3.358(4) no
H15 . H16 . 2.534(4) no
H16 . H17 . 2.517(4) no
C1 . H2 . 0.9501(2) no
C12 . H25 . 3.420(4) no
C21 . H20 . 0.94995(11) no
C21 . H21 . 0.95002(19) no
C21 . H22 . 2.673(4) no
C21 . H25 . 2.675(5) no
H1 . H2 . 1.5514(3) no
H12 . H25 . 2.631(4) no
H19 . H20 . 3.094(4) no
H19 . H21 . 2.062(4) no
H19 . H25 . 3.130(5) no
H20 . H21 . 1.5512(2) no
H21 . H22 . 3.274(4) no
H21 . H25 . 2.733(5) no
N2 . H20 . 1.998(4) no
N2 . H21 . 1.986(4) no
N2 . H25 . 2.865(5) no
C2 . H2 . 2.030(5) no
C12 . H25 . 3.420(4) no
C20 . H20 . 2.955(4) no
C20 . H21 . 2.350(4) no
C20 . H25 . 3.126(5) no
C21 . H20 . 0.94995(11) no
C21 . H21 . 0.95002(19) no
C21 . H22 . 2.673(4) no
C21 . H25 . 2.675(5) no
C22 . H20 . 2.031(5) no
C22 . H21 . 2.033(4) no
C22 . H22 . 2.030(4) no
C22 . H23 . 3.261(4) no
C22 . H24 . 3.264(5) no
C22 . H25 . 2.033(4) no
C23 . H20 . 2.549(5) no
C23 . H21 . 3.091(4) no
C23 . H22 . 0.94993(11) no
C23 . H23 . 2.033(4) no
C23 . H25 . 3.241(4) no
C24 . H22 . 2.042(5) no
C24 . H23 . 0.95002(16) no
C24 . H24 . 3.232(5) no
C24 . H26 . 2.751(5) no
C24 . H27 . 3.276(6) no
C24 . H28 . 2.749(5) no
C25 . H22 . 3.269(5) no
C25 . H23 . 2.018(5) no
C25 . H24 . 2.037(5) no
C25 . H25 . 3.268(4) no
C25 . H26 . 2.033(5) no
C25 . H27 . 2.032(5) no
C25 . H28 . 2.027(5) no
C26 . H23 . 3.235(5) no
C26 . H24 . 0.95001(11) no
C26 . H25 . 2.024(4) no
C26 . H26 . 3.137(5) no
C26 . H27 . 2.560(5) no
C26 . H28 . 3.110(5) no
C27 . H20 . 3.287(5) no
C27 . H21 . 2.767(5) no
C27 . H22 . 3.244(5) no
C27 . H24 . 2.025(5) no
C27 . H25 . 0.95008(16) no
C28 . H23 . 2.662(6) no
C28 . H24 . 2.674(5) no
C28 . H26 . 0.95004(18) no
C28 . H27 . 0.95001(11) no
C28 . H28 . 0.9501(3) no
H12 . H25 . 2.631(4) no
H20 . H21 . 1.5512(2) no
H20 . H22 . 2.347(4) no
H20 . H25 . 3.572(5) no
H21 . H22 . 3.274(4) no
H21 . H25 . 2.733(5) no
H22 . H23 . 2.332(5) no
H23 . H26 . 2.694(6) no
H23 . H27 . 3.562(6) no
H23 . H28 . 2.709(6) no
H24 . H25 . 2.320(5) no
H24 . H26 . 3.328(5) no
H24 . H27 . 2.355(5) no
H24 . H28 . 3.295(5) no
H26 . H27 . 1.5513(2) no
H26 . H28 . 1.5515(4) no
H27 . H28 . 1.5514(3) no
C1 . H3 . 0.95006(17) no
H1 . H3 . 1.55138(18) no
H19 . H20 . 3.094(4) no
H23 . H26 . 2.694(6) no
H23 . H27 . 3.562(6) no
