#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/17/7011796.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_7011796
loop_
_publ_author_name
'Mochida, Tomoyuki'
'Yamazaki, Shizue'
_publ_section_title
;
 Mono- and diferrocenyl complexes with electron-accepting moieties
 formed by the reaction of ferrocenylalkynes with tetracyanoethylene
;
_journal_issue                   18
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3559
_journal_paper_doi               10.1039/b204168e
_journal_year                    2002
_chemical_formula_moiety         'C33 H18 Fe2 N6 '
_chemical_formula_sum            'C33 H18 Fe2 N6'
_chemical_formula_weight         610.24
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                106.062(12)
_cell_angle_beta                 99.238(12)
_cell_angle_gamma                91.081(10)
_cell_formula_units_Z            2
_cell_length_a                   7.570(4)
_cell_length_b                   13.463(7)
_cell_length_c                   13.906(8)
_cell_measurement_reflns_used    4806
_cell_measurement_temperature    93.1
_cell_measurement_theta_max      13.7
_cell_measurement_theta_min      1.5
_cell_volume                     1341.2(13)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 2.00'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR97
_diffrn_detector_area_resol_mean 14.62
_diffrn_measured_fraction_theta_full 0.9759
_diffrn_measured_fraction_theta_max 0.9759
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.051
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14598
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.116
_exptl_absorpt_correction_T_max  0.925
_exptl_absorpt_correction_T_min  0.724
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue-black
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             620.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.22
_refine_diff_density_min         -1.73
_refine_ls_extinction_coef       157.2(48)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     389
_refine_ls_number_reflns         5994
_refine_ls_R_factor_gt           0.0800
_refine_ls_shift/su_max          0.0090
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.007Fo² + 1.000σ²(Fo)]/(4Fo²)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2440
_reflns_number_gt                4445
_reflns_number_total             5993
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            b204168e.txt
_cod_data_source_block
'_Dicyano-ferrocenyl-ferrocenylethynyl-hexa-dienedinitrile'
_cod_original_cell_volume        1341.2(12)
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C33 H18 Fe2 N6 '
_cod_database_code               7011796
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-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
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.50800(9) 0.37468(5) 0.79137(5) 0.0180(2) Uani 1.00 1 d . . .
Fe2 Fe 0.95695(10) 0.30278(6) 0.34795(7) 0.0284(2) Uani 1.00 1 d . . .
N1 N 0.9641(7) 0.3601(4) 1.0268(4) 0.0306(12) Uani 1.00 1 d . . .
N2 N 1.1081(6) 0.0659(3) 0.8454(4) 0.0283(12) Uani 1.00 1 d . . .
N4 N 0.6858(8) -0.0657(5) 0.4688(4) 0.045(2) Uani 1.00 1 d . . .
N3 N 0.5750(7) 0.0153(4) 0.7809(4) 0.0347(13) Uani 1.00 1 d . . .
N5 N 0.6286(7) -0.2093(4) 0.9117(4) 0.0348(13) Uani 1.00 1 d . . .
N6 N 0.8517(7) 0.1169(4) 1.0273(5) 0.038(2) Uani 1.00 1 d . . .
C5 C 0.6286(7) 0.3462(4) 0.6668(4) 0.0225(12) Uani 1.00 1 d . . .
C9 C 0.2373(7) 0.3529(4) 0.7668(4) 0.0251(13) Uani 1.00 1 d . . .
C31 C 0.5797(8) -0.0155(4) 0.9893(4) 0.0258(13) Uani 1.00 1 d . . .
C6 C 0.4234(7) 0.2671(4) 0.8597(4) 0.0241(13) Uani 1.00 1 d . . .
C21 C 0.8353(7) 0.2443(4) 0.7623(4) 0.0208(12) Uani 1.00 1 d . . .
C26 C 0.9508(7) 0.3023(4) 0.9469(4) 0.0224(12) Uani 1.00 1 d . . .
C7 C 0.4132(7) 0.3698(4) 0.9224(4) 0.0244(13) Uani 1.00 1 d . . .
C3 C 0.6526(7) 0.5058(4) 0.7875(5) 0.0269(13) Uani 1.00 1 d . . .
C24 C 0.9695(7) 0.1999(4) 0.5197(4) 0.0262(13) Uani 1.00 1 d . . .
C1 C 0.7523(6) 0.3396(4) 0.7538(4) 0.0197(12) Uani 1.00 1 d . . .
C15 C 1.0086(8) 0.1518(4) 0.3366(4) 0.029(1) Uani 1.00 1 d . . .
C8 C 0.2959(7) 0.4225(4) 0.8647(4) 0.0266(13) Uani 1.00 1 d . . .
C12 C 1.1850(7) 0.2950(5) 0.4452(5) 0.032(2) Uani 1.00 1 d . . .
C30 C 0.7067(8) -0.0061(5) 0.5492(5) 0.031(1) Uani 1.00 1 d . . .
C19 C 0.7766(8) 0.3310(5) 0.2315(5) 0.037(2) Uani 1.00 1 d . . .
C25 C 0.9305(6) 0.2285(4) 0.8477(4) 0.0196(11) Uani 1.00 1 d . . .
C10 C 0.3143(7) 0.2574(4) 0.7624(4) 0.0245(13) Uani 1.00 1 d . . .
C2 C 0.7674(7) 0.4397(4) 0.8292(4) 0.0231(12) Uani 1.00 1 d . . .
C28 C 0.7289(7) 0.0682(4) 0.6473(4) 0.0255(13) Uani 1.00 1 d . . .
C4 C 0.5670(7) 0.4489(4) 0.6884(4) 0.0263(13) Uani 1.00 1 d . . .
C22 C 0.8204(7) 0.1618(4) 0.6635(4) 0.0212(12) Uani 1.00 1 d . . .
C32 C 0.6083(7) -0.1234(4) 0.9464(4) 0.0253(13) Uani 1.00 1 d . . .
C11 C 1.0523(7) 0.2143(4) 0.4388(4) 0.0260(13) Uani 1.00 1 d . . .
C29 C 0.6426(7) 0.0402(4) 0.7227(4) 0.0263(13) Uani 1.00 1 d . . .
C23 C 0.8982(7) 0.1842(4) 0.5867(4) 0.0275(13) Uani 1.00 1 d . . .
C27 C 1.0274(7) 0.1366(4) 0.8460(4) 0.0224(12) Uani 1.00 1 d . . .
C14 C 1.1162(8) 0.1926(5) 0.2790(5) 0.036(2) Uani 1.00 1 d . . .
C33 C 0.7319(8) 0.0574(4) 1.0108(4) 0.029(1) Uani 1.00 1 d . . .
C20 C 0.6897(9) 0.3088(7) 0.3042(6) 0.049(2) Uani 1.00 1 d . . .
C18 C 0.8970(10) 0.4138(5) 0.2703(6) 0.045(2) Uani 1.00 1 d . . .
C13 C 1.2222(8) 0.2784(6) 0.3441(6) 0.040(2) Uani 1.00 1 d . . .
C16 C 0.7609(12) 0.3920(9) 0.4013(6) 0.073(3) Uani 1.00 1 d . . .
C17 C 0.8877(10) 0.4522(6) 0.3703(6) 0.047(2) Uani 1.00 1 d . . .
H6 H 0.4727(7) 0.3976(4) 0.9906(4) 0.029(2) Uiso 1.00 1 c . . .
H7 H 0.2637(7) 0.4919(4) 0.8882(4) 0.032(2) Uiso 1.00 1 c . . .
H5 H 0.4917(7) 0.2151(4) 0.8789(4) 0.031(2) Uiso 1.00 1 c . . .
H9 H 0.2978(7) 0.1972(4) 0.7059(4) 0.028(2) Uiso 1.00 1 c . . .
H1 H 0.8397(7) 0.4582(4) 0.8948(4) 0.027(2) Uiso 1.00 1 c . . .
H2 H 0.6382(7) 0.5764(4) 0.8202(5) 0.033(2) Uiso 1.00 1 c . . .
H8 H 0.1589(7) 0.3685(4) 0.7131(4) 0.030(2) Uiso 1.00 1 c . . .
H3 H 0.4817(7) 0.4744(4) 0.6447(4) 0.033(2) Uiso 1.00 1 c . . .
H4 H 0.5949(7) 0.2926(4) 0.6052(4) 0.028(2) Uiso 1.00 1 c . . .
H14 H 0.7306(12) 0.4031(9) 0.4670(6) 0.098(5) Uiso 1.00 1 c . . .
H15 H 0.9576(10) 0.5119(6) 0.4135(6) 0.057(3) Uiso 1.00 1 c . . .
H16 H 0.9741(10) 0.4396(5) 0.2339(6) 0.056(2) Uiso 1.00 1 c . . .
H17 H 0.7546(8) 0.2927(5) 0.1617(5) 0.045(2) Uiso 1.00 1 c . . .
H18 H 0.6038(9) 0.2531(7) 0.2950(6) 0.062(3) Uiso 1.00 1 c . . .
H13 H 0.9242(8) 0.0936(4) 0.3111(4) 0.036(2) Uiso 1.00 1 c . . .
H12 H 1.1142(8) 0.1670(5) 0.2079(5) 0.049(2) Uiso 1.00 1 c . . .
H11 H 1.3077(8) 0.3182(6) 0.3247(6) 0.055(3) Uiso 1.00 1 c . . .
H10 H 1.2367(7) 0.3487(5) 0.5039(5) 0.038(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 0.006 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)
;
Fe Fe 0.349 0.972
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 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_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
C5 . Fe1 . C9 . 117.1(2) yes
C5 . Fe1 . C6 . 127.3(2) yes
C9 . Fe1 . C6 . 68.1(2) yes
C5 . Fe1 . C7 . 165.6(2) yes
C9 . Fe1 . C7 . 68.2(2) yes
C6 . Fe1 . C7 . 40.1(2) yes
C5 . Fe1 . C3 . 68.5(2) yes
C9 . Fe1 . C3 . 125.8(2) yes
C6 . Fe1 . C3 . 154.9(2) yes
C7 . Fe1 . C3 . 120.5(2) yes
C5 . Fe1 . C1 . 41.2(2) yes
C9 . Fe1 . C1 . 152.2(2) yes
C6 . Fe1 . C1 . 108.9(2) yes
C7 . Fe1 . C1 . 128.4(2) yes
C3 . Fe1 . C1 . 68.8(2) yes
C5 . Fe1 . C8 . 151.6(2) yes
C9 . Fe1 . C8 . 40.7(2) yes
C6 . Fe1 . C8 . 67.8(2) yes
C7 . Fe1 . C8 . 40.5(2) yes
C3 . Fe1 . C8 . 107.9(2) yes
C5 . Fe1 . C10 . 106.3(2) yes
C9 . Fe1 . C10 . 40.6(2) yes
C6 . Fe1 . C10 . 40.8(2) yes
C7 . Fe1 . C10 . 68.3(2) yes
C3 . Fe1 . C10 . 162.9(2) yes
C5 . Fe1 . C2 . 69.2(2) yes
C9 . Fe1 . C2 . 163.9(2) yes
C6 . Fe1 . C2 . 121.3(2) yes
C7 . Fe1 . C2 . 109.6(2) yes
C3 . Fe1 . C2 . 40.3(2) yes
C5 . Fe1 . C4 . 41.1(2) yes
C9 . Fe1 . C4 . 106.0(2) yes
C6 . Fe1 . C4 . 164.3(2) yes
C7 . Fe1 . C4 . 152.9(2) yes
C3 . Fe1 . C4 . 40.2(2) yes
C1 . Fe1 . C8 . 166.0(2) yes
C1 . Fe1 . C10 . 118.8(2) yes
C8 . Fe1 . C10 . 68.4(2) yes
C1 . Fe1 . C2 . 41.5(2) yes
C8 . Fe1 . C2 . 127.4(2) yes
C10 . Fe1 . C2 . 154.8(2) yes
C1 . Fe1 . C4 . 69.1(2) yes
C8 . Fe1 . C4 . 117.9(2) yes
C10 . Fe1 . C4 . 125.4(2) yes
C2 . Fe1 . C4 . 68.3(2) yes
C15 . Fe2 . C12 . 69.5(2) yes
C15 . Fe2 . C19 . 117.2(2) yes
C12 . Fe2 . C19 . 163.6(3) yes
C15 . Fe2 . C11 . 40.8(2) yes
C12 . Fe2 . C11 . 41.5(2) yes
C19 . Fe2 . C11 . 152.6(3) yes
C15 . Fe2 . C14 . 40.8(2) yes
C12 . Fe2 . C14 . 68.7(3) yes
C19 . Fe2 . C14 . 105.9(3) yes
C11 . Fe2 . C14 . 68.3(2) yes
C15 . Fe2 . C20 . 108.1(3) yes
C12 . Fe2 . C20 . 155.9(3) yes
C19 . Fe2 . C20 . 39.5(3) yes
C11 . Fe2 . C20 . 121.1(3) yes
C14 . Fe2 . C20 . 126.1(3) yes
C15 . Fe2 . C18 . 146.4(3) yes
C12 . Fe2 . C18 . 128.3(3) yes
C19 . Fe2 . C18 . 38.0(3) yes
C11 . Fe2 . C18 . 169.4(3) yes
C14 . Fe2 . C18 . 113.1(3) yes
C15 . Fe2 . C13 . 68.3(3) yes
C12 . Fe2 . C13 . 41.1(3) yes
C19 . Fe2 . C13 . 125.1(3) yes
C11 . Fe2 . C13 . 68.5(2) yes
C14 . Fe2 . C13 . 39.8(3) yes
C15 . Fe2 . C16 . 132.7(4) yes
C12 . Fe2 . C16 . 119.5(3) yes
C19 . Fe2 . C16 . 68.2(3) yes
C11 . Fe2 . C16 . 112.5(3) yes
C14 . Fe2 . C16 . 169.2(4) yes
C15 . Fe2 . C17 . 173.7(3) yes
C12 . Fe2 . C17 . 110.8(3) yes
C19 . Fe2 . C17 . 64.3(3) yes
C11 . Fe2 . C17 . 135.5(3) yes
C14 . Fe2 . C17 . 145.4(3) yes
C20 . Fe2 . C18 . 67.3(3) yes
C20 . Fe2 . C13 . 162.0(3) yes
C18 . Fe2 . C13 . 105.4(3) yes
C20 . Fe2 . C16 . 43.7(4) yes
C18 . Fe2 . C16 . 68.3(3) yes
C13 . Fe2 . C16 . 151.0(4) yes
C20 . Fe2 . C17 . 68.8(3) yes
C18 . Fe2 . C17 . 38.3(3) yes
C13 . Fe2 . C17 . 116.4(3) yes
C16 . Fe2 . C17 . 41.3(4) yes
Fe1 . C5 . C1 . 69.3(3) yes
Fe1 . C5 . C4 . 70.3(3) yes
C1 . C5 . C4 . 108.0(5) yes
Fe1 . C9 . C8 . 70.9(3) yes
Fe1 . C9 . C10 . 70.4(3) yes
C8 . C9 . C10 . 109.0(5) yes
C32 . C31 . C33 . 117.1(5) yes
Fe1 . C6 . C7 . 69.9(3) yes
Fe1 . C6 . C10 . 68.2(3) yes
C7 . C6 . C10 . 107.8(5) yes
C1 . C21 . C25 . 126.5(5) yes
C1 . C21 . C22 . 114.0(4) yes
C25 . C21 . C22 . 119.4(4) yes
N1 . C26 . C25 . 178.5(6) yes
Fe1 . C7 . C6 . 70.0(3) yes
Fe1 . C7 . C8 . 68.9(3) yes
C6 . C7 . C8 . 107.8(5) yes
Fe1 . C3 . C2 . 69.2(3) yes
Fe1 . C3 . C4 . 69.1(3) yes
C2 . C3 . C4 . 108.5(5) yes
C11 . C24 . C23 . 177.8(6) yes
Fe1 . C1 . C5 . 69.5(3) yes
Fe1 . C1 . C21 . 122.6(4) yes
C5 . C1 . C21 . 123.8(5) yes
Fe1 . C1 . C2 . 70.3(3) yes
C5 . C1 . C2 . 107.5(4) yes
C21 . C1 . C2 . 128.6(5) yes
Fe2 . C15 . C11 . 68.9(3) yes
Fe2 . C15 . C14 . 69.9(3) yes
C11 . C15 . C14 . 107.0(5) yes
Fe1 . C8 . C9 . 68.4(3) yes
Fe1 . C8 . C7 . 70.6(3) yes
C9 . C8 . C7 . 107.8(5) yes
Fe2 . C12 . C11 . 68.8(3) yes
Fe2 . C12 . C13 . 69.7(3) yes
C11 . C12 . C13 . 105.8(5) yes
N4 . C30 . C28 . 178.7(6) yes
Fe2 . C19 . C20 . 68.6(4) yes
Fe2 . C19 . C18 . 71.8(4) yes
C20 . C19 . C18 . 112.8(7) yes
C21 . C25 . C26 . 123.8(5) yes
C21 . C25 . C27 . 122.3(5) yes
C26 . C25 . C27 . 113.8(4) yes
Fe1 . C10 . C9 . 69.0(3) yes
Fe1 . C10 . C6 . 71.0(3) yes
C9 . C10 . C6 . 107.6(5) yes
Fe1 . C2 . C3 . 70.5(3) yes
Fe1 . C2 . C1 . 68.1(3) yes
C3 . C2 . C1 . 107.7(5) yes
C30 . C28 . C22 . 119.7(5) yes
C30 . C28 . C29 . 116.4(5) yes
C22 . C28 . C29 . 123.8(5) yes
Fe1 . C4 . C5 . 68.6(3) yes
Fe1 . C4 . C3 . 70.7(3) yes
C5 . C4 . C3 . 108.4(5) yes
C21 . C22 . C28 . 121.3(5) yes
C21 . C22 . C23 . 117.9(5) yes
C28 . C22 . C23 . 120.7(5) yes
N5 . C32 . C31 . 179.1(6) yes
Fe2 . C11 . C24 . 124.1(4) yes
Fe2 . C11 . C15 . 70.3(3) yes
C24 . C11 . C15 . 124.1(5) yes
Fe2 . C11 . C12 . 69.7(3) yes
C24 . C11 . C12 . 126.7(5) yes
C15 . C11 . C12 . 109.1(5) yes
N3 . C29 . C28 . 178.1(6) yes
C24 . C23 . C22 . 177.3(6) yes
N2 . C27 . C25 . 178.0(5) yes
Fe2 . C14 . C15 . 69.2(3) yes
Fe2 . C14 . C13 . 69.8(4) yes
C15 . C14 . C13 . 108.7(6) yes
N6 . C33 . C31 . 178.7(6) yes
Fe2 . C20 . C19 . 71.9(4) yes
Fe2 . C20 . C16 . 68.3(4) yes
C19 . C20 . C16 . 105.1(7) yes
Fe2 . C18 . C19 . 70.2(4) yes
Fe2 . C18 . C17 . 68.9(4) yes
C19 . C18 . C17 . 107.5(7) yes
Fe2 . C13 . C12 . 69.1(3) yes
Fe2 . C13 . C14 . 70.4(3) yes
C12 . C13 . C14 . 109.3(5) yes
Fe2 . C16 . C20 . 68.0(4) yes
Fe2 . C16 . C17 . 69.7(4) yes
C20 . C16 . C17 . 102.7(6) yes
Fe2 . C17 . C18 . 72.8(4) yes
Fe2 . C17 . C16 . 69.0(4) yes
C18 . C17 . C16 . 111.9(7) yes
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 . C5 . 2.033(5) yes
Fe1 . C9 . 2.025(6) yes
Fe1 . C6 . 2.081(5) yes
Fe1 . C7 . 2.080(6) yes
Fe1 . C3 . 2.078(5) yes
Fe1 . C1 . 2.031(5) yes
Fe1 . C8 . 2.057(5) yes
Fe1 . C10 . 2.043(5) yes
Fe1 . C2 . 2.061(5) yes
Fe1 . C4 . 2.056(6) yes
Fe2 . C15 . 2.045(6) yes
Fe2 . C12 . 2.039(6) yes
Fe2 . C19 . 2.069(7) yes
Fe2 . C11 . 2.027(6) yes
Fe2 . C14 . 2.055(6) yes
Fe2 . C20 . 2.027(7) yes
Fe2 . C18 . 2.090(7) yes
Fe2 . C13 . 2.047(6) yes
Fe2 . C16 . 2.031(6) yes
Fe2 . C17 . 2.040(7) yes
N1 . C26 . 1.155(7) yes
N2 . C27 . 1.140(7) yes
N4 . C30 . 1.166(7) yes
N3 . C29 . 1.143(8) yes
N5 . C32 . 1.147(7) yes
N6 . C33 . 1.150(8) yes
C5 . C1 . 1.430(7) yes
C5 . C4 . 1.434(7) yes
C9 . C8 . 1.419(7) yes
C9 . C10 . 1.412(7) yes
C31 . C32 . 1.445(8) yes
C31 . C33 . 1.436(8) yes
C6 . C7 . 1.427(7) yes
C6 . C10 . 1.438(8) yes
C21 . C1 . 1.464(7) yes
C21 . C25 . 1.358(7) yes
C21 . C22 . 1.495(7) yes
C26 . C25 . 1.442(7) yes
C7 . C8 . 1.431(8) yes
C3 . C2 . 1.427(7) yes
C3 . C4 . 1.420(8) yes
C24 . C11 . 1.427(8) yes
C24 . C23 . 1.213(8) yes
C1 . C2 . 1.450(7) yes
C15 . C11 . 1.419(8) yes
C15 . C14 . 1.430(8) yes
C12 . C11 . 1.440(8) yes
C12 . C13 . 1.44(1) yes
C30 . C28 . 1.434(7) yes
C19 . C20 . 1.38(1) yes
C19 . C18 . 1.35(1) yes
C25 . C27 . 1.447(7) yes
C28 . C22 . 1.371(8) yes
C28 . C29 . 1.448(8) yes
C22 . C23 . 1.398(8) yes
C14 . C13 . 1.40(1) yes
C20 . C16 . 1.509(13) yes
C18 . C17 . 1.356(11) yes
C16 . C17 . 1.435(13) yes
