#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:10:58 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179097 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/59/4305954.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_4305954
loop_
_publ_author_name
'Chou-Fu Sheu'
'Sébastien Pillet'
'Yen-Chen Lin'
'Szu-Miao Chen'
'I-Jui Hsu'
'Claude Lecomte'
'Yu Wang'
_publ_contact_author             'Yu Wang'
_publ_contact_author_email       wangyu@ntu.edu.tw
_publ_section_title
;
Magnetostructural Relationship in the Spin-Crossover Complex
t-{Fe(abpt)2[N(CN)2]2}: Polymorphism and Disorder Phenomenon
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10866
_journal_page_last               10874
_journal_paper_doi               10.1021/ic800879c
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C28 H20 Fe N18'
_chemical_formula_sum            'C28 H20 Fe N18'
_chemical_formula_weight         664.47
_chemical_name_systematic
'trans-[Fe(abpt)2(N(CN)2)2] (abpt=4-Amino-3,5-bis(pyridin-2-yl)-1,2,4-triazole)'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.724(13)
_cell_angle_beta                 102.270(14)
_cell_angle_gamma                92.256(13)
_cell_formula_units_Z            2
_cell_length_a                   9.5993(16)
_cell_length_b                   9.9887(15)
_cell_length_c                   16.106(2)
_cell_measurement_reflns_used    8489
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      31.40
_cell_measurement_theta_min      3.05
_cell_volume                     1491.7(4)
_computing_cell_refinement       'DENZO (Otwinowski, 1996)'
_computing_data_collection       'COLLECT (Otwinowski, 1996)'
_computing_data_reduction        'SORTAV (Blessing, 1989)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.863
_diffrn_measured_fraction_theta_max 0.863
_diffrn_measurement_device_type  'Oxford Xcalibur CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.060
_diffrn_reflns_av_sigmaI/netI    0.1457
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8489
_diffrn_reflns_theta_full        31.40
_diffrn_reflns_theta_max         31.40
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    0.560
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
Absorption correction were performed using ABSORB (DeTitta,1985)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.929
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         8489
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      0.927
_refine_ls_R_factor_all          0.1894
_refine_ls_R_factor_gt           0.0650
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0464P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1128
_refine_ls_wR_factor_ref         0.1488
_reflns_number_gt                3449
_reflns_number_total             8489
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800879c_si_002_1.cif
_cod_data_source_block           feabpt2_300k
_cod_original_cell_volume        1491.6(4)
_cod_database_code               4305954
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 0.0000 1.0000 0.5000 0.0386(2) Uani 1 2 d S . .
Fe2 Fe 1.0000 0.0000 1.0000 0.0373(2) Uani 1 2 d S . .
N1 N 0.1566(3) 0.9852(3) 0.61957(19) 0.0369(7) Uani 1 1 d . . .
N2 N 0.1827(3) 0.9248(3) 0.45765(19) 0.0397(8) Uani 1 1 d . . .
N3 N 0.2172(3) 0.8849(3) 0.38062(19) 0.0396(8) Uani 1 1 d . . .
N4 N 0.3930(3) 0.8478(3) 0.48453(19) 0.0344(7) Uani 1 1 d . . .
N5 N 0.5246(3) 0.8108(3) 0.5318(2) 0.0416(8) Uani 1 1 d D . .
N6 N 0.5516(4) 0.7460(3) 0.3584(2) 0.0499(9) Uani 1 1 d . . .
N7 N -0.0826(3) 0.7982(3) 0.5001(2) 0.0548(10) Uani 1 1 d D . .
N8 N -0.2295(6) 0.6120(5) 0.5290(3) 0.0655(17) Uani 0.746(7) 1 d PD . .
N9 N -0.3457(10) 0.4107(10) 0.4301(7) 0.128(3) Uani 0.746(7) 1 d PD . .
N8A N -0.1596(6) 0.5694(4) 0.4969(10) 0.0655(17) Uani 0.254(7) 1 d PD . .
N9A N -0.387(2) 0.433(3) 0.447(3) 0.128(3) Uani 0.254(7) 1 d PD . .
N10 N 1.1172(3) 0.1368(3) 1.11420(19) 0.0374(7) Uani 1 1 d . . .
N11 N 1.0368(3) 0.1863(3) 0.95360(19) 0.0389(8) Uani 1 1 d . . .
N12 N 1.0088(3) 0.2314(3) 0.87493(19) 0.0391(8) Uani 1 1 d . . .
N13 N 1.1364(3) 0.3914(3) 0.97309(18) 0.0334(7) Uani 1 1 d . . .
N14 N 1.2216(4) 0.5111(3) 1.0145(2) 0.0465(9) Uani 1 1 d D . .
N15 N 1.1246(4) 0.5694(3) 0.8457(2) 0.0537(9) Uani 1 1 d . . .
N16 N 0.8034(4) 0.0655(3) 1.0210(2) 0.0529(9) Uani 1 1 d D . .
N17 N 0.5665(5) 0.1333(8) 1.0332(5) 0.093(2) Uani 0.633(6) 1 d PDU . .
N18 N 0.4695(9) 0.3524(6) 1.0199(5) 0.0895(19) Uani 0.633(6) 1 d PDU . .
N17A N 0.6129(10) 0.1918(14) 1.0713(7) 0.093(2) Uani 0.367(6) 1 d PDU . .
N18A N 0.4093(9) 0.2805(14) 0.9809(7) 0.0895(19) Uani 0.367(6) 1 d PDU . .
C1 C 0.1363(4) 1.0222(4) 0.6989(3) 0.0458(10) Uani 1 1 d . . .
H1 H 0.0492 1.0551 0.7051 0.059(4) Uiso 1 1 calc R . .
C2 C 0.2391(5) 1.0138(4) 0.7721(3) 0.0545(11) Uani 1 1 d . . .
H2 H 0.2225 1.0412 0.8264 0.059(4) Uiso 1 1 calc R . .
C3 C 0.3669(5) 0.9637(4) 0.7621(3) 0.0566(12) Uani 1 1 d . . .
H3 H 0.4385 0.9568 0.8100 0.059(4) Uiso 1 1 calc R . .
C4 C 0.3884(4) 0.9235(4) 0.6805(2) 0.0449(10) Uani 1 1 d . . .
H4 H 0.4738 0.8880 0.6730 0.059(4) Uiso 1 1 calc R . .
C5 C 0.2824(4) 0.9365(3) 0.6108(2) 0.0349(9) Uani 1 1 d . . .
C6 C 0.2892(4) 0.9030(3) 0.5201(2) 0.0331(8) Uani 1 1 d . . .
C7 C 0.3449(4) 0.8374(3) 0.3979(2) 0.0338(8) Uani 1 1 d . . .
C8 C 0.4184(4) 0.7808(3) 0.3316(2) 0.0345(9) Uani 1 1 d . . .
C9 C 0.3505(4) 0.7663(4) 0.2462(3) 0.0480(10) Uani 1 1 d . . .
H9 H 0.2585 0.7939 0.2299 0.059(4) Uiso 1 1 calc R . .
C10 C 0.4205(5) 0.7105(4) 0.1856(3) 0.0587(12) Uani 1 1 d . . .
H10 H 0.3769 0.7007 0.1276 0.059(4) Uiso 1 1 calc R . .
C11 C 0.5535(5) 0.6698(5) 0.2109(3) 0.0641(13) Uani 1 1 d . . .
H11 H 0.6019 0.6293 0.1710 0.059(4) Uiso 1 1 calc R . .
C12 C 0.6152(5) 0.6899(5) 0.2972(3) 0.0688(14) Uani 1 1 d . . .
H12 H 0.7073 0.6629 0.3142 0.059(4) Uiso 1 1 calc R . .
C13 C -0.1476(4) 0.7011(4) 0.5062(3) 0.0568(12) Uani 1 1 d D . .
C14 C -0.2855(5) 0.5054(4) 0.4748(3) 0.0786(17) Uani 1 1 d D . .
C15 C 1.1520(4) 0.1041(4) 1.1937(2) 0.0458(10) Uani 1 1 d . . .
H15 H 1.1236 0.0182 1.2028 0.062(4) Uiso 1 1 calc R . .
C16 C 1.2289(4) 0.1939(4) 1.2627(3) 0.0552(12) Uani 1 1 d . . .
H16 H 1.2502 0.1691 1.3174 0.062(4) Uiso 1 1 calc R . .
C17 C 1.2735(5) 0.3203(5) 1.2494(3) 0.0643(13) Uani 1 1 d . . .
H17 H 1.3264 0.3814 1.2949 0.062(4) Uiso 1 1 calc R . .
C18 C 1.2391(4) 0.3558(4) 1.1678(2) 0.0510(11) Uani 1 1 d . . .
H18 H 1.2681 0.4408 1.1574 0.062(4) Uiso 1 1 calc R . .
C19 C 1.1599(4) 0.2610(4) 1.1017(2) 0.0353(9) Uani 1 1 d . . .
C20 C 1.1136(4) 0.2830(4) 1.0118(2) 0.0351(9) Uani 1 1 d . . .
C21 C 1.0706(4) 0.3555(3) 0.8885(2) 0.0322(8) Uani 1 1 d . . .
C22 C 1.0688(4) 0.4417(4) 0.8202(2) 0.0356(9) Uani 1 1 d . . .
C23 C 1.0104(4) 0.3884(4) 0.7356(2) 0.0442(10) Uani 1 1 d . . .
H23 H 0.9710 0.2996 0.7207 0.062(4) Uiso 1 1 calc R . .
C24 C 1.0128(5) 0.4720(4) 0.6740(3) 0.0553(12) Uani 1 1 d . . .
H24 H 0.9736 0.4405 0.6164 0.062(4) Uiso 1 1 calc R . .
C25 C 1.0731(5) 0.6012(5) 0.6986(3) 0.0629(13) Uani 1 1 d . . .
H25 H 1.0782 0.6580 0.6579 0.062(4) Uiso 1 1 calc R . .
C26 C 1.1258(5) 0.6452(4) 0.7835(3) 0.0695(15) Uani 1 1 d . . .
H26 H 1.1652 0.7339 0.7993 0.062(4) Uiso 1 1 calc R . .
C27 C 0.6969(4) 0.1111(5) 1.0274(3) 0.0627(13) Uani 1 1 d D . .
C28 C 0.5125(6) 0.2456(6) 1.0215(4) 0.0805(17) Uani 1 1 d D . .
H1N H 0.577(4) 0.787(4) 0.4904(19) 0.059(4) Uiso 1 1 d D . .
H2N H 0.496(4) 0.723(2) 0.543(2) 0.059(4) Uiso 1 1 d D . .
H3N H 1.224(4) 0.579(3) 0.979(2) 0.062(4) Uiso 1 1 d D . .
H4N H 1.322(2) 0.503(4) 1.017(3) 0.062(4) Uiso 1 1 d D . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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'
H H 0.0000 0.0000 '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
N7 Fe1 N7 180.000(1) 2_576 . ?
N7 Fe1 N2 89.22(12) 2_576 . ?
N7 Fe1 N2 90.78(12) . . ?
N7 Fe1 N2 90.78(12) 2_576 2_576 ?
N7 Fe1 N2 89.22(12) . 2_576 ?
N2 Fe1 N2 180.000(1) . 2_576 ?
N7 Fe1 N1 89.14(12) 2_576 2_576 ?
N7 Fe1 N1 90.86(12) . 2_576 ?
N2 Fe1 N1 104.36(11) . 2_576 ?
N2 Fe1 N1 75.64(11) 2_576 2_576 ?
N7 Fe1 N1 90.86(12) 2_576 . ?
N7 Fe1 N1 89.14(12) . . ?
N2 Fe1 N1 75.64(11) . . ?
N2 Fe1 N1 104.36(11) 2_576 . ?
N1 Fe1 N1 180.000(1) 2_576 . ?
N16 Fe2 N16 180.000(1) . 2_757 ?
N16 Fe2 N11 88.92(13) . . ?
N16 Fe2 N11 91.08(13) 2_757 . ?
N16 Fe2 N11 91.08(13) . 2_757 ?
N16 Fe2 N11 88.92(13) 2_757 2_757 ?
N11 Fe2 N11 180.000(1) . 2_757 ?
N16 Fe2 N10 88.76(12) . 2_757 ?
N16 Fe2 N10 91.24(12) 2_757 2_757 ?
N11 Fe2 N10 104.55(11) . 2_757 ?
N11 Fe2 N10 75.45(11) 2_757 2_757 ?
N16 Fe2 N10 91.24(12) . . ?
N16 Fe2 N10 88.76(12) 2_757 . ?
N11 Fe2 N10 75.45(11) . . ?
N11 Fe2 N10 104.55(11) 2_757 . ?
N10 Fe2 N10 180.000(1) 2_757 . ?
C1 N1 C5 118.5(3) . . ?
C1 N1 Fe1 125.0(3) . . ?
C5 N1 Fe1 116.5(2) . . ?
C6 N2 N3 109.0(3) . . ?
C6 N2 Fe1 114.5(3) . . ?
N3 N2 Fe1 136.4(2) . . ?
C7 N3 N2 106.6(3) . . ?
C6 N4 C7 106.4(3) . . ?
C6 N4 N5 124.6(3) . . ?
C7 N4 N5 129.1(3) . . ?
N4 N5 H1N 104(2) . . ?
N4 N5 H2N 101(2) . . ?
H1N N5 H2N 101(3) . . ?
C8 N6 C12 116.1(4) . . ?
C13 N7 Fe1 167.0(4) . . ?
N8A N8 C14 67.3(3) . . ?
N8A N8 C13 67.2(3) . . ?
C14 N8 C13 119.8(4) . . ?
N9A N9 C14 75.8(9) . . ?
N8 N8A C14 67.3(3) . . ?
N8 N8A C13 67.4(3) . . ?
C14 N8A C13 119.9(4) . . ?
N9 N9A C14 75.8(8) . . ?
C15 N10 C19 118.4(3) . . ?
C15 N10 Fe2 125.0(3) . . ?
C19 N10 Fe2 116.7(2) . . ?
C20 N11 N12 109.0(3) . . ?
C20 N11 Fe2 115.0(2) . . ?
N12 N11 Fe2 135.9(2) . . ?
C21 N12 N11 105.7(3) . . ?
C20 N13 C21 105.7(3) . . ?
C20 N13 N14 124.6(3) . . ?
C21 N13 N14 129.5(3) . . ?
N13 N14 H3N 114(2) . . ?
N13 N14 H4N 113(2) . . ?
H3N N14 H4N 88(3) . . ?
C26 N15 C22 116.2(4) . . ?
C27 N16 Fe2 173.2(4) . . ?
N17A N17 C28 72.9(6) . . ?
N17A N17 C27 78.4(9) . . ?
C28 N17 C27 122.6(6) . . ?
N18A N18 C28 65.2(4) . . ?
N17 N17A C28 69.6(6) . . ?
N17 N17A C27 66.1(9) . . ?
C28 N17A C27 113.9(9) . . ?
N18 N18A C28 65.4(4) . . ?
N1 C1 C2 122.9(4) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C3 C2 C1 117.9(4) . . ?
C3 C2 H2 121.0 . . ?
C1 C2 H2 121.0 . . ?
C2 C3 C4 119.7(4) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C5 C4 C3 119.2(4) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
N1 C5 C4 121.8(3) . . ?
N1 C5 C6 112.0(3) . . ?
C4 C5 C6 126.2(3) . . ?
N2 C6 N4 108.4(3) . . ?
N2 C6 C5 121.3(3) . . ?
N4 C6 C5 130.3(3) . . ?
N3 C7 N4 109.6(3) . . ?
N3 C7 C8 123.5(3) . . ?
N4 C7 C8 126.9(3) . . ?
N6 C8 C9 123.0(4) . . ?
N6 C8 C7 116.9(3) . . ?
C9 C8 C7 120.1(3) . . ?
C10 C9 C8 118.9(4) . . ?
C10 C9 H9 120.5 . . ?
C8 C9 H9 120.5 . . ?
C11 C10 C9 119.4(4) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C10 C11 C12 118.2(4) . . ?
C10 C11 H11 120.9 . . ?
C12 C11 H11 120.9 . . ?
N6 C12 C11 124.3(4) . . ?
N6 C12 H12 117.9 . . ?
C11 C12 H12 117.9 . . ?
N7 C13 N8A 147.9(6) . . ?
N7 C13 N8 165.3(5) . . ?
N8A C13 N8 45.4(5) . . ?
N9 C14 N9A 28.5(16) . . ?
N9 C14 N8 173.8(7) . . ?
N9A C14 N8 145.5(16) . . ?
N9 C14 N8A 140.5(8) . . ?
N9A C14 N8A 169.0(16) . . ?
N8 C14 N8A 45.4(5) . . ?
N10 C15 C16 122.2(4) . . ?
N10 C15 H15 118.9 . . ?
C16 C15 H15 118.9 . . ?
C17 C16 C15 119.2(4) . . ?
C17 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
C16 C17 C18 119.5(4) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C17 C18 C19 118.2(4) . . ?
C17 C18 H18 120.9 . . ?
C19 C18 H18 120.9 . . ?
N10 C19 C18 122.6(3) . . ?
N10 C19 C20 112.4(3) . . ?
C18 C19 C20 125.0(3) . . ?
N11 C20 N13 108.9(3) . . ?
N11 C20 C19 120.4(3) . . ?
N13 C20 C19 130.8(3) . . ?
N12 C21 N13 110.7(3) . . ?
N12 C21 C22 123.9(3) . . ?
N13 C21 C22 125.3(3) . . ?
N15 C22 C23 123.8(3) . . ?
N15 C22 C21 116.6(3) . . ?
C23 C22 C21 119.5(3) . . ?
C24 C23 C22 117.5(4) . . ?
C24 C23 H23 121.2 . . ?
C22 C23 H23 121.2 . . ?
C25 C24 C23 119.3(4) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C26 C25 C24 118.9(4) . . ?
C26 C25 H25 120.6 . . ?
C24 C25 H25 120.6 . . ?
N15 C26 C25 124.2(4) . . ?
N15 C26 H26 117.9 . . ?
C25 C26 H26 117.9 . . ?
N16 C27 N17 166.7(6) . . ?
N16 C27 N17A 152.7(6) . . ?
N17 C27 N17A 35.5(5) . . ?
N18A C28 N18 49.3(7) . . ?
N18A C28 N17 136.6(10) . . ?
N18 C28 N17 172.8(8) . . ?
N18A C28 N17A 169.8(10) . . ?
N18 C28 N17A 135.8(10) . . ?
N17 C28 N17A 37.4(6) . . ?
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 N7 2.137(3) 2_576 ?
Fe1 N7 2.137(3) . ?
Fe1 N2 2.140(3) . ?
Fe1 N2 2.140(3) 2_576 ?
Fe1 N1 2.203(3) 2_576 ?
Fe1 N1 2.203(3) . ?
Fe2 N16 2.101(3) . ?
Fe2 N16 2.101(3) 2_757 ?
Fe2 N11 2.140(3) . ?
Fe2 N11 2.140(3) 2_757 ?
Fe2 N10 2.200(3) 2_757 ?
Fe2 N10 2.200(3) . ?
N1 C1 1.339(5) . ?
N1 C5 1.347(4) . ?
N2 C6 1.320(4) . ?
N2 N3 1.364(4) . ?
N3 C7 1.320(4) . ?
N4 C6 1.351(4) . ?
N4 C7 1.362(4) . ?
N4 N5 1.420(4) . ?
N5 H1N 0.928(18) . ?
N5 H2N 0.966(18) . ?
N6 C8 1.334(4) . ?
N6 C12 1.339(5) . ?
N7 C13 1.1589(19) . ?
N8 N8A 1.005(11) . ?
N8 C14 1.300(2) . ?
N8 C13 1.3034(19) . ?
N9 N9A 0.57(3) . ?
N9 C14 1.160(2) . ?
N8A C14 1.300(2) . ?
N8A C13 1.302(2) . ?
N9A C14 1.160(2) . ?
N10 C15 1.341(4) . ?
N10 C19 1.345(4) . ?
N11 C20 1.328(4) . ?
N11 N12 1.378(4) . ?
N12 C21 1.323(4) . ?
N13 C20 1.353(4) . ?
N13 C21 1.367(4) . ?
N13 N14 1.421(4) . ?
N14 H3N 0.944(18) . ?
N14 H4N 0.966(18) . ?
N15 C26 1.336(5) . ?
N15 C22 1.339(4) . ?
N16 C27 1.1541(19) . ?
N17 N17A 0.827(14) . ?
N17 C28 1.274(8) . ?
N17 C27 1.3003(14) . ?
N18 N18A 0.968(12) . ?
N18 C28 1.160(2) . ?
N17A C28 1.2995(15) . ?
N17A C27 1.393(13) . ?
N18A C28 1.159(2) . ?
C1 C2 1.381(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.376(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.381(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.371(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.471(5) . ?
C7 C8 1.465(5) . ?
C8 C9 1.377(5) . ?
C9 C10 1.370(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.351(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.373(6) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C15 C16 1.383(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.376(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.383(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.392(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.470(5) . ?
C21 C22 1.483(5) . ?
C22 C23 1.383(5) . ?
C23 C24 1.383(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.365(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.358(6) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
