#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:10:58 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179097 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/59/4305956.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_4305956
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
; 
 ? 
;
_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                97.601(3)
_cell_angle_beta                 101.936(3)
_cell_angle_gamma                92.929(2)
_cell_formula_units_Z            2
_cell_length_a                   9.3510(6)
_cell_length_b                   9.8250(6)
_cell_length_c                   15.9750(9)
_cell_measurement_temperature    50(2)
_cell_volume                     1418.67(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      50(2)
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Nonius KappaCCD area detector'
_diffrn_measurement_method       'ω 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  0.0988
_diffrn_reflns_av_sigmaI/netI    0.1246
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18511
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    0.589
_exptl_absorpt_correction_T_max  0.908
_exptl_absorpt_correction_T_min  0.885
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Sheldrick, 2004'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       cubic
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.438
_refine_diff_density_min         -0.730
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         6251
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1390
_refine_ls_R_factor_gt           0.0685
_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)+(0.0392P)²+3.4399P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1288
_refine_ls_wR_factor_ref         0.1552
_reflns_number_gt                3717
_reflns_number_total             6251
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800879c_si_002_3.cif
_cod_data_source_block           feabpt2_50k
_cod_original_cell_volume        1418.66(15)
_cod_database_code               4305956
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 0.0172(2) Uani 1 2 d S . .
Fe2 Fe 1.0000 0.0000 1.0000 0.0189(2) Uani 1 2 d S . .
N1 N 0.1392(4) 0.9903(3) 0.6151(2) 0.0191(8) Uani 1 1 d . . .
N2 N 0.1716(4) 0.9249(3) 0.4587(2) 0.0177(8) Uani 1 1 d . . .
N3 N 0.2085(4) 0.8858(3) 0.3812(2) 0.0195(8) Uani 1 1 d . . .
N4 N 0.3900(4) 0.8514(3) 0.4863(2) 0.0195(8) Uani 1 1 d . . .
N5 N 0.5265(4) 0.8178(4) 0.5338(2) 0.0196(8) Uani 1 1 d D . .
N6 N 0.5545(4) 0.7484(3) 0.3598(2) 0.0217(8) Uani 1 1 d . . .
N7 N -0.0852(3) 0.8114(3) 0.5014(2) 0.0213(8) Uani 1 1 d D . .
N8 N -0.2263(5) 0.6094(3) 0.5271(2) 0.0239(13) Uani 0.908(11) 1 d PD . .
N9 N -0.3604(8) 0.4139(15) 0.4240(16) 0.0373(11) Uani 0.908(11) 1 d PD . .
N8A N -0.1674(12) 0.5781(6) 0.502(3) 0.0239(13) Uani 0.092(11) 1 d PD . .
N9A N -0.360(6) 0.414(15) 0.424(16) 0.0373(11) Uani 0.092(11) 1 d PD . .
N10 N 1.1165(4) 0.1286(4) 1.1121(2) 0.0232(8) Uani 1 1 d . . .
N11 N 1.0344(4) 0.1828(3) 0.9538(2) 0.0215(8) Uani 1 1 d . . .
N12 N 1.0027(4) 0.2309(4) 0.8757(2) 0.0216(8) Uani 1 1 d . . .
N13 N 1.1336(4) 0.3932(3) 0.9742(2) 0.0210(8) Uani 1 1 d . . .
N14 N 1.2201(4) 0.5148(4) 1.0156(2) 0.0261(9) Uani 1 1 d D . .
N15 N 1.1143(4) 0.5777(4) 0.8478(2) 0.0284(9) Uani 1 1 d . . .
N16 N 0.8040(4) 0.0621(4) 1.0228(2) 0.0252(9) Uani 1 1 d D . .
N17 N 0.5659(5) 0.1352(8) 1.0441(5) 0.0578(18) Uani 0.697(6) 1 d PDU . .
N18 N 0.4666(8) 0.3537(7) 1.0125(5) 0.0630(19) Uani 0.697(6) 1 d PDU . .
N17A N 0.6359(9) 0.2272(18) 1.0579(10) 0.0578(18) Uani 0.303(6) 1 d PDU . .
N18A N 0.3905(10) 0.2567(19) 0.9743(10) 0.0630(19) Uani 0.303(6) 1 d PDU . .
C1 C 0.1128(5) 1.0283(4) 0.6939(3) 0.0225(10) Uani 1 1 d . . .
H1 H 0.0226 1.0609 0.6982 0.021(4) Uiso 1 1 calc R . .
C2 C 0.2145(5) 1.0208(4) 0.7690(3) 0.0253(10) Uani 1 1 d . . .
H2 H 0.1931 1.0498 0.8225 0.021(4) Uiso 1 1 calc R . .
C3 C 0.3474(5) 0.9702(4) 0.7643(3) 0.0262(11) Uani 1 1 d . . .
H3 H 0.4168 0.9646 0.8144 0.021(4) Uiso 1 1 calc R . .
C4 C 0.3764(5) 0.9276(4) 0.6833(3) 0.0230(10) Uani 1 1 d . . .
H4 H 0.4647 0.8917 0.6779 0.021(4) Uiso 1 1 calc R . .
C5 C 0.2704(4) 0.9402(4) 0.6111(3) 0.0195(9) Uani 1 1 d . . .
C6 C 0.2820(4) 0.9049(4) 0.5214(3) 0.0176(9) Uani 1 1 d . . .
C7 C 0.3406(4) 0.8405(4) 0.3985(3) 0.0178(9) Uani 1 1 d . . .
C8 C 0.4174(4) 0.7845(4) 0.3327(3) 0.0188(9) Uani 1 1 d . . .
C9 C 0.3490(5) 0.7695(4) 0.2451(3) 0.0226(10) Uani 1 1 d . . .
H9 H 0.2542 0.7951 0.2278 0.021(4) Uiso 1 1 calc R . .
C10 C 0.4250(5) 0.7161(4) 0.1850(3) 0.0263(10) Uani 1 1 d . . .
H10 H 0.3825 0.7076 0.1264 0.021(4) Uiso 1 1 calc R . .
C11 C 0.5643(5) 0.6751(4) 0.2113(3) 0.0243(10) Uani 1 1 d . . .
H11 H 0.6158 0.6360 0.1715 0.021(4) Uiso 1 1 calc R . .
C12 C 0.6243(5) 0.6944(4) 0.2995(3) 0.0229(10) Uani 1 1 d . . .
H12 H 0.7186 0.6683 0.3179 0.021(4) Uiso 1 1 calc R . .
C13 C -0.1513(4) 0.7114(3) 0.5077(3) 0.0221(10) Uani 1 1 d D . .
C14 C -0.2926(4) 0.5081(3) 0.4687(2) 0.0247(10) Uani 1 1 d D . .
C15 C 1.1521(5) 0.0921(5) 1.1912(3) 0.0257(10) Uani 1 1 d . . .
H15 H 1.1216 0.0040 1.1991 0.026(4) Uiso 1 1 calc R . .
C16 C 1.2330(5) 0.1811(5) 1.2618(3) 0.0269(11) Uani 1 1 d . . .
H16 H 1.2553 0.1527 1.3159 0.026(4) Uiso 1 1 calc R . .
C17 C 1.2803(5) 0.3120(5) 1.2513(3) 0.0271(11) Uani 1 1 d . . .
H17 H 1.3348 0.3725 1.2980 0.026(4) Uiso 1 1 calc R . .
C18 C 1.2449(5) 0.3515(4) 1.1696(3) 0.0253(10) Uani 1 1 d . . .
H18 H 1.2754 0.4389 1.1604 0.026(4) Uiso 1 1 calc R . .
C19 C 1.1628(5) 0.2574(4) 1.1018(3) 0.0222(10) Uani 1 1 d . . .
C20 C 1.1130(5) 0.2819(4) 1.0121(3) 0.0226(10) Uani 1 1 d . . .
C21 C 1.0640(5) 0.3577(4) 0.8887(3) 0.0208(9) Uani 1 1 d . . .
C22 C 1.0618(5) 0.4463(4) 0.8214(3) 0.0208(10) Uani 1 1 d . . .
C23 C 1.0061(5) 0.3922(4) 0.7346(3) 0.0218(10) Uani 1 1 d . . .
H23 H 0.9675 0.3011 0.7190 0.026(4) Uiso 1 1 calc R . .
C24 C 1.0095(5) 0.4774(4) 0.6725(3) 0.0244(10) Uani 1 1 d . . .
H24 H 0.9732 0.4444 0.6142 0.026(4) Uiso 1 1 calc R . .
C25 C 1.0679(5) 0.6124(5) 0.6985(3) 0.0274(11) Uani 1 1 d . . .
H25 H 1.0738 0.6716 0.6583 0.026(4) Uiso 1 1 calc R . .
C26 C 1.1172(5) 0.6569(5) 0.7864(3) 0.0322(12) Uani 1 1 d . . .
H26 H 1.1548 0.7481 0.8037 0.026(4) Uiso 1 1 calc R . .
C27 C 0.6942(5) 0.1070(6) 1.0303(3) 0.0440(14) Uani 1 1 d D . .
C28 C 0.5040(6) 0.2437(7) 1.0173(4) 0.0600(18) Uani 1 1 d D . .
H1N H 0.584(4) 0.793(4) 0.492(2) 0.021(4) Uiso 1 1 d D . .
H2N H 0.499(4) 0.739(3) 0.555(2) 0.021(4) Uiso 1 1 d D . .
H3N H 1.203(5) 0.579(4) 0.977(2) 0.026(4) Uiso 1 1 d D . .
H4N H 1.319(2) 0.496(4) 1.021(3) 0.026(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 91.16(13) . . ?
N7 Fe1 N2 88.84(13) 2_576 . ?
N7 Fe1 N2 88.84(13) . 2_576 ?
N7 Fe1 N2 91.16(13) 2_576 2_576 ?
N2 Fe1 N2 180.000(1) . 2_576 ?
N7 Fe1 N1 89.30(13) . . ?
N7 Fe1 N1 90.70(13) 2_576 . ?
N2 Fe1 N1 79.52(14) . . ?
N2 Fe1 N1 100.48(14) 2_576 . ?
N7 Fe1 N1 90.70(13) . 2_576 ?
N7 Fe1 N1 89.30(13) 2_576 2_576 ?
N2 Fe1 N1 100.48(14) . 2_576 ?
N2 Fe1 N1 79.52(14) 2_576 2_576 ?
N1 Fe1 N1 180.000(2) . 2_576 ?
N16 Fe2 N16 180.000(1) 2_757 . ?
N16 Fe2 N11 90.88(14) 2_757 . ?
N16 Fe2 N11 89.12(14) . . ?
N16 Fe2 N11 89.12(14) 2_757 2_757 ?
N16 Fe2 N11 90.88(14) . 2_757 ?
N11 Fe2 N11 180.000(1) . 2_757 ?
N16 Fe2 N10 88.70(14) 2_757 . ?
N16 Fe2 N10 91.30(14) . . ?
N11 Fe2 N10 77.76(13) . . ?
N11 Fe2 N10 102.24(13) 2_757 . ?
N16 Fe2 N10 91.30(14) 2_757 2_757 ?
N16 Fe2 N10 88.70(14) . 2_757 ?
N11 Fe2 N10 102.24(13) . 2_757 ?
N11 Fe2 N10 77.76(13) 2_757 2_757 ?
N10 Fe2 N10 180.000(1) . 2_757 ?
C1 N1 C5 117.3(4) . . ?
C1 N1 Fe1 126.2(3) . . ?
C5 N1 Fe1 116.5(3) . . ?
C6 N2 N3 108.5(3) . . ?
C6 N2 Fe1 114.2(3) . . ?
N3 N2 Fe1 137.3(3) . . ?
C7 N3 N2 106.9(3) . . ?
C6 N4 C7 105.8(3) . . ?
C6 N4 N5 125.2(3) . . ?
C7 N4 N5 128.9(4) . . ?
N4 N5 H1N 106(2) . . ?
N4 N5 H2N 102(3) . . ?
H1N N5 H2N 109(4) . . ?
C12 N6 C8 117.6(4) . . ?
C13 N7 Fe1 169.4(4) . . ?
N8A N8 C13 72.1(8) . . ?
N8A N8 C14 72.0(8) . . ?
C13 N8 C14 121.9(4) . . ?
N8 N8A C14 72.4(8) . . ?
N8 N8A C13 72.3(8) . . ?
C14 N8A C13 122.2(4) . . ?
C15 N10 C19 118.0(4) . . ?
C15 N10 Fe2 125.4(3) . . ?
C19 N10 Fe2 116.6(3) . . ?
C20 N11 N12 108.3(3) . . ?
C20 N11 Fe2 114.6(3) . . ?
N12 N11 Fe2 137.0(3) . . ?
C21 N12 N11 106.6(3) . . ?
C20 N13 C21 105.8(3) . . ?
C20 N13 N14 124.8(3) . . ?
C21 N13 N14 129.2(3) . . ?
N13 N14 H3N 106(3) . . ?
N13 N14 H4N 107(3) . . ?
H3N N14 H4N 106(4) . . ?
C26 N15 C22 116.8(4) . . ?
C27 N16 Fe2 173.2(4) . . ?
N17A N17 C27 70.9(8) . . ?
N17A N17 C28 65.1(5) . . ?
C27 N17 C28 120.6(6) . . ?
C28 N18 N18A 59.6(5) . . ?
N17 N17A C28 67.1(6) . . ?
N17 N17A C27 62.7(9) . . ?
C28 N17A C27 116.0(12) . . ?
C28 N18A N18 59.4(5) . . ?
N1 C1 C2 122.5(4) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C3 C2 C1 119.7(4) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C2 C3 C4 118.9(4) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C5 C4 C3 118.1(4) . . ?
C5 C4 H4 121.0 . . ?
C3 C4 H4 121.0 . . ?
N1 C5 C4 123.5(4) . . ?
N1 C5 C6 110.4(3) . . ?
C4 C5 C6 126.1(4) . . ?
N2 C6 N4 109.1(4) . . ?
N2 C6 C5 119.3(4) . . ?
N4 C6 C5 131.5(4) . . ?
N3 C7 N4 109.6(4) . . ?
N3 C7 C8 124.0(4) . . ?
N4 C7 C8 126.4(4) . . ?
N6 C8 C9 122.3(4) . . ?
N6 C8 C7 117.5(4) . . ?
C9 C8 C7 120.3(4) . . ?
C10 C9 C8 118.5(4) . . ?
C10 C9 H9 120.8 . . ?
C8 C9 H9 120.8 . . ?
C9 C10 C11 120.3(4) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C10 C11 C12 117.4(4) . . ?
C10 C11 H11 121.3 . . ?
C12 C11 H11 121.3 . . ?
N6 C12 C11 123.9(4) . . ?
N6 C12 H12 118.1 . . ?
C11 C12 H12 118.1 . . ?
N7 C13 N8A 151.0(15) . . ?
N7 C13 N8 170.7(5) . . ?
N8A C13 N8 35.6(16) . . ?
N9A C14 N9 0(10) . . ?
N9A C14 N8A 150(4) . . ?
N9 C14 N8A 150.1(16) . . ?
N9A C14 N8 172(10) . . ?
N9 C14 N8 172.0(14) . . ?
N8A C14 N8 35.6(16) . . ?
N10 C15 C16 122.3(4) . . ?
N10 C15 H15 118.9 . . ?
C16 C15 H15 118.9 . . ?
C17 C16 C15 119.8(4) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C18 118.8(4) . . ?
C16 C17 H17 120.6 . . ?
C18 C17 H17 120.6 . . ?
C17 C18 C19 118.5(4) . . ?
C17 C18 H18 120.8 . . ?
C19 C18 H18 120.8 . . ?
N10 C19 C18 122.7(4) . . ?
N10 C19 C20 111.2(4) . . ?
C18 C19 C20 126.0(4) . . ?
N11 C20 N13 109.4(4) . . ?
N11 C20 C19 119.7(4) . . ?
N13 C20 C19 130.9(4) . . ?
N12 C21 N13 109.9(4) . . ?
N12 C21 C22 124.9(4) . . ?
N13 C21 C22 125.2(4) . . ?
N15 C22 C23 123.2(4) . . ?
N15 C22 C21 116.9(4) . . ?
C23 C22 C21 119.9(4) . . ?
C24 C23 C22 118.5(4) . . ?
C24 C23 H23 120.7 . . ?
C22 C23 H23 120.7 . . ?
C23 C24 C25 118.9(4) . . ?
C23 C24 H24 120.6 . . ?
C25 C24 H24 120.6 . . ?
C24 C25 C26 118.1(4) . . ?
C24 C25 H25 121.0 . . ?
C26 C25 H25 121.0 . . ?
N15 C26 C25 124.4(4) . . ?
N15 C26 H26 117.8 . . ?
C25 C26 H26 117.8 . . ?
N16 C27 N17 168.9(7) . . ?
N16 C27 N17A 142.3(7) . . ?
N17 C27 N17A 46.3(6) . . ?
N18 C28 N18A 60.9(9) . . ?
N18 C28 N17A 120.1(11) . . ?
N18A C28 N17A 174.0(13) . . ?
N18 C28 N17 164.1(8) . . ?
N18A C28 N17 132.5(11) . . ?
N17A C28 N17 47.7(8) . . ?
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 1.985(3) . ?
Fe1 N7 1.985(3) 2_576 ?
Fe1 N2 1.997(3) . ?
Fe1 N2 1.997(3) 2_576 ?
Fe1 N1 2.038(3) . ?
Fe1 N1 2.038(3) 2_576 ?
Fe2 N16 2.048(4) 2_757 ?
Fe2 N16 2.048(4) . ?
Fe2 N11 2.065(3) . ?
Fe2 N11 2.065(3) 2_757 ?
Fe2 N10 2.109(4) . ?
Fe2 N10 2.109(4) 2_757 ?
N1 C1 1.341(5) . ?
N1 C5 1.356(5) . ?
N2 C6 1.325(5) . ?
N2 N3 1.365(5) . ?
N3 C7 1.322(5) . ?
N4 C6 1.349(5) . ?
N4 C7 1.372(5) . ?
N4 N5 1.422(5) . ?
N5 H1N 0.949(19) . ?
N5 H2N 0.933(19) . ?
N6 C12 1.340(5) . ?
N6 C8 1.347(5) . ?
N7 C13 1.1599(19) . ?
N8 N8A 0.80(3) . ?
N8 C13 1.3018(19) . ?
N8 C14 1.3026(19) . ?
N9 C14 1.1606(19) . ?
N8A C14 1.300(2) . ?
N8A C13 1.300(2) . ?
N9A C14 1.160(2) . ?
N10 C15 1.340(5) . ?
N10 C19 1.358(5) . ?
N11 C20 1.326(5) . ?
N11 N12 1.373(4) . ?
N12 C21 1.316(5) . ?
N13 C20 1.341(5) . ?
N13 C21 1.376(5) . ?
N13 N14 1.411(5) . ?
N14 H3N 0.937(19) . ?
N14 H4N 0.937(19) . ?
N15 C26 1.334(6) . ?
N15 C22 1.338(5) . ?
N16 C27 1.160(2) . ?
N17 N17A 1.059(16) . ?
N17 C27 1.3014(14) . ?
N17 C28 1.318(9) . ?
N18 C28 1.160(2) . ?
N18 N18A 1.177(16) . ?
N17A C28 1.2983(15) . ?
N17A C27 1.384(17) . ?
N18A C28 1.162(2) . ?
C1 C2 1.381(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.374(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.393(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.380(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.457(6) . ?
C7 C8 1.457(6) . ?
C8 C9 1.398(6) . ?
C9 C10 1.374(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.381(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.389(6) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C15 C16 1.388(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.381(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.390(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.391(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.468(6) . ?
C21 C22 1.468(6) . ?
C22 C23 1.398(6) . ?
C23 C24 1.384(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.385(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.387(6) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
