#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:10:58 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179097 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/59/4305957.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_4305957
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                97.650(10)
_cell_angle_beta                 101.560(10)
_cell_angle_gamma                93.330(10)
_cell_formula_units_Z            2
_cell_length_a                   9.2476(9)
_cell_length_b                   9.786(2)
_cell_length_c                   16.132(3)
_cell_measurement_reflns_used    5805
_cell_measurement_temperature    15(2)
_cell_measurement_theta_max      28.80
_cell_measurement_theta_min      3.16
_cell_volume                     1412.1(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      15(2)
_diffrn_measured_fraction_theta_full 0.788
_diffrn_measured_fraction_theta_max 0.788
_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  0.043
_diffrn_reflns_av_sigmaI/netI    0.0575
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5805
_diffrn_reflns_theta_full        28.80
_diffrn_reflns_theta_max         28.80
_diffrn_reflns_theta_min         3.16
_exptl_absorpt_coefficient_mu    0.592
_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    1.563
_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         2.469
_refine_diff_density_min         -1.270
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         5805
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.1155
_refine_ls_R_factor_gt           0.0852
_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)+(0.1708P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2317
_refine_ls_wR_factor_ref         0.2632
_reflns_number_gt                3888
_reflns_number_total             5805
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800879c_si_002_4.cif
_cod_data_source_block           feabpt2_15kls
_cod_original_cell_volume        1412.2(4)
_cod_database_code               4305957
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 0.0247(3) Uani 1 2 d S . .
Fe2 Fe 0.0000 0.0000 1.0000 0.0252(3) Uani 1 2 d S . .
N1 N 0.1363(4) 0.9900(3) 0.6121(3) 0.0264(8) Uani 1 1 d . . .
N2 N 0.1716(4) 0.9255(3) 0.4586(2) 0.0225(8) Uani 1 1 d . . .
N3 N 0.2071(4) 0.8867(4) 0.3808(2) 0.0268(8) Uani 1 1 d . . .
N4 N 0.3900(4) 0.8506(3) 0.4841(2) 0.0251(8) Uani 1 1 d . . .
N5 N 0.5281(4) 0.8179(4) 0.5311(3) 0.0267(8) Uani 1 1 d D . .
N6 N 0.5545(4) 0.7449(4) 0.3592(2) 0.0273(8) Uani 1 1 d . . .
N7 N -0.0863(4) 0.8124(3) 0.5008(2) 0.0270(8) Uani 1 1 d D . .
N8 N -0.2246(5) 0.6052(4) 0.5247(2) 0.0315(13) Uani 0.765(9) 1 d PD . .
N9 N -0.3641(16) 0.413(2) 0.421(2) 0.0438(11) Uani 0.765(9) 1 d PD . .
N8A N -0.1632(7) 0.5733(4) 0.4980(12) 0.0315(13) Uani 0.235(9) 1 d PD . .
N9A N -0.364(5) 0.413(8) 0.421(7) 0.0438(11) Uani 0.235(9) 1 d PD . .
N10 N 0.1166(4) 0.1252(4) 1.1098(2) 0.0288(9) Uani 1 1 d . . .
N11 N 0.0351(4) 0.1803(4) 0.9547(2) 0.0272(8) Uani 1 1 d . . .
N12 N 0.0021(4) 0.2281(4) 0.8774(2) 0.0266(8) Uani 1 1 d . . .
N13 N 0.1336(4) 0.3926(4) 0.9745(2) 0.0258(8) Uani 1 1 d . . .
N14 N 0.2224(5) 0.5171(4) 1.0160(3) 0.0299(9) Uani 1 1 d D . .
N15 N 0.1140(4) 0.5789(4) 0.8491(3) 0.0313(9) Uani 1 1 d . . .
N16 N -0.1915(4) 0.0600(3) 1.0242(2) 0.0284(9) Uani 1 1 d D . .
N17 N -0.4238(4) 0.1405(6) 1.0558(4) 0.0489(15) Uani 0.844(7) 1 d PDU . .
N18 N -0.5438(7) 0.3355(6) 1.0023(4) 0.0536(16) Uani 0.844(7) 1 d PDU . .
N17A N -0.3541(11) 0.225(3) 1.0609(17) 0.0489(15) Uani 0.156(7) 1 d PDU . .
N18A N -0.5925(19) 0.265(4) 0.9757(17) 0.0536(16) Uani 0.156(7) 1 d PDU . .
C1 C 0.1101(5) 1.0289(4) 0.6909(3) 0.0280(10) Uani 1 1 d . . .
H1 H 0.0200 1.0636 0.6952 0.030(4) Uiso 1 1 calc R . .
C2 C 0.2107(5) 1.0197(4) 0.7655(3) 0.0298(10) Uani 1 1 d . . .
H2 H 0.1879 1.0473 0.8184 0.030(4) Uiso 1 1 calc R . .
C3 C 0.3466(5) 0.9687(4) 0.7605(3) 0.0295(10) Uani 1 1 d . . .
H3 H 0.4169 0.9633 0.8097 0.030(4) Uiso 1 1 calc R . .
C4 C 0.3743(5) 0.9260(4) 0.6798(3) 0.0272(10) Uani 1 1 d . . .
H4 H 0.4632 0.8897 0.6741 0.030(4) Uiso 1 1 calc R . .
C5 C 0.2685(5) 0.9381(4) 0.6086(3) 0.0260(10) Uani 1 1 d . . .
C6 C 0.2824(5) 0.9048(4) 0.5205(3) 0.0252(10) Uani 1 1 d . . .
C7 C 0.3404(5) 0.8403(4) 0.3977(3) 0.0249(9) Uani 1 1 d . . .
C8 C 0.4176(5) 0.7829(4) 0.3320(3) 0.0268(10) Uani 1 1 d . . .
C9 C 0.3493(5) 0.7713(4) 0.2462(3) 0.0262(10) Uani 1 1 d . . .
H9 H 0.2549 0.7999 0.2299 0.030(4) Uiso 1 1 calc R . .
C10 C 0.4244(5) 0.7164(4) 0.1855(3) 0.0306(10) Uani 1 1 d . . .
H10 H 0.3817 0.7085 0.1275 0.030(4) Uiso 1 1 calc R . .
C11 C 0.5638(5) 0.6732(5) 0.2118(3) 0.0301(10) Uani 1 1 d . . .
H11 H 0.6155 0.6338 0.1721 0.030(4) Uiso 1 1 calc R . .
C12 C 0.6243(5) 0.6899(4) 0.2983(3) 0.0294(10) Uani 1 1 d . . .
H12 H 0.7186 0.6618 0.3157 0.030(4) Uiso 1 1 calc R . .
C13 C -0.1486(5) 0.7077(4) 0.5048(3) 0.0339(12) Uani 1 1 d D . .
C14 C -0.2909(5) 0.5042(4) 0.4656(3) 0.0315(11) Uani 1 1 d D . .
C15 C 0.1512(5) 0.0865(5) 1.1875(3) 0.0311(11) Uani 1 1 d . . .
H15 H 0.1193 -0.0023 1.1945 0.030(4) Uiso 1 1 calc R . .
C16 C 0.2335(5) 0.1752(5) 1.2581(3) 0.0322(11) Uani 1 1 d . . .
H16 H 0.2548 0.1462 1.3115 0.030(4) Uiso 1 1 calc R . .
C17 C 0.2835(5) 0.3075(5) 1.2478(3) 0.0306(10) Uani 1 1 d . . .
H17 H 0.3394 0.3679 1.2940 0.030(4) Uiso 1 1 calc R . .
C18 C 0.2484(5) 0.3474(5) 1.1674(3) 0.0312(11) Uani 1 1 d . . .
H18 H 0.2814 0.4349 1.1588 0.030(4) Uiso 1 1 calc R . .
C19 C 0.1630(5) 0.2551(4) 1.0997(3) 0.0289(10) Uani 1 1 d . . .
C20 C 0.1156(5) 0.2807(4) 1.0120(3) 0.0259(10) Uani 1 1 d . . .
C21 C 0.0641(5) 0.3567(4) 0.8904(3) 0.0264(10) Uani 1 1 d . . .
C22 C 0.0613(5) 0.4457(4) 0.8230(3) 0.0253(9) Uani 1 1 d . . .
C23 C 0.0048(5) 0.3922(4) 0.7382(3) 0.0267(10) Uani 1 1 d . . .
H23 H -0.0335 0.3002 0.7231 0.030(4) Uiso 1 1 calc R . .
C24 C 0.0056(5) 0.4767(5) 0.6762(3) 0.0288(10) Uani 1 1 d . . .
H24 H -0.0323 0.4429 0.6188 0.030(4) Uiso 1 1 calc R . .
C25 C 0.0647(5) 0.6142(5) 0.7017(3) 0.0293(10) Uani 1 1 d . . .
H25 H 0.0697 0.6738 0.6618 0.030(4) Uiso 1 1 calc R . .
C26 C 0.1156(5) 0.6587(5) 0.7884(3) 0.0320(11) Uani 1 1 d . . .
H26 H 0.1535 0.7505 0.8055 0.030(4) Uiso 1 1 calc R . .
C27 C -0.3020(4) 0.1025(6) 1.0347(3) 0.0408(13) Uani 1 1 d D . .
C28 C -0.4891(6) 0.2381(6) 1.0224(4) 0.0472(14) Uani 1 1 d D . .
H1N H 0.572(5) 0.783(5) 0.486(2) 0.030(4) Uiso 1 1 d D . .
H2N H 0.504(5) 0.730(3) 0.546(3) 0.030(4) Uiso 1 1 d D . .
H3N H 0.209(5) 0.586(4) 0.979(2) 0.030(4) Uiso 1 1 d D . .
H4N H 0.321(3) 0.499(5) 1.015(3) 0.030(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 91.09(14) 2_576 2_576 ?
N7 Fe1 N2 88.91(14) . 2_576 ?
N7 Fe1 N2 88.91(14) 2_576 . ?
N7 Fe1 N2 91.09(14) . . ?
N2 Fe1 N2 180.000(1) 2_576 . ?
N7 Fe1 N1 90.80(14) 2_576 . ?
N7 Fe1 N1 89.20(14) . . ?
N2 Fe1 N1 99.97(15) 2_576 . ?
N2 Fe1 N1 80.03(15) . . ?
N7 Fe1 N1 89.20(14) 2_576 2_576 ?
N7 Fe1 N1 90.80(14) . 2_576 ?
N2 Fe1 N1 80.03(15) 2_576 2_576 ?
N2 Fe1 N1 99.97(15) . 2_576 ?
N1 Fe1 N1 180.000(1) . 2_576 ?
N16 Fe2 N16 180.000(2) 2_557 . ?
N16 Fe2 N11 89.60(15) 2_557 2_557 ?
N16 Fe2 N11 90.40(15) . 2_557 ?
N16 Fe2 N11 90.40(15) 2_557 . ?
N16 Fe2 N11 89.60(15) . . ?
N11 Fe2 N11 180.000(1) 2_557 . ?
N16 Fe2 N10 89.08(15) 2_557 . ?
N16 Fe2 N10 90.92(15) . . ?
N11 Fe2 N10 101.34(15) 2_557 . ?
N11 Fe2 N10 78.66(15) . . ?
N16 Fe2 N10 90.92(15) 2_557 2_557 ?
N16 Fe2 N10 89.08(15) . 2_557 ?
N11 Fe2 N10 78.66(15) 2_557 2_557 ?
N11 Fe2 N10 101.34(15) . 2_557 ?
N10 Fe2 N10 180.000(1) . 2_557 ?
C1 N1 C5 116.6(4) . . ?
C1 N1 Fe1 126.7(3) . . ?
C5 N1 Fe1 116.7(3) . . ?
C6 N2 N3 109.5(4) . . ?
C6 N2 Fe1 114.0(3) . . ?
N3 N2 Fe1 136.5(3) . . ?
C7 N3 N2 106.0(4) . . ?
C6 N4 C7 106.5(4) . . ?
C6 N4 N5 124.0(4) . . ?
C7 N4 N5 129.4(4) . . ?
N4 N5 H1N 100(3) . . ?
N4 N5 H2N 103(3) . . ?
H1N N5 H2N 95(4) . . ?
C8 N6 C12 116.7(4) . . ?
C13 N7 Fe1 173.0(4) . . ?
N8A N8 C13 71.3(4) . . ?
N8A N8 C14 71.1(4) . . ?
C13 N8 C14 120.4(4) . . ?
N8 N8A C14 71.8(4) . . ?
N8 N8A C13 71.5(4) . . ?
C14 N8A C13 120.9(4) . . ?
C15 N10 C19 118.9(4) . . ?
C15 N10 Fe2 125.2(3) . . ?
C19 N10 Fe2 115.9(3) . . ?
C20 N11 N12 108.3(4) . . ?
C20 N11 Fe2 114.8(3) . . ?
N12 N11 Fe2 136.8(3) . . ?
C21 N12 N11 106.3(3) . . ?
C20 N13 C21 106.2(4) . . ?
C20 N13 N14 124.3(4) . . ?
C21 N13 N14 129.2(4) . . ?
N13 N14 H3N 109(3) . . ?
N13 N14 H4N 105(3) . . ?
H3N N14 H4N 100(4) . . ?
C26 N15 C22 116.9(4) . . ?
C27 N16 Fe2 175.0(4) . . ?
N17A N17 C28 68.1(7) . . ?
N17A N17 C27 71.4(14) . . ?
C28 N17 C27 119.9(5) . . ?
N18A N18 C28 69.5(8) . . ?
N17 N17A C28 66.1(7) . . ?
N17 N17A C27 64.5(17) . . ?
C28 N17A C27 114(2) . . ?
N18 N18A C28 69.3(8) . . ?
N1 C1 C2 123.3(4) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C1 C2 C3 119.3(5) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C4 C3 C2 118.2(4) . . ?
C4 C3 H3 120.9 . . ?
C2 C3 H3 120.9 . . ?
C5 C4 C3 119.0(4) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
N1 C5 C4 123.6(4) . . ?
N1 C5 C6 110.2(4) . . ?
C4 C5 C6 126.1(4) . . ?
N2 C6 N4 108.2(4) . . ?
N2 C6 C5 119.0(4) . . ?
N4 C6 C5 132.8(4) . . ?
N3 C7 N4 109.8(4) . . ?
N3 C7 C8 124.0(4) . . ?
N4 C7 C8 126.2(4) . . ?
N6 C8 C9 123.3(4) . . ?
N6 C8 C7 116.9(4) . . ?
C9 C8 C7 119.8(4) . . ?
C10 C9 C8 118.6(4) . . ?
C10 C9 H9 120.7 . . ?
C8 C9 H9 120.7 . . ?
C9 C10 C11 119.2(4) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 H10 120.4 . . ?
C12 C11 C10 118.4(4) . . ?
C12 C11 H11 120.8 . . ?
C10 C11 H11 120.8 . . ?
N6 C12 C11 123.8(4) . . ?
N6 C12 H12 118.1 . . ?
C11 C12 H12 118.1 . . ?
N7 C13 N8A 153.3(8) . . ?
N7 C13 N8 167.3(5) . . ?
N8A C13 N8 37.1(7) . . ?
N9A C14 N9 0(6) . . ?
N9A C14 N8A 151(3) . . ?
N9 C14 N8A 151.5(12) . . ?
N9A C14 N8 170(5) . . ?
N9 C14 N8 170.2(17) . . ?
N8A C14 N8 37.1(7) . . ?
N10 C15 C16 122.1(5) . . ?
N10 C15 H15 119.0 . . ?
C16 C15 H15 119.0 . . ?
C17 C16 C15 119.3(5) . . ?
C17 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
C18 C17 C16 118.7(4) . . ?
C18 C17 H17 120.6 . . ?
C16 C17 H17 120.6 . . ?
C17 C18 C19 119.3(4) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
N10 C19 C18 121.7(4) . . ?
N10 C19 C20 111.9(4) . . ?
C18 C19 C20 126.3(4) . . ?
N11 C20 N13 109.3(4) . . ?
N11 C20 C19 118.6(4) . . ?
N13 C20 C19 132.1(4) . . ?
N12 C21 N13 109.8(4) . . ?
N12 C21 C22 124.6(4) . . ?
N13 C21 C22 125.6(4) . . ?
N15 C22 C23 123.0(4) . . ?
N15 C22 C21 116.6(4) . . ?
C23 C22 C21 120.3(4) . . ?
C24 C23 C22 119.3(4) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C23 C24 C25 118.5(4) . . ?
C23 C24 H24 120.8 . . ?
C25 C24 H24 120.8 . . ?
C26 C25 C24 117.8(4) . . ?
C26 C25 H25 121.1 . . ?
C24 C25 H25 121.1 . . ?
N15 C26 C25 124.4(4) . . ?
N15 C26 H26 117.8 . . ?
C25 C26 H26 117.8 . . ?
N16 C27 N17 171.8(6) . . ?
N16 C27 N17A 139.1(9) . . ?
N17 C27 N17A 44.2(9) . . ?
N18 C28 N18A 41.2(16) . . ?
N18 C28 N17 171.5(8) . . ?
N18A C28 N17 145.2(18) . . ?
N18 C28 N17A 129.9(15) . . ?
N18A C28 N17A 164(2) . . ?
N17 C28 N17A 45.8(13) . . ?
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 1.962(3) 2_576 ?
Fe1 N7 1.962(3) . ?
Fe1 N2 1.981(4) 2_576 ?
Fe1 N2 1.981(4) . ?
Fe1 N1 2.004(4) . ?
Fe1 N1 2.004(4) 2_576 ?
Fe2 N16 1.992(3) 2_557 ?
Fe2 N16 1.992(3) . ?
Fe2 N11 2.031(4) 2_557 ?
Fe2 N11 2.031(4) . ?
Fe2 N10 2.075(4) . ?
Fe2 N10 2.075(4) 2_557 ?
N1 C1 1.351(6) . ?
N1 C5 1.360(6) . ?
N2 C6 1.325(5) . ?
N2 N3 1.371(5) . ?
N3 C7 1.328(6) . ?
N4 C6 1.354(6) . ?
N4 C7 1.365(6) . ?
N4 N5 1.426(5) . ?
N5 H1N 0.938(19) . ?
N5 H2N 0.953(19) . ?
N6 C8 1.346(5) . ?
N6 C12 1.350(6) . ?
N7 C13 1.1620(19) . ?
N8 N8A 0.829(16) . ?
N8 C13 1.303(2) . ?
N8 C14 1.306(2) . ?
N9 C14 1.161(2) . ?
N8A C14 1.300(2) . ?
N8A C13 1.301(2) . ?
N9A C14 1.160(2) . ?
N10 C15 1.339(6) . ?
N10 C19 1.360(6) . ?
N11 C20 1.331(5) . ?
N11 N12 1.373(5) . ?
N12 C21 1.325(6) . ?
N13 C20 1.337(6) . ?
N13 C21 1.369(5) . ?
N13 N14 1.433(5) . ?
N14 H3N 0.956(19) . ?
N14 H4N 0.941(19) . ?
N15 C26 1.333(6) . ?
N15 C22 1.346(6) . ?
N16 C27 1.160(2) . ?
N17 N17A 1.00(3) . ?
N17 C28 1.281(7) . ?
N17 C27 1.3007(14) . ?
N18 N18A 0.82(3) . ?
N18 C28 1.158(2) . ?
N17A C28 1.2996(15) . ?
N17A C27 1.37(3) . ?
N18A C28 1.160(2) . ?
C1 C2 1.382(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.392(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.392(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.375(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.447(7) . ?
C7 C8 1.463(6) . ?
C8 C9 1.389(6) . ?
C9 C10 1.381(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.383(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.379(7) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C15 C16 1.394(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.391(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.385(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.393(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.455(6) . ?
C21 C22 1.478(6) . ?
C22 C23 1.382(6) . ?
C23 C24 1.381(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.399(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.384(7) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
