#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:10:58 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179097 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/59/4305955.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_4305955
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                96.498(13)
_cell_angle_beta                 100.932(14)
_cell_angle_gamma                94.820(13)
_cell_formula_units_Z            2
_cell_length_a                   9.2025(16)
_cell_length_b                   10.0195(15)
_cell_length_c                   16.041(2)
_cell_measurement_reflns_used    8180
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      31.35
_cell_measurement_theta_min      3.09
_cell_volume                     1434.4(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      91(2)
_diffrn_measured_fraction_theta_full 0.866
_diffrn_measured_fraction_theta_max 0.866
_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  0.079
_diffrn_reflns_av_sigmaI/netI    0.1149
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_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            8180
_diffrn_reflns_theta_full        31.35
_diffrn_reflns_theta_max         31.35
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    0.582
_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    1.538
_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         0.819
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         8180
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      0.944
_refine_ls_R_factor_all          0.1306
_refine_ls_R_factor_gt           0.0648
_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)+(0.0784P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1471
_refine_ls_wR_factor_ref         0.1770
_reflns_number_gt                4413
_reflns_number_total             8180
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800879c_si_002_2.cif
_cod_data_source_block           feabpt2_90k
_cod_database_code               4305955
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 0.01911(18) Uani 1 2 d S . .
Fe2 Fe 0.0000 0.0000 1.0000 0.02004(18) Uani 1 2 d S . .
N1 N 0.1381(3) 0.9945(3) 0.6128(2) 0.0214(6) Uani 1 1 d . . .
N2 N 0.1693(3) 0.9250(3) 0.45844(19) 0.0205(6) Uani 1 1 d . . .
N3 N 0.2041(3) 0.8831(3) 0.38099(19) 0.0212(6) Uani 1 1 d . . .
N4 N 0.3877(3) 0.8519(3) 0.48557(18) 0.0182(6) Uani 1 1 d . . .
N5 N 0.5227(3) 0.8183(3) 0.5326(2) 0.0219(6) Uani 1 1 d D . .
N6 N 0.5463(3) 0.7410(3) 0.3602(2) 0.0254(7) Uani 1 1 d . . .
N7 N -0.0900(3) 0.8178(3) 0.50562(19) 0.0237(7) Uani 1 1 d D . .
N8 N -0.2301(4) 0.6136(3) 0.53252(19) 0.0352(8) Uani 1 1 d D . .
N9 N -0.3382(8) 0.4091(10) 0.4336(10) 0.058(2) Uani 0.90(6) 1 d PD . .
N9A N -0.340(7) 0.435(9) 0.416(4) 0.058(2) Uani 0.10(6) 1 d PD . .
N10 N 0.1222(3) 0.1359(3) 1.11301(19) 0.0207(6) Uani 1 1 d . . .
N11 N 0.0361(3) 0.1898(3) 0.95379(18) 0.0200(6) Uani 1 1 d . . .
N12 N 0.0063(3) 0.2375(3) 0.87529(19) 0.0219(6) Uani 1 1 d . . .
N13 N 0.1369(3) 0.3985(3) 0.97311(19) 0.0191(6) Uani 1 1 d . . .
N14 N 0.2253(4) 0.5197(3) 1.0133(2) 0.0230(7) Uani 1 1 d D . .
N15 N 0.1208(3) 0.5824(3) 0.8462(2) 0.0250(7) Uani 1 1 d . . .
N16 N -0.2037(3) 0.0574(3) 1.02587(19) 0.0244(7) Uani 1 1 d D . .
N17 N -0.4423(7) 0.1297(12) 1.0489(7) 0.0282(11) Uani 0.45(3) 1 d PDU . .
N18 N -0.5384(13) 0.3449(8) 1.0099(9) 0.0303(11) Uani 0.45(3) 1 d PDU . .
N17A N -0.4229(9) 0.1547(9) 1.0640(6) 0.0282(11) Uani 0.55(3) 1 d PDU . .
N18A N -0.5612(9) 0.3207(10) 0.9898(7) 0.0303(11) Uani 0.55(3) 1 d PDU . .
C1 C 0.1126(4) 1.0355(4) 0.6914(2) 0.0232(8) Uani 1 1 d . . .
H1 H 0.0226 1.0688 0.6955 0.031(4) Uiso 1 1 calc R . .
C2 C 0.2143(4) 1.0301(4) 0.7659(2) 0.0244(8) Uani 1 1 d . . .
H2 H 0.1927 1.0597 0.8188 0.031(4) Uiso 1 1 calc R . .
C3 C 0.3493(4) 0.9800(4) 0.7612(2) 0.0250(8) Uani 1 1 d . . .
H3 H 0.4199 0.9768 0.8106 0.031(4) Uiso 1 1 calc R . .
C4 C 0.3764(4) 0.9345(4) 0.6804(2) 0.0236(8) Uani 1 1 d . . .
H4 H 0.4645 0.8983 0.6750 0.031(4) Uiso 1 1 calc R . .
C5 C 0.2689(4) 0.9447(3) 0.6083(2) 0.0205(7) Uani 1 1 d . . .
C6 C 0.2801(4) 0.9067(3) 0.5204(2) 0.0202(7) Uani 1 1 d . . .
C7 C 0.3367(4) 0.8383(3) 0.3988(2) 0.0195(7) Uani 1 1 d . . .
C8 C 0.4122(4) 0.7804(4) 0.3329(2) 0.0217(7) Uani 1 1 d . . .
C9 C 0.3451(4) 0.7693(4) 0.2467(2) 0.0246(8) Uani 1 1 d . . .
H9 H 0.2523 0.7993 0.2302 0.031(4) Uiso 1 1 calc R . .
C10 C 0.4180(4) 0.7134(4) 0.1864(3) 0.0291(9) Uani 1 1 d . . .
H10 H 0.3752 0.7051 0.1284 0.031(4) Uiso 1 1 calc R . .
C11 C 0.5552(4) 0.6699(4) 0.2130(3) 0.0285(8) Uani 1 1 d . . .
H11 H 0.6068 0.6312 0.1736 0.031(4) Uiso 1 1 calc R . .
C12 C 0.6145(4) 0.6853(4) 0.3003(3) 0.0301(9) Uani 1 1 d . . .
H12 H 0.7068 0.6553 0.3181 0.031(4) Uiso 1 1 calc R . .
C13 C -0.1557(4) 0.7175(3) 0.5128(2) 0.0259(8) Uani 1 1 d D . .
C14 C -0.2836(5) 0.5087(3) 0.4761(2) 0.0329(10) Uani 1 1 d D . .
C15 C 0.1583(4) 0.1020(4) 1.1926(2) 0.0241(8) Uani 1 1 d . . .
H15 H 0.1292 0.0145 1.2016 0.024(3) Uiso 1 1 calc R . .
C16 C 0.2366(4) 0.1911(4) 1.2616(2) 0.0257(8) Uani 1 1 d . . .
H16 H 0.2597 0.1640 1.3156 0.024(3) Uiso 1 1 calc R . .
C17 C 0.2796(5) 0.3206(4) 1.2489(2) 0.0304(9) Uani 1 1 d . . .
H17 H 0.3317 0.3826 1.2945 0.024(3) Uiso 1 1 calc R . .
C18 C 0.2441(4) 0.3582(4) 1.1665(2) 0.0250(8) Uani 1 1 d . . .
H18 H 0.2742 0.4446 1.1560 0.024(3) Uiso 1 1 calc R . .
C19 C 0.1630(4) 0.2633(4) 1.1010(2) 0.0204(7) Uani 1 1 d . . .
C20 C 0.1145(4) 0.2873(3) 1.0117(2) 0.0201(7) Uani 1 1 d . . .
C21 C 0.0700(4) 0.3639(4) 0.8885(2) 0.0193(7) Uani 1 1 d . . .
C22 C 0.0683(4) 0.4524(4) 0.8211(2) 0.0195(7) Uani 1 1 d . . .
C23 C 0.0140(4) 0.3994(4) 0.7360(2) 0.0228(8) Uani 1 1 d . . .
H23 H -0.0237 0.3090 0.7211 0.024(3) Uiso 1 1 calc R . .
C24 C 0.0174(4) 0.4847(4) 0.6734(2) 0.0248(8) Uani 1 1 d . . .
H24 H -0.0176 0.4525 0.6158 0.024(3) Uiso 1 1 calc R . .
C25 C 0.0737(4) 0.6175(4) 0.6990(3) 0.0274(8) Uani 1 1 d . . .
H25 H 0.0782 0.6770 0.6588 0.024(3) Uiso 1 1 calc R . .
C26 C 0.1230(4) 0.6611(4) 0.7847(3) 0.0292(9) Uani 1 1 d . . .
H26 H 0.1605 0.7513 0.8010 0.024(3) Uiso 1 1 calc R . .
C27 C -0.3116(3) 0.1025(4) 1.0368(2) 0.0261(8) Uani 1 1 d D . .
C28 C -0.4912(4) 0.2440(4) 1.0235(2) 0.0280(8) Uani 1 1 d D . .
H1N H 0.582(4) 0.792(4) 0.493(2) 0.031(4) Uiso 1 1 d D . .
H2N H 0.492(4) 0.738(3) 0.551(3) 0.031(4) Uiso 1 1 d D . .
H3N H 0.222(4) 0.589(3) 0.975(2) 0.024(3) Uiso 1 1 d D . .
H4N H 0.326(2) 0.502(4) 1.013(2) 0.024(3) 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 89.43(12) 2_576 2_576 ?
N7 Fe1 N1 90.57(12) . 2_576 ?
N2 Fe1 N1 99.80(12) . 2_576 ?
N2 Fe1 N1 80.20(12) 2_576 2_576 ?
N7 Fe1 N1 90.57(12) 2_576 . ?
N7 Fe1 N1 89.43(12) . . ?
N2 Fe1 N1 80.20(12) . . ?
N2 Fe1 N1 99.80(12) 2_576 . ?
N1 Fe1 N1 180.000(1) 2_576 . ?
N16 Fe2 N16 180.000(1) 2_557 . ?
N16 Fe2 N11 91.47(11) 2_557 . ?
N16 Fe2 N11 88.53(11) . . ?
N16 Fe2 N11 88.53(11) 2_557 2_557 ?
N16 Fe2 N11 91.47(11) . 2_557 ?
N11 Fe2 N11 180.000(1) . 2_557 ?
N16 Fe2 N10 90.47(12) 2_557 2_557 ?
N16 Fe2 N10 89.53(12) . 2_557 ?
N11 Fe2 N10 104.41(11) . 2_557 ?
N11 Fe2 N10 75.59(11) 2_557 2_557 ?
N16 Fe2 N10 89.53(12) 2_557 . ?
N16 Fe2 N10 90.47(12) . . ?
N11 Fe2 N10 75.59(11) . . ?
N11 Fe2 N10 104.41(11) 2_557 . ?
N10 Fe2 N10 180.000(1) 2_557 . ?
C1 N1 C5 117.6(3) . . ?
C1 N1 Fe1 126.5(3) . . ?
C5 N1 Fe1 115.9(2) . . ?
C6 N2 N3 109.0(3) . . ?
C6 N2 Fe1 113.9(2) . . ?
N3 N2 Fe1 137.2(2) . . ?
C7 N3 N2 106.0(3) . . ?
C6 N4 C7 105.5(3) . . ?
C6 N4 N5 125.0(3) . . ?
C7 N4 N5 129.6(3) . . ?
N4 N5 H1N 107(3) . . ?
N4 N5 H2N 102(3) . . ?
H1N N5 H2N 104(4) . . ?
C8 N6 C12 116.9(3) . . ?
C13 N7 Fe1 172.0(3) . . ?
C13 N8 C14 121.6(3) . . ?
C19 N10 C15 118.0(3) . . ?
C19 N10 Fe2 116.7(2) . . ?
C15 N10 Fe2 125.3(3) . . ?
C20 N11 N12 108.9(3) . . ?
C20 N11 Fe2 114.8(2) . . ?
N12 N11 Fe2 136.1(2) . . ?
C21 N12 N11 105.9(3) . . ?
C20 N13 C21 106.2(3) . . ?
C20 N13 N14 124.9(3) . . ?
C21 N13 N14 128.6(3) . . ?
N13 N14 H3N 112(2) . . ?
N13 N14 H4N 105(2) . . ?
H3N N14 H4N 97(3) . . ?
C26 N15 C22 116.8(3) . . ?
C27 N16 Fe2 172.3(3) . . ?
C27 N17 C28 117.7(6) . . ?
C28 N17A C27 120.1(5) . . ?
N1 C1 C2 122.9(3) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C1 C2 C3 119.5(3) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C2 C3 C4 118.4(3) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 H3 120.8 . . ?
C5 C4 C3 118.6(3) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
N1 C5 C4 123.0(3) . . ?
N1 C5 C6 111.0(3) . . ?
C4 C5 C6 126.0(3) . . ?
N2 C6 N4 109.2(3) . . ?
N2 C6 C5 119.0(3) . . ?
N4 C6 C5 131.8(3) . . ?
N3 C7 N4 110.3(3) . . ?
N3 C7 C8 123.2(3) . . ?
N4 C7 C8 126.4(3) . . ?
N6 C8 C9 123.0(3) . . ?
N6 C8 C7 116.7(3) . . ?
C9 C8 C7 120.3(3) . . ?
C10 C9 C8 119.0(4) . . ?
C10 C9 H9 120.5 . . ?
C8 C9 H9 120.5 . . ?
C9 C10 C11 119.0(4) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 H10 120.5 . . ?
C10 C11 C12 118.2(4) . . ?
C10 C11 H11 120.9 . . ?
C12 C11 H11 120.9 . . ?
N6 C12 C11 123.8(4) . . ?
N6 C12 H12 118.1 . . ?
C11 C12 H12 118.1 . . ?
N7 C13 N8 171.3(4) . . ?
N9A C14 N9 20(5) . . ?
N9A C14 N8 166(6) . . ?
N9 C14 N8 171.8(9) . . ?
N10 C15 C16 123.0(3) . . ?
N10 C15 H15 118.5 . . ?
C16 C15 H15 118.5 . . ?
C17 C16 C15 118.9(3) . . ?
C17 C16 H16 120.6 . . ?
C15 C16 H16 120.6 . . ?
C16 C17 C18 119.2(4) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
C19 C18 C17 118.3(3) . . ?
C19 C18 H18 120.8 . . ?
C17 C18 H18 120.8 . . ?
N10 C19 C18 122.5(3) . . ?
N10 C19 C20 112.4(3) . . ?
C18 C19 C20 125.0(3) . . ?
N11 C20 N13 108.8(3) . . ?
N11 C20 C19 120.4(3) . . ?
N13 C20 C19 130.8(3) . . ?
N12 C21 N13 110.1(3) . . ?
N12 C21 C22 124.2(3) . . ?
N13 C21 C22 125.7(3) . . ?
N15 C22 C23 123.2(3) . . ?
N15 C22 C21 117.1(3) . . ?
C23 C22 C21 119.8(3) . . ?
C22 C23 C24 118.5(3) . . ?
C22 C23 H23 120.7 . . ?
C24 C23 H23 120.7 . . ?
C25 C24 C23 118.3(3) . . ?
C25 C24 H24 120.8 . . ?
C23 C24 H24 120.8 . . ?
C26 C25 C24 118.9(4) . . ?
C26 C25 H25 120.5 . . ?
C24 C25 H25 120.5 . . ?
N15 C26 C25 124.2(4) . . ?
N15 C26 H26 117.9 . . ?
C25 C26 H26 117.9 . . ?
N16 C27 N17 169.2(6) . . ?
N16 C27 N17A 169.6(5) . . ?
N17 C27 N17A 14.9(6) . . ?
N18A C28 N18 19.6(6) . . ?
N18A C28 N17A 174.9(6) . . ?
N18 C28 N17A 160.6(7) . . ?
N18A C28 N17 163.4(6) . . ?
N18 C28 N17 172.6(7) . . ?
N17A C28 N17 14.6(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 1.959(2) 2_576 ?
Fe1 N7 1.959(2) . ?
Fe1 N2 1.979(3) . ?
Fe1 N2 1.979(3) 2_576 ?
Fe1 N1 2.014(3) 2_576 ?
Fe1 N1 2.014(3) . ?
Fe2 N16 2.107(3) 2_557 ?
Fe2 N16 2.107(3) . ?
Fe2 N11 2.140(3) . ?
Fe2 N11 2.140(3) 2_557 ?
Fe2 N10 2.194(3) 2_557 ?
Fe2 N10 2.194(3) . ?
N1 C1 1.350(5) . ?
N1 C5 1.352(5) . ?
N2 C6 1.322(4) . ?
N2 N3 1.370(4) . ?
N3 C7 1.327(4) . ?
N4 C6 1.351(5) . ?
N4 C7 1.369(4) . ?
N4 N5 1.413(4) . ?
N5 H1N 0.941(19) . ?
N5 H2N 0.922(19) . ?
N6 C8 1.336(5) . ?
N6 C12 1.340(5) . ?
N7 C13 1.1573(18) . ?
N8 C13 1.2994(19) . ?
N8 C14 1.3018(19) . ?
N9 C14 1.160(2) . ?
N9A C14 1.160(2) . ?
N10 C19 1.345(5) . ?
N10 C15 1.347(4) . ?
N11 C20 1.327(4) . ?
N11 N12 1.385(4) . ?
N12 C21 1.327(5) . ?
N13 C20 1.353(4) . ?
N13 C21 1.372(4) . ?
N13 N14 1.418(4) . ?
N14 H3N 0.974(18) . ?
N14 H4N 0.964(18) . ?
N15 C26 1.333(5) . ?
N15 C22 1.339(5) . ?
N16 C27 1.1601(19) . ?
N17 C27 1.3000(15) . ?
N17 C28 1.343(9) . ?
N18 C28 1.160(2) . ?
N17A C28 1.2992(14) . ?
N17A C27 1.311(7) . ?
N18A C28 1.159(2) . ?
C1 C2 1.381(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.390(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.400(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.391(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.444(5) . ?
C7 C8 1.464(5) . ?
C8 C9 1.391(5) . ?
C9 C10 1.374(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.378(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.389(6) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C15 C16 1.380(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.372(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.402(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.387(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.471(5) . ?
C21 C22 1.473(5) . ?
C22 C23 1.388(5) . ?
C23 C24 1.393(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.374(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.372(6) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
