#------------------------------------------------------------------------------
#$Date: 2020-05-20 00:13:43 +0300 (Wed, 20 May 2020) $
#$Revision: 252173 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/76/4517679.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_4517679
loop_
_publ_author_name
'Vegiraju, Sureshraju'
'Torimtubun, Alfonsina Abat Amelenan'
'Lin, Po-Shen'
'Tsai, Hsin-Chia'
'Lien, Wei-Chieh'
'Chen, Cheng-Shiun'
'He, Guan-Yu'
'Lin, Chih-Yu'
'Zheng, Ding'
'Huang, Yi-Fan'
'Wu, Yi-Ching'
'Yau, Shuehlin'
'Lee, Gene-Hsiang'
'Tung, Shih-Huang'
'Wang, Chien-Lung'
'Liu, Cheng-Liang'
'Chen, Ming-Chou'
'Facchetti, Antonio'
_publ_section_title
;
 Solution Processable Quinoidal Dithioalkylterthiophene Based Small
 Molecules-Pseudo Pentathienoacenes via Intramolecular S⋯S Lock for
 High Performance n-type Organic Field Effect Transistors.
;
_journal_name_full               'ACS applied materials & interfaces'
_journal_paper_doi               10.1021/acsami.0c03477
_journal_year                    2020
_chemical_formula_sum            'C46 H62 N4 S3'
_chemical_formula_weight         767.17
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                99.6539(8)
_cell_angle_beta                 90.2718(8)
_cell_angle_gamma                101.9200(8)
_cell_formula_units_Z            2
_cell_length_a                   8.9140(2)
_cell_length_b                   9.9620(2)
_cell_length_c                   25.5372(5)
_cell_measurement_reflns_used    9912
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      70.24
_cell_measurement_theta_min      3.51
_cell_volume                     2185.59(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0160
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            14156
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         69.993
_diffrn_reflns_theta_min         3.514
_exptl_absorpt_coefficient_mu    1.810
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.6393
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_description       block
_exptl_crystal_F_000             828
_exptl_crystal_size_max          0.182
_exptl_crystal_size_mid          0.093
_exptl_crystal_size_min          0.051
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.036
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         8242
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0326
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0376P)²+0.7918P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0815
_refine_ls_wR_factor_ref         0.0859
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7408
_reflns_number_total             8242
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            am0c03477_si_003.cif
_cod_data_source_block           ic18420
_cod_database_code               4517679
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.734
_shelx_estimated_absorpt_t_max   0.913
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S -0.30692(4) 0.61003(3) 0.33634(2) 0.02788(8) Uani 1 1 d . . . . .
S2 S -0.29937(4) 0.27202(3) 0.42591(2) 0.03174(9) Uani 1 1 d . . . . .
S3 S -0.04068(4) -0.06127(3) 0.40229(2) 0.02876(9) Uani 1 1 d . . . . .
C1 C -0.43442(15) 0.70127(14) 0.36947(5) 0.0280(3) Uani 1 1 d . . . . .
C2 C -0.50248(16) 0.63355(15) 0.41126(6) 0.0337(3) Uani 1 1 d . . . . .
H2 H -0.5772 0.6663 0.4335 0.040 Uiso 1 1 calc R U . . .
C3 C -0.44973(16) 0.51797(15) 0.41600(6) 0.0328(3) Uani 1 1 d . . . . .
H3 H -0.4850 0.4620 0.4419 0.039 Uiso 1 1 calc R U . . .
C4 C -0.33706(15) 0.48658(14) 0.37907(5) 0.0271(3) Uani 1 1 d . . . . .
C5 C -0.26047(15) 0.37829(13) 0.37751(5) 0.0258(3) Uani 1 1 d . . . . .
C6 C -0.14914(14) 0.33326(13) 0.34218(5) 0.0246(3) Uani 1 1 d . . . . .
C7 C -0.10284(14) 0.21729(13) 0.35353(5) 0.0246(3) Uani 1 1 d . . . . .
C8 C -0.17285(15) 0.16857(13) 0.39927(5) 0.0256(3) Uani 1 1 d . . . . .
C9 C -0.15843(15) 0.05696(13) 0.42332(5) 0.0267(3) Uani 1 1 d . . . . .
C10 C -0.23804(16) 0.01813(14) 0.46868(5) 0.0278(3) Uani 1 1 d . . . . .
H10 H -0.3064 0.0700 0.4867 0.033 Uiso 1 1 calc R U . . .
C11 C -0.20920(16) -0.09744(15) 0.48410(5) 0.0315(3) Uani 1 1 d . . . . .
H11 H -0.2549 -0.1344 0.5136 0.038 Uiso 1 1 calc R U . . .
C12 C -0.10323(16) -0.15818(14) 0.45156(5) 0.0287(3) Uani 1 1 d . . . . .
C13 C -0.45927(16) 0.82380(14) 0.35611(5) 0.0290(3) Uani 1 1 d . . . . .
C14 C -0.38566(16) 0.88117(14) 0.31298(6) 0.0310(3) Uani 1 1 d . . . . .
C15 C -0.55563(17) 0.90161(15) 0.38697(6) 0.0336(3) Uani 1 1 d . . . . .
C16 C -0.05437(17) -0.27911(14) 0.45592(5) 0.0317(3) Uani 1 1 d . . . . .
C17 C 0.05021(17) -0.33014(15) 0.41957(6) 0.0334(3) Uani 1 1 d . . . . .
C18 C -0.11642(19) -0.35798(15) 0.49543(6) 0.0383(3) Uani 1 1 d . . . . .
C19 C -0.09658(15) 0.40020(13) 0.29505(5) 0.0257(3) Uani 1 1 d . . . . .
H19A H 0.0048 0.3804 0.2849 0.031 Uiso 1 1 calc R U . . .
H19B H -0.0845 0.5024 0.3049 0.031 Uiso 1 1 calc R U . . .
C20 C -0.21086(15) 0.34641(14) 0.24743(5) 0.0285(3) Uani 1 1 d . . . . .
H20A H -0.2236 0.2440 0.2381 0.034 Uiso 1 1 calc R U . . .
H20B H -0.3119 0.3666 0.2577 0.034 Uiso 1 1 calc R U . . .
C21 C -0.16075(16) 0.41134(15) 0.19844(5) 0.0302(3) Uani 1 1 d . . . . .
H21A H -0.2510 0.3965 0.1738 0.036 Uiso 1 1 calc R U . . .
H21B H -0.1243 0.5130 0.2097 0.036 Uiso 1 1 calc R U . . .
C22 C -0.03452(16) 0.35264(15) 0.16872(5) 0.0315(3) Uani 1 1 d . . . . .
H22A H -0.0683 0.2503 0.1590 0.038 Uiso 1 1 calc R U . . .
H22B H 0.0582 0.3724 0.1925 0.038 Uiso 1 1 calc R U . . .
C23 C 0.00650(17) 0.41359(15) 0.11849(5) 0.0331(3) Uani 1 1 d . . . . .
H23A H -0.0884 0.4014 0.0963 0.040 Uiso 1 1 calc R U . . .
H23B H 0.0484 0.5148 0.1287 0.040 Uiso 1 1 calc R U . . .
C24 C 0.12253(17) 0.34809(16) 0.08540(5) 0.0338(3) Uani 1 1 d . . . . .
H24A H 0.0814 0.2466 0.0756 0.041 Uiso 1 1 calc R U . . .
H24B H 0.2182 0.3617 0.1073 0.041 Uiso 1 1 calc R U . . .
C25 C 0.16046(17) 0.40866(16) 0.03494(6) 0.0343(3) Uani 1 1 d . . . . .
H25A H 0.0643 0.3974 0.0136 0.041 Uiso 1 1 calc R U . . .
H25B H 0.2039 0.5097 0.0449 0.041 Uiso 1 1 calc R U . . .
C26 C 0.27313(17) 0.34151(16) 0.00082(6) 0.0350(3) Uani 1 1 d . . . . .
H26A H 0.2299 0.2404 -0.0091 0.042 Uiso 1 1 calc R U . . .
H26B H 0.3695 0.3531 0.0221 0.042 Uiso 1 1 calc R U . . .
C27 C 0.31025(17) 0.40212(16) -0.04970(6) 0.0350(3) Uani 1 1 d . . . . .
H27A H 0.2138 0.3909 -0.0709 0.042 Uiso 1 1 calc R U . . .
H27B H 0.3539 0.5031 -0.0398 0.042 Uiso 1 1 calc R U . . .
C28 C 0.42249(17) 0.33471(16) -0.08409(6) 0.0353(3) Uani 1 1 d . . . . .
H28A H 0.3777 0.2341 -0.0947 0.042 Uiso 1 1 calc R U . . .
H28B H 0.5181 0.3439 -0.0627 0.042 Uiso 1 1 calc R U . . .
C29 C 0.46245(17) 0.39758(16) -0.13395(6) 0.0351(3) Uani 1 1 d . . . . .
H29A H 0.3671 0.3868 -0.1557 0.042 Uiso 1 1 calc R U . . .
H29B H 0.5053 0.4986 -0.1233 0.042 Uiso 1 1 calc R U . . .
C30 C 0.57676(17) 0.33236(16) -0.16789(6) 0.0357(3) Uani 1 1 d . . . . .
H30A H 0.5326 0.2319 -0.1794 0.043 Uiso 1 1 calc R U . . .
H30B H 0.6710 0.3407 -0.1459 0.043 Uiso 1 1 calc R U . . .
C31 C 0.61992(19) 0.39804(17) -0.21682(6) 0.0404(3) Uani 1 1 d . . . . .
H31A H 0.6617 0.4990 -0.2055 0.049 Uiso 1 1 calc R U . . .
H31B H 0.5262 0.3874 -0.2394 0.049 Uiso 1 1 calc R U . . .
C32 C 0.7376(2) 0.3342(2) -0.24970(7) 0.0520(4) Uani 1 1 d . . . . .
H32A H 0.8337 0.3509 -0.2285 0.078 Uiso 1 1 calc R U . . .
H32B H 0.7564 0.3769 -0.2816 0.078 Uiso 1 1 calc R U . . .
H32C H 0.6985 0.2337 -0.2602 0.078 Uiso 1 1 calc R U . . .
C33 C 0.00982(15) 0.14897(14) 0.32102(5) 0.0269(3) Uani 1 1 d . . . . .
H33A H 0.0012 0.1642 0.2839 0.032 Uiso 1 1 calc R U . . .
H33B H -0.0177 0.0473 0.3207 0.032 Uiso 1 1 calc R U . . .
C34 C 0.17700(16) 0.20392(15) 0.34181(5) 0.0317(3) Uani 1 1 d . . . . .
H34A H 0.2035 0.3062 0.3439 0.038 Uiso 1 1 calc R U . . .
H34B H 0.1876 0.1837 0.3781 0.038 Uiso 1 1 calc R U . . .
C35 C 0.28883(16) 0.13788(16) 0.30605(6) 0.0346(3) Uani 1 1 d . . . . .
H35A H 0.3904 0.1595 0.3250 0.042 Uiso 1 1 calc R U . . .
H35B H 0.2524 0.0355 0.2997 0.042 Uiso 1 1 calc R U . . .
C36 C 0.30784(17) 0.18678(16) 0.25253(6) 0.0360(3) Uani 1 1 d . . . . .
H36A H 0.2052 0.1744 0.2352 0.043 Uiso 1 1 calc R U . . .
H36B H 0.3550 0.2875 0.2586 0.043 Uiso 1 1 calc R U . . .
C37 C 0.40622(16) 0.10914(15) 0.21526(6) 0.0322(3) Uani 1 1 d . . . . .
H37A H 0.3538 0.0099 0.2063 0.039 Uiso 1 1 calc R U . . .
H37B H 0.5052 0.1137 0.2339 0.039 Uiso 1 1 calc R U . . .
C38 C 0.43801(16) 0.16719(15) 0.16385(6) 0.0331(3) Uani 1 1 d . . . . .
H38A H 0.3395 0.1565 0.1440 0.040 Uiso 1 1 calc R U . . .
H38B H 0.4836 0.2680 0.1728 0.040 Uiso 1 1 calc R U . . .
C39 C 0.54549(16) 0.09623(15) 0.12811(5) 0.0324(3) Uani 1 1 d . . . . .
H39A H 0.4981 -0.0040 0.1180 0.039 Uiso 1 1 calc R U . . .
H39B H 0.6426 0.1038 0.1484 0.039 Uiso 1 1 calc R U . . .
C40 C 0.58184(16) 0.15797(15) 0.07772(5) 0.0326(3) Uani 1 1 d . . . . .
H40A H 0.4853 0.1461 0.0565 0.039 Uiso 1 1 calc R U . . .
H40B H 0.6243 0.2591 0.0878 0.039 Uiso 1 1 calc R U . . .
C41 C 0.69514(16) 0.09227(15) 0.04329(5) 0.0325(3) Uani 1 1 d . . . . .
H41A H 0.6522 -0.0088 0.0330 0.039 Uiso 1 1 calc R U . . .
H41B H 0.7913 0.1035 0.0646 0.039 Uiso 1 1 calc R U . . .
C42 C 0.73329(16) 0.15394(15) -0.00704(5) 0.0324(3) Uani 1 1 d . . . . .
H42A H 0.6372 0.1432 -0.0284 0.039 Uiso 1 1 calc R U . . .
H42B H 0.7771 0.2549 0.0031 0.039 Uiso 1 1 calc R U . . .
C43 C 0.84606(17) 0.08644(15) -0.04123(6) 0.0337(3) Uani 1 1 d . . . . .
H43A H 0.8024 -0.0146 -0.0511 0.040 Uiso 1 1 calc R U . . .
H43B H 0.9421 0.0977 -0.0198 0.040 Uiso 1 1 calc R U . . .
C44 C 0.88465(17) 0.14610(16) -0.09183(6) 0.0347(3) Uani 1 1 d . . . . .
H44A H 0.7887 0.1352 -0.1132 0.042 Uiso 1 1 calc R U . . .
H44B H 0.9290 0.2470 -0.0821 0.042 Uiso 1 1 calc R U . . .
C45 C 0.99664(19) 0.07738(18) -0.12568(6) 0.0430(4) Uani 1 1 d . . . . .
H45A H 0.9524 -0.0236 -0.1353 0.052 Uiso 1 1 calc R U . . .
H45B H 1.0927 0.0885 -0.1043 0.052 Uiso 1 1 calc R U . . .
C46 C 1.0348(2) 0.1366(2) -0.17631(7) 0.0578(5) Uani 1 1 d . . . . .
H46A H 0.9411 0.1220 -0.1986 0.087 Uiso 1 1 calc R U . . .
H46B H 1.1091 0.0895 -0.1958 0.087 Uiso 1 1 calc R U . . .
H46C H 1.0789 0.2366 -0.1672 0.087 Uiso 1 1 calc R U . . .
N1 N -0.32631(16) 0.92775(15) 0.27837(5) 0.0450(3) Uani 1 1 d . . . . .
N2 N -0.62833(17) 0.96688(15) 0.41259(6) 0.0480(3) Uani 1 1 d . . . . .
N3 N 0.13294(16) -0.36657(15) 0.38854(6) 0.0468(3) Uani 1 1 d . . . . .
N4 N -0.1731(2) -0.41903(16) 0.52683(6) 0.0583(4) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
C1 S1 C4 92.11(6) . . ?
C8 S2 C5 92.19(6) . . ?
C12 S3 C9 91.94(6) . . ?
C13 C1 C2 127.04(12) . . ?
C13 C1 S1 122.25(10) . . ?
C2 C1 S1 110.69(10) . . ?
C3 C2 C1 113.13(12) . . ?
C2 C3 C4 114.91(12) . . ?
C5 C4 C3 125.88(12) . . ?
C5 C4 S1 125.03(10) . . ?
C3 C4 S1 109.08(10) . . ?
C4 C5 C6 131.56(12) . . ?
C4 C5 S2 118.06(10) . . ?
C6 C5 S2 110.39(9) . . ?
C7 C6 C5 113.54(11) . . ?
C7 C6 C19 123.25(11) . . ?
C5 C6 C19 123.08(11) . . ?
C6 C7 C8 113.32(11) . . ?
C6 C7 C33 123.06(11) . . ?
C8 C7 C33 123.62(11) . . ?
C9 C8 C7 131.42(12) . . ?
C9 C8 S2 118.02(10) . . ?
C7 C8 S2 110.55(9) . . ?
C8 C9 C10 125.73(12) . . ?
C8 C9 S3 125.32(10) . . ?
C10 C9 S3 108.95(9) . . ?
C11 C10 C9 115.19(12) . . ?
C10 C11 C12 112.94(12) . . ?
C16 C12 C11 126.91(13) . . ?
C16 C12 S3 122.13(11) . . ?
C11 C12 S3 110.95(10) . . ?
C1 C13 C14 122.13(12) . . ?
C1 C13 C15 120.57(12) . . ?
C14 C13 C15 117.25(12) . . ?
N1 C14 C13 179.79(18) . . ?
N2 C15 C13 177.61(18) . . ?
C12 C16 C18 119.37(13) . . ?
C12 C16 C17 120.98(13) . . ?
C18 C16 C17 119.54(12) . . ?
N3 C17 C16 176.37(15) . . ?
N4 C18 C16 176.48(18) . . ?
C6 C19 C20 111.55(10) . . ?
C21 C20 C19 113.14(11) . . ?
C22 C21 C20 113.97(11) . . ?
C21 C22 C23 112.65(11) . . ?
C24 C23 C22 113.91(12) . . ?
C23 C24 C25 113.24(12) . . ?
C26 C25 C24 113.75(12) . . ?
C25 C26 C27 113.54(12) . . ?
C28 C27 C26 113.70(12) . . ?
C27 C28 C29 113.69(12) . . ?
C30 C29 C28 113.87(12) . . ?
C29 C30 C31 113.77(12) . . ?
C30 C31 C32 113.22(14) . . ?
C7 C33 C34 113.45(11) . . ?
C35 C34 C33 111.91(11) . . ?
C36 C35 C34 114.05(12) . . ?
C37 C36 C35 113.32(12) . . ?
C36 C37 C38 113.34(12) . . ?
C39 C38 C37 113.51(12) . . ?
C38 C39 C40 113.44(12) . . ?
C41 C40 C39 113.62(12) . . ?
C40 C41 C42 114.09(12) . . ?
C43 C42 C41 113.44(12) . . ?
C42 C43 C44 114.15(12) . . ?
C45 C44 C43 113.58(12) . . ?
C44 C45 C46 113.60(14) . . ?
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
S1 C1 1.7353(13) . ?
S1 C4 1.7582(13) . ?
S2 C8 1.7461(13) . ?
S2 C5 1.7495(13) . ?
S3 C12 1.7374(13) . ?
S3 C9 1.7554(13) . ?
C1 C13 1.3806(19) . ?
C1 C2 1.4285(19) . ?
C2 C3 1.353(2) . ?
C3 C4 1.4268(18) . ?
C4 C5 1.3862(19) . ?
C5 C6 1.4341(17) . ?
C6 C7 1.3774(18) . ?
C6 C19 1.5027(16) . ?
C7 C8 1.4357(17) . ?
C7 C33 1.5040(17) . ?
C8 C9 1.3847(18) . ?
C9 C10 1.4281(18) . ?
C10 C11 1.3490(19) . ?
C11 C12 1.4226(19) . ?
C12 C16 1.3837(19) . ?
C13 C14 1.4259(19) . ?
C13 C15 1.4271(19) . ?
C14 N1 1.1475(19) . ?
C15 N2 1.1429(19) . ?
C16 C18 1.426(2) . ?
C16 C17 1.426(2) . ?
C17 N3 1.150(2) . ?
C18 N4 1.144(2) . ?
C19 C20 1.5323(18) . ?
C20 C21 1.5299(17) . ?
C21 C22 1.5216(18) . ?
C22 C23 1.5236(18) . ?
C23 C24 1.5206(19) . ?
C24 C25 1.5231(18) . ?
C25 C26 1.5184(19) . ?
C26 C27 1.5236(18) . ?
C27 C28 1.5202(19) . ?
C28 C29 1.5231(18) . ?
C29 C30 1.5181(19) . ?
C30 C31 1.5208(19) . ?
C31 C32 1.521(2) . ?
C33 C34 1.5363(19) . ?
C34 C35 1.5291(18) . ?
C35 C36 1.5249(19) . ?
C36 C37 1.5214(19) . ?
C37 C38 1.5261(18) . ?
C38 C39 1.5239(18) . ?
C39 C40 1.5251(18) . ?
C40 C41 1.5199(19) . ?
C41 C42 1.5255(18) . ?
C42 C43 1.5218(19) . ?
C43 C44 1.5227(18) . ?
C44 C45 1.518(2) . ?
C45 C46 1.521(2) . ?
