#------------------------------------------------------------------------------
#$Date: 2020-05-20 00:14:10 +0300 (Wed, 20 May 2020) $
#$Revision: 252174 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/76/4517680.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_4517680
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 S5'
_chemical_formula_weight         831.29
_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                95.6826(7)
_cell_angle_beta                 98.3893(7)
_cell_angle_gamma                95.2272(7)
_cell_formula_units_Z            2
_cell_length_a                   8.6465(2)
_cell_length_b                   9.1137(2)
_cell_length_c                   29.1267(6)
_cell_measurement_reflns_used    9732
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      70.08
_cell_measurement_theta_min      4.90
_cell_volume                     2246.49(9)
_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 0.992
_diffrn_measured_fraction_theta_max 0.989
_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  0.0161
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            12562
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         69.956
_diffrn_reflns_theta_min         3.087
_exptl_absorpt_coefficient_mu    2.646
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.5841
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_description       needle
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.372
_exptl_crystal_size_mid          0.056
_exptl_crystal_size_min          0.039
_refine_diff_density_max         0.235
_refine_diff_density_min         -0.193
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         8429
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0303
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0334P)²+0.7578P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0757
_refine_ls_wR_factor_ref         0.0790
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7764
_reflns_number_total             8429
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            am0c03477_si_002.cif
_cod_data_source_block           ic18384
_cod_database_code               4517680
_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   0.439
_shelx_estimated_absorpt_t_max   0.904
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 0.73336(4) 0.30046(4) 0.07342(2) 0.03263(9) Uani 1 1 d . . . . .
S2 S 0.87341(4) 0.76685(4) 0.13081(2) 0.02960(8) Uani 1 1 d . . . . .
S3 S 0.47456(4) -0.05659(4) 0.13189(2) 0.02907(8) Uani 1 1 d . . . . .
S4 S 0.71104(4) 0.58745(4) 0.19866(2) 0.02835(8) Uani 1 1 d . . . . .
S5 S 0.56363(4) 0.22848(4) 0.20198(2) 0.02877(8) Uani 1 1 d . . . . .
C1 C 0.76347(17) 0.46533(16) 0.11134(5) 0.0287(3) Uani 1 1 d . . . . .
C2 C 0.70029(16) 0.44224(15) 0.15324(4) 0.0268(3) Uani 1 1 d . . . . .
C3 C 0.63310(16) 0.29965(15) 0.15391(4) 0.0266(3) Uani 1 1 d . . . . .
C4 C 0.63785(16) 0.20383(16) 0.11220(5) 0.0276(3) Uani 1 1 d . . . . .
C5 C 0.84213(17) 0.58993(16) 0.09864(5) 0.0303(3) Uani 1 1 d . . . . .
C6 C 0.91150(19) 0.59455(18) 0.05720(5) 0.0370(3) Uani 1 1 d . . . . .
H6 H 0.9070 0.5101 0.0349 0.044 Uiso 1 1 calc R U . . .
C7 C 0.98416(19) 0.72847(18) 0.05202(5) 0.0383(3) Uani 1 1 d . . . . .
H7 H 1.0354 0.7469 0.0261 0.046 Uiso 1 1 calc R U . . .
C8 C 0.97585(17) 0.83878(17) 0.08944(5) 0.0320(3) Uani 1 1 d . . . . .
C9 C 1.03850(17) 0.98499(17) 0.09358(5) 0.0338(3) Uani 1 1 d . . . . .
C10 C 1.1255(2) 1.03515(18) 0.05902(6) 0.0401(4) Uani 1 1 d . . . . .
C11 C 1.01968(18) 1.09003(18) 0.13160(5) 0.0367(3) Uani 1 1 d . . . . .
C12 C 0.58212(16) 0.05627(16) 0.09928(5) 0.0280(3) Uani 1 1 d . . . . .
C13 C 0.60370(17) -0.02744(16) 0.05715(5) 0.0313(3) Uani 1 1 d . . . . .
H13 H 0.6591 0.0140 0.0348 0.038 Uiso 1 1 calc R U . . .
C14 C 0.53943(17) -0.17036(17) 0.05131(5) 0.0328(3) Uani 1 1 d . . . . .
H14 H 0.5467 -0.2388 0.0251 0.039 Uiso 1 1 calc R U . . .
C15 C 0.45946(17) -0.20698(16) 0.08895(5) 0.0298(3) Uani 1 1 d . . . . .
C16 C 0.37944(17) -0.34249(16) 0.09243(5) 0.0328(3) Uani 1 1 d . . . . .
C17 C 0.3734(2) -0.46420(18) 0.05696(6) 0.0403(4) Uani 1 1 d . . . . .
C18 C 0.29534(18) -0.37031(16) 0.12983(5) 0.0356(3) Uani 1 1 d . . . . .
C19 C 0.91406(17) 0.58696(17) 0.22775(5) 0.0328(3) Uani 1 1 d . . . . .
H19A H 0.9800 0.5572 0.2041 0.039 Uiso 1 1 calc R U . . .
H19B H 0.9549 0.6889 0.2419 0.039 Uiso 1 1 calc R U . . .
C20 C 0.92929(17) 0.48310(17) 0.26555(5) 0.0318(3) Uani 1 1 d . . . . .
H20A H 1.0423 0.4788 0.2769 0.038 Uiso 1 1 calc R U . . .
H20B H 0.8836 0.3821 0.2517 0.038 Uiso 1 1 calc R U . . .
C21 C 0.84843(18) 0.52932(16) 0.30705(5) 0.0323(3) Uani 1 1 d . . . . .
H21A H 0.8934 0.6306 0.3208 0.039 Uiso 1 1 calc R U . . .
H21B H 0.7352 0.5326 0.2958 0.039 Uiso 1 1 calc R U . . .
C22 C 0.86560(18) 0.42538(17) 0.34488(5) 0.0332(3) Uani 1 1 d . . . . .
H22A H 0.9783 0.4127 0.3534 0.040 Uiso 1 1 calc R U . . .
H22B H 0.8095 0.3269 0.3321 0.040 Uiso 1 1 calc R U . . .
C23 C 0.80173(18) 0.48044(17) 0.38878(5) 0.0330(3) Uani 1 1 d . . . . .
H23A H 0.6886 0.4916 0.3803 0.040 Uiso 1 1 calc R U . . .
H23B H 0.8566 0.5796 0.4012 0.040 Uiso 1 1 calc R U . . .
C24 C 0.82128(18) 0.37757(17) 0.42693(5) 0.0334(3) Uani 1 1 d . . . . .
H24A H 0.7624 0.2797 0.4149 0.040 Uiso 1 1 calc R U . . .
H24B H 0.9338 0.3628 0.4343 0.040 Uiso 1 1 calc R U . . .
C25 C 0.76423(18) 0.43535(17) 0.47162(5) 0.0328(3) Uani 1 1 d . . . . .
H25A H 0.6517 0.4503 0.4643 0.039 Uiso 1 1 calc R U . . .
H25B H 0.8233 0.5330 0.4838 0.039 Uiso 1 1 calc R U . . .
C26 C 0.78385(18) 0.33159(17) 0.50951(5) 0.0334(3) Uani 1 1 d . . . . .
H26A H 0.7248 0.2340 0.4973 0.040 Uiso 1 1 calc R U . . .
H26B H 0.8964 0.3165 0.5168 0.040 Uiso 1 1 calc R U . . .
C27 C 0.72726(18) 0.38846(16) 0.55447(5) 0.0327(3) Uani 1 1 d . . . . .
H27A H 0.7876 0.4852 0.5670 0.039 Uiso 1 1 calc R U . . .
H27B H 0.6151 0.4049 0.5472 0.039 Uiso 1 1 calc R U . . .
C28 C 0.74512(18) 0.28282(17) 0.59172(5) 0.0337(3) Uani 1 1 d . . . . .
H28A H 0.8577 0.2685 0.5995 0.040 Uiso 1 1 calc R U . . .
H28B H 0.6874 0.1853 0.5787 0.040 Uiso 1 1 calc R U . . .
C29 C 0.68512(18) 0.33594(16) 0.63649(5) 0.0320(3) Uani 1 1 d . . . . .
H29A H 0.7453 0.4318 0.6502 0.038 Uiso 1 1 calc R U . . .
H29B H 0.5734 0.3532 0.6288 0.038 Uiso 1 1 calc R U . . .
C30 C 0.69944(18) 0.22642(17) 0.67259(5) 0.0334(3) Uani 1 1 d . . . . .
H30A H 0.8120 0.2137 0.6814 0.040 Uiso 1 1 calc R U . . .
H30B H 0.6449 0.1290 0.6581 0.040 Uiso 1 1 calc R U . . .
C31 C 0.63221(19) 0.27170(17) 0.71670(5) 0.0354(3) Uani 1 1 d . . . . .
H31A H 0.5217 0.2914 0.7079 0.042 Uiso 1 1 calc R U . . .
H31B H 0.6922 0.3648 0.7328 0.042 Uiso 1 1 calc R U . . .
C32 C 0.6382(2) 0.1534(2) 0.75012(6) 0.0442(4) Uani 1 1 d . . . . .
H32A H 0.5876 0.0585 0.7335 0.066 Uiso 1 1 calc R U . . .
H32B H 0.5828 0.1823 0.7761 0.066 Uiso 1 1 calc R U . . .
H32C H 0.7480 0.1433 0.7623 0.066 Uiso 1 1 calc R U . . .
C33 C 0.39419(18) 0.33018(17) 0.20863(5) 0.0345(3) Uani 1 1 d . . . . .
H33A H 0.4298 0.4362 0.2189 0.041 Uiso 1 1 calc R U . . .
H33B H 0.3237 0.3230 0.1783 0.041 Uiso 1 1 calc R U . . .
C34 C 0.30598(17) 0.26414(17) 0.24479(5) 0.0336(3) Uani 1 1 d . . . . .
H34A H 0.2754 0.1574 0.2344 0.040 Uiso 1 1 calc R U . . .
H34B H 0.2080 0.3121 0.2455 0.040 Uiso 1 1 calc R U . . .
C35 C 0.39664(17) 0.27990(17) 0.29440(5) 0.0329(3) Uani 1 1 d . . . . .
H35A H 0.4348 0.3856 0.3045 0.039 Uiso 1 1 calc R U . . .
H35B H 0.4893 0.2234 0.2949 0.039 Uiso 1 1 calc R U . . .
C36 C 0.29281(17) 0.22251(17) 0.32841(5) 0.0328(3) Uani 1 1 d . . . . .
H36A H 0.2013 0.2806 0.3278 0.039 Uiso 1 1 calc R U . . .
H36B H 0.2522 0.1181 0.3172 0.039 Uiso 1 1 calc R U . . .
C37 C 0.37381(18) 0.23011(17) 0.37871(5) 0.0346(3) Uani 1 1 d . . . . .
H37A H 0.4156 0.3341 0.3901 0.041 Uiso 1 1 calc R U . . .
H37B H 0.4639 0.1701 0.3798 0.041 Uiso 1 1 calc R U . . .
C38 C 0.26328(18) 0.17374(17) 0.41092(5) 0.0336(3) Uani 1 1 d . . . . .
H38A H 0.1730 0.2335 0.4093 0.040 Uiso 1 1 calc R U . . .
H38B H 0.2217 0.0699 0.3992 0.040 Uiso 1 1 calc R U . . .
C39 C 0.33820(18) 0.17932(18) 0.46186(5) 0.0353(3) Uani 1 1 d . . . . .
H39A H 0.4273 0.1181 0.4637 0.042 Uiso 1 1 calc R U . . .
H39B H 0.3808 0.2828 0.4737 0.042 Uiso 1 1 calc R U . . .
C40 C 0.22367(18) 0.12414(17) 0.49300(5) 0.0342(3) Uani 1 1 d . . . . .
H40A H 0.1813 0.0207 0.4810 0.041 Uiso 1 1 calc R U . . .
H40B H 0.1344 0.1852 0.4909 0.041 Uiso 1 1 calc R U . . .
C41 C 0.29592(18) 0.12914(18) 0.54418(5) 0.0354(3) Uani 1 1 d . . . . .
H41A H 0.3847 0.0675 0.5463 0.042 Uiso 1 1 calc R U . . .
H41B H 0.3389 0.2325 0.5562 0.042 Uiso 1 1 calc R U . . .
C42 C 0.18045(18) 0.07475(17) 0.57515(5) 0.0342(3) Uani 1 1 d . . . . .
H42A H 0.1377 -0.0287 0.5633 0.041 Uiso 1 1 calc R U . . .
H42B H 0.0916 0.1362 0.5730 0.041 Uiso 1 1 calc R U . . .
C43 C 0.25361(18) 0.08050(18) 0.62630(5) 0.0356(3) Uani 1 1 d . . . . .
H43A H 0.3420 0.0184 0.6284 0.043 Uiso 1 1 calc R U . . .
H43B H 0.2974 0.1839 0.6379 0.043 Uiso 1 1 calc R U . . .
C44 C 0.13968(18) 0.02786(17) 0.65798(5) 0.0345(3) Uani 1 1 d . . . . .
H44A H 0.0510 0.0896 0.6560 0.041 Uiso 1 1 calc R U . . .
H44B H 0.0963 -0.0758 0.6466 0.041 Uiso 1 1 calc R U . . .
C45 C 0.21560(19) 0.03557(19) 0.70875(6) 0.0400(3) Uani 1 1 d . . . . .
H45A H 0.3041 -0.0264 0.7106 0.048 Uiso 1 1 calc R U . . .
H45B H 0.2597 0.1392 0.7199 0.048 Uiso 1 1 calc R U . . .
C46 C 0.1040(2) -0.0156(2) 0.74112(6) 0.0467(4) Uani 1 1 d . . . . .
H46A H 0.0145 0.0434 0.7390 0.070 Uiso 1 1 calc R U . . .
H46B H 0.1594 -0.0026 0.7733 0.070 Uiso 1 1 calc R U . . .
H46C H 0.0662 -0.1205 0.7320 0.070 Uiso 1 1 calc R U . . .
N1 N 1.1962(2) 1.07125(19) 0.03100(6) 0.0561(4) Uani 1 1 d . . . . .
N2 N 1.00172(19) 1.17369(18) 0.16186(5) 0.0510(4) Uani 1 1 d . . . . .
N3 N 0.3673(2) -0.56223(19) 0.02894(6) 0.0600(4) Uani 1 1 d . . . . .
N4 N 0.22466(19) -0.39630(18) 0.15903(5) 0.0488(3) 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 92.59(7) . . ?
C8 S2 C5 91.47(7) . . ?
C15 S3 C12 91.20(7) . . ?
C2 S4 C19 100.80(7) . . ?
C3 S5 C33 102.84(6) . . ?
C5 C1 C2 130.60(13) . . ?
C5 C1 S1 119.52(11) . . ?
C2 C1 S1 109.86(10) . . ?
C3 C2 C1 113.93(12) . . ?
C3 C2 S4 124.87(10) . . ?
C1 C2 S4 121.21(11) . . ?
C2 C3 C4 113.55(12) . . ?
C2 C3 S5 125.73(10) . . ?
C4 C3 S5 120.43(10) . . ?
C12 C4 C3 131.08(13) . . ?
C12 C4 S1 118.85(10) . . ?
C3 C4 S1 110.06(10) . . ?
C1 C5 C6 124.92(14) . . ?
C1 C5 S2 125.64(11) . . ?
C6 C5 S2 109.44(11) . . ?
C7 C6 C5 114.85(14) . . ?
C6 C7 C8 112.94(13) . . ?
C9 C8 C7 125.93(13) . . ?
C9 C8 S2 122.77(12) . . ?
C7 C8 S2 111.30(11) . . ?
C8 C9 C10 119.69(15) . . ?
C8 C9 C11 122.27(13) . . ?
C10 C9 C11 118.04(14) . . ?
N1 C10 C9 178.0(2) . . ?
N2 C11 C9 178.77(17) . . ?
C4 C12 C13 124.63(13) . . ?
C4 C12 S3 125.63(11) . . ?
C13 C12 S3 109.74(10) . . ?
C14 C13 C12 115.04(13) . . ?
C13 C14 C15 112.54(13) . . ?
C16 C15 C14 126.07(13) . . ?
C16 C15 S3 122.48(11) . . ?
C14 C15 S3 111.45(11) . . ?
C15 C16 C18 123.49(14) . . ?
C15 C16 C17 120.67(14) . . ?
C18 C16 C17 115.82(14) . . ?
N3 C17 C16 179.1(2) . . ?
N4 C18 C16 177.82(17) . . ?
C20 C19 S4 113.25(10) . . ?
C19 C20 C21 113.67(12) . . ?
C22 C21 C20 113.25(12) . . ?
C21 C22 C23 113.46(12) . . ?
C22 C23 C24 113.44(12) . . ?
C25 C24 C23 113.65(12) . . ?
C24 C25 C26 113.28(12) . . ?
C27 C26 C25 113.72(12) . . ?
C28 C27 C26 113.20(12) . . ?
C27 C28 C29 113.97(12) . . ?
C30 C29 C28 113.02(12) . . ?
C29 C30 C31 114.51(12) . . ?
C30 C31 C32 112.52(13) . . ?
C34 C33 S5 109.03(10) . . ?
C33 C34 C35 115.47(12) . . ?
C34 C35 C36 111.05(12) . . ?
C37 C36 C35 115.06(12) . . ?
C36 C37 C38 112.43(12) . . ?
C39 C38 C37 114.69(13) . . ?
C40 C39 C38 113.12(13) . . ?
C39 C40 C41 114.06(13) . . ?
C42 C41 C40 113.75(13) . . ?
C41 C42 C43 113.40(13) . . ?
C44 C43 C42 114.25(13) . . ?
C45 C44 C43 113.07(13) . . ?
C46 C45 C44 114.07(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 1.7497(14) . ?
S1 C4 1.7521(13) . ?
S2 C8 1.7404(14) . ?
S2 C5 1.7603(15) . ?
S3 C15 1.7437(14) . ?
S3 C12 1.7614(14) . ?
S4 C2 1.7620(14) . ?
S4 C19 1.8351(15) . ?
S5 C3 1.7596(13) . ?
S5 C33 1.8270(15) . ?
C1 C5 1.380(2) . ?
C1 C2 1.4342(18) . ?
C2 C3 1.377(2) . ?
C3 C4 1.4323(19) . ?
C4 C12 1.382(2) . ?
C5 C6 1.427(2) . ?
C6 C7 1.353(2) . ?
C7 C8 1.422(2) . ?
C8 C9 1.379(2) . ?
C9 C10 1.428(2) . ?
C9 C11 1.428(2) . ?
C10 N1 1.145(2) . ?
C11 N2 1.145(2) . ?
C12 C13 1.4248(19) . ?
C13 C14 1.353(2) . ?
C14 C15 1.429(2) . ?
C15 C16 1.380(2) . ?
C16 C18 1.426(2) . ?
C16 C17 1.431(2) . ?
C17 N3 1.141(2) . ?
C18 N4 1.148(2) . ?
C19 C20 1.5205(19) . ?
C20 C21 1.5254(19) . ?
C21 C22 1.5225(19) . ?
C22 C23 1.5235(19) . ?
C23 C24 1.5240(19) . ?
C24 C25 1.521(2) . ?
C25 C26 1.5239(19) . ?
C26 C27 1.524(2) . ?
C27 C28 1.5209(19) . ?
C28 C29 1.5241(19) . ?
C29 C30 1.5197(19) . ?
C30 C31 1.5216(19) . ?
C31 C32 1.522(2) . ?
C33 C34 1.5262(19) . ?
C34 C35 1.527(2) . ?
C35 C36 1.5288(19) . ?
C36 C37 1.521(2) . ?
C37 C38 1.525(2) . ?
C38 C39 1.524(2) . ?
C39 C40 1.523(2) . ?
C40 C41 1.524(2) . ?
C41 C42 1.522(2) . ?
C42 C43 1.525(2) . ?
C43 C44 1.523(2) . ?
C44 C45 1.520(2) . ?
C45 C46 1.519(2) . ?
