#------------------------------------------------------------------------------
#$Date: 2020-04-04 07:24:13 +0300 (Sat, 04 Apr 2020) $
#$Revision: 250096 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/80/4038030.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_4038030
loop_
_publ_author_name
'Lu, Qing'
'Kole, Goutam Kumar'
'Friedrich, Alexandra'
'Müller-Buschbaum, Klaus'
'Liu, Zhiqiang'
'Yu, Xiaoqiang'
'Marder, Todd B.'
_publ_section_title
;
 Comparison Study of the Site-Effect on Regioisomeric Pyridyl-Pyrene
 Conjugates: Synthesis, Structures, and Photophysical Properties.
;
_journal_issue                   6
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              4256
_journal_page_last               4266
_journal_paper_doi               10.1021/acs.joc.9b03421
_journal_volume                  85
_journal_year                    2020
_chemical_formula_sum            'C26 H16 N2'
_chemical_formula_weight         356.41
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 96.608(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.3050(4)
_cell_length_b                   30.3860(13)
_cell_length_c                   9.6833(3)
_cell_measurement_reflns_used    4489
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      74.8750
_cell_measurement_theta_min      4.7950
_cell_volume                     3596.5(2)
_computing_cell_refinement
;
CrysAlisPro 1.171.39.30d (Rigaku OD,2017).
;
_computing_data_collection
;
CrysAlisPro 1.171.39.30d (Rigaku OD,2017).
;
_computing_data_reduction
;
CrysAlisPro 1.171.39.30d (Rigaku OD,2017).
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_av_unetI/netI     0.0575
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            22177
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        66.592
_diffrn_reflns_theta_max         66.592
_diffrn_reflns_theta_min         2.909
_exptl_absorpt_coefficient_mu    0.599
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63220
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'APEX2 Software Suite (Bruker, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_description       block
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.200
_refine_diff_density_min         -0.170
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       0.00032(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         6292
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0511
_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)+(0.0714P)²+0.5715P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1249
_refine_ls_wR_factor_ref         0.1539
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3984
_reflns_number_total             6292
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jo9b03421_si_001.cif
_cod_data_source_block           191213D
_cod_depositor_comments
'Adding full bibliography for 4038018--4038031.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4038030
_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   0.63220
_shelx_estimated_absorpt_t_max   1.00000
_exptl_absorpt_special_details   'about 2 hours for data collection'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
C001 C 0.57284(19) 0.50327(8) 0.2638(2) 0.0517(5) Uani 1 1 d . . . . .
C002 C 0.66996(18) 0.58780(7) 0.2690(2) 0.0492(5) Uani 1 1 d . . . . .
C003 C 0.69076(18) 0.50744(7) 0.2947(2) 0.0498(5) Uani 1 1 d . . . . .
C004 C 0.85409(18) 0.55531(7) 0.3262(2) 0.0500(5) Uani 1 1 d . . . . .
C005 C 0.73791(18) 0.55014(7) 0.2964(2) 0.0469(5) Uani 1 1 d . . . . .
C006 C 0.96116(19) 0.36517(8) 0.1473(2) 0.0574(6) Uani 1 1 d . . . . .
C007 C 1.01889(19) 0.60747(8) 0.3674(2) 0.0564(6) Uani 1 1 d . . . . .
C008 C 0.97453(19) 0.28960(8) 0.2427(2) 0.0578(6) Uani 1 1 d . . . . .
C009 C 0.89882(18) 0.59945(8) 0.3329(2) 0.0528(5) Uani 1 1 d . . . . .
C010 C 0.55536(18) 0.58269(8) 0.2359(2) 0.0524(5) Uani 1 1 d . . . . .
C011 C 0.91192(19) 0.32372(8) 0.1699(2) 0.0552(6) Uani 1 1 d . . . . .
C012 C 0.8315(2) 0.63461(8) 0.3111(3) 0.0593(6) Uani 1 1 d . . . . .
H012 H 0.8618 0.6627 0.3196 0.071 Uiso 1 1 calc R U . . .
C013 C 1.07598(19) 0.37176(9) 0.1978(3) 0.0610(6) Uani 1 1 d . . . . .
C014 C 0.52038(19) 0.45922(8) 0.2680(2) 0.0543(6) Uani 1 1 d . . . . .
C015 C 0.71594(19) 0.63062(8) 0.2755(2) 0.0558(6) Uani 1 1 d . . . . .
C016 C 0.79886(19) 0.31667(8) 0.1239(2) 0.0577(6) Uani 1 1 d . . . . .
C017 C 0.6315(2) 0.26611(8) 0.1056(3) 0.0595(6) Uani 1 1 d . . . . .
C018 C 0.51046(19) 0.53935(8) 0.2334(2) 0.0557(6) Uani 1 1 d . . . . .
H018 H 0.4355 0.5358 0.2100 0.067 Uiso 1 1 calc R U . . .
C019 C 0.7590(2) 0.47103(8) 0.3197(3) 0.0595(6) Uani 1 1 d . . . . .
H019 H 0.7291 0.4429 0.3173 0.071 Uiso 1 1 calc R U . . .
C020 C 1.12869(19) 0.41530(9) 0.1824(3) 0.0612(6) Uani 1 1 d . . . . .
C021 C 0.91745(19) 0.51746(8) 0.3522(3) 0.0583(6) Uani 1 1 d . . . . .
H021 H 0.9929 0.5201 0.3727 0.070 Uiso 1 1 calc R U . . .
C022 C 1.1739(2) 0.43837(9) 0.2985(3) 0.0663(7) Uani 1 1 d . . . . .
H022 H 1.1721 0.4266 0.3869 0.080 Uiso 1 1 calc R U . . .
C023 C 0.8114(2) 0.24257(9) 0.2189(3) 0.0649(7) Uani 1 1 d . . . . .
H023 H 0.7789 0.2156 0.2338 0.078 Uiso 1 1 calc R U . . .
C024 C 1.0863(2) 0.29682(9) 0.2925(3) 0.0641(7) Uani 1 1 d . . . . .
N025 N 0.41550(19) 0.37758(7) 0.2780(3) 0.0718(6) Uani 1 1 d . . . . .
N026 N 1.2279(2) 0.49847(8) 0.1607(3) 0.0762(6) Uani 1 1 d . . . . .
C027 C 0.6481(2) 0.66698(8) 0.2483(3) 0.0671(7) Uani 1 1 d . . . . .
H027 H 0.6781 0.6951 0.2520 0.081 Uiso 1 1 calc R U . . .
N028 N 0.40909(19) 0.24882(8) 0.0275(3) 0.0752(6) Uani 1 1 d . . . . .
C029 C 0.74995(19) 0.27459(8) 0.1501(3) 0.0580(6) Uani 1 1 d . . . . .
N030 N 1.2426(2) 0.62561(9) 0.4357(3) 0.0822(7) Uani 1 1 d . . . . .
C031 C 1.0979(2) 0.58747(9) 0.2987(3) 0.0652(7) Uani 1 1 d . . . . .
H031 H 1.0778 0.5674 0.2278 0.078 Uiso 1 1 calc R U . . .
C032 C 0.4690(2) 0.43963(9) 0.1496(3) 0.0643(7) Uani 1 1 d . . . . .
H032 H 0.4685 0.4533 0.0636 0.077 Uiso 1 1 calc R U . . .
C033 C 0.8961(2) 0.39842(9) 0.0821(3) 0.0658(7) Uani 1 1 d . . . . .
H033 H 0.9268 0.4259 0.0690 0.079 Uiso 1 1 calc R U . . .
C034 C 0.9245(2) 0.24882(8) 0.2691(3) 0.0612(6) Uani 1 1 d . . . . .
C035 C 0.7398(2) 0.35109(9) 0.0552(3) 0.0668(7) Uani 1 1 d . . . . .
H035 H 0.6668 0.3467 0.0212 0.080 Uiso 1 1 calc R U . . .
C036 C 0.8709(2) 0.47642(8) 0.3482(3) 0.0625(6) Uani 1 1 d . . . . .
H036 H 0.9154 0.4518 0.3650 0.075 Uiso 1 1 calc R U . . .
C037 C 0.9856(2) 0.21680(10) 0.3465(3) 0.0723(7) Uani 1 1 d . . . . .
H037 H 0.9534 0.1900 0.3646 0.087 Uiso 1 1 calc R U . . .
C038 C 1.2066(2) 0.59736(10) 0.3358(3) 0.0772(8) Uani 1 1 d . . . . .
H038 H 1.2581 0.5834 0.2879 0.093 Uiso 1 1 calc R U . . .
C039 C 0.5367(2) 0.66168(9) 0.2160(3) 0.0698(7) Uani 1 1 d . . . . .
H039 H 0.4922 0.6862 0.1978 0.084 Uiso 1 1 calc R U . . .
C040 C 1.1339(2) 0.33847(9) 0.2668(3) 0.0660(7) Uani 1 1 d . . . . .
H040 H 1.2073 0.3431 0.2984 0.079 Uiso 1 1 calc R U . . .
C041 C 0.5501(2) 0.29176(9) 0.1505(3) 0.0690(7) Uani 1 1 d . . . . .
H041 H 0.5682 0.3157 0.2084 0.083 Uiso 1 1 calc R U . . .
C042 C 0.5174(2) 0.43688(9) 0.3913(3) 0.0721(8) Uani 1 1 d . . . . .
H042 H 0.5506 0.4488 0.4741 0.087 Uiso 1 1 calc R U . . .
C043 C 0.7872(2) 0.39133(9) 0.0368(3) 0.0726(8) Uani 1 1 d . . . . .
H043 H 0.7454 0.4140 -0.0066 0.087 Uiso 1 1 calc R U . . .
C044 C 1.0560(2) 0.63715(9) 0.4706(3) 0.0687(7) Uani 1 1 d . . . . .
H044 H 1.0067 0.6518 0.5201 0.082 Uiso 1 1 calc R U . . .
C045 C 1.1855(2) 0.47601(10) 0.0503(3) 0.0757(8) Uani 1 1 d . . . . .
H045 H 1.1889 0.4886 -0.0367 0.091 Uiso 1 1 calc R U . . .
C046 C 0.4862(2) 0.22411(10) -0.0146(3) 0.0760(8) Uani 1 1 d . . . . .
H046 H 0.4650 0.2004 -0.0719 0.091 Uiso 1 1 calc R U . . .
C047 C 0.4414(2) 0.28190(9) 0.1097(3) 0.0748(8) Uani 1 1 d . . . . .
H047 H 0.3882 0.2996 0.1421 0.090 Uiso 1 1 calc R U . . .
C048 C 1.1367(2) 0.43540(10) 0.0552(3) 0.0714(7) Uani 1 1 d . . . . .
H048 H 1.1090 0.4214 -0.0267 0.086 Uiso 1 1 calc R U . . .
C049 C 0.4911(2) 0.62040(9) 0.2104(3) 0.0632(6) Uani 1 1 d . . . . .
H049 H 0.4158 0.6174 0.1893 0.076 Uiso 1 1 calc R U . . .
C050 C 0.4650(3) 0.39686(10) 0.3913(3) 0.0787(8) Uani 1 1 d . . . . .
H050 H 0.4643 0.3824 0.4758 0.094 Uiso 1 1 calc R U . . .
C051 C 1.1666(3) 0.64475(11) 0.4993(3) 0.0830(9) Uani 1 1 d . . . . .
H051 H 1.1892 0.6649 0.5689 0.100 Uiso 1 1 calc R U . . .
C052 C 1.1439(2) 0.26374(10) 0.3701(3) 0.0746(8) Uani 1 1 d . . . . .
H052 H 1.2168 0.2682 0.4044 0.090 Uiso 1 1 calc R U . . .
C053 C 0.4185(2) 0.39948(9) 0.1606(3) 0.0716(7) Uani 1 1 d . . . . .
H053 H 0.3841 0.3869 0.0796 0.086 Uiso 1 1 calc R U . . .
C054 C 0.5977(2) 0.23107(9) 0.0209(3) 0.0719(7) Uani 1 1 d . . . . .
H054 H 0.6487 0.2124 -0.0121 0.086 Uiso 1 1 calc R U . . .
C055 C 1.2215(2) 0.47867(10) 0.2823(3) 0.0723(7) Uani 1 1 d . . . . .
H055 H 1.2516 0.4932 0.3622 0.087 Uiso 1 1 calc R U . . .
C056 C 1.0936(3) 0.22454(10) 0.3965(3) 0.0809(8) Uani 1 1 d . . . . .
H056 H 1.1331 0.2030 0.4488 0.097 Uiso 1 1 calc R U . . .
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'
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
C018 C001 C003 120.2(2) . . ?
C018 C001 C014 119.9(2) . . ?
C003 C001 C014 119.9(2) . . ?
C015 C002 C010 119.5(2) . . ?
C015 C002 C005 120.4(2) . . ?
C010 C002 C005 120.1(2) . . ?
C019 C003 C005 119.1(2) . . ?
C019 C003 C001 122.3(2) . . ?
C005 C003 C001 118.6(2) . . ?
C021 C004 C005 118.0(2) . . ?
C021 C004 C009 123.6(2) . . ?
C005 C004 C009 118.4(2) . . ?
C003 C005 C002 120.1(2) . . ?
C003 C005 C004 119.9(2) . . ?
C002 C005 C004 120.0(2) . . ?
C033 C006 C011 118.6(2) . . ?
C033 C006 C013 122.5(2) . . ?
C011 C006 C013 118.9(2) . . ?
C031 C007 C044 116.3(2) . . ?
C031 C007 C009 123.5(2) . . ?
C044 C007 C009 120.2(2) . . ?
C034 C008 C024 119.7(2) . . ?
C034 C008 C011 120.1(2) . . ?
C024 C008 C011 120.1(2) . . ?
C012 C009 C004 120.1(2) . . ?
C012 C009 C007 118.5(2) . . ?
C004 C009 C007 121.4(2) . . ?
C049 C010 C002 118.5(2) . . ?
C049 C010 C018 122.9(2) . . ?
C002 C010 C018 118.5(2) . . ?
C006 C011 C016 120.1(2) . . ?
C006 C011 C008 120.2(2) . . ?
C016 C011 C008 119.8(2) . . ?
C009 C012 C015 123.0(2) . . ?
C040 C013 C006 119.6(2) . . ?
C040 C013 C020 119.9(2) . . ?
C006 C013 C020 120.4(2) . . ?
C042 C014 C032 116.9(2) . . ?
C042 C014 C001 121.4(2) . . ?
C032 C014 C001 121.6(2) . . ?
C027 C015 C002 119.5(2) . . ?
C027 C015 C012 122.5(2) . . ?
C002 C015 C012 118.0(2) . . ?
C035 C016 C011 118.1(2) . . ?
C035 C016 C029 122.7(2) . . ?
C011 C016 C029 119.2(2) . . ?
C054 C017 C041 116.3(2) . . ?
C054 C017 C029 121.5(2) . . ?
C041 C017 C029 122.1(2) . . ?
C001 C018 C010 122.4(2) . . ?
C036 C019 C003 120.5(2) . . ?
C022 C020 C048 115.8(2) . . ?
C022 C020 C013 120.5(2) . . ?
C048 C020 C013 123.8(2) . . ?
C036 C021 C004 121.5(2) . . ?
C055 C022 C020 119.6(3) . . ?
C029 C023 C034 122.4(2) . . ?
C052 C024 C008 118.8(3) . . ?
C052 C024 C040 122.6(2) . . ?
C008 C024 C040 118.5(2) . . ?
C053 N025 C050 115.6(2) . . ?
C045 N026 C055 115.0(2) . . ?
C039 C027 C015 120.6(2) . . ?
C046 N028 C047 116.5(2) . . ?
C023 C029 C016 119.9(2) . . ?
C023 C029 C017 119.2(2) . . ?
C016 C029 C017 120.9(2) . . ?
C051 N030 C038 115.6(3) . . ?
C038 C031 C007 119.7(3) . . ?
C014 C032 C053 119.0(2) . . ?
C043 C033 C006 121.1(2) . . ?
C037 C034 C008 119.2(2) . . ?
C037 C034 C023 122.2(3) . . ?
C008 C034 C023 118.6(2) . . ?
C043 C035 C016 121.5(2) . . ?
C021 C036 C019 121.1(2) . . ?
C056 C037 C034 120.5(3) . . ?
N030 C038 C031 124.2(3) . . ?
C049 C039 C027 120.4(2) . . ?
C013 C040 C024 122.7(2) . . ?
C017 C041 C047 120.1(3) . . ?
C050 C042 C014 119.6(2) . . ?
C035 C043 C033 120.6(2) . . ?
C051 C044 C007 119.5(3) . . ?
N026 C045 C048 124.5(3) . . ?
N028 C046 C054 124.4(3) . . ?
N028 C047 C041 123.6(3) . . ?
C045 C048 C020 120.1(2) . . ?
C039 C049 C010 121.5(2) . . ?
N025 C050 C042 124.1(3) . . ?
N030 C051 C044 124.8(3) . . ?
C056 C052 C024 120.7(3) . . ?
N025 C053 C032 124.7(2) . . ?
C017 C054 C046 119.1(3) . . ?
N026 C055 C022 124.9(2) . . ?
C052 C056 C037 121.1(3) . . ?
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
C001 C018 1.351(3) . ?
C001 C003 1.453(3) . ?
C001 C014 1.489(3) . ?
C002 C015 1.418(3) . ?
C002 C010 1.418(3) . ?
C002 C005 1.424(3) . ?
C003 C019 1.393(3) . ?
C003 C005 1.421(3) . ?
C004 C021 1.396(3) . ?
C004 C005 1.434(3) . ?
C004 C009 1.448(3) . ?
C006 C033 1.394(3) . ?
C006 C011 1.425(3) . ?
C006 C013 1.455(3) . ?
C007 C031 1.380(4) . ?
C007 C044 1.384(3) . ?
C007 C009 1.497(3) . ?
C008 C034 1.420(4) . ?
C008 C024 1.422(3) . ?
C008 C011 1.428(3) . ?
C009 C012 1.354(3) . ?
C010 C049 1.398(3) . ?
C010 C018 1.427(3) . ?
C011 C016 1.427(3) . ?
C012 C015 1.429(3) . ?
C013 C040 1.367(4) . ?
C013 C020 1.488(4) . ?
C014 C042 1.378(4) . ?
C014 C032 1.379(3) . ?
C015 C027 1.392(3) . ?
C016 C035 1.397(3) . ?
C016 C029 1.448(3) . ?
C017 C054 1.379(3) . ?
C017 C041 1.379(4) . ?
C017 C029 1.493(3) . ?
C019 C036 1.383(3) . ?
C020 C022 1.386(3) . ?
C020 C048 1.388(4) . ?
C021 C036 1.371(3) . ?
C022 C055 1.374(4) . ?
C023 C029 1.358(3) . ?
C023 C034 1.433(4) . ?
C024 C052 1.398(4) . ?
C024 C040 1.428(4) . ?
N025 C053 1.322(4) . ?
N025 C050 1.328(4) . ?
N026 C045 1.325(4) . ?
N026 C055 1.332(4) . ?
C027 C039 1.380(4) . ?
N028 C046 1.312(4) . ?
N028 C047 1.315(4) . ?
N030 C051 1.313(4) . ?
N030 C038 1.330(4) . ?
C031 C038 1.378(4) . ?
C032 C053 1.379(4) . ?
C033 C043 1.378(4) . ?
C034 C037 1.394(4) . ?
C035 C043 1.375(4) . ?
C037 C056 1.381(4) . ?
C039 C049 1.373(4) . ?
C041 C047 1.383(4) . ?
C042 C050 1.376(4) . ?
C044 C051 1.377(4) . ?
C045 C048 1.375(4) . ?
C046 C054 1.391(4) . ?
C052 C056 1.379(4) . ?
