#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/66/7006670.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_7006670
loop_
_publ_author_name
'Schäfer, Bernhard'
'Görls, Helmar'
'Presselt, Martin'
'Schmitt, Michael'
'Popp, Jürgen'
'Henry, William'
'Vos, Johannes G.'
'Rau, Sven'
_publ_section_title
;
 Derivatives of dipyrido[3,2-a:2',3'-c]phenazine and its ruthenium
 complexes, influence of arylic substitution on photophysical
 properties.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2225
_journal_page_last               2231
_journal_paper_doi               10.1039/b512773d
_journal_year                    2006
_chemical_formula_sum            'C49 H33 N4'
_chemical_formula_weight         677.79
_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                97.221(3)
_cell_angle_beta                 102.933(3)
_cell_angle_gamma                110.078(2)
_cell_formula_units_Z            2
_cell_length_a                   11.3762(6)
_cell_length_b                   12.7563(7)
_cell_length_c                   13.6865(5)
_cell_measurement_temperature    183(2)
_cell_volume                     1773.07(16)
_computing_cell_refinement       DENZO
_computing_data_collection       COLLECT
_computing_data_reduction        DENZO
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_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  0.0338
_diffrn_reflns_av_sigmaI/netI    0.0655
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12620
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             710
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.779
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         8025
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1527
_refine_ls_R_factor_gt           0.0895
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1459P)²+1.0671P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2433
_refine_ls_wR_factor_ref         0.2938
_reflns_number_gt                4464
_reflns_number_total             8025
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b512773d.txt
_cod_data_source_block           FO2409_1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'NONE' changed to 'none' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1773.1(1)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C42 H26 N4 * C7 H7'
_cod_database_code               7006670
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
N1 N 0.1669(3) 0.4157(3) 0.1611(2) 0.0665(9) Uani 1 1 d . . .
N2 N 0.4160(3) 0.5700(3) 0.1993(2) 0.0625(8) Uani 1 1 d . . .
N3 N 0.3159(2) 0.2182(2) 0.40831(18) 0.0445(6) Uani 1 1 d . . .
N4 N 0.5705(2) 0.3903(2) 0.46051(18) 0.0439(6) Uani 1 1 d . . .
C1 C 0.2631(3) 0.4036(3) 0.2321(2) 0.0527(8) Uani 1 1 d . . .
C2 C 0.0471(5) 0.3376(4) 0.1407(3) 0.0792(12) Uani 1 1 d . . .
H2A H -0.0205 0.3459 0.0912 0.095 Uiso 1 1 calc R . .
C3 C 0.0132(4) 0.2441(4) 0.1867(3) 0.0764(12) Uani 1 1 d . . .
H3A H -0.0743 0.1900 0.1683 0.092 Uiso 1 1 calc R . .
C4 C 0.1100(4) 0.2329(3) 0.2591(3) 0.0634(10) Uani 1 1 d . . .
H4A H 0.0904 0.1707 0.2925 0.076 Uiso 1 1 calc R . .
C5 C 0.2376(3) 0.3132(3) 0.2837(2) 0.0503(8) Uani 1 1 d . . .
C6 C 0.3435(3) 0.3057(3) 0.3623(2) 0.0433(7) Uani 1 1 d . . .
C7 C 0.4719(3) 0.3915(3) 0.3882(2) 0.0427(7) Uani 1 1 d . . .
C8 C 0.4969(3) 0.4842(3) 0.3324(2) 0.0467(7) Uani 1 1 d . . .
C9 C 0.6212(4) 0.5687(3) 0.3552(3) 0.0567(8) Uani 1 1 d . . .
H9A H 0.6911 0.5685 0.4081 0.068 Uiso 1 1 calc R . .
C10 C 0.6412(4) 0.6527(3) 0.2998(3) 0.0663(10) Uani 1 1 d . . .
H10A H 0.7246 0.7124 0.3139 0.080 Uiso 1 1 calc R . .
C11 C 0.5348(4) 0.6474(4) 0.2219(3) 0.0687(11) Uani 1 1 d . . .
H11A H 0.5497 0.7043 0.1824 0.082 Uiso 1 1 calc R . .
C12 C 0.3959(4) 0.4885(3) 0.2551(2) 0.0517(8) Uani 1 1 d . . .
C13 C 0.4163(3) 0.2159(3) 0.4821(2) 0.0419(7) Uani 1 1 d . . .
C14 C 0.5428(3) 0.3022(2) 0.5096(2) 0.0402(6) Uani 1 1 d . . .
C15 C 0.6437(3) 0.2949(2) 0.5870(2) 0.0420(7) Uani 1 1 d . . .
H15A H 0.7295 0.3518 0.6041 0.050 Uiso 1 1 calc R . .
C16 C 0.6198(3) 0.2069(2) 0.6381(2) 0.0414(7) Uani 1 1 d . . .
C17 C 0.4898(3) 0.1214(2) 0.6129(2) 0.0413(7) Uani 1 1 d . . .
C18 C 0.3924(3) 0.1261(3) 0.5361(2) 0.0433(7) Uani 1 1 d . . .
H18A H 0.3072 0.0683 0.5186 0.052 Uiso 1 1 calc R . .
C19 C 0.4540(3) 0.0305(2) 0.6716(2) 0.0419(7) Uani 1 1 d . . .
C20 C 0.4863(3) 0.0578(3) 0.7783(2) 0.0482(7) Uani 1 1 d . . .
H20A H 0.5354 0.1350 0.8143 0.058 Uiso 1 1 calc R . .
C21 C 0.4480(3) -0.0256(3) 0.8325(2) 0.0482(8) Uani 1 1 d . . .
H21A H 0.4703 -0.0045 0.9053 0.058 Uiso 1 1 calc R . .
C22 C 0.3771(3) -0.1405(2) 0.7830(2) 0.0400(6) Uani 1 1 d . . .
C23 C 0.3450(3) -0.1675(3) 0.6758(2) 0.0449(7) Uani 1 1 d . . .
H23A H 0.2969 -0.2448 0.6396 0.054 Uiso 1 1 calc R . .
C24 C 0.3825(3) -0.0832(3) 0.6218(2) 0.0448(7) Uani 1 1 d . . .
H24A H 0.3586 -0.1036 0.5489 0.054 Uiso 1 1 calc R . .
C25 C 0.3420(3) -0.2293(3) 0.8429(2) 0.0432(7) Uani 1 1 d . . .
C26 C 0.3167(3) -0.2052(3) 0.9365(2) 0.0529(8) Uani 1 1 d . . .
H26A H 0.3179 -0.1316 0.9608 0.063 Uiso 1 1 calc R . .
C27 C 0.2898(3) -0.2873(4) 0.9946(2) 0.0656(11) Uani 1 1 d . . .
H27A H 0.2726 -0.2693 1.0580 0.079 Uiso 1 1 calc R . .
C28 C 0.2878(4) -0.3940(4) 0.9616(3) 0.0711(11) Uani 1 1 d . . .
H28A H 0.2709 -0.4496 1.0023 0.085 Uiso 1 1 calc R . .
C29 C 0.3105(4) -0.4191(3) 0.8696(3) 0.0731(11) Uani 1 1 d . . .
H29A H 0.3081 -0.4932 0.8457 0.088 Uiso 1 1 calc R . .
C30 C 0.3371(4) -0.3382(3) 0.8104(3) 0.0599(9) Uani 1 1 d . . .
H30A H 0.3522 -0.3579 0.7463 0.072 Uiso 1 1 calc R . .
C31 C 0.7339(3) 0.1993(3) 0.7115(2) 0.0421(7) Uani 1 1 d . . .
C32 C 0.8302(3) 0.2966(3) 0.7806(2) 0.0456(7) Uani 1 1 d . . .
H32A H 0.8190 0.3673 0.7855 0.055 Uiso 1 1 calc R . .
C33 C 0.9420(3) 0.2917(3) 0.8421(2) 0.0486(7) Uani 1 1 d . . .
H33A H 1.0066 0.3594 0.8880 0.058 Uiso 1 1 calc R . .
C34 C 0.9614(3) 0.1888(3) 0.8379(2) 0.0502(8) Uani 1 1 d . . .
C35 C 0.8623(3) 0.0911(3) 0.7701(3) 0.0519(8) Uani 1 1 d . . .
H35A H 0.8720 0.0198 0.7660 0.062 Uiso 1 1 calc R . .
C36 C 0.7512(3) 0.0964(3) 0.7091(2) 0.0488(7) Uani 1 1 d . . .
H36A H 0.6852 0.0284 0.6646 0.059 Uiso 1 1 calc R . .
C37 C 1.0838(3) 0.1838(3) 0.9010(3) 0.0595(9) Uani 1 1 d . . .
C38 C 1.1985(4) 0.2774(4) 0.9372(3) 0.0750(11) Uani 1 1 d . . .
H38A H 1.2008 0.3483 0.9211 0.090 Uiso 1 1 calc R . .
C39 C 1.3116(4) 0.2723(5) 0.9966(4) 0.0946(16) Uani 1 1 d . . .
H39A H 1.3898 0.3391 1.0199 0.114 Uiso 1 1 calc R . .
C40 C 1.3117(5) 0.1746(5) 1.0215(5) 0.1082(19) Uani 1 1 d . . .
H40A H 1.3903 0.1712 1.0602 0.130 Uiso 1 1 calc R . .
C41 C 1.1989(6) 0.0798(5) 0.9911(5) 0.130(3) Uani 1 1 d . . .
H41A H 1.1984 0.0108 1.0108 0.156 Uiso 1 1 calc R . .
C42 C 1.0840(5) 0.0830(4) 0.9314(4) 0.1046(18) Uani 1 1 d . . .
H42A H 1.0055 0.0166 0.9113 0.126 Uiso 1 1 calc R . .
C1TA C 0.0551(8) -0.0847(7) 0.5211(7) 0.151(3) Uiso 1 1 d . . .
C2TA C 0.0679(7) 0.0134(6) 0.5980(5) 0.122(2) Uiso 1 1 d . . .
C3TA C 0.0148(8) 0.0921(7) 0.5745(6) 0.137(2) Uiso 1 1 d . . .
C4TA C 0.1411(10) 0.0205(8) 0.6888(7) 0.086(3) Uiso 0.50 1 d P . .
C1T C -0.0109(11) 0.5399(10) 0.4586(8) 0.094(3) Uiso 0.50 1 d P . .
C2T C 0.0119(6) 0.4398(6) 0.4321(5) 0.1160(19) Uiso 1 1 d . . .
C3T C 0.0302(14) 0.3793(12) 0.4928(11) 0.124(4) Uiso 0.50 1 d P . .
C4T C 0.0264(8) 0.3942(7) 0.6031(6) 0.149(3) Uiso 1 1 d . . .
C5T C 0.0094(12) 0.5005(11) 0.6299(9) 0.108(3) Uiso 0.50 1 d P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 '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
C2 N1 C1 117.4(3) . . ?
C11 N2 C12 117.2(3) . . ?
C6 N3 C13 116.3(3) . . ?
C7 N4 C14 116.4(3) . . ?
N1 C1 C5 121.9(3) . . ?
N1 C1 C12 118.1(3) . . ?
C5 C1 C12 120.0(3) . . ?
N1 C2 C3 124.7(3) . . ?
C4 C3 C2 117.8(4) . . ?
C3 C4 C5 119.6(3) . . ?
C4 C5 C1 118.6(3) . . ?
C4 C5 C6 121.3(3) . . ?
C1 C5 C6 120.1(3) . . ?
N3 C6 C7 121.8(3) . . ?
N3 C6 C5 118.3(3) . . ?
C7 C6 C5 119.9(3) . . ?
N4 C7 C6 122.3(3) . . ?
N4 C7 C8 118.5(3) . . ?
C6 C7 C8 119.2(3) . . ?
C9 C8 C12 118.9(3) . . ?
C9 C8 C7 120.6(3) . . ?
C12 C8 C7 120.4(3) . . ?
C10 C9 C8 118.9(3) . . ?
C9 C10 C11 117.8(4) . . ?
N2 C11 C10 124.9(3) . . ?
N2 C12 C8 122.2(3) . . ?
N2 C12 C1 117.5(3) . . ?
C8 C12 C1 120.3(3) . . ?
N3 C13 C14 122.0(3) . . ?
N3 C13 C18 119.1(3) . . ?
C14 C13 C18 118.9(3) . . ?
N4 C14 C13 121.2(3) . . ?
N4 C14 C15 119.4(3) . . ?
C13 C14 C15 119.4(3) . . ?
C16 C15 C14 121.2(3) . . ?
C15 C16 C17 119.4(3) . . ?
C15 C16 C31 117.7(3) . . ?
C17 C16 C31 122.6(2) . . ?
C18 C17 C16 119.7(3) . . ?
C18 C17 C19 117.8(3) . . ?
C16 C17 C19 122.3(2) . . ?
C17 C18 C13 121.3(3) . . ?
C24 C19 C20 117.8(3) . . ?
C24 C19 C17 121.3(2) . . ?
C20 C19 C17 120.9(3) . . ?
C21 C20 C19 120.9(3) . . ?
C20 C21 C22 121.6(3) . . ?
C23 C22 C21 117.3(3) . . ?
C23 C22 C25 122.0(3) . . ?
C21 C22 C25 120.7(2) . . ?
C24 C23 C22 120.8(3) . . ?
C23 C24 C19 121.6(3) . . ?
C30 C25 C26 117.3(3) . . ?
C30 C25 C22 121.6(3) . . ?
C26 C25 C22 121.1(3) . . ?
C27 C26 C25 120.8(4) . . ?
C28 C27 C26 120.8(3) . . ?
C29 C28 C27 118.9(3) . . ?
C28 C29 C30 121.0(4) . . ?
C25 C30 C29 121.1(3) . . ?
C36 C31 C32 117.9(3) . . ?
C36 C31 C16 121.1(3) . . ?
C32 C31 C16 120.9(3) . . ?
C33 C32 C31 121.0(3) . . ?
C32 C33 C34 121.2(3) . . ?
C33 C34 C35 117.2(3) . . ?
C33 C34 C37 121.5(3) . . ?
C35 C34 C37 121.3(3) . . ?
C36 C35 C34 121.4(3) . . ?
C35 C36 C31 121.2(3) . . ?
C38 C37 C42 116.6(4) . . ?
C38 C37 C34 122.4(3) . . ?
C42 C37 C34 120.9(4) . . ?
C37 C38 C39 122.1(4) . . ?
C40 C39 C38 120.6(5) . . ?
C39 C40 C41 119.8(4) . . ?
C40 C41 C42 120.5(5) . . ?
C41 C42 C37 120.3(5) . . ?
C3TA C1TA C2TA 114.4(7) 2_556 . ?
C4TA C2TA C3TA 124.1(8) . . ?
C4TA C2TA C1TA 112.6(8) . . ?
C3TA C2TA C1TA 123.2(7) . . ?
C1TA C3TA C2TA 122.4(8) 2_556 . ?
C3T C1T C5T 141.4(13) 2_566 2_566 ?
C3T C1T C4T 72.4(10) 2_566 2_566 ?
C5T C1T C4T 69.2(8) 2_566 2_566 ?
C3T C1T C2T 163.1(12) 2_566 . ?
C5T C1T C2T 55.4(8) 2_566 . ?
C4T C1T C2T 124.5(10) 2_566 . ?
C3T C1T C2T 52.5(8) 2_566 2_566 ?
C5T C1T C2T 165.8(11) 2_566 2_566 ?
C4T C1T C2T 124.9(10) 2_566 2_566 ?
C2T C1T C2T 110.6(8) . 2_566 ?
C3T C1T C1T 105.5(12) 2_566 2_566 ?
C5T C1T C1T 113.0(13) 2_566 2_566 ?
C4T C1T C1T 177.7(13) 2_566 2_566 ?
C2T C1T C1T 57.6(7) . 2_566 ?
C2T C1T C1T 53.0(7) 2_566 2_566 ?
C3T C2T C5T 178.6(11) . 2_566 ?
C3T C2T C1T 123.8(10) . . ?
C5T C2T C1T 56.3(7) 2_566 . ?
C3T C2T C1T 54.4(8) . 2_566 ?
C5T C2T C1T 125.7(9) 2_566 2_566 ?
C1T C2T C1T 69.4(8) . 2_566 ?
C2T C3T C1T 73.1(10) . 2_566 ?
C2T C3T C4T 127.6(12) . . ?
C1T C3T C4T 54.5(8) 2_566 . ?
C1T C4T C5T 54.5(7) 2_566 . ?
C1T C4T C3T 53.0(7) 2_566 . ?
C5T C4T C3T 107.5(9) . . ?
C2T C5T C1T 68.3(8) 2_566 2_566 ?
C2T C5T C4T 124.5(11) 2_566 . ?
C1T C5T C4T 56.3(8) 2_566 . ?
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
N1 C2 1.324(5) . ?
N1 C1 1.357(4) . ?
N2 C11 1.311(5) . ?
N2 C12 1.352(4) . ?
N3 C6 1.328(4) . ?
N3 C13 1.357(4) . ?
N4 C7 1.325(4) . ?
N4 C14 1.362(4) . ?
C1 C5 1.406(4) . ?
C1 C12 1.460(5) . ?
C2 C3 1.397(6) . ?
C3 C4 1.367(5) . ?
C4 C5 1.395(5) . ?
C5 C6 1.465(4) . ?
C6 C7 1.425(4) . ?
C7 C8 1.468(4) . ?
C8 C9 1.389(5) . ?
C8 C12 1.399(4) . ?
C9 C10 1.374(5) . ?
C10 C11 1.398(6) . ?
C13 C14 1.410(4) . ?
C13 C18 1.421(4) . ?
C14 C15 1.416(4) . ?
C15 C16 1.377(4) . ?
C16 C17 1.437(4) . ?
C16 C31 1.494(4) . ?
C17 C18 1.370(4) . ?
C17 C19 1.488(4) . ?
C19 C24 1.387(4) . ?
C19 C20 1.390(4) . ?
C20 C21 1.377(4) . ?
C21 C22 1.397(4) . ?
C22 C23 1.396(4) . ?
C22 C25 1.478(4) . ?
C23 C24 1.383(4) . ?
C25 C30 1.383(5) . ?
C25 C26 1.395(4) . ?
C26 C27 1.385(5) . ?
C27 C28 1.370(6) . ?
C28 C29 1.363(6) . ?
C29 C30 1.386(5) . ?
C31 C36 1.391(4) . ?
C31 C32 1.393(4) . ?
C32 C33 1.385(4) . ?
C33 C34 1.399(4) . ?
C34 C35 1.400(5) . ?
C34 C37 1.492(4) . ?
C35 C36 1.378(4) . ?
C37 C38 1.365(5) . ?
C37 C42 1.401(6) . ?
C38 C39 1.388(6) . ?
C39 C40 1.333(7) . ?
C40 C41 1.361(8) . ?
C41 C42 1.395(6) . ?
C1TA C3TA 1.343(9) 2_556 ?
C1TA C2TA 1.473(10) . ?
C2TA C4TA 1.304(10) . ?
C2TA C3TA 1.374(9) . ?
C3TA C1TA 1.343(9) 2_556 ?
C1T C3T 1.265(16) 2_566 ?
C1T C5T 1.262(15) 2_566 ?
C1T C4T 1.290(12) 2_566 ?
C1T C2T 1.408(12) . ?
C1T C2T 1.488(12) 2_566 ?
C1T C1T 1.65(2) 2_566 ?
C2T C3T 1.234(14) . ?
C2T C5T 1.248(12) 2_566 ?
C2T C1T 1.488(12) 2_566 ?
C3T C1T 1.265(16) 2_566 ?
C3T C4T 1.509(15) . ?
C4T C1T 1.290(12) 2_566 ?
C4T C5T 1.449(14) . ?
C5T C2T 1.248(12) 2_566 ?
C5T C1T 1.262(15) 2_566 ?
