#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:39:45 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179856 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/52/7015240.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_7015240
loop_
_publ_author_name
'Jones, Jennifer E.'
'Kariuki, Benson M.'
'Ward, Benjamin D.'
'Pope, Simon J. A.'
_publ_section_title
;
 Amino-anthraquinone chromophores functionalised with 3-picolyl units:
 structures, luminescence, DFT and their coordination chemistry with
 cationic Re(I) di-imine complexes.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3498
_journal_page_last               3509
_journal_paper_doi               10.1039/c0dt01383h
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C26 H20 N4 O2'
_chemical_formula_weight         420.46
_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                94.236(2)
_cell_angle_beta                 92.655(2)
_cell_angle_gamma                110.176(2)
_cell_formula_units_Z            4
_cell_length_a                   11.3845(5)
_cell_length_b                   13.6381(5)
_cell_length_c                   13.7772(4)
_cell_measurement_temperature    150(2)
_cell_volume                     1996.45(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_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  0.0618
_diffrn_reflns_av_sigmaI/netI    0.1081
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13363
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  0.9964
_exptl_absorpt_correction_T_min  0.9558
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.444
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         8981
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1753
_refine_ls_R_factor_gt           0.0942
_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)+(0.0906P)²+2.6052P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2082
_refine_ls_wR_factor_ref         0.2545
_reflns_number_gt                4847
_reflns_number_total             8981
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01383h.txt
_cod_data_source_block           sjp0928b
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        1996.44(13)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7015240
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
C1 C 0.9970(3) 0.4107(3) 0.1313(2) 0.0331(8) Uani 1 1 d . . .
C2 C 0.9245(3) 0.3662(3) 0.0385(2) 0.0303(7) Uani 1 1 d . . .
C3 C 0.7917(3) 0.3281(3) 0.0340(2) 0.0306(7) Uani 1 1 d . . .
C4 C 0.7231(3) 0.2836(3) -0.0569(2) 0.0343(8) Uani 1 1 d . . .
H4 H 0.6340 0.2562 -0.0600 0.041 Uiso 1 1 calc R . .
C5 C 0.7826(3) 0.2793(3) -0.1397(2) 0.0341(8) Uani 1 1 d . . .
H5 H 0.7339 0.2495 -0.1995 0.041 Uiso 1 1 calc R . .
C6 C 0.9157(3) 0.3185(3) -0.1390(2) 0.0322(8) Uani 1 1 d . . .
C7 C 0.9874(3) 0.3618(3) -0.0493(2) 0.0299(7) Uani 1 1 d . . .
C8 C 1.1238(3) 0.4012(3) -0.0460(2) 0.0323(8) Uani 1 1 d . . .
C9 C 1.1963(3) 0.4429(3) 0.0495(2) 0.0338(8) Uani 1 1 d . . .
C10 C 1.3274(4) 0.4773(3) 0.0548(3) 0.0399(9) Uani 1 1 d . . .
H10 H 1.3693 0.4740 -0.0028 0.048 Uiso 1 1 calc R . .
C11 C 1.3963(4) 0.5159(3) 0.1429(3) 0.0483(10) Uani 1 1 d . . .
H11 H 1.4854 0.5396 0.1458 0.058 Uiso 1 1 calc R . .
C12 C 1.3354(4) 0.5204(3) 0.2280(3) 0.0492(10) Uani 1 1 d . . .
H12 H 1.3829 0.5470 0.2887 0.059 Uiso 1 1 calc R . .
C13 C 1.2055(4) 0.4858(3) 0.2236(3) 0.0419(9) Uani 1 1 d . . .
H13 H 1.1641 0.4885 0.2815 0.050 Uiso 1 1 calc R . .
C14 C 1.1350(3) 0.4469(3) 0.1342(2) 0.0331(8) Uani 1 1 d . . .
C15 C 0.5954(4) 0.3132(3) 0.1150(3) 0.0454(10) Uani 1 1 d . . .
H15A H 0.5487 0.2375 0.0971 0.054 Uiso 1 1 calc R . .
H15B H 0.5703 0.3530 0.0658 0.054 Uiso 1 1 calc R . .
C16 C 0.5627(4) 0.3452(3) 0.2149(3) 0.0432(9) Uani 1 1 d . . .
C17 C 0.6432(5) 0.4229(4) 0.2795(4) 0.0717(15) Uani 1 1 d . . .
H17 H 0.7267 0.4593 0.2643 0.086 Uiso 1 1 calc R . .
C18 C 0.6011(5) 0.4474(5) 0.3667(4) 0.092(2) Uani 1 1 d . . .
H18 H 0.6553 0.5016 0.4123 0.110 Uiso 1 1 calc R . .
C19 C 0.4815(5) 0.3934(4) 0.3873(4) 0.0747(16) Uani 1 1 d . . .
H19 H 0.4551 0.4108 0.4486 0.090 Uiso 1 1 calc R . .
C20 C 0.4410(4) 0.2955(3) 0.2418(3) 0.0456(10) Uani 1 1 d . . .
H20 H 0.3839 0.2424 0.1968 0.055 Uiso 1 1 calc R . .
C21 C 0.9015(4) 0.2784(3) -0.3191(2) 0.0429(9) Uani 1 1 d . . .
H21A H 0.8446 0.3181 -0.3301 0.052 Uiso 1 1 calc R . .
H21B H 0.8498 0.2031 -0.3211 0.052 Uiso 1 1 calc R . .
C22 C 0.9902(4) 0.2941(3) -0.3980(3) 0.0430(9) Uani 1 1 d . . .
C23 C 1.0373(4) 0.2182(4) -0.4298(3) 0.0573(12) Uani 1 1 d . . .
H23 H 1.0149 0.1538 -0.4010 0.069 Uiso 1 1 calc R . .
C24 C 1.1179(4) 0.2364(5) -0.5043(3) 0.0675(15) Uani 1 1 d . . .
H24 H 1.1510 0.1846 -0.5275 0.081 Uiso 1 1 calc R . .
C25 C 1.1483(4) 0.3290(5) -0.5432(3) 0.0647(14) Uani 1 1 d . . .
H25 H 1.2037 0.3405 -0.5941 0.078 Uiso 1 1 calc R . .
C26 C 1.0285(4) 0.3873(4) -0.4423(3) 0.0592(12) Uani 1 1 d . . .
H26 H 0.9984 0.4412 -0.4200 0.071 Uiso 1 1 calc R . .
C27 C 0.9231(3) 0.0554(3) 0.8219(2) 0.0295(7) Uani 1 1 d . . .
C28 C 0.9784(3) 0.0980(3) 0.9201(2) 0.0282(7) Uani 1 1 d . . .
C29 C 1.1111(3) 0.1447(3) 0.9367(2) 0.0298(7) Uani 1 1 d . . .
C30 C 1.1631(3) 0.1856(3) 1.0331(2) 0.0329(8) Uani 1 1 d . . .
H30 H 1.2516 0.2165 1.0451 0.039 Uiso 1 1 calc R . .
C31 C 1.0900(3) 0.1818(3) 1.1087(2) 0.0329(8) Uani 1 1 d . . .
H31 H 1.1286 0.2103 1.1721 0.040 Uiso 1 1 calc R . .
C32 C 0.9558(3) 0.1359(3) 1.0955(2) 0.0309(8) Uani 1 1 d . . .
C33 C 0.9007(3) 0.0945(3) 1.0002(2) 0.0274(7) Uani 1 1 d . . .
C34 C 0.7647(3) 0.0495(3) 0.9839(2) 0.0304(7) Uani 1 1 d . . .
C35 C 0.7080(3) 0.0103(3) 0.8825(2) 0.0316(8) Uani 1 1 d . . .
C36 C 0.5776(3) -0.0272(3) 0.8646(3) 0.0381(9) Uani 1 1 d . . .
H36 H 0.5256 -0.0285 0.9168 0.046 Uiso 1 1 calc R . .
C37 C 0.5244(4) -0.0624(3) 0.7703(3) 0.0467(10) Uani 1 1 d . . .
H37 H 0.4358 -0.0881 0.7579 0.056 Uiso 1 1 calc R . .
C38 C 0.6003(4) -0.0601(3) 0.6940(3) 0.0478(10) Uani 1 1 d . . .
H38 H 0.5635 -0.0843 0.6294 0.057 Uiso 1 1 calc R . .
C39 C 0.7288(3) -0.0229(3) 0.7116(3) 0.0396(9) Uani 1 1 d . . .
H39 H 0.7802 -0.0219 0.6591 0.047 Uiso 1 1 calc R . .
C40 C 0.7841(3) 0.0133(3) 0.8057(2) 0.0314(8) Uani 1 1 d . . .
C41 C 1.3230(3) 0.2041(3) 0.8760(3) 0.0400(9) Uani 1 1 d . . .
H41A H 1.3615 0.1636 0.9154 0.048 Uiso 1 1 calc R . .
H41B H 1.3422 0.2743 0.9116 0.048 Uiso 1 1 calc R . .
C42 C 1.3780(3) 0.2158(3) 0.7790(3) 0.0376(8) Uani 1 1 d . . .
C43 C 1.3449(4) 0.2727(4) 0.7114(3) 0.0559(11) Uani 1 1 d . . .
H43 H 1.2839 0.3040 0.7244 0.067 Uiso 1 1 calc R . .
C44 C 1.4010(4) 0.2838(4) 0.6246(3) 0.0599(12) Uani 1 1 d . . .
H44 H 1.3787 0.3227 0.5772 0.072 Uiso 1 1 calc R . .
C45 C 1.4877(4) 0.2392(4) 0.6070(3) 0.0647(14) Uani 1 1 d . . .
H45 H 1.5247 0.2470 0.5463 0.078 Uiso 1 1 calc R . .
C46 C 1.4673(4) 0.1732(3) 0.7544(3) 0.0485(10) Uani 1 1 d . . .
H46 H 1.4908 0.1328 0.7997 0.058 Uiso 1 1 calc R . .
C47 C 0.9437(3) 0.1737(3) 1.2720(2) 0.0371(8) Uani 1 1 d . . .
H47A H 0.9842 0.2509 1.2751 0.045 Uiso 1 1 calc R . .
H47B H 1.0091 0.1439 1.2885 0.045 Uiso 1 1 calc R . .
C48 C 0.8463(3) 0.1466(3) 1.3448(2) 0.0390(9) Uani 1 1 d . . .
C49 C 0.8092(4) 0.0502(4) 1.3813(3) 0.0558(11) Uani 1 1 d . . .
H49 H 0.8427 -0.0016 1.3589 0.067 Uiso 1 1 calc R . .
C50 C 0.7231(4) 0.0300(4) 1.4507(3) 0.0656(14) Uani 1 1 d . . .
H50 H 0.6964 -0.0361 1.4768 0.079 Uiso 1 1 calc R . .
C51 C 0.6773(4) 0.1035(6) 1.4809(3) 0.0736(18) Uani 1 1 d . . .
H51 H 0.6187 0.0880 1.5294 0.088 Uiso 1 1 calc R . .
C52 C 0.7943(4) 0.2194(4) 1.3789(3) 0.0533(11) Uani 1 1 d . . .
H52 H 0.8192 0.2860 1.3539 0.064 Uiso 1 1 calc R . .
N1 N 0.7294(3) 0.3336(2) 0.1153(2) 0.0378(7) Uani 1 1 d . . .
H1 H 0.7736 0.3508 0.1720 0.045 Uiso 1 1 calc R . .
N2 N 0.3999(4) 0.3183(3) 0.3271(3) 0.0597(10) Uani 1 1 d . . .
N3 N 0.9703(3) 0.3141(2) -0.22383(19) 0.0367(7) Uani 1 1 d . . .
H3 H 1.0527 0.3341 -0.2211 0.044 Uiso 1 1 calc R . .
N4 N 1.1061(4) 0.4053(4) -0.5151(3) 0.0741(12) Uani 1 1 d . . .
N5 N 1.1884(3) 0.1507(2) 0.8639(2) 0.0344(7) Uani 1 1 d . . .
H5A H 1.1548 0.1203 0.8057 0.041 Uiso 1 1 calc R . .
N6 N 1.5232(4) 0.1854(4) 0.6701(3) 0.0699(12) Uani 1 1 d . . .
N7 N 0.8879(3) 0.1330(2) 1.17377(19) 0.0361(7) Uani 1 1 d . . .
H7 H 0.8056 0.1050 1.1648 0.043 Uiso 1 1 calc R . .
N8 N 0.7088(4) 0.1983(5) 1.4472(3) 0.0773(14) Uani 1 1 d . . .
O1 O 0.9464(2) 0.4167(2) 0.20938(17) 0.0429(6) Uani 1 1 d . . .
O2 O 1.1833(2) 0.4003(2) -0.12006(17) 0.0405(6) Uani 1 1 d . . .
O3 O 0.9868(2) 0.0533(2) 0.75110(16) 0.0382(6) Uani 1 1 d . . .
O4 O 0.6931(2) 0.0425(2) 1.05105(17) 0.0409(6) 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 0.0033 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'
O O 0.0106 0.0060 '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
O1 C1 C2 122.6(3) . . ?
O1 C1 C14 118.6(3) . . ?
C2 C1 C14 118.8(3) . . ?
C3 C2 C7 119.7(3) . . ?
C3 C2 C1 120.0(3) . . ?
C7 C2 C1 120.3(3) . . ?
N1 C3 C2 121.1(3) . . ?
N1 C3 C4 119.9(3) . . ?
C2 C3 C4 119.0(3) . . ?
C5 C4 C3 121.3(3) . . ?
C4 C5 C6 121.6(3) . . ?
N3 C6 C7 121.9(3) . . ?
N3 C6 C5 119.3(3) . . ?
C7 C6 C5 118.8(3) . . ?
C6 C7 C2 119.6(3) . . ?
C6 C7 C8 120.0(3) . . ?
C2 C7 C8 120.3(3) . . ?
O2 C8 C7 123.0(3) . . ?
O2 C8 C9 118.2(3) . . ?
C7 C8 C9 118.8(3) . . ?
C14 C9 C10 119.7(3) . . ?
C14 C9 C8 120.7(3) . . ?
C10 C9 C8 119.7(3) . . ?
C11 C10 C9 120.5(4) . . ?
C10 C11 C12 120.1(4) . . ?
C13 C12 C11 119.9(4) . . ?
C12 C13 C14 120.3(4) . . ?
C9 C14 C13 119.6(3) . . ?
C9 C14 C1 121.1(3) . . ?
C13 C14 C1 119.3(3) . . ?
N1 C15 C16 110.3(3) . . ?
C17 C16 C20 117.5(4) . . ?
C17 C16 C15 124.2(4) . . ?
C20 C16 C15 118.3(4) . . ?
C16 C17 C18 118.8(4) . . ?
C19 C18 C17 119.6(5) . . ?
N2 C19 C18 123.9(4) . . ?
N2 C20 C16 123.9(4) . . ?
N3 C21 C22 110.5(3) . . ?
C23 C22 C26 117.2(4) . . ?
C23 C22 C21 122.1(4) . . ?
C26 C22 C21 120.7(4) . . ?
C22 C23 C24 119.6(5) . . ?
C25 C24 C23 118.6(5) . . ?
N4 C25 C24 124.4(4) . . ?
N4 C26 C22 123.6(5) . . ?
O3 C27 C28 123.1(3) . . ?
O3 C27 C40 118.8(3) . . ?
C28 C27 C40 118.1(3) . . ?
C29 C28 C33 119.7(3) . . ?
C29 C28 C27 119.3(3) . . ?
C33 C28 C27 121.0(3) . . ?
N5 C29 C30 119.5(3) . . ?
N5 C29 C28 122.1(3) . . ?
C30 C29 C28 118.4(3) . . ?
C31 C30 C29 121.9(3) . . ?
C30 C31 C32 121.7(3) . . ?
N7 C32 C33 123.0(3) . . ?
N7 C32 C31 119.1(3) . . ?
C33 C32 C31 118.0(3) . . ?
C32 C33 C28 120.3(3) . . ?
C32 C33 C34 119.4(3) . . ?
C28 C33 C34 120.3(3) . . ?
O4 C34 C33 122.9(3) . . ?
O4 C34 C35 118.4(3) . . ?
C33 C34 C35 118.7(3) . . ?
C40 C35 C36 120.0(3) . . ?
C40 C35 C34 120.5(3) . . ?
C36 C35 C34 119.5(3) . . ?
C37 C36 C35 119.7(3) . . ?
C36 C37 C38 120.2(3) . . ?
C39 C38 C37 120.1(3) . . ?
C38 C39 C40 120.6(3) . . ?
C39 C40 C35 119.4(3) . . ?
C39 C40 C27 119.3(3) . . ?
C35 C40 C27 121.4(3) . . ?
N5 C41 C42 110.8(3) . . ?
C43 C42 C46 116.6(4) . . ?
C43 C42 C41 121.6(3) . . ?
C46 C42 C41 121.7(4) . . ?
C42 C43 C44 119.3(4) . . ?
C45 C44 C43 119.8(4) . . ?
N6 C45 C44 122.8(4) . . ?
N6 C46 C42 123.9(4) . . ?
N7 C47 C48 110.9(3) . . ?
C49 C48 C52 118.5(4) . . ?
C49 C48 C47 120.9(4) . . ?
C52 C48 C47 120.5(4) . . ?
C50 C49 C48 119.0(5) . . ?
C51 C50 C49 119.5(5) . . ?
C50 C51 N8 124.1(4) . . ?
N8 C52 C48 121.9(5) . . ?
C3 N1 C15 124.8(3) . . ?
C19 N2 C20 116.3(4) . . ?
C6 N3 C21 124.3(3) . . ?
C25 N4 C26 116.6(5) . . ?
C29 N5 C41 123.9(3) . . ?
C45 N6 C46 117.5(4) . . ?
C32 N7 C47 123.4(3) . . ?
C51 N8 C52 116.9(4) . . ?
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
C1 O1 1.254(4) . ?
C1 C2 1.458(5) . ?
C1 C14 1.473(5) . ?
C2 C3 1.416(5) . ?
C2 C7 1.442(4) . ?
C3 N1 1.363(4) . ?
C3 C4 1.421(5) . ?
C4 C5 1.361(5) . ?
C5 C6 1.422(5) . ?
C6 N3 1.356(4) . ?
C6 C7 1.418(5) . ?
C7 C8 1.454(5) . ?
C8 O2 1.252(4) . ?
C8 C9 1.483(5) . ?
C9 C14 1.395(5) . ?
C9 C10 1.398(5) . ?
C10 C11 1.378(5) . ?
C11 C12 1.398(6) . ?
C12 C13 1.385(5) . ?
C13 C14 1.400(5) . ?
C15 N1 1.453(5) . ?
C15 C16 1.515(5) . ?
C16 C17 1.367(6) . ?
C16 C20 1.397(5) . ?
C17 C18 1.374(6) . ?
C18 C19 1.361(7) . ?
C19 N2 1.321(6) . ?
C20 N2 1.340(5) . ?
C21 N3 1.457(4) . ?
C21 C22 1.494(5) . ?
C22 C23 1.374(6) . ?
C22 C26 1.392(6) . ?
C23 C24 1.388(6) . ?
C24 C25 1.349(7) . ?
C25 N4 1.329(7) . ?
C26 N4 1.347(5) . ?
C27 O3 1.247(4) . ?
C27 C28 1.455(4) . ?
C27 C40 1.485(5) . ?
C28 C29 1.423(5) . ?
C28 C33 1.440(4) . ?
C29 N5 1.353(4) . ?
C29 C30 1.420(5) . ?
C30 C31 1.356(5) . ?
C31 C32 1.433(5) . ?
C32 N7 1.351(4) . ?
C32 C33 1.416(4) . ?
C33 C34 1.455(4) . ?
C34 O4 1.249(4) . ?
C34 C35 1.490(5) . ?
C35 C40 1.393(5) . ?
C35 C36 1.396(5) . ?
C36 C37 1.385(5) . ?
C37 C38 1.387(5) . ?
C38 C39 1.376(5) . ?
C39 C40 1.391(5) . ?
C41 N5 1.448(4) . ?
C41 C42 1.498(5) . ?
C42 C43 1.374(6) . ?
C42 C46 1.378(5) . ?
C43 C44 1.375(6) . ?
C44 C45 1.348(7) . ?
C45 N6 1.313(6) . ?
C46 N6 1.343(5) . ?
C47 N7 1.453(4) . ?
C47 C48 1.498(5) . ?
C48 C49 1.376(6) . ?
C48 C52 1.386(6) . ?
C49 C50 1.375(6) . ?
C50 C51 1.331(8) . ?
C51 N8 1.341(7) . ?
C52 N8 1.360(6) . ?
