#------------------------------------------------------------------------------
#$Date: 2022-06-29 10:28:56 +0300 (Wed, 29 Jun 2022) $
#$Revision: 276378 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/55/8105552.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_8105552
loop_
_publ_author_name
'Weng, Ai-Zhen'
'Quan, Hai-Yuan'
'Wang, Liu-Yang'
'She, Dong-Mei'
'Mei, Xiang-Dong'
_publ_section_title
;
 Crystal structure of (2Z,2′Z)-1,1′-(pyridine-2,6-diyl)
 bis(3-hydroxy-3-phenylprop-2-en-1-one), C23H17NO4
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              91
_journal_page_last               93
_journal_paper_doi               10.1515/ncrs-2018-0200
_journal_volume                  234
_journal_year                    2018
_chemical_formula_sum            'C23 H17 N O4'
_chemical_formula_weight         371.38
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.3525(8)
_cell_length_b                   3.88640(10)
_cell_length_c                   34.8871(10)
_cell_measurement_reflns_used    13089
_cell_measurement_temperature    179.99(10)
_cell_measurement_theta_max      28.4690
_cell_measurement_theta_min      1.9460
_cell_volume                     3573.01(18)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      179.99(10)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            38528
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         1.937
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58079
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.29a (Rigaku Oxford 
Diffraction, 2015)
Empirical absorption correction using spherical 
harmonics,
 implemented in SCALE3 ABSPACK scaling 
algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_description       rod-like
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.165
_refine_diff_density_min         -0.200
_refine_diff_density_rms         0.038
_refine_ls_abs_structure_details
;
 Flack x determined using 2859 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.5(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         8079
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0419
_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)+(0.0619P)²+0.1832P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1031
_refine_ls_wR_factor_ref         0.1086
_reflns_Friedel_coverage         0.952
_reflns_Friedel_fraction_full    0.990
_reflns_Friedel_fraction_max     0.984
_reflns_number_gt                6852
_reflns_number_total             8079
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2018-0200_suppl.cif
_cod_data_source_block           3
_cod_database_code               8105552
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, 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
O1 O 0.38358(7) -0.0101(5) 0.70532(6) 0.0419(5) Uani 1 1 d . . . . .
H1 H 0.3615 0.0399 0.6898 0.063 Uiso 1 1 calc R U . . .
O2 O 0.34375(7) 0.2838(5) 0.64955(6) 0.0424(5) Uani 1 1 d . . . . .
O3 O 0.50446(8) 1.0387(5) 0.51324(5) 0.0446(5) Uani 1 1 d . . . . .
O4 O 0.59647(8) 1.0661(6) 0.52861(6) 0.0440(5) Uani 1 1 d . . . . .
H4A H 0.5701 1.0805 0.5162 0.066 Uiso 1 1 calc R U . . .
N1 N 0.43982(8) 0.6215(5) 0.58924(6) 0.0270(4) Uani 1 1 d . . . . .
C1 C 0.47164(10) -0.0544(6) 0.71379(7) 0.0286(5) Uani 1 1 d . . . . .
C2 C 0.52078(10) -0.0441(7) 0.69951(8) 0.0354(6) Uani 1 1 d . . . . .
H2 H 0.5268 0.0436 0.6751 0.043 Uiso 1 1 calc R U . . .
C3 C 0.56103(12) -0.1640(8) 0.72141(9) 0.0465(8) Uani 1 1 d . . . . .
H3 H 0.5938 -0.1582 0.7116 0.056 Uiso 1 1 calc R U . . .
C4 C 0.55239(13) -0.2922(8) 0.75783(9) 0.0495(8) Uani 1 1 d . . . . .
H4 H 0.5794 -0.3706 0.7726 0.059 Uiso 1 1 calc R U . . .
C5 C 0.50392(13) -0.3036(8) 0.77216(9) 0.0471(8) Uani 1 1 d . . . . .
H5 H 0.4982 -0.3888 0.7967 0.057 Uiso 1 1 calc R U . . .
C6 C 0.46361(12) -0.1894(7) 0.75040(8) 0.0381(6) Uani 1 1 d . . . . .
H6 H 0.4308 -0.2023 0.7602 0.046 Uiso 1 1 calc R U . . .
C7 C 0.42796(10) 0.0657(6) 0.69116(7) 0.0281(5) Uani 1 1 d . . . . .
C8 C 0.43203(9) 0.2472(6) 0.65728(7) 0.0276(5) Uani 1 1 d . . . . .
H8 H 0.4639 0.3008 0.6475 0.033 Uiso 1 1 calc R U . . .
C9 C 0.38808(10) 0.3515(6) 0.63744(7) 0.0298(6) Uani 1 1 d . . . . .
C10 C 0.39283(10) 0.5412(6) 0.60045(7) 0.0283(5) Uani 1 1 d . . . . .
C11 C 0.34961(10) 0.6262(7) 0.57939(8) 0.0328(6) Uani 1 1 d . . . . .
H11 H 0.3174 0.5705 0.5883 0.039 Uiso 1 1 calc R U . . .
C12 C 0.35600(11) 0.7947(7) 0.54506(8) 0.0370(6) Uani 1 1 d . . . . .
H12 H 0.3280 0.8499 0.5301 0.044 Uiso 1 1 calc R U . . .
C13 C 0.40411(11) 0.8811(7) 0.53300(8) 0.0344(6) Uani 1 1 d . . . . .
H13 H 0.4091 0.9968 0.5100 0.041 Uiso 1 1 calc R U . . .
C14 C 0.44522(10) 0.7913(6) 0.55609(7) 0.0287(5) Uani 1 1 d . . . . .
C15 C 0.49784(11) 0.8883(6) 0.54561(7) 0.0311(6) Uani 1 1 d . . . . .
C16 C 0.53809(10) 0.8198(7) 0.57047(7) 0.0310(6) Uani 1 1 d . . . . .
H16 H 0.5319 0.7095 0.5937 0.037 Uiso 1 1 calc R U . . .
C17 C 0.58735(10) 0.9146(6) 0.56093(8) 0.0314(6) Uani 1 1 d . . . . .
C18 C 0.63208(10) 0.8511(6) 0.58547(8) 0.0316(6) Uani 1 1 d . . . . .
C19 C 0.68008(11) 0.9413(7) 0.57266(9) 0.0396(7) Uani 1 1 d . . . . .
H19 H 0.6838 1.0408 0.5486 0.047 Uiso 1 1 calc R U . . .
C20 C 0.72221(11) 0.8858(8) 0.59499(10) 0.0473(8) Uani 1 1 d . . . . .
H20 H 0.7541 0.9471 0.5859 0.057 Uiso 1 1 calc R U . . .
C21 C 0.71740(11) 0.7392(8) 0.63089(10) 0.0468(8) Uani 1 1 d . . . . .
H21 H 0.7459 0.7019 0.6460 0.056 Uiso 1 1 calc R U . . .
C22 C 0.66985(11) 0.6488(8) 0.64403(9) 0.0448(7) Uani 1 1 d . . . . .
H22 H 0.6664 0.5507 0.6682 0.054 Uiso 1 1 calc R U . . .
C23 C 0.62768(11) 0.7021(7) 0.62185(8) 0.0361(6) Uani 1 1 d . . . . .
H23 H 0.5959 0.6387 0.6310 0.043 Uiso 1 1 calc R U . . .
O5 O 0.84718(8) 1.6599(5) 0.46834(6) 0.0400(5) Uani 1 1 d . . . . .
H5A H 0.8208 1.6980 0.4801 0.060 Uiso 1 1 calc R U . . .
O6 O 0.75474(8) 1.6774(5) 0.48313(5) 0.0416(5) Uani 1 1 d . . . . .
O7 O 0.58874(7) 0.9502(5) 0.34839(6) 0.0407(5) Uani 1 1 d . . . . .
O8 O 0.62747(7) 0.6359(6) 0.29285(6) 0.0419(5) Uani 1 1 d . . . . .
H8A H 0.6055 0.7241 0.3063 0.063 Uiso 1 1 calc R U . . .
N2 N 0.68724(8) 1.2569(5) 0.40877(6) 0.0272(4) Uani 1 1 d . . . . .
C24 C 0.88082(10) 1.3758(6) 0.41426(8) 0.0301(5) Uani 1 1 d . . . . .
C25 C 0.87468(11) 1.2490(8) 0.37746(9) 0.0388(6) Uani 1 1 d . . . . .
H25 H 0.8424 1.2350 0.3669 0.047 Uiso 1 1 calc R U . . .
C26 C 0.91638(12) 1.1429(8) 0.35629(9) 0.0456(7) Uani 1 1 d . . . . .
H26 H 0.9121 1.0642 0.3313 0.055 Uiso 1 1 calc R U . . .
C27 C 0.96425(11) 1.1541(7) 0.37237(10) 0.0459(8) Uani 1 1 d . . . . .
H27 H 0.9922 1.0796 0.3584 0.055 Uiso 1 1 calc R U . . .
C28 C 0.97040(12) 1.2745(8) 0.40874(11) 0.0483(8) Uani 1 1 d . . . . .
H28 H 1.0027 1.2801 0.4195 0.058 Uiso 1 1 calc R U . . .
C29 C 0.92946(10) 1.3885(7) 0.42996(9) 0.0385(7) Uani 1 1 d . . . . .
H29 H 0.9343 1.4733 0.4546 0.046 Uiso 1 1 calc R U . . .
C30 C 0.83712(10) 1.4894(6) 0.43762(7) 0.0297(6) Uani 1 1 d . . . . .
C31 C 0.78690(10) 1.4121(6) 0.42775(7) 0.0292(5) Uani 1 1 d . . . . .
H31 H 0.7801 1.2939 0.4051 0.035 Uiso 1 1 calc R U . . .
C32 C 0.74708(10) 1.5112(6) 0.45156(7) 0.0295(5) Uani 1 1 d . . . . .
C33 C 0.69371(10) 1.4298(6) 0.44138(7) 0.0281(5) Uani 1 1 d . . . . .
C34 C 0.65336(11) 1.5372(7) 0.46450(7) 0.0321(6) Uani 1 1 d . . . . .
H34 H 0.6592 1.6510 0.4875 0.038 Uiso 1 1 calc R U . . .
C35 C 0.60465(10) 1.4695(7) 0.45219(8) 0.0340(6) Uani 1 1 d . . . . .
H35 H 0.5770 1.5395 0.4668 0.041 Uiso 1 1 calc R U . . .
C36 C 0.59734(10) 1.2989(6) 0.41838(8) 0.0325(6) Uani 1 1 d . . . . .
H36 H 0.5647 1.2548 0.4095 0.039 Uiso 1 1 calc R U . . .
C37 C 0.63958(9) 1.1919(6) 0.39739(7) 0.0275(5) Uani 1 1 d . . . . .
C38 C 0.63386(10) 1.0003(6) 0.36062(7) 0.0290(6) Uani 1 1 d . . . . .
C39 C 0.67671(10) 0.8793(6) 0.34132(7) 0.0279(5) Uani 1 1 d . . . . .
H39 H 0.7088 0.9227 0.3513 0.033 Uiso 1 1 calc R U . . .
C40 C 0.67211(10) 0.6964(6) 0.30763(7) 0.0291(5) Uani 1 1 d . . . . .
C41 C 0.71530(10) 0.5554(6) 0.28587(7) 0.0302(6) Uani 1 1 d . . . . .
C42 C 0.70754(12) 0.4356(7) 0.24875(8) 0.0389(7) Uani 1 1 d . . . . .
H42 H 0.6754 0.4466 0.2378 0.047 Uiso 1 1 calc R U . . .
C43 C 0.74763(14) 0.3000(8) 0.22804(10) 0.0501(8) Uani 1 1 d . . . . .
H43 H 0.7423 0.2228 0.2031 0.060 Uiso 1 1 calc R U . . .
C44 C 0.79499(14) 0.2788(8) 0.24396(9) 0.0500(8) Uani 1 1 d . . . . .
H44 H 0.8217 0.1854 0.2300 0.060 Uiso 1 1 calc R U . . .
C45 C 0.80311(12) 0.3958(8) 0.28077(9) 0.0463(7) Uani 1 1 d . . . . .
H45 H 0.8353 0.3810 0.2916 0.056 Uiso 1 1 calc R U . . .
C46 C 0.76365(11) 0.5350(7) 0.30168(9) 0.0378(6) Uani 1 1 d . . . . .
H46 H 0.7694 0.6154 0.3264 0.045 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 0.0033 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
C7 O1 H1 109.5 . .
C17 O4 H4A 109.5 . .
C10 N1 C14 117.8(2) . .
C2 C1 C6 118.7(3) . .
C2 C1 C7 121.9(2) . .
C6 C1 C7 119.4(2) . .
C1 C2 C3 120.4(3) . .
C1 C2 H2 119.8 . .
C3 C2 H2 119.8 . .
C4 C3 C2 120.1(3) . .
C4 C3 H3 120.0 . .
C2 C3 H3 120.0 . .
C5 C4 C3 119.9(3) . .
C5 C4 H4 120.0 . .
C3 C4 H4 120.0 . .
C4 C5 C6 120.4(3) . .
C4 C5 H5 119.8 . .
C6 C5 H5 119.8 . .
C5 C6 C1 120.5(3) . .
C5 C6 H6 119.7 . .
C1 C6 H6 119.7 . .
O1 C7 C8 120.7(2) . .
O1 C7 C1 115.3(2) . .
C8 C7 C1 124.1(2) . .
C7 C8 C9 120.2(2) . .
C7 C8 H8 119.9 . .
C9 C8 H8 119.9 . .
O2 C9 C8 122.2(2) . .
O2 C9 C10 117.9(2) . .
C8 C9 C10 119.9(2) . .
N1 C10 C11 123.2(2) . .
N1 C10 C9 116.5(2) . .
C11 C10 C9 120.3(2) . .
C12 C11 C10 118.1(3) . .
C12 C11 H11 120.9 . .
C10 C11 H11 120.9 . .
C11 C12 C13 119.7(2) . .
C11 C12 H12 120.2 . .
C13 C12 H12 120.2 . .
C12 C13 C14 118.5(3) . .
C12 C13 H13 120.7 . .
C14 C13 H13 120.7 . .
N1 C14 C13 122.7(2) . .
N1 C14 C15 116.0(2) . .
C13 C14 C15 121.4(2) . .
O3 C15 C16 122.0(2) . .
O3 C15 C14 117.4(2) . .
C16 C15 C14 120.6(2) . .
C17 C16 C15 120.7(2) . .
C17 C16 H16 119.7 . .
C15 C16 H16 119.7 . .
O4 C17 C16 120.2(2) . .
O4 C17 C18 115.6(2) . .
C16 C17 C18 124.2(2) . .
C19 C18 C23 118.2(3) . .
C19 C18 C17 119.9(2) . .
C23 C18 C17 121.9(2) . .
C20 C19 C18 121.0(3) . .
C20 C19 H19 119.5 . .
C18 C19 H19 119.5 . .
C19 C20 C21 120.3(3) . .
C19 C20 H20 119.8 . .
C21 C20 H20 119.8 . .
C22 C21 C20 119.3(3) . .
C22 C21 H21 120.3 . .
C20 C21 H21 120.3 . .
C23 C22 C21 120.7(3) . .
C23 C22 H22 119.7 . .
C21 C22 H22 119.7 . .
C22 C23 C18 120.5(3) . .
C22 C23 H23 119.8 . .
C18 C23 H23 119.8 . .
C30 O5 H5A 109.5 . .
C40 O8 H8A 109.5 . .
C33 N2 C37 117.9(2) . .
C25 C24 C29 119.0(3) . .
C25 C24 C30 121.8(2) . .
C29 C24 C30 119.3(3) . .
C24 C25 C26 120.5(3) . .
C24 C25 H25 119.8 . .
C26 C25 H25 119.8 . .
C27 C26 C25 119.9(3) . .
C27 C26 H26 120.1 . .
C25 C26 H26 120.1 . .
C28 C27 C26 119.8(3) . .
C28 C27 H27 120.1 . .
C26 C27 H27 120.1 . .
C27 C28 C29 121.1(3) . .
C27 C28 H28 119.5 . .
C29 C28 H28 119.5 . .
C28 C29 C24 119.7(3) . .
C28 C29 H29 120.1 . .
C24 C29 H29 120.1 . .
O5 C30 C31 120.6(2) . .
O5 C30 C24 116.9(2) . .
C31 C30 C24 122.5(2) . .
C32 C31 C30 120.4(2) . .
C32 C31 H31 119.8 . .
C30 C31 H31 119.8 . .
O6 C32 C31 121.9(2) . .
O6 C32 C33 117.3(2) . .
C31 C32 C33 120.8(2) . .
N2 C33 C34 123.1(2) . .
N2 C33 C32 115.7(2) . .
C34 C33 C32 121.3(2) . .
C35 C34 C33 118.1(3) . .
C35 C34 H34 120.9 . .
C33 C34 H34 120.9 . .
C36 C35 C34 119.5(2) . .
C36 C35 H35 120.3 . .
C34 C35 H35 120.3 . .
C35 C36 C37 119.0(2) . .
C35 C36 H36 120.5 . .
C37 C36 H36 120.5 . .
N2 C37 C36 122.3(2) . .
N2 C37 C38 116.3(2) . .
C36 C37 C38 121.3(2) . .
O7 C38 C39 122.7(2) . .
O7 C38 C37 117.2(2) . .
C39 C38 C37 120.1(2) . .
C40 C39 C38 120.9(2) . .
C40 C39 H39 119.5 . .
C38 C39 H39 119.5 . .
O8 C40 C39 120.6(2) . .
O8 C40 C41 115.2(2) . .
C39 C40 C41 124.3(2) . .
C42 C41 C46 119.0(3) . .
C42 C41 C40 119.4(3) . .
C46 C41 C40 121.6(2) . .
C43 C42 C41 120.1(3) . .
C43 C42 H42 120.0 . .
C41 C42 H42 120.0 . .
C44 C43 C42 120.5(3) . .
C44 C43 H43 119.8 . .
C42 C43 H43 119.8 . .
C43 C44 C45 120.0(3) . .
C43 C44 H44 120.0 . .
C45 C44 H44 120.0 . .
C46 C45 C44 120.3(3) . .
C46 C45 H45 119.9 . .
C44 C45 H45 119.9 . .
C45 C46 C41 120.2(3) . .
C45 C46 H46 119.9 . .
C41 C46 H46 119.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C7 1.303(3) .
O1 H1 0.8200 .
O2 C9 1.270(3) .
O3 C15 1.284(3) .
O4 C17 1.295(3) .
O4 H4A 0.8200 .
N1 C10 1.336(3) .
N1 C14 1.339(3) .
C1 C2 1.388(4) .
C1 C6 1.397(4) .
C1 C7 1.472(4) .
C2 C3 1.388(4) .
C2 H2 0.9300 .
C3 C4 1.384(5) .
C3 H3 0.9300 .
C4 C5 1.372(5) .
C4 H4 0.9300 .
C5 C6 1.379(4) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 C8 1.381(3) .
C8 C9 1.409(3) .
C8 H8 0.9300 .
C9 C10 1.491(4) .
C10 C11 1.395(4) .
C11 C12 1.375(4) .
C11 H11 0.9300 .
C12 C13 1.377(4) .
C12 H12 0.9300 .
C13 C14 1.395(4) .
C13 H13 0.9300 .
C14 C15 1.483(4) .
C15 C16 1.396(4) .
C16 C17 1.390(4) .
C16 H16 0.9300 .
C17 C18 1.478(4) .
C18 C19 1.387(4) .
C18 C23 1.400(4) .
C19 C20 1.373(4) .
C19 H19 0.9300 .
C20 C21 1.382(5) .
C20 H20 0.9300 .
C21 C22 1.380(4) .
C21 H21 0.9300 .
C22 C23 1.370(4) .
C22 H22 0.9300 .
C23 H23 0.9300 .
O5 C30 1.288(3) .
O5 H5A 0.8200 .
O6 C32 1.292(3) .
O7 C38 1.278(3) .
O8 C40 1.306(3) .
O8 H8A 0.8200 .
N2 C33 1.332(3) .
N2 C37 1.341(3) .
C24 C25 1.385(4) .
C24 C29 1.395(4) .
C24 C30 1.478(4) .
C25 C26 1.387(4) .
C25 H25 0.9300 .
C26 C27 1.381(4) .
C26 H26 0.9300 .
C27 C28 1.362(5) .
C27 H27 0.9300 .
C28 C29 1.382(4) .
C28 H28 0.9300 .
C29 H29 0.9300 .
C30 C31 1.400(4) .
C31 C32 1.393(4) .
C31 H31 0.9300 .
C32 C33 1.485(4) .
C33 C34 1.398(3) .
C34 C35 1.379(4) .
C34 H34 0.9300 .
C35 C36 1.367(4) .
C35 H35 0.9300 .
C36 C37 1.396(3) .
C36 H36 0.9300 .
C37 C38 1.491(4) .
C38 C39 1.396(3) .
C39 C40 1.379(3) .
C39 H39 0.9300 .
C40 C41 1.474(4) .
C41 C42 1.391(4) .
C41 C46 1.391(4) .
C42 C43 1.384(4) .
C42 H42 0.9300 .
C43 C44 1.368(5) .
C43 H43 0.9300 .
C44 C45 1.379(5) .
C44 H44 0.9300 .
C45 C46 1.381(4) .
C45 H45 0.9300 .
C46 H46 0.9300 .
