#------------------------------------------------------------------------------
#$Date: 2025-08-18 18:02:58 +0300 (Mon, 18 Aug 2025) $
#$Revision: 301777 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/52/01/1520157.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_1520157
loop_
_publ_author_name
'McDonald, E.'
'Horton, Peter N.'
'Hursthouse, Michael B.'
_publ_section_title
;
 C24H23NO5
;
_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              594
_journal_year                    2008
_chemical_formula_sum            'C24 H23 N O5'
_chemical_formula_weight         405.43
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 100.3740(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.8727(5)
_cell_length_b                   11.8039(2)
_cell_length_c                   12.7914(3)
_cell_measurement_reflns_used    9214
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_cell_volume                     3991.14(14)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
'Bruker-Nonius Roper CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_sigmaI/netI    0.0452
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            39347
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_T_max  0.9859
_exptl_absorpt_correction_T_min  0.9595
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2007/2 (Sheldrick, G.M., 2007)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Cut Block'
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.224
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         9135
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0430
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0402P)²+1.2600P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0942
_refine_ls_wR_factor_ref         0.1028
_reflns_number_gt                6967
_reflns_number_total             9135
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            eCrystal-594.cif
_cod_data_source_block           p21c
_cod_depositor_comments
;
Citation :
McDonald, E and Horton, Peter N. and Hursthouse, Michael B. (2008) 
University of Southampton, Crystal Structure Report Archive. 
(doi:10.5258/ecrystals/594)

More at:
http://ecrystals.chem.soton.ac.uk/594/
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               1520157
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.11008(5) 0.20788(12) 0.85136(11) 0.0180(3) Uani 1 1 d . . .
C2 C 0.06972(5) 0.37035(11) 0.77352(11) 0.0173(3) Uani 1 1 d . . .
C3 C 0.11078(5) 0.34408(11) 0.70976(11) 0.0171(3) Uani 1 1 d . . .
H3 H 0.0971 0.3380 0.6319 0.020 Uiso 1 1 calc R . .
C4 C 0.13490(5) 0.23214(11) 0.75649(10) 0.0166(3) Uani 1 1 d . . .
H4 H 0.1306 0.1689 0.7036 0.020 Uiso 1 1 calc R . .
C5 C 0.19093(5) 0.26750(11) 0.79214(11) 0.0163(3) Uani 1 1 d . . .
C6 C 0.21440(5) 0.28620(12) 0.69198(11) 0.0211(3) Uani 1 1 d . . .
H6A H 0.2040 0.2263 0.6383 0.025 Uiso 1 1 calc R . .
H6B H 0.2518 0.2890 0.7096 0.025 Uiso 1 1 calc R . .
C7 C 0.19188(5) 0.40228(12) 0.65340(11) 0.0202(3) Uani 1 1 d . . .
H7A H 0.2186 0.4605 0.6564 0.024 Uiso 1 1 calc R . .
H7B H 0.1725 0.3977 0.5800 0.024 Uiso 1 1 calc R . .
C8 C 0.15700(5) 0.42752(11) 0.73394(10) 0.0165(3) Uani 1 1 d . . .
C9 C 0.22248(5) 0.19459(12) 0.87585(11) 0.0178(3) Uani 1 1 d . . .
C10 C 0.25184(5) 0.00480(12) 0.90966(11) 0.0228(3) Uani 1 1 d . . .
H10A H 0.2364 -0.0709 0.8936 0.027 Uiso 1 1 calc R . .
H10B H 0.2495 0.0240 0.9840 0.027 Uiso 1 1 calc R . .
C11 C 0.30665(6) 0.00112(14) 0.89800(12) 0.0280(3) Uani 1 1 d . . .
H11A H 0.3090 -0.0204 0.8251 0.042 Uiso 1 1 calc R . .
H11B H 0.3247 -0.0546 0.9476 0.042 Uiso 1 1 calc R . .
H11C H 0.3219 0.0760 0.9137 0.042 Uiso 1 1 calc R . .
C12 C 0.04344(5) 0.29055(13) 0.93808(11) 0.0206(3) Uani 1 1 d . . .
C13 C 0.01378(6) 0.19721(14) 0.95136(12) 0.0279(3) Uani 1 1 d . . .
H13 H 0.0113 0.1350 0.9035 0.034 Uiso 1 1 calc R . .
C14 C -0.01230(6) 0.19649(16) 1.03620(13) 0.0353(4) Uani 1 1 d . . .
H14 H -0.0323 0.1327 1.0472 0.042 Uiso 1 1 calc R . .
C15 C -0.00922(6) 0.28803(16) 1.10439(13) 0.0341(4) Uani 1 1 d . . .
H15 H -0.0271 0.2868 1.1620 0.041 Uiso 1 1 calc R . .
C16 C 0.01970(6) 0.38125(15) 1.08925(12) 0.0315(4) Uani 1 1 d . . .
H16 H 0.0211 0.4446 1.1356 0.038 Uiso 1 1 calc R . .
C17 C 0.04682(6) 0.38241(13) 1.00586(12) 0.0247(3) Uani 1 1 d . . .
H17 H 0.0673 0.4456 0.9959 0.030 Uiso 1 1 calc R . .
C18 C 0.14442(5) 0.55006(12) 0.74666(11) 0.0185(3) Uani 1 1 d . . .
C19 C 0.14911(5) 0.60032(12) 0.84583(11) 0.0217(3) Uani 1 1 d . . .
H19 H 0.1601 0.5565 0.9080 0.026 Uiso 1 1 calc R . .
C20 C 0.13785(5) 0.71454(13) 0.85504(12) 0.0250(3) Uani 1 1 d . . .
H20 H 0.1421 0.7481 0.9236 0.030 Uiso 1 1 calc R . .
C21 C 0.12048(5) 0.78035(12) 0.76586(13) 0.0242(3) Uani 1 1 d . . .
C22 C 0.11590(6) 0.72881(13) 0.66696(13) 0.0282(3) Uani 1 1 d . . .
H22 H 0.1042 0.7721 0.6048 0.034 Uiso 1 1 calc R . .
C23 C 0.12803(6) 0.61565(12) 0.65675(12) 0.0261(3) Uani 1 1 d . . .
H23 H 0.1251 0.5828 0.5881 0.031 Uiso 1 1 calc R . .
C24 C 0.10586(6) 0.90262(13) 0.77607(15) 0.0354(4) Uani 1 1 d . . .
H24A H 0.0701 0.9071 0.7823 0.053 Uiso 1 1 calc R . .
H24B H 0.1113 0.9446 0.7130 0.053 Uiso 1 1 calc R . .
H24C H 0.1267 0.9356 0.8395 0.053 Uiso 1 1 calc R . .
N1 N 0.07292(4) 0.28920(10) 0.85477(9) 0.0183(2) Uani 1 1 d . . .
O1 O 0.12027(4) 0.13253(8) 0.91567(8) 0.0238(2) Uani 1 1 d . . .
O2 O 0.03916(4) 0.44593(8) 0.75975(8) 0.0225(2) Uani 1 1 d . . .
O3 O 0.18546(3) 0.38020(8) 0.83149(7) 0.0162(2) Uani 1 1 d . . .
O4 O 0.24392(4) 0.22705(9) 0.96121(8) 0.0252(2) Uani 1 1 d . . .
O5 O 0.22387(4) 0.08867(8) 0.83812(8) 0.0205(2) Uani 1 1 d . . .
C31 C 0.37402(5) 0.75119(12) 0.15239(11) 0.0188(3) Uani 1 1 d . . .
C32 C 0.42606(5) 0.89984(12) 0.22589(11) 0.0180(3) Uani 1 1 d . . .
C33 C 0.38545(5) 0.89056(11) 0.29355(11) 0.0177(3) Uani 1 1 d . . .
H33 H 0.4003 0.8842 0.3708 0.021 Uiso 1 1 calc R . .
C34 C 0.35468(5) 0.78410(12) 0.25260(11) 0.0180(3) Uani 1 1 d . . .
H34 H 0.3583 0.7217 0.3063 0.022 Uiso 1 1 calc R . .
C35 C 0.30035(5) 0.83186(11) 0.22700(11) 0.0169(3) Uani 1 1 d . . .
C36 C 0.28336(5) 0.86246(12) 0.33261(11) 0.0207(3) Uani 1 1 d . . .
H36A H 0.2463 0.8738 0.3225 0.025 Uiso 1 1 calc R . .
H36B H 0.2935 0.8035 0.3873 0.025 Uiso 1 1 calc R . .
C37 C 0.31229(5) 0.97429(12) 0.36186(11) 0.0208(3) Uani 1 1 d . . .
H37A H 0.2888 1.0389 0.3614 0.025 Uiso 1 1 calc R . .
H37B H 0.3344 0.9693 0.4325 0.025 Uiso 1 1 calc R . .
C38 C 0.34357(5) 0.98522(12) 0.27250(10) 0.0172(3) Uani 1 1 d . . .
C39 C 0.26300(5) 0.76374(12) 0.14968(11) 0.0181(3) Uani 1 1 d . . .
C40 C 0.21913(5) 0.58686(12) 0.13262(12) 0.0228(3) Uani 1 1 d . . .
H40A H 0.1957 0.6277 0.0765 0.027 Uiso 1 1 calc R . .
H40B H 0.1986 0.5460 0.1776 0.027 Uiso 1 1 calc R . .
C41 C 0.24982(6) 0.50375(13) 0.08263(12) 0.0284(3) Uani 1 1 d . . .
H41A H 0.2706 0.5445 0.0393 0.043 Uiso 1 1 calc R . .
H41B H 0.2271 0.4513 0.0375 0.043 Uiso 1 1 calc R . .
H41C H 0.2718 0.4611 0.1384 0.043 Uiso 1 1 calc R . .
C42 C 0.44587(5) 0.80214(12) 0.06370(11) 0.0202(3) Uani 1 1 d . . .
C43 C 0.44993(6) 0.88912(13) -0.00649(12) 0.0262(3) Uani 1 1 d . . .
H43 H 0.4333 0.9593 -0.0009 0.031 Uiso 1 1 calc R . .
C44 C 0.47871(6) 0.87260(15) -0.08551(13) 0.0323(4) Uani 1 1 d . . .
H44 H 0.4823 0.9324 -0.1333 0.039 Uiso 1 1 calc R . .
C45 C 0.50200(6) 0.76968(15) -0.09468(13) 0.0322(4) Uani 1 1 d . . .
H45 H 0.5211 0.7584 -0.1495 0.039 Uiso 1 1 calc R . .
C46 C 0.49753(6) 0.68272(15) -0.02408(13) 0.0307(4) Uani 1 1 d . . .
H46 H 0.5134 0.6119 -0.0308 0.037 Uiso 1 1 calc R . .
C47 C 0.46979(5) 0.69926(13) 0.05661(12) 0.0246(3) Uani 1 1 d . . .
H47 H 0.4673 0.6406 0.1063 0.030 Uiso 1 1 calc R . .
C48 C 0.35999(5) 1.10306(11) 0.25018(11) 0.0182(3) Uani 1 1 d . . .
C49 C 0.34398(6) 1.15423(12) 0.15281(11) 0.0230(3) Uani 1 1 d . . .
H49 H 0.3232 1.1134 0.0975 0.028 Uiso 1 1 calc R . .
C50 C 0.35806(6) 1.26506(12) 0.13506(12) 0.0248(3) Uani 1 1 d . . .
H50 H 0.3466 1.2989 0.0677 0.030 Uiso 1 1 calc R . .
C51 C 0.38841(5) 1.32680(12) 0.21356(12) 0.0228(3) Uani 1 1 d . . .
C52 C 0.40426(6) 1.27501(13) 0.31153(13) 0.0292(4) Uani 1 1 d . . .
H52 H 0.4251 1.3160 0.3667 0.035 Uiso 1 1 calc R . .
C53 C 0.39033(6) 1.16482(13) 0.33029(12) 0.0278(3) Uani 1 1 d . . .
H53 H 0.4015 1.1313 0.3980 0.033 Uiso 1 1 calc R . .
C54 C 0.40425(6) 1.44630(13) 0.19375(14) 0.0316(4) Uani 1 1 d . . .
H54A H 0.3894 1.4688 0.1211 0.047 Uiso 1 1 calc R . .
H54B H 0.4412 1.4501 0.2029 0.047 Uiso 1 1 calc R . .
H54C H 0.3925 1.4977 0.2444 0.047 Uiso 1 1 calc R . .
N31 N 0.41618(4) 0.81778(10) 0.14558(9) 0.0182(2) Uani 1 1 d . . .
O31 O 0.35656(4) 0.68072(8) 0.08757(8) 0.0256(2) Uani 1 1 d . . .
O32 O 0.46133(4) 0.96471(8) 0.23699(8) 0.0235(2) Uani 1 1 d . . .
O33 O 0.30931(3) 0.93982(8) 0.18165(7) 0.0168(2) Uani 1 1 d . . .
O34 O 0.24504(4) 0.79155(9) 0.06064(8) 0.0280(2) Uani 1 1 d . . .
O35 O 0.25230(4) 0.66802(8) 0.19751(7) 0.0202(2) 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
O1 C1 N1 124.20(12) . .
O1 C1 C4 127.31(12) . .
N1 C1 C4 108.48(11) . .
O2 C2 N1 124.25(12) . .
O2 C2 C3 128.00(12) . .
N1 C2 C3 107.75(11) . .
C2 C3 C4 105.19(11) . .
C2 C3 C8 113.05(11) . .
C4 C3 C8 101.43(10) . .
C2 C3 H3 112.2 . .
C4 C3 H3 112.2 . .
C8 C3 H3 112.2 . .
C1 C4 C3 104.92(10) . .
C1 C4 C5 111.11(11) . .
C3 C4 C5 101.62(10) . .
C1 C4 H4 112.8 . .
C3 C4 H4 112.8 . .
C5 C4 H4 112.8 . .
O3 C5 C9 111.01(11) . .
O3 C5 C6 103.95(10) . .
C9 C5 C6 114.17(11) . .
O3 C5 C4 101.35(10) . .
C9 C5 C4 116.54(11) . .
C6 C5 C4 108.36(11) . .
C5 C6 C7 101.38(10) . .
C5 C6 H6A 111.5 . .
C7 C6 H6A 111.5 . .
C5 C6 H6B 111.5 . .
C7 C6 H6B 111.5 . .
H6A C6 H6B 109.3 . .
C8 C7 C6 102.04(11) . .
C8 C7 H7A 111.4 . .
C6 C7 H7A 111.4 . .
C8 C7 H7B 111.4 . .
C6 C7 H7B 111.4 . .
H7A C7 H7B 109.2 . .
O3 C8 C18 111.81(11) . .
O3 C8 C7 102.15(10) . .
C18 C8 C7 115.76(11) . .
O3 C8 C3 101.72(10) . .
C18 C8 C3 116.09(11) . .
C7 C8 C3 107.54(11) . .
O4 C9 O5 125.69(13) . .
O4 C9 C5 125.37(13) . .
O5 C9 C5 108.92(11) . .
O5 C10 C11 111.04(12) . .
O5 C10 H10A 109.4 . .
C11 C10 H10A 109.4 . .
O5 C10 H10B 109.4 . .
C11 C10 H10B 109.4 . .
H10A C10 H10B 108.0 . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C17 C12 C13 121.37(13) . .
C17 C12 N1 119.42(13) . .
C13 C12 N1 119.15(13) . .
C12 C13 C14 118.71(15) . .
C12 C13 H13 120.6 . .
C14 C13 H13 120.6 . .
C15 C14 C13 120.35(16) . .
C15 C14 H14 119.8 . .
C13 C14 H14 119.8 . .
C16 C15 C14 120.39(14) . .
C16 C15 H15 119.8 . .
C14 C15 H15 119.8 . .
C15 C16 C17 119.96(15) . .
C15 C16 H16 120.0 . .
C17 C16 H16 120.0 . .
C12 C17 C16 119.18(15) . .
C12 C17 H17 120.4 . .
C16 C17 H17 120.4 . .
C19 C18 C23 118.81(13) . .
C19 C18 C8 121.79(13) . .
C23 C18 C8 119.40(12) . .
C18 C19 C20 120.48(14) . .
C18 C19 H19 119.8 . .
C20 C19 H19 119.8 . .
C21 C20 C19 121.21(14) . .
C21 C20 H20 119.4 . .
C19 C20 H20 119.4 . .
C22 C21 C20 117.66(13) . .
C22 C21 C24 121.10(15) . .
C20 C21 C24 121.22(14) . .
C23 C22 C21 121.59(14) . .
C23 C22 H22 119.2 . .
C21 C22 H22 119.2 . .
C22 C23 C18 120.22(14) . .
C22 C23 H23 119.9 . .
C18 C23 H23 119.9 . .
C21 C24 H24A 109.5 . .
C21 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C21 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C1 N1 C2 113.31(11) . .
C1 N1 C12 121.68(11) . .
C2 N1 C12 124.92(11) . .
C5 O3 C8 97.25(9) . .
C9 O5 C10 116.75(11) . .
O31 C31 N31 124.39(13) . .
O31 C31 C34 127.31(12) . .
N31 C31 C34 108.30(12) . .
O32 C32 N31 124.44(12) . .
O32 C32 C33 127.62(13) . .
N31 C32 C33 107.94(11) . .
C32 C33 C34 105.20(11) . .
C32 C33 C38 114.68(11) . .
C34 C33 C38 101.37(11) . .
C32 C33 H33 111.6 . .
C34 C33 H33 111.6 . .
C38 C33 H33 111.6 . .
C31 C34 C33 104.54(11) . .
C31 C34 C35 111.64(11) . .
C33 C34 C35 101.71(11) . .
C31 C34 H34 112.7 . .
C33 C34 H34 112.7 . .
C35 C34 H34 112.7 . .
O33 C35 C39 110.36(11) . .
O33 C35 C34 100.86(10) . .
C39 C35 C34 115.89(11) . .
O33 C35 C36 104.05(10) . .
C39 C35 C36 115.57(11) . .
C34 C35 C36 108.48(11) . .
C37 C36 C35 101.35(10) . .
C37 C36 H36A 111.5 . .
C35 C36 H36A 111.5 . .
C37 C36 H36B 111.5 . .
C35 C36 H36B 111.5 . .
H36A C36 H36B 109.3 . .
C38 C37 C36 102.12(11) . .
C38 C37 H37A 111.3 . .
C36 C37 H37A 111.3 . .
C38 C37 H37B 111.3 . .
C36 C37 H37B 111.3 . .
H37A C37 H37B 109.2 . .
O33 C38 C48 110.86(11) . .
O33 C38 C37 102.20(10) . .
C48 C38 C37 115.88(11) . .
O33 C38 C33 101.89(10) . .
C48 C38 C33 117.67(11) . .
C37 C38 C33 106.39(11) . .
O34 C39 O35 125.54(13) . .
O34 C39 C35 125.66(12) . .
O35 C39 C35 108.79(11) . .
O35 C40 C41 110.22(12) . .
O35 C40 H40A 109.6 . .
C41 C40 H40A 109.6 . .
O35 C40 H40B 109.6 . .
C41 C40 H40B 109.6 . .
H40A C40 H40B 108.1 . .
C40 C41 H41A 109.5 . .
C40 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C40 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C43 C42 C47 121.17(13) . .
C43 C42 N31 119.80(13) . .
C47 C42 N31 119.03(13) . .
C42 C43 C44 119.13(15) . .
C42 C43 H43 120.4 . .
C44 C43 H43 120.4 . .
C45 C44 C43 120.28(15) . .
C45 C44 H44 119.9 . .
C43 C44 H44 119.9 . .
C44 C45 C46 120.13(14) . .
C44 C45 H45 119.9 . .
C46 C45 H45 119.9 . .
C45 C46 C47 120.01(15) . .
C45 C46 H46 120.0 . .
C47 C46 H46 120.0 . .
C42 C47 C46 119.25(15) . .
C42 C47 H47 120.4 . .
C46 C47 H47 120.4 . .
C49 C48 C53 118.67(13) . .
C49 C48 C38 121.46(13) . .
C53 C48 C38 119.82(13) . .
C48 C49 C50 120.57(14) . .
C48 C49 H49 119.7 . .
C50 C49 H49 119.7 . .
C51 C50 C49 121.28(14) . .
C51 C50 H50 119.4 . .
C49 C50 H50 119.4 . .
C50 C51 C52 117.91(13) . .
C50 C51 C54 121.25(14) . .
C52 C51 C54 120.85(14) . .
C53 C52 C51 121.33(14) . .
C53 C52 H52 119.3 . .
C51 C52 H52 119.3 . .
C52 C53 C48 120.24(14) . .
C52 C53 H53 119.9 . .
C48 C53 H53 119.9 . .
C51 C54 H54A 109.5 . .
C51 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
C51 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
C31 N31 C32 113.10(11) . .
C31 N31 C42 122.45(11) . .
C32 N31 C42 124.45(11) . .
C35 O33 C38 97.62(9) . .
C39 O35 C40 116.90(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.2089(17) .
C1 N1 1.3916(17) .
C1 C4 1.5136(18) .
C2 O2 1.2039(16) .
C2 N1 1.4046(17) .
C2 C3 1.5175(18) .
C3 C4 1.5439(18) .
C3 C8 1.5718(19) .
C3 H3 1.0000 .
C4 C5 1.5498(18) .
C4 H4 1.0000 .
C5 O3 1.4391(15) .
C5 C9 1.5096(19) .
C5 C6 1.5423(18) .
C6 C7 1.543(2) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C8 1.5414(18) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 O3 1.4526(16) .
C8 C18 1.5010(19) .
C9 O4 1.2019(16) .
C9 O5 1.3431(16) .
C10 O5 1.4611(16) .
C10 C11 1.508(2) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 C17 1.381(2) .
C12 C13 1.388(2) .
C12 N1 1.4378(17) .
C13 C14 1.394(2) .
C13 H13 0.9500 .
C14 C15 1.382(3) .
C14 H14 0.9500 .
C15 C16 1.381(2) .
C15 H15 0.9500 .
C16 C17 1.396(2) .
C16 H16 0.9500 .
C17 H17 0.9500 .
C18 C19 1.3855(19) .
C18 C23 1.390(2) .
C19 C20 1.391(2) .
C19 H19 0.9500 .
C20 C21 1.390(2) .
C20 H20 0.9500 .
C21 C22 1.389(2) .
C21 C24 1.508(2) .
C22 C23 1.387(2) .
C22 H22 0.9500 .
C23 H23 0.9500 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C31 O31 1.2081(17) .
C31 N31 1.3946(17) .
C31 C34 1.5179(19) .
C32 O32 1.2068(16) .
C32 N31 1.4020(18) .
C32 C33 1.5139(18) .
C33 C34 1.5431(19) .
C33 C38 1.5743(19) .
C33 H33 1.0000 .
C34 C35 1.5442(18) .
C34 H34 1.0000 .
C35 O33 1.4384(15) .
C35 C39 1.5082(19) .
C35 C36 1.5446(18) .
C36 C37 1.543(2) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 C38 1.5413(18) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 O33 1.4491(16) .
C38 C48 1.5020(19) .
C39 O34 1.2000(16) .
C39 O35 1.3404(16) .
C40 O35 1.4610(17) .
C40 C41 1.497(2) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 C43 1.381(2) .
C42 C47 1.385(2) .
C42 N31 1.4383(17) .
C43 C44 1.393(2) .
C43 H43 0.9500 .
C44 C45 1.381(2) .
C44 H44 0.9500 .
C45 C46 1.387(2) .
C45 H45 0.9500 .
C46 C47 1.391(2) .
C46 H46 0.9500 .
C47 H47 0.9500 .
C48 C49 1.3814(19) .
C48 C53 1.395(2) .
C49 C50 1.392(2) .
C49 H49 0.9500 .
C50 C51 1.382(2) .
C50 H50 0.9500 .
C51 C52 1.390(2) .
C51 C54 1.508(2) .
C52 C53 1.386(2) .
C52 H52 0.9500 .
C53 H53 0.9500 .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139045411
