#------------------------------------------------------------------------------
#$Date: 2021-02-03 22:28:40 +0200 (Wed, 03 Feb 2021) $
#$Revision: 261417 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/84/4518474.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_4518474
loop_
_publ_author_name
'Kang, Guowei'
'Romo, Daniel'
_publ_section_title
;
 Photocatalyzed, β-Selective Hydrocarboxylation of α,β-Unsaturated
 Esters with CO2 under Flow for β-Lactone Synthesis
;
_journal_name_full               'ACS Catalysis'
_journal_page_first              1309
_journal_page_last               1315
_journal_paper_doi               10.1021/acscatal.0c05050
_journal_year                    2021
_chemical_formula_sum            'C13 H19 N O4'
_chemical_formula_weight         253.29
_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   mixed
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90.116(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.6772(10)
_cell_length_b                   13.7805(9)
_cell_length_c                   16.5498(12)
_cell_measurement_reflns_used    9986
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.41
_cell_measurement_theta_min      2.46
_cell_volume                     2663.1(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19811
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.403
_diffrn_reflns_theta_min         1.923
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  0.933
_exptl_absorpt_correction_T_min  0.914
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_description       plate
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.327
_exptl_crystal_size_mid          0.205
_exptl_crystal_size_min          0.101
_refine_diff_density_max         0.313
_refine_diff_density_min         -0.209
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         5425
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0468
_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)+(0.0627P)²+0.6098P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1182
_refine_ls_wR_factor_ref         0.1270
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4963
_reflns_number_total             5425
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs0c05050_si_004.cif
_cod_data_source_block           DR54AB
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4518474
_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   0.970
_shelx_estimated_absorpt_t_max   0.991
_shelxl_version_number           2013-4
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
O1 O 0.28101(15) 0.62672(12) 0.29595(11) 0.0348(4) Uani 1 1 d . . . . .
H1 H 0.312(3) 0.570(3) 0.305(2) 0.070(11) Uiso 1 1 d . . . . .
O2 O 0.11825(14) 0.54363(10) 0.30403(10) 0.0323(4) Uani 1 1 d . . . . .
O3 O -0.14347(14) 0.65162(11) 0.40030(9) 0.0295(4) Uani 1 1 d . . . . .
O4 O 0.03951(16) 0.67032(12) 0.43571(10) 0.0338(4) Uani 1 1 d . . . . .
N1 N 0.3434(3) 0.6122(2) 0.0394(2) 0.0674(9) Uani 1 1 d . . . . .
C1 C 0.10699(19) 0.71309(14) 0.27202(12) 0.0216(4) Uani 1 1 d . . . . .
C2 C 0.1204(2) 0.72461(14) 0.17799(13) 0.0262(5) Uani 1 1 d . . . . .
H2 H 0.2045 0.7281 0.1670 0.031 Uiso 1 1 calc R U . . .
C3 C 0.0692(2) 0.82138(16) 0.14973(15) 0.0333(6) Uani 1 1 d . . . . .
H3A H 0.0810 0.8282 0.0908 0.040 Uiso 1 1 calc R U . . .
H3B H -0.0144 0.8210 0.1599 0.040 Uiso 1 1 calc R U . . .
C4 C 0.1226(2) 0.90772(16) 0.19267(16) 0.0383(6) Uani 1 1 d . . . . .
H4A H 0.2044 0.9127 0.1776 0.046 Uiso 1 1 calc R U . . .
H4B H 0.0838 0.9680 0.1750 0.046 Uiso 1 1 calc R U . . .
C5 C 0.1127(2) 0.89803(15) 0.28342(16) 0.0362(6) Uani 1 1 d . . . . .
H5A H 0.0311 0.9009 0.2992 0.043 Uiso 1 1 calc R U . . .
H5B H 0.1530 0.9528 0.3098 0.043 Uiso 1 1 calc R U . . .
C6 C 0.1648(2) 0.80201(15) 0.31232(15) 0.0283(5) Uani 1 1 d . . . . .
H6A H 0.1563 0.7971 0.3717 0.034 Uiso 1 1 calc R U . . .
H6B H 0.2476 0.8014 0.2998 0.034 Uiso 1 1 calc R U . . .
C7 C 0.17056(18) 0.62064(14) 0.29410(12) 0.0208(4) Uani 1 1 d . . . . .
C8 C -0.01872(19) 0.70137(15) 0.29765(13) 0.0231(4) Uani 1 1 d . . . . .
H8A H -0.0594 0.7633 0.2876 0.028 Uiso 1 1 calc R U . . .
H8B H -0.0548 0.6511 0.2633 0.028 Uiso 1 1 calc R U . . .
C9 C -0.03418(19) 0.67350(14) 0.38536(12) 0.0221(4) Uani 1 1 d . . . . .
C10 C -0.1683(3) 0.6261(2) 0.48379(16) 0.0447(7) Uani 1 1 d . . . . .
H10A H -0.1230 0.5692 0.4993 0.067 Uiso 1 1 calc R U . . .
H10B H -0.2500 0.6112 0.4892 0.067 Uiso 1 1 calc R U . . .
H10C H -0.1487 0.6807 0.5191 0.067 Uiso 1 1 calc R U . . .
C11 C 0.0742(2) 0.63920(16) 0.12883(14) 0.0310(5) Uani 1 1 d . . . . .
H11A H -0.0102 0.6443 0.1258 0.037 Uiso 1 1 calc R U . . .
H11B H 0.0930 0.5781 0.1575 0.037 Uiso 1 1 calc R U . . .
C12 C 0.1223(3) 0.63377(18) 0.04252(15) 0.0384(6) Uani 1 1 d . . . . .
H12A H 0.0861 0.5787 0.0137 0.046 Uiso 1 1 calc R U . . .
H12B H 0.1023 0.6941 0.0132 0.046 Uiso 1 1 calc R U . . .
C13 C 0.2470(3) 0.62121(18) 0.04157(17) 0.0414(6) Uani 1 1 d . . . . .
O5 O 0.61943(14) 0.96008(10) 0.18337(10) 0.0288(4) Uani 1 1 d . . . . .
O6 O 0.78192(14) 0.87685(12) 0.18691(11) 0.0336(4) Uani 1 1 d . . . . .
H6 H 0.812(4) 0.937(3) 0.186(3) 0.094(14) Uiso 1 1 d . . . . .
O7 O 0.54416(14) 0.84358(12) 0.04183(10) 0.0302(4) Uani 1 1 d . . . . .
O8 O 0.35912(14) 0.85209(12) 0.07527(10) 0.0320(4) Uani 1 1 d . . . . .
N2 N 0.8380(3) 0.89070(18) 0.4321(2) 0.0610(8) Uani 1 1 d . . . . .
C14 C 0.60894(19) 0.78767(14) 0.20355(12) 0.0215(4) Uani 1 1 d . . . . .
C15 C 0.6197(2) 0.76899(14) 0.29687(12) 0.0249(4) Uani 1 1 d . . . . .
H15 H 0.7034 0.7675 0.3097 0.030 Uiso 1 1 calc R U . . .
C16 C 0.5717(2) 0.66897(17) 0.31900(15) 0.0360(6) Uani 1 1 d . . . . .
H16A H 0.5828 0.6577 0.3776 0.043 Uiso 1 1 calc R U . . .
H16B H 0.4884 0.6680 0.3079 0.043 Uiso 1 1 calc R U . . .
C17 C 0.6291(2) 0.58733(17) 0.27191(17) 0.0419(6) Uani 1 1 d . . . . .
H17A H 0.7107 0.5831 0.2878 0.050 Uiso 1 1 calc R U . . .
H17B H 0.5920 0.5249 0.2856 0.050 Uiso 1 1 calc R U . . .
C18 C 0.6208(2) 0.60424(16) 0.18177(17) 0.0379(6) Uani 1 1 d . . . . .
H18A H 0.5396 0.6009 0.1647 0.045 Uiso 1 1 calc R U . . .
H18B H 0.6633 0.5526 0.1530 0.045 Uiso 1 1 calc R U . . .
C19 C 0.6699(2) 0.70275(15) 0.15915(14) 0.0281(5) Uani 1 1 d . . . . .
H19A H 0.6622 0.7122 0.1001 0.034 Uiso 1 1 calc R U . . .
H19B H 0.7525 0.7040 0.1727 0.034 Uiso 1 1 calc R U . . .
C20 C 0.67178(18) 0.88223(14) 0.18868(12) 0.0208(4) Uani 1 1 d . . . . .
C21 C 0.48350(18) 0.79957(15) 0.17708(13) 0.0233(4) Uani 1 1 d . . . . .
H21A H 0.4439 0.7365 0.1834 0.028 Uiso 1 1 calc R U . . .
H21B H 0.4458 0.8467 0.2135 0.028 Uiso 1 1 calc R U . . .
C22 C 0.4690(2) 0.83369(14) 0.09096(13) 0.0225(4) Uani 1 1 d . . . . .
C23 C 0.3339(2) 0.8796(2) -0.00781(16) 0.0448(7) Uani 1 1 d . . . . .
H23A H 0.3764 0.9387 -0.0215 0.067 Uiso 1 1 calc R U . . .
H23B H 0.2516 0.8917 -0.0136 0.067 Uiso 1 1 calc R U . . .
H23C H 0.3568 0.8270 -0.0442 0.067 Uiso 1 1 calc R U . . .
C24 C 0.5669(2) 0.84920(18) 0.34932(14) 0.0332(5) Uani 1 1 d . . . . .
H24A H 0.4835 0.8379 0.3539 0.040 Uiso 1 1 calc R U . . .
H24B H 0.5782 0.9126 0.3223 0.040 Uiso 1 1 calc R U . . .
C25 C 0.6193(3) 0.85363(19) 0.43461(15) 0.0386(6) Uani 1 1 d . . . . .
H25A H 0.5793 0.9043 0.4663 0.046 Uiso 1 1 calc R U . . .
H25B H 0.6068 0.7907 0.4620 0.046 Uiso 1 1 calc R U . . .
C26 C 0.7420(3) 0.87500(18) 0.43355(16) 0.0422(7) 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
C7 O1 H1 111(2) . . ?
C9 O3 C10 115.03(18) . . ?
C7 C1 C8 108.18(17) . . ?
C7 C1 C6 110.35(18) . . ?
C8 C1 C6 112.31(17) . . ?
C7 C1 C2 105.85(16) . . ?
C8 C1 C2 112.39(17) . . ?
C6 C1 C2 107.58(17) . . ?
C11 C2 C3 111.71(19) . . ?
C11 C2 C1 114.41(17) . . ?
C3 C2 C1 110.47(17) . . ?
C11 C2 H2 106.6 . . ?
C3 C2 H2 106.6 . . ?
C1 C2 H2 106.6 . . ?
C4 C3 C2 112.2(2) . . ?
C4 C3 H3A 109.2 . . ?
C2 C3 H3A 109.2 . . ?
C4 C3 H3B 109.2 . . ?
C2 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
C5 C4 C3 111.31(19) . . ?
C5 C4 H4A 109.4 . . ?
C3 C4 H4A 109.4 . . ?
C5 C4 H4B 109.4 . . ?
C3 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
C4 C5 C6 110.81(18) . . ?
C4 C5 H5A 109.5 . . ?
C6 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C6 C5 H5B 109.5 . . ?
H5A C5 H5B 108.1 . . ?
C5 C6 C1 112.1(2) . . ?
C5 C6 H6A 109.2 . . ?
C1 C6 H6A 109.2 . . ?
C5 C6 H6B 109.2 . . ?
C1 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
O2 C7 O1 123.09(19) . . ?
O2 C7 C1 120.73(19) . . ?
O1 C7 C1 116.01(18) . . ?
C9 C8 C1 114.03(17) . . ?
C9 C8 H8A 108.7 . . ?
C1 C8 H8A 108.7 . . ?
C9 C8 H8B 108.7 . . ?
C1 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
O4 C9 O3 123.3(2) . . ?
O4 C9 C8 126.2(2) . . ?
O3 C9 C8 110.56(18) . . ?
O3 C10 H10A 109.5 . . ?
O3 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
O3 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C2 C11 C12 113.8(2) . . ?
C2 C11 H11A 108.8 . . ?
C12 C11 H11A 108.8 . . ?
C2 C11 H11B 108.8 . . ?
C12 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
C13 C12 C11 112.3(2) . . ?
C13 C12 H12A 109.1 . . ?
C11 C12 H12A 109.1 . . ?
C13 C12 H12B 109.1 . . ?
C11 C12 H12B 109.1 . . ?
H12A C12 H12B 107.9 . . ?
N1 C13 C12 178.7(3) . . ?
C20 O6 H6 110(3) . . ?
C22 O8 C23 115.23(18) . . ?
C20 C14 C21 108.87(16) . . ?
C20 C14 C19 110.37(17) . . ?
C21 C14 C19 112.48(17) . . ?
C20 C14 C15 105.23(16) . . ?
C21 C14 C15 111.86(17) . . ?
C19 C14 C15 107.78(16) . . ?
C16 C15 C24 111.38(19) . . ?
C16 C15 C14 110.72(17) . . ?
C24 C15 C14 113.98(17) . . ?
C16 C15 H15 106.8 . . ?
C24 C15 H15 106.8 . . ?
C14 C15 H15 106.8 . . ?
C17 C16 C15 112.3(2) . . ?
C17 C16 H16A 109.1 . . ?
C15 C16 H16A 109.1 . . ?
C17 C16 H16B 109.1 . . ?
C15 C16 H16B 109.1 . . ?
H16A C16 H16B 107.9 . . ?
C18 C17 C16 111.29(19) . . ?
C18 C17 H17A 109.4 . . ?
C16 C17 H17A 109.4 . . ?
C18 C17 H17B 109.4 . . ?
C16 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
C17 C18 C19 110.9(2) . . ?
C17 C18 H18A 109.5 . . ?
C19 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C19 C18 H18B 109.5 . . ?
H18A C18 H18B 108.0 . . ?
C18 C19 C14 112.5(2) . . ?
C18 C19 H19A 109.1 . . ?
C14 C19 H19A 109.1 . . ?
C18 C19 H19B 109.1 . . ?
C14 C19 H19B 109.1 . . ?
H19A C19 H19B 107.8 . . ?
O5 C20 O6 122.75(19) . . ?
O5 C20 C14 121.16(19) . . ?
O6 C20 C14 115.96(18) . . ?
C22 C21 C14 114.04(17) . . ?
C22 C21 H21A 108.7 . . ?
C14 C21 H21A 108.7 . . ?
C22 C21 H21B 108.7 . . ?
C14 C21 H21B 108.7 . . ?
H21A C21 H21B 107.6 . . ?
O7 C22 O8 123.3(2) . . ?
O7 C22 C21 126.2(2) . . ?
O8 C22 C21 110.44(19) . . ?
O8 C23 H23A 109.5 . . ?
O8 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O8 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C15 C24 C25 112.8(2) . . ?
C15 C24 H24A 109.0 . . ?
C25 C24 H24A 109.0 . . ?
C15 C24 H24B 109.0 . . ?
C25 C24 H24B 109.0 . . ?
H24A C24 H24B 107.8 . . ?
C26 C25 C24 112.6(2) . . ?
C26 C25 H25A 109.1 . . ?
C24 C25 H25A 109.1 . . ?
C26 C25 H25B 109.1 . . ?
C24 C25 H25B 109.1 . . ?
H25A C25 H25B 107.8 . . ?
N2 C26 C25 179.1(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
O1 C7 1.293(3) . ?
O1 H1 0.88(4) . ?
O2 C7 1.236(3) . ?
O3 C9 1.335(3) . ?
O3 C10 1.456(3) . ?
O4 C9 1.198(3) . ?
N1 C13 1.133(4) . ?
C1 C7 1.519(3) . ?
C1 C8 1.537(3) . ?
C1 C6 1.549(3) . ?
C1 C2 1.572(3) . ?
C2 C11 1.529(3) . ?
C2 C3 1.534(3) . ?
C2 H2 1.0000 . ?
C3 C4 1.519(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.513(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.532(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C8 C9 1.513(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.538(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.467(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
O5 C20 1.238(2) . ?
O6 C20 1.289(3) . ?
O6 H6 0.90(4) . ?
O7 C22 1.206(3) . ?
O8 C22 1.333(3) . ?
O8 C23 1.456(3) . ?
N2 C26 1.142(4) . ?
C14 C20 1.516(3) . ?
C14 C21 1.537(3) . ?
C14 C19 1.555(3) . ?
C14 C15 1.571(3) . ?
C15 C16 1.533(3) . ?
C15 C24 1.536(3) . ?
C15 H15 1.0000 . ?
C16 C17 1.525(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.513(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.521(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C21 C22 1.510(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.538(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.464(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 O5 0.88(4) 1.72(4) 2.596(2) 176(4) 2_645
O6 H6 O2 0.90(4) 1.68(4) 2.581(2) 171(4) 2_655
