#------------------------------------------------------------------------------
#$Date: 2019-11-24 01:52:20 +0200 (Sun, 24 Nov 2019) $
#$Revision: 236110 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/74/4037414.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_4037414
loop_
_publ_author_name
'Pušavec Kirar, Eva'
'Grošelj, Uroš'
'Golobič, Amalija'
'Požgan, Franc'
'Pusch, Stefan'
'Weber, Carina'
'Andernach, Lars'
'Štefane, Bogdan'
'Opatz, Till'
'Svete, Jurij'
_publ_section_title
;
 Absolute Configuration Determination of
 2,3-Dihydro-1H,5H-pyrazolo[1,2-a]pyrazoles Using Chiroptical Methods at
 Different Wavelengths.
;
_journal_issue                   23
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              11802
_journal_page_last               11812
_journal_paper_doi               10.1021/acs.joc.6b02270
_journal_volume                  81
_journal_year                    2016
_chemical_absolute_configuration rmad
_chemical_formula_sum            'C31 H37 N5 O8'
_chemical_formula_weight         607.66
_space_group_IT_number           18
_space_group_name_Hall           'P 2 2ab'
_space_group_name_H-M_alt        'P 21 21 2'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.3091(10)
_cell_length_b                   23.6454(8)
_cell_length_c                   5.23750(10)
_cell_measurement_reflns_used    6413
_cell_measurement_temperature    293(1)
_cell_measurement_theta_max      74.1640
_cell_measurement_theta_min      3.5720
_cell_volume                     3505.88(18)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'ORTEPIII (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(1)
_diffrn_detector_area_resol_mean 10.4933
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_sigmaI/netI    0.0444
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            27026
_diffrn_reflns_theta_full        75.10
_diffrn_reflns_theta_max         75.10
_diffrn_reflns_theta_min         3.12
_exptl_absorpt_coefficient_mu    0.697
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       stick
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.059
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.132
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(4)
_refine_ls_extinction_coef       0.0084(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     404
_refine_ls_number_reflns         7152
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.1005
_refine_ls_R_factor_gt           0.0767
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1473P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2080
_refine_ls_wR_factor_ref         0.2311
_reflns_number_gt                5127
_reflns_number_total             7152
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            jo6b02270_si_001.cif
_cod_data_source_block           3f-
_cod_original_sg_symbol_H-M      P21212
_cod_database_code               4037414
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -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
C1 C 0.21375(13) 0.48790(14) 0.4173(6) 0.0469(7) Uani 1 1 d .
H7 H 0.2318 0.4885 0.5768 0.056 Uiso 1 1 calc R
C2 C 0.24848(13) 0.48308(15) 0.1913(7) 0.0491(8) Uani 1 1 d .
H5 H 0.2310 0.4711 0.0391 0.059 Uiso 1 1 calc R
C3 C 0.26540(15) 0.54369(17) 0.1534(8) 0.0572(9) Uani 1 1 d .
C4 C 0.23502(13) 0.62878(15) 0.3847(7) 0.0496(8) Uani 1 1 d .
H2 H 0.2560 0.6572 0.3379 0.059 Uiso 1 1 calc R
C5 C 0.20389(12) 0.63270(14) 0.5743(6) 0.0446(7) Uani 1 1 d .
C6 C 0.17670(12) 0.57767(14) 0.5973(7) 0.0451(7) Uani 1 1 d .
H3 H 0.1857 0.5582 0.7551 0.054 Uiso 1 1 calc R
C7 C 0.12356(12) 0.58429(15) 0.5866(7) 0.0476(8) Uani 1 1 d .
C8 C 0.09473(16) 0.5598(2) 0.7702(10) 0.0726(12) Uani 1 1 d .
H10 H 0.1083 0.5393 0.9029 0.087 Uiso 1 1 calc R
C9 C 0.04576(17) 0.5656(2) 0.7584(12) 0.0808(15) Uani 1 1 d .
H11 H 0.0266 0.5486 0.8802 0.097 Uiso 1 1 calc R
C10 C 0.02655(15) 0.5965(2) 0.5659(11) 0.0704(12) Uani 1 1 d .
C11 C 0.05316(17) 0.6223(2) 0.3866(10) 0.0744(12) Uani 1 1 d .
H13 H 0.0391 0.6439 0.2591 0.089 Uiso 1 1 calc R
C12 C 0.10245(15) 0.6160(2) 0.3961(8) 0.0652(11) Uani 1 1 d .
H14 H 0.1211 0.6333 0.2727 0.078 Uiso 1 1 calc R
C13 C 0.19584(11) 0.67927(14) 0.7540(6) 0.0432(7) Uani 1 1 d .
C14 C 0.21811(12) 0.73743(14) 0.7114(6) 0.0441(7) Uani 1 1 d .
H30 H 0.2128 0.7596 0.8668 0.053 Uiso 1 1 calc R
C15 C 0.19310(15) 0.76780(17) 0.4949(7) 0.0561(9) Uani 1 1 d .
H39A H 0.2043 0.8060 0.4845 0.084 Uiso 1 1 calc R
H39B H 0.1597 0.7679 0.5262 0.084 Uiso 1 1 calc R
H39C H 0.1994 0.7487 0.3369 0.084 Uiso 1 1 calc R
C16 C 0.29885(13) 0.73142(15) 0.8657(7) 0.0484(7) Uani 1 1 d .
C17 C 0.38362(14) 0.7259(2) 0.9639(7) 0.0581(10) Uani 1 1 d .
C18 C 0.37943(19) 0.6719(2) 1.1265(11) 0.0779(13) Uani 1 1 d .
H37A H 0.3571 0.6780 1.2614 0.117 Uiso 1 1 calc R
H37B H 0.4097 0.6629 1.1984 0.117 Uiso 1 1 calc R
H37C H 0.3689 0.6412 1.0209 0.117 Uiso 1 1 calc R
C19 C 0.42560(17) 0.7224(4) 0.7850(10) 0.103(2) Uani 1 1 d .
H36A H 0.4223 0.6898 0.6771 0.155 Uiso 1 1 calc R
H36B H 0.4541 0.7192 0.8830 0.155 Uiso 1 1 calc R
H36C H 0.4269 0.7558 0.6814 0.155 Uiso 1 1 calc R
C20 C 0.38612(19) 0.7785(2) 1.1240(10) 0.0766(13) Uani 1 1 d .
H35A H 0.3861 0.8111 1.0150 0.115 Uiso 1 1 calc R
H35B H 0.4146 0.7780 1.2237 0.115 Uiso 1 1 calc R
H35C H 0.3593 0.7799 1.2357 0.115 Uiso 1 1 calc R
C21 C 0.17510(15) 0.44291(16) 0.4382(8) 0.0568(9) Uani 1 1 d .
H42 H 0.1562 0.4527 0.5885 0.068 Uiso 1 1 calc R
C22 C 0.1419(2) 0.4410(3) 0.2180(11) 0.0833(14) Uani 1 1 d .
H44A H 0.1273 0.4773 0.1973 0.125 Uiso 1 1 calc R
H44B H 0.1181 0.4130 0.2490 0.125 Uiso 1 1 calc R
H44C H 0.1590 0.4315 0.0657 0.125 Uiso 1 1 calc R
C23 C 0.1958(2) 0.38481(19) 0.4889(13) 0.0905(17) Uani 1 1 d .
H43A H 0.2184 0.3758 0.3584 0.136 Uiso 1 1 calc R
H43B H 0.1710 0.3571 0.4879 0.136 Uiso 1 1 calc R
H43C H 0.2111 0.3847 0.6524 0.136 Uiso 1 1 calc R
C24 C 0.31101(14) 0.42301(17) 0.0344(7) 0.0533(8) Uani 1 1 d .
C25 C 0.37932(17) 0.3707(2) -0.0726(9) 0.0713(12) Uani 1 1 d .
H21A H 0.3962 0.4008 -0.1589 0.086 Uiso 1 1 calc R
H21B H 0.3616 0.3492 -0.1981 0.086 Uiso 1 1 calc R
C26 C 0.41282(14) 0.33322(19) 0.0686(9) 0.0602(10) Uani 1 1 d .
C27 C 0.4441(2) 0.3552(2) 0.2481(13) 0.0938(19) Uani 1 1 d .
H28 H 0.4445 0.3939 0.2790 0.113 Uiso 1 1 calc R
C28 C 0.4743(2) 0.3205(3) 0.3802(15) 0.105(2) Uani 1 1 d .
H27 H 0.4960 0.3361 0.4933 0.126 Uiso 1 1 calc R
C29 C 0.47284(19) 0.2630(3) 0.3467(12) 0.0868(15) Uani 1 1 d .
H26 H 0.4925 0.2395 0.4412 0.104 Uiso 1 1 calc R
C30 C 0.4419(2) 0.2405(2) 0.1720(11) 0.0877(15) Uani 1 1 d .
H25 H 0.4411 0.2016 0.1465 0.105 Uiso 1 1 calc R
C31 C 0.41227(18) 0.2748(2) 0.0348(10) 0.0725(12) Uani 1 1 d .
H24 H 0.3915 0.2589 -0.0824 0.087 Uiso 1 1 calc R
N1 N 0.19336(10) 0.54479(12) 0.3730(5) 0.0446(6) Uani 1 1 d .
N2 N 0.23177(11) 0.57728(13) 0.2686(6) 0.0517(7) Uani 1 1 d .
N3 N -0.02509(16) 0.6047(2) 0.5555(14) 0.0972(16) Uani 1 1 d .
N4 N 0.26881(11) 0.73532(14) 0.6697(5) 0.0494(7) Uani 1 1 d .
H31 H 0.2797 0.7366 0.5164 0.059 Uiso 1 1 calc R
N5 N 0.28662(12) 0.44447(15) 0.2338(6) 0.0581(8) Uani 1 1 d .
H18 H 0.2940 0.4349 0.3870 0.070 Uiso 1 1 calc R
O1 O 0.30075(14) 0.55992(15) 0.0523(9) 0.0947(13) Uani 1 1 d .
O2 O -0.04867(16) 0.5802(3) 0.7230(16) 0.148(2) Uani 1 1 d .
O3 O -0.04123(16) 0.6371(3) 0.4021(14) 0.137(2) Uani 1 1 d .
O4 O 0.16918(10) 0.67240(12) 0.9331(5) 0.0558(6) Uani 1 1 d .
O5 O 0.28639(9) 0.72995(13) 1.0899(5) 0.0571(7) Uani 1 1 d .
O6 O 0.34357(9) 0.73016(15) 0.7832(5) 0.0629(7) Uani 1 1 d .
O7 O 0.30100(11) 0.42847(14) -0.1871(5) 0.0691(8) Uani 1 1 d .
O8 O 0.34822(11) 0.39336(14) 0.1211(6) 0.0692(8) 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
N1 C1 C21 111.3(3)
N1 C1 C2 101.3(3)
C21 C1 C2 117.4(3)
N5 C2 C3 112.5(3)
N5 C2 C1 114.1(3)
C3 C2 C1 103.4(3)
O1 C3 N2 125.9(4)
O1 C3 C2 128.5(4)
N2 C3 C2 105.5(3)
C5 C4 N2 110.5(3)
C4 C5 C13 129.3(3)
C4 C5 C6 109.6(3)
C13 C5 C6 121.0(3)
N1 C6 C7 109.9(3)
N1 C6 C5 103.0(3)
C7 C6 C5 114.4(3)
C12 C7 C8 118.1(4)
C12 C7 C6 120.8(3)
C8 C7 C6 121.1(3)
C7 C8 C9 120.9(5)
C10 C9 C8 118.9(5)
C11 C10 C9 122.4(4)
C11 C10 N3 117.9(5)
C9 C10 N3 119.6(5)
C10 C11 C12 118.8(4)
C7 C12 C11 120.8(4)
O4 C13 C5 119.5(3)
O4 C13 C14 119.3(3)
C5 C13 C14 121.2(3)
N4 C14 C15 111.4(3)
N4 C14 C13 113.5(3)
C15 C14 C13 110.0(3)
O5 C16 N4 123.7(3)
O5 C16 O6 125.5(3)
N4 C16 O6 110.8(3)
O6 C17 C20 109.7(4)
O6 C17 C19 102.1(3)
C20 C17 C19 110.8(5)
O6 C17 C18 110.5(4)
C20 C17 C18 112.4(4)
C19 C17 C18 110.9(5)
C22 C21 C23 110.6(4)
C22 C21 C1 114.6(3)
C23 C21 C1 111.5(4)
O7 C24 O8 124.5(4)
O7 C24 N5 125.8(4)
O8 C24 N5 109.6(3)
O8 C25 C26 105.0(4)
C27 C26 C31 117.6(4)
C27 C26 C25 121.2(4)
C31 C26 C25 121.2(4)
C28 C27 C26 121.0(5)
C29 C28 C27 120.6(6)
C30 C29 C28 119.3(5)
C29 C30 C31 120.6(5)
C30 C31 C26 120.9(5)
N2 N1 C1 104.5(3)
N2 N1 C6 105.1(3)
C1 N1 C6 118.4(3)
C4 N2 C3 131.5(3)
C4 N2 N1 111.0(3)
C3 N2 N1 112.4(3)
O3 N3 O2 124.3(5)
O3 N3 C10 119.1(5)
O2 N3 C10 116.4(6)
C16 N4 C14 121.1(3)
C24 N5 C2 120.3(3)
C16 O6 C17 121.3(3)
C24 O8 C25 115.7(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1 N1 1.482(4)
C1 C21 1.530(5)
C1 C2 1.543(5)
C2 N5 1.431(5)
C2 C3 1.524(6)
C3 O1 1.195(5)
C3 N2 1.379(5)
C4 C5 1.331(5)
C4 N2 1.364(5)
C5 C13 1.466(5)
C5 C6 1.516(5)
C6 N1 1.486(4)
C6 C7 1.514(5)
C7 C12 1.383(6)
C7 C8 1.387(6)
C8 C9 1.394(7)
C9 C10 1.359(8)
C10 C11 1.349(7)
C10 N3 1.476(6)
C11 C12 1.404(6)
C13 O4 1.215(4)
C13 C14 1.529(5)
C14 N4 1.453(4)
C14 C15 1.517(5)
C16 O5 1.226(4)
C16 N4 1.336(5)
C16 O6 1.338(4)
C17 O6 1.480(5)
C17 C20 1.500(7)
C17 C19 1.516(6)
C17 C18 1.539(7)
C21 C22 1.488(7)
C21 C23 1.517(6)
C24 O7 1.201(5)
C24 O8 1.344(5)
C24 N5 1.351(5)
C25 O8 1.446(5)
C25 C26 1.494(6)
C26 C27 1.392(7)
C26 C31 1.392(7)
C27 C28 1.372(8)
C28 C29 1.372(9)
C29 C30 1.373(8)
C30 C31 1.372(7)
N1 N2 1.439(4)
N3 O3 1.200(8)
N3 O2 1.245(8)
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
N1 C1 C2 N5 155.9(3)
C21 C1 C2 N5 -82.7(4)
N1 C1 C2 C3 33.4(4)
C21 C1 C2 C3 154.8(3)
N5 C2 C3 O1 34.4(7)
C1 C2 C3 O1 158.0(5)
N5 C2 C3 N2 -143.7(3)
C1 C2 C3 N2 -20.2(4)
N2 C4 C5 C13 178.1(3)
N2 C4 C5 C6 1.4(4)
C4 C5 C6 N1 -6.3(4)
C13 C5 C6 N1 176.6(3)
C4 C5 C6 C7 -125.6(3)
C13 C5 C6 C7 57.4(4)
N1 C6 C7 C12 -66.3(4)
C5 C6 C7 C12 49.0(5)
N1 C6 C7 C8 115.0(4)
C5 C6 C7 C8 -129.7(4)
C12 C7 C8 C9 1.9(7)
C6 C7 C8 C9 -179.4(4)
C7 C8 C9 C10 -1.1(8)
C8 C9 C10 C11 -0.6(8)
C8 C9 C10 N3 -177.9(5)
C9 C10 C11 C12 1.4(8)
N3 C10 C11 C12 178.8(5)
C8 C7 C12 C11 -1.1(7)
C6 C7 C12 C11 -179.7(4)
C10 C11 C12 C7 -0.6(8)
C4 C5 C13 O4 -171.8(4)
C6 C5 C13 O4 4.6(5)
C4 C5 C13 C14 11.9(6)
C6 C5 C13 C14 -171.7(3)
O4 C13 C14 N4 131.5(3)
C5 C13 C14 N4 -52.1(4)
O4 C13 C14 C15 -102.9(4)
C5 C13 C14 C15 73.4(4)
N1 C1 C21 C22 54.5(5)
C2 C1 C21 C22 -61.4(5)
N1 C1 C21 C23 -178.9(4)
C2 C1 C21 C23 65.2(5)
O8 C25 C26 C27 -64.3(6)
O8 C25 C26 C31 112.5(5)
C31 C26 C27 C28 2.1(10)
C25 C26 C27 C28 179.0(6)
C26 C27 C28 C29 -3.1(12)
C27 C28 C29 C30 2.5(11)
C28 C29 C30 C31 -1.0(10)
C29 C30 C31 C26 0.2(9)
C27 C26 C31 C30 -0.7(8)
C25 C26 C31 C30 -177.6(5)
C21 C1 N1 N2 -160.1(3)
C2 C1 N1 N2 -34.6(3)
C21 C1 N1 C6 83.5(4)
C2 C1 N1 C6 -151.0(3)
C7 C6 N1 N2 130.8(3)
C5 C6 N1 N2 8.5(3)
C7 C6 N1 C1 -113.1(3)
C5 C6 N1 C1 124.6(3)
C5 C4 N2 C3 -147.5(4)
C5 C4 N2 N1 4.5(4)
O1 C3 N2 C4 -28.2(8)
C2 C3 N2 C4 150.0(4)
O1 C3 N2 N1 -179.9(5)
C2 C3 N2 N1 -1.7(4)
C1 N1 N2 C4 -133.7(3)
C6 N1 N2 C4 -8.4(4)
C1 N1 N2 C3 24.0(4)
C6 N1 N2 C3 149.3(3)
C11 C10 N3 O3 -5.7(8)
C9 C10 N3 O3 171.8(6)
C11 C10 N3 O2 179.8(6)
C9 C10 N3 O2 -2.8(8)
O5 C16 N4 C14 -0.8(6)
O6 C16 N4 C14 -179.9(3)
C15 C14 N4 C16 153.8(4)
C13 C14 N4 C16 -81.4(4)
O7 C24 N5 C2 -8.2(7)
O8 C24 N5 C2 172.9(4)
C3 C2 N5 C24 -82.7(5)
C1 C2 N5 C24 160.0(4)
O5 C16 O6 C17 0.9(6)
N4 C16 O6 C17 -180.0(4)
C20 C17 O6 C16 -65.8(5)
C19 C17 O6 C16 176.7(5)
C18 C17 O6 C16 58.7(5)
O7 C24 O8 C25 4.7(7)
N5 C24 O8 C25 -176.4(4)
C26 C25 O8 C24 -171.9(4)
