#------------------------------------------------------------------------------
#$Date: 2025-08-22 12:33:34 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301861 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/74/7157475.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_7157475
loop_
_publ_author_name
'Zhulanov, Vladimir E.'
'Vigovskaya, Valeria A.'
'Dmitriev, Maksim V.'
'Silaichev, Pavel S.'
'Maslivets, Andrey N.'
'Rubin, Michael'
_publ_section_title
;
 Dipyrazolodioxadiazocines as shelf-stable "ready-to-use"
 precursors for an in situ generation of enolate-iminium 1,4-dipoles: a
 straightforward atom-economical approach to
 pyrazolo[5,1-d][1,3,5]dioxazines.
;
_journal_issue                   17
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              3382
_journal_page_last               3391
_journal_paper_doi               10.1039/d0ob00451k
_journal_volume                  18
_journal_year                    2020
_chemical_compound_source        none
_chemical_formula_moiety         '2(C32 H30 N2 O5), C2 H6 O'
_chemical_formula_sum            'C66 H66 N4 O11'
_chemical_formula_weight         1091.23
_chemical_melting_point          '143 -- 145 \%C (decomposition, acetone)'
_chemical_name_common            none
_chemical_name_systematic
'Methyl 8'-(4-methylbenzoyl)-4',4'-diphenyl-4'H-spiro[cyclohexane-1,2'-pyrazolo[5,1-d][1,3,5]dioxazine]-7'-carboxylate'
_chemical_properties_physical    Moisture-sensitive,Heat-sensitive
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc24lbdh
_audit_creation_method           SHELXL-97
_audit_update_record
;
2020-02-13 deposited with the CCDC.	2020-04-20 downloaded from the CCDC.
;
_cell_angle_alpha                94.886(9)
_cell_angle_beta                 92.570(10)
_cell_angle_gamma                115.038(13)
_cell_formula_units_Z            2
_cell_length_a                   9.2689(14)
_cell_length_b                   9.7820(12)
_cell_length_c                   35.199(3)
_cell_measurement_reflns_used    4873
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      24.5490
_cell_measurement_theta_min      2.4210
_cell_volume                     2869.4(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.840
_diffrn_measurement_device_type  'New Xcalibur, Ruby'
_diffrn_measurement_method       'ω scan'
_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  0.0615
_diffrn_reflns_av_sigmaI/netI    0.0780
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            28351
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.53
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61769
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1156
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.536
_refine_diff_density_min         -0.460
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       0.0100(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     744
_refine_ls_number_reflns         13469
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1265
_refine_ls_R_factor_gt           0.0759
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0986P)²+0.5034P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1856
_refine_ls_wR_factor_ref         0.2195
_reflns_number_gt                7998
_reflns_number_total             13469
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            d0ob00451k2.cif
_cod_data_source_block           psu-876(vzh-134)-1
_cod_depositor_comments
'Adding full bibliography for 7157474--7157475.cif.'
_cod_original_cell_volume        2869.5(6)
_cod_database_code               7157475
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 -0.0136(5) -0.2852(4) 0.14978(13) 0.0752(15) Uani 0.801(7) 1 d P A 1
H1A H -0.0634 -0.3756 0.1320 0.113 Uiso 0.801(7) 1 calc PR A 1
H1B H -0.0872 -0.2841 0.1680 0.113 Uiso 0.801(7) 1 calc PR A 1
H1C H 0.0802 -0.2836 0.1629 0.113 Uiso 0.801(7) 1 calc PR A 1
C1B C 0.051(3) -0.180(2) 0.1911(5) 0.101(9) Uani 0.199(7) 1 d P A 2
H1B1 H 0.0579 -0.1883 0.2180 0.152 Uiso 0.199(7) 1 calc PR A 2
H1B2 H 0.1121 -0.2253 0.1784 0.152 Uiso 0.199(7) 1 calc PR A 2
H1B3 H -0.0586 -0.2305 0.1808 0.152 Uiso 0.199(7) 1 calc PR A 2
C2S C 0.8213(15) 0.9512(8) 0.2512(3) 0.409(13) Uani 1 1 d D . .
H2S1 H 0.8691 0.9232 0.2298 0.490 Uiso 1 1 calc R . .
H2S2 H 0.7460 0.8588 0.2603 0.490 Uiso 1 1 calc R . .
O1S O 0.7416(8) 1.0364(9) 0.2397(3) 0.366(6) Uani 1 1 d D . .
H1S H 0.7740 1.0701 0.2196 0.549 Uiso 1 1 calc R . .
C1S C 0.9501(9) 1.0455(10) 0.2831(3) 0.303(7) Uani 1 1 d D . .
H1S1 H 1.0107 0.9908 0.2898 0.455 Uiso 1 1 calc R . .
H1S2 H 0.9012 1.0655 0.3050 0.455 Uiso 1 1 calc R . .
H1S3 H 1.0199 1.1399 0.2745 0.455 Uiso 1 1 calc R . .
O4A O 0.2637(2) 0.62570(17) 0.39950(5) 0.0429(4) Uani 1 1 d . . .
O5A O 0.1238(2) 0.51851(17) 0.45096(4) 0.0415(4) Uani 1 1 d . . .
N1A N 0.2672(3) 0.2688(2) 0.40136(6) 0.0441(5) Uani 1 1 d . . .
N2A N 0.2229(2) 0.3816(2) 0.41267(5) 0.0394(5) Uani 1 1 d . . .
O1A O 0.5798(2) 0.3043(2) 0.34839(5) 0.0554(5) Uani 1 1 d . . .
C13A C 0.2892(3) 0.5024(2) 0.39278(6) 0.0366(5) Uani 1 1 d . . .
C4A C 0.3797(3) 0.4696(3) 0.36626(7) 0.0408(6) Uani 1 1 d . . .
C14A C 0.1191(3) 0.3712(2) 0.44383(6) 0.0382(5) Uani 1 1 d . . .
C15A C 0.1217(3) 0.6006(3) 0.41970(7) 0.0404(5) Uani 1 1 d . . .
C6A C 0.4857(3) 0.4982(3) 0.30051(7) 0.0457(6) Uani 1 1 d . . .
C21A C 0.1934(3) 0.3427(3) 0.48031(6) 0.0388(5) Uani 1 1 d . . .
C3A C 0.3598(3) 0.3221(3) 0.37340(7) 0.0421(6) Uani 1 1 d . . .
C27A C -0.0518(3) 0.2499(3) 0.43312(7) 0.0420(6) Uani 1 1 d . . .
O3A O 0.5235(3) 0.7057(2) 0.34505(6) 0.0735(6) Uani 1 1 d . . .
O2A O 0.3515(3) 0.0905(2) 0.34487(6) 0.0766(7) Uani 1 1 d . . .
C20A C 0.1433(4) 0.7548(3) 0.43676(8) 0.0530(7) Uani 1 1 d . . .
H20A H 0.2429 0.8028 0.4530 0.064 Uiso 1 1 calc R . .
H20B H 0.0568 0.7436 0.4526 0.064 Uiso 1 1 calc R . .
C22A C 0.2954(3) 0.4631(3) 0.50650(7) 0.0464(6) Uani 1 1 d . . .
H22A H 0.3191 0.5623 0.5020 0.056 Uiso 1 1 calc R . .
C32A C -0.0933(4) 0.1335(3) 0.40372(8) 0.0546(7) Uani 1 1 d . . .
H32A H -0.0154 0.1256 0.3891 0.065 Uiso 1 1 calc R . .
C5A C 0.4682(3) 0.5682(3) 0.33785(7) 0.0468(6) Uani 1 1 d . . .
C23A C 0.3618(3) 0.4358(3) 0.53928(8) 0.0578(7) Uani 1 1 d . . .
H23A H 0.4276 0.5170 0.5571 0.069 Uiso 1 1 calc R . .
C7A C 0.3706(3) 0.3596(3) 0.28301(7) 0.0507(7) Uani 1 1 d . . .
H7A H 0.2775 0.3091 0.2947 0.061 Uiso 1 1 calc R . .
C2A C 0.4269(4) 0.2243(3) 0.35448(7) 0.0498(7) Uani 1 1 d . . .
C26A C 0.1634(3) 0.1968(3) 0.48723(8) 0.0538(7) Uani 1 1 d . . .
H26A H 0.0953 0.1150 0.4699 0.065 Uiso 1 1 calc R . .
C11A C 0.6221(3) 0.5724(4) 0.28190(8) 0.0596(8) Uani 1 1 d . . .
H11A H 0.6995 0.6667 0.2927 0.072 Uiso 1 1 calc R . .
C9A C 0.5305(4) 0.3675(4) 0.23075(8) 0.0700(9) Uani 1 1 d . . .
C19A C 0.1454(4) 0.8562(3) 0.40589(9) 0.0634(8) Uani 1 1 d . . .
H19A H 0.1523 0.9521 0.4179 0.076 Uiso 1 1 calc R . .
H19B H 0.2391 0.8774 0.3919 0.076 Uiso 1 1 calc R . .
C28A C -0.1685(3) 0.2574(3) 0.45488(9) 0.0575(7) Uani 1 1 d . . .
H28A H -0.1410 0.3337 0.4752 0.069 Uiso 1 1 calc R . .
C16A C -0.0244(3) 0.5237(3) 0.39109(8) 0.0535(7) Uani 1 1 d . . .
H16A H -0.1202 0.4979 0.4044 0.064 Uiso 1 1 calc R . .
H16B H -0.0266 0.4303 0.3787 0.064 Uiso 1 1 calc R . .
C24A C 0.3321(4) 0.2912(3) 0.54586(8) 0.0601(8) Uani 1 1 d . . .
H24A H 0.3782 0.2739 0.5679 0.072 Uiso 1 1 calc R . .
C25A C 0.2336(4) 0.1711(3) 0.51972(9) 0.0645(8) Uani 1 1 d . . .
H25A H 0.2141 0.0724 0.5239 0.077 Uiso 1 1 calc R . .
C18A C -0.0040(4) 0.7806(4) 0.37818(10) 0.0771(10) Uani 1 1 d . . .
H18A H -0.0970 0.7686 0.3916 0.093 Uiso 1 1 calc R . .
H18B H 0.0028 0.8446 0.3581 0.093 Uiso 1 1 calc R . .
C1A C 0.6484(4) 0.2236(4) 0.32437(9) 0.0693(9) Uani 1 1 d . . .
H1A1 H 0.6327 0.1307 0.3345 0.104 Uiso 1 1 calc R . .
H1A2 H 0.7607 0.2856 0.3239 0.104 Uiso 1 1 calc R . .
H1A3 H 0.5971 0.2010 0.2988 0.104 Uiso 1 1 calc R . .
C8A C 0.3922(4) 0.2957(4) 0.24852(8) 0.0617(8) Uani 1 1 d . . .
H8A H 0.3130 0.2035 0.2371 0.074 Uiso 1 1 calc R . .
C30A C -0.3676(4) 0.0377(4) 0.41723(11) 0.0744(10) Uani 1 1 d . . .
H30A H -0.4736 -0.0328 0.4117 0.089 Uiso 1 1 calc R . .
C29A C -0.3267(4) 0.1524(4) 0.44687(11) 0.0742(9) Uani 1 1 d . . .
H29A H -0.4050 0.1595 0.4615 0.089 Uiso 1 1 calc R . .
C17A C -0.0227(4) 0.6276(3) 0.36069(9) 0.0686(9) Uani 1 1 d . . .
H17A H 0.0647 0.6412 0.3450 0.082 Uiso 1 1 calc R . .
H17B H -0.1217 0.5794 0.3442 0.082 Uiso 1 1 calc R . .
C10A C 0.6432(4) 0.5074(4) 0.24764(9) 0.0743(10) Uani 1 1 d . . .
H10A H 0.7351 0.5586 0.2356 0.089 Uiso 1 1 calc R . .
C31A C -0.2529(4) 0.0275(3) 0.39602(10) 0.0703(10) Uani 1 1 d . . .
H31A H -0.2808 -0.0506 0.3762 0.084 Uiso 1 1 calc R . .
C12A C 0.5561(5) 0.2959(6) 0.19328(10) 0.1120(16) Uani 1 1 d . . .
H12A H 0.6359 0.3726 0.1807 0.168 Uiso 1 1 calc R . .
H12B H 0.4575 0.2507 0.1771 0.168 Uiso 1 1 calc R . .
H12C H 0.5911 0.2193 0.1983 0.168 Uiso 1 1 calc R . .
O5 O 0.28015(19) 0.49183(17) 0.11098(5) 0.0417(4) Uani 1 1 d . . .
O4 O 0.37964(19) 0.45653(17) 0.05278(4) 0.0402(4) Uani 1 1 d . . .
N2 N 0.2974(2) 0.2644(2) 0.09141(5) 0.0379(4) Uani 1 1 d . . .
N1 N 0.2439(2) 0.1179(2) 0.10006(6) 0.0417(5) Uani 1 1 d . . .
O3 O -0.0669(2) 0.1759(2) 0.17488(6) 0.0684(6) Uani 1 1 d . . .
C14 C 0.3887(3) 0.3176(2) 0.05834(6) 0.0362(5) Uani 1 1 d . . .
C4 C 0.1592(3) 0.2554(3) 0.14176(7) 0.0378(5) Uani 1 1 d . . .
C15 C 0.4015(3) 0.5646(3) 0.08473(7) 0.0412(6) Uani 1 1 d . . .
C13 C 0.2495(3) 0.3480(2) 0.11574(7) 0.0367(5) Uani 1 1 d . . .
C27 C 0.3040(3) 0.2081(3) 0.02252(7) 0.0405(6) Uani 1 1 d . . .
C21 C 0.5619(3) 0.3399(2) 0.06510(6) 0.0362(5) Uani 1 1 d . . .
C3 C 0.1610(3) 0.1146(3) 0.13007(7) 0.0399(5) Uani 1 1 d . . .
O1 O 0.0323(3) -0.1494(2) 0.12870(6) 0.0706(6) Uani 1 1 d . . .
C26 C 0.6131(3) 0.2763(3) 0.09367(7) 0.0438(6) Uani 1 1 d . . .
H26 H 0.5408 0.2174 0.1098 0.053 Uiso 1 1 calc R . .
C5 C 0.0639(3) 0.2797(3) 0.17198(7) 0.0431(6) Uani 1 1 d . . .
C6 C 0.1249(3) 0.4232(3) 0.19783(7) 0.0443(6) Uani 1 1 d . . .
C16 C 0.3615(4) 0.6841(3) 0.06942(8) 0.0562(7) Uani 1 1 d . . .
H16C H 0.2517 0.6374 0.0581 0.067 Uiso 1 1 calc R . .
H16D H 0.4301 0.7268 0.0494 0.067 Uiso 1 1 calc R . .
C24 C 0.8783(3) 0.3868(3) 0.07432(9) 0.0622(8) Uani 1 1 d . . .
H24 H 0.9848 0.4034 0.0776 0.075 Uiso 1 1 calc R . .
C32 C 0.1860(3) 0.2241(3) 0.00034(7) 0.0499(6) Uani 1 1 d . . .
H32 H 0.1577 0.3026 0.0075 0.060 Uiso 1 1 calc R . .
C25 C 0.7704(3) 0.3004(3) 0.09815(8) 0.0540(7) Uani 1 1 d . . .
H25 H 0.8042 0.2582 0.1174 0.065 Uiso 1 1 calc R . .
C31 C 0.1094(3) 0.1246(3) -0.03241(8) 0.0598(8) Uani 1 1 d . . .
H31 H 0.0323 0.1381 -0.0474 0.072 Uiso 1 1 calc R . .
C20 C 0.5660(3) 0.6329(3) 0.10701(8) 0.0502(7) Uani 1 1 d . . .
H20C H 0.5799 0.5545 0.1197 0.060 Uiso 1 1 calc R . .
H20D H 0.6475 0.6684 0.0892 0.060 Uiso 1 1 calc R . .
C7 C 0.2827(3) 0.5301(3) 0.20021(7) 0.0510(7) Uani 1 1 d . . .
H7 H 0.3532 0.5135 0.1845 0.061 Uiso 1 1 calc R . .
C22 C 0.6707(3) 0.4247(3) 0.04071(7) 0.0479(6) Uani 1 1 d . . .
H22 H 0.6373 0.4655 0.0211 0.058 Uiso 1 1 calc R . .
C28 C 0.3396(3) 0.0871(3) 0.01195(8) 0.0530(7) Uani 1 1 d . . .
H28 H 0.4172 0.0733 0.0267 0.064 Uiso 1 1 calc R . .
O2 O 0.1170(4) -0.0143(2) 0.18495(7) 0.0972(9) Uani 1 1 d . . .
C2 C 0.1003(3) -0.0225(3) 0.15098(9) 0.0546(7) Uani 1 1 d . A .
C11 C 0.0231(4) 0.4492(4) 0.22231(9) 0.0653(8) Uani 1 1 d . . .
H11 H -0.0831 0.3786 0.2215 0.078 Uiso 1 1 calc R . .
C23 C 0.8283(3) 0.4483(3) 0.04573(9) 0.0588(7) Uani 1 1 d . . .
H23 H 0.9013 0.5063 0.0296 0.071 Uiso 1 1 calc R . .
C8 C 0.3369(4) 0.6610(3) 0.22555(8) 0.0635(8) Uani 1 1 d . . .
H8 H 0.4430 0.7319 0.2264 0.076 Uiso 1 1 calc R . .
C30 C 0.1480(3) 0.0067(4) -0.04244(8) 0.0618(8) Uani 1 1 d . . .
H30 H 0.0972 -0.0601 -0.0644 0.074 Uiso 1 1 calc R . .
C29 C 0.2615(4) -0.0130(3) -0.02014(9) 0.0651(8) Uani 1 1 d . . .
H29 H 0.2858 -0.0945 -0.0267 0.078 Uiso 1 1 calc R . .
C19 C 0.5896(4) 0.7645(3) 0.13683(9) 0.0637(8) Uani 1 1 d . . .
H19C H 0.5224 0.7254 0.1573 0.076 Uiso 1 1 calc R . .
H19D H 0.6999 0.8115 0.1477 0.076 Uiso 1 1 calc R . .
C17 C 0.3819(5) 0.8112(3) 0.10031(10) 0.0736(10) Uani 1 1 d . . .
H17C H 0.3606 0.8882 0.0888 0.088 Uiso 1 1 calc R . .
H17D H 0.3050 0.7708 0.1189 0.088 Uiso 1 1 calc R . .
C18 C 0.5497(5) 0.8830(3) 0.12044(11) 0.0789(10) Uani 1 1 d . . .
H18C H 0.6261 0.9325 0.1024 0.095 Uiso 1 1 calc R . .
H18D H 0.5575 0.9596 0.1409 0.095 Uiso 1 1 calc R . .
C10 C 0.0798(5) 0.5796(4) 0.24769(10) 0.0810(11) Uani 1 1 d . . .
H10 H 0.0106 0.5949 0.2640 0.097 Uiso 1 1 calc R . .
C9 C 0.2357(4) 0.6879(4) 0.24966(9) 0.0709(9) Uani 1 1 d . . .
C12 C 0.2966(6) 0.8314(5) 0.27762(12) 0.1117(15) Uani 1 1 d . . .
H12D H 0.2180 0.8230 0.2952 0.167 Uiso 1 1 calc R . .
H12E H 0.3163 0.9172 0.2638 0.167 Uiso 1 1 calc R . .
H12F H 0.3941 0.8448 0.2915 0.167 Uiso 1 1 calc R . .
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 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O2 C1B H1B1 109.5 . . ?
O2 C1B H1B2 109.5 . . ?
H1B1 C1B H1B2 109.5 . . ?
O2 C1B H1B3 109.5 . . ?
H1B1 C1B H1B3 109.5 . . ?
H1B2 C1B H1B3 109.5 . . ?
O1S C2S C1S 109.0(5) . . ?
O1S C2S H2S1 109.9 . . ?
C1S C2S H2S1 109.9 . . ?
O1S C2S H2S2 109.9 . . ?
C1S C2S H2S2 109.9 . . ?
H2S1 C2S H2S2 108.3 . . ?
C2S O1S H1S 109.5 . . ?
C2S C1S H1S1 109.5 . . ?
C2S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
C2S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
C13A O4A C15A 113.81(18) . . ?
C15A O5A C14A 119.55(17) . . ?
C3A N1A N2A 103.99(19) . . ?
C13A N2A N1A 112.02(19) . . ?
C13A N2A C14A 125.17(19) . . ?
N1A N2A C14A 122.77(18) . . ?
C2A O1A C1A 115.4(2) . . ?
O4A C13A N2A 122.0(2) . . ?
O4A C13A C4A 130.0(2) . . ?
N2A C13A C4A 108.0(2) . . ?
C13A C4A C3A 102.8(2) . . ?
C13A C4A C5A 126.0(2) . . ?
C3A C4A C5A 131.2(2) . . ?
O5A C14A N2A 105.29(18) . . ?
O5A C14A C27A 111.42(19) . . ?
N2A C14A C27A 112.13(19) . . ?
O5A C14A C21A 106.69(17) . . ?
N2A C14A C21A 109.41(19) . . ?
C27A C14A C21A 111.58(19) . . ?
O5A C15A O4A 108.10(18) . . ?
O5A C15A C20A 106.36(19) . . ?
O4A C15A C20A 106.0(2) . . ?
O5A C15A C16A 115.1(2) . . ?
O4A C15A C16A 108.4(2) . . ?
C20A C15A C16A 112.4(2) . . ?
C7A C6A C11A 118.1(2) . . ?
C7A C6A C5A 122.5(2) . . ?
C11A C6A C5A 119.4(2) . . ?
C26A C21A C22A 118.8(2) . . ?
C26A C21A C14A 120.5(2) . . ?
C22A C21A C14A 120.7(2) . . ?
N1A C3A C4A 113.2(2) . . ?
N1A C3A C2A 117.5(2) . . ?
C4A C3A C2A 129.3(2) . . ?
C28A C27A C32A 119.2(3) . . ?
C28A C27A C14A 117.1(2) . . ?
C32A C27A C14A 123.7(2) . . ?
C15A C20A C19A 111.7(2) . . ?
C15A C20A H20A 109.3 . . ?
C19A C20A H20A 109.3 . . ?
C15A C20A H20B 109.3 . . ?
C19A C20A H20B 109.3 . . ?
H20A C20A H20B 107.9 . . ?
C23A C22A C21A 120.1(2) . . ?
C23A C22A H22A 119.9 . . ?
C21A C22A H22A 119.9 . . ?
C27A C32A C31A 119.7(3) . . ?
C27A C32A H32A 120.2 . . ?
C31A C32A H32A 120.2 . . ?
O3A C5A C4A 119.9(2) . . ?
O3A C5A C6A 120.8(2) . . ?
C4A C5A C6A 119.3(2) . . ?
C24A C23A C22A 120.8(3) . . ?
C24A C23A H23A 119.6 . . ?
C22A C23A H23A 119.6 . . ?
C8A C7A C6A 121.1(3) . . ?
C8A C7A H7A 119.5 . . ?
C6A C7A H7A 119.5 . . ?
O2A C2A O1A 124.6(3) . . ?
O2A C2A C3A 124.0(3) . . ?
O1A C2A C3A 111.4(2) . . ?
C21A C26A C25A 120.6(2) . . ?
C21A C26A H26A 119.7 . . ?
C25A C26A H26A 119.7 . . ?
C10A C11A C6A 120.4(3) . . ?
C10A C11A H11A 119.8 . . ?
C6A C11A H11A 119.8 . . ?
C8A C9A C10A 118.3(3) . . ?
C8A C9A C12A 120.7(3) . . ?
C10A C9A C12A 120.9(3) . . ?
C18A C19A C20A 111.1(2) . . ?
C18A C19A H19A 109.4 . . ?
C20A C19A H19A 109.4 . . ?
C18A C19A H19B 109.4 . . ?
C20A C19A H19B 109.4 . . ?
H19A C19A H19B 108.0 . . ?
C27A C28A C29A 120.7(3) . . ?
C27A C28A H28A 119.6 . . ?
C29A C28A H28A 119.6 . . ?
C15A C16A C17A 111.0(2) . . ?
C15A C16A H16A 109.4 . . ?
C17A C16A H16A 109.4 . . ?
C15A C16A H16B 109.4 . . ?
C17A C16A H16B 109.4 . . ?
H16A C16A H16B 108.0 . . ?
C23A C24A C25A 119.6(3) . . ?
C23A C24A H24A 120.2 . . ?
C25A C24A H24A 120.2 . . ?
C24A C25A C26A 120.2(3) . . ?
C24A C25A H25A 119.9 . . ?
C26A C25A H25A 119.9 . . ?
C17A C18A C19A 110.7(3) . . ?
C17A C18A H18A 109.5 . . ?
C19A C18A H18A 109.5 . . ?
C17A C18A H18B 109.5 . . ?
C19A C18A H18B 109.5 . . ?
H18A C18A H18B 108.1 . . ?
O1A C1A H1A1 109.5 . . ?
O1A C1A H1A2 109.5 . . ?
H1A1 C1A H1A2 109.5 . . ?
O1A C1A H1A3 109.5 . . ?
H1A1 C1A H1A3 109.5 . . ?
H1A2 C1A H1A3 109.5 . . ?
C7A C8A C9A 120.6(3) . . ?
C7A C8A H8A 119.7 . . ?
C9A C8A H8A 119.7 . . ?
C31A C30A C29A 119.9(3) . . ?
C31A C30A H30A 120.0 . . ?
C29A C30A H30A 120.0 . . ?
C30A C29A C28A 119.8(3) . . ?
C30A C29A H29A 120.1 . . ?
C28A C29A H29A 120.1 . . ?
C18A C17A C16A 112.2(3) . . ?
C18A C17A H17A 109.2 . . ?
C16A C17A H17A 109.2 . . ?
C18A C17A H17B 109.2 . . ?
C16A C17A H17B 109.2 . . ?
H17A C17A H17B 107.9 . . ?
C11A C10A C9A 121.4(3) . . ?
C11A C10A H10A 119.3 . . ?
C9A C10A H10A 119.3 . . ?
C30A C31A C32A 120.7(3) . . ?
C30A C31A H31A 119.7 . . ?
C32A C31A H31A 119.7 . . ?
C9A C12A H12A 109.5 . . ?
C9A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C9A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C13 O5 C15 115.99(17) . . ?
C15 O4 C14 120.04(17) . . ?
C13 N2 N1 111.60(19) . . ?
C13 N2 C14 125.59(19) . . ?
N1 N2 C14 122.75(18) . . ?
C3 N1 N2 103.96(18) . . ?
O4 C14 N2 105.00(17) . . ?
O4 C14 C27 106.41(18) . . ?
N2 C14 C27 109.82(18) . . ?
O4 C14 C21 111.75(18) . . ?
N2 C14 C21 112.17(18) . . ?
C27 C14 C21 111.36(18) . . ?
C13 C4 C3 102.8(2) . . ?
C13 C4 C5 132.3(2) . . ?
C3 C4 C5 124.5(2) . . ?
O4 C15 O5 108.35(17) . . ?
O4 C15 C16 105.8(2) . . ?
O5 C15 C16 105.9(2) . . ?
O4 C15 C20 115.7(2) . . ?
O5 C15 C20 108.7(2) . . ?
C16 C15 C20 111.9(2) . . ?
O5 C13 N2 121.4(2) . . ?
O5 C13 C4 130.2(2) . . ?
N2 C13 C4 108.24(19) . . ?
C28 C27 C32 118.2(2) . . ?
C28 C27 C14 120.8(2) . . ?
C32 C27 C14 121.0(2) . . ?
C22 C21 C26 119.2(2) . . ?
C22 C21 C14 117.7(2) . . ?
C26 C21 C14 123.0(2) . . ?
N1 C3 C4 113.4(2) . . ?
N1 C3 C2 119.8(2) . . ?
C4 C3 C2 126.3(2) . . ?
C2 O1 C1 113.0(3) . . ?
C25 C26 C21 120.1(3) . . ?
C25 C26 H26 119.9 . . ?
C21 C26 H26 119.9 . . ?
O3 C5 C6 121.3(2) . . ?
O3 C5 C4 117.4(2) . . ?
C6 C5 C4 121.3(2) . . ?
C7 C6 C11 118.3(3) . . ?
C7 C6 C5 122.5(2) . . ?
C11 C6 C5 119.1(2) . . ?
C15 C16 C17 112.4(2) . . ?
C15 C16 H16C 109.1 . . ?
C17 C16 H16C 109.1 . . ?
C15 C16 H16D 109.1 . . ?
C17 C16 H16D 109.1 . . ?
H16C C16 H16D 107.9 . . ?
C23 C24 C25 119.9(3) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C27 C32 C31 121.0(3) . . ?
C27 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C26 C25 C24 120.4(3) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C30 C31 C32 119.6(3) . . ?
C30 C31 H31 120.2 . . ?
C32 C31 H31 120.2 . . ?
C19 C20 C15 112.8(2) . . ?
C19 C20 H20C 109.0 . . ?
C15 C20 H20C 109.0 . . ?
C19 C20 H20D 109.0 . . ?
C15 C20 H20D 109.0 . . ?
H20C C20 H20D 107.8 . . ?
C8 C7 C6 121.0(3) . . ?
C8 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C23 C22 C21 119.8(2) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C29 C28 C27 120.8(3) . . ?
C29 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C2 O2 C1B 101.4(8) . . ?
O2 C2 O1 123.9(3) . . ?
O2 C2 C3 122.3(3) . . ?
O1 C2 C3 113.7(3) . . ?
C10 C11 C6 119.9(3) . . ?
C10 C11 H11 120.1 . . ?
C6 C11 H11 120.1 . . ?
C24 C23 C22 120.5(3) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C7 C8 C9 120.9(3) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C31 C30 C29 120.0(3) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C29 C28 120.4(3) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C18 C19 C20 112.6(3) . . ?
C18 C19 H19C 109.1 . . ?
C20 C19 H19C 109.1 . . ?
C18 C19 H19D 109.1 . . ?
C20 C19 H19D 109.1 . . ?
H19C C19 H19D 107.8 . . ?
C18 C17 C16 111.4(3) . . ?
C18 C17 H17C 109.4 . . ?
C16 C17 H17C 109.4 . . ?
C18 C17 H17D 109.4 . . ?
C16 C17 H17D 109.4 . . ?
H17C C17 H17D 108.0 . . ?
C19 C18 C17 110.6(2) . . ?
C19 C18 H18C 109.5 . . ?
C17 C18 H18C 109.5 . . ?
C19 C18 H18D 109.5 . . ?
C17 C18 H18D 109.5 . . ?
H18C C18 H18D 108.1 . . ?
C11 C10 C9 122.2(3) . . ?
C11 C10 H10 118.9 . . ?
C9 C10 H10 118.9 . . ?
C10 C9 C8 117.8(3) . . ?
C10 C9 C12 121.7(3) . . ?
C8 C9 C12 120.5(3) . . ?
C9 C12 H12D 109.5 . . ?
C9 C12 H12E 109.5 . . ?
H12D C12 H12E 109.5 . . ?
C9 C12 H12F 109.5 . . ?
H12D C12 H12F 109.5 . . ?
H12E C12 H12F 109.5 . . ?
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 1.489(4) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1B O2 1.507(18) . ?
C1B H1B1 0.9600 . ?
C1B H1B2 0.9600 . ?
C1B H1B3 0.9600 . ?
C2S O1S 1.400(5) . ?
C2S C1S 1.518(5) . ?
C2S H2S1 0.9700 . ?
C2S H2S2 0.9700 . ?
O1S H1S 0.8200 . ?
C1S H1S1 0.9600 . ?
C1S H1S2 0.9600 . ?
C1S H1S3 0.9600 . ?
O4A C13A 1.328(3) . ?
O4A C15A 1.462(3) . ?
O5A C15A 1.421(3) . ?
O5A C14A 1.423(3) . ?
N1A C3A 1.327(3) . ?
N1A N2A 1.367(3) . ?
N2A C13A 1.353(3) . ?
N2A C14A 1.473(3) . ?
O1A C2A 1.336(3) . ?
O1A C1A 1.450(3) . ?
C13A C4A 1.388(3) . ?
C4A C3A 1.421(3) . ?
C4A C5A 1.474(3) . ?
C14A C27A 1.530(3) . ?
C14A C21A 1.531(3) . ?
C15A C20A 1.502(3) . ?
C15A C16A 1.517(3) . ?
C6A C7A 1.389(4) . ?
C6A C11A 1.390(4) . ?
C6A C5A 1.477(4) . ?
C21A C26A 1.380(3) . ?
C21A C22A 1.387(3) . ?
C3A C2A 1.475(4) . ?
C27A C28A 1.376(4) . ?
C27A C32A 1.382(4) . ?
O3A C5A 1.218(3) . ?
O2A C2A 1.202(3) . ?
C20A C19A 1.528(4) . ?
C20A H20A 0.9700 . ?
C20A H20B 0.9700 . ?
C22A C23A 1.382(4) . ?
C22A H22A 0.9300 . ?
C32A C31A 1.398(4) . ?
C32A H32A 0.9300 . ?
C23A C24A 1.365(4) . ?
C23A H23A 0.9300 . ?
C7A C8A 1.379(4) . ?
C7A H7A 0.9300 . ?
C26A C25A 1.384(4) . ?
C26A H26A 0.9300 . ?
C11A C10A 1.376(4) . ?
C11A H11A 0.9300 . ?
C9A C8A 1.383(4) . ?
C9A C10A 1.383(5) . ?
C9A C12A 1.516(4) . ?
C19A C18A 1.518(4) . ?
C19A H19A 0.9700 . ?
C19A H19B 0.9700 . ?
C28A C29A 1.387(4) . ?
C28A H28A 0.9300 . ?
C16A C17A 1.534(4) . ?
C16A H16A 0.9700 . ?
C16A H16B 0.9700 . ?
C24A C25A 1.376(4) . ?
C24A H24A 0.9300 . ?
C25A H25A 0.9300 . ?
C18A C17A 1.504(4) . ?
C18A H18A 0.9700 . ?
C18A H18B 0.9700 . ?
C1A H1A1 0.9600 . ?
C1A H1A2 0.9600 . ?
C1A H1A3 0.9600 . ?
C8A H8A 0.9300 . ?
C30A C31A 1.359(5) . ?
C30A C29A 1.378(5) . ?
C30A H30A 0.9300 . ?
C29A H29A 0.9300 . ?
C17A H17A 0.9700 . ?
C17A H17B 0.9700 . ?
C10A H10A 0.9300 . ?
C31A H31A 0.9300 . ?
C12A H12A 0.9600 . ?
C12A H12B 0.9600 . ?
C12A H12C 0.9600 . ?
O5 C13 1.339(3) . ?
O5 C15 1.467(3) . ?
O4 C15 1.421(3) . ?
O4 C14 1.426(3) . ?
N2 C13 1.350(3) . ?
N2 N1 1.371(3) . ?
N2 C14 1.470(3) . ?
N1 C3 1.329(3) . ?
O3 C5 1.224(3) . ?
C14 C27 1.524(3) . ?
C14 C21 1.530(3) . ?
C4 C13 1.389(3) . ?
C4 C3 1.411(3) . ?
C4 C5 1.479(3) . ?
C15 C16 1.500(3) . ?
C15 C20 1.526(4) . ?
C27 C28 1.384(4) . ?
C27 C32 1.385(3) . ?
C21 C22 1.390(3) . ?
C21 C26 1.392(3) . ?
C3 C2 1.491(4) . ?
O1 C2 1.296(3) . ?
C26 C25 1.374(4) . ?
C26 H26 0.9300 . ?
C5 C6 1.477(3) . ?
C6 C7 1.386(4) . ?
C6 C11 1.391(4) . ?
C16 C17 1.522(4) . ?
C16 H16C 0.9700 . ?
C16 H16D 0.9700 . ?
C24 C23 1.374(4) . ?
C24 C25 1.378(4) . ?
C24 H24 0.9300 . ?
C32 C31 1.389(4) . ?
C32 H32 0.9300 . ?
C25 H25 0.9300 . ?
C31 C30 1.369(4) . ?
C31 H31 0.9300 . ?
C20 C19 1.522(4) . ?
C20 H20C 0.9700 . ?
C20 H20D 0.9700 . ?
C7 C8 1.381(4) . ?
C7 H7 0.9300 . ?
C22 C23 1.380(4) . ?
C22 H22 0.9300 . ?
C28 C29 1.377(4) . ?
C28 H28 0.9300 . ?
O2 C2 1.190(3) . ?
C11 C10 1.377(4) . ?
C11 H11 0.9300 . ?
C23 H23 0.9300 . ?
C8 C9 1.383(4) . ?
C8 H8 0.9300 . ?
C30 C29 1.373(4) . ?
C30 H30 0.9300 . ?
C29 H29 0.9300 . ?
C19 C18 1.507(5) . ?
C19 H19C 0.9700 . ?
C19 H19D 0.9700 . ?
C17 C18 1.519(5) . ?
C17 H17C 0.9700 . ?
C17 H17D 0.9700 . ?
C18 H18C 0.9700 . ?
C18 H18D 0.9700 . ?
C10 C9 1.378(5) . ?
C10 H10 0.9300 . ?
C9 C12 1.517(4) . ?
C12 H12D 0.9600 . ?
C12 H12E 0.9600 . ?
C12 H12F 0.9600 . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3A N1A N2A C13A -1.3(3) . . . . ?
C3A N1A N2A C14A -179.4(2) . . . . ?
C15A O4A C13A N2A -19.6(3) . . . . ?
C15A O4A C13A C4A 159.9(2) . . . . ?
N1A N2A C13A O4A -179.11(19) . . . . ?
C14A N2A C13A O4A -1.0(3) . . . . ?
N1A N2A C13A C4A 1.3(3) . . . . ?
C14A N2A C13A C4A 179.4(2) . . . . ?
O4A C13A C4A C3A 179.8(2) . . . . ?
N2A C13A C4A C3A -0.7(2) . . . . ?
O4A C13A C4A C5A -1.6(4) . . . . ?
N2A C13A C4A C5A 177.9(2) . . . . ?
C15A O5A C14A N2A 39.9(3) . . . . ?
C15A O5A C14A C27A -81.9(2) . . . . ?
C15A O5A C14A C21A 156.1(2) . . . . ?
C13A N2A C14A O5A -7.4(3) . . . . ?
N1A N2A C14A O5A 170.45(18) . . . . ?
C13A N2A C14A C27A 113.9(2) . . . . ?
N1A N2A C14A C27A -68.2(3) . . . . ?
C13A N2A C14A C21A -121.8(2) . . . . ?
N1A N2A C14A C21A 56.1(3) . . . . ?
C14A O5A C15A O4A -61.4(2) . . . . ?
C14A O5A C15A C20A -174.8(2) . . . . ?
C14A O5A C15A C16A 60.0(3) . . . . ?
C13A O4A C15A O5A 46.7(2) . . . . ?
C13A O4A C15A C20A 160.44(19) . . . . ?
C13A O4A C15A C16A -78.7(2) . . . . ?
O5A C14A C21A C26A 160.0(2) . . . . ?
N2A C14A C21A C26A -86.6(3) . . . . ?
C27A C14A C21A C26A 38.0(3) . . . . ?
O5A C14A C21A C22A -21.8(3) . . . . ?
N2A C14A C21A C22A 91.6(3) . . . . ?
C27A C14A C21A C22A -143.7(2) . . . . ?
N2A N1A C3A C4A 0.8(3) . . . . ?
N2A N1A C3A C2A -179.4(2) . . . . ?
C13A C4A C3A N1A -0.1(3) . . . . ?
C5A C4A C3A N1A -178.6(2) . . . . ?
C13A C4A C3A C2A -179.9(2) . . . . ?
C5A C4A C3A C2A 1.6(4) . . . . ?
O5A C14A C27A C28A -44.9(3) . . . . ?
N2A C14A C27A C28A -162.6(2) . . . . ?
C21A C14A C27A C28A 74.3(3) . . . . ?
O5A C14A C27A C32A 136.6(2) . . . . ?
N2A C14A C27A C32A 18.9(3) . . . . ?
C21A C14A C27A C32A -104.3(3) . . . . ?
O5A C15A C20A C19A 179.3(2) . . . . ?
O4A C15A C20A C19A 64.4(3) . . . . ?
C16A C15A C20A C19A -53.9(3) . . . . ?
C26A C21A C22A C23A -1.6(4) . . . . ?
C14A C21A C22A C23A -179.9(2) . . . . ?
C28A C27A C32A C31A 1.4(4) . . . . ?
C14A C27A C32A C31A 180.0(2) . . . . ?
C13A C4A C5A O3A 30.9(4) . . . . ?
C3A C4A C5A O3A -151.0(3) . . . . ?
C13A C4A C5A C6A -147.8(2) . . . . ?
C3A C4A C5A C6A 30.4(4) . . . . ?
C7A C6A C5A O3A -147.5(3) . . . . ?
C11A C6A C5A O3A 32.7(4) . . . . ?
C7A C6A C5A C4A 31.2(4) . . . . ?
C11A C6A C5A C4A -148.6(3) . . . . ?
C21A C22A C23A C24A 1.9(4) . . . . ?
C11A C6A C7A C8A 1.3(4) . . . . ?
C5A C6A C7A C8A -178.5(3) . . . . ?
C1A O1A C2A O2A 7.8(4) . . . . ?
C1A O1A C2A C3A -170.2(2) . . . . ?
N1A C3A C2A O2A 44.1(4) . . . . ?
C4A C3A C2A O2A -136.1(3) . . . . ?
N1A C3A C2A O1A -137.9(2) . . . . ?
C4A C3A C2A O1A 41.9(4) . . . . ?
C22A C21A C26A C25A 0.1(4) . . . . ?
C14A C21A C26A C25A 178.4(3) . . . . ?
C7A C6A C11A C10A -1.7(4) . . . . ?
C5A C6A C11A C10A 178.1(3) . . . . ?
C15A C20A C19A C18A 55.3(3) . . . . ?
C32A C27A C28A C29A -1.9(4) . . . . ?
C14A C27A C28A C29A 179.5(3) . . . . ?
O5A C15A C16A C17A 174.6(2) . . . . ?
O4A C15A C16A C17A -64.2(3) . . . . ?
C20A C15A C16A C17A 52.6(3) . . . . ?
C22A C23A C24A C25A -0.7(5) . . . . ?
C23A C24A C25A C26A -0.9(5) . . . . ?
C21A C26A C25A C24A 1.2(5) . . . . ?
C20A C19A C18A C17A -56.1(4) . . . . ?
C6A C7A C8A C9A 0.9(4) . . . . ?
C10A C9A C8A C7A -2.6(5) . . . . ?
C12A C9A C8A C7A 178.7(3) . . . . ?
C31A C30A C29A C28A 0.1(5) . . . . ?
C27A C28A C29A C30A 1.1(5) . . . . ?
C19A C18A C17A C16A 55.8(4) . . . . ?
C15A C16A C17A C18A -53.9(4) . . . . ?
C6A C11A C10A C9A 0.0(5) . . . . ?
C8A C9A C10A C11A 2.1(5) . . . . ?
C12A C9A C10A C11A -179.1(3) . . . . ?
C29A C30A C31A C32A -0.6(5) . . . . ?
C27A C32A C31A C30A -0.2(4) . . . . ?
C13 N2 N1 C3 0.6(2) . . . . ?
C14 N2 N1 C3 -176.6(2) . . . . ?
C15 O4 C14 N2 43.9(2) . . . . ?
C15 O4 C14 C27 160.30(19) . . . . ?
C15 O4 C14 C21 -77.9(2) . . . . ?
C13 N2 C14 O4 -13.6(3) . . . . ?
N1 N2 C14 O4 163.26(18) . . . . ?
C13 N2 C14 C27 -127.6(2) . . . . ?
N1 N2 C14 C27 49.2(3) . . . . ?
C13 N2 C14 C21 108.0(2) . . . . ?
N1 N2 C14 C21 -75.2(3) . . . . ?
C14 O4 C15 O5 -58.9(2) . . . . ?
C14 O4 C15 C16 -172.2(2) . . . . ?
C14 O4 C15 C20 63.4(3) . . . . ?
C13 O5 C15 O4 40.3(3) . . . . ?
C13 O5 C15 C16 153.4(2) . . . . ?
C13 O5 C15 C20 -86.2(2) . . . . ?
C15 O5 C13 N2 -15.3(3) . . . . ?
C15 O5 C13 C4 170.5(2) . . . . ?
N1 N2 C13 O5 -175.74(19) . . . . ?
C14 N2 C13 O5 1.4(3) . . . . ?
N1 N2 C13 C4 -0.4(3) . . . . ?
C14 N2 C13 C4 176.7(2) . . . . ?
C3 C4 C13 O5 174.9(2) . . . . ?
C5 C4 C13 O5 1.7(4) . . . . ?
C3 C4 C13 N2 0.1(2) . . . . ?
C5 C4 C13 N2 -173.0(2) . . . . ?
O4 C14 C27 C28 156.0(2) . . . . ?
N2 C14 C27 C28 -90.9(3) . . . . ?
C21 C14 C27 C28 34.0(3) . . . . ?
O4 C14 C27 C32 -26.0(3) . . . . ?
N2 C14 C27 C32 87.1(3) . . . . ?
C21 C14 C27 C32 -148.0(2) . . . . ?
O4 C14 C21 C22 -46.6(3) . . . . ?
N2 C14 C21 C22 -164.16(19) . . . . ?
C27 C14 C21 C22 72.3(3) . . . . ?
O4 C14 C21 C26 135.1(2) . . . . ?
N2 C14 C21 C26 17.5(3) . . . . ?
C27 C14 C21 C26 -106.0(2) . . . . ?
N2 N1 C3 C4 -0.5(3) . . . . ?
N2 N1 C3 C2 -172.3(2) . . . . ?
C13 C4 C3 N1 0.2(3) . . . . ?
C5 C4 C3 N1 174.1(2) . . . . ?
C13 C4 C3 C2 171.4(2) . . . . ?
C5 C4 C3 C2 -14.8(4) . . . . ?
C22 C21 C26 C25 1.5(3) . . . . ?
C14 C21 C26 C25 179.8(2) . . . . ?
C13 C4 C5 O3 137.2(3) . . . . ?
C3 C4 C5 O3 -34.7(4) . . . . ?
C13 C4 C5 C6 -43.3(4) . . . . ?
C3 C4 C5 C6 144.8(2) . . . . ?
O3 C5 C6 C7 167.3(3) . . . . ?
C4 C5 C6 C7 -12.2(4) . . . . ?
O3 C5 C6 C11 -9.1(4) . . . . ?
C4 C5 C6 C11 171.4(2) . . . . ?
O4 C15 C16 C17 -179.0(2) . . . . ?
O5 C15 C16 C17 66.1(3) . . . . ?
C20 C15 C16 C17 -52.2(3) . . . . ?
C28 C27 C32 C31 -2.2(4) . . . . ?
C14 C27 C32 C31 179.7(2) . . . . ?
C21 C26 C25 C24 -0.4(4) . . . . ?
C23 C24 C25 C26 -0.5(4) . . . . ?
C27 C32 C31 C30 1.7(4) . . . . ?
O4 C15 C20 C19 171.1(2) . . . . ?
O5 C15 C20 C19 -66.7(3) . . . . ?
C16 C15 C20 C19 49.9(3) . . . . ?
C11 C6 C7 C8 -1.5(4) . . . . ?
C5 C6 C7 C8 -178.0(3) . . . . ?
C26 C21 C22 C23 -1.8(4) . . . . ?
C14 C21 C22 C23 179.8(2) . . . . ?
C32 C27 C28 C29 1.0(4) . . . . ?
C14 C27 C28 C29 179.1(3) . . . . ?
C1B O2 C2 O1 3.4(10) . . . . ?
C1B O2 C2 C3 -174.8(9) . . . . ?
C1 O1 C2 O2 -3.8(5) . . . . ?
C1 O1 C2 C3 174.5(3) . . . . ?
N1 C3 C2 O2 132.2(3) . . . . ?
C4 C3 C2 O2 -38.4(4) . . . . ?
N1 C3 C2 O1 -46.2(3) . . . . ?
C4 C3 C2 O1 143.2(3) . . . . ?
C7 C6 C11 C10 0.8(5) . . . . ?
C5 C6 C11 C10 177.4(3) . . . . ?
C25 C24 C23 C22 0.2(4) . . . . ?
C21 C22 C23 C24 0.9(4) . . . . ?
C6 C7 C8 C9 0.9(5) . . . . ?
C32 C31 C30 C29 0.2(5) . . . . ?
C31 C30 C29 C28 -1.3(5) . . . . ?
C27 C28 C29 C30 0.7(5) . . . . ?
C15 C20 C19 C18 -51.5(3) . . . . ?
C15 C16 C17 C18 55.8(3) . . . . ?
C20 C19 C18 C17 54.2(4) . . . . ?
C16 C17 C18 C19 -56.0(4) . . . . ?
C6 C11 C10 C9 0.6(6) . . . . ?
C11 C10 C9 C8 -1.2(6) . . . . ?
C11 C10 C9 C12 179.7(4) . . . . ?
C7 C8 C9 C10 0.4(5) . . . . ?
C7 C8 C9 C12 179.5(3) . . . . ?
loop_
_cod_related_entry_id
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_cod_related_entry_code
1 PubChem 168353385
