#------------------------------------------------------------------------------
#$Date: 2025-07-05 13:10:14 +0300 (Sat, 05 Jul 2025) $
#$Revision: 300370 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/97/1569734.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_1569734
loop_
_publ_author_name
'Ramli, Youssef'
'Al Garadi, Wedad'
'El Hafi, Mohamed'
'Lhoussaine, Elghayati'
'Essassi, El Mokhtar'
'Alsubari, Abdulsalam'
'Mague, Joel T.'
_publ_section_title
;
 Diethyl
 2,2′-[({2-chloro-5-[(2-ethoxy-2-oxoethyl)(2-methylindolin-1-yl)carbamoyl]phenyl}sulfonyl)azanediyl]diacetate
;
_journal_coeditor_code           TK4094
_journal_issue                   8
_journal_name_full               IUCrData
_journal_page_first              x230699
_journal_paper_doi               10.1107/S2414314623006995
_journal_volume                  8
_journal_year                    2023
_chemical_absolute_configuration ad
_chemical_formula_iupac          'C28 H34 Cl N3 O9 S'
_chemical_formula_moiety         'C28 H34 Cl N3 O9 S'
_chemical_formula_sum            'C28 H34 Cl N3 O9 S'
_chemical_formula_weight         624.09
_chemical_name_systematic
;Diethyl
2,2'-[({2-chloro-5-[(2-ethoxy-2-oxoethyl)(2-methylindolin-1-yl)carbamoyl]phenyl}sulfonyl)azanediyl]diacetate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 107.491(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.683(2)
_cell_length_b                   11.347(2)
_cell_length_c                   13.203(3)
_cell_measurement_reflns_used    8512
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.536
_cell_measurement_theta_min      2.416
_cell_volume                     1526.5(5)
_computing_cell_refinement
;
SAINT  (Bruker, 2020)
;
_computing_data_collection
;
APEX3 (Bruker, 2020)
;
_computing_data_reduction
;
SAINT  (Bruker, 2020)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2012)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2018/3 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014/5 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART APEX CCD Diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_unetI/netI     0.0557
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            26691
_diffrn_reflns_theta_full        28.500
_diffrn_reflns_theta_max         28.723
_diffrn_reflns_theta_min         1.617
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.250
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(SADABS; Krause et al., 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.357
_exptl_crystal_size_mid          0.262
_exptl_crystal_size_min          0.064
_refine_diff_density_max         0.667
_refine_diff_density_min         -0.447
_refine_ls_abs_structure_details
;
Flack x determined using 2312 quotients
[(I⁺)-(I⁻)]/[(I⁺)+(I⁻)]
(Parsons et al., 2013)
;
_refine_ls_abs_structure_Flack   0.07(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         7798
_refine_ls_number_restraints     413
_refine_ls_restrained_S_all      1.220
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0560
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0951P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1439
_refine_ls_wR_factor_ref         0.1539
_reflns_number_gt                5986
_reflns_number_total             7798
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            tk4094.cif
_cod_data_source_block           I
_cod_original_cell_volume        1526.4(6)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1569734
#BEGIN Tags that were not found in dictionaries:
_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   0.916
_shelx_estimated_absorpt_t_max   0.984
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S S1 0.60808(8) 0.54611(11) 0.44326(6) 0.0246(2) Uani d 1 . .
O O4 0.7476(2) 0.5529(3) 0.47429(18) 0.0310(5) Uani d 1 . .
O O5 0.5355(3) 0.6319(2) 0.4804(2) 0.0342(7) Uani d 1 . .
O O6 0.6174(3) 0.1476(3) 0.3450(3) 0.0420(7) Uani d 1 . .
O O7 0.4485(3) 0.2752(3) 0.3126(2) 0.0370(7) Uani d 1 . .
O O8 0.6303(3) 0.3898(4) 0.6935(3) 0.0494(8) Uani d 1 . .
O O9 0.4203(3) 0.3672(3) 0.6856(2) 0.0401(7) Uani d 1 . .
N N3 0.5647(3) 0.4184(3) 0.4747(3) 0.0278(7) Uani d 1 . .
Cl Cl1 0.2994(7) 0.5368(15) 0.2927(7) 0.0376(19) Uani d 0.542(3) A 1
O O1 0.7150(6) 0.5773(6) 0.0047(4) 0.0422(15) Uani d 0.542(3) A 1
O O2 0.9930(6) 0.7129(5) 0.1760(5) 0.0367(12) Uani d 0.542(3) A 1
O O3 1.0605(7) 0.6851(7) 0.0338(5) 0.0565(15) Uani d 0.542(3) A 1
N N1 0.8695(6) 0.3963(4) 0.2179(4) 0.0314(9) Uani d 0.542(3) A 1
N N2 0.8544(5) 0.4813(6) 0.1379(5) 0.0395(13) Uani d 0.542(3) A 1
C C1 0.9622(11) 0.4182(5) 0.3174(6) 0.0283(10) Uani d 0.542(3) A 1
C C2 1.0092(19) 0.5264(5) 0.3612(9) 0.0316(11) Uani d 0.542(3) A 1
H H2 0.982257 0.597547 0.322925 0.038 Uiso calc 0.542(3) A 1
C C3 1.0976(8) 0.5272(8) 0.4634(6) 0.0342(15) Uani d 0.542(3) A 1
H H3 1.134539 0.598990 0.495918 0.041 Uiso calc 0.542(3) A 1
C C4 1.1314(7) 0.4175(8) 0.5180(6) 0.0369(15) Uani d 0.542(3) A 1
H H4 1.189407 0.417708 0.588456 0.044 Uiso calc 0.542(3) A 1
C C5 1.0830(9) 0.3126(8) 0.4724(7) 0.0425(17) Uani d 0.542(3) A 1
H H5 1.108653 0.240573 0.509459 0.051 Uiso calc 0.542(3) A 1
C C6 0.9974(8) 0.3133(6) 0.3727(6) 0.0314(14) Uani d 0.542(3) A 1
C C7 0.9270(9) 0.2123(6) 0.3051(7) 0.0381(14) Uani d 0.542(3) A 1
H H7A 0.854404 0.182872 0.330333 0.046 Uiso calc 0.542(3) A 1
H H7B 0.988117 0.146556 0.305549 0.046 Uiso calc 0.542(3) A 1
C C8 0.8748(7) 0.2658(6) 0.1947(6) 0.0344(14) Uani d 0.542(3) A 1
H H8 0.941488 0.253357 0.156400 0.041 Uiso calc 0.542(3) A 1
C C9 0.7445(9) 0.2209(8) 0.1255(7) 0.0489(17) Uani d 0.542(3) A 1
H H9A 0.718893 0.264456 0.058359 0.073 Uiso calc 0.542(3) A 1
H H9B 0.677899 0.232090 0.162047 0.073 Uiso calc 0.542(3) A 1
H H9C 0.751849 0.136822 0.111242 0.073 Uiso calc 0.542(3) A 1
C C10 0.9664(7) 0.5244(8) 0.0989(6) 0.0462(19) Uani d 0.542(3) A 1
H H10A 1.046523 0.485052 0.144029 0.055 Uiso calc 0.542(3) A 1
H H10B 0.950032 0.491760 0.026578 0.055 Uiso calc 0.542(3) A 1
C C11 1.0005(8) 0.6456(7) 0.0928(6) 0.0353(15) Uani d 0.542(3) A 1
C C12 1.0536(11) 0.8298(9) 0.1908(8) 0.0491(19) Uani d 0.542(3) A 1
H H12A 0.999331 0.885773 0.138173 0.059 Uiso calc 0.542(3) A 1
H H12B 1.141981 0.826142 0.181313 0.059 Uiso calc 0.542(3) A 1
C C13 1.0631(11) 0.8686(9) 0.2997(9) 0.056(2) Uani d 0.542(3) A 1
H H13A 1.118669 0.938905 0.317384 0.084 Uiso calc 0.542(3) A 1
H H13B 1.101680 0.805386 0.350035 0.084 Uiso calc 0.542(3) A 1
H H13C 0.975245 0.887158 0.304028 0.084 Uiso calc 0.542(3) A 1
C C14 0.7348(5) 0.5262(7) 0.0897(4) 0.0273(13) Uani d 0.542(3) A 1
C C15 0.6294(4) 0.5271(5) 0.1450(3) 0.0241(12) Uani d 0.542(3) A 1
C C16 0.6595(4) 0.5333(6) 0.2548(3) 0.0229(12) Uani d 0.542(3) A 1
H H16 0.748523 0.535298 0.297764 0.028 Uiso calc 0.542(3) A 1
C C17 0.5593(5) 0.5365(6) 0.30187(19) 0.0211(11) Uani d 0.542(3) A 1
C C18 0.4290(5) 0.5335(6) 0.2390(3) 0.0276(13) Uani d 0.542(3) A 1
C C19 0.3989(4) 0.5273(6) 0.1292(3) 0.0313(14) Uani d 0.542(3) A 1
H H19 0.309902 0.525314 0.086237 0.038 Uiso calc 0.542(3) A 1
C C20 0.4991(4) 0.5242(5) 0.08213(19) 0.0301(13) Uani d 0.542(3) A 1
H H20 0.478550 0.519962 0.007036 0.036 Uiso calc 0.542(3) A 1
Cl Cl1A 0.2959(9) 0.5595(18) 0.2923(8) 0.0376(19) Uani d 0.458(3) A 2
O O1A 0.7240(7) 0.6425(7) 0.0167(5) 0.0422(15) Uani d 0.458(3) A 2
O O2A 0.9978(7) 0.6768(6) 0.1420(6) 0.0367(12) Uani d 0.458(3) A 2
O O3A 1.0740(8) 0.6132(8) 0.0093(6) 0.0565(15) Uani d 0.458(3) A 2
N N1A 0.8383(6) 0.4156(5) 0.2036(4) 0.0314(9) Uani d 0.458(3) A 2
N N2A 0.8422(6) 0.5135(6) 0.1379(5) 0.0395(13) Uani d 0.458(3) A 2
C C1A 0.9428(13) 0.4089(5) 0.2993(7) 0.0283(10) Uani d 0.458(3) A 2
C C2A 1.008(2) 0.5001(6) 0.3632(11) 0.0316(11) Uani d 0.458(3) A 2
H H2A 0.992996 0.579694 0.340541 0.038 Uiso calc 0.458(3) A 2
C C3A 1.0957(10) 0.4718(9) 0.4620(7) 0.0342(15) Uani d 0.458(3) A 2
H H3A 1.140601 0.531675 0.509339 0.041 Uiso calc 0.458(3) A 2
C C4A 1.1160(10) 0.3498(9) 0.4900(7) 0.0369(15) Uani d 0.458(3) A 2
H H4A 1.177243 0.329063 0.556131 0.044 Uiso calc 0.458(3) A 2
C C5A 1.0501(10) 0.2627(8) 0.4244(8) 0.0425(17) Uani d 0.458(3) A 2
H H5A 1.062510 0.182548 0.445958 0.051 Uiso calc 0.458(3) A 2
C C6A 0.9667(9) 0.2915(6) 0.3282(7) 0.0314(14) Uani d 0.458(3) A 2
C C7A 0.8798(9) 0.2147(6) 0.2421(8) 0.0381(14) Uani d 0.458(3) A 2
H H7C 0.803112 0.185759 0.262288 0.046 Uiso calc 0.458(3) A 2
H H7D 0.928945 0.146341 0.226989 0.046 Uiso calc 0.458(3) A 2
C C8A 0.8374(8) 0.2972(7) 0.1472(7) 0.0344(14) Uani d 0.458(3) A 2
H H8A 0.905918 0.297988 0.109635 0.041 Uiso calc 0.458(3) A 2
C C9A 0.7047(9) 0.2781(9) 0.0680(8) 0.0489(17) Uani d 0.458(3) A 2
H H9D 0.687923 0.339864 0.013628 0.073 Uiso calc 0.458(3) A 2
H H9E 0.637145 0.281223 0.104319 0.073 Uiso calc 0.458(3) A 2
H H9F 0.702486 0.200856 0.034308 0.073 Uiso calc 0.458(3) A 2
C C10A 0.9400(9) 0.4912(8) 0.0750(7) 0.0462(19) Uani d 0.458(3) A 2
H H10C 0.997541 0.424066 0.106883 0.055 Uiso calc 0.458(3) A 2
H H10D 0.891210 0.470055 0.000840 0.055 Uiso calc 0.458(3) A 2
C C11A 1.0188(8) 0.5934(9) 0.0752(7) 0.0353(15) Uani d 0.458(3) A 2
C C12A 1.0608(11) 0.7912(9) 0.1428(10) 0.0491(19) Uani d 0.458(3) A 2
H H12C 1.021000 0.833033 0.074944 0.059 Uiso calc 0.458(3) A 2
H H12D 1.155707 0.780818 0.152451 0.059 Uiso calc 0.458(3) A 2
C C13A 1.0410(13) 0.8592(10) 0.2321(12) 0.056(2) Uani d 0.458(3) A 2
H H13D 1.073716 0.939632 0.230606 0.084 Uiso calc 0.458(3) A 2
H H13E 1.088938 0.821364 0.299294 0.084 Uiso calc 0.458(3) A 2
H H13F 0.947231 0.861575 0.225608 0.084 Uiso calc 0.458(3) A 2
C C14A 0.7347(6) 0.5776(9) 0.0926(5) 0.0273(13) Uani d 0.458(3) A 2
C C15A 0.6263(5) 0.5714(6) 0.1452(3) 0.0241(12) Uani d 0.458(3) A 2
C C16A 0.6562(5) 0.5654(7) 0.2550(3) 0.0229(12) Uani d 0.458(3) A 2
H H16A 0.745202 0.563497 0.298079 0.028 Uiso calc 0.458(3) A 2
C C17A 0.5559(6) 0.5623(8) 0.3020(2) 0.0211(11) Uani d 0.458(3) A 2
C C18A 0.4257(6) 0.5651(8) 0.2390(4) 0.0276(13) Uani d 0.458(3) A 2
C C19A 0.3958(4) 0.5711(7) 0.1291(3) 0.0313(14) Uani d 0.458(3) A 2
H H19A 0.306771 0.573059 0.086099 0.038 Uiso calc 0.458(3) A 2
C C20A 0.4961(5) 0.5743(7) 0.0822(2) 0.0301(13) Uani d 0.458(3) A 2
H H20A 0.475641 0.578374 0.007135 0.036 Uiso calc 0.458(3) A 2
C C21 0.6376(4) 0.3145(3) 0.4586(3) 0.0301(8) Uani d 1 . .
H H21A 0.659298 0.266133 0.524055 0.036 Uiso calc 1 . .
H H21B 0.721346 0.340976 0.448656 0.036 Uiso calc 1 . .
C C22 0.5672(4) 0.2368(3) 0.3654(3) 0.0324(9) Uani d 1 . .
C C23 0.3658(10) 0.1945(11) 0.2343(10) 0.040(2) Uani d 0.526(12) B 1
H H23A 0.355884 0.119007 0.268714 0.048 Uiso calc 0.526(12) B 1
H H23B 0.406677 0.177976 0.177690 0.048 Uiso calc 0.526(12) B 1
C C24 0.2319(10) 0.2520(12) 0.1868(11) 0.058(2) Uani d 0.526(12) B 1
H H24A 0.243520 0.331157 0.161230 0.088 Uiso calc 0.526(12) B 1
H H24B 0.186810 0.257710 0.241208 0.088 Uiso calc 0.526(12) B 1
H H24C 0.179278 0.204217 0.127370 0.088 Uiso calc 0.526(12) B 1
C C23A 0.3757(11) 0.2112(15) 0.2169(10) 0.040(2) Uani d 0.474(12) B 2
H H23C 0.417236 0.134334 0.211744 0.048 Uiso calc 0.474(12) B 2
H H23D 0.368740 0.257769 0.152071 0.048 Uiso calc 0.474(12) B 2
C C24A 0.2418(12) 0.1949(14) 0.2341(12) 0.058(2) Uani d 0.474(12) B 2
H H24D 0.206690 0.271934 0.245321 0.088 Uiso calc 0.474(12) B 2
H H24E 0.251091 0.145121 0.296619 0.088 Uiso calc 0.474(12) B 2
H H24F 0.181707 0.157156 0.171493 0.088 Uiso calc 0.474(12) B 2
C C25 0.4624(4) 0.4050(3) 0.5260(3) 0.0283(8) Uani d 1 . .
H H25A 0.405925 0.337290 0.493872 0.034 Uiso calc 1 . .
H H25B 0.406843 0.476623 0.512948 0.034 Uiso calc 1 . .
C C26 0.5177(4) 0.3856(4) 0.6440(3) 0.0337(9) Uani d 1 . .
C C27 0.4571(5) 0.3598(6) 0.8008(4) 0.0537(13) Uani d 1 . .
H H27A 0.514494 0.426712 0.833385 0.064 Uiso calc 1 . .
H H27B 0.504902 0.285421 0.825727 0.064 Uiso calc 1 . .
C C28 0.3319(6) 0.3635(6) 0.8307(5) 0.0665(18) Uani d 1 . .
H H28A 0.288818 0.439891 0.810204 0.100 Uiso calc 1 . .
H H28B 0.351927 0.352855 0.907560 0.100 Uiso calc 1 . .
H H28C 0.273308 0.300324 0.793714 0.100 Uiso calc 1 . .
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'
Cl Cl 0.1484 0.1585 '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'
S S 0.1246 0.1234 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O5 S1 O4 . . 119.78(18) ?
O5 S1 N3 . . 107.34(17) ?
O4 S1 N3 . . 109.32(18) ?
O5 S1 C17 . . 112.6(2) ?
O4 S1 C17 . . 104.8(2) ?
N3 S1 C17 . . 101.4(3) ?
O5 S1 C17A . . 105.0(3) ?
O4 S1 C17A . . 105.4(2) ?
N3 S1 C17A . . 109.7(3) ?
C22 O7 C23A . . 117.9(7) ?
C22 O7 C23 . . 116.5(6) ?
C26 O9 C27 . . 116.2(3) ?
C25 N3 C21 . . 119.3(3) ?
C25 N3 S1 . . 121.8(3) ?
C21 N3 S1 . . 118.7(2) ?
C11 O2 C12 . . 119.0(6) ?
N2 N1 C1 . . 118.0(4) ?
N2 N1 C8 . . 121.5(5) ?
C1 N1 C8 . . 107.6(5) ?
C14 N2 N1 . . 119.6(5) ?
C14 N2 C10 . . 116.8(5) ?
N1 N2 C10 . . 123.5(5) ?
C2 C1 C6 . . 122.3(5) ?
C2 C1 N1 . . 127.6(4) ?
C6 C1 N1 . . 110.0(5) ?
C1 C2 C3 . . 117.6(6) ?
C1 C2 H2 . . 121.2 ?
C3 C2 H2 . . 121.2 ?
C2 C3 C4 . . 118.5(7) ?
C2 C3 H3 . . 120.7 ?
C4 C3 H3 . . 120.7 ?
C5 C4 C3 . . 122.1(6) ?
C5 C4 H4 . . 118.9 ?
C3 C4 H4 . . 118.9 ?
C6 C5 C4 . . 118.6(7) ?
C6 C5 H5 . . 120.7 ?
C4 C5 H5 . . 120.7 ?
C5 C6 C1 . . 120.8(7) ?
C5 C6 C7 . . 129.8(6) ?
C1 C6 C7 . . 109.4(6) ?
C6 C7 C8 . . 103.8(5) ?
C6 C7 H7A . . 111.0 ?
C8 C7 H7A . . 111.0 ?
C6 C7 H7B . . 111.0 ?
C8 C7 H7B . . 111.0 ?
H7A C7 H7B . . 109.0 ?
C9 C8 N1 . . 111.7(6) ?
C9 C8 C7 . . 116.8(7) ?
N1 C8 C7 . . 102.8(5) ?
C9 C8 H8 . . 108.4 ?
N1 C8 H8 . . 108.4 ?
C7 C8 H8 . . 108.4 ?
C8 C9 H9A . . 109.5 ?
C8 C9 H9B . . 109.5 ?
H9A C9 H9B . . 109.5 ?
C8 C9 H9C . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
C11 C10 N2 . . 124.7(7) ?
C11 C10 H10A . . 106.2 ?
N2 C10 H10A . . 106.2 ?
C11 C10 H10B . . 106.2 ?
N2 C10 H10B . . 106.2 ?
H10A C10 H10B . . 106.4 ?
O3 C11 O2 . . 118.3(7) ?
O3 C11 C10 . . 125.2(8) ?
O2 C11 C10 . . 114.5(5) ?
O2 C12 C13 . . 107.3(7) ?
O2 C12 H12A . . 110.3 ?
C13 C12 H12A . . 110.3 ?
O2 C12 H12B . . 110.3 ?
C13 C12 H12B . . 110.3 ?
H12A C12 H12B . . 108.5 ?
C12 C13 H13A . . 109.5 ?
C12 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
C12 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
O1 C14 N2 . . 119.5(5) ?
O1 C14 C15 . . 119.3(5) ?
N2 C14 C15 . . 120.8(5) ?
C16 C15 C20 . . 120.0 ?
C16 C15 C14 . . 122.1(3) ?
C20 C15 C14 . . 117.9(3) ?
C17 C16 C15 . . 120.0 ?
C17 C16 H16 . . 120.0 ?
C15 C16 H16 . . 120.0 ?
C16 C17 C18 . . 120.0 ?
C16 C17 S1 . . 116.6(3) ?
C18 C17 S1 . . 123.4(3) ?
C17 C18 C19 . . 120.0 ?
C17 C18 Cl1 . . 122.3(2) ?
C19 C18 Cl1 . . 117.7(2) ?
C20 C19 C18 . . 120.0 ?
C20 C19 H19 . . 120.0 ?
C18 C19 H19 . . 120.0 ?
C19 C20 C15 . . 120.0 ?
C19 C20 H20 . . 120.0 ?
C15 C20 H20 . . 120.0 ?
C11A O2A C12A . . 117.3(7) ?
C1A N1A N2A . . 115.3(5) ?
C1A N1A C8A . . 105.9(5) ?
N2A N1A C8A . . 112.7(5) ?
C14A N2A N1A . . 121.3(5) ?
C14A N2A C10A . . 118.6(5) ?
N1A N2A C10A . . 110.5(5) ?
C2A C1A C6A . . 122.2(6) ?
C2A C1A N1A . . 128.4(5) ?
C6A C1A N1A . . 109.1(5) ?
C1A C2A C3A . . 118.1(6) ?
C1A C2A H2A . . 120.9 ?
C3A C2A H2A . . 120.9 ?
C2A C3A C4A . . 118.1(7) ?
C2A C3A H3A . . 121.0 ?
C4A C3A H3A . . 121.0 ?
C5A C4A C3A . . 121.9(7) ?
C5A C4A H4A . . 119.1 ?
C3A C4A H4A . . 119.1 ?
C6A C5A C4A . . 119.3(7) ?
C6A C5A H5A . . 120.4 ?
C4A C5A H5A . . 120.4 ?
C5A C6A C1A . . 120.3(7) ?
C5A C6A C7A . . 130.4(7) ?
C1A C6A C7A . . 109.1(6) ?
C6A C7A C8A . . 103.2(5) ?
C6A C7A H7C . . 111.1 ?
C8A C7A H7C . . 111.1 ?
C6A C7A H7D . . 111.1 ?
C8A C7A H7D . . 111.1 ?
H7C C7A H7D . . 109.1 ?
C9A C8A C7A . . 118.0(7) ?
C9A C8A N1A . . 109.3(6) ?
C7A C8A N1A . . 100.5(5) ?
C9A C8A H8A . . 109.5 ?
C7A C8A H8A . . 109.5 ?
N1A C8A H8A . . 109.5 ?
C8A C9A H9D . . 109.5 ?
C8A C9A H9E . . 109.5 ?
H9D C9A H9E . . 109.5 ?
C8A C9A H9F . . 109.5 ?
H9D C9A H9F . . 109.5 ?
H9E C9A H9F . . 109.5 ?
C11A C10A N2A . . 111.1(6) ?
C11A C10A H10C . . 109.4 ?
N2A C10A H10C . . 109.4 ?
C11A C10A H10D . . 109.4 ?
N2A C10A H10D . . 109.4 ?
H10C C10A H10D . . 108.0 ?
O3A C11A O2A . . 123.3(9) ?
O3A C11A C10A . . 124.2(9) ?
O2A C11A C10A . . 110.7(5) ?
O2A C12A C13A . . 107.1(7) ?
O2A C12A H12C . . 110.3 ?
C13A C12A H12C . . 110.3 ?
O2A C12A H12D . . 110.3 ?
C13A C12A H12D . . 110.3 ?
H12C C12A H12D . . 108.6 ?
C12A C13A H13D . . 109.5 ?
C12A C13A H13E . . 109.5 ?
H13D C13A H13E . . 109.5 ?
C12A C13A H13F . . 109.5 ?
H13D C13A H13F . . 109.5 ?
H13E C13A H13F . . 109.5 ?
O1A C14A N2A . . 123.3(5) ?
O1A C14A C15A . . 120.4(6) ?
N2A C14A C15A . . 116.1(5) ?
C16A C15A C20A . . 120.0 ?
C16A C15A C14A . . 120.7(3) ?
C20A C15A C14A . . 119.2(3) ?
C15A C16A C17A . . 120.0 ?
C15A C16A H16A . . 120.0 ?
C17A C16A H16A . . 120.0 ?
C16A C17A C18A . . 120.0 ?
C16A C17A S1 . . 115.3(3) ?
C18A C17A S1 . . 124.6(3) ?
C19A C18A C17A . . 120.0 ?
C19A C18A Cl1A . . 117.7(3) ?
C17A C18A Cl1A . . 122.3(3) ?
C18A C19A C20A . . 120.0 ?
C18A C19A H19A . . 120.0 ?
C20A C19A H19A . . 120.0 ?
C19A C20A C15A . . 120.0 ?
C19A C20A H20A . . 120.0 ?
C15A C20A H20A . . 120.0 ?
N3 C21 C22 . . 115.5(3) ?
N3 C21 H21A . . 108.4 ?
C22 C21 H21A . . 108.4 ?
N3 C21 H21B . . 108.4 ?
C22 C21 H21B . . 108.4 ?
H21A C21 H21B . . 107.5 ?
O6 C22 O7 . . 125.1(4) ?
O6 C22 C21 . . 121.4(4) ?
O7 C22 C21 . . 113.5(3) ?
O7 C23 C24 . . 108.4(8) ?
O7 C23 H23A . . 110.0 ?
C24 C23 H23A . . 110.0 ?
O7 C23 H23B . . 110.0 ?
C24 C23 H23B . . 110.0 ?
H23A C23 H23B . . 108.4 ?
C23 C24 H24A . . 109.5 ?
C23 C24 H24B . . 109.5 ?
H24A C24 H24B . . 109.5 ?
C23 C24 H24C . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
O7 C23A C24A . . 102.2(8) ?
O7 C23A H23C . . 111.3 ?
C24A C23A H23C . . 111.3 ?
O7 C23A H23D . . 111.3 ?
C24A C23A H23D . . 111.3 ?
H23C C23A H23D . . 109.2 ?
C23A C24A H24D . . 109.5 ?
C23A C24A H24E . . 109.5 ?
H24D C24A H24E . . 109.5 ?
C23A C24A H24F . . 109.5 ?
H24D C24A H24F . . 109.5 ?
H24E C24A H24F . . 109.5 ?
N3 C25 C26 . . 112.3(3) ?
N3 C25 H25A . . 109.1 ?
C26 C25 H25A . . 109.1 ?
N3 C25 H25B . . 109.1 ?
C26 C25 H25B . . 109.1 ?
H25A C25 H25B . . 107.9 ?
O8 C26 O9 . . 124.6(4) ?
O8 C26 C25 . . 125.6(4) ?
O9 C26 C25 . . 109.7(3) ?
O9 C27 C28 . . 106.9(4) ?
O9 C27 H27A . . 110.3 ?
C28 C27 H27A . . 110.3 ?
O9 C27 H27B . . 110.3 ?
C28 C27 H27B . . 110.3 ?
H27A C27 H27B . . 108.6 ?
C27 C28 H28A . . 109.5 ?
C27 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
C27 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 O5 . 1.421(3) ?
S1 O4 . 1.424(3) ?
S1 N3 . 1.613(3) ?
S1 C17 . 1.784(3) ?
S1 C17A . 1.789(3) ?
O6 C22 . 1.213(5) ?
O7 C22 . 1.324(5) ?
O7 C23A . 1.462(6) ?
O7 C23 . 1.462(6) ?
O8 C26 . 1.184(5) ?
O9 C26 . 1.331(5) ?
O9 C27 . 1.454(6) ?
N3 C25 . 1.457(5) ?
N3 C21 . 1.463(5) ?
Cl1 C18 . 1.735(3) ?
O1 C14 . 1.223(7) ?
O2 C11 . 1.361(9) ?
O2 C12 . 1.463(10) ?
O3 C11 . 1.233(7) ?
N1 N2 . 1.403(6) ?
N1 C1 . 1.410(6) ?
N1 C8 . 1.517(7) ?
N2 C14 . 1.344(7) ?
N2 C10 . 1.518(7) ?
C1 C2 . 1.384(7) ?
C1 C6 . 1.388(7) ?
C2 C3 . 1.395(7) ?
C2 H2 . 0.9500 ?
C3 C4 . 1.429(11) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.364(12) ?
C4 H4 . 0.9500 ?
C5 C6 . 1.358(11) ?
C5 H5 . 0.9500 ?
C6 C7 . 1.508(10) ?
C7 C8 . 1.522(11) ?
C7 H7A . 0.9900 ?
C7 H7B . 0.9900 ?
C8 C9 . 1.505(10) ?
C8 H8 . 1.0000 ?
C9 H9A . 0.9800 ?
C9 H9B . 0.9800 ?
C9 H9C . 0.9800 ?
C10 C11 . 1.431(11) ?
C10 H10A . 0.9900 ?
C10 H10B . 0.9900 ?
C12 C13 . 1.478(12) ?
C12 H12A . 0.9900 ?
C12 H12B . 0.9900 ?
C13 H13A . 0.9800 ?
C13 H13B . 0.9800 ?
C13 H13C . 0.9800 ?
C14 C15 . 1.515(5) ?
C15 C16 . 1.3900 ?
C15 C20 . 1.3900 ?
C16 C17 . 1.3900 ?
C16 H16 . 0.9500 ?
C17 C18 . 1.3900 ?
C18 C19 . 1.3900 ?
C19 C20 . 1.3900 ?
C19 H19 . 0.9500 ?
C20 H20 . 0.9500 ?
Cl1A C18A . 1.735(3) ?
O1A C14A . 1.221(7) ?
O2A C11A . 1.357(9) ?
O2A C12A . 1.461(10) ?
O3A C11A . 1.211(7) ?
N1A C1A . 1.414(7) ?
N1A N2A . 1.418(7) ?
N1A C8A . 1.535(7) ?
N2A C14A . 1.339(7) ?
N2A C10A . 1.538(7) ?
C1A C2A . 1.382(7) ?
C1A C6A . 1.388(7) ?
C2A C3A . 1.397(7) ?
C2A H2A . 0.9500 ?
C3A C4A . 1.432(12) ?
C3A H3A . 0.9500 ?
C4A C5A . 1.363(12) ?
C4A H4A . 0.9500 ?
C5A C6A . 1.355(11) ?
C5A H5A . 0.9500 ?
C6A C7A . 1.510(10) ?
C7A C8A . 1.520(11) ?
C7A H7C . 0.9900 ?
C7A H7D . 0.9900 ?
C8A C9A . 1.503(10) ?
C8A H8A . 1.0000 ?
C9A H9D . 0.9800 ?
C9A H9E . 0.9800 ?
C9A H9F . 0.9800 ?
C10A C11A . 1.433(11) ?
C10A H10C . 0.9900 ?
C10A H10D . 0.9900 ?
C12A C13A . 1.475(12) ?
C12A H12C . 0.9900 ?
C12A H12D . 0.9900 ?
C13A H13D . 0.9800 ?
C13A H13E . 0.9800 ?
C13A H13F . 0.9800 ?
C14A C15A . 1.520(5) ?
C15A C16A . 1.3900 ?
C15A C20A . 1.3900 ?
C16A C17A . 1.3900 ?
C16A H16A . 0.9500 ?
C17A C18A . 1.3900 ?
C18A C19A . 1.3900 ?
C19A C20A . 1.3900 ?
C19A H19A . 0.9500 ?
C20A H20A . 0.9500 ?
C21 C22 . 1.517(5) ?
C21 H21A . 0.9900 ?
C21 H21B . 0.9900 ?
C23 C24 . 1.526(11) ?
C23 H23A . 0.9900 ?
C23 H23B . 0.9900 ?
C24 H24A . 0.9800 ?
C24 H24B . 0.9800 ?
C24 H24C . 0.9800 ?
C23A C24A . 1.525(11) ?
C23A H23C . 0.9900 ?
C23A H23D . 0.9900 ?
C24A H24D . 0.9800 ?
C24A H24E . 0.9800 ?
C24A H24F . 0.9800 ?
C25 C26 . 1.508(6) ?
C25 H25A . 0.9900 ?
C25 H25B . 0.9900 ?
C27 C28 . 1.505(7) ?
C27 H27A . 0.9900 ?
C27 H27B . 0.9900 ?
C28 H28A . 0.9800 ?
C28 H28B . 0.9800 ?
C28 H28C . 0.9800 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C2 H2 O2 . 0.95 2.37 3.198(13) 145 yes
C4 H4 O9 1_655 0.95 2.48 3.262(8) 139 y
C10 H10A Cl1 1_655 0.99 2.88 3.708(11) 141 yes
C24 H24A Cl1 . 0.98 2.86 3.51(2) 124 yes
C25 H25A O5 2_646 0.99 2.41 3.100(5) 126 yes
C27 H27B Cg4 2_646 0.99 2.92 3.742(7) 141 y
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O5 S1 N3 C25 . . . . 3.4(3) ?
O4 S1 N3 C25 . . . . 134.7(3) ?
C17 S1 N3 C25 . . . . -114.9(3) ?
C17A S1 N3 C25 . . . . -110.1(4) ?
O5 S1 N3 C21 . . . . -171.8(3) ?
O4 S1 N3 C21 . . . . -40.4(3) ?
C17 S1 N3 C21 . . . . 69.9(4) ?
C17A S1 N3 C21 . . . . 74.7(4) ?
C1 N1 N2 C14 . . . . -125.3(8) ?
C8 N1 N2 C14 . . . . 98.0(8) ?
C1 N1 N2 C10 . . . . 56.6(11) ?
C8 N1 N2 C10 . . . . -80.0(9) ?
N2 N1 C1 C2 . . . . 24(2) ?
C8 N1 C1 C2 . . . . 166.5(17) ?
N2 N1 C1 C6 . . . . -159.4(8) ?
C8 N1 C1 C6 . . . . -17.3(11) ?
C6 C1 C2 C3 . . . . 2(3) ?
N1 C1 C2 C3 . . . . 177.6(14) ?
C1 C2 C3 C4 . . . . -2(3) ?
C2 C3 C4 C5 . . . . 1.9(18) ?
C3 C4 C5 C6 . . . . -1.7(14) ?
C4 C5 C6 C1 . . . . 1.5(15) ?
C4 C5 C6 C7 . . . . -178.3(8) ?
C2 C1 C6 C5 . . . . -2(2) ?
N1 C1 C6 C5 . . . . -178.1(9) ?
C2 C1 C6 C7 . . . . 178.3(16) ?
N1 C1 C6 C7 . . . . 1.8(12) ?
C5 C6 C7 C8 . . . . -166.1(9) ?
C1 C6 C7 C8 . . . . 14.1(10) ?
N2 N1 C8 C9 . . . . -68.4(8) ?
C1 N1 C8 C9 . . . . 151.1(8) ?
N2 N1 C8 C7 . . . . 165.6(6) ?
C1 N1 C8 C7 . . . . 25.1(8) ?
C6 C7 C8 C9 . . . . -145.6(7) ?
C6 C7 C8 N1 . . . . -22.9(7) ?
C14 N2 C10 C11 . . . . 54.6(11) ?
N1 N2 C10 C11 . . . . -127.3(7) ?
C12 O2 C11 O3 . . . . 1.3(12) ?
C12 O2 C11 C10 . . . . 166.1(8) ?
N2 C10 C11 O3 . . . . -156.4(8) ?
N2 C10 C11 O2 . . . . 40.0(10) ?
C11 O2 C12 C13 . . . . -164.7(8) ?
N1 N2 C14 O1 . . . . -162.5(7) ?
C10 N2 C14 O1 . . . . 15.7(11) ?
N1 N2 C14 C15 . . . . 24.8(10) ?
C10 N2 C14 C15 . . . . -157.0(7) ?
O1 C14 C15 C16 . . . . -143.7(6) ?
N2 C14 C15 C16 . . . . 29.1(9) ?
O1 C14 C15 C20 . . . . 35.0(9) ?
N2 C14 C15 C20 . . . . -152.3(6) ?
C20 C15 C16 C17 . . . . 0.0 ?
C14 C15 C16 C17 . . . . 178.6(6) ?
C15 C16 C17 C18 . . . . 0.0 ?
C15 C16 C17 S1 . . . . -179.3(5) ?
O5 S1 C17 C16 . . . . 134.0(3) ?
O4 S1 C17 C16 . . . . 2.2(4) ?
N3 S1 C17 C16 . . . . -111.6(3) ?
O5 S1 C17 C18 . . . . -45.2(4) ?
O4 S1 C17 C18 . . . . -177.1(3) ?
N3 S1 C17 C18 . . . . 69.2(4) ?
C16 C17 C18 C19 . . . . 0.0 ?
S1 C17 C18 C19 . . . . 179.2(5) ?
C16 C17 C18 Cl1 . . . . 179.8(8) ?
S1 C17 C18 Cl1 . . . . -1.0(8) ?
C17 C18 C19 C20 . . . . 0.0 ?
Cl1 C18 C19 C20 . . . . -179.8(8) ?
C18 C19 C20 C15 . . . . 0.0 ?
C16 C15 C20 C19 . . . . 0.0 ?
C14 C15 C20 C19 . . . . -178.7(6) ?
C1A N1A N2A C14A . . . . -135.0(9) ?
C8A N1A N2A C14A . . . . 103.1(8) ?
C1A N1A N2A C10A . . . . 79.2(10) ?
C8A N1A N2A C10A . . . . -42.7(8) ?
N2A N1A C1A C2A . . . . 35(2) ?
C8A N1A C1A C2A . . . . 160(2) ?
N2A N1A C1A C6A . . . . -150.5(9) ?
C8A N1A C1A C6A . . . . -25.1(12) ?
C6A C1A C2A C3A . . . . -3(3) ?
N1A C1A C2A C3A . . . . 171.0(16) ?
C1A C2A C3A C4A . . . . 2(3) ?
C2A C3A C4A C5A . . . . -2(2) ?
C3A C4A C5A C6A . . . . 2.7(18) ?
C4A C5A C6A C1A . . . . -3.8(17) ?
C4A C5A C6A C7A . . . . -178.2(10) ?
C2A C1A C6A C5A . . . . 4(2) ?
N1A C1A C6A C5A . . . . -171.0(10) ?
C2A C1A C6A C7A . . . . 179.6(19) ?
N1A C1A C6A C7A . . . . 4.6(14) ?
C5A C6A C7A C8A . . . . -167.4(10) ?
C1A C6A C7A C8A . . . . 17.7(12) ?
C6A C7A C8A C9A . . . . -149.1(7) ?
C6A C7A C8A N1A . . . . -30.5(8) ?
C1A N1A C8A C9A . . . . 159.4(9) ?
N2A N1A C8A C9A . . . . -73.6(8) ?
C1A N1A C8A C7A . . . . 34.5(8) ?
N2A N1A C8A C7A . . . . 161.6(6) ?
C14A N2A C10A C11A . . . . 76.9(10) ?
N1A N2A C10A C11A . . . . -136.3(7) ?
C12A O2A C11A O3A . . . . -8.4(14) ?
C12A O2A C11A C10A . . . . -173.8(9) ?
N2A C10A C11A O3A . . . . -157.4(9) ?
N2A C10A C11A O2A . . . . 7.9(11) ?
C11A O2A C12A C13A . . . . -171.3(10) ?
N1A N2A C14A O1A . . . . -161.4(9) ?
C10A N2A C14A O1A . . . . -18.3(13) ?
N1A N2A C14A C15A . . . . 22.1(11) ?
C10A N2A C14A C15A . . . . 165.3(7) ?
O1A C14A C15A C16A . . . . -139.4(8) ?
N2A C14A C15A C16A . . . . 37.2(10) ?
O1A C14A C15A C20A . . . . 39.4(11) ?
N2A C14A C15A C20A . . . . -144.1(6) ?
C20A C15A C16A C17A . . . . 0.0 ?
C14A C15A C16A C17A . . . . 178.7(7) ?
C15A C16A C17A C18A . . . . 0.0 ?
C15A C16A C17A S1 . . . . 176.6(6) ?
O5 S1 C17A C16A . . . . 133.4(4) ?
O4 S1 C17A C16A . . . . 6.0(5) ?
N3 S1 C17A C16A . . . . -111.6(4) ?
O5 S1 C17A C18A . . . . -50.2(5) ?
O4 S1 C17A C18A . . . . -177.6(4) ?
N3 S1 C17A C18A . . . . 64.8(5) ?
C16A C17A C18A C19A . . . . 0.0 ?
S1 C17A C18A C19A . . . . -176.2(6) ?
C16A C17A C18A Cl1A . . . . 179.1(10) ?
S1 C17A C18A Cl1A . . . . 2.9(10) ?
C17A C18A C19A C20A . . . . 0.0 ?
Cl1A C18A C19A C20A . . . . -179.2(10) ?
C18A C19A C20A C15A . . . . 0.0 ?
C16A C15A C20A C19A . . . . 0.0 ?
C14A C15A C20A C19A . . . . -178.7(7) ?
C25 N3 C21 C22 . . . . 78.8(4) ?
S1 N3 C21 C22 . . . . -105.9(4) ?
C23A O7 C22 O6 . . . . -5.5(10) ?
C23 O7 C22 O6 . . . . 9.4(9) ?
C23A O7 C22 C21 . . . . 176.0(9) ?
C23 O7 C22 C21 . . . . -169.2(8) ?
N3 C21 C22 O6 . . . . -179.2(4) ?
N3 C21 C22 O7 . . . . -0.5(5) ?
C22 O7 C23 C24 . . . . 177.1(10) ?
C22 O7 C23A C24A . . . . 131.8(11) ?
C21 N3 C25 C26 . . . . 74.6(4) ?
S1 N3 C25 C26 . . . . -100.5(3) ?
C27 O9 C26 O8 . . . . 4.1(7) ?
C27 O9 C26 C25 . . . . -173.5(4) ?
N3 C25 C26 O8 . . . . 5.9(6) ?
N3 C25 C26 O9 . . . . -176.5(3) ?
C26 O9 C27 C28 . . . . 168.9(4) ?
