#------------------------------------------------------------------------------
#$Date: 2015-08-28 16:15:16 +0300 (Fri, 28 Aug 2015) $
#$Revision: 153772 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/76/7117678.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_7117678
loop_
_publ_author_name
'Santosh J. Gharpure'
'V. Prasath'
'Vinod Kumar'
_publ_section_title
;
 Stereoselective synthesis of 2,3-disubstituted indoline, pyrrolidine and
 cyclic ether-fused 1,2-dihydroquinoline derivatives using alkyne iminium
 ion cyclization of vinylogous carbamates: switch of regioselectivity
 using an internal hydroxy group as a nucleophile
;
_journal_name_full               Chem.Commun.
_journal_page_first              13623
_journal_paper_doi               10.1039/C5cc05292K
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C27 H27 N O5 S'
_chemical_formula_sum            'C27 H27 N O5 S'
_chemical_formula_weight         477.57
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2015-06-25 deposited with the CCDC.
2015-07-20 downloaded from the CCDC.
;
_cell_angle_alpha                99.142(9)
_cell_angle_beta                 109.67(4)
_cell_angle_gamma                102.46(2)
_cell_formula_units_Z            2
_cell_length_a                   9.687(13)
_cell_length_b                   10.731(8)
_cell_length_c                   12.624(12)
_cell_measurement_reflns_used    1251
_cell_measurement_temperature    100
_cell_measurement_theta_max      68.70
_cell_measurement_theta_min      7.00
_cell_volume                     1168(2)
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b28'
_computing_data_collection
'CrystalClear-SM Expert 2.1 b28 (Rigaku, 2013)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b28'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.1085
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8748
_diffrn_reflns_theta_full        65.00
_diffrn_reflns_theta_max         65.00
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.561
_exptl_absorpt_correction_T_max  0.732
_exptl_absorpt_correction_T_min  0.489
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             504.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.460
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     307
_refine_ls_number_reflns         3834
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0524
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0741P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1549
_reflns_number_gt                2759
_reflns_number_total             3835
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c5cc05292k2.cif
_cod_data_source_block           SJG-VPS-NTS-CYS-4
_cod_original_cell_volume        1168(3)
_cod_database_code               7117678
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -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
S1 S 0.34278(8) 0.85509(7) 0.21843(6) 0.0177(3) Uani 1.0 2 d . . .
O2 O 0.3211(3) 0.9392(2) 0.14064(16) 0.0229(5) Uani 1.0 2 d . . .
O3 O 0.5563(2) 0.7597(2) 0.64934(16) 0.0189(5) Uani 1.0 2 d . . .
O4 O 0.6572(3) 0.6029(2) 0.26072(16) 0.0223(5) Uani 1.0 2 d . . .
O5 O 0.2687(2) 0.8553(2) 0.29943(16) 0.0217(5) Uani 1.0 2 d . . .
O6 O 0.6541(3) 0.6585(3) 0.53462(18) 0.0276(6) Uani 1.0 2 d . . .
N8 N 0.5283(3) 0.8959(3) 0.29740(19) 0.0175(6) Uani 1.0 2 d . . .
C1 C 0.1467(4) 0.2940(4) -0.0705(3) 0.0294(8) Uani 1.0 2 d . . .
C2 C 0.1969(4) 0.4326(4) 0.0038(3) 0.0244(7) Uani 1.0 2 d . . .
C3 C 0.1492(4) 0.4643(3) 0.0939(3) 0.0222(7) Uani 1.0 2 d . . .
C4 C 0.1956(4) 0.5921(4) 0.1612(3) 0.0219(7) Uani 1.0 2 d . . .
C5 C 0.2895(4) 0.6907(3) 0.1363(3) 0.0202(7) Uani 1.0 2 d . . .
C6 C 0.3396(4) 0.6613(4) 0.0466(3) 0.0221(7) Uani 1.0 2 d . . .
C7 C 0.2946(4) 0.5332(4) -0.0181(3) 0.0253(8) Uani 1.0 2 d . . .
C8 C 0.9295(4) 0.5352(3) 0.3403(3) 0.0204(7) Uani 1.0 2 d . . .
C9 C 1.0655(4) 0.5029(4) 0.3815(3) 0.0225(7) Uani 1.0 2 d . . .
C10 C 1.1946(4) 0.5954(4) 0.4696(3) 0.0224(7) Uani 1.0 2 d . . .
C11 C 1.1837(4) 0.7175(4) 0.5157(3) 0.0236(7) Uani 1.0 2 d . . .
C12 C 1.0478(4) 0.7494(3) 0.4759(3) 0.0205(7) Uani 1.0 2 d . . .
C13 C 0.9181(4) 0.6579(3) 0.3867(3) 0.0198(7) Uani 1.0 2 d . . .
C14 C 0.7670(4) 0.6847(3) 0.3395(3) 0.0181(7) Uani 1.0 2 d . . .
C15 C 0.7487(3) 0.8191(3) 0.3859(3) 0.0158(7) Uani 1.0 2 d . . .
C16 C 0.7778(4) 0.9102(3) 0.3107(3) 0.0176(7) Uani 1.0 2 d . . .
C17 C 0.9092(3) 0.9567(3) 0.2900(3) 0.0185(7) Uani 1.0 2 d . . .
C18 C 0.9077(4) 1.0360(3) 0.2122(3) 0.0206(7) Uani 1.0 2 d . . .
C19 C 0.7733(4) 1.0660(4) 0.1562(3) 0.0260(8) Uani 1.0 2 d . . .
C20 C 0.6416(4) 1.0227(4) 0.1770(3) 0.0239(7) Uani 1.0 2 d . . .
C21 C 0.6442(3) 0.9447(3) 0.2551(3) 0.0169(7) Uani 1.0 2 d . . .
C22 C 1.0486(4) 1.0879(4) 0.1878(3) 0.0318(8) Uani 1.0 2 d . . .
C23 C 0.5816(3) 0.8071(3) 0.3750(3) 0.0175(7) Uani 1.0 2 d . . .
C24 C 0.5678(4) 0.8461(3) 0.4916(3) 0.0190(7) Uani 1.0 2 d . . .
C25 C 0.5987(3) 0.7445(3) 0.5585(3) 0.0179(7) Uani 1.0 2 d . . .
C26 C 0.5755(4) 0.6619(3) 0.7176(3) 0.0217(7) Uani 1.0 2 d . . .
C27 C 0.5320(4) 0.7051(4) 0.8192(3) 0.0253(8) Uani 1.0 2 d . . .
H1A H 0.2356 0.2709 -0.0789 0.0353 Uiso 1.0 2 calc R . .
H1B H 0.0714 0.2880 -0.1473 0.0353 Uiso 1.0 2 calc R . .
H1C H 0.1003 0.2329 -0.0336 0.0353 Uiso 1.0 2 calc R . .
H3 H 0.0834 0.3969 0.1098 0.0266 Uiso 1.0 2 calc R . .
H4 H 0.1636 0.6122 0.2236 0.0263 Uiso 1.0 2 calc R . .
H6 H 0.4043 0.7291 0.0303 0.0265 Uiso 1.0 2 calc R . .
H7 H 0.3302 0.5126 -0.0784 0.0303 Uiso 1.0 2 calc R . .
H8 H 0.8427 0.4729 0.2796 0.0244 Uiso 1.0 2 calc R . .
H9 H 1.0712 0.4185 0.3502 0.0270 Uiso 1.0 2 calc R . .
H10 H 1.2889 0.5748 0.4974 0.0268 Uiso 1.0 2 calc R . .
H11 H 1.2710 0.7800 0.5757 0.0283 Uiso 1.0 2 calc R . .
H12 H 1.0420 0.8332 0.5087 0.0246 Uiso 1.0 2 calc R . .
H15 H 0.8215 0.8583 0.4686 0.0190 Uiso 1.0 2 calc R . .
H17 H 0.9998 0.9345 0.3286 0.0222 Uiso 1.0 2 calc R . .
H19 H 0.7716 1.1180 0.1018 0.0312 Uiso 1.0 2 calc R . .
H20 H 0.5516 1.0458 0.1387 0.0287 Uiso 1.0 2 calc R . .
H22A H 1.0791 1.0137 0.1562 0.0382 Uiso 1.0 2 calc R . .
H22B H 1.1322 1.1426 0.2601 0.0382 Uiso 1.0 2 calc R . .
H22C H 1.0260 1.1410 0.1313 0.0382 Uiso 1.0 2 calc R . .
H23 H 0.5173 0.7140 0.3352 0.0210 Uiso 1.0 2 calc R . .
H24A H 0.6422 0.9331 0.5367 0.0228 Uiso 1.0 2 calc R . .
H24B H 0.4636 0.8534 0.4788 0.0228 Uiso 1.0 2 calc R . .
H26A H 0.6830 0.6590 0.7456 0.0260 Uiso 1.0 2 calc R . .
H26B H 0.5081 0.5731 0.6699 0.0260 Uiso 1.0 2 calc R . .
H27A H 0.4275 0.7126 0.7900 0.0303 Uiso 1.0 2 calc R . .
H27B H 0.6031 0.7909 0.8678 0.0303 Uiso 1.0 2 calc R . .
H27C H 0.5373 0.6398 0.8655 0.0303 Uiso 1.0 2 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 0.0181 0.0091
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.3331 0.5567
;
International Tables for Crystallography
(1992, 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_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
O2 S1 O5 119.91(16) yes . . .
O2 S1 N8 107.26(14) yes . . .
O2 S1 C5 108.83(15) yes . . .
O5 S1 N8 105.96(15) yes . . .
O5 S1 C5 107.29(15) yes . . .
N8 S1 C5 106.93(15) yes . . .
C25 O3 C26 115.9(3) yes . . .
S1 N8 C21 123.4(2) yes . . .
S1 N8 C23 116.62(19) yes . . .
C21 N8 C23 109.0(3) yes . . .
C1 C2 C3 121.8(3) yes . . .
C1 C2 C7 119.6(4) yes . . .
C3 C2 C7 118.6(3) yes . . .
C2 C3 C4 121.3(4) yes . . .
C3 C4 C5 119.1(4) yes . . .
S1 C5 C4 119.2(3) yes . . .
S1 C5 C6 120.1(3) yes . . .
C4 C5 C6 120.7(3) yes . . .
C5 C6 C7 119.4(4) yes . . .
C2 C7 C6 120.8(4) yes . . .
C9 C8 C13 121.0(3) yes . . .
C8 C9 C10 119.6(4) yes . . .
C9 C10 C11 119.5(4) yes . . .
C10 C11 C12 121.0(3) yes . . .
C11 C12 C13 120.0(4) yes . . .
C8 C13 C12 118.8(3) yes . . .
C8 C13 C14 118.0(3) yes . . .
C12 C13 C14 123.2(3) yes . . .
O4 C14 C13 121.1(3) yes . . .
O4 C14 C15 118.7(3) yes . . .
C13 C14 C15 120.2(2) yes . . .
C14 C15 C16 109.2(3) yes . . .
C14 C15 C23 111.5(3) yes . . .
C16 C15 C23 104.9(3) yes . . .
C15 C16 C17 129.7(3) yes . . .
C15 C16 C21 110.1(3) yes . . .
C17 C16 C21 120.2(3) yes . . .
C16 C17 C18 119.7(3) yes . . .
C17 C18 C19 118.9(4) yes . . .
C17 C18 C22 121.0(3) yes . . .
C19 C18 C22 120.1(4) yes . . .
C18 C19 C20 122.3(4) yes . . .
C19 C20 C21 118.5(3) yes . . .
N8 C21 C16 110.4(3) yes . . .
N8 C21 C20 129.2(3) yes . . .
C16 C21 C20 120.3(3) yes . . .
N8 C23 C15 105.0(3) yes . . .
N8 C23 C24 111.5(3) yes . . .
C15 C23 C24 113.3(2) yes . . .
C23 C24 C25 109.9(3) yes . . .
O3 C25 O6 123.3(3) yes . . .
O3 C25 C24 111.6(3) yes . . .
O6 C25 C24 125.1(3) yes . . .
O3 C26 C27 106.2(3) yes . . .
C2 C1 H1A 109.470 no . . .
C2 C1 H1B 109.470 no . . .
C2 C1 H1C 109.475 no . . .
H1A C1 H1B 109.474 no . . .
H1A C1 H1C 109.468 no . . .
H1B C1 H1C 109.471 no . . .
C2 C3 H3 119.347 no . . .
C4 C3 H3 119.346 no . . .
C3 C4 H4 120.441 no . . .
C5 C4 H4 120.439 no . . .
C5 C6 H6 120.282 no . . .
C7 C6 H6 120.295 no . . .
C2 C7 H7 119.581 no . . .
C6 C7 H7 119.578 no . . .
C9 C8 H8 119.472 no . . .
C13 C8 H8 119.483 no . . .
C8 C9 H9 120.189 no . . .
C10 C9 H9 120.194 no . . .
C9 C10 H10 120.259 no . . .
C11 C10 H10 120.260 no . . .
C10 C11 H11 119.482 no . . .
C12 C11 H11 119.475 no . . .
C11 C12 H12 120.010 no . . .
C13 C12 H12 120.003 no . . .
C14 C15 H15 110.366 no . . .
C16 C15 H15 110.369 no . . .
C23 C15 H15 110.373 no . . .
C16 C17 H17 120.135 no . . .
C18 C17 H17 120.134 no . . .
C18 C19 H19 118.829 no . . .
C20 C19 H19 118.837 no . . .
C19 C20 H20 120.768 no . . .
C21 C20 H20 120.769 no . . .
C18 C22 H22A 109.468 no . . .
C18 C22 H22B 109.478 no . . .
C18 C22 H22C 109.472 no . . .
H22A C22 H22B 109.469 no . . .
H22A C22 H22C 109.469 no . . .
H22B C22 H22C 109.471 no . . .
N8 C23 H23 108.972 no . . .
C15 C23 H23 108.965 no . . .
C24 C23 H23 108.970 no . . .
C23 C24 H24A 109.687 no . . .
C23 C24 H24B 109.687 no . . .
C25 C24 H24A 109.683 no . . .
C25 C24 H24B 109.680 no . . .
H24A C24 H24B 108.177 no . . .
O3 C26 H26A 110.489 no . . .
O3 C26 H26B 110.491 no . . .
C27 C26 H26A 110.496 no . . .
C27 C26 H26B 110.496 no . . .
H26A C26 H26B 108.671 no . . .
C26 C27 H27A 109.471 no . . .
C26 C27 H27B 109.473 no . . .
C26 C27 H27C 109.468 no . . .
H27A C27 H27B 109.476 no . . .
H27A C27 H27C 109.474 no . . .
H27B C27 H27C 109.465 no . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 O2 1.431(3) yes . .
S1 O5 1.433(3) yes . .
S1 N8 1.653(3) yes . .
S1 C5 1.766(4) yes . .
O3 C25 1.339(5) yes . .
O3 C26 1.463(5) yes . .
O4 C14 1.224(3) yes . .
O6 C25 1.211(5) yes . .
N8 C21 1.434(5) yes . .
N8 C23 1.518(5) yes . .
C1 C2 1.505(5) yes . .
C2 C3 1.387(6) yes . .
C2 C7 1.403(5) yes . .
C3 C4 1.382(5) yes . .
C4 C5 1.389(5) yes . .
C5 C6 1.393(5) yes . .
C6 C7 1.375(5) yes . .
C8 C9 1.386(5) yes . .
C8 C13 1.397(5) yes . .
C9 C10 1.401(4) yes . .
C10 C11 1.387(5) yes . .
C11 C12 1.381(5) yes . .
C12 C13 1.405(4) yes . .
C13 C14 1.493(5) yes . .
C14 C15 1.538(5) yes . .
C15 C16 1.514(5) yes . .
C15 C23 1.553(5) yes . .
C16 C17 1.389(5) yes . .
C16 C21 1.408(5) yes . .
C17 C18 1.397(5) yes . .
C18 C19 1.390(5) yes . .
C18 C22 1.509(6) yes . .
C19 C20 1.386(6) yes . .
C20 C21 1.388(5) yes . .
C23 C24 1.523(5) yes . .
C24 C25 1.502(5) yes . .
C26 C27 1.516(6) yes . .
C1 H1A 0.980 no . .
C1 H1B 0.980 no . .
C1 H1C 0.980 no . .
C3 H3 0.950 no . .
C4 H4 0.950 no . .
C6 H6 0.950 no . .
C7 H7 0.950 no . .
C8 H8 0.950 no . .
C9 H9 0.950 no . .
C10 H10 0.950 no . .
C11 H11 0.950 no . .
C12 H12 0.950 no . .
C15 H15 1.000 no . .
C17 H17 0.950 no . .
C19 H19 0.950 no . .
C20 H20 0.950 no . .
C22 H22A 0.980 no . .
C22 H22B 0.980 no . .
C22 H22C 0.980 no . .
C23 H23 1.000 no . .
C24 H24A 0.990 no . .
C24 H24B 0.990 no . .
C26 H26A 0.990 no . .
C26 H26B 0.990 no . .
C27 H27A 0.980 no . .
C27 H27B 0.980 no . .
C27 H27C 0.980 no . .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
S1 C20 3.310(5) no . .
S1 C24 3.433(5) no . .
O2 C6 3.096(5) no . .
O2 C20 2.892(6) no . .
O2 C21 2.956(6) no . .
O4 O6 3.426(5) no . .
O4 C6 3.597(5) no . .
O4 C8 2.788(6) no . .
O4 C16 3.133(5) no . .
O4 C23 2.796(5) no . .
O5 C4 2.875(5) no . .
O5 C23 3.041(6) no . .
O5 C24 3.124(5) no . .
O6 C14 3.041(5) no . .
O6 C15 2.974(5) no . .
O6 C23 2.766(5) no . .
O6 C26 2.661(5) no . .
N8 C6 3.360(4) no . .
N8 C14 3.547(6) no . .
C2 C5 2.779(5) no . .
C3 C6 2.772(5) no . .
C4 C7 2.777(6) no . .
C5 C21 3.560(5) no . .
C5 C23 3.191(5) no . .
C8 C11 2.768(4) no . .
C9 C12 2.789(6) no . .
C10 C13 2.798(6) no . .
C12 C15 3.039(6) no . .
C13 C16 3.411(6) no . .
C14 C17 3.198(5) no . .
C14 C21 3.443(6) no . .
C15 C25 3.113(6) no . .
C16 C19 2.758(5) no . .
C16 C24 3.584(6) no . .
C17 C20 2.808(6) no . .
C18 C21 2.791(6) no . .
C21 C24 3.568(6) no . .
O2 O3 3.519(4) no . 2_676
O2 C19 3.534(6) no . 2_675
O2 C22 3.527(6) no . 1_455
O3 O2 3.519(4) no . 2_676
O3 C10 3.354(5) no . 1_455
O3 C11 3.322(6) no . 1_455
O3 C22 3.533(6) no . 2_776
O4 C7 3.401(5) no . 2_665
O4 C26 3.336(5) no . 2_666
O4 C27 3.222(5) no . 2_666
O5 C11 3.549(5) no . 1_455
O5 C24 3.471(4) no . 2_676
O6 C9 3.489(6) no . 2_766
O6 C10 3.362(5) no . 2_766
C1 C17 3.347(5) no . 2_665
C1 C18 3.545(6) no . 2_665
C2 C4 3.595(7) no . 2_565
C2 C27 3.584(6) no . 2_666
C3 C3 3.390(6) no . 2_565
C3 C26 3.594(6) no . 2_666
C4 C2 3.595(7) no . 2_565
C4 C9 3.594(6) no . 1_455
C7 O4 3.401(5) no . 2_665
C8 C9 3.585(6) no . 2_766
C8 C10 3.385(6) no . 2_766
C9 O6 3.489(6) no . 2_766
C9 C4 3.594(6) no . 1_655
C9 C8 3.585(6) no . 2_766
C10 O3 3.354(5) no . 1_655
C10 O6 3.362(5) no . 2_766
C10 C8 3.385(6) no . 2_766
C10 C25 3.593(7) no . 1_655
C11 O3 3.322(6) no . 1_655
C11 O5 3.549(5) no . 1_655
C17 C1 3.347(5) no . 2_665
C18 C1 3.545(6) no . 2_665
C19 O2 3.534(6) no . 2_675
C22 O2 3.527(6) no . 1_655
C22 O3 3.533(6) no . 2_776
C24 O5 3.471(4) no . 2_676
C25 C10 3.593(7) no . 1_455
C26 O4 3.336(5) no . 2_666
C26 C3 3.594(6) no . 2_666
C27 O4 3.222(5) no . 2_666
C27 C2 3.584(6) no . 2_666
S1 H4 2.8270 no . .
S1 H6 2.8467 no . .
S1 H20 3.0874 no . .
S1 H23 2.7310 no . .
S1 H24B 3.1001 no . .
O2 H6 2.8659 no . .
O2 H20 2.2893 no . .
O3 H24A 2.6733 no . .
O3 H24B 2.4962 no . .
O3 H27A 2.5443 no . .
O3 H27B 2.5933 no . .
O3 H27C 3.2386 no . .
O4 H8 2.4761 no . .
O4 H15 3.1546 no . .
O4 H23 2.3108 no . .
O5 H4 2.4830 no . .
O5 H23 3.0597 no . .
O5 H24B 2.4173 no . .
O6 H15 2.8115 no . .
O6 H23 2.6499 no . .
O6 H24A 2.9706 no . .
O6 H24B 3.0878 no . .
O6 H26A 2.5815 no . .
O6 H26B 2.7049 no . .
N8 H6 3.2321 no . .
N8 H15 3.0881 no . .
N8 H20 2.7967 no . .
N8 H24A 2.7728 no . .
N8 H24B 2.6494 no . .
C1 H3 2.6839 no . .
C1 H7 2.6585 no . .
C2 H4 3.2701 no . .
C2 H6 3.2747 no . .
C3 H1A 3.2102 no . .
C3 H1B 3.0708 no . .
C3 H1C 2.5869 no . .
C3 H7 3.2567 no . .
C4 H6 3.2743 no . .
C4 H23 2.9944 no . .
C5 H3 3.2462 no . .
C5 H7 3.2488 no . .
C5 H23 2.6583 no . .
C6 H4 3.2758 no . .
C6 H23 3.3551 no . .
C7 H1A 2.6760 no . .
C7 H1B 2.8403 no . .
C7 H1C 3.3022 no . .
C7 H3 3.2578 no . .
C8 H10 3.2675 no . .
C8 H12 3.2722 no . .
C9 H11 3.2652 no . .
C10 H8 3.2649 no . .
C10 H12 3.2643 no . .
C11 H9 3.2673 no . .
C12 H8 3.2703 no . .
C12 H10 3.2649 no . .
C12 H15 2.6808 no . .
C12 H17 2.9344 no . .
C13 H9 3.2781 no . .
C13 H11 3.2684 no . .
C13 H15 2.7169 no . .
C13 H17 3.1696 no . .
C14 H8 2.6124 no . .
C14 H12 2.7306 no . .
C14 H17 3.1638 no . .
C14 H23 2.4889 no . .
C15 H12 2.6974 no . .
C15 H17 2.8540 no . .
C15 H24A 2.7043 no . .
C15 H24B 3.4086 no . .
C16 H12 3.2781 no . .
C16 H20 3.2874 no . .
C16 H23 3.0553 no . .
C16 H24A 3.5168 no . .
C17 H12 3.2464 no . .
C17 H15 2.9284 no . .
C17 H19 3.2544 no . .
C17 H22A 2.7753 no . .
C17 H22B 2.7777 no . .
C17 H22C 3.3210 no . .
C18 H20 3.2864 no . .
C19 H17 3.2616 no . .
C19 H22A 3.1324 no . .
C19 H22B 3.1368 no . .
C19 H22C 2.5479 no . .
C20 H6 3.2854 no . .
C21 H6 3.1562 no . .
C21 H15 3.0717 no . .
C21 H17 3.2841 no . .
C21 H19 3.2386 no . .
C21 H23 2.9967 no . .
C21 H24A 3.5836 no . .
C22 H17 2.6924 no . .
C22 H19 2.6473 no . .
C24 H15 2.5480 no . .
C25 H15 2.8976 no . .
C25 H23 2.6037 no . .
C25 H26A 2.6077 no . .
C25 H26B 2.6613 no . .
H1A H3 3.4457 no . .
H1A H7 2.5555 no . .
H1B H3 3.2238 no . .
H1B H7 2.8478 no . .
H1C H3 2.3896 no . .
H1C H7 3.5770 no . .
H3 H4 2.3295 no . .
H4 H23 3.0924 no . .
H6 H7 2.3235 no . .
H6 H20 3.2514 no . .
H8 H9 2.3307 no . .
H9 H10 2.3574 no . .
H10 H11 2.3336 no . .
H11 H12 2.3232 no . .
H12 H15 2.1115 no . .
H12 H17 2.6211 no . .
H15 H17 2.9462 no . .
H15 H23 2.7890 no . .
H15 H24A 2.4059 no . .
H15 H24B 3.5018 no . .
H17 H22A 2.7352 no . .
H17 H22B 2.7386 no . .
H19 H20 2.3299 no . .
H19 H22A 3.3022 no . .
H19 H22B 3.3167 no . .
H19 H22C 2.3161 no . .
H23 H24A 2.8752 no . .
H23 H24B 2.4297 no . .
H26A H27A 2.8668 no . .
H26A H27B 2.3592 no . .
H26A H27C 2.3958 no . .
H26B H27A 2.3941 no . .
H26B H27B 2.8670 no . .
H26B H27C 2.3608 no . .
S1 H22A 3.3150 no . 1_455
S1 H24A 3.4730 no . 2_676
O2 H19 2.8047 no . 2_675
O2 H22A 2.6908 no . 1_455
O2 H22B 3.5946 no . 1_455
O2 H27B 2.8596 no . 2_676
O3 H10 2.7486 no . 1_455
O3 H11 2.6733 no . 1_455
O3 H22B 2.7281 no . 2_776
O4 H1A 3.1880 no . 2_665
O4 H1B 3.4744 no . 2_665
O4 H7 2.4896 no . 2_665
O4 H26B 2.6580 no . 2_666
O4 H27A 3.2100 no . 2_666
O4 H27C 2.7231 no . 2_666
O5 H1B 3.0862 no . 2_565
O5 H17 3.0243 no . 1_455
O5 H22A 3.1021 no . 1_455
O5 H24A 2.5763 no . 2_676
O6 H9 2.9328 no . 2_766
O6 H10 3.3042 no . 1_455
O6 H10 2.6759 no . 2_766
O6 H22B 2.8781 no . 2_776
O6 H26B 2.9758 no . 2_666
N8 H11 3.4136 no . 2_776
N8 H24A 3.5908 no . 2_676
N8 H24B 3.5456 no . 2_676
C1 H4 3.4349 no . 2_565
C1 H17 3.3897 no . 2_665
C1 H22A 3.3185 no . 2_665
C1 H27B 3.2814 no . 2_666
C1 H27C 3.1175 no . 2_666
C2 H4 3.5718 no . 2_565
C2 H26A 3.3664 no . 2_666
C2 H27C 2.8929 no . 2_666
C3 H3 3.5607 no . 2_565
C3 H22C 3.5764 no . 1_445
C3 H26A 2.8385 no . 2_666
C3 H27C 3.3664 no . 2_666
C4 H1B 3.0947 no . 2_565
C4 H26A 3.3864 no . 2_666
C5 H1B 3.5989 no . 2_565
C6 H19 3.3809 no . 2_675
C6 H27C 3.4516 no . 1_554
C7 H7 3.5937 no . 2_665
C7 H8 3.0997 no . 2_665
C7 H27C 3.2694 no . 1_554
C7 H27C 3.1843 no . 2_666
C8 H1B 3.3163 no . 2_665
C8 H4 3.1337 no . 1_655
C8 H7 3.2911 no . 2_665
C8 H10 3.5599 no . 2_766
C8 H27A 3.5425 no . 2_666
C9 H3 3.5126 no . 1_655
C9 H4 2.7902 no . 1_655
C10 H4 3.0548 no . 1_655
C10 H8 3.4773 no . 2_766
C10 H24B 3.3236 no . 1_655
C10 H26B 3.3186 no . 1_655
C11 H8 3.5793 no . 2_766
C11 H24B 3.0100 no . 1_655
C11 H27A 3.4896 no . 1_655
C12 H9 3.3852 no . 2_766
C13 H1B 3.1970 no . 2_665
C13 H9 3.5186 no . 2_766
C14 H1A 3.3903 no . 2_665
C14 H1B 3.3179 no . 2_665
C14 H7 3.3271 no . 2_665
C14 H26B 3.3576 no . 2_666
C16 H1A 3.1912 no . 2_665
C16 H1B 3.5899 no . 2_665
C16 H11 3.5985 no . 2_776
C16 H12 3.0133 no . 2_776
C17 H1A 2.9950 no . 2_665
C17 H1B 3.0182 no . 2_665
C17 H1C 3.4996 no . 2_665
C17 H12 2.9461 no . 2_776
C17 H15 3.2445 no . 2_776
C18 H1A 3.2099 no . 2_665
C18 H1B 3.5093 no . 2_665
C18 H1C 3.3370 no . 2_665
C18 H12 3.4059 no . 2_776
C19 H1A 3.5668 no . 2_665
C19 H27A 3.5007 no . 2_676
C20 H11 3.2076 no . 2_776
C20 H27A 3.0533 no . 2_676
C20 H27B 3.3832 no . 2_676
C21 H1A 3.5957 no . 2_665
C21 H11 3.1190 no . 2_776
C21 H12 3.5108 no . 2_776
C22 H1C 3.5312 no . 1_665
C22 H1C 3.3993 no . 2_665
C22 H3 3.5855 no . 1_665
C22 H26A 3.0988 no . 2_776
C24 H10 3.5485 no . 1_455
C24 H11 3.3639 no . 1_455
C24 H22B 3.4466 no . 2_776
C24 H24A 3.4264 no . 2_676
C24 H24B 3.2785 no . 2_676
C25 H10 2.9247 no . 1_455
C25 H11 3.3504 no . 1_455
C25 H22B 2.6915 no . 2_776
C26 H3 3.5429 no . 2_666
C26 H10 3.0276 no . 1_455
C26 H11 3.5059 no . 1_455
C26 H22B 3.0353 no . 2_776
C27 H1A 3.2243 no . 2_666
C27 H1C 3.5171 no . 2_666
C27 H6 3.2914 no . 1_556
C27 H7 3.2505 no . 1_556
C27 H8 3.4033 no . 2_666
C27 H11 3.5938 no . 1_455
C27 H20 2.9760 no . 2_676
H1A O4 3.1880 no . 2_665
H1A C14 3.3903 no . 2_665
H1A C16 3.1912 no . 2_665
H1A C17 2.9950 no . 2_665
H1A C18 3.2099 no . 2_665
H1A C19 3.5668 no . 2_665
H1A C21 3.5957 no . 2_665
H1A C27 3.2243 no . 2_666
H1A H6 3.3326 no . 2_665
H1A H17 3.2831 no . 2_665
H1A H22A 3.5508 no . 2_665
H1A H27B 2.8613 no . 2_666
H1A H27C 2.7011 no . 2_666
H1B O4 3.4744 no . 2_665
H1B O5 3.0862 no . 2_565
H1B C4 3.0947 no . 2_565
H1B C5 3.5989 no . 2_565
H1B C8 3.3163 no . 2_665
H1B C13 3.1970 no . 2_665
H1B C14 3.3179 no . 2_665
H1B C16 3.5899 no . 2_665
H1B C17 3.0182 no . 2_665
H1B C18 3.5093 no . 2_665
H1B H4 2.6763 no . 2_565
H1B H8 3.3820 no . 2_665
H1B H17 2.8115 no . 2_665
H1B H22A 3.2185 no . 2_665
H1C C17 3.4996 no . 2_665
H1C C18 3.3370 no . 2_665
H1C C22 3.5312 no . 1_445
H1C C22 3.3993 no . 2_665
H1C C27 3.5171 no . 2_666
H1C H17 3.5674 no . 2_665
H1C H22A 2.7053 no . 2_665
H1C H22C 2.6784 no . 1_445
H1C H26A 3.3827 no . 2_666
H1C H27B 3.0224 no . 2_666
H1C H27C 3.2695 no . 2_666
H3 C3 3.5607 no . 2_565
H3 C9 3.5126 no . 1_455
H3 C22 3.5855 no . 1_445
H3 C26 3.5429 no . 2_666
H3 H9 3.0515 no . 1_455
H3 H22B 3.5873 no . 1_445
H3 H22C 2.7565 no . 1_445
H3 H26A 2.6388 no . 2_666
H4 C1 3.4349 no . 2_565
H4 C2 3.5718 no . 2_565
H4 C8 3.1337 no . 1_455
H4 C9 2.7902 no . 1_455
H4 C10 3.0548 no . 1_455
H4 H1B 2.6763 no . 2_565
H4 H8 3.4933 no . 1_455
H4 H9 2.9815 no . 1_455
H4 H10 3.3770 no . 1_455
H4 H26A 3.5580 no . 2_666
H6 C27 3.2914 no . 1_554
H6 H1A 3.3326 no . 2_665
H6 H19 2.9215 no . 2_675
H6 H20 3.5176 no . 2_675
H6 H27A 3.0959 no . 1_554
H6 H27B 3.3007 no . 1_554
H6 H27C 2.9335 no . 1_554
H7 O4 2.4896 no . 2_665
H7 C7 3.5937 no . 2_665
H7 C8 3.2911 no . 2_665
H7 C14 3.3271 no . 2_665
H7 C27 3.2505 no . 1_554
H7 H7 3.3142 no . 2_665
H7 H8 2.5797 no . 2_665
H7 H27A 3.0929 no . 1_554
H7 H27C 2.5435 no . 1_554
H7 H27C 3.3949 no . 2_666
H8 C7 3.0997 no . 2_665
H8 C10 3.4773 no . 2_766
H8 C11 3.5793 no . 2_766
H8 C27 3.4033 no . 2_666
H8 H1B 3.3820 no . 2_665
H8 H4 3.4933 no . 1_655
H8 H7 2.5797 no . 2_665
H8 H10 3.5219 no . 2_766
H8 H27A 2.6894 no . 2_666
H8 H27C 3.3469 no . 2_666
H9 O6 2.9328 no . 2_766
H9 C12 3.3852 no . 2_766
H9 C13 3.5186 no . 2_766
H9 H3 3.0515 no . 1_655
H9 H4 2.9815 no . 1_655
H9 H22B 3.2473 no . 1_545
H9 H22C 3.5639 no . 1_545
H9 H26A 3.2086 no . 2_766
H10 O3 2.7486 no . 1_655
H10 O6 3.3042 no . 1_655
H10 O6 2.6759 no . 2_766
H10 C8 3.5599 no . 2_766
H10 C24 3.5485 no . 1_655
H10 C25 2.9247 no . 1_655
H10 C26 3.0276 no . 1_655
H10 H4 3.3770 no . 1_655
H10 H8 3.5219 no . 2_766
H10 H24B 3.1884 no . 1_655
H10 H26B 2.4835 no . 1_655
H10 H27A 3.4212 no . 1_655
H11 O3 2.6733 no . 1_655
H11 N8 3.4136 no . 2_776
H11 C16 3.5985 no . 2_776
H11 C20 3.2076 no . 2_776
H11 C21 3.1190 no . 2_776
H11 C24 3.3639 no . 1_655
H11 C25 3.3504 no . 1_655
H11 C26 3.5059 no . 1_655
H11 C27 3.5938 no . 1_655
H11 H20 3.4271 no . 2_776
H11 H24B 2.6093 no . 1_655
H11 H26B 3.5803 no . 1_655
H11 H27A 2.9110 no . 1_655
H12 C16 3.0133 no . 2_776
H12 C17 2.9461 no . 2_776
H12 C18 3.4059 no . 2_776
H12 C21 3.5108 no . 2_776
H12 H15 3.2157 no . 2_776
H12 H17 3.1572 no . 2_776
H15 C17 3.2445 no . 2_776
H15 H12 3.2157 no . 2_776
H15 H17 2.8359 no . 2_776
H15 H22B 3.3035 no . 2_776
H17 O5 3.0243 no . 1_655
H17 C1 3.3897 no . 2_665
H17 H1A 3.2831 no . 2_665
H17 H1B 2.8115 no . 2_665
H17 H1C 3.5674 no . 2_665
H17 H12 3.1572 no . 2_776
H17 H15 2.8359 no . 2_776
H17 H24A 3.1734 no . 2_776
H19 O2 2.8047 no . 2_675
H19 C6 3.3809 no . 2_675
H19 H6 2.9215 no . 2_675
H19 H20 3.4118 no . 2_675
H19 H27A 3.3738 no . 2_676
H20 C27 2.9760 no . 2_676
H20 H6 3.5176 no . 2_675
H20 H11 3.4271 no . 2_776
H20 H19 3.4118 no . 2_675
H20 H20 3.2175 no . 2_675
H20 H27A 2.5462 no . 2_676
H20 H27B 2.5344 no . 2_676
H22A S1 3.3150 no . 1_655
H22A O2 2.6908 no . 1_655
H22A O5 3.1021 no . 1_655
H22A C1 3.3185 no . 2_665
H22A H1A 3.5508 no . 2_665
H22A H1B 3.2185 no . 2_665
H22A H1C 2.7053 no . 2_665
H22A H22C 3.4393 no . 2_775
H22A H26A 3.5196 no . 2_776
H22A H27B 3.4656 no . 2_776
H22B O2 3.5946 no . 1_655
H22B O3 2.7281 no . 2_776
H22B O6 2.8781 no . 2_776
H22B C24 3.4466 no . 2_776
H22B C25 2.6915 no . 2_776
H22B C26 3.0353 no . 2_776
H22B H3 3.5873 no . 1_665
H22B H9 3.2473 no . 1_565
H22B H15 3.3035 no . 2_776
H22B H24A 3.1093 no . 2_776
H22B H26A 2.4974 no . 2_776
H22B H27B 3.4724 no . 2_776
H22C C3 3.5764 no . 1_665
H22C H1C 2.6784 no . 1_665
H22C H3 2.7565 no . 1_665
H22C H9 3.5639 no . 1_565
H22C H22A 3.4393 no . 2_775
H22C H26A 2.8894 no . 2_776
H22C H27B 3.5040 no . 2_776
H23 H26B 3.0262 no . 2_666
H24A S1 3.4730 no . 2_676
H24A O5 2.5763 no . 2_676
H24A N8 3.5908 no . 2_676
H24A C24 3.4264 no . 2_676
H24A H17 3.1734 no . 2_776
H24A H22B 3.1093 no . 2_776
H24A H24A 3.3047 no . 2_676
H24A H24B 2.7125 no . 2_676
H24B N8 3.5456 no . 2_676
H24B C10 3.3236 no . 1_455
H24B C11 3.0100 no . 1_455
H24B C24 3.2785 no . 2_676
H24B H10 3.1884 no . 1_455
H24B H11 2.6093 no . 1_455
H24B H24A 2.7125 no . 2_676
H24B H24B 2.9897 no . 2_676
H26A C2 3.3664 no . 2_666
H26A C3 2.8385 no . 2_666
H26A C4 3.3864 no . 2_666
H26A C22 3.0988 no . 2_776
H26A H1C 3.3827 no . 2_666
H26A H3 2.6388 no . 2_666
H26A H4 3.5580 no . 2_666
H26A H9 3.2086 no . 2_766
H26A H22A 3.5196 no . 2_776
H26A H22B 2.4974 no . 2_776
H26A H22C 2.8894 no . 2_776
H26B O4 2.6580 no . 2_666
H26B O6 2.9758 no . 2_666
H26B C10 3.3186 no . 1_455
H26B C14 3.3576 no . 2_666
H26B H10 2.4835 no . 1_455
H26B H11 3.5803 no . 1_455
H26B H23 3.0262 no . 2_666
H27A O4 3.2100 no . 2_666
H27A C8 3.5425 no . 2_666
H27A C11 3.4896 no . 1_455
H27A C19 3.5007 no . 2_676
H27A C20 3.0533 no . 2_676
H27A H6 3.0959 no . 1_556
H27A H7 3.0929 no . 1_556
H27A H8 2.6894 no . 2_666
H27A H10 3.4212 no . 1_455
H27A H11 2.9110 no . 1_455
H27A H19 3.3738 no . 2_676
H27A H20 2.5462 no . 2_676
H27B O2 2.8596 no . 2_676
H27B C1 3.2814 no . 2_666
H27B C20 3.3832 no . 2_676
H27B H1A 2.8613 no . 2_666
H27B H1C 3.0224 no . 2_666
H27B H6 3.3007 no . 1_556
H27B H20 2.5344 no . 2_676
H27B H22A 3.4656 no . 2_776
H27B H22B 3.4724 no . 2_776
H27B H22C 3.5040 no . 2_776
H27C O4 2.7231 no . 2_666
H27C C1 3.1175 no . 2_666
H27C C2 2.8929 no . 2_666
H27C C3 3.3664 no . 2_666
H27C C6 3.4516 no . 1_556
H27C C7 3.2694 no . 1_556
H27C C7 3.1843 no . 2_666
H27C H1A 2.7011 no . 2_666
H27C H1C 3.2695 no . 2_666
H27C H6 2.9335 no . 1_556
H27C H7 2.5435 no . 1_556
H27C H7 3.3949 no . 2_666
H27C H8 3.3469 no . 2_666
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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O2 S1 N8 C21 -31.6(3) no . . . .
O2 S1 N8 C23 -171.83(16) no . . . .
O2 S1 C5 C4 -133.0(2) no . . . .
O2 S1 C5 C6 46.1(3) no . . . .
O5 S1 N8 C21 -160.83(19) no . . . .
O5 S1 N8 C23 59.0(2) no . . . .
O5 S1 C5 C4 -1.8(3) no . . . .
O5 S1 C5 C6 177.23(19) no . . . .
N8 S1 C5 C4 111.5(3) no . . . .
N8 S1 C5 C6 -69.5(3) no . . . .
C5 S1 N8 C21 85.0(3) no . . . .
C5 S1 N8 C23 -55.2(3) no . . . .
C25 O3 C26 C27 175.82(17) no . . . .
C26 O3 C25 O6 -2.2(3) no . . . .
C26 O3 C25 C24 177.46(16) no . . . .
S1 N8 C21 C16 -150.76(18) no . . . .
S1 N8 C21 C20 33.4(4) no . . . .
S1 N8 C23 C15 151.45(17) no . . . .
S1 N8 C23 C24 -85.5(3) no . . . .
C21 N8 C23 C15 5.9(3) no . . . .
C21 N8 C23 C24 129.0(2) no . . . .
C23 N8 C21 C16 -8.0(3) no . . . .
C23 N8 C21 C20 176.1(3) no . . . .
C1 C2 C3 C4 -179.7(3) no . . . .
C1 C2 C7 C6 178.5(3) no . . . .
C3 C2 C7 C6 -1.5(5) no . . . .
C7 C2 C3 C4 0.3(5) no . . . .
C2 C3 C4 C5 1.2(5) no . . . .
C3 C4 C5 S1 177.5(3) no . . . .
C3 C4 C5 C6 -1.5(5) no . . . .
S1 C5 C6 C7 -178.70(19) no . . . .
C4 C5 C6 C7 0.3(5) no . . . .
C5 C6 C7 C2 1.2(5) no . . . .
C9 C8 C13 C12 0.5(5) no . . . .
C9 C8 C13 C14 -178.9(3) no . . . .
C13 C8 C9 C10 -1.2(5) no . . . .
C8 C9 C10 C11 1.1(5) no . . . .
C9 C10 C11 C12 -0.3(5) no . . . .
C10 C11 C12 C13 -0.3(5) no . . . .
C11 C12 C13 C8 0.3(5) no . . . .
C11 C12 C13 C14 179.6(3) no . . . .
C8 C13 C14 O4 -1.6(5) no . . . .
C8 C13 C14 C15 -178.9(3) no . . . .
C12 C13 C14 O4 179.1(3) no . . . .
C12 C13 C14 C15 1.7(5) no . . . .
O4 C14 C15 C16 -85.0(4) no . . . .
O4 C14 C15 C23 30.4(4) no . . . .
C13 C14 C15 C16 92.4(3) no . . . .
C13 C14 C15 C23 -152.2(3) no . . . .
C14 C15 C16 C17 -61.6(3) no . . . .
C14 C15 C16 C21 116.7(3) no . . . .
C14 C15 C23 N8 -119.9(3) no . . . .
C14 C15 C23 C24 118.2(3) no . . . .
C16 C15 C23 N8 -1.8(3) no . . . .
C16 C15 C23 C24 -123.7(3) no . . . .
C23 C15 C16 C17 178.8(3) no . . . .
C23 C15 C16 C21 -2.9(3) no . . . .
C15 C16 C17 C18 177.1(3) no . . . .
C15 C16 C21 N8 6.8(3) no . . . .
C15 C16 C21 C20 -176.9(2) no . . . .
C17 C16 C21 N8 -174.7(3) no . . . .
C17 C16 C21 C20 1.6(4) no . . . .
C21 C16 C17 C18 -1.1(4) no . . . .
C16 C17 C18 C19 -0.5(4) no . . . .
C16 C17 C18 C22 -179.9(3) no . . . .
C17 C18 C19 C20 1.7(5) no . . . .
C22 C18 C19 C20 -178.9(3) no . . . .
C18 C19 C20 C21 -1.1(5) no . . . .
C19 C20 C21 N8 175.0(3) no . . . .
C19 C20 C21 C16 -0.5(4) no . . . .
N8 C23 C24 C25 171.51(18) no . . . .
C15 C23 C24 C25 -70.3(3) no . . . .
C23 C24 C25 O3 -166.75(19) no . . . .
C23 C24 C25 O6 12.9(4) no . . . .
