#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/98/4309828.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_4309828
loop_
_publ_author_name
'Mohamed Osman Awaleh'
'Antonella Badia'
'François Brisse'
_publ_contact_author_address
;
      Université de Montréal
      Département de Chimie
      C.P. 6128, Succ. Centre-ville
      Montréal, Québec
      Canada, H3C 3J7
;
_publ_contact_author_email       francois.brisse@umontreal.ca
_publ_contact_author_fax         '+1 514 343 7586'
_publ_contact_author_name        'Dr François Brisse'
_publ_contact_author_phone       '+1 514 343 2088'
_publ_section_title
;
Coordination Networks with Flexible Ligands Based on Silver(I) Salts:
Complexes of 1,3-Bis(phenylthio)propane with Silver(I) Salts of PF6-,
CF3COO-, CF3CF2COO-, CF3CF2CF2COO-,p-TsO-, and CF3SO3-
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7833
_journal_page_last               7845
_journal_paper_doi               10.1021/ic050617n
_journal_volume                  44
_journal_year                    2005
_chemical_compound_source        'Synthesized by the authors. See text'
_chemical_formula_moiety         'C19 H16 Ag1 F7 O2 S2'
_chemical_formula_sum            'C19 H16 Ag F7 O2 S2'
_chemical_formula_weight         581.31
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.5430(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.1456(2)
_cell_length_b                   8.31450(10)
_cell_length_c                   30.1588(3)
_cell_measurement_reflns_used    5643
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.82
_cell_measurement_theta_min      3.04
_cell_volume                     4142.12(8)
_computing_cell_refinement       'SMART (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'UdMX (local program)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.5
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker Smart 2000'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.054
_diffrn_reflns_av_sigmaI/netI    0.0441
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            25126
_diffrn_reflns_theta_full        72.89
_diffrn_reflns_theta_max         72.89
_diffrn_reflns_theta_min         3.04
_diffrn_standards_decay_%        -0.03
_diffrn_standards_number         167
_exptl_absorpt_coefficient_mu    10.420
_exptl_absorpt_correction_T_max  0.659
_exptl_absorpt_correction_T_min  0.310
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick,1996)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.864
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.862
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4105
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0594P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0878
_refine_ls_wR_factor_ref         0.0902
_reflns_number_gt                3538
_reflns_number_total             4105
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic050617nsi20050421_105217.cif
_cod_data_source_block           Complex4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_angle_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (58
times).

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (37 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'C19 H16 Ag1 F7 O2 S2'
_cod_database_code               4309828
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.091685(13) 0.43007(3) 0.278861(7) 0.01585(9) Uani 1 1 d . . .
S1 S 0.06803(4) 0.14625(9) 0.29967(2) 0.01395(16) Uani 1 1 d . . .
S2 S 0.23162(5) -0.42929(9) 0.30219(3) 0.01515(17) Uani 1 1 d . . .
F21 F 0.08037(14) 0.8468(3) 0.16565(7) 0.0348(5) Uani 1 1 d . . .
F22 F 0.14556(13) 0.6569(3) 0.14144(8) 0.0441(7) Uani 1 1 d . . .
F31 F -0.01230(15) 0.5475(3) 0.08857(7) 0.0350(6) Uani 1 1 d . . .
F32 F -0.05444(11) 0.7835(3) 0.10323(7) 0.0266(5) Uani 1 1 d . . .
F41 F 0.09238(16) 0.6746(3) 0.04897(8) 0.0488(7) Uani 1 1 d . . .
F42 F 0.07677(14) 0.9119(3) 0.07326(8) 0.0358(6) Uani 1 1 d . . .
F43 F -0.02136(14) 0.7956(3) 0.02472(7) 0.0388(6) Uani 1 1 d . . .
O1 O 0.10134(14) 0.4779(3) 0.20147(8) 0.0238(5) Uani 1 1 d . . .
O2 O -0.01747(15) 0.6071(3) 0.18845(9) 0.0255(6) Uani 1 1 d . . .
C1 C 0.0503(2) 0.5789(4) 0.18301(11) 0.0173(7) Uani 1 1 d . . .
C2 C 0.07347(19) 0.6942(4) 0.14825(11) 0.0202(7) Uani 1 1 d . . .
C3 C 0.01073(19) 0.7003(4) 0.10092(10) 0.0173(6) Uani 1 1 d . . .
C4 C 0.0407(2) 0.7730(5) 0.06137(11) 0.0249(8) Uani 1 1 d . . .
C11 C 0.10343(18) 0.1407(4) 0.36089(10) 0.0147(6) Uani 1 1 d . . .
C12 C 0.18144(19) 0.0971(4) 0.38524(11) 0.0190(7) Uani 1 1 d . . .
H12 H 0.2200 0.0653 0.3694 0.023 Uiso 1 1 calc R . .
C13 C 0.2023(2) 0.1008(4) 0.43313(12) 0.0232(7) Uani 1 1 d . . .
H13 H 0.2552 0.0695 0.4500 0.028 Uiso 1 1 calc R . .
C14 C 0.1469(2) 0.1495(4) 0.45659(11) 0.0230(7) Uani 1 1 d . . .
H14 H 0.1621 0.1537 0.4893 0.028 Uiso 1 1 calc R . .
C15 C 0.0694(2) 0.1920(4) 0.43181(11) 0.0237(8) Uani 1 1 d . . .
H15 H 0.0310 0.2246 0.4476 0.028 Uiso 1 1 calc R . .
C16 C 0.0473(2) 0.1873(4) 0.38413(11) 0.0211(7) Uani 1 1 d . . .
H16 H -0.0061 0.2158 0.3674 0.025 Uiso 1 1 calc R . .
C17 C 0.14318(19) 0.0362(4) 0.27945(10) 0.0157(6) Uani 1 1 d . . .
H17A H 0.1329 0.0526 0.2459 0.019 Uiso 1 1 calc R . .
H17B H 0.1975 0.0799 0.2945 0.019 Uiso 1 1 calc R . .
C18 C 0.14245(18) -0.1436(4) 0.28931(10) 0.0145(6) Uani 1 1 d . . .
H18A H 0.1465 -0.1604 0.3223 0.017 Uiso 1 1 calc R . .
H18B H 0.0906 -0.1906 0.2712 0.017 Uiso 1 1 calc R . .
C19 C 0.21260(18) -0.2286(4) 0.27702(10) 0.0166(6) Uani 1 1 d . . .
H19A H 0.2622 -0.1627 0.2879 0.020 Uiso 1 1 calc R . .
H19B H 0.2006 -0.2374 0.2431 0.020 Uiso 1 1 calc R . .
C21 C 0.25666(18) -0.3815(4) 0.36198(11) 0.0150(6) Uani 1 1 d . . .
C22 C 0.31830(19) -0.2717(4) 0.38028(11) 0.0191(7) Uani 1 1 d . . .
H22 H 0.3460 -0.2200 0.3609 0.023 Uiso 1 1 calc R . .
C23 C 0.3389(2) -0.2385(4) 0.42716(12) 0.0216(7) Uani 1 1 d . . .
H23 H 0.3799 -0.1615 0.4396 0.026 Uiso 1 1 calc R . .
C24 C 0.2999(2) -0.3173(4) 0.45597(11) 0.0230(7) Uani 1 1 d . . .
H24 H 0.3151 -0.2969 0.4881 0.028 Uiso 1 1 calc R . .
C25 C 0.2385(2) -0.4259(4) 0.43708(12) 0.0234(8) Uani 1 1 d . . .
H25 H 0.2113 -0.4788 0.4565 0.028 Uiso 1 1 calc R . .
C26 C 0.2163(2) -0.4583(4) 0.39043(11) 0.0195(7) Uani 1 1 d . . .
H26 H 0.1739 -0.5322 0.3779 0.023 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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.2820 '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_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 AG1 O1 2 . . 119.42(9) y
O2 AG1 S1 2 . . 110.23(6) y
O1 AG1 S1 . . . 117.07(7) y
O2 AG1 S2 2 . 1_565 99.84(6) y
O1 AG1 S2 . . 1_565 83.68(6) y
S1 AG1 S2 . . 1_565 123.91(2) y
O2 AG1 AG1 2 . 2 69.97(7) y
O1 AG1 AG1 . . 2 77.49(6) y
S1 AG1 AG1 . . 2 86.213(17) y
S2 AG1 AG1 1_565 . 2 149.533(18 y
C11 S1 C17 . . . 105.05(14) y
C11 S1 AG1 . . . 104.54(11) y
C17 S1 AG1 . . . 102.35(10) y
C21 S2 C19 . . . 100.63(15) y
C21 S2 AG1 . . 1_545 109.25(11) y
C19 S2 AG1 . . 1_545 104.49(10) y
C1 O1 AG1 . . . 108.9(2) y
C1 O2 AG1 . . 2 125.1(2) y
O1 C1 O2 . . . 130.3(3) y
O1 C1 C2 . . . 116.5(3) y
O2 C1 C2 . . . 113.1(3) y
F22 C2 F21 . . . 106.6(3) y
F22 C2 C3 . . . 108.0(3) y
F21 C2 C3 . . . 107.0(3) y
F22 C2 C1 . . . 112.0(3) y
F21 C2 C1 . . . 109.0(3) y
C3 C2 C1 . . . 113.9(3) y
F32 C3 F31 . . . 108.4(3) y
F32 C3 C2 . . . 110.8(3) y
F31 C3 C2 . . . 107.7(3) y
F32 C3 C4 . . . 107.2(3) y
F31 C3 C4 . . . 106.7(3) y
C2 C3 C4 . . . 115.7(3) y
F42 C4 F43 . . . 108.5(3) y
F42 C4 F41 . . . 108.5(3) y
F43 C4 F41 . . . 107.4(3) y
F42 C4 C3 . . . 111.3(3) y
F43 C4 C3 . . . 109.9(3) y
F41 C4 C3 . . . 111.2(3) y
C16 C11 C12 . . . 120.3(3) y
C16 C11 S1 . . . 115.2(2) y
C12 C11 S1 . . . 124.5(2) y
C11 C12 C13 . . . 119.1(3) y
C11 C12 H12 . . . 120.5 ?
C13 C12 H12 . . . 120.5 ?
C14 C13 C12 . . . 121.0(3) y
C14 C13 H13 . . . 119.5 ?
C12 C13 H13 . . . 119.5 ?
C15 C14 C13 . . . 119.2(3) y
C15 C14 H14 . . . 120.4 ?
C13 C14 H14 . . . 120.4 ?
C14 C15 C16 . . . 120.6(3) y
C14 C15 H15 . . . 119.7 ?
C16 C15 H15 . . . 119.7 ?
C15 C16 C11 . . . 119.8(3) y
C15 C16 H16 . . . 120.1 ?
C11 C16 H16 . . . 120.1 ?
C18 C17 S1 . . . 112.7(2) y
C18 C17 H17A . . . 109.1 ?
S1 C17 H17A . . . 109.1 ?
C18 C17 H17B . . . 109.1 ?
S1 C17 H17B . . . 109.1 ?
H17A C17 H17B . . . 107.8 ?
C19 C18 C17 . . . 111.0(2) y
C19 C18 H18A . . . 109.4 ?
C17 C18 H18A . . . 109.4 ?
C19 C18 H18B . . . 109.4 ?
C17 C18 H18B . . . 109.4 ?
H18A C18 H18B . . . 108 ?
C18 C19 S2 . . . 112.8(2) y
C18 C19 H19A . . . 109 ?
S2 C19 H19A . . . 109 ?
C18 C19 H19B . . . 109 ?
S2 C19 H19B . . . 109 ?
H19A C19 H19B . . . 107.8 ?
C26 C21 C22 . . . 120.4(3) y
C26 C21 S2 . . . 119.7(3) y
C22 C21 S2 . . . 119.9(2) y
C23 C22 C21 . . . 119.5(3) y
C23 C22 H22 . . . 120.2 ?
C21 C22 H22 . . . 120.2 ?
C22 C23 C24 . . . 120.4(3) y
C22 C23 H23 . . . 119.8 ?
C24 C23 H23 . . . 119.8 ?
C25 C24 C23 . . . 119.2(3) y
C25 C24 H24 . . . 120.4 ?
C23 C24 H24 . . . 120.4 ?
C26 C25 C24 . . . 121.1(3) y
C26 C25 H25 . . . 119.4 ?
C24 C25 H25 . . . 119.4 ?
C25 C26 C21 . . . 119.4(3) y
C25 C26 H26 . . . 120.3 ?
C21 C26 H26 . . . 120.3 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ag1 O2 . 2 2.330(2) y
Ag1 O1 . . 2.417(2) y
Ag1 S1 . . 2.5027(8) y
Ag1 S2 . 1_565 2.5913(8) y
Ag1 Ag1 . 2 3.1594(4) y
S1 C11 . . 1.783(3) y
S1 C17 . . 1.814(3) y
S2 C21 . . 1.783(3) y
S2 C19 . . 1.826(3) y
S2 Ag1 . 1_545 2.5913(8) y
F21 C2 . . 1.366(4) y
F22 C2 . . 1.343(4) y
F31 C3 . . 1.353(4) y
F32 C3 . . 1.332(4) y
F41 C4 . . 1.331(4) y
F42 C4 . . 1.313(4) y
F43 C4 . . 1.327(4) y
O1 C1 . . 1.233(4) y
O2 C1 . . 1.238(4) y
O2 Ag1 . 2 2.330(2) y
C1 C2 . . 1.549(4) y
C2 C3 . . 1.541(4) y
C3 C4 . . 1.543(4) y
C11 C16 . . 1.389(4) y
C11 C12 . . 1.390(4) y
C12 C13 . . 1.392(5) y
C12 H12 . . 0.95 ?
C13 C14 . . 1.387(5) y
C13 H13 . . 0.95 ?
C14 C15 . . 1.385(5) y
C14 H14 . . 0.95 ?
C15 C16 . . 1.386(5) y
C15 H15 . . 0.95 ?
C16 H16 . . 0.95 ?
C17 C18 . . 1.524(4) y
C17 H17a . . 0.99 ?
C17 H17b . . 0.99 ?
C18 C19 . . 1.524(4) y
C18 H18a . . 0.99 ?
C18 H18b . . 0.99 ?
C19 H19a . . 0.99 ?
C19 H19b . . 0.99 ?
C21 C26 . . 1.394(4) y
C21 C22 . . 1.394(4) y
C22 C23 . . 1.390(5) y
C22 H22 . . 0.95 ?
C23 C24 . . 1.394(5) y
C23 H23 . . 0.95 ?
C24 C25 . . 1.388(5) y
C24 H24 . . 0.95 ?
C25 C26 . . 1.382(5) y
C25 H25 . . 0.95 ?
C26 H26 . . 0.95 ?
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
O2 AG1 S1 C11 2 . . . -61.34(13) ?
O1 AG1 S1 C11 . . . . 157.74(12) ?
S2 AG1 S1 C11 1_565 . . . 56.52(11) ?
AG1 AG1 S1 C11 2 . . . -128.37(11) ?
O2 AG1 S1 C17 2 . . . -170.69(12) ?
O1 AG1 S1 C17 . . . . 48.39(12) ?
S2 AG1 S1 C17 1_565 . . . -52.83(11) ?
AG1 AG1 S1 C17 2 . . . 122.28(10) ?
O2 AG1 O1 C1 2 . . . -13.8(3) ?
S1 AG1 O1 C1 . . . . 123.5(2) ?
S2 AG1 O1 C1 1_565 . . . -111.5(2) ?
AG1 AG1 O1 C1 2 . . . 44.4(2) ?
AG1 O1 C1 O2 . . . . -31.4(5) ?
AG1 O1 C1 C2 . . . . 146.7(2) ?
AG1 O2 C1 O1 2 . . . -18.9(5) ?
AG1 O2 C1 C2 2 . . . 163.0(2) ?
O1 C1 C2 F22 . . . . 4.3(4) ?
O2 C1 C2 F22 . . . . -177.3(3) ?
O1 C1 C2 F21 . . . . -113.4(3) ?
O2 C1 C2 F21 . . . . 65.0(4) ?
O1 C1 C2 C3 . . . . 127.2(3) ?
O2 C1 C2 C3 . . . . -54.4(4) ?
F22 C2 C3 F32 . . . . -160.5(3) ?
F21 C2 C3 F32 . . . . -46.2(3) ?
C1 C2 C3 F32 . . . . 74.4(4) ?
F22 C2 C3 F31 . . . . 81.1(3) ?
F21 C2 C3 F31 . . . . -164.5(2) ?
C1 C2 C3 F31 . . . . -44.0(4) ?
F22 C2 C3 C4 . . . . -38.2(4) ?
F21 C2 C3 C4 . . . . 76.2(3) ?
C1 C2 C3 C4 . . . . -163.3(3) ?
F32 C3 C4 F42 . . . . 74.5(3) ?
F31 C3 C4 F42 . . . . -169.6(3) ?
C2 C3 C4 F42 . . . . -49.8(4) ?
F32 C3 C4 F43 . . . . -45.7(4) ?
F31 C3 C4 F43 . . . . 70.3(4) ?
C2 C3 C4 F43 . . . . -169.9(3) ?
F32 C3 C4 F41 . . . . -164.4(3) ?
F31 C3 C4 F41 . . . . -48.5(4) ?
C2 C3 C4 F41 . . . . 71.3(4) ?
C17 S1 C11 C16 . . . . -166.7(3) ?
AG1 S1 C11 C16 . . . . 85.9(3) ?
C17 S1 C11 C12 . . . . 14.6(3) ?
AG1 S1 C11 C12 . . . . -92.8(3) ?
C16 C11 C12 C13 . . . . 0.0(5) ?
S1 C11 C12 C13 . . . . 178.7(3) ?
C11 C12 C13 C14 . . . . -1.0(5) ?
C12 C13 C14 C15 . . . . 1.3(6) ?
C13 C14 C15 C16 . . . . -0.5(6) ?
C14 C15 C16 C11 . . . . -0.5(6) ?
C12 C11 C16 C15 . . . . 0.7(5) ?
S1 C11 C16 C15 . . . . -178.0(3) ?
C11 S1 C17 C18 . . . . 69.7(2) ?
AG1 S1 C17 C18 . . . . 178.68(19) ?
S1 C17 C18 C19 . . . . -173.3(2) ?
C17 C18 C19 S2 . . . . 164.2(2) ?
C21 S2 C19 C18 . . . . -61.7(2) ?
AG1 S2 C19 C18 1_545 . . . 51.5(2) ?
C19 S2 C21 C26 . . . . 127.6(3) ?
AG1 S2 C21 C26 1_545 . . . 18.0(3) ?
C19 S2 C21 C22 . . . . -54.6(3) ?
AG1 S2 C21 C22 1_545 . . . -164.2(2) ?
C26 C21 C22 C23 . . . . -0.4(5) ?
S2 C21 C22 C23 . . . . -178.3(2) ?
C21 C22 C23 C24 . . . . 1.7(5) ?
C22 C23 C24 C25 . . . . -1.9(5) ?
C23 C24 C25 C26 . . . . 0.8(5) ?
C24 C25 C26 C21 . . . . 0.5(5) ?
C22 C21 C26 C25 . . . . -0.7(5) ?
S2 C21 C26 C25 . . . . 177.1(3) ?
