#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:35:22 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179587 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/52/4505214.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_4505214
loop_
_publ_author_name
'Awaleh, Mohamed Osman'
'Badia, Antonella'
'Brisse, François'
_publ_section_title
;
 Silver Coodination Polymers with Flexible Ligands. Syntheses, Crystal
 Structures, and Effect of the Counteranion and the Solvent on the
 Structure of Complexes [AgL1X]∞ of the Bis(Phenylthio)methane
 LigandL1with Silver(I) Salts, X = ClO4-, BF4-, CF3COO-, CF3SO3-,
 CF3CF2CF2COO-, and-OOCCF2CF2COO-
;
_journal_issue                   5
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1897
_journal_paper_doi               10.1021/cg050180u
_journal_volume                  5
_journal_year                    2005
_chemical_compound_source        'Synthesized by the authors. See text'
_chemical_formula_moiety         'C30 H24 Ag2 F4 O4 S4'
_chemical_formula_sum            'C30 H24 Ag2 F4 O4 S4'
_chemical_formula_weight         868.47
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_creation_method           SHELXL-97
_cell_angle_alpha                99.3390(10)
_cell_angle_beta                 90.3830(10)
_cell_angle_gamma                99.4910(10)
_cell_formula_units_Z            2
_cell_length_a                   10.9903(2)
_cell_length_b                   11.3039(2)
_cell_length_c                   13.0694(2)
_cell_measurement_reflns_used    7550
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.78
_cell_measurement_theta_min      3.43
_cell_volume                     1579.27(5)
_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 0.954
_diffrn_measured_fraction_theta_max 0.954
_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  0.031
_diffrn_reflns_av_sigmaI/netI    0.0338
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19145
_diffrn_reflns_theta_full        72.94
_diffrn_reflns_theta_max         72.94
_diffrn_reflns_theta_min         3.43
_diffrn_standards_decay_%        -0.28
_diffrn_standards_number         154
_exptl_absorpt_coefficient_mu    12.943
_exptl_absorpt_correction_T_max  0.524
_exptl_absorpt_correction_T_min  0.202
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick,1996)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.826
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.756
_refine_diff_density_min         -0.794
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         6008
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.947
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0317
_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)+(0.0572P)²+1.3598P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0792
_refine_ls_wR_factor_ref         0.0839
_reflns_number_gt                5280
_reflns_number_total             6008
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            cg050180usi20050425_041923.cif
_cod_data_source_block           Complex7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_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 (57
times).

'_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 (88 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4505214
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
Ag1 Ag 0.40002(2) 0.06425(2) 0.470995(19) 0.01843(8) Uani 1 1 d .
Ag2 Ag 0.42139(2) 0.09363(2) 0.984621(18) 0.01868(8) Uani 1 1 d .
S1 S 0.39625(8) 0.23684(7) 0.62629(7) 0.01867(18) Uani 1 1 d .
S3 S 0.23049(7) 0.10682(7) 0.34589(6) 0.01587(17) Uani 1 1 d .
S2 S 0.40884(8) 0.25679(7) 0.86171(6) 0.01802(17) Uani 1 1 d .
S4 S 0.23693(7) 0.10402(7) 0.11245(6) 0.01600(17) Uani 1 1 d .
F1 F 0.82963(18) 0.30769(17) 0.39992(16) 0.0209(4) Uani 1 1 d .
F2 F 0.84684(18) 0.13396(19) 0.30612(17) 0.0239(5) Uani 1 1 d .
F3 F 0.65276(19) 0.34526(17) 0.27949(16) 0.0208(4) Uani 1 1 d .
F4 F 0.81654(19) 0.30680(19) 0.19478(16) 0.0246(5) Uani 1 1 d .
O1 O 0.5568(2) 0.1239(2) 0.36379(19) 0.0195(5) Uani 1 1 d .
O2 O 0.2965(2) -0.1124(2) 0.5195(2) 0.0280(6) Uani 1 1 d .
O3 O 0.6606(2) 0.0546(2) 0.14904(19) 0.0209(5) Uani 1 1 d .
O4 O 0.5635(2) 0.2011(2) 0.1074(2) 0.0248(6) Uani 1 1 d .
C1 C 0.6643(3) 0.1421(3) 0.4008(3) 0.0157(7) Uani 1 1 d .
C2 C 0.7643(3) 0.2089(3) 0.3372(3) 0.0165(7) Uani 1 1 d .
C3 C 0.7159(3) 0.2550(3) 0.2427(3) 0.0166(7) Uani 1 1 d .
C4 C 0.6371(3) 0.1599(3) 0.1588(3) 0.0165(7) Uani 1 1 d .
C11 C 0.2366(3) 0.2495(3) 0.6360(3) 0.0189(7) Uani 1 1 d .
C16 C 0.1446(3) 0.1487(3) 0.6058(3) 0.0196(7) Uani 1 1 d .
H16 H 0.1657 0.0710 0.5821 0.024 Uiso 1 1 calc R
C15 C 0.0217(3) 0.1635(3) 0.6108(3) 0.0255(8) Uani 1 1 d .
H15 H -0.0416 0.0955 0.5899 0.031 Uiso 1 1 calc R
C14 C -0.0092(4) 0.2769(4) 0.6459(3) 0.0315(9) Uani 1 1 d .
H14 H -0.0934 0.2867 0.6485 0.038 Uiso 1 1 calc R
C13 C 0.0834(4) 0.3763(4) 0.6774(3) 0.0320(9) Uani 1 1 d .
H13 H 0.0622 0.4538 0.7022 0.038 Uiso 1 1 calc R
C12 C 0.2058(4) 0.3628(3) 0.6727(3) 0.0270(8) Uani 1 1 d .
H12 H 0.2688 0.4308 0.6945 0.032 Uiso 1 1 calc R
C31 C 0.2501(3) 0.2688(3) 0.3703(3) 0.0160(7) Uani 1 1 d .
C36 C 0.1459(3) 0.3231(3) 0.3857(3) 0.0230(8) Uani 1 1 d .
H36 H 0.0662 0.2745 0.3798 0.028 Uiso 1 1 calc R
C35 C 0.1588(4) 0.4484(4) 0.4098(3) 0.0287(9) Uani 1 1 d .
H35 H 0.0878 0.4856 0.4225 0.034 Uiso 1 1 calc R
C34 C 0.2749(4) 0.5199(3) 0.4154(3) 0.0285(9) Uani 1 1 d .
H34 H 0.2829 0.6060 0.4304 0.034 Uiso 1 1 calc R
C33 C 0.3793(4) 0.4656(3) 0.3992(3) 0.0243(8) Uani 1 1 d .
H33 H 0.4588 0.5145 0.4025 0.029 Uiso 1 1 calc R
C32 C 0.3671(3) 0.3396(3) 0.3781(3) 0.0189(7) Uani 1 1 d .
H32 H 0.4383 0.3019 0.3691 0.023 Uiso 1 1 calc R
C17 C 0.4212(3) 0.1638(3) 0.7368(3) 0.0189(7) Uani 1 1 d .
H17A H 0.3602 0.0880 0.7318 0.023 Uiso 1 1 calc R
H17B H 0.5044 0.1409 0.7330 0.023 Uiso 1 1 calc R
C21 C 0.5412(3) 0.3714(3) 0.8648(3) 0.0178(7) Uani 1 1 d .
C22 C 0.6600(4) 0.3437(3) 0.8638(3) 0.0299(9) Uani 1 1 d .
H22 H 0.6718 0.2622 0.8632 0.036 Uiso 1 1 calc R
C23 C 0.7613(4) 0.4353(4) 0.8636(3) 0.0343(10) Uani 1 1 d .
H23 H 0.8424 0.4163 0.8612 0.041 Uiso 1 1 calc R
C24 C 0.7433(4) 0.5550(4) 0.8670(3) 0.0297(9) Uani 1 1 d .
H24 H 0.8124 0.6178 0.8672 0.036 Uiso 1 1 calc R
C25 C 0.6261(4) 0.5826(3) 0.8699(3) 0.0265(8) Uani 1 1 d .
H25 H 0.6146 0.6647 0.8736 0.032 Uiso 1 1 calc R
C26 C 0.5233(3) 0.4904(3) 0.8676(3) 0.0195(7) Uani 1 1 d .
H26 H 0.4421 0.5093 0.8680 0.023 Uiso 1 1 calc R
C41 C 0.1162(3) -0.0244(3) 0.0958(3) 0.0162(7) Uani 1 1 d .
C46 C 0.1363(3) -0.1369(3) 0.0430(3) 0.0190(7) Uani 1 1 d .
H46 H 0.2141 -0.1459 0.0143 0.023 Uiso 1 1 calc R
C37 C 0.3147(3) 0.0789(3) 0.2282(3) 0.0173(7) Uani 1 1 d .
H37A H 0.3294 -0.0063 0.2178 0.021 Uiso 1 1 calc R
H37B H 0.3962 0.1325 0.2374 0.021 Uiso 1 1 calc R
C44 C -0.0726(3) -0.2217(3) 0.0770(3) 0.0229(8) Uani 1 1 d .
H44 H -0.1373 -0.2897 0.0714 0.027 Uiso 1 1 calc R
C43 C -0.0911(3) -0.1097(4) 0.1287(3) 0.0223(8) Uani 1 1 d .
H43 H -0.1685 -0.1010 0.1584 0.027 Uiso 1 1 calc R
C45 C 0.0402(4) -0.2353(3) 0.0333(3) 0.0242(8) Uani 1 1 d .
H45 H 0.0517 -0.3122 -0.0034 0.029 Uiso 1 1 calc R
C42 C 0.0030(3) -0.0096(3) 0.1375(3) 0.0195(7) Uani 1 1 d .
H42 H -0.0100 0.0679 0.1717 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_3
_geom_angle
_geom_angle_publ_flag
O1 AG1 O2 . . 139.1(1) y
O1 AG1 S1 . . 109.07(6) y
O2 AG1 S1 . . 106.90(7) y
O1 AG1 S3 . . 92.21(6) y
O2 AG1 S3 . . 99.32(7) y
S1 AG1 S3 . . 101.19(3) y
O1 AG1 AG1 . 2_656 77.35(6) y
O2 AG1 AG1 . 2_656 75.55(7) y
S1 AG1 AG1 . 2_656 104.23(2) y
S3 AG1 AG1 . 2_656 154.46(2) y
O4 AG2 O3 1_556 2_656 158.11(9) y
O4 AG2 S4 1_556 1_556 93.08(7) y
O3 AG2 S4 2_656 1_556 103.03(7) y
O4 AG2 S2 1_556 . 100.89(7) y
O3 AG2 S2 2_656 . 88.57(6) y
S4 AG2 S2 1_556 . 107.07(3) y
O4 AG2 AG2 1_556 2_657 78.10(6) y
O3 AG2 AG2 2_656 2_657 81.79(6) y
S4 AG2 AG2 1_556 2_657 114.22(2) y
S2 AG2 AG2 . 2_657 138.70(2) y
C11 S1 C17 . . 101.76(17) y
C11 S1 AG1 . . 103.92(12) y
C17 S1 AG1 . . 102.64(11) y
C31 S3 C37 . . 101.89(16) y
C31 S3 AG1 . . 101.97(11) y
C37 S3 AG1 . . 95.98(11) y
C21 S2 C17 . . 101.47(16) y
C21 S2 AG2 . . 115.81(12) y
C17 S2 AG2 . . 99.77(11) y
C41 S4 C37 . . 99.72(16) y
C41 S4 AG2 . 1_554 116.60(12) y
C37 S4 AG2 . 1_554 98.51(11) y
C1 O1 AG1 . . 117.0(2) y
C1 O2 AG1 2_656 . 116.9(2) y
C4 O3 AG2 . 2_656 122.1(2) y
C4 O4 AG2 . 1_554 127.1(2) y
O2 C1 O1 2_656 . 129.2(3) y
O2 C1 C2 2_656 . 115.1(3) y
O1 C1 C2 . . 115.7(3) y
F2 C2 F1 . . 106.0(3) y
F2 C2 C3 . . 109.7(3) y
F1 C2 C3 . . 106.9(3) y
F2 C2 C1 . . 108.8(3) y
F1 C2 C1 . . 109.5(3) y
C3 C2 C1 . . 115.6(3) y
F3 C3 F4 . . 106.9(3) y
F3 C3 C2 . . 107.2(3) y
F4 C3 C2 . . 107.2(3) y
F3 C3 C4 . . 110.6(3) y
F4 C3 C4 . . 107.0(3) y
C2 C3 C4 . . 117.4(3) y
O4 C4 O3 . . 129.1(3) y
O4 C4 C3 . . 115.0(3) y
O3 C4 C3 . . 115.8(3) y
C12 C11 C16 . . 120.4(3) y
C12 C11 S1 . . 118.5(3) y
C16 C11 S1 . . 121.1(3) y
C15 C16 C11 . . 119.2(3) y
C15 C16 H16 . . 120.4 ?
C11 C16 H16 . . 120.4 ?
C14 C15 C16 . . 120.4(4) y
C14 C15 H15 . . 119.8 ?
C16 C15 H15 . . 119.8 ?
C15 C14 C13 . . 119.8(4) y
C15 C14 H14 . . 120.1 ?
C13 C14 H14 . . 120.1 ?
C12 C13 C14 . . 120.3(4) y
C12 C13 H13 . . 119.9 ?
C14 C13 H13 . . 119.9 ?
C13 C12 C11 . . 119.8(4) y
C13 C12 H12 . . 120.1 ?
C11 C12 H12 . . 120.1 ?
C36 C31 C32 . . 120.4(3) y
C36 C31 S3 . . 118.4(3) y
C32 C31 S3 . . 121.1(3) y
C35 C36 C31 . . 119.6(4) y
C35 C36 H36 . . 120.2 ?
C31 C36 H36 . . 120.2 ?
C36 C35 C34 . . 120.4(4) y
C36 C35 H35 . . 119.8 ?
C34 C35 H35 . . 119.8 ?
C35 C34 C33 . . 120.0(3) y
C35 C34 H34 . . 120 ?
C33 C34 H34 . . 120 ?
C34 C33 C32 . . 119.8(3) y
C34 C33 H33 . . 120.1 ?
C32 C33 H33 . . 120.1 ?
C33 C32 C31 . . 119.7(3) y
C33 C32 H32 . . 120.1 ?
C31 C32 H32 . . 120.1 ?
S2 C17 S1 . . 114.38(18) y
S2 C17 H17A . . 108.7 ?
S1 C17 H17A . . 108.7 ?
S2 C17 H17B . . 108.7 ?
S1 C17 H17B . . 108.7 ?
H17A C17 H17B . . 107.6 ?
C26 C21 C22 . . 120.4(3) y
C26 C21 S2 . . 118.1(3) y
C22 C21 S2 . . 121.5(3) y
C23 C22 C21 . . 119.9(4) y
C23 C22 H22 . . 120 ?
C21 C22 H22 . . 120 ?
C22 C23 C24 . . 119.7(4) y
C22 C23 H23 . . 120.2 ?
C24 C23 H23 . . 120.2 ?
C25 C24 C23 . . 120.3(4) y
C25 C24 H24 . . 119.8 ?
C23 C24 H24 . . 119.8 ?
C24 C25 C26 . . 120.4(3) y
C24 C25 H25 . . 119.8 ?
C26 C25 H25 . . 119.8 ?
C21 C26 C25 . . 119.3(3) y
C21 C26 H26 . . 120.4 ?
C25 C26 H26 . . 120.4 ?
C42 C41 C46 . . 121.3(3) y
C42 C41 S4 . . 118.2(3) y
C46 C41 S4 . . 120.5(3) y
C45 C46 C41 . . 118.7(3) y
C45 C46 H46 . . 120.7 ?
C41 C46 H46 . . 120.7 ?
S3 C37 S4 . . 114.28(18) y
S3 C37 H37A . . 108.7 ?
S4 C37 H37A . . 108.7 ?
S3 C37 H37B . . 108.7 ?
S4 C37 H37B . . 108.7 ?
H37A C37 H37B . . 107.6 ?
C43 C44 C45 . . 120.3(3) y
C43 C44 H44 . . 119.8 ?
C45 C44 H44 . . 119.8 ?
C44 C43 C42 . . 120.3(3) y
C44 C43 H43 . . 119.9 ?
C42 C43 H43 . . 119.9 ?
C44 C45 C46 . . 120.2(3) y
C44 C45 H45 . . 119.9 ?
C46 C45 H45 . . 119.9 ?
C41 C42 C43 . . 119.1(3) y
C41 C42 H42 . . 120.4 ?
C43 C42 H42 . . 120.4 ?
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
Ag1 O1 . 2.311(2) y
Ag1 O2 . 2.314(2) y
Ag1 S1 . 2.5826(9) y
Ag1 S3 . 2.6243(8) y
Ag1 Ag1 2_656 2.9836(5) y
Ag2 O4 1_556 2.280(2) y
Ag2 O3 2_656 2.281(2) y
Ag2 S4 1_556 2.6409(9) y
Ag2 S2 . 2.6540(8) y
Ag2 Ag2 2_657 3.0168(5) y
S1 C11 . 1.787(4) y
S1 C17 . 1.816(3) y
S3 C31 . 1.784(3) y
S3 C37 . 1.810(3) y
S2 C21 . 1.777(3) y
S2 C17 . 1.812(4) y
S4 C41 . 1.782(3) y
S4 C37 . 1.818(3) y
S4 Ag2 1_554 2.6409(8) y
F1 C2 . 1.366(4) y
F2 C2 . 1.361(4) y
F3 C3 . 1.353(4) y
F4 C3 . 1.369(4) y
O1 C1 . 1.246(4) y
O2 C1 2_656 1.241(4) y
O3 C4 . 1.246(4) y
O3 Ag2 2_656 2.281(2) y
O4 C4 . 1.242(4) y
O4 Ag2 1_554 2.280(2) y
C1 O2 2_656 1.241(4) y
C1 C2 . 1.553(4) y
C2 C3 . 1.540(5) y
C3 C4 . 1.551(4) y
C11 C12 . 1.390(5) y
C11 C16 . 1.394(5) y
C16 C15 . 1.388(5) y
C16 H16 . 0.95 ?
C15 C14 . 1.388(5) y
C15 H15 . 0.95 ?
C14 C13 . 1.390(6) y
C14 H14 . 0.95 ?
C13 C12 . 1.379(6) y
C13 H13 . 0.95 ?
C12 H12 . 0.95 ?
C31 C36 . 1.386(5) y
C31 C32 . 1.391(5) y
C36 C35 . 1.383(5) y
C36 H36 . 0.95 ?
C35 C34 . 1.388(6) y
C35 H35 . 0.95 ?
C34 C33 . 1.390(6) y
C34 H34 . 0.95 ?
C33 C32 . 1.391(5) y
C33 H33 . 0.95 ?
C32 H32 . 0.95 ?
C17 H17a . 0.99 ?
C17 H17b . 0.99 ?
C21 C26 . 1.386(5) y
C21 C22 . 1.391(5) y
C22 C23 . 1.390(5) y
C22 H22 . 0.95 ?
C23 C24 . 1.393(6) y
C23 H23 . 0.95 ?
C24 C25 . 1.374(6) y
C24 H24 . 0.95 ?
C25 C26 . 1.402(5) y
C25 H25 . 0.95 ?
C26 H26 . 0.95 ?
C41 C42 . 1.385(5) y
C41 C46 . 1.397(5) y
C46 C45 . 1.391(5) y
C46 H46 . 0.95 ?
C37 H37a . 0.99 ?
C37 H37b . 0.99 ?
C44 C43 . 1.382(5) y
C44 C45 . 1.390(5) y
C44 H44 . 0.95 ?
C43 C42 . 1.391(5) y
C43 H43 . 0.95 ?
C45 H45 . 0.95 ?
C42 H42 . 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_4
_geom_torsion
O1 AG1 S1 C11 . . 133.82(13)
O2 AG1 S1 C11 . . -65.96(14)
S3 AG1 S1 C11 . . 37.50(12)
AG1 AG1 S1 C11 2_656 . -144.89(12)
O1 AG1 S1 C17 . . -120.47(14)
O2 AG1 S1 C17 . . 39.75(14)
S3 AG1 S1 C17 . . 143.21(12)
AG1 AG1 S1 C17 2_656 . -39.18(12)
O1 AG1 S3 C31 . . -75.24(13)
O2 AG1 S3 C31 . . 144.15(14)
S1 AG1 S3 C31 . . 34.70(12)
AG1 AG1 S3 C31 2_656 . -139.92(12)
O1 AG1 S3 C37 . . 28.29(13)
O2 AG1 S3 C37 . . -112.32(13)
S1 AG1 S3 C37 . . 138.23(11)
AG1 AG1 S3 C37 2_656 . -36.39(13)
O4 AG2 S2 C21 1_556 . 24.54(15)
O3 AG2 S2 C21 2_656 . -135.59(15)
S4 AG2 S2 C21 1_556 . 121.22(13)
AG2 AG2 S2 C21 2_657 . -59.76(14)
O4 AG2 S2 C17 1_556 . 132.44(14)
O3 AG2 S2 C17 2_656 . -27.69(14)
S4 AG2 S2 C17 1_556 . -130.88(12)
AG2 AG2 S2 C17 2_657 . 48.14(13)
O2 AG1 O1 C1 . . -86.5(3)
S1 AG1 O1 C1 . . 63.8(2)
S3 AG1 O1 C1 . . 166.5(2)
AG1 AG1 O1 C1 2_656 . -37.1(2)
O1 AG1 O2 C1 . 2_656 93.9(3)
S1 AG1 O2 C1 . 2_656 -56.8(3)
S3 AG1 O2 C1 . 2_656 -161.6(3)
AG1 AG1 O2 C1 2_656 2_656 44.0(2)
AG1 O1 C1 O2 . 2_656 14.6(5)
AG1 O1 C1 C2 . . -167.0(2)
O2 C1 C2 F2 2_656 . 60.7(4)
O1 C1 C2 F2 . . -118.0(3)
O2 C1 C2 F1 2_656 . -54.7(4)
O1 C1 C2 F1 . . 126.6(3)
O2 C1 C2 C3 2_656 . -175.5(3)
O1 C1 C2 C3 . . 5.9(4)
F2 C2 C3 F3 . . -169.0(2)
F1 C2 C3 F3 . . -54.5(3)
C1 C2 C3 F3 . . 67.6(3)
F2 C2 C3 F4 . . -54.5(3)
F1 C2 C3 F4 . . 60.0(3)
C1 C2 C3 F4 . . -177.9(2)
F2 C2 C3 C4 . . 65.9(4)
F1 C2 C3 C4 . . -179.6(3)
C1 C2 C3 C4 . . -57.5(4)
AG2 O4 C4 O3 1_554 . 8.4(5)
AG2 O4 C4 C3 1_554 . -175.5(2)
AG2 O3 C4 O4 2_656 . 5.6(5)
AG2 O3 C4 C3 2_656 . -170.4(2)
F3 C3 C4 O4 . . 30.6(4)
F4 C3 C4 O4 . . -85.5(4)
C2 C3 C4 O4 . . 154.0(3)
F3 C3 C4 O3 . . -152.8(3)
F4 C3 C4 O3 . . 91.2(3)
C2 C3 C4 O3 . . -29.3(4)
C17 S1 C11 C12 . . 104.6(3)
AG1 S1 C11 C12 . . -149.0(3)
C17 S1 C11 C16 . . -76.5(3)
AG1 S1 C11 C16 . . 29.9(3)
C12 C11 C16 C15 . . 1.4(5)
S1 C11 C16 C15 . . -177.5(3)
C11 C16 C15 C14 . . -0.4(6)
C16 C15 C14 C13 . . -0.6(6)
C15 C14 C13 C12 . . 0.7(6)
C14 C13 C12 C11 . . 0.3(6)
C16 C11 C12 C13 . . -1.3(6)
S1 C11 C12 C13 . . 177.6(3)
C37 S3 C31 C36 . . 127.6(3)
AG1 S3 C31 C36 . . -133.5(3)
C37 S3 C31 C32 . . -55.0(3)
AG1 S3 C31 C32 . . 43.9(3)
C32 C31 C36 C35 . . -0.5(5)
S3 C31 C36 C35 . . 176.9(3)
C31 C36 C35 C34 . . 2.0(6)
C36 C35 C34 C33 . . -1.5(6)
C35 C34 C33 C32 . . -0.5(6)
C34 C33 C32 C31 . . 1.9(5)
C36 C31 C32 C33 . . -1.4(5)
S3 C31 C32 C33 . . -178.8(3)
C21 S2 C17 S1 . . -68.6(2)
AG2 S2 C17 S1 . . 172.33(16)
C11 S1 C17 S2 . . -66.9(2)
AG1 S1 C17 S2 . . -174.23(16)
C17 S2 C21 C26 . . 116.5(3)
AG2 S2 C21 C26 . . -136.6(2)
C17 S2 C21 C22 . . -63.1(3)
AG2 S2 C21 C22 . . 43.8(3)
C26 C21 C22 C23 . . -1.3(6)
S2 C21 C22 C23 . . 178.4(3)
C21 C22 C23 C24 . . 1.5(7)
C22 C23 C24 C25 . . -0.3(6)
C23 C24 C25 C26 . . -1.2(6)
C22 C21 C26 C25 . . -0.3(5)
S2 C21 C26 C25 . . -179.9(3)
C24 C25 C26 C21 . . 1.5(6)
C37 S4 C41 C42 . . 94.5(3)
AG2 S4 C41 C42 1_554 . -160.8(2)
C37 S4 C41 C46 . . -84.8(3)
AG2 S4 C41 C46 1_554 . 19.9(3)
C42 C41 C46 C45 . . -0.4(5)
S4 C41 C46 C45 . . 178.9(3)
C31 S3 C37 S4 . . -73.6(2)
AG1 S3 C37 S4 . . -177.25(16)
C41 S4 C37 S3 . . -72.1(2)
AG2 S4 C37 S3 1_554 . 168.93(15)
C45 C44 C43 C42 . . -0.1(6)
C43 C44 C45 C46 . . 1.3(6)
C41 C46 C45 C44 . . -1.1(6)
C46 C41 C42 C43 . . 1.6(5)
S4 C41 C42 C43 . . -177.7(3)
C44 C43 C42 C41 . . -1.4(5)
