#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/85/4508582.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_4508582
loop_
_publ_author_name
'Camerel, Franck'
'Le Helloco, Guillaume'
'Guizouarn, Thierry'
'Jeannin, Olivier'
'Fourmigué, Marc'
'Frąckowiak, Arkadiusz'
'Olejniczak, Iwona'
'Świetlik, Roman'
'Marino, Andrea'
'Collet, Eric'
'Toupet, Loic'
'Auban-Senzier, Pascale'
'Canadell, Enric'
_publ_section_title
;
 Correlation between Metal--Insulator Transition and Hydrogen-Bonding
 Network in the Organic Metal
 δ-(BEDT-TTF)4[2,6-Anthracene-bis(sulfonate)]·(H2O)4
;
_journal_issue                   11
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5135
_journal_paper_doi               10.1021/cg401416h
_journal_volume                  13
_journal_year                    2013
_chemical_formula_moiety         '     C10 H6 O6 S2, 4(C10 H8 S8), 4(O)'
_chemical_formula_sum            'C50 H38 O10 S34'
_chemical_formula_weight         1889.18
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 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                 101.297(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.8206(14)
_cell_length_b                   13.3595(12)
_cell_length_c                   18.0157(18)
_cell_measurement_reflns_used    9968
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.31
_cell_volume                     3497.9(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0228
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            33453
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         1.15
_exptl_absorpt_coefficient_mu    1.087
_exptl_absorpt_correction_T_max  0.813
_exptl_absorpt_correction_T_min  0.760
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.793
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1924
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         2.944
_refine_diff_density_min         -1.018
_refine_diff_density_rms         0.189
_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     444
_refine_ls_number_reflns         8023
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0652
_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)+(0.1269P)²+12.8988P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1946
_refine_ls_wR_factor_ref         0.2110
_reflns_number_gt                6804
_reflns_number_total             8023
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg401416h_si_002.cif
_cod_data_source_block           ET4NBS
_cod_original_sg_symbol_H-M      P21/a
_cod_original_formula_sum        '    C50 H38 O10 S34 '
_cod_database_code               4508582
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x-1/2, -y-1/2, 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
S1A S 0.66356(8) 0.25146(7) 1.11262(5) 0.0232(2) Uani 1 1 d . . .
S2A S 0.65087(7) 0.29528(7) 1.27246(5) 0.0209(2) Uani 1 1 d . . .
S3A S 0.62323(8) 0.54302(7) 1.21145(6) 0.0234(2) Uani 1 1 d . . .
S4A S 0.64959(9) 0.46285(8) 1.06503(6) 0.0263(3) Uani 1 1 d . . .
S5A S 0.63922(8) 0.39096(7) 0.89005(5) 0.0235(2) Uani 1 1 d . . .
S6A S 0.58213(8) 0.34660(8) 0.72678(5) 0.0230(2) Uani 1 1 d . . .
S7A S 0.59811(7) 0.09762(7) 0.78425(5) 0.0211(2) Uani 1 1 d . . .
S8A S 0.64934(8) 0.18054(8) 0.93972(5) 0.0235(2) Uani 1 1 d . . .
S1B S 0.89915(8) 0.18292(7) 1.06437(5) 0.0232(2) Uani 1 1 d . B .
S2B S 0.90868(8) 0.10057(8) 1.21767(6) 0.0237(2) Uani 1 1 d . B .
S3B S 0.92640(8) 0.35292(8) 1.27372(5) 0.0252(2) Uani 1 1 d . . .
S4B S 0.91057(8) 0.39202(7) 1.11100(5) 0.0234(2) Uani 1 1 d . B .
S5B S 0.89041(8) 0.46187(7) 0.93701(5) 0.0223(2) Uani 1 1 d . . .
S6B S 0.86574(8) 0.54560(7) 0.78401(6) 0.0242(2) Uani 1 1 d . . .
S7B S 0.85389(7) 0.29328(7) 0.72643(5) 0.0193(2) Uani 1 1 d . . .
S8B S 0.88178(8) 0.25265(7) 0.89040(5) 0.0237(2) Uani 1 1 d . . .
S1D S 0.78877(16) 0.21581(15) 0.50298(8) 0.0377(5) Uani 0.841(5) 1 d PD A 1
O1D O 0.8422(3) 0.3067(3) 0.5051(2) 0.0558(9) Uani 0.841(5) 1 d PD A 1
O2D O 0.7216(3) 0.2048(4) 0.4336(2) 0.0558(9) Uani 0.841(5) 1 d PD A 1
O3D O 0.7501(3) 0.2021(4) 0.5699(2) 0.0558(9) Uani 0.841(5) 1 d PD A 1
S1E S 0.7568(7) 0.1891(9) 0.4986(5) 0.0377(5) Uani 0.159(5) 1 d PD A 2
O1E O 0.6736(12) 0.1561(17) 0.4487(10) 0.0558(9) Uani 0.159(5) 1 d PD A 2
O2E O 0.7913(17) 0.2827(13) 0.4750(12) 0.0558(9) Uani 0.159(5) 1 d PD A 2
O3E O 0.7494(18) 0.189(2) 0.5774(6) 0.0558(9) Uani 0.159(5) 1 d PD A 2
C1 C 0.9552(4) 0.1304(4) 0.5056(2) 0.0316(10) Uani 1 1 d . . .
H1 H 0.9775 0.1972 0.5105 0.038 Uiso 1 1 calc R . .
C2 C 0.8641(4) 0.1125(4) 0.5008(2) 0.0329(10) Uani 1 1 d D . .
C3 C 0.8288(4) 0.0134(4) 0.4945(3) 0.0371(11) Uani 1 1 d . A .
H3 H 0.7649 0.0021 0.4919 0.044 Uiso 1 1 calc R . .
C4 C 0.8872(4) -0.0662(4) 0.4921(3) 0.0347(11) Uani 1 1 d . . .
H4 H 0.8632 -0.1324 0.4873 0.042 Uiso 1 1 calc R A .
C5 C 0.9826(3) -0.0504(3) 0.4966(2) 0.0281(9) Uani 1 1 d . . .
C1A C 0.6476(3) 0.3367(3) 1.0375(2) 0.0206(8) Uani 1 1 d . . .
C2A C 0.6449(3) 0.3403(3) 1.1805(2) 0.0180(7) Uani 1 1 d . . .
C3A C 0.7004(3) 0.4056(3) 1.3238(2) 0.0247(9) Uani 1 1 d . . .
H3A1 H 0.7120 0.3913 1.3788 0.030 Uiso 1 1 calc R . .
H3A2 H 0.7603 0.4205 1.3098 0.030 Uiso 1 1 calc R . .
C4A C 0.6386(3) 0.4972(3) 1.3077(2) 0.0243(8) Uani 1 1 d . . .
H4A1 H 0.6650 0.5515 1.3426 0.029 Uiso 1 1 calc R . .
H4A2 H 0.5775 0.4804 1.3187 0.029 Uiso 1 1 calc R . .
C5A C 0.6376(3) 0.4368(3) 1.1585(2) 0.0187(7) Uani 1 1 d . . .
C6A C 0.6426(3) 0.3070(3) 0.9654(2) 0.0208(8) Uani 1 1 d . . .
C7A C 0.6078(3) 0.2998(3) 0.8188(2) 0.0179(7) Uani 1 1 d . . .
C8A C 0.5829(3) 0.2362(3) 0.6673(2) 0.0228(8) Uani 1 1 d . . .
H8A1 H 0.5187 0.2132 0.6504 0.027 Uiso 1 1 calc R . .
H8A2 H 0.6063 0.2561 0.6216 0.027 Uiso 1 1 calc R . .
C9A C 0.6398(3) 0.1491(3) 0.7041(2) 0.0224(8) Uani 1 1 d . . .
H9A1 H 0.7042 0.1714 0.7212 0.027 Uiso 1 1 calc R . .
H9A2 H 0.6396 0.0957 0.6660 0.027 Uiso 1 1 calc R . .
C10A C 0.6127(3) 0.2031(3) 0.8422(2) 0.0191(8) Uani 1 1 d . . .
C1B C 0.9010(3) 0.3070(3) 1.0382(2) 0.0199(8) Uani 1 1 d . . .
C2B C 0.9104(3) 0.2058(3) 1.1610(2) 0.0189(7) Uani 1 1 d . . .
C3B C 0.8710(3) 0.1576(3) 1.2977(2) 0.0279(9) Uani 1 1 d . . .
H3B1 H 0.8074 0.1827 1.2810 0.033 Uiso 1 1 calc R B .
H3B2 H 0.8697 0.1058 1.3368 0.033 Uiso 1 1 calc R . .
C4B C 0.9315(3) 0.2431(3) 1.3329(2) 0.0266(9) Uani 1 1 d . B .
H4B1 H 0.9960 0.2194 1.3453 0.032 Uiso 1 1 calc R . .
H4B2 H 0.9132 0.2623 1.3809 0.032 Uiso 1 1 calc R . .
C5B C 0.9163(3) 0.3033(3) 1.1826(2) 0.0185(7) Uani 1 1 d . B .
C6B C 0.8928(3) 0.3370(3) 0.9636(2) 0.0210(8) Uani 1 1 d . B .
C7B C 0.8742(3) 0.4388(3) 0.8400(2) 0.0169(7) Uani 1 1 d . B .
C8B C 0.8646(5) 0.4945(4) 0.6895(3) 0.0209(16) Uani 0.732(15) 1 d P B 3
H8B1 H 0.8415 0.5464 0.6512 0.025 Uiso 0.732(15) 1 calc PR B 3
H8B2 H 0.9284 0.4778 0.6849 0.025 Uiso 0.732(15) 1 calc PR B 3
C9B C 0.8058(6) 0.4024(4) 0.6726(3) 0.0240(16) Uani 0.732(15) 1 d P B 3
H9B1 H 0.7975 0.3871 0.6179 0.029 Uiso 0.732(15) 1 calc PR B 3
H9B2 H 0.7443 0.4165 0.6839 0.029 Uiso 0.732(15) 1 calc PR B 3
C8C C 0.8077(14) 0.4945(11) 0.6945(8) 0.021(4) Uani 0.268(15) 1 d P B 4
H8C1 H 0.7453 0.4714 0.6985 0.025 Uiso 0.268(15) 1 calc PR B 4
H8C2 H 0.8014 0.5465 0.6547 0.025 Uiso 0.268(15) 1 calc PR B 4
C9C C 0.8641(14) 0.4071(11) 0.6743(8) 0.019(4) Uani 0.268(15) 1 d P B 4
H9C1 H 0.9297 0.4271 0.6835 0.022 Uiso 0.268(15) 1 calc PR B 4
H9C2 H 0.8448 0.3929 0.6195 0.022 Uiso 0.268(15) 1 calc PR B 4
C10B C 0.8706(3) 0.3410(3) 0.8183(2) 0.0158(7) Uani 1 1 d . B .
O1 O 0.6053(5) -0.0324(6) 0.5623(4) 0.113(3) Uani 1 1 d . . .
O2 O 0.5675(4) 0.1054(6) 0.4718(5) 0.115(3) Uani 1 1 d . . .
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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C1A S1A C2A 94.73(18) . .
C2A S2A C3A 98.28(19) . .
C5A S3A C4A 104.04(19) . .
C1A S4A C5A 94.66(19) . .
C6A S5A C7A 94.88(19) . .
C7A S6A C8A 104.09(18) . .
C10A S7A C9A 98.59(19) . .
C6A S8A C10A 94.32(19) . .
C1B S1B C2B 95.81(19) . .
C2B S2B C3B 99.7(2) . .
C5B S3B C4B 103.40(19) . .
C1B S4B C5B 95.75(19) . .
C6B S5B C7B 95.65(19) . .
C7B S6B C8C 100.1(5) . .
C7B S6B C8B 102.7(2) . .
C8C S6B C8B 27.5(6) . .
C10B S7B C9C 100.1(5) . .
C10B S7B C9B 100.4(2) . .
C9C S7B C9B 27.5(6) . .
C6B S8B C10B 96.22(19) . .
O3D S1D O2D 112.97(12) . .
O3D S1D O1D 112.92(12) . .
O2D S1D O1D 112.88(12) . .
O3D S1D C2 105.9(3) . .
O2D S1D C2 103.4(3) . .
O1D S1D C2 108.0(3) . .
O3E S1E O1E 112.96(14) . .
O3E S1E O2E 112.94(14) . .
O1E S1E O2E 112.93(14) . .
O3E S1E C2 101.8(12) . .
O1E S1E C2 117.5(11) . .
O2E S1E C2 97.5(11) . .
C2 C1 C5 120.7(5) . 3_756
C2 C1 H1 119.7 . .
C5 C1 H1 119.7 3_756 .
C1 C2 C3 121.1(5) . .
C1 C2 S1D 118.9(4) . .
C3 C2 S1D 120.1(4) . .
C1 C2 S1E 136.9(6) . .
C3 C2 S1E 102.0(5) . .
S1D C2 S1E 18.1(3) . .
C4 C3 C2 119.9(5) . .
C4 C3 H3 120.1 . .
C2 C3 H3 120.1 . .
C3 C4 C5 120.6(5) . .
C3 C4 H4 119.7 . .
C5 C4 H4 119.7 . .
C1 C5 C4 122.2(4) 3_756 .
C1 C5 C5 119.0(5) 3_756 3_756
C4 C5 C5 118.7(5) . 3_756
C6A C1A S1A 121.9(3) . .
C6A C1A S4A 123.4(3) . .
S1A C1A S4A 114.5(2) . .
C5A C2A S2A 126.4(3) . .
C5A C2A S1A 117.0(3) . .
S2A C2A S1A 116.1(2) . .
C4A C3A S2A 112.7(3) . .
C4A C3A H3A1 109.0 . .
S2A C3A H3A1 109.0 . .
C4A C3A H3A2 109.0 . .
S2A C3A H3A2 109.0 . .
H3A1 C3A H3A2 107.8 . .
C3A C4A S3A 114.4(3) . .
C3A C4A H4A1 108.7 . .
S3A C4A H4A1 108.7 . .
C3A C4A H4A2 108.7 . .
S3A C4A H4A2 108.7 . .
H4A1 C4A H4A2 107.6 . .
C2A C5A S3A 128.9(3) . .
C2A C5A S4A 116.9(3) . .
S3A C5A S4A 114.1(2) . .
C1A C6A S5A 123.1(3) . .
C1A C6A S8A 122.8(3) . .
S5A C6A S8A 113.9(2) . .
C10A C7A S6A 128.8(3) . .
C10A C7A S5A 116.1(3) . .
S6A C7A S5A 115.0(2) . .
C9A C8A S6A 115.6(3) . .
C9A C8A H8A1 108.4 . .
S6A C8A H8A1 108.4 . .
C9A C8A H8A2 108.4 . .
S6A C8A H8A2 108.4 . .
H8A1 C8A H8A2 107.4 . .
C8A C9A S7A 113.2(3) . .
C8A C9A H9A1 108.9 . .
S7A C9A H9A1 108.9 . .
C8A C9A H9A2 108.9 . .
S7A C9A H9A2 108.9 . .
H9A1 C9A H9A2 107.8 . .
C7A C10A S7A 126.2(3) . .
C7A C10A S8A 117.4(3) . .
S7A C10A S8A 116.0(2) . .
C6B C1B S4B 121.9(3) . .
C6B C1B S1B 122.7(3) . .
S4B C1B S1B 115.4(2) . .
C5B C2B S2B 128.0(3) . .
C5B C2B S1B 116.2(3) . .
S2B C2B S1B 115.8(2) . .
C4B C3B S2B 113.6(3) . .
C4B C3B H3B1 108.8 . .
S2B C3B H3B1 108.8 . .
C4B C3B H3B2 108.8 . .
S2B C3B H3B2 108.8 . .
H3B1 C3B H3B2 107.7 . .
C3B C4B S3B 114.4(3) . .
C3B C4B H4B1 108.6 . .
S3B C4B H4B1 108.6 . .
C3B C4B H4B2 108.6 . .
S3B C4B H4B2 108.6 . .
H4B1 C4B H4B2 107.6 . .
C2B C5B S4B 116.8(3) . .
C2B C5B S3B 128.4(3) . .
S4B C5B S3B 114.8(2) . .
C1B C6B S8B 122.1(3) . .
C1B C6B S5B 122.7(3) . .
S8B C6B S5B 115.2(2) . .
C10B C7B S6B 128.9(3) . .
C10B C7B S5B 116.5(3) . .
S6B C7B S5B 114.7(2) . .
C9B C8B S6B 113.1(5) . .
C9B C8B H8B1 109.0 . .
S6B C8B H8B1 109.0 . .
C9B C8B H8B2 109.0 . .
S6B C8B H8B2 109.0 . .
H8B1 C8B H8B2 107.8 . .
C8B C9B S7B 113.4(5) . .
C8B C9B H9B1 108.9 . .
S7B C9B H9B1 108.9 . .
C8B C9B H9B2 108.9 . .
S7B C9B H9B2 108.9 . .
H9B1 C9B H9B2 107.7 . .
C9C C8C S6B 108.4(13) . .
C9C C8C H8C1 110.0 . .
S6B C8C H8C1 110.0 . .
C9C C8C H8C2 110.0 . .
S6B C8C H8C2 110.0 . .
H8C1 C8C H8C2 108.4 . .
C8C C9C S7B 114.5(12) . .
C8C C9C H9C1 108.6 . .
S7B C9C H9C1 108.6 . .
C8C C9C H9C2 108.6 . .
S7B C9C H9C2 108.6 . .
H9C1 C9C H9C2 107.6 . .
C7B C10B S8B 116.4(3) . .
C7B C10B S7B 127.7(3) . .
S8B C10B S7B 115.8(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1A C1A 1.749(4) .
S1A C2A 1.764(4) .
S2A C2A 1.749(4) .
S2A C3A 1.817(4) .
S3A C5A 1.746(4) .
S3A C4A 1.810(4) .
S4A C1A 1.755(4) .
S4A C5A 1.762(4) .
S5A C6A 1.754(4) .
S5A C7A 1.765(4) .
S6A C7A 1.742(4) .
S6A C8A 1.824(4) .
S7A C10A 1.742(4) .
S7A C9A 1.813(4) .
S8A C6A 1.759(4) .
S8A C10A 1.760(4) .
S1B C1B 1.726(4) .
S1B C2B 1.744(4) .
S2B C2B 1.740(4) .
S2B C3B 1.814(4) .
S3B C5B 1.750(4) .
S3B C4B 1.806(4) .
S4B C1B 1.720(4) .
S4B C5B 1.742(4) .
S5B C6B 1.734(4) .
S5B C7B 1.744(4) .
S6B C7B 1.737(4) .
S6B C8C 1.806(14) .
S6B C8B 1.832(5) .
S7B C10B 1.746(4) .
S7B C9C 1.809(14) .
S7B C9B 1.818(6) .
S8B C6B 1.718(4) .
S8B C10B 1.738(4) .
S1D O3D 1.445(3) .
S1D O2D 1.445(3) .
S1D O1D 1.446(3) .
S1D C2 1.780(5) .
S1E O3E 1.445(3) .
S1E O1E 1.445(3) .
S1E O2E 1.445(3) .
S1E C2 1.886(10) .
C1 C2 1.357(7) .
C1 C5 1.416(7) 3_756
C1 H1 0.9500 .
C2 C3 1.420(8) .
C3 C4 1.378(8) .
C3 H3 0.9500 .
C4 C5 1.417(7) .
C4 H4 0.9500 .
C5 C1 1.416(7) 3_756
C5 C5 1.438(9) 3_756
C1A C6A 1.347(6) .
C2A C5A 1.348(5) .
C3A C4A 1.522(6) .
C3A H3A1 0.9900 .
C3A H3A2 0.9900 .
C4A H4A1 0.9900 .
C4A H4A2 0.9900 .
C7A C10A 1.357(5) .
C8A C9A 1.512(6) .
C8A H8A1 0.9900 .
C8A H8A2 0.9900 .
C9A H9A1 0.9900 .
C9A H9A2 0.9900 .
C1B C6B 1.385(6) .
C2B C5B 1.357(5) .
C3B C4B 1.512(7) .
C3B H3B1 0.9900 .
C3B H3B2 0.9900 .
C4B H4B1 0.9900 .
C4B H4B2 0.9900 .
C7B C10B 1.362(5) .
C8B C9B 1.504(10) .
C8B H8B1 0.9900 .
C8B H8B2 0.9900 .
C9B H9B1 0.9900 .
C9B H9B2 0.9900 .
C8C C9C 1.52(3) .
C8C H8C1 0.9900 .
C8C H8C2 0.9900 .
C9C H9C1 0.9900 .
C9C H9C2 0.9900 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C5 C1 C2 C3 0.8(7) 3_756 .
C5 C1 C2 S1D -179.4(3) 3_756 .
C5 C1 C2 S1E -178.1(5) 3_756 .
O3D S1D C2 C1 -117.6(4) . .
O2D S1D C2 C1 123.4(4) . .
O1D S1D C2 C1 3.6(4) . .
O3D S1D C2 C3 62.2(4) . .
O2D S1D C2 C3 -56.8(4) . .
O1D S1D C2 C3 -176.6(4) . .
O3D S1D C2 S1E 65.3(10) . .
O2D S1D C2 S1E -53.7(10) . .
O1D S1D C2 S1E -173.5(10) . .
O3E S1E C2 C1 -94.7(10) . .
O1E S1E C2 C1 141.4(10) . .
O2E S1E C2 C1 20.7(10) . .
O3E S1E C2 C3 86.2(9) . .
O1E S1E C2 C3 -37.7(10) . .
O2E S1E C2 C3 -158.4(8) . .
O3E S1E C2 S1D -91.1(12) . .
O1E S1E C2 S1D 145.1(15) . .
O2E S1E C2 S1D 24.3(11) . .
C1 C2 C3 C4 -0.9(7) . .
S1D C2 C3 C4 179.4(4) . .
S1E C2 C3 C4 178.4(5) . .
C2 C3 C4 C5 0.6(7) . .
C3 C4 C5 C1 180.0(4) . 3_756
C3 C4 C5 C5 -0.3(8) . 3_756
C2A S1A C1A C6A -171.5(4) . .
C2A S1A C1A S4A 14.1(3) . .
C5A S4A C1A C6A 171.1(4) . .
C5A S4A C1A S1A -14.6(3) . .
C3A S2A C2A C5A -26.8(4) . .
C3A S2A C2A S1A 145.5(2) . .
C1A S1A C2A C5A -7.9(4) . .
C1A S1A C2A S2A 179.1(2) . .
C2A S2A C3A C4A 61.9(3) . .
S2A C3A C4A S3A -66.5(4) . .
C5A S3A C4A C3A 27.7(4) . .
S2A C2A C5A S3A -5.3(6) . .
S1A C2A C5A S3A -177.5(2) . .
S2A C2A C5A S4A 171.1(2) . .
S1A C2A C5A S4A -1.1(5) . .
C4A S3A C5A C2A 8.8(5) . .
C4A S3A C5A S4A -167.7(2) . .
C1A S4A C5A C2A 9.5(4) . .
C1A S4A C5A S3A -173.6(2) . .
S1A C1A C6A S5A -172.9(2) . .
S4A C1A C6A S5A 1.0(6) . .
S1A C1A C6A S8A 1.3(6) . .
S4A C1A C6A S8A 175.1(2) . .
C7A S5A C6A C1A -167.7(4) . .
C7A S5A C6A S8A 17.7(3) . .
C10A S8A C6A C1A 167.8(4) . .
C10A S8A C6A S5A -17.6(3) . .
C8A S6A C7A C10A -9.6(4) . .
C8A S6A C7A S5A 165.5(2) . .
C6A S5A C7A C10A -10.7(4) . .
C6A S5A C7A S6A 173.5(2) . .
C7A S6A C8A C9A -24.3(4) . .
S6A C8A C9A S7A 63.2(4) . .
C10A S7A C9A C8A -62.1(3) . .
S6A C7A C10A S7A 2.5(6) . .
S5A C7A C10A S7A -172.6(2) . .
S6A C7A C10A S8A 175.1(2) . .
S5A C7A C10A S8A 0.0(5) . .
C9A S7A C10A C7A 30.0(4) . .
C9A S7A C10A S8A -142.7(2) . .
C6A S8A C10A C7A 10.6(4) . .
C6A S8A C10A S7A -176.0(2) . .
C5B S4B C1B C6B 179.3(4) . .
C5B S4B C1B S1B 1.1(3) . .
C2B S1B C1B C6B -179.0(4) . .
C2B S1B C1B S4B -0.8(3) . .
C3B S2B C2B C5B 21.6(4) . .
C3B S2B C2B S1B -155.9(2) . .
C1B S1B C2B C5B 0.1(4) . .
C1B S1B C2B S2B 177.9(2) . .
C2B S2B C3B C4B -55.7(4) . .
S2B C3B C4B S3B 68.2(4) . .
C5B S3B C4B C3B -36.7(4) . .
S2B C2B C5B S4B -176.8(2) . .
S1B C2B C5B S4B 0.7(5) . .
S2B C2B C5B S3B 1.5(6) . .
S1B C2B C5B S3B 179.0(2) . .
C1B S4B C5B C2B -1.1(4) . .
C1B S4B C5B S3B -179.6(2) . .
C4B S3B C5B C2B 2.1(5) . .
C4B S3B C5B S4B -179.6(2) . .
S4B C1B C6B S8B -179.2(2) . .
S1B C1B C6B S8B -1.1(6) . .
S4B C1B C6B S5B -0.5(6) . .
S1B C1B C6B S5B 177.6(2) . .
C10B S8B C6B C1B 177.7(4) . .
C10B S8B C6B S5B -1.0(3) . .
C7B S5B C6B C1B -177.5(4) . .
C7B S5B C6B S8B 1.3(3) . .
C8C S6B C7B C10B 21.5(8) . .
C8B S6B C7B C10B -6.4(5) . .
C8C S6B C7B S5B -159.1(7) . .
C8B S6B C7B S5B 172.9(3) . .
C6B S5B C7B C10B -1.1(3) . .
C6B S5B C7B S6B 179.5(2) . .
C7B S6B C8B C9B 41.9(6) . .
C8C S6B C8B C9B -45.6(12) . .
S6B C8B C9B S7B -70.4(7) . .
C10B S7B C9B C8B 54.0(6) . .
C9C S7B C9B C8B -37.8(10) . .
C7B S6B C8C C9C -55.7(13) . .
C8B S6B C8C C9C 42.5(12) . .
S6B C8C C9C S7B 76.4(16) . .
C10B S7B C9C C8C -48.2(14) . .
C9B S7B C9C C8C 45.1(12) . .
S6B C7B C10B S8B 179.9(2) . .
S5B C7B C10B S8B 0.6(4) . .
S6B C7B C10B S7B -1.5(6) . .
S5B C7B C10B S7B 179.1(2) . .
C6B S8B C10B C7B 0.3(3) . .
C6B S8B C10B S7B -178.5(2) . .
C9C S7B C10B C7B 9.8(8) . .
C9B S7B C10B C7B -18.2(5) . .
C9C S7B C10B S8B -171.6(7) . .
C9B S7B C10B S8B 160.4(3) . .
