#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/37/1503791.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_1503791
loop_
_publ_author_name
'Geng, Mingwei'
'Zhang, Dechun'
'Wu, Xiangxiang'
'He, Lan'
'Gong, Bing'
_publ_section_title
;
 One-pot formation and characterization of macrocyclic aromatic
 tetrasulfonates.
;
_journal_issue                   4
_journal_name_full               'Organic letters'
_journal_page_first              923
_journal_page_last               926
_journal_paper_doi               10.1021/ol8028884
_journal_volume                  11
_journal_year                    2009
_chemical_formula_sum            'C71 H94 O21 S4'
_chemical_formula_weight         1411.70
_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                110.19(3)
_cell_angle_beta                 99.46(3)
_cell_angle_gamma                98.73(3)
_cell_formula_units_Z            1
_cell_length_a                   9.5940(19)
_cell_length_b                   13.940(3)
_cell_length_c                   15.684(3)
_cell_measurement_reflns_used    13088
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.21
_cell_volume                     1892.0(9)
_computing_cell_refinement       Rapid-AUTO
_computing_data_collection       'Rapid-AUTO (Rigaku,2000)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC,2000)'
_computing_molecular_graphics    'Siemens SHELXTL V4.2,(Sheldrick,1990)'
_computing_publication_material  SHELXL-97,(Sheldrick,1997)
_computing_structure_refinement  SHELXL-97,(Sheldrick,1997)
_computing_structure_solution    SHELXS-97,(Sheldrick,1997)
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Rigaku RAXIS RAPID IP'
_diffrn_measurement_method       Ω
_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  0.0372
_diffrn_reflns_av_sigmaI/netI    0.0429
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13088
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.21
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.195
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_correction_T_min  0.925
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
                                  HIGASHI, T. (1995). Abscor-Empirical
                                  Absorption Correction based on Fourier
                                  Series Approximation.
                                  Rigaku Corporation,Tokyo,Japan.
;
_exptl_crystal_colour            coluurless
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       0.0206(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         6519
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0449
_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)+(0.0760P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1128
_refine_ls_wR_factor_ref         0.1185
_reflns_number_gt                4939
_reflns_number_total             6519
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol8028884_si_005.cif
_cod_data_source_block           6
_cod_original_cell_volume        1892.0(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1503791
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
S1 S 0.07536(5) 0.50731(4) 0.15759(3) 0.02104(15) Uani 1 1 d .
S2 S -0.30852(5) 0.31158(4) 0.29190(3) 0.02099(15) Uani 1 1 d .
O1 O -0.04779(15) 0.45878(12) 0.08019(10) 0.0272(4) Uani 1 1 d .
O2 O 0.11692(16) 0.61919(11) 0.20227(10) 0.0302(4) Uani 1 1 d .
O3 O 0.21718(14) 0.47674(10) 0.12624(9) 0.0221(3) Uani 1 1 d .
O4 O -0.35638(15) 0.37514(11) 0.36965(10) 0.0290(4) Uani 1 1 d .
O5 O -0.31131(14) 0.20367(11) 0.30793(9) 0.0220(3) Uani 1 1 d .
O6 O -0.38719(14) 0.28975(12) 0.19900(10) 0.0274(4) Uani 1 1 d .
O7 O 0.29115(14) 0.51951(11) 0.32187(9) 0.0244(3) Uani 1 1 d .
O8 O -0.05896(14) 0.34627(11) 0.44486(9) 0.0228(3) Uani 1 1 d .
O9 O 0.81906(19) 0.84093(15) 0.60565(13) 0.0510(5) Uani 1 1 d .
O10 O 0.2107(3) 0.95796(18) 0.13012(16) 0.0815(8) Uani 1 1 d .
O11 O -0.3326(6) 0.5404(4) 0.1765(4) 0.0933(17) Uani 0.50 1 d P
C1 C 0.0484(2) 0.44955(15) 0.23987(13) 0.0190(4) Uani 1 1 d .
C2 C 0.1585(2) 0.46757(15) 0.31950(14) 0.0194(4) Uani 1 1 d .
C3 C 0.1255(2) 0.43244(15) 0.38920(14) 0.0200(4) Uani 1 1 d .
H3 H 0.1979 0.4436 0.4412 0.024 Uiso 1 1 calc R
C4 C -0.0155(2) 0.38086(15) 0.38065(13) 0.0187(4) Uani 1 1 d .
C5 C -0.1253(2) 0.36342(15) 0.30101(13) 0.0182(4) Uani 1 1 d .
C6 C -0.0917(2) 0.39773(15) 0.23159(13) 0.0196(4) Uani 1 1 d .
H6 H -0.1639 0.3858 0.1792 0.023 Uiso 1 1 calc R
C7 C -0.2885(2) 0.11444(16) 0.23712(14) 0.0205(4) Uani 1 1 d .
C8 C -0.1547(2) 0.08952(16) 0.24967(14) 0.0228(5) Uani 1 1 d .
H8 H -0.0790 0.1336 0.2997 0.027 Uiso 1 1 calc R
C9 C -0.1355(2) -0.00280(16) 0.18598(14) 0.0238(5) Uani 1 1 d .
H9 H -0.0454 -0.0198 0.1930 0.029 Uiso 1 1 calc R
C10 C -0.2499(2) -0.07089(16) 0.11125(14) 0.0211(4) Uani 1 1 d .
C11 C -0.3831(2) -0.04073(17) 0.10022(14) 0.0250(5) Uani 1 1 d .
H11 H -0.4590 -0.0834 0.0498 0.030 Uiso 1 1 calc R
C12 C -0.4035(2) 0.05128(16) 0.16302(14) 0.0251(5) Uani 1 1 d .
H12 H -0.4923 0.0702 0.1556 0.030 Uiso 1 1 calc R
C13 C -0.2330(2) -0.17358(16) 0.04777(14) 0.0217(5) Uani 1 1 d .
C14 C -0.1554(2) -0.23495(17) 0.08316(14) 0.0255(5) Uani 1 1 d .
H14 H -0.1097 -0.2084 0.1463 0.031 Uiso 1 1 calc R
C15 C -0.1449(2) -0.33396(17) 0.02673(14) 0.0250(5) Uani 1 1 d .
H15 H -0.0935 -0.3736 0.0513 0.030 Uiso 1 1 calc R
C16 C -0.2133(2) -0.37196(16) -0.06720(14) 0.0204(4) Uani 1 1 d .
C17 C -0.2914(2) -0.31421(17) -0.10528(14) 0.0250(5) Uani 1 1 d .
H17 H -0.3365 -0.3412 -0.1685 0.030 Uiso 1 1 calc R
C18 C -0.3009(2) -0.21546(17) -0.04725(14) 0.0264(5) Uani 1 1 d .
H18 H -0.3534 -0.1766 -0.0721 0.032 Uiso 1 1 calc R
C19 C 0.4066(2) 0.55374(18) 0.40588(15) 0.0290(5) Uani 1 1 d .
H19A H 0.4320 0.4937 0.4171 0.035 Uiso 1 1 calc R
H19B H 0.3761 0.5966 0.4597 0.035 Uiso 1 1 calc R
C20 C 0.5350(2) 0.61693(19) 0.38919(17) 0.0331(5) Uani 1 1 d .
H20A H 0.5663 0.5711 0.3372 0.040 Uiso 1 1 calc R
H20B H 0.6144 0.6407 0.4440 0.040 Uiso 1 1 calc R
C21 C 0.5061(2) 0.71250(19) 0.36817(17) 0.0354(6) Uani 1 1 d .
H21A H 0.4302 0.6887 0.3114 0.043 Uiso 1 1 calc R
H21B H 0.4705 0.7569 0.4187 0.043 Uiso 1 1 calc R
C22 C 0.6390(3) 0.7779(2) 0.3563(2) 0.0471(7) Uani 1 1 d .
H22A H 0.6760 0.7333 0.3066 0.057 Uiso 1 1 calc R
H22B H 0.7141 0.8033 0.4135 0.057 Uiso 1 1 calc R
C23 C 0.6071(3) 0.8720(2) 0.3330(2) 0.0650(9) Uani 1 1 d .
H23A H 0.6942 0.9098 0.3262 0.098 Uiso 1 1 calc R
H23B H 0.5730 0.9176 0.3826 0.098 Uiso 1 1 calc R
H23C H 0.5343 0.8475 0.2757 0.098 Uiso 1 1 calc R
C24 C 0.0494(2) 0.34980(16) 0.52396(13) 0.0224(5) Uani 1 1 d .
H24A H 0.0947 0.4219 0.5646 0.027 Uiso 1 1 calc R
H24B H 0.1241 0.3148 0.5020 0.027 Uiso 1 1 calc R
C25 C -0.0293(2) 0.29423(16) 0.57629(14) 0.0258(5) Uani 1 1 d .
H25A H -0.1074 0.3278 0.5939 0.031 Uiso 1 1 calc R
H25B H 0.0378 0.3030 0.6333 0.031 Uiso 1 1 calc R
C26 C -0.0929(3) 0.17665(18) 0.52063(15) 0.0318(5) Uani 1 1 d .
H26A H -0.0156 0.1436 0.5008 0.038 Uiso 1 1 calc R
H26B H -0.1629 0.1680 0.4648 0.038 Uiso 1 1 calc R
C27 C -0.1672(3) 0.1197(2) 0.57488(17) 0.0388(6) Uani 1 1 d .
H27A H -0.2439 0.1532 0.5953 0.047 Uiso 1 1 calc R
H27B H -0.2118 0.0479 0.5330 0.047 Uiso 1 1 calc R
C28 C -0.0665(3) 0.1187(2) 0.65875(19) 0.0562(8) Uani 1 1 d .
H28A H -0.1200 0.0820 0.6891 0.084 Uiso 1 1 calc R
H28B H -0.0237 0.1895 0.7015 0.084 Uiso 1 1 calc R
H28C H 0.0085 0.0840 0.6392 0.084 Uiso 1 1 calc R
C29 C 0.6060(3) 0.9029(2) 0.63279(18) 0.0432(6) Uani 1 1 d .
H29A H 0.6182 0.9287 0.5845 0.065 Uiso 1 1 calc R
H29B H 0.6111 0.9606 0.6895 0.065 Uiso 1 1 calc R
H29C H 0.5132 0.8551 0.6143 0.065 Uiso 1 1 calc R
C30 C 0.7241(2) 0.84680(18) 0.64857(16) 0.0330(6) Uani 1 1 d .
C31 C 0.7226(3) 0.8003(2) 0.72216(19) 0.0440(6) Uani 1 1 d .
H31A H 0.8029 0.7672 0.7259 0.066 Uiso 1 1 calc R
H31B H 0.6335 0.7493 0.7059 0.066 Uiso 1 1 calc R
H31C H 0.7305 0.8549 0.7815 0.066 Uiso 1 1 calc R
C32 C 0.2528(4) 0.7882(3) 0.0925(3) 0.0898(12) Uani 1 1 d .
H32A H 0.2954 0.8130 0.1583 0.135 Uiso 1 1 calc R
H32B H 0.3244 0.7674 0.0581 0.135 Uiso 1 1 calc R
H32C H 0.1734 0.7291 0.0756 0.135 Uiso 1 1 calc R
C33 C 0.1991(3) 0.8733(2) 0.0703(2) 0.0476(7) Uani 1 1 d .
C34 C 0.1278(4) 0.8523(3) -0.0286(2) 0.0749(11) Uani 1 1 d .
H34A H 0.0994 0.9142 -0.0322 0.112 Uiso 1 1 calc R
H34B H 0.0437 0.7957 -0.0497 0.112 Uiso 1 1 calc R
H34C H 0.1948 0.8335 -0.0675 0.112 Uiso 1 1 calc R
C35 C -0.4866(7) 0.6061(5) 0.0848(6) 0.0692(19) Uani 0.50 1 d P
H35A H -0.4660 0.6683 0.1429 0.100 Uiso 0.50 1 d P
H35B H -0.5897 0.5809 0.0642 0.100 Uiso 0.50 1 d P
H35C H -0.4539 0.6323 0.0385 0.100 Uiso 0.50 1 d P
C36 C -0.4088(7) 0.5249(5) 0.0997(6) 0.0613(17) Uani 0.50 1 d P
C37 C -0.4232(7) 0.4280(5) 0.0189(6) 0.0677(19) Uani 0.50 1 d P
H37A H -0.3656 0.3821 0.0386 0.100 Uiso 0.50 1 d P
H37B H -0.3856 0.4395 -0.0312 0.100 Uiso 0.50 1 d P
H37C H -0.5213 0.3881 -0.0056 0.100 Uiso 0.50 1 d P
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
O1 S1 O2 120.00(10) . .
O1 S1 O3 109.97(8) . .
O2 S1 O3 103.21(9) . .
O1 S1 C1 106.59(9) . .
O2 S1 C1 110.76(9) . .
O3 S1 C1 105.44(9) . .
O4 S2 O6 119.39(9) . .
O4 S2 O5 103.47(8) . .
O6 S2 O5 109.51(9) . .
O4 S2 C5 110.19(10) . .
O6 S2 C5 107.90(9) . .
O5 S2 C5 105.50(9) . .
C16 O3 S1 120.41(12) 2 .
C7 O5 S2 120.08(12) . .
C2 O7 C19 119.60(16) . .
C4 O8 C24 119.44(15) . .
C6 C1 C2 119.72(18) . .
C6 C1 S1 117.43(15) . .
C2 C1 S1 122.21(15) . .
O7 C2 C3 124.68(17) . .
O7 C2 C1 115.48(17) . .
C3 C2 C1 119.83(17) . .
C4 C3 C2 120.17(17) . .
C4 C3 H3 119.9 . .
C2 C3 H3 119.9 . .
O8 C4 C3 124.68(17) . .
O8 C4 C5 115.57(17) . .
C3 C4 C5 119.74(18) . .
C6 C5 C4 119.87(17) . .
C6 C5 S2 117.92(14) . .
C4 C5 S2 121.88(15) . .
C1 C6 C5 120.66(18) . .
C1 C6 H6 119.7 . .
C5 C6 H6 119.7 . .
C8 C7 C12 122.38(19) . .
C8 C7 O5 118.07(17) . .
C12 C7 O5 119.31(17) . .
C7 C8 C9 118.63(18) . .
C7 C8 H8 120.7 . .
C9 C8 H8 120.7 . .
C8 C9 C10 121.14(18) . .
C8 C9 H9 119.4 . .
C10 C9 H9 119.4 . .
C9 C10 C11 118.01(18) . .
C9 C10 C13 121.13(18) . .
C11 C10 C13 120.82(18) . .
C12 C11 C10 121.37(19) . .
C12 C11 H11 119.3 . .
C10 C11 H11 119.3 . .
C7 C12 C11 118.42(19) . .
C7 C12 H12 120.8 . .
C11 C12 H12 120.8 . .
C18 C13 C14 117.83(19) . .
C18 C13 C10 121.45(18) . .
C14 C13 C10 120.58(18) . .
C15 C14 C13 122.03(19) . .
C15 C14 H14 119.0 . .
C13 C14 H14 119.0 . .
C16 C15 C14 118.07(19) . .
C16 C15 H15 121.0 . .
C14 C15 H15 121.0 . .
C15 C16 C17 121.95(19) . .
C15 C16 O3 120.19(18) . 2
C17 C16 O3 117.60(17) . 2
C18 C17 C16 118.91(18) . .
C18 C17 H17 120.5 . .
C16 C17 H17 120.5 . .
C17 C18 C13 121.21(19) . .
C17 C18 H18 119.4 . .
C13 C18 H18 119.4 . .
O7 C19 C20 106.50(17) . .
O7 C19 H19A 110.4 . .
C20 C19 H19A 110.4 . .
O7 C19 H19B 110.4 . .
C20 C19 H19B 110.4 . .
H19A C19 H19B 108.6 . .
C19 C20 C21 114.98(18) . .
C19 C20 H20A 108.5 . .
C21 C20 H20A 108.5 . .
C19 C20 H20B 108.5 . .
C21 C20 H20B 108.5 . .
H20A C20 H20B 107.5 . .
C22 C21 C20 114.00(19) . .
C22 C21 H21A 108.8 . .
C20 C21 H21A 108.8 . .
C22 C21 H21B 108.8 . .
C20 C21 H21B 108.8 . .
H21A C21 H21B 107.6 . .
C21 C22 C23 113.3(2) . .
C21 C22 H22A 108.9 . .
C23 C22 H22A 108.9 . .
C21 C22 H22B 108.9 . .
C23 C22 H22B 108.9 . .
H22A C22 H22B 107.7 . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
O8 C24 C25 107.12(15) . .
O8 C24 H24A 110.3 . .
C25 C24 H24A 110.3 . .
O8 C24 H24B 110.3 . .
C25 C24 H24B 110.3 . .
H24A C24 H24B 108.5 . .
C24 C25 C26 114.29(17) . .
C24 C25 H25A 108.7 . .
C26 C25 H25A 108.7 . .
C24 C25 H25B 108.7 . .
C26 C25 H25B 108.7 . .
H25A C25 H25B 107.6 . .
C25 C26 C27 114.26(19) . .
C25 C26 H26A 108.7 . .
C27 C26 H26A 108.7 . .
C25 C26 H26B 108.7 . .
C27 C26 H26B 108.7 . .
H26A C26 H26B 107.6 . .
C28 C27 C26 114.0(2) . .
C28 C27 H27A 108.8 . .
C26 C27 H27A 108.8 . .
C28 C27 H27B 108.8 . .
C26 C27 H27B 108.8 . .
H27A C27 H27B 107.6 . .
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 . .
C30 C29 H29A 109.5 . .
C30 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C30 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
O9 C30 C29 121.9(2) . .
O9 C30 C31 120.9(2) . .
C29 C30 C31 117.2(2) . .
C30 C31 H31A 109.5 . .
C30 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C30 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C33 C32 H32A 109.5 . .
C33 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C33 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
O10 C33 C32 121.4(3) . .
O10 C33 C34 119.6(3) . .
C32 C33 C34 118.9(3) . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C36 C35 C37 113.4(6) . 2_465
C36 C35 H35A 110.5(7) . .
C37 C35 H35A 136.1(6) 2_465 .
C36 C35 H35B 113.1(6) . .
C37 C35 H35B 54.8(4) 2_465 .
H35A C35 H35B 107.9(6) . .
C36 C35 H35C 112.5(5) . .
C37 C35 H35C 56.1(4) 2_465 .
H35A C35 H35C 105.3(6) . .
H35B C35 H35C 107.2(7) . .
O11 C36 C37 120.9(6) . .
O11 C36 C35 121.2(7) . .
C37 C36 C35 117.8(7) . .
C36 C37 C35 128.7(6) . 2_465
C36 C37 H37A 109.2(7) . .
C35 C37 H37A 122.0(6) 2_465 .
C36 C37 H37B 113.5(6) . .
C35 C37 H37B 54.8(4) 2_465 .
H37A C37 H37B 105.8(6) . .
C36 C37 H37C 112.4(6) . .
C35 C37 H37C 54.4(4) 2_465 .
H37A C37 H37C 106.4(6) . .
H37B C37 H37C 109.0(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 O1 1.4305(16) .
S1 O2 1.4309(16) .
S1 O3 1.5893(14) .
S1 C1 1.773(2) .
S2 O4 1.4299(15) .
S2 O6 1.4311(15) .
S2 O5 1.6054(15) .
S2 C5 1.758(2) .
O3 C16 1.425(2) 2
O5 C7 1.428(2) .
O7 C2 1.353(2) .
O7 C19 1.455(2) .
O8 C4 1.354(2) .
O8 C24 1.463(2) .
O9 C30 1.215(3) .
O10 C33 1.202(3) .
O11 C36 1.230(8) .
C1 C6 1.389(3) .
C1 C2 1.417(3) .
C2 C3 1.404(3) .
C3 C4 1.394(3) .
C3 H3 0.9300 .
C4 C5 1.418(3) .
C5 C6 1.395(3) .
C6 H6 0.9300 .
C7 C8 1.380(3) .
C7 C12 1.386(3) .
C8 C9 1.390(3) .
C8 H8 0.9300 .
C9 C10 1.404(3) .
C9 H9 0.9300 .
C10 C11 1.407(3) .
C10 C13 1.486(3) .
C11 C12 1.386(3) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 C18 1.397(3) .
C13 C14 1.407(3) .
C14 C15 1.388(3) .
C14 H14 0.9300 .
C15 C16 1.385(3) .
C15 H15 0.9300 .
C16 C17 1.391(3) .
C16 O3 1.425(2) 2
C17 C18 1.390(3) .
C17 H17 0.9300 .
C18 H18 0.9300 .
C19 C20 1.516(3) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 C21 1.532(3) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 C22 1.529(3) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 C23 1.537(4) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C24 C25 1.519(3) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 C26 1.535(3) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C26 C27 1.535(3) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C27 C28 1.504(3) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C29 C30 1.506(3) .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 C31 1.507(3) .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C32 C33 1.486(5) .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C33 C34 1.496(4) .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
C35 C36 1.508(9) .
C35 C37 1.581(10) 2_465
C35 H35A 0.982(8) .
C35 H35B 0.958(7) .
C35 H35C 0.991(6) .
C36 C37 1.469(9) .
C37 C35 1.581(10) 2_465
C37 H37A 0.999(7) .
C37 H37B 0.967(7) .
C37 H37C 0.958(6) .
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
O1 S1 O3 C16 -42.04(16) . 2
O2 S1 O3 C16 -171.22(14) . 2
C1 S1 O3 C16 72.52(15) . 2
O4 S2 O5 C7 171.63(13) . .
O6 S2 O5 C7 43.29(15) . .
C5 S2 O5 C7 -72.61(15) . .
O1 S1 C1 C6 -18.58(18) . .
O2 S1 C1 C6 113.55(17) . .
O3 S1 C1 C6 -135.45(15) . .
O1 S1 C1 C2 170.68(15) . .
O2 S1 C1 C2 -57.19(18) . .
O3 S1 C1 C2 53.81(18) . .
C19 O7 C2 C3 -7.7(3) . .
C19 O7 C2 C1 172.07(17) . .
C6 C1 C2 O7 -179.37(17) . .
S1 C1 C2 O7 -8.8(2) . .
C6 C1 C2 C3 0.4(3) . .
S1 C1 C2 C3 170.90(15) . .
O7 C2 C3 C4 179.08(18) . .
C1 C2 C3 C4 -0.6(3) . .
C24 O8 C4 C3 -8.2(3) . .
C24 O8 C4 C5 173.00(16) . .
C2 C3 C4 O8 -178.36(17) . .
C2 C3 C4 C5 0.4(3) . .
O8 C4 C5 C6 178.99(17) . .
C3 C4 C5 C6 0.1(3) . .
O8 C4 C5 S2 5.7(2) . .
C3 C4 C5 S2 -173.11(15) . .
O4 S2 C5 C6 -117.14(16) . .
O6 S2 C5 C6 14.80(18) . .
O5 S2 C5 C6 131.79(16) . .
O4 S2 C5 C4 56.23(18) . .
O6 S2 C5 C4 -171.83(15) . .
O5 S2 C5 C4 -54.84(17) . .
C2 C1 C6 C5 0.2(3) . .
S1 C1 C6 C5 -170.83(15) . .
C4 C5 C6 C1 -0.4(3) . .
S2 C5 C6 C1 173.11(15) . .
S2 O5 C7 C8 103.22(19) . .
S2 O5 C7 C12 -82.3(2) . .
C12 C7 C8 C9 -0.6(3) . .
O5 C7 C8 C9 173.78(17) . .
C7 C8 C9 C10 -1.3(3) . .
C8 C9 C10 C11 2.7(3) . .
C8 C9 C10 C13 -174.95(19) . .
C9 C10 C11 C12 -2.5(3) . .
C13 C10 C11 C12 175.21(19) . .
C8 C7 C12 C11 0.8(3) . .
O5 C7 C12 C11 -173.47(18) . .
C10 C11 C12 C7 0.8(3) . .
C9 C10 C13 C18 -145.2(2) . .
C11 C10 C13 C18 37.1(3) . .
C9 C10 C13 C14 39.0(3) . .
C11 C10 C13 C14 -138.6(2) . .
C18 C13 C14 C15 0.1(3) . .
C10 C13 C14 C15 176.05(19) . .
C13 C14 C15 C16 0.2(3) . .
C14 C15 C16 C17 -0.3(3) . .
C14 C15 C16 O3 -174.19(18) . 2
C15 C16 C17 C18 0.0(3) . .
O3 C16 C17 C18 174.04(18) 2 .
C16 C17 C18 C13 0.4(3) . .
C14 C13 C18 C17 -0.5(3) . .
C10 C13 C18 C17 -176.33(19) . .
C2 O7 C19 C20 -175.08(17) . .
O7 C19 C20 C21 58.6(3) . .
C19 C20 C21 C22 177.2(2) . .
C20 C21 C22 C23 178.7(2) . .
C4 O8 C24 C25 -173.22(16) . .
O8 C24 C25 C26 65.3(2) . .
C24 C25 C26 C27 177.73(18) . .
C25 C26 C27 C28 -63.7(3) . .
C37 C35 C36 O11 179.2(6) 2_465 .
C37 C35 C36 C37 1.0(8) 2_465 .
O11 C36 C37 C35 -179.4(6) . 2_465
C35 C36 C37 C35 -1.2(10) . 2_465
