#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:37:58 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178908 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/37/4113728.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_4113728
loop_
_publ_author_name
'Philip R. A. Webber'
'Paul D. Beer'
'George Z. Chen'
'Vitor Felix'
'Michael G. B. Drew'
_publ_section_title
;
 Bis(calix[4]diquinone) Receptors: Cesium- and Rubidium-Selective
 Redox-Active Ionophores
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5774
_journal_page_last               5785
_journal_paper_doi               10.1021/ja029740t
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C90 H106 O16 S4'
_chemical_formula_weight         1571.99
_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                116.736(10)
_cell_angle_beta                 99.688(10)
_cell_angle_gamma                105.312(10)
_cell_formula_units_Z            1
_cell_length_a                   13.50(2)
_cell_length_b                   14.06(2)
_cell_length_c                   14.01(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2160(5)
_computing_cell_refinement       XDS
_computing_data_collection       'XDS (Kabsch, 1991)'
_computing_data_reduction        XDS
_computing_molecular_graphics    PLATON(Spek,1994)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Marresearch Image Plate'
_diffrn_measurement_method
'95 frames at 2^o intervals, counting time 5 min.'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.2139
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7583
_diffrn_reflns_theta_max         26.14
_diffrn_reflns_theta_min         1.96
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_diffrn_standards_number         n/a
_exptl_absorpt_coefficient_mu    0.174
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_F_000             838
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.667
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       0.006(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.920
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     501
_refine_ls_number_reflns         7583
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.923
_refine_ls_R_factor_all          0.3841
_refine_ls_R_factor_gt           0.1218
_refine_ls_shift/su_max          0.084
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3081
_refine_ls_wR_factor_ref         0.4148
_reflns_number_gt                1757
_reflns_number_total             7583
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja029740tsi20021223_083431_2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4113728
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C11 C 0.6785(6) 0.3808(8) 0.1569(7) 0.066(2) Uani 1 d . . .
C12 C 0.6212(7) 0.2877(9) 0.1570(7) 0.077(3) Uani 1 d . . .
H12 H 0.6534 0.2357 0.1531 0.093 Uiso 1 calc R . .
C13 C 0.5093(8) 0.2617(9) 0.1631(8) 0.081(3) Uani 1 d . . .
C14 C 0.4588(7) 0.3449(8) 0.1615(7) 0.073(3) Uani 1 d . . .
H14 H 0.3874 0.3309 0.1610 0.088 Uiso 1 calc R . .
C15 C 0.5147(7) 0.4387(8) 0.1607(7) 0.069(2) Uani 1 d . . .
C16 C 0.6242(7) 0.4579(8) 0.1516(7) 0.069(2) Uani 1 d . . .
C17 C 0.4626(6) 0.5207(8) 0.1550(7) 0.072(3) Uani 1 d . . .
H17A H 0.3897 0.4942 0.1576 0.086 Uiso 1 calc R . .
H17B H 0.4552 0.5133 0.0817 0.086 Uiso 1 calc R . .
C21 C 0.5201(6) 0.6493(8) 0.2460(8) 0.066(2) Uani 1 d . . .
C22 C 0.5263(7) 0.7296(9) 0.2124(8) 0.071(3) Uani 1 d . . .
H22 H 0.4950 0.7026 0.1360 0.085 Uiso 1 calc R . .
C23 C 0.5772(7) 0.8489(9) 0.2882(8) 0.071(2) Uani 1 d . . .
C24 C 0.6247(7) 0.8838(9) 0.4013(8) 0.077(3) Uani 1 d . . .
H24 H 0.6587 0.9627 0.4535 0.092 Uiso 1 calc R . .
C25 C 0.6251(7) 0.8101(9) 0.4420(8) 0.069(2) Uani 1 d . . .
C26 C 0.5656(6) 0.6889(9) 0.3614(8) 0.068(3) Uani 1 d . . .
C27 C 0.6784(7) 0.8588(8) 0.5681(7) 0.081(3) Uani 1 d . . .
H27A H 0.7238 0.9397 0.6026 0.097 Uiso 1 calc R . .
H27B H 0.6211 0.8553 0.6015 0.097 Uiso 1 calc R . .
C31 C 0.7471(7) 0.8022(8) 0.6009(7) 0.072(3) Uani 1 d . . .
C32 C 0.7339(7) 0.7735(8) 0.6774(8) 0.077(3) Uani 1 d . . .
H32 H 0.6758 0.7807 0.7035 0.092 Uiso 1 calc R . .
C33 C 0.8066(8) 0.7306(9) 0.7237(8) 0.088(3) Uani 1 d . . .
C34 C 0.8968(7) 0.7164(9) 0.6760(8) 0.089(3) Uani 1 d . . .
H34 H 0.9426 0.6870 0.7008 0.107 Uiso 1 calc R . .
C35 C 0.9133(7) 0.7443(9) 0.5999(8) 0.088(3) Uani 1 d . . .
C36 C 0.8405(7) 0.7918(9) 0.5587(8) 0.083(3) Uani 1 d . . .
C37 C 1.0099(8) 0.7377(11) 0.5569(8) 0.115(4) Uani 1 d . . .
H37A H 1.0482 0.7055 0.5914 0.137 Uiso 1 calc R . .
H37B H 1.0591 0.8164 0.5870 0.137 Uiso 1 calc R . .
C41 C 0.9925(7) 0.6705(9) 0.4297(7) 0.083(3) Uani 1 d . . .
C42 C 1.0745(7) 0.7029(9) 0.3926(8) 0.079(3) Uani 1 d . . .
H42 H 1.1365 0.7683 0.4451 0.095 Uiso 1 calc R . .
C43 C 1.0712(8) 0.6437(9) 0.2798(9) 0.076(3) Uani 1 d . . .
C44 C 0.9724(8) 0.5504(8) 0.2059(8) 0.080(3) Uani 1 d . . .
H44 H 0.9638 0.5110 0.1292 0.096 Uiso 1 calc R . .
C45 C 0.8884(7) 0.5135(8) 0.2387(8) 0.073(3) Uani 1 d . . .
C46 C 0.8972(8) 0.5749(10) 0.3535(9) 0.087(3) Uani 1 d . . .
C47 C 0.7908(7) 0.4027(8) 0.1465(8) 0.086(3) Uani 1 d . . .
H47A H 0.7854 0.4002 0.0754 0.103 Uiso 1 calc R . .
H47B H 0.8088 0.3381 0.1395 0.103 Uiso 1 calc R . .
O100 O 0.4634(5) 0.1834(6) 0.1739(6) 0.092(2) Uani 1 d . . .
O150 O 0.6708(5) 0.5361(6) 0.1352(5) 0.089(2) Uani 1 d . . .
O300 O 0.7946(5) 0.7044(6) 0.7935(6) 0.098(2) Uani 1 d . . .
O350 O 0.8595(5) 0.8313(7) 0.5012(6) 0.113(3) Uani 1 d . . .
C200 C 0.5766(9) 0.9375(9) 0.2521(9) 0.090(3) Uani 1 d . . .
C201 C 0.5455(16) 0.8871(10) 0.1279(10) 0.187(8) Uani 1 d . . .
C202 C 0.6910(10) 1.0314(12) 0.3041(14) 0.158(6) Uani 1 d . . .
H20A H 0.6863 1.0999 0.3081 0.189 Uiso 1 calc R . .
H20B H 0.7342 1.0050 0.2579 0.189 Uiso 1 calc R . .
H20C H 0.7243 1.0481 0.3790 0.189 Uiso 1 calc R . .
C203 C 0.5089(13) 1.0041(14) 0.3100(14) 0.177(7) Uani 1 d . . .
H20D H 0.4330 0.9605 0.2659 0.212 Uiso 1 calc R . .
H20E H 0.5311 1.0776 0.3156 0.212 Uiso 1 calc R . .
H20F H 0.5205 1.0155 0.3846 0.212 Uiso 1 calc R . .
C400 C 1.1640(7) 0.6753(10) 0.2381(9) 0.091(3) Uani 1 d . . .
C401 C 1.2639(11) 0.7693(14) 0.3342(12) 0.198(8) Uani 1 d . . .
H40A H 1.2499 0.8382 0.3714 0.238 Uiso 1 calc R . .
H40B H 1.3226 0.7839 0.3058 0.238 Uiso 1 calc R . .
H40C H 1.2835 0.7464 0.3872 0.238 Uiso 1 calc R . .
C402 C 1.1320(12) 0.7043(15) 0.1499(14) 0.182(7) Uani 1 d . . .
H40D H 1.1386 0.7832 0.1863 0.218 Uiso 1 calc R . .
H40E H 1.0579 0.6545 0.1020 0.218 Uiso 1 calc R . .
H40F H 1.1789 0.6938 0.1049 0.218 Uiso 1 calc R . .
C403 C 1.1928(10) 0.5701(12) 0.1770(13) 0.153(6) Uani 1 d . . .
H40G H 1.2544 0.5913 0.1545 0.184 Uiso 1 calc R . .
H40H H 1.1317 0.5097 0.1111 0.184 Uiso 1 calc R . .
H40I H 1.2103 0.5433 0.2272 0.184 Uiso 1 calc R . .
O250 O 0.5606(4) 0.6132(5) 0.4008(5) 0.0686(16) Uani 1 d . . .
C251 C 0.4548(8) 0.5589(9) 0.4016(9) 0.099(3) Uani 1 d . . .
H25A H 0.4536 0.4945 0.4111 0.119 Uiso 1 calc R . .
H25B H 0.4010 0.5286 0.3290 0.119 Uiso 1 calc R . .
C252 C 0.4241(7) 0.6402(10) 0.4944(9) 0.105(4) Uani 1 d . . .
H25C H 0.4125 0.6979 0.4791 0.126 Uiso 1 calc R . .
H25D H 0.4819 0.6794 0.5666 0.126 Uiso 1 calc R . .
C253 C 0.3092(10) 0.5619(14) 0.4988(12) 0.175(8) Uani 1 d . . .
H25E H 0.2540 0.5163 0.4242 0.210 Uiso 1 calc R . .
H25F H 0.3230 0.5097 0.5217 0.210 Uiso 1 calc R . .
C254 C 0.2753(12) 0.6304(16) 0.5702(16) 0.188(7) Uani 1 d . . .
H25G H 0.2507 0.6751 0.5427 0.226 Uiso 1 calc R . .
H25H H 0.3327 0.6828 0.6431 0.226 Uiso 1 calc R . .
C255 C 0.1742(10) 0.5448(14) 0.5802(11) 0.153(7) Uani 1 d . . .
H25I H 0.1459 0.5938 0.6326 0.184 Uiso 1 calc R . .
H25J H 0.1175 0.4997 0.5066 0.184 Uiso 1 calc R . .
O450 O 0.1864(5) 0.4660(9) 0.6134(6) 0.122(3) Uani 1 d . . .
S81 S 0.9113(6) 0.8869(6) 0.1986(6) 0.214(3) Uani 1 d . A 1
O82 O 1.0203(12) 0.9280(12) 0.1984(12) 0.224(6) Uani 1 d . A 1
C83 C 0.8300(17) 0.7390(16) 0.0845(16) 0.229(9) Uani 1 d . A 1
H83A H 0.8600 0.6882 0.0949 0.275 Uiso 1 calc R A 1
H83B H 0.8305 0.7320 0.0132 0.275 Uiso 1 calc R A 1
H83C H 0.7564 0.7186 0.0850 0.275 Uiso 1 calc R A 1
C84 C 0.9099(18) 0.860(2) 0.3008(15) 0.275(13) Uani 1 d . A 1
H84A H 0.9279 0.9312 0.3706 0.330 Uiso 1 calc R A 1
H84B H 0.9625 0.8275 0.3083 0.330 Uiso 1 calc R A 1
H84C H 0.8387 0.8073 0.2835 0.330 Uiso 1 calc R A 1
S91 S 0.8701(9) 0.1163(10) 0.0714(8) 0.162(5) Uiso 0.495(14) d PD B 2
O92 O 0.8285(8) 0.1756(9) 0.1612(9) 0.160(3) Uiso 0.495(14) d PD B 2
C93 C 0.938(3) 0.176(3) 0.011(3) 0.209(16) Uiso 0.495(14) d PD B 2
H93A H 0.9841 0.2549 0.0671 0.251 Uiso 0.495(14) calc PR B 2
H93B H 0.8873 0.1732 -0.0479 0.251 Uiso 0.495(14) calc PR B 2
H93C H 0.9816 0.1344 -0.0203 0.251 Uiso 0.495(14) calc PR B 2
C94 C 0.802(4) -0.037(2) 0.003(4) 0.30(3) Uiso 0.495(14) d PD B 2
H94A H 0.7263 -0.0559 -0.0037 0.361 Uiso 0.495(14) calc PR B 2
H94B H 0.8344 -0.0632 0.0481 0.361 Uiso 0.495(14) calc PR B 2
H94C H 0.8087 -0.0737 -0.0704 0.361 Uiso 0.495(14) calc PR B 2
S71 S 0.8014(13) 0.0592(13) 0.0543(11) 0.212(6) Uiso 0.505(14) d PD B 3
O72 O 0.8285(8) 0.1756(9) 0.1612(9) 0.160(3) Uiso 0.505(14) d PD B 3
C73 C 0.7643(18) 0.073(2) -0.0621(17) 0.121(9) Uiso 0.505(14) d PD B 3
H73A H 0.7964 0.0346 -0.1165 0.145 Uiso 0.505(14) calc PR B 3
H73B H 0.7896 0.1531 -0.0383 0.145 Uiso 0.505(14) calc PR B 3
H73C H 0.6864 0.0384 -0.0960 0.145 Uiso 0.505(14) calc PR B 3
C74 C 0.918(2) 0.037(4) 0.025(3) 0.221(17) Uiso 0.505(14) d PD B 3
H74A H 0.9564 0.0242 0.0794 0.265 Uiso 0.505(14) calc PR B 3
H74B H 0.9657 0.1035 0.0280 0.265 Uiso 0.505(14) calc PR B 3
H74C H 0.8968 -0.0295 -0.0499 0.265 Uiso 0.505(14) calc PR B 3
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'
N N 0.0061 0.0033 '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
C12 C11 C16 118.4(8) .
C12 C11 C47 122.9(9) .
C16 C11 C47 118.2(9) .
C11 C12 C13 124.1(9) .
O100 C13 C12 122.8(10) .
O100 C13 C14 121.7(9) .
C12 C13 C14 115.4(9) .
C15 C14 C13 121.4(8) .
C14 C15 C16 120.5(9) .
C14 C15 C17 121.5(8) .
C16 C15 C17 117.6(8) .
O150 C16 C15 120.8(9) .
O150 C16 C11 119.5(8) .
C15 C16 C11 119.7(9) .
C15 C17 C21 118.2(7) .
C22 C21 C26 119.1(9) .
C22 C21 C17 118.4(9) .
C26 C21 C17 122.5(9) .
C21 C22 C23 123.1(9) .
C24 C23 C22 115.6(9) .
C24 C23 C200 121.4(9) .
C22 C23 C200 122.9(9) .
C25 C24 C23 125.3(9) .
C24 C25 C26 116.4(9) .
C24 C25 C27 120.4(9) .
C26 C25 C27 123.0(9) .
O250 C26 C21 122.0(9) .
O250 C26 C25 117.8(9) .
C21 C26 C25 120.1(9) .
C31 C27 C25 117.8(8) .
C32 C31 C36 118.8(9) .
C32 C31 C27 120.7(8) .
C36 C31 C27 120.1(8) .
C31 C32 C33 123.7(9) .
O300 C33 C32 123.7(9) .
O300 C33 C34 120.0(11) .
C32 C33 C34 116.2(10) .
C35 C34 C33 122.1(10) .
C34 C35 C36 119.9(9) .
C34 C35 C37 122.3(10) .
C36 C35 C37 117.7(9) .
O350 C36 C31 118.0(10) .
O350 C36 C35 122.5(8) .
C31 C36 C35 119.2(8) .
C35 C37 C41 121.0(8) .
C42 C41 C46 120.0(9) .
C42 C41 C37 118.6(9) .
C46 C41 C37 121.4(9) .
C41 C42 C43 123.8(9) .
C44 C43 C42 114.0(8) .
C44 C43 C400 121.5(9) .
C42 C43 C400 124.5(10) .
C45 C44 C43 124.5(8) .
C44 C45 C46 119.0(9) .
C44 C45 C47 116.7(8) .
C46 C45 C47 124.3(8) .
O450 C46 C41 122.8(9) 2_666
O450 C46 C45 118.5(9) 2_666
C41 C46 C45 118.6(8) .
C11 C47 C45 120.7(7) .
C201 C200 C202 106.6(11) .
C201 C200 C23 113.5(9) .
C202 C200 C23 109.4(9) .
C201 C200 C203 115.3(12) .
C202 C200 C203 103.0(11) .
C23 C200 C203 108.3(9) .
C401 C400 C402 111.9(12) .
C401 C400 C43 111.3(9) .
C402 C400 C43 112.0(9) .
C401 C400 C403 107.3(11) .
C402 C400 C403 104.4(11) .
C43 C400 C403 109.5(9) .
C26 O250 C251 114.5(6) .
O250 C251 C252 112.8(8) .
C251 C252 C253 107.7(9) .
C254 C253 C252 109.1(14) .
C253 C254 C255 104.5(16) .
O450 C255 C254 122.7(13) .
C46 O450 C255 114.0(8) 2_666
O82 S81 C84 110.7(11) .
O82 S81 C83 113.3(10) .
C84 S81 C83 95.5(12) .
O92 S91 C93 124.8(16) .
O92 S91 C94 110(2) .
C93 S91 C94 122(2) .
O72 S71 C73 107.9(13) .
O72 S71 C74 113.2(17) .
C73 S71 C74 91.7(15) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C11 C12 1.335(11) .
C11 C16 1.480(12) .
C11 C47 1.510(11) .
C12 C13 1.483(12) .
C13 O100 1.201(10) .
C13 C14 1.508(13) .
C14 C15 1.342(11) .
C15 C16 1.469(12) .
C15 C17 1.523(12) .
C16 O150 1.253(10) .
C17 C21 1.533(12) .
C21 C22 1.395(11) .
C21 C26 1.407(11) .
C22 C23 1.398(12) .
C23 C24 1.398(12) .
C23 C200 1.542(12) .
C24 C25 1.391(12) .
C25 C26 1.437(12) .
C25 C27 1.527(12) .
C26 O250 1.394(10) .
C27 C31 1.511(12) .
C31 C32 1.327(11) .
C31 C36 1.492(11) .
C32 C33 1.483(14) .
C33 O300 1.210(11) .
C33 C34 1.500(12) .
C34 C35 1.324(13) .
C35 C36 1.499(14) .
C35 C37 1.534(12) .
C36 O350 1.192(10) .
C37 C41 1.534(12) .
C41 C42 1.357(12) .
C41 C46 1.391(13) .
C42 C43 1.401(12) .
C43 C44 1.400(12) .
C43 C400 1.515(11) .
C44 C45 1.358(11) .
C45 C46 1.407(12) .
C45 C47 1.537(12) .
C46 O450 1.375(11) 2_666
C200 C201 1.480(15) .
C200 C202 1.529(15) .
C200 C203 1.546(15) .
C400 C401 1.492(16) .
C400 C402 1.499(16) .
C400 C403 1.533(15) .
O250 C251 1.434(10) .
C251 C252 1.505(13) .
C252 C253 1.677(16) .
C253 C254 1.286(17) .
C254 C255 1.636(18) .
C255 O450 1.416(17) .
O450 C46 1.375(11) 2_666
S81 O82 1.432(12) .
S81 C84 1.634(14) .
S81 C83 1.816(18) .
S91 O92 1.460(11) .
S91 C93 1.656(18) .
S91 C94 1.79(2) .
S71 O72 1.533(13) .
S71 C73 1.733(16) .
S71 C74 1.771(19) .
