#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:21:35 +0100 (vie 25 de mar de 2016) $
#$Revision: 180074 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/20/7052054.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_7052054
loop_
_publ_author_name
'Alberto, Roger'
'Angst, Daniela'
'Ortner, Kirstin'
'Abram, Ulrich'
'Schubiger, P. August'
'Kaden, Thomas A.'
_publ_section_title
;
 Syntheses of a series of S6 thioether cages and their coordination
 chemistry with Ag+
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              409
_journal_paper_doi               10.1039/b606510b
_journal_volume                  31
_journal_year                    2007
_chemical_formula_moiety         'C19 H36 O S6'
_chemical_formula_sum            'C19 H36 O S6'
_chemical_formula_weight         472.84
_chemical_name_systematic
;
3-S6-Hydroxy cage
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   constr
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.160(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.186(4)
_cell_length_b                   26.587(4)
_cell_length_c                   10.255(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.08
_cell_measurement_theta_min      13.40
_cell_volume                     4864.6(16)
_computing_cell_refinement       SET4
_computing_data_collection       CAD4
_computing_data_reduction        HELENA
_computing_molecular_graphics    ORTEP
_computing_publication_material  WINGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  CAD4
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0405
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            9737
_diffrn_reflns_theta_full        65.00
_diffrn_reflns_theta_max         65.00
_diffrn_reflns_theta_min         5.23
_diffrn_standards_decay_%        .5
_diffrn_standards_interval_count 300
_diffrn_standards_interval_time  3600
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.239
_exptl_absorpt_correction_T_max  0.900
_exptl_absorpt_correction_T_min  0.5877
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.754
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       0.00048(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     486
_refine_ls_number_reflns         8238
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0899
_refine_ls_R_factor_gt           0.0552
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0754P)²+4.3216P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1378
_refine_ls_wR_factor_ref         0.1604
_reflns_number_gt                5657
_reflns_number_total             8238
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b606510b.txt
_cod_data_source_block           ligand11
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'psi-scans' was replaced
with 'psi-scan' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7052054
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
O1 O 0.14427(17) -0.01144(12) 0.4621(4) 0.0851(10) Uani 1 1 d . . .
H1 H 0.1233 -0.0384 0.4422 0.128 Uiso 1 1 calc R . .
C2 C 0.2225(2) -0.01949(15) 0.5040(5) 0.0695(12) Uani 1 1 d . . .
H2A H 0.2416 -0.0357 0.4327 0.083 Uiso 1 1 calc R . .
H2B H 0.2305 -0.0422 0.5796 0.083 Uiso 1 1 calc R . .
C3 C 0.2671(2) 0.02930(14) 0.5432(4) 0.0591(10) Uani 1 1 d . . .
C4 C 0.2547(2) 0.06687(15) 0.4263(4) 0.0607(10) Uani 1 1 d . . .
H4A H 0.2861 0.0962 0.4507 0.073 Uiso 1 1 calc R . .
H4B H 0.2029 0.0779 0.4091 0.073 Uiso 1 1 calc R . .
S5 S 0.27622(7) 0.03934(4) 0.27605(12) 0.0744(3) Uani 1 1 d . . .
C6 C 0.2541(3) 0.09147(18) 0.1616(5) 0.0752(13) Uani 1 1 d . . .
H6A H 0.2504 0.0790 0.0717 0.090 Uiso 1 1 calc R . .
H6B H 0.2054 0.1048 0.1690 0.090 Uiso 1 1 calc R . .
C7 C 0.3112(2) 0.13408(17) 0.1847(5) 0.0713(12) Uani 1 1 d . . .
H7A H 0.2923 0.1620 0.1271 0.086 Uiso 1 1 calc R . .
H7B H 0.3168 0.1455 0.2759 0.086 Uiso 1 1 calc R . .
C8 C 0.3875(3) 0.11903(19) 0.1587(5) 0.0773(13) Uani 1 1 d . . .
H8A H 0.3863 0.1211 0.0638 0.093 Uiso 1 1 calc R . .
H8B H 0.3967 0.0842 0.1850 0.093 Uiso 1 1 calc R . .
S9 S 0.46486(7) 0.15678(5) 0.24397(14) 0.0812(4) Uani 1 1 d . . .
C10 C 0.4758(3) 0.12906(16) 0.4087(5) 0.0672(11) Uani 1 1 d . . .
H10A H 0.4267 0.1197 0.4245 0.081 Uiso 1 1 calc R . .
H10B H 0.5052 0.0985 0.4108 0.081 Uiso 1 1 calc R . .
C11 C 0.3504(2) 0.01680(16) 0.5807(5) 0.0656(11) Uani 1 1 d . . .
H11A H 0.3783 0.0479 0.5999 0.079 Uiso 1 1 calc R . .
H11B H 0.3660 0.0013 0.5048 0.079 Uiso 1 1 calc R . .
S12 S 0.37483(7) -0.02468(5) 0.72198(15) 0.0874(4) Uani 1 1 d . . .
C13 C 0.4731(3) -0.01015(17) 0.7658(5) 0.0775(13) Uani 1 1 d . . .
H13A H 0.4981 -0.0372 0.8205 0.093 Uiso 1 1 calc R . .
H13B H 0.4934 -0.0091 0.6851 0.093 Uiso 1 1 calc R . .
C14 C 0.4916(3) 0.03923(17) 0.8400(5) 0.0766(13) Uani 1 1 d . . .
H14A H 0.4885 0.0344 0.9325 0.092 Uiso 1 1 calc R . .
H14B H 0.4545 0.0642 0.8030 0.092 Uiso 1 1 calc R . .
C15 C 0.5694(3) 0.05900(19) 0.8324(5) 0.0847(15) Uani 1 1 d . . .
H15A H 0.6059 0.0327 0.8609 0.102 Uiso 1 1 calc R . .
H15B H 0.5813 0.0869 0.8937 0.102 Uiso 1 1 calc R . .
S16 S 0.57825(7) 0.07970(5) 0.66831(14) 0.0809(4) Uani 1 1 d . . .
C17 C 0.5192(2) 0.13537(16) 0.6552(5) 0.0683(12) Uani 1 1 d . . .
H17A H 0.4692 0.1255 0.6652 0.082 Uiso 1 1 calc R . .
H17B H 0.5390 0.1581 0.7275 0.082 Uiso 1 1 calc R . .
C18 C 0.2371(2) 0.05292(16) 0.6604(5) 0.0683(11) Uani 1 1 d . . .
H18A H 0.2333 0.0265 0.7239 0.082 Uiso 1 1 calc R . .
H18B H 0.1867 0.0651 0.6266 0.082 Uiso 1 1 calc R . .
S19 S 0.29096(7) 0.10424(4) 0.74908(13) 0.0755(3) Uani 1 1 d . . .
C20 C 0.2430(2) 0.15945(16) 0.6712(6) 0.0763(13) Uani 1 1 d . . .
H20A H 0.2392 0.1576 0.5757 0.092 Uiso 1 1 calc R . .
H20B H 0.1926 0.1608 0.6895 0.092 Uiso 1 1 calc R . .
C21 C 0.2861(3) 0.20691(17) 0.7249(6) 0.0804(14) Uani 1 1 d . . .
H21A H 0.2594 0.2359 0.6821 0.097 Uiso 1 1 calc R . .
H21B H 0.2861 0.2094 0.8193 0.097 Uiso 1 1 calc R . .
C22 C 0.3661(3) 0.20926(17) 0.7052(5) 0.0741(13) Uani 1 1 d . . .
H22A H 0.3945 0.1817 0.7525 0.089 Uiso 1 1 calc R . .
H22B H 0.3888 0.2406 0.7412 0.089 Uiso 1 1 calc R . .
S23 S 0.36913(7) 0.20525(5) 0.53017(13) 0.0788(4) Uani 1 1 d . . .
C24 C 0.4675(3) 0.21229(16) 0.5286(5) 0.0746(13) Uani 1 1 d . . .
H24A H 0.4722 0.2331 0.4531 0.090 Uiso 1 1 calc R . .
H24B H 0.4903 0.2305 0.6081 0.090 Uiso 1 1 calc R . .
C25 C 0.5137(2) 0.16370(15) 0.5218(5) 0.0675(12) Uani 1 1 d . . .
C26 C 0.5917(3) 0.1793(2) 0.5032(6) 0.0932(17) Uani 1 1 d . . .
H26A H 0.6142 0.2008 0.5752 0.140 Uiso 1 1 calc R . .
H26B H 0.5879 0.1970 0.4206 0.140 Uiso 1 1 calc R . .
H26C H 0.6222 0.1499 0.5021 0.140 Uiso 1 1 calc R . .
O31A O 0.9938(4) 0.1243(3) 0.6340(6) 0.099(3) Uani 0.563(10) 1 d P . .
H31 H 0.950(8) 0.118(5) 0.643(14) 0.148 Uiso 0.563(10) 1 d P . .
C32 C 1.0022(3) 0.15567(19) 0.5395(5) 0.0768(13) Uani 1 1 d . . .
H32A H 0.9885 0.1331 0.6038 0.115 Uiso 0.437(10) 1 calc PR . .
H32B H 0.9781 0.1875 0.5446 0.115 Uiso 1 1 calc R . .
H32C H 1.0556 0.1602 0.5574 0.115 Uiso 1 1 calc R . .
C33 C 0.9771(2) 0.13343(14) 0.3989(4) 0.0546(9) Uani 1 1 d . . .
C34 C 0.9984(2) 0.16907(14) 0.2944(4) 0.0567(10) Uani 1 1 d . . .
H34A H 0.9775 0.2020 0.3051 0.068 Uiso 1 1 calc R . .
H34B H 0.9758 0.1568 0.2067 0.068 Uiso 1 1 calc R . .
S35 S 1.09828(6) 0.17546(4) 0.30365(13) 0.0709(3) Uani 1 1 d . . .
C36 C 1.0972(3) 0.22353(17) 0.1771(6) 0.0798(14) Uani 1 1 d . . .
H36A H 1.0480 0.2391 0.1594 0.096 Uiso 1 1 calc R . .
H36B H 1.1333 0.2493 0.2125 0.096 Uiso 1 1 calc R . .
C37 C 1.1145(3) 0.20538(18) 0.0473(6) 0.0809(14) Uani 1 1 d . . .
H37A H 1.1651 0.1920 0.0640 0.097 Uiso 1 1 calc R . .
H37B H 1.1136 0.2341 -0.0114 0.097 Uiso 1 1 calc R . .
C38 C 1.0617(2) 0.16526(17) -0.0246(6) 0.0783(13) Uani 1 1 d . . .
H38A H 1.0587 0.1375 0.0356 0.094 Uiso 1 1 calc R . .
H38B H 1.0816 0.1524 -0.0992 0.094 Uiso 1 1 calc R . .
S39 S 0.96770(7) 0.19063(4) -0.08482(15) 0.0806(4) Uani 1 1 d . . .
C40 C 0.9159(2) 0.13202(16) -0.0943(5) 0.0642(11) Uani 1 1 d . . .
H40A H 0.9319 0.1105 -0.1600 0.077 Uiso 1 1 calc R . .
H40B H 0.9285 0.1151 -0.0090 0.077 Uiso 1 1 calc R . .
C41 C 0.8915(2) 0.12617(14) 0.3668(4) 0.0585(10) Uani 1 1 d . . .
H41A H 0.8771 0.1037 0.4321 0.070 Uiso 1 1 calc R . .
H41B H 0.8774 0.1104 0.2803 0.070 Uiso 1 1 calc R . .
S42 S 0.84071(6) 0.18516(4) 0.36649(13) 0.0734(3) Uani 1 1 d . . .
C43 C 0.7474(3) 0.1654(2) 0.3474(8) 0.109(2) Uani 1 1 d . . .
H43A H 0.7457 0.1363 0.4039 0.131 Uiso 1 1 calc R . .
H43B H 0.7188 0.1920 0.3790 0.131 Uiso 1 1 calc R . .
C44 C 0.7125(4) 0.1529(2) 0.2192(7) 0.111(2) Uani 1 1 d . . .
H44A H 0.6650 0.1369 0.2226 0.133 Uiso 1 1 calc R . .
H44B H 0.7434 0.1285 0.1843 0.133 Uiso 1 1 calc R . .
C45 C 0.6974(3) 0.1992(2) 0.1190(7) 0.107(2) Uani 1 1 d . . .
H45A H 0.7339 0.2254 0.1483 0.128 Uiso 1 1 calc R . .
H45B H 0.6480 0.2128 0.1191 0.128 Uiso 1 1 calc R . .
S46 S 0.70359(7) 0.17966(6) -0.05020(14) 0.0851(4) Uani 1 1 d . . .
C47 C 0.8051(2) 0.17216(16) -0.0274(5) 0.0676(11) Uani 1 1 d . . .
H47A H 0.8277 0.2051 -0.0305 0.081 Uiso 1 1 calc R . .
H47B H 0.8236 0.1582 0.0602 0.081 Uiso 1 1 calc R . .
C48 C 1.0151(2) 0.08174(15) 0.3986(4) 0.0616(11) Uani 1 1 d . . .
H48A H 0.9942 0.0597 0.4576 0.074 Uiso 1 1 calc R . .
H48B H 1.0679 0.0859 0.4363 0.074 Uiso 1 1 calc R . .
S49 S 1.00753(6) 0.05011(4) 0.24025(11) 0.0634(3) Uani 1 1 d . . .
C50 C 0.9336(3) 0.00495(15) 0.2494(4) 0.0683(12) Uani 1 1 d . . .
H50A H 0.9512 -0.0189 0.3203 0.082 Uiso 1 1 calc R . .
H50B H 0.8907 0.0225 0.2708 0.082 Uiso 1 1 calc R . .
C51 C 0.9096(3) -0.02346(14) 0.1194(5) 0.0683(12) Uani 1 1 d . . .
H51A H 0.9512 -0.0441 0.1046 0.082 Uiso 1 1 calc R . .
H51B H 0.8687 -0.0458 0.1281 0.082 Uiso 1 1 calc R . .
C52 C 0.8847(2) 0.00972(15) -0.0019(4) 0.0639(11) Uani 1 1 d . . .
H52A H 0.8699 -0.0113 -0.0798 0.077 Uiso 1 1 calc R . .
H52B H 0.9265 0.0304 -0.0157 0.077 Uiso 1 1 calc R . .
S53 S 0.80741(6) 0.04974(4) 0.01668(12) 0.0658(3) Uani 1 1 d . . .
C54 C 0.7941(2) 0.08574(16) -0.1362(4) 0.0658(11) Uani 1 1 d . . .
H54A H 0.8133 0.0660 -0.2017 0.079 Uiso 1 1 calc R . .
H54B H 0.7406 0.0897 -0.1682 0.079 Uiso 1 1 calc R . .
C55 C 0.8305(2) 0.13841(16) -0.1307(4) 0.0619(11) Uani 1 1 d . . .
O31B O 0.8358(5) 0.1401(3) -0.3543(8) 0.086(3) Uani 0.437(10) 1 d P . .
H31B H 0.847(9) 0.109(6) -0.362(15) 0.129 Uiso 0.437(10) 1 d P . .
C56 C 0.8074(3) 0.1624(2) -0.2690(5) 0.0845(15) Uani 1 1 d . . .
H56A H 0.8233 0.1413 -0.3342 0.127 Uiso 0.563(10) 1 calc PR . .
H56B H 0.8306 0.1949 -0.2692 0.127 Uiso 1 1 calc R . .
H56C H 0.7539 0.1661 -0.2900 0.127 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'
S S 0.3331 0.5567 '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
_geom_angle_publ_flag
O1 C2 C3 113.5(3) . . ?
C11 C3 C2 109.3(3) . . ?
C11 C3 C4 109.0(3) . . ?
C2 C3 C4 110.6(3) . . ?
C11 C3 C18 112.1(4) . . ?
C2 C3 C18 107.3(4) . . ?
C4 C3 C18 108.7(3) . . ?
C3 C4 S5 112.0(3) . . ?
C6 S5 C4 100.6(2) . . ?
C7 C6 S5 114.2(3) . . ?
C8 C7 C6 113.3(4) . . ?
C7 C8 S9 114.9(4) . . ?
C8 S9 C10 99.2(2) . . ?
C25 C10 S9 114.3(3) . . ?
C3 C11 S12 114.4(3) . . ?
C13 S12 C11 98.5(2) . . ?
C14 C13 S12 115.0(3) . . ?
C13 C14 C15 112.9(4) . . ?
C14 C15 S16 113.8(3) . . ?
C15 S16 C17 99.1(2) . . ?
C25 C17 S16 113.4(3) . . ?
C3 C18 S19 117.1(3) . . ?
C20 S19 C18 102.7(2) . . ?
C21 C20 S19 109.9(3) . . ?
C22 C21 C20 115.2(4) . . ?
C21 C22 S23 110.2(3) . . ?
C24 S23 C22 102.9(2) . . ?
C25 C24 S23 117.5(3) . . ?
C26 C25 C10 111.1(4) . . ?
C26 C25 C17 109.9(4) . . ?
C10 C25 C17 108.6(3) . . ?
C26 C25 C24 107.7(4) . . ?
C10 C25 C24 111.5(4) . . ?
C17 C25 C24 108.0(4) . . ?
C34 C33 C41 108.1(3) . . ?
C34 C33 C48 112.1(3) . . ?
C41 C33 C48 108.9(3) . . ?
C34 C33 C32 110.3(3) . . ?
C41 C33 C32 110.6(4) . . ?
C48 C33 C32 107.0(3) . . ?
C33 C34 S35 114.1(3) . . ?
C34 S35 C36 99.0(2) . . ?
C37 C36 S35 115.5(3) . . ?
C36 C37 C38 115.5(4) . . ?
C37 C38 S39 111.4(3) . . ?
C40 S39 C38 98.2(2) . . ?
C55 C40 S39 114.1(3) . . ?
C33 C41 S42 112.6(3) . . ?
C43 S42 C41 102.8(3) . . ?
C44 C43 S42 115.7(5) . . ?
C43 C44 C45 114.8(5) . . ?
C44 C45 S46 111.0(4) . . ?
C47 S46 C45 98.9(2) . . ?
C55 C47 S46 114.1(3) . . ?
C33 C48 S49 117.4(3) . . ?
C48 S49 C50 100.9(2) . . ?
C51 C50 S49 111.8(3) . . ?
C52 C51 C50 114.8(3) . . ?
C51 C52 S53 111.8(3) . . ?
C52 S53 C54 101.3(2) . . ?
C55 C54 S53 117.6(3) . . ?
C47 C55 C40 108.9(3) . . ?
C47 C55 C56 109.3(4) . . ?
C40 C55 C56 110.7(4) . . ?
C47 C55 C54 111.9(4) . . ?
C40 C55 C54 108.3(3) . . ?
C56 C55 C54 107.7(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C2 1.420(5) . ?
C2 C3 1.542(5) . ?
C3 C11 1.526(6) . ?
C3 C4 1.543(6) . ?
C3 C18 1.546(6) . ?
C4 S5 1.816(4) . ?
S5 C6 1.810(5) . ?
C6 C7 1.524(6) . ?
C7 C8 1.516(6) . ?
C8 S9 1.810(5) . ?
S9 C10 1.818(5) . ?
C10 C25 1.536(6) . ?
C11 S12 1.806(4) . ?
S12 C13 1.798(5) . ?
C13 C14 1.522(6) . ?
C14 C15 1.526(7) . ?
C15 S16 1.806(5) . ?
S16 C17 1.819(4) . ?
C17 C25 1.548(6) . ?
C18 S19 1.818(4) . ?
S19 C20 1.812(5) . ?
C20 C21 1.531(6) . ?
C21 C22 1.508(6) . ?
C22 S23 1.810(5) . ?
S23 C24 1.802(5) . ?
C24 C25 1.550(6) . ?
C25 C26 1.526(6) . ?
C32 C33 1.543(6) . ?
C33 C34 1.535(6) . ?
C33 C41 1.539(5) . ?
C33 C48 1.539(5) . ?
C34 S35 1.808(4) . ?
S35 C36 1.819(5) . ?
C36 C37 1.505(7) . ?
C37 C38 1.527(6) . ?
C38 S39 1.830(5) . ?
S39 C40 1.813(4) . ?
C40 C55 1.536(6) . ?
C41 S42 1.820(4) . ?
S42 C43 1.750(6) . ?
C43 C44 1.385(8) . ?
C44 C45 1.591(9) . ?
C45 S46 1.835(7) . ?
S46 C47 1.826(4) . ?
C47 C55 1.527(6) . ?
C48 S49 1.810(4) . ?
S49 C50 1.818(4) . ?
C50 C51 1.521(6) . ?
C51 C52 1.521(6) . ?
C52 S53 1.803(4) . ?
S53 C54 1.812(4) . ?
C54 C55 1.545(6) . ?
C55 C56 1.538(6) . ?
