#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:08:46 +0100 (vie 25 de mar de 2016) $
#$Revision: 179828 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/24/7012428.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_7012428
loop_
_publ_author_name
'Dalgarno, Scott J.'
'Raston, Colin L.'
_publ_section_title
;
 Rapid capture of 4,13-diaza-18-crown-6 molecules by
 p-sulfonatocalix[4]arene in the presence of trivalent lanthanide ions
;
_journal_issue                   3
_journal_name_full               'Dalton Transactions'
_journal_page_first              287
_journal_paper_doi               10.1039/b210840m
_journal_year                    2003
_chemical_formula_moiety         'C28 H54 Nd O33 S4'
_chemical_formula_sum            'C28 H54 Nd O33 S4'
_chemical_formula_weight         1191.19
_chemical_name_common
'((Nd(H2O)83+)(p-sulfonatocalix(4)arene + H+))'
_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                92.11
_cell_angle_beta                 113.02
_cell_angle_gamma                98.35
_cell_formula_units_Z            2
_cell_length_a                   12.3556(3)
_cell_length_b                   14.4184(3)
_cell_length_c                   14.7583(3)
_cell_measurement_temperature    150(2)
_cell_volume                     2381.46(9)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1996)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1996)'
_computing_molecular_graphics
;
ORTEP3 for Windows (Farrugia, 1997) 
XSeed (Barbour, 2001)
;
_computing_publication_material  'local program'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type
'Nonius KappaCCD area detector diffractometer'
_diffrn_measurement_method
;
Detector set at 30mm from sample with different 2theta offsets 
1 degree phi exposures for chi=0 degree settings
1 degree omega exposures for chi=90 degree settings
;
_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  0.0841
_diffrn_reflns_av_sigmaI/netI    0.0436
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            43060
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    1.365
_exptl_absorpt_correction_T_max  0.829
_exptl_absorpt_correction_T_min  0.608
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Using multiple and symmetry-related data measurements via the program SORTAV
See R.H. Blessing, Acta Cryst (1995), A51, 33-38 
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1220
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.675
_refine_diff_density_min         -1.802
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     606
_refine_ls_number_reflns         8319
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0456
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1043P)²+10.1118P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1272
_refine_ls_wR_factor_ref         0.1302
_reflns_number_gt                7872
_reflns_number_total             8319
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b210840m.txt
_cod_data_source_block           Ndnoaza
_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.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        2381.38(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7012428
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd 0.366622(17) 0.750579(14) 0.393194(14) 0.01853(10) Uani 1 1 d . . .
S1 S 0.30693(9) 0.07957(7) 0.25857(7) 0.0187(2) Uani 1 1 d . . .
S2 S -0.24540(12) 0.03382(9) 0.36297(9) 0.0357(3) Uani 1 1 d . . .
S3 S -0.49417(9) 0.44615(7) 0.24727(8) 0.0219(2) Uani 1 1 d . . .
S4 S 0.09919(9) 0.55046(8) 0.31215(8) 0.0232(2) Uani 1 1 d . . .
O1 O 0.4044(3) 0.1508(2) 0.2613(2) 0.0256(6) Uani 1 1 d . . .
O2 O 0.3069(3) -0.0128(2) 0.2119(2) 0.0255(6) Uani 1 1 d . . .
O3 O 0.3028(3) 0.0699(2) 0.3557(2) 0.0273(7) Uani 1 1 d . . .
O4 O -0.1402(2) 0.1671(2) -0.0332(2) 0.0225(6) Uani 1 1 d . . .
H29 H -0.1390 0.2248 -0.0399 0.027 Uiso 1 1 calc R . .
O5 O -0.1825(9) -0.0420(6) 0.3876(4) 0.142(4) Uani 1 1 d . . .
O6 O -0.3549(4) 0.0208(3) 0.3769(3) 0.0590(12) Uani 1 1 d . . .
O7 O -0.1716(4) 0.1247(4) 0.4148(3) 0.0617(13) Uani 1 1 d . . .
O8 O -0.3715(3) 0.0794(2) -0.0592(2) 0.0217(6) Uani 1 1 d . . .
H30 H -0.3112 0.0925 -0.0726 0.026 Uiso 1 1 calc R . .
O9 O -0.4097(3) 0.4191(2) 0.3393(2) 0.0326(7) Uani 1 1 d . . .
O10 O -0.6177(3) 0.4077(2) 0.2278(3) 0.0324(7) Uani 1 1 d . . .
O11 O -0.4735(3) 0.5477(2) 0.2425(2) 0.0291(7) Uani 1 1 d . . .
O12 O -0.3722(3) 0.2691(2) -0.0579(2) 0.0259(6) Uani 1 1 d . . .
H31 H -0.3762 0.2108 -0.0539 0.031 Uiso 1 1 calc R . .
O13 O 0.0201(3) 0.6062(3) 0.3310(3) 0.0361(8) Uani 1 1 d . . .
O14 O 0.2094(3) 0.6083(2) 0.3168(2) 0.0271(7) Uani 1 1 d . . .
O15 O 0.1250(3) 0.4736(2) 0.3746(2) 0.0335(7) Uani 1 1 d . . .
O16 O -0.1567(3) 0.3451(2) -0.0851(2) 0.0222(6) Uani 1 1 d . . .
H32 H -0.2313 0.3390 -0.1052 0.027 Uiso 1 1 calc R . .
O17 O 0.1929(3) 0.7590(3) 0.4391(3) 0.0361(8) Uani 1 1 d . . .
O18 O 0.2116(3) 0.8109(2) 0.2541(2) 0.0279(7) Uani 1 1 d . . .
O19 O 0.3945(3) 0.9137(2) 0.4683(2) 0.0286(7) Uani 1 1 d . . .
O20 O 0.4557(3) 0.8662(2) 0.3028(2) 0.0289(7) Uani 1 1 d . . .
O21 O 0.4232(3) 0.7463(2) 0.5745(2) 0.0326(7) Uani 1 1 d . . .
O22 O 0.5899(3) 0.7925(2) 0.4744(2) 0.0304(7) Uani 1 1 d . . .
O23 O 0.3931(3) 0.6770(2) 0.2472(2) 0.0268(7) Uani 1 1 d . . .
O24 O 0.4526(3) 0.6070(2) 0.4404(2) 0.0316(7) Uani 1 1 d . . .
O25 O -0.6483(9) 0.2332(7) -0.2372(7) 0.061(2) Uani 0.50 1 d P . .
O26 O -0.2489(6) 0.7124(5) 0.1152(5) 0.098(2) Uani 1 1 d . . .
O27 O -0.0154(4) 0.8192(4) 0.2241(5) 0.0812(17) Uani 1 1 d . . .
O28 O 0.7012(5) 0.6705(4) 0.4060(4) 0.0748(15) Uani 1 1 d . . .
O29 O -0.0294(10) -0.1422(10) 0.4028(9) 0.097(4) Uani 0.50 1 d P . .
O30 O 0.0763(8) -0.0103(10) 0.3696(7) 0.077(3) Uani 0.50 1 d P . .
O31 O -0.1471(10) 0.2891(7) 0.2402(7) 0.071(3) Uani 0.50 1 d P A 1
O32 O -0.1634(9) 0.4117(7) 0.4191(8) 0.069(3) Uiso 0.50 1 d P . .
O33 O 0.0811(7) 0.3871(5) 0.5307(6) 0.103(2) Uiso 1 1 d . . .
O34 O -0.0602(6) 0.2805(6) 0.3406(5) 0.099(2) Uani 1 1 d . B 2
O35 O 0.0400(9) 0.2377(7) 0.3284(7) 0.060(2) Uani 0.50 1 d P C 3
C1 C 0.1732(3) 0.1135(3) 0.1789(3) 0.0176(8) Uani 1 1 d . . .
C2 C 0.0674(3) 0.0484(3) 0.1499(3) 0.0174(8) Uani 1 1 d . . .
H2 H 0.0674 -0.0096 0.1784 0.021 Uiso 1 1 calc R . .
C3 C -0.0374(3) 0.0683(3) 0.0798(3) 0.0168(8) Uani 1 1 d . . .
C4 C -0.0344(3) 0.1546(3) 0.0383(3) 0.0179(8) Uani 1 1 d . . .
C5 C 0.0707(3) 0.2214(3) 0.0678(3) 0.0167(8) Uani 1 1 d . . .
C6 C 0.1738(2) 0.19886(16) 0.13778(16) 0.0177(8) Uani 1 1 d . . .
H6 H 0.2465 0.2424 0.1582 0.021 Uiso 1 1 calc R . .
O36 O 0.6538(2) 0.58324(16) 0.59929(16) 0.0342(7) Uani 1 1 d R . .
C10 C -0.2801(2) 0.04441(16) 0.23550(16) 0.0242(9) Uani 1 1 d R . .
C7 C -0.1529(3) -0.0017(3) 0.0478(3) 0.0172(8) Uani 1 1 d . . .
H7A H -0.1344 -0.0642 0.0682 0.021 Uiso 1 1 calc R . .
H7B H -0.1940 -0.0079 -0.0253 0.021 Uiso 1 1 calc R . .
C8 C -0.2356(3) 0.0287(3) 0.0927(3) 0.0177(8) Uani 1 1 d . . .
C9 C -0.2097(4) 0.0171(3) 0.1921(3) 0.0213(8) Uani 1 1 d . . .
H9 H -0.1423 -0.0101 0.2296 0.026 Uiso 1 1 calc R . .
C11 C -0.3815(4) 0.0848(3) 0.1827(3) 0.0215(8) Uani 1 1 d . . .
H11 H -0.4304 0.1027 0.2141 0.026 Uiso 1 1 calc R . .
C12 C -0.4081(3) 0.0976(3) 0.0844(3) 0.0198(8) Uani 1 1 d . . .
C13 C -0.3355(4) 0.0680(3) 0.0399(3) 0.0188(8) Uani 1 1 d . . .
C14 C -0.5112(4) 0.1480(3) 0.0283(3) 0.0222(9) Uani 1 1 d . . .
H14B H -0.5375 0.1318 -0.0438 0.027 Uiso 1 1 calc R . .
H14A H -0.5794 0.1265 0.0461 0.027 Uiso 1 1 calc R . .
C15 C -0.4739(3) 0.2536(3) 0.0525(3) 0.0190(8) Uani 1 1 d . . .
C16 C -0.5015(4) 0.2989(3) 0.1245(3) 0.0203(8) Uani 1 1 d . . .
H16 H -0.5456 0.2633 0.1556 0.024 Uiso 1 1 calc R . .
C17 C -0.4647(4) 0.3954(3) 0.1506(3) 0.0204(8) Uani 1 1 d . . .
C18 C -0.3994(4) 0.4490(3) 0.1060(3) 0.0193(8) Uani 1 1 d . . .
H18 H -0.3756 0.5151 0.1239 0.023 Uiso 1 1 calc R . .
C19 C -0.3690(3) 0.4059(3) 0.0353(3) 0.0192(8) Uani 1 1 d . . .
C20 C -0.4063(3) 0.3081(3) 0.0097(3) 0.0192(8) Uani 1 1 d . . .
C21 C -0.2925(3) 0.4622(3) -0.0093(3) 0.0193(8) Uani 1 1 d . . .
H21A H -0.3007 0.5293 -0.0046 0.023 Uiso 1 1 calc R . .
H21B H -0.3212 0.4395 -0.0802 0.023 Uiso 1 1 calc R . .
C22 C -0.1613(3) 0.4538(3) 0.0430(3) 0.0179(8) Uani 1 1 d . . .
C23 C -0.0956(4) 0.5044(3) 0.1364(3) 0.0193(8) Uani 1 1 d . . .
H23 H -0.1321 0.5453 0.1631 0.023 Uiso 1 1 calc R . .
C24 C 0.0219(4) 0.4953(3) 0.1901(3) 0.0203(8) Uani 1 1 d . . .
C25 C 0.0771(4) 0.4353(3) 0.1530(3) 0.0201(8) Uani 1 1 d . . .
H25 H 0.1578 0.4297 0.1907 0.024 Uiso 1 1 calc R . .
C26 C 0.0152(3) 0.3841(3) 0.0618(3) 0.0175(8) Uani 1 1 d . . .
C27 C -0.1042(3) 0.3954(3) 0.0062(3) 0.0172(8) Uani 1 1 d . . .
C28 C 0.0735(3) 0.3149(3) 0.0236(3) 0.0190(8) Uani 1 1 d . . .
H28A H 0.0317 0.3032 -0.0493 0.023 Uiso 1 1 calc R . .
H28B H 0.1575 0.3434 0.0395 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 0.0033 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'
Nd Nd -0.1943 3.0179 '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
O24 Nd1 O19 137.71(11) . . ?
O24 Nd1 O18 141.33(10) . . ?
O19 Nd1 O18 80.95(10) . . ?
O24 Nd1 O21 72.37(11) . . ?
O19 Nd1 O21 71.78(11) . . ?
O18 Nd1 O21 136.79(11) . . ?
O24 Nd1 O14 70.04(11) . . ?
O19 Nd1 O14 140.98(11) . . ?
O18 Nd1 O14 76.92(10) . . ?
O21 Nd1 O14 104.15(11) . . ?
O24 Nd1 O17 112.57(12) . . ?
O19 Nd1 O17 73.19(11) . . ?
O18 Nd1 O17 72.23(11) . . ?
O21 Nd1 O17 68.19(11) . . ?
O14 Nd1 O17 69.63(11) . . ?
O24 Nd1 O22 70.36(11) . . ?
O19 Nd1 O22 78.47(11) . . ?
O18 Nd1 O22 133.33(11) . . ?
O21 Nd1 O22 73.36(11) . . ?
O14 Nd1 O22 138.98(11) . . ?
O17 Nd1 O22 137.59(11) . . ?
O24 Nd1 O23 71.47(11) . . ?
O19 Nd1 O23 135.37(10) . . ?
O18 Nd1 O23 79.20(10) . . ?
O21 Nd1 O23 142.90(11) . . ?
O14 Nd1 O23 70.76(10) . . ?
O17 Nd1 O23 135.18(11) . . ?
O22 Nd1 O23 86.91(10) . . ?
O24 Nd1 O20 118.73(11) . . ?
O19 Nd1 O20 70.55(10) . . ?
O18 Nd1 O20 67.27(10) . . ?
O21 Nd1 O20 128.99(11) . . ?
O14 Nd1 O20 126.75(10) . . ?
O17 Nd1 O20 128.68(11) . . ?
O22 Nd1 O20 66.47(10) . . ?
O23 Nd1 O20 64.96(10) . . ?
O1 S1 O3 113.36(19) . . ?
O1 S1 O2 112.21(19) . . ?
O3 S1 O2 110.51(19) . . ?
O1 S1 C1 107.06(19) . . ?
O3 S1 C1 108.69(18) . . ?
O2 S1 C1 104.51(18) . . ?
O5 S2 O6 114.1(5) . . ?
O5 S2 O7 112.6(5) . . ?
O6 S2 O7 109.7(3) . . ?
O5 S2 C10 106.6(2) . . ?
O6 S2 C10 108.1(2) . . ?
O7 S2 C10 105.1(2) . . ?
O10 S3 O11 113.2(2) . . ?
O10 S3 O9 112.6(2) . . ?
O11 S3 O9 111.7(2) . . ?
O10 S3 C17 106.34(19) . . ?
O11 S3 C17 105.82(19) . . ?
O9 S3 C17 106.58(19) . . ?
O13 S4 O15 113.3(2) . . ?
O13 S4 O14 112.6(2) . . ?
O15 S4 O14 111.1(2) . . ?
O13 S4 C24 106.6(2) . . ?
O15 S4 C24 105.26(19) . . ?
O14 S4 C24 107.33(18) . . ?
S4 O14 Nd1 148.05(19) . . ?
C6 C1 C2 120.3(3) . . ?
C6 C1 S1 121.2(3) . . ?
C2 C1 S1 118.1(3) . . ?
C3 C2 C1 120.1(4) . . ?
C2 C3 C4 118.7(4) . . ?
C2 C3 C7 120.6(3) . . ?
C4 C3 C7 120.8(3) . . ?
O4 C4 C5 123.1(3) . . ?
O4 C4 C3 115.0(3) . . ?
C5 C4 C3 121.9(4) . . ?
C6 C5 C4 117.7(3) . . ?
C6 C5 C28 120.4(3) . . ?
C4 C5 C28 121.8(3) . . ?
C5 C6 C1 121.3(3) . . ?
C9 C10 C11 121.9(3) . . ?
C9 C10 S2 120.9(2) . . ?
C11 C10 S2 117.3(2) . . ?
C3 C7 C8 111.9(3) . . ?
C13 C8 C9 118.3(4) . . ?
C13 C8 C7 123.3(4) . . ?
C9 C8 C7 118.4(4) . . ?
C10 C9 C8 120.3(4) . . ?
C12 C11 C10 118.7(3) . . ?
C11 C12 C13 119.0(4) . . ?
C11 C12 C14 119.5(4) . . ?
C13 C12 C14 121.3(4) . . ?
O8 C13 C8 123.0(4) . . ?
O8 C13 C12 115.2(4) . . ?
C8 C13 C12 121.8(4) . . ?
C15 C14 C12 110.9(3) . . ?
C16 C15 C20 118.2(4) . . ?
C16 C15 C14 119.3(4) . . ?
C20 C15 C14 122.4(4) . . ?
C17 C16 C15 120.5(4) . . ?
C16 C17 C18 120.7(4) . . ?
C16 C17 S3 117.9(3) . . ?
C18 C17 S3 121.3(3) . . ?
C19 C18 C17 120.2(4) . . ?
C18 C19 C20 118.6(4) . . ?
C18 C19 C21 120.7(4) . . ?
C20 C19 C21 120.7(4) . . ?
O12 C20 C15 121.9(4) . . ?
O12 C20 C19 116.3(4) . . ?
C15 C20 C19 121.8(4) . . ?
C19 C21 C22 111.9(3) . . ?
C27 C22 C23 117.9(4) . . ?
C27 C22 C21 124.1(4) . . ?
C23 C22 C21 117.9(4) . . ?
C24 C23 C22 120.5(4) . . ?
C23 C24 C25 120.8(4) . . ?
C23 C24 S4 120.1(3) . . ?
C25 C24 S4 118.8(3) . . ?
C26 C25 C24 120.3(4) . . ?
C25 C26 C27 118.6(4) . . ?
C25 C26 C28 120.3(4) . . ?
C27 C26 C28 121.1(3) . . ?
O16 C27 C22 123.7(4) . . ?
O16 C27 C26 114.5(3) . . ?
C22 C27 C26 121.8(4) . . ?
C5 C28 C26 112.7(3) . . ?
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
Nd1 O24 2.463(3) . ?
Nd1 O19 2.480(3) . ?
Nd1 O18 2.486(3) . ?
Nd1 O21 2.492(3) . ?
Nd1 O14 2.493(3) . ?
Nd1 O17 2.508(3) . ?
Nd1 O22 2.508(3) . ?
Nd1 O23 2.521(3) . ?
Nd1 O20 2.559(3) . ?
S1 O1 1.451(3) . ?
S1 O3 1.465(3) . ?
S1 O2 1.476(3) . ?
S1 C1 1.764(4) . ?
S2 O5 1.409(5) . ?
S2 O6 1.434(5) . ?
S2 O7 1.473(5) . ?
S2 C10 1.776(2) . ?
S3 O10 1.456(3) . ?
S3 O11 1.459(3) . ?
S3 O9 1.461(3) . ?
S3 C17 1.763(4) . ?
S4 O13 1.450(3) . ?
S4 O15 1.458(3) . ?
S4 O14 1.465(3) . ?
S4 C24 1.766(4) . ?
O4 C4 1.363(5) . ?
O8 C13 1.377(5) . ?
O12 C20 1.359(5) . ?
O16 C27 1.368(5) . ?
C1 C6 1.392(5) . ?
C1 C2 1.396(6) . ?
C2 C3 1.383(6) . ?
C3 C4 1.409(6) . ?
C3 C7 1.516(5) . ?
C4 C5 1.403(6) . ?
C5 C6 1.382(4) . ?
C5 C28 1.521(5) . ?
C10 C9 1.356(5) . ?
C10 C11 1.413(5) . ?
C7 C8 1.522(5) . ?
C8 C13 1.391(6) . ?
C8 C9 1.396(6) . ?
C11 C12 1.382(6) . ?
C12 C13 1.403(6) . ?
C12 C14 1.525(6) . ?
C14 C15 1.513(5) . ?
C15 C16 1.401(6) . ?
C15 C20 1.405(6) . ?
C16 C17 1.390(6) . ?
C17 C18 1.398(6) . ?
C18 C19 1.393(6) . ?
C19 C20 1.407(6) . ?
C19 C21 1.513(6) . ?
C21 C22 1.523(5) . ?
C22 C27 1.394(6) . ?
C22 C23 1.404(6) . ?
C23 C24 1.385(6) . ?
C24 C25 1.393(6) . ?
C25 C26 1.378(6) . ?
C26 C27 1.417(6) . ?
C26 C28 1.521(6) . ?
