#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/69/2206959.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2206959
loop_
_publ_author_name
'Pu-Zhou Hu'
'Jian-Ge Wang'
'Lu-Fang Ma'
'Li-Ya Wang'
'Seik Weng Ng'
_publ_section_title
;Bis[hexaaquacadmium(II)]
 25,26,27,28-tetrahydroxy-2,8,14,19-tetrathiacalix[4]arene-5,11,17,23-tetrasulfonate
 monohydrate clathrate
;
_journal_coeditor_code           HB6262
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1957
_journal_page_last               m1959
_journal_paper_doi               10.1107/S1600536805028151
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Cd (H2 O)6]2 (C24 H2 O16 S8), H2 O'
_chemical_formula_moiety         '2Cd H12 O6 2+, C24 H12 O16 S8 4-, H2 O'
_chemical_formula_sum            'C24 H38 Cd2 O29 S8'
_chemical_formula_weight         1271.82
_chemical_name_systematic
;
Bis[hexaaquacadmium(II)]
25,26,27,28-tetrahydroxy-2,8,14,19-tetrathiacalix[4]arene-5,11,17,23-
tetrasulfonate monohydrate clathrate
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 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                 113.5630(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.1183(5)
_cell_length_b                   14.2581(6)
_cell_length_c                   13.1854(5)
_cell_measurement_reflns_used    8025
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.4
_cell_measurement_theta_min      2.8
_cell_volume                     2260.59(16)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Bruker APEX2 area-detector'
_diffrn_measurement_method       'φ and 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  0.019
_diffrn_reflns_av_sigmaI/netI    0.016
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19302
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.3
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.403
_exptl_absorpt_correction_T_max  0.703
_exptl_absorpt_correction_T_min  0.556
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.868
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1276
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.27
_refine_diff_density_max         1.76
_refine_diff_density_min         -1.74
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.11
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         5380
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.11
_refine_ls_R_factor_all          0.042
_refine_ls_R_factor_gt           0.041
_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)+(0.0599P)²+6.3407P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.129
_refine_ls_wR_factor_ref         0.130
_reflns_number_gt                5106
_reflns_number_total             5380
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hb6262.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2260.6(2)
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               2206959
_cod_database_fobs_code          2206959
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y+1/2, z'
'-x, -y, -z'
'-x, y-1/2, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
Cd1 0.47481(3) 0.7500 0.44903(4) 0.03710(10) Uani d S 1 Cd
Cd2 0.99024(3) 0.7500 0.48290(4) 0.04020(10) Uani d S 1 Cd
S1 1.12673(7) 0.49239(6) 0.33671(7) 0.0298(2) Uani d . 1 S
S2 1.04713(12) 0.2500 -0.01020(10) 0.0386(3) Uani d S 1 S
S3 0.73831(7) 0.52185(8) -0.03325(8) 0.0408(2) Uani d . 1 S
S4 0.43955(10) 0.2500 -0.02730(10) 0.0363(3) Uani d S 1 S
S5 0.62754(7) 0.48790(6) 0.32418(7) 0.03002(19) Uani d . 1 S
O1 0.8270(2) 0.3504(3) -0.1018(2) 0.0509(8) Uani d . 1 O
O2 0.5892(3) 0.3531(2) -0.1125(2) 0.0461(7) Uani d . 1 O
O3 1.1734(2) 0.5838(2) 0.3294(3) 0.0422(6) Uani d . 1 O
O4 1.2104(2) 0.4194(2) 0.3828(2) 0.0399(6) Uani d . 1 O
O5 1.0520(2) 0.4983(2) 0.3944(2) 0.0410(6) Uani d . 1 O
O6 0.7017(2) 0.4178(2) 0.3976(2) 0.0397(6) Uani d . 1 O
O7 0.6779(2) 0.5810(2) 0.3416(3) 0.0421(6) Uani d . 1 O
O8 0.5180(2) 0.4868(2) 0.3282(3) 0.0414(6) Uani d . 1 O
O1w 0.3633(5) 0.7500 0.5411(7) 0.075(2) Uani d SD 1 O
O2w 0.5880(6) 0.7500 0.3588(7) 0.082(2) Uani d SD 1 O
O3w 0.3760(3) 0.6346(2) 0.3296(3) 0.0499(8) Uani d D 1 O
O4w 0.5741(3) 0.6351(3) 0.5675(4) 0.0780(10) Uani d D 1 O
O5w 0.8631(5) 0.7500 0.5598(7) 0.077(2) Uani d SD 1 O
O6w 1.1035(6) 0.7500 0.3926(7) 0.079(2) Uani d SD 1 O
O7w 0.8917(3) 0.6326(2) 0.3690(3) 0.0556(8) Uani d D 1 O
O8w 1.0974(3) 0.6417(2) 0.6080(3) 0.0504(8) Uani d D 1 O
O9w 1.1889(18) 0.7500 0.8388(10) 0.184(5) Uani d SD 1 O
C1 1.0427(3) 0.4555(3) 0.2005(3) 0.0311(7) Uani d . 1 C
C2 1.0746(3) 0.3801(3) 0.1536(3) 0.0314(7) Uani d . 1 C
C3 1.0040(3) 0.3460(3) 0.0501(3) 0.0323(7) Uani d . 1 C
C4 0.8993(3) 0.3876(3) -0.0058(3) 0.0347(8) Uani d . 1 C
C5 0.8698(3) 0.4668(3) 0.0398(3) 0.0342(8) Uani d . 1 C
C6 0.9418(3) 0.5007(3) 0.1423(3) 0.0345(8) Uani d . 1 C
C7 0.6085(3) 0.4536(2) 0.1891(3) 0.0292(7) Uani d . 1 C
C8 0.5393(3) 0.3784(2) 0.1392(3) 0.0296(7) Uani d . 1 C
C9 0.5307(3) 0.3452(3) 0.0371(3) 0.0309(7) Uani d . 1 C
C10 0.5935(3) 0.3876(3) -0.0159(3) 0.0331(7) Uani d . 1 C
C11 0.6604(3) 0.4651(3) 0.0336(3) 0.0321(7) Uani d . 1 C
C12 0.6670(3) 0.4979(2) 0.1354(3) 0.0319(7) Uani d . 1 C
H1w1 0.339(5) 0.7013(4) 0.561(5) 0.090 Uiso d D 1 H
H2w1 0.624(3) 0.7012(4) 0.358(6) 0.099 Uiso d D 1 H
H3w1 0.416(3) 0.589(2) 0.327(5) 0.060 Uiso d D 1 H
H3w2 0.317(3) 0.615(3) 0.335(5) 0.060 Uiso d D 1 H
H4w1 0.638(3) 0.617(4) 0.573(6) 0.093 Uiso d D 1 H
H4w2 0.547(5) 0.594(3) 0.597(6) 0.093 Uiso d D 1 H
H5w1 0.834(4) 0.7012(4) 0.574(6) 0.093 Uiso d D 1 H
H6w1 1.124(5) 0.7012(4) 0.369(5) 0.094 Uiso d D 1 H
H7w1 0.833(3) 0.614(3) 0.376(5) 0.067 Uiso d D 1 H
H7w2 0.934(3) 0.586(2) 0.375(5) 0.067 Uiso d D 1 H
H8w1 1.052(3) 0.598(2) 0.605(5) 0.060 Uiso d D 1 H
H8w2 1.154(3) 0.618(3) 0.601(5) 0.060 Uiso d D 1 H
H9w1 1.176(12) 0.7013(4) 0.798(2) 0.221 Uiso d D 1 H
H2 1.1435 0.3521 0.1913 0.038 Uiso calc R 1 H
H6 0.9227 0.5536 0.1720 0.041 Uiso calc R 1 H
H8 0.4985 0.3502 0.1745 0.036 Uiso calc R 1 H
H121 0.7109 0.5498 0.1677 0.038 Uiso calc R 1 H
H11 0.8449 0.3019 -0.1284 0.061 Uiso calc PR 0.50 H
H12 0.7636 0.3756 -0.1356 0.061 Uiso calc PR 0.50 H
H21 0.6273 0.3785 -0.1442 0.055 Uiso calc PR 0.50 H
H22 0.5484 0.3060 -0.1419 0.055 Uiso calc PR 0.50 H
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'
Cd Cd -0.8075 1.2024 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1w Cd1 O2w . . 179.3(3) n
O1w Cd1 O3w . . 93.4(2) n
O1w Cd1 O3w . 2_565 93.4(2) no
O1w Cd1 O4w . . 87.0(2) n
O1w Cd1 O4w . 2_565 87.0(2) no
O2w Cd1 O3w . . 87.0(2) n
O2w Cd1 O3w . 2_565 87.0(2) no
O2w Cd1 O4w . . 92.6(2) n
O2w Cd1 O4w . 2_565 92.6(2) no
O3w Cd1 O3w . 2_565 92.0(2) n
O3w Cd1 O4w . . 88.1(2) n
O3w Cd1 O4w . 2_565 179.60(10) n
O3w Cd1 O4w 2_565 . 179.60(10) no
O3w Cd1 O4w 2_565 2_565 88.1(2) no
O4w Cd1 O4w . 2_565 91.9(3) n
O5w Cd2 O6w . . 175.1(3) n
O5w Cd2 O7w . . 88.3(2) n
O5w Cd2 O7w . 2_565 88.3(2) no
O5w Cd2 O8w . . 91.5(2) n
O5w Cd2 O8w . 2_565 91.5(2) no
O6w Cd2 O7w . . 88.4(2) n
O6w Cd2 O7w . 2_565 88.4(2) no
O6w Cd2 O8w . . 92.1(2) n
O6w Cd2 O8w . 2_565 92.1(2) no
O7w Cd2 O7w . 2_565 94.7(2) n
O7w Cd2 O8w . . 90.20(10) n
O7w Cd2 O8w . 2_565 175.10(10) n
O7w Cd2 O8w 2_565 . 175.10(10) no
O7w Cd2 O8w 2_565 2_565 90.20(10) no
O8w Cd2 O8w . 2_565 85.0(2) n
O4 S1 O3 . . 113.5(2) no
O4 S1 O5 . . 111.9(2) no
O3 S1 O5 . . 111.6(2) no
O4 S1 C1 . . 105.7(2) no
O3 S1 C1 . . 107.8(2) no
O5 S1 C1 . . 105.6(2) no
C3 S2 C3 . 2 100.2(2) no
C5 S3 C11 . . 98.9(2) no
C9 S4 C9 . 2 99.1(2) no
O6 S5 O7 . . 112.3(2) no
O6 S5 O8 . . 111.9(2) no
O7 S5 O8 . . 113.2(2) no
O6 S5 C7 . . 105.5(2) no
O7 S5 C7 . . 106.4(2) no
O8 S5 C7 . . 106.8(2) no
C6 C1 C2 . . 120.1(3) no
C6 C1 S1 . . 119.4(3) no
C2 C1 S1 . . 120.4(3) no
C1 C2 C3 . . 120.5(3) no
C2 C3 C4 . . 119.6(3) no
C2 C3 S2 . . 119.9(3) no
C4 C3 S2 . . 120.5(3) no
O1 C4 C3 . . 120.0(4) no
O1 C4 C5 . . 120.4(3) no
C3 C4 C5 . . 119.6(3) no
C6 C5 C4 . . 119.9(3) no
C6 C5 S3 . . 120.4(3) no
C4 C5 S3 . . 119.6(3) no
C5 C6 C1 . . 120.1(4) no
C12 C7 C8 . . 120.1(3) no
C12 C7 S5 . . 120.3(3) no
C8 C7 S5 . . 119.6(3) no
C9 C8 C7 . . 120.4(3) no
C8 C9 C10 . . 119.8(3) no
C8 C9 S4 . . 120.0(3) no
C10 C9 S4 . . 120.2(3) no
O2 C10 C11 . . 120.7(3) no
O2 C10 C9 . . 120.1(3) no
C11 C10 C9 . . 119.2(3) no
C12 C11 C10 . . 120.0(3) no
C12 C11 S3 . . 119.8(3) no
C10 C11 S3 . . 120.2(3) no
C11 C12 C7 . . 120.4(3) no
C4 O1 H11 . . 120.0 no
C4 O1 H12 . . 120.0 no
H11 O1 H12 . . 120.0 no
C10 O2 H21 . . 120.0 no
C10 O2 H22 . . 120.0 no
H21 O2 H22 . . 120.0 no
Cd1 O1w H1w1 . . 125.0(10) no
Cd1 O2w H2w1 . . 120(3) no
Cd1 O3w H3w1 . . 113(3) no
Cd1 O3w H3w2 . . 117(4) no
H3w1 O3w H3w2 . . 110(2) no
Cd1 O4w H4w1 . . 123(4) no
Cd1 O4w H4w2 . . 125(4) no
H4w1 O4w H4w2 . . 109(2) no
Cd2 O5w H5w1 . . 125.0(10) no
Cd2 O6w H6w1 . . 125.0(10) no
Cd2 O7w H7w1 . . 117(4) no
Cd2 O7w H7w2 . . 110(4) no
H7w1 O7w H7w2 . . 109(2) no
Cd2 O8w H8w1 . . 104(4) no
Cd2 O8w H8w2 . . 120(4) no
H8w1 O8w H8w2 . . 110(2) no
C1 C2 H2 . . 119.8 no
C3 C2 H2 . . 119.8 no
C5 C6 H6 . . 119.9 no
C1 C6 H6 . . 119.9 no
C9 C8 H8 . . 119.8 no
C7 C8 H8 . . 119.8 no
C11 C12 H121 . . 119.8 no
C7 C12 H121 . . 119.8 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cd1 O1w . 2.243(5) yes
Cd1 O2w . 2.243(5) yes
Cd1 O3w . 2.288(3) yes
Cd1 O3w 2_565 2.288(3) n
Cd1 O4w . 2.279(4) yes
Cd1 O4w 2_565 2.279(4) n
Cd2 O5w . 2.272(5) yes
Cd2 O6w . 2.245(5) yes
Cd2 O7w . 2.275(3) yes
Cd2 O7w 2_565 2.275(3) n
Cd2 O8w . 2.287(3) yes
Cd2 O8w 2_565 2.287(3) n
S1 O4 . 1.458(3) no
S1 O3 . 1.459(3) no
S1 O5 . 1.464(3) no
S1 C1 . 1.770(4) no
S2 C3 . 1.785(4) no
S2 C3 2 1.785(4) no
S3 C5 . 1.786(4) no
S3 C11 . 1.788(3) no
S4 C9 . 1.784(4) no
S4 C9 2 1.784(4) no
S5 O6 . 1.459(3) no
S5 O7 . 1.459(3) no
S5 O8 . 1.459(3) no
S5 C7 . 1.767(4) no
O1 C4 . 1.349(5) no
O2 C10 . 1.346(5) no
C1 C6 . 1.394(5) no
C1 C2 . 1.386(5) no
C2 C3 . 1.394(5) no
C3 C4 . 1.405(5) no
C4 C5 . 1.404(6) no
C5 C6 . 1.390(6) no
C7 C12 . 1.386(5) no
C7 C8 . 1.388(5) no
C8 C9 . 1.388(5) no
C9 C10 . 1.411(5) no
C10 C11 . 1.401(5) no
C11 C12 . 1.391(5) no
O1 H11 . 0.85 no
O1 H12 . 0.85 no
O2 H21 . 0.85 no
O2 H22 . 0.85 no
O1w H1w1 . 0.850(10) no
O2w H2w1 . 0.840(10) no
O3w H3w1 . 0.850(10) no
O3w H3w2 . 0.850(10) no
O4w H4w1 . 0.850(10) no
O4w H4w2 . 0.850(10) no
O5w H5w1 . 0.850(10) no
O6w H6w1 . 0.850(10) no
O7w H7w1 . 0.850(10) no
O7w H7w2 . 0.850(10) no
O8w H8w1 . 0.850(10) no
O8w H8w2 . 0.850(10) no
O9w H9w1 . 0.860(10) no
C2 H2 . 0.93 no
C6 H6 . 0.93 no
C8 H8 . 0.93 no
C12 H121 . 0.93 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1w H1w1 O6 3_666 0.850(10) 1.920(10) 2.767(4) 172(3) yes
O2w H2w1 O7 . 0.840(10) 1.900(10) 2.732(4) 169(4) yes
O3w H3w1 O8 . 0.850(10) 1.970(10) 2.817(4) 176(5) yes
O3w H3w2 O3 1_455 0.850(10) 1.910(10) 2.754(4) 171(5) yes
O4w H4w1 O4 3_766 0.850(10) 1.91(2) 2.746(4) 168(7) yes
O4w H4w2 O8 3_666 0.850(10) 1.930(10) 2.775(5) 174(7) yes
O5w H5w1 O4 3_766 0.850(10) 1.980(10) 2.814(4) 172(6) yes
O6w H6w1 O3 . 0.850(10) 1.940(10) 2.786(4) 175(4) yes
O7w H7w2 O5 . 0.850(10) 1.930(10) 2.764(4) 169(5) yes
O7w H7w1 O7 . 0.850(10) 1.96(2) 2.781(4) 162(6) yes
O8w H8w1 O5 3_766 0.850(10) 1.940(10) 2.788(4) 176(5) yes
O8w H8w2 O6 3_766 0.850(10) 1.960(10) 2.798(4) 170(5) yes
O9w H9w1 O8w . 0.860(10) 2.44(2) 3.188(12) 146(3) yes
O1 H11 O1 2 0.85 2.23 2.864(7) 132 yes
O1 H12 O2 . 0.85 2.45 3.066(5) 130 yes
O2 H21 O1 . 0.85 2.48 3.066(4) 127 yes
O2 H22 O2 2 0.85 2.33 2.940(4) 129 yes
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_site_symmetry_1
_geom_torsion
_geom_torsion_publ_flag
O4 S1 C1 C6 . 167.1(3) no
O3 S1 C1 C6 . -71.1(3) no
O5 S1 C1 C6 . 48.4(3) no
O4 S1 C1 C2 . -10.4(3) no
O3 S1 C1 C2 . 111.3(3) no
O5 S1 C1 C2 . -129.2(3) no
C6 C1 C2 C3 . -3.0(5) no
S1 C1 C2 C3 . 174.5(3) no
C1 C2 C3 C4 . -1.1(5) no
C1 C2 C3 S2 . 179.1(3) no
C3 S2 C3 C2 2 86.5(3) no
C3 S2 C3 C4 2 -93.4(3) no
C2 C3 C4 O1 . -174.8(3) no
S2 C3 C4 O1 . 5.1(5) no
C2 C3 C4 C5 . 4.2(5) no
S2 C3 C4 C5 . -175.9(3) no
O1 C4 C5 C6 . 175.7(3) no
C3 C4 C5 C6 . -3.3(5) no
O1 C4 C5 S3 . -2.9(5) no
C3 C4 C5 S3 . 178.1(3) no
C11 S3 C5 C6 . -83.3(3) no
C11 S3 C5 C4 . 95.4(3) no
C4 C5 C6 C1 . -0.8(5) no
S3 C5 C6 C1 . 177.8(3) no
C2 C1 C6 C5 . 3.9(5) no
S1 C1 C6 C5 . -173.6(3) no
O6 S5 C7 C12 . -100.9(3) no
O7 S5 C7 C12 . 18.5(3) no
O8 S5 C7 C12 . 139.8(3) no
O6 S5 C7 C8 . 75.5(3) no
O7 S5 C7 C8 . -165.0(3) no
O8 S5 C7 C8 . -43.8(3) no
C12 C7 C8 C9 . 2.0(5) no
S5 C7 C8 C9 . -174.4(3) no
C7 C8 C9 C10 . 0.6(5) no
C7 C8 C9 S4 . -178.9(3) no
C9 S4 C9 C8 2 -86.0(3) no
C9 S4 C9 C10 2 94.6(3) no
C8 C9 C10 O2 . 177.1(3) no
S4 C9 C10 O2 . -3.5(5) no
C8 C9 C10 C11 . -2.5(5) no
S4 C9 C10 C11 . 176.9(3) no
O2 C10 C11 C12 . -177.7(3) no
C9 C10 C11 C12 . 1.9(5) no
O2 C10 C11 S3 . 1.8(5) no
C9 C10 C11 S3 . -178.6(3) no
C5 S3 C11 C12 . 81.7(3) no
C5 S3 C11 C10 . -97.8(3) no
C10 C11 C12 C7 . 0.6(5) no
S3 C11 C12 C7 . -178.9(3) no
C8 C7 C12 C11 . -2.6(5) no
S5 C7 C12 C11 . 173.8(3) no
