#------------------------------------------------------------------------------
#$Date: 2017-11-28 01:41:30 +0200 (Tue, 28 Nov 2017) $
#$Revision: 203642 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/67/4126771.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_4126771
loop_
_publ_author_name
'Sen, Susan'
'Hosono, Nobuhiko'
'Zheng, Jia-Jia'
'Kusaka, Shinpei'
'Matsuda, Ryotaro'
'Sakaki, Shigeyoshi'
'Kitagawa, Susumu'
_publ_section_title
;
 Cooperative Bond Scission in a Soft Porous Crystal Enables Discriminatory
 Gate-Opening for Ethylene over Ethane.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.7b10110
_journal_year                    2017
_chemical_formula_moiety         'C30 H16 Co O5 S4'
_chemical_formula_sum            'C30 H16 Co O5 S4'
_chemical_formula_weight         643.63
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 91.921(4)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   11.8423(6)
_cell_length_b                   12.3007(5)
_cell_length_c                   25.9703(12)
_cell_measurement_reflns_used    6959
_cell_measurement_temperature    93
_cell_measurement_theta_max      24.32
_cell_measurement_theta_min      2.28
_cell_volume                     3780.9(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.2.5'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_structure_refinement  'SHELXL Version 2017/1 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 5.811
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.881
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0617
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.881
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            34815
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.881
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.698
_diffrn_reflns_theta_min         2.281
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.704
_exptl_absorpt_correction_T_max  0.932
_exptl_absorpt_correction_T_min  0.733
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.131
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1308.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.74
_refine_diff_density_min         -0.67
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     361
_refine_ls_number_reflns         10348
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1664
_refine_ls_R_factor_gt           0.0929
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0936P)²+4.9845P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2194
_refine_ls_wR_factor_ref         0.2472
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5235
_reflns_number_total             10348
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ja7b10110_si_001.cif
_cod_data_source_block           1
_cod_database_code               4126771
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-1/2-Y,-1/2+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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Co1 Co -0.06447(6) 0.51083(6) 0.54617(3) 0.0503(2) Uani 1 1 d . .
S1 S 0.53905(12) -0.05431(11) 0.72529(5) 0.0517(4) Uani 1 1 d . .
S2 S 0.41148(12) 0.14758(11) 0.74272(5) 0.0530(4) Uani 1 1 d . .
S3 S 0.63552(11) -0.13052(10) 0.56003(5) 0.0470(3) Uani 1 1 d . .
S4 S 0.66670(13) 0.06941(10) 0.62134(6) 0.0540(4) Uani 1 1 d . .
O1 O 0.0432(4) 0.4036(3) 0.57892(19) 0.0765(13) Uani 1 1 d . .
O2 O 0.1421(4) 0.3932(3) 0.50755(19) 0.0836(15) Uani 1 1 d . .
O3 O 0.1565(4) -0.3837(3) 0.48430(17) 0.0687(12) Uani 1 1 d . .
O4 O 0.0553(4) -0.3705(3) 0.55572(19) 0.0711(12) Uani 1 1 d . .
O5 O -0.1481(9) 0.5534(6) 0.6066(3) 0.213(4) Uani 1 1 d . U
C1 C 0.1222(6) 0.3674(4) 0.5529(3) 0.0666(19) Uani 1 1 d . .
C2 C 0.2000(5) 0.2854(4) 0.5792(2) 0.0556(15) Uani 1 1 d . .
C3 C 0.2977(5) 0.2575(4) 0.5564(2) 0.0589(15) Uani 1 1 d . .
H3 H 0.316855 0.290861 0.524866 0.071 Uiso 1 1 calc R U
C4 C 0.3695(5) 0.1805(4) 0.5791(2) 0.0544(14) Uani 1 1 d . .
H4 H 0.437111 0.160616 0.562781 0.065 Uiso 1 1 calc R U
C5 C 0.3424(4) 0.1325(4) 0.62555(18) 0.0415(11) Uani 1 1 d . .
C6 C 0.2432(4) 0.1610(4) 0.6486(2) 0.0479(13) Uani 1 1 d . .
H6 H 0.223583 0.128335 0.680226 0.057 Uiso 1 1 calc R U
C7 C 0.1713(4) 0.2388(4) 0.6250(2) 0.0531(14) Uani 1 1 d . .
H7 H 0.103070 0.258920 0.640727 0.064 Uiso 1 1 calc R U
C8 C 0.4206(4) 0.0494(4) 0.64770(18) 0.0398(11) Uani 1 1 d . .
C9 C 0.4627(4) -0.0333(4) 0.61097(17) 0.0391(11) Uani 1 1 d . .
C10 C 0.3777(4) -0.1094(4) 0.58876(18) 0.0430(12) Uani 1 1 d . .
C11 C 0.2940(5) -0.1533(4) 0.6189(2) 0.0515(13) Uani 1 1 d . .
H11 H 0.289984 -0.131301 0.653810 0.062 Uiso 1 1 calc R U
C12 C 0.2174(5) -0.2270(4) 0.5997(2) 0.0549(14) Uani 1 1 d . .
H12 H 0.162895 -0.256955 0.621614 0.066 Uiso 1 1 calc R U
C13 C 0.2185(4) -0.2588(4) 0.5483(2) 0.0512(14) Uani 1 1 d . .
C14 C 0.2957(5) -0.2104(4) 0.5168(2) 0.0522(14) Uani 1 1 d . .
H14 H 0.294745 -0.228158 0.481135 0.063 Uiso 1 1 calc R U
C15 C 0.3731(5) -0.1376(4) 0.5360(2) 0.0491(13) Uani 1 1 d . .
H15 H 0.425002 -0.105186 0.513456 0.059 Uiso 1 1 calc R U
C16 C 0.1352(6) -0.3448(4) 0.5275(3) 0.0607(17) Uani 1 1 d . .
C17 C 0.4516(4) 0.0475(4) 0.69857(18) 0.0402(11) Uani 1 1 d . .
C18 C 0.5510(4) 0.0024(4) 0.78735(18) 0.0419(11) Uani 1 1 d . .
C19 C 0.6150(5) -0.0436(5) 0.8281(2) 0.0556(14) Uani 1 1 d . .
H19 H 0.654628 -0.109826 0.823373 0.067 Uiso 1 1 calc R U
C20 C 0.6196(5) 0.0078(5) 0.8744(2) 0.0621(16) Uani 1 1 d . .
H20 H 0.664853 -0.021720 0.901829 0.074 Uiso 1 1 calc R U
C21 C 0.5594(5) 0.1028(5) 0.8822(2) 0.0581(15) Uani 1 1 d . .
H21 H 0.563313 0.136842 0.915025 0.070 Uiso 1 1 calc R U
C22 C 0.4940(4) 0.1484(4) 0.84287(19) 0.0481(12) Uani 1 1 d . .
H22 H 0.451250 0.212506 0.848282 0.058 Uiso 1 1 calc R U
C23 C 0.4926(4) 0.0975(4) 0.79526(17) 0.0386(11) Uani 1 1 d . .
C24 C 0.5723(4) -0.0322(3) 0.59874(17) 0.0380(11) Uani 1 1 d . .
C25 C 0.7756(4) -0.0784(4) 0.56514(19) 0.0472(12) Uani 1 1 d . .
C26 C 0.8649(5) -0.1265(4) 0.5430(2) 0.0569(15) Uani 1 1 d . .
H26 H 0.854968 -0.190994 0.523218 0.068 Uiso 1 1 calc R U
C27 C 0.9702(5) -0.0804(5) 0.5497(3) 0.077(2) Uani 1 1 d . .
H27 H 1.033530 -0.113290 0.534462 0.092 Uiso 1 1 calc R U
C28 C 0.9842(6) 0.0127(6) 0.5781(3) 0.088(2) Uani 1 1 d . .
H28 H 1.057539 0.043347 0.582484 0.105 Uiso 1 1 calc R U
C29 C 0.8953(6) 0.0620(5) 0.6000(3) 0.078(2) Uani 1 1 d . .
H29 H 0.906391 0.126914 0.619378 0.094 Uiso 1 1 calc R U
C30 C 0.7878(5) 0.0171(4) 0.5940(2) 0.0557(14) Uani 1 1 d . .
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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Co Co 0.3494 0.9721
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 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
O5 Co1 O1 99.7(4) . .
O5 Co1 O2 99.6(4) . 3_566
O1 Co1 O2 160.7(2) . 3_566
O5 Co1 O4 94.6(3) . 1_565
O1 Co1 O4 89.41(17) . 1_565
O2 Co1 O4 87.95(18) 3_566 1_565
O5 Co1 O3 103.7(3) . 3_556
O1 Co1 O3 89.10(16) . 3_556
O2 Co1 O3 87.44(16) 3_566 3_556
O4 Co1 O3 161.7(2) 1_565 3_556
O5 Co1 Co1 169.7(2) . 3_566
O1 Co1 Co1 86.87(16) . 3_566
O2 Co1 Co1 73.92(17) 3_566 3_566
O4 Co1 Co1 77.49(15) 1_565 3_566
O3 Co1 Co1 84.18(15) 3_556 3_566
C17 S1 C18 96.2(2) . .
C23 S2 C17 96.2(2) . .
C24 S3 C25 97.1(2) . .
C30 S4 C24 97.1(2) . .
C1 O1 Co1 118.8(4) . .
C1 O2 Co1 134.6(5) . 3_566
C16 O3 Co1 121.1(4) . 3_556
C16 O4 Co1 129.9(4) . 1_545
O2 C1 O1 125.8(6) . .
O2 C1 C2 117.6(7) . .
O1 C1 C2 116.6(7) . .
C3 C2 C7 120.7(5) . .
C3 C2 C1 119.0(6) . .
C7 C2 C1 120.3(6) . .
C2 C3 C4 120.2(5) . .
C2 C3 H3 119.9 . .
C4 C3 H3 119.9 . .
C5 C4 C3 120.1(5) . .
C5 C4 H4 120.0 . .
C3 C4 H4 120.0 . .
C6 C5 C4 119.5(5) . .
C6 C5 C8 122.4(5) . .
C4 C5 C8 118.0(5) . .
C5 C6 C7 119.6(5) . .
C5 C6 H6 120.2 . .
C7 C6 H6 120.2 . .
C2 C7 C6 119.8(5) . .
C2 C7 H7 120.1 . .
C6 C7 H7 120.1 . .
C17 C8 C5 122.3(4) . .
C17 C8 C9 121.7(4) . .
C5 C8 C9 116.1(4) . .
C24 C9 C10 124.3(4) . .
C24 C9 C8 119.3(4) . .
C10 C9 C8 116.3(4) . .
C11 C10 C15 116.4(5) . .
C11 C10 C9 121.0(4) . .
C15 C10 C9 122.5(5) . .
C12 C11 C10 122.0(5) . .
C12 C11 H11 119.0 . .
C10 C11 H11 119.0 . .
C11 C12 C13 120.7(5) . .
C11 C12 H12 119.7 . .
C13 C12 H12 119.7 . .
C14 C13 C12 118.4(5) . .
C14 C13 C16 121.2(6) . .
C12 C13 C16 120.5(6) . .
C15 C14 C13 121.0(5) . .
C15 C14 H14 119.5 . .
C13 C14 H14 119.5 . .
C14 C15 C10 121.3(5) . .
C14 C15 H15 119.4 . .
C10 C15 H15 119.4 . .
O3 C16 O4 127.3(6) . .
O3 C16 C13 115.7(6) . .
O4 C16 C13 117.0(6) . .
C8 C17 S1 122.2(3) . .
C8 C17 S2 123.5(3) . .
S1 C17 S2 114.3(3) . .
C23 C18 C19 119.5(5) . .
C23 C18 S1 116.6(3) . .
C19 C18 S1 123.9(4) . .
C20 C19 C18 119.0(5) . .
C20 C19 H19 120.5 . .
C18 C19 H19 120.5 . .
C19 C20 C21 121.1(5) . .
C19 C20 H20 119.5 . .
C21 C20 H20 119.5 . .
C22 C21 C20 120.8(5) . .
C22 C21 H21 119.6 . .
C20 C21 H21 119.6 . .
C21 C22 C23 117.8(5) . .
C21 C22 H22 121.1 . .
C23 C22 H22 121.1 . .
C18 C23 C22 121.7(4) . .
C18 C23 S2 116.5(4) . .
C22 C23 S2 121.7(4) . .
C9 C24 S3 124.1(4) . .
C9 C24 S4 122.3(4) . .
S3 C24 S4 113.6(3) . .
C26 C25 C30 121.7(5) . .
C26 C25 S3 123.3(4) . .
C30 C25 S3 114.9(4) . .
C25 C26 C27 118.9(5) . .
C25 C26 H26 120.6 . .
C27 C26 H26 120.6 . .
C28 C27 C26 120.4(6) . .
C28 C27 H27 119.8 . .
C26 C27 H27 119.8 . .
C29 C28 C27 121.2(7) . .
C29 C28 H28 119.4 . .
C27 C28 H28 119.4 . .
C28 C29 C30 119.7(6) . .
C28 C29 H29 120.2 . .
C30 C29 H29 120.2 . .
C29 C30 C25 118.1(5) . .
C29 C30 S4 124.7(5) . .
C25 C30 S4 117.2(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O5 1.955(6) .
Co1 O1 2.004(4) .
Co1 O2 2.024(4) 3_566
Co1 O4 2.045(4) 1_565
Co1 O3 2.050(4) 3_556
Co1 Co1 2.8983(16) 3_566
S1 C17 1.753(4) .
S1 C18 1.758(5) .
S2 C23 1.754(4) .
S2 C17 1.759(5) .
S3 C24 1.757(5) .
S3 C25 1.779(5) .
S4 C30 1.744(6) .
S4 C24 1.764(5) .
O1 C1 1.253(8) .
O2 C1 1.251(8) .
O3 C16 1.252(8) .
O4 C16 1.257(8) .
C1 C2 1.513(7) .
C2 C3 1.362(8) .
C2 C7 1.373(8) .
C3 C4 1.391(7) .
C3 H3 0.9500 .
C4 C5 1.391(7) .
C4 H4 0.9500 .
C5 C6 1.382(7) .
C5 C8 1.483(6) .
C6 C7 1.407(7) .
C6 H6 0.9500 .
C7 H7 0.9500 .
C8 C17 1.360(6) .
C8 C9 1.491(6) .
C9 C24 1.347(7) .
C9 C10 1.478(7) .
C10 C11 1.392(7) .
C10 C15 1.413(7) .
C11 C12 1.364(7) .
C11 H11 0.9500 .
C12 C13 1.389(8) .
C12 H12 0.9500 .
C13 C14 1.383(8) .
C13 C16 1.533(8) .
C14 C15 1.365(7) .
C14 H14 0.9500 .
C15 H15 0.9500 .
C18 C23 1.378(7) .
C18 C19 1.399(7) .
C19 C20 1.358(8) .
C19 H19 0.9500 .
C20 C21 1.387(8) .
C20 H20 0.9500 .
C21 C22 1.380(7) .
C21 H21 0.9500 .
C22 C23 1.385(7) .
C22 H22 0.9500 .
C25 C26 1.357(7) .
C25 C30 1.398(7) .
C26 C27 1.375(8) .
C26 H26 0.9500 .
C27 C28 1.369(9) .
C27 H27 0.9500 .
C28 C29 1.357(9) .
C28 H28 0.9500 .
C29 C30 1.392(8) .
C29 H29 0.9500 .
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
Co1 O2 C1 O1 -3.9(9) 3_566
Co1 O2 C1 C2 176.2(3) 3_566
Co1 O1 C1 O2 1.0(8) .
Co1 O1 C1 C2 -179.1(3) .
O2 C1 C2 C3 11.1(7) .
O1 C1 C2 C3 -168.8(5) .
O2 C1 C2 C7 -168.0(5) .
O1 C1 C2 C7 12.1(7) .
C7 C2 C3 C4 0.5(8) .
C1 C2 C3 C4 -178.5(5) .
C2 C3 C4 C5 -0.8(8) .
C3 C4 C5 C6 0.8(7) .
C3 C4 C5 C8 178.9(5) .
C4 C5 C6 C7 -0.5(7) .
C8 C5 C6 C7 -178.5(4) .
C3 C2 C7 C6 -0.2(7) .
C1 C2 C7 C6 178.8(4) .
C5 C6 C7 C2 0.2(7) .
C6 C5 C8 C17 -45.9(7) .
C4 C5 C8 C17 136.0(5) .
C6 C5 C8 C9 133.5(5) .
C4 C5 C8 C9 -44.6(6) .
C17 C8 C9 C24 -69.6(6) .
C5 C8 C9 C24 111.0(5) .
C17 C8 C9 C10 112.7(5) .
C5 C8 C9 C10 -66.7(5) .
C24 C9 C10 C11 141.8(5) .
C8 C9 C10 C11 -40.6(6) .
C24 C9 C10 C15 -41.2(7) .
C8 C9 C10 C15 136.3(5) .
C15 C10 C11 C12 5.5(7) .
C9 C10 C11 C12 -177.3(4) .
C10 C11 C12 C13 -1.9(8) .
C11 C12 C13 C14 -2.8(7) .
C11 C12 C13 C16 177.7(4) .
C12 C13 C14 C15 3.5(7) .
C16 C13 C14 C15 -177.0(4) .
C13 C14 C15 C10 0.3(7) .
C11 C10 C15 C14 -4.7(7) .
C9 C10 C15 C14 178.2(4) .
Co1 O3 C16 O4 -4.7(7) 3_556
Co1 O3 C16 C13 173.4(3) 3_556
Co1 O4 C16 O3 4.3(8) 1_545
Co1 O4 C16 C13 -173.8(3) 1_545
C14 C13 C16 O3 14.1(7) .
C12 C13 C16 O3 -166.4(5) .
C14 C13 C16 O4 -167.6(5) .
C12 C13 C16 O4 11.9(7) .
C5 C8 C17 S1 177.1(4) .
C9 C8 C17 S1 -2.2(7) .
C5 C8 C17 S2 -4.7(7) .
C9 C8 C17 S2 176.0(4) .
C18 S1 C17 C8 175.0(4) .
C18 S1 C17 S2 -3.4(3) .
C23 S2 C17 C8 -174.4(5) .
C23 S2 C17 S1 4.0(3) .
C17 S1 C18 C23 1.2(4) .
C17 S1 C18 C19 -179.1(5) .
C23 C18 C19 C20 -1.1(8) .
S1 C18 C19 C20 179.1(4) .
C18 C19 C20 C21 2.0(9) .
C19 C20 C21 C22 -0.7(9) .
C20 C21 C22 C23 -1.4(8) .
C19 C18 C23 C22 -1.1(8) .
S1 C18 C23 C22 178.7(4) .
C19 C18 C23 S2 -178.3(4) .
S1 C18 C23 S2 1.5(5) .
C21 C22 C23 C18 2.3(8) .
C21 C22 C23 S2 179.4(4) .
C17 S2 C23 C18 -3.3(4) .
C17 S2 C23 C22 179.5(4) .
C10 C9 C24 S3 -7.5(7) .
C8 C9 C24 S3 174.9(3) .
C10 C9 C24 S4 173.2(3) .
C8 C9 C24 S4 -4.3(6) .
C25 S3 C24 C9 -176.9(4) .
C25 S3 C24 S4 2.4(3) .
C30 S4 C24 C9 177.4(4) .
C30 S4 C24 S3 -1.9(3) .
C24 S3 C25 C26 177.9(5) .
C24 S3 C25 C30 -2.1(4) .
C30 C25 C26 C27 0.7(9) .
S3 C25 C26 C27 -179.4(5) .
C25 C26 C27 C28 -0.2(10) .
C26 C27 C28 C29 -0.4(12) .
C27 C28 C29 C30 0.5(12) .
C28 C29 C30 C25 0.0(10) .
C28 C29 C30 S4 178.2(6) .
C26 C25 C30 C29 -0.6(9) .
S3 C25 C30 C29 179.5(5) .
C26 C25 C30 S4 -178.9(4) .
S3 C25 C30 S4 1.1(6) .
C24 S4 C30 C29 -177.8(6) .
C24 S4 C30 C25 0.5(5) .
