#------------------------------------------------------------------------------
#$Date: 2017-11-28 01:40:57 +0200 (Tue, 28 Nov 2017) $
#$Revision: 203641 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/67/4126770.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_4126770
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 O4 S4'
_chemical_formula_sum            'C30 H16 Co O4 S4'
_chemical_formula_weight         627.63
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 104.319(11)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   11.188(7)
_cell_length_b                   12.335(7)
_cell_length_c                   20.076(12)
_cell_measurement_reflns_used    1980
_cell_measurement_temperature    93
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      1.03
_cell_volume                     2684(3)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        PROCESS-AUTO
_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 14.706
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Unknown CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.70080
_diffrn_reflns_av_R_equivalents  0.1906
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            25330
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.865
_diffrn_reflns_theta_max         27.069
_diffrn_reflns_theta_min         1.884
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.97
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.323
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku, ????)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1276.00
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.65
_refine_diff_density_min         -0.42
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     352
_refine_ls_number_reflns         6150
_refine_ls_number_restraints     498
_refine_ls_R_factor_all          0.3085
_refine_ls_R_factor_gt           0.1563
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0857P)²+10.2354P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3277
_refine_ls_wR_factor_ref         0.3815
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1971
_reflns_number_total             6150
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ja7b10110_si_003.cif
_cod_data_source_block           2
_cod_database_code               4126770
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 -1/2+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 0.00204(18) 0.97791(15) 0.41536(10) 0.0851(7) Uani 1 1 d . U
S4 S 0.6168(3) 0.4278(3) 0.8396(2) 0.0886(12) Uani 1 1 d . U
S3 S 0.6854(4) 0.6278(3) 0.7813(2) 0.0963(13) Uani 1 1 d . U
S1 S 0.6867(4) 0.6166(3) 0.5620(2) 0.1025(14) Uani 1 1 d . U
S2 S 0.7431(3) 0.4378(3) 0.6601(2) 0.0958(13) Uani 1 1 d . U
O2 O 0.0906(8) 0.8903(7) 0.5731(5) 0.086(3) Uani 1 1 d . U
O1 O 0.1404(8) 0.8979(7) 0.4724(5) 0.086(2) Uani 1 1 d . U
O3 O 0.1379(8) 0.1266(7) 0.5541(5) 0.087(3) Uani 1 1 d . U
O4 O 0.1102(8) 0.1126(8) 0.6578(5) 0.094(3) Uani 1 1 d . U
C1 C 0.1502(13) 0.8658(11) 0.5325(9) 0.080(3) Uani 1 1 d . U
C15 C 0.4068(11) 0.3606(10) 0.6193(7) 0.076(3) Uani 1 1 d . U
H15 H 0.450865 0.389366 0.588421 0.091 Uiso 1 1 calc R U
C5 C 0.4367(12) 0.6372(11) 0.6139(8) 0.079(3) Uani 1 1 d . U
C24 C 0.5941(13) 0.5137(11) 0.7667(8) 0.089(3) Uani 1 1 d . U
C6 C 0.4012(12) 0.6541(10) 0.5449(7) 0.080(3) Uani 1 1 d . U
H6 H 0.439368 0.613843 0.515466 0.096 Uiso 1 1 calc R U
C16 C 0.1607(13) 0.1506(12) 0.6137(9) 0.085(3) Uani 1 1 d . U
C10 C 0.4288(12) 0.3989(12) 0.6829(8) 0.084(3) Uani 1 1 d . U
C14 C 0.3216(12) 0.2801(11) 0.5973(7) 0.081(3) Uani 1 1 d . U
H14 H 0.304387 0.255935 0.550922 0.098 Uiso 1 1 calc R U
C7 C 0.3103(12) 0.7288(10) 0.5167(7) 0.079(3) Uani 1 1 d . U
H7 H 0.287492 0.741067 0.468531 0.095 Uiso 1 1 calc R U
C9 C 0.5182(13) 0.4920(11) 0.7026(8) 0.083(3) Uani 1 1 d . U
C13 C 0.2615(12) 0.2346(12) 0.6418(8) 0.085(3) Uani 1 1 d . U
C2 C 0.2534(13) 0.7853(11) 0.5598(8) 0.082(3) Uani 1 1 d . U
C8 C 0.5362(13) 0.5592(11) 0.6439(7) 0.083(3) Uani 1 1 d . U
C25 C 0.8017(15) 0.5652(12) 0.8395(9) 0.104(3) Uani 1 1 d . U
C4 C 0.3828(13) 0.6926(11) 0.6573(8) 0.092(3) Uani 1 1 d . U
H4 H 0.408638 0.682431 0.705676 0.111 Uiso 1 1 calc R U
C3 C 0.2867(13) 0.7661(12) 0.6279(8) 0.093(3) Uani 1 1 d . U
H3 H 0.244630 0.802617 0.656994 0.112 Uiso 1 1 calc R U
C17 C 0.6449(13) 0.5424(11) 0.6256(8) 0.092(3) Uani 1 1 d . U
C23 C 0.8669(14) 0.4812(13) 0.6281(9) 0.105(3) Uani 1 1 d . U
C18 C 0.8391(13) 0.5700(13) 0.5837(9) 0.105(3) Uani 1 1 d . U
C21 C 1.0683(16) 0.4849(14) 0.6187(10) 0.127(4) Uani 1 1 d . U
H21 H 1.149781 0.456596 0.631532 0.153 Uiso 1 1 calc R U
C26 C 0.9257(15) 0.5974(13) 0.8581(10) 0.124(4) Uani 1 1 d . U
H26 H 0.950756 0.663529 0.841399 0.148 Uiso 1 1 calc R U
C22 C 0.9804(15) 0.4399(14) 0.6457(9) 0.117(4) Uani 1 1 d . U
H22 H 0.999240 0.380186 0.676374 0.140 Uiso 1 1 calc R U
C30 C 0.7704(15) 0.4670(12) 0.8676(9) 0.108(3) Uani 1 1 d . U
C11 C 0.3702(13) 0.3538(13) 0.7301(8) 0.103(4) Uani 1 1 d . U
H11 H 0.387269 0.378388 0.776333 0.124 Uiso 1 1 calc R U
C20 C 1.0429(16) 0.5713(15) 0.5729(10) 0.129(4) Uani 1 1 d . U
H20 H 1.106426 0.600120 0.554273 0.155 Uiso 1 1 calc R U
C19 C 0.9270(15) 0.6149(14) 0.5545(9) 0.119(4) Uani 1 1 d . U
H19 H 0.907919 0.673525 0.522936 0.143 Uiso 1 1 calc R U
C12 C 0.2849(13) 0.2701(13) 0.7063(8) 0.102(4) Uani 1 1 d . U
H12 H 0.242744 0.238255 0.737098 0.123 Uiso 1 1 calc R U
C29 C 0.8573(16) 0.4078(14) 0.9126(10) 0.133(4) Uani 1 1 d . U
H29 H 0.835665 0.340361 0.929164 0.160 Uiso 1 1 calc R U
C28 C 0.9805(17) 0.4471(15) 0.9346(12) 0.147(5) Uani 1 1 d . U
H28 H 1.038999 0.414536 0.971724 0.177 Uiso 1 1 calc R U
C27 C 1.0096(17) 0.5323(14) 0.9003(11) 0.140(4) Uani 1 1 d . U
H27 H 1.094528 0.548300 0.905832 0.168 Uiso 1 1 calc R U
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0000
;
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)
;
O O 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Co Co 0.0000 0.0000
;
International Tables for Crystallography
(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
O1 Co1 O2 135.4(4) . 3_576
O1 Co1 O4 114.1(4) . 3_566
O2 Co1 O4 106.9(4) 3_576 3_566
O1 Co1 O3 93.2(4) . 3_566
O2 Co1 O3 91.1(4) 3_576 3_566
O4 Co1 O3 61.8(4) 3_566 3_566
O1 Co1 C16 104.8(5) . 3_566
O2 Co1 C16 100.7(5) 3_576 3_566
O4 Co1 C16 31.8(4) 3_566 3_566
O3 Co1 C16 29.9(4) 3_566 3_566
O1 Co1 S4 98.0(3) . 4_575
O2 Co1 S4 93.0(3) 3_576 4_575
O4 Co1 S4 97.8(3) 3_566 4_575
O3 Co1 S4 159.4(3) 3_566 4_575
C16 Co1 S4 129.6(4) 3_566 4_575
C30 S4 C24 91.7(7) . .
C30 S4 Co1 106.7(6) . 4_676
C24 S4 Co1 103.5(5) . 4_676
C25 S3 C24 93.8(7) . .
C17 S1 C18 93.8(7) . .
C17 S2 C23 96.2(7) . .
C1 O2 Co1 132.6(10) . 3_576
C1 O1 Co1 126.5(9) . .
C16 O3 Co1 81.8(9) . 3_566
C16 O4 Co1 90.1(9) . 3_566
O2 C1 O1 129.7(15) . .
O2 C1 C2 114.6(14) . .
O1 C1 C2 115.7(13) . .
C10 C15 C14 121.1(13) . .
C10 C15 H15 119.5 . .
C14 C15 H15 119.5 . .
C6 C5 C4 120.8(14) . .
C6 C5 C8 120.9(12) . .
C4 C5 C8 118.3(14) . .
C9 C24 S3 121.3(12) . .
C9 C24 S4 125.6(11) . .
S3 C24 S4 113.0(9) . .
C5 C6 C7 121.2(13) . .
C5 C6 H6 119.4 . .
C7 C6 H6 119.4 . .
O3 C16 O4 126.3(15) . .
O3 C16 C13 119.4(14) . .
O4 C16 C13 114.3(14) . .
O3 C16 Co1 68.2(8) . 3_566
O4 C16 Co1 58.1(8) . 3_566
C13 C16 Co1 172.3(12) . 3_566
C15 C10 C11 120.4(14) . .
C15 C10 C9 118.4(13) . .
C11 C10 C9 121.2(14) . .
C13 C14 C15 120.2(14) . .
C13 C14 H14 119.9 . .
C15 C14 H14 119.9 . .
C2 C7 C6 119.0(14) . .
C2 C7 H7 120.5 . .
C6 C7 H7 120.5 . .
C24 C9 C8 117.1(13) . .
C24 C9 C10 127.3(13) . .
C8 C9 C10 115.1(12) . .
C12 C13 C14 119.5(15) . .
C12 C13 C16 122.0(14) . .
C14 C13 C16 118.3(14) . .
C3 C2 C7 119.4(14) . .
C3 C2 C1 118.5(13) . .
C7 C2 C1 122.0(14) . .
C17 C8 C5 128.0(13) . .
C17 C8 C9 115.4(13) . .
C5 C8 C9 116.5(11) . .
C26 C25 C30 117.5(15) . .
C26 C25 S3 126.2(13) . .
C30 C25 S3 116.1(13) . .
C5 C4 C3 117.7(15) . .
C5 C4 H4 121.2 . .
C3 C4 H4 121.2 . .
C2 C3 C4 121.8(14) . .
C2 C3 H3 119.1 . .
C4 C3 H3 119.1 . .
C8 C17 S1 122.6(11) . .
C8 C17 S2 121.6(11) . .
S1 C17 S2 115.6(8) . .
C22 C23 C18 121.0(15) . .
C22 C23 S2 125.2(14) . .
C18 C23 S2 113.7(11) . .
C19 C18 C23 121.0(15) . .
C19 C18 S1 121.0(14) . .
C23 C18 S1 117.8(11) . .
C22 C21 C20 121.9(17) . .
C22 C21 H21 119.0 . .
C20 C21 H21 119.0 . .
C27 C26 C25 118.9(16) . .
C27 C26 H26 120.6 . .
C25 C26 H26 120.6 . .
C23 C22 C21 118.5(17) . .
C23 C22 H22 120.7 . .
C21 C22 H22 120.7 . .
C29 C30 C25 121.0(16) . .
C29 C30 S4 123.5(13) . .
C25 C30 S4 115.5(13) . .
C10 C11 C12 117.1(15) . .
C10 C11 H11 121.4 . .
C12 C11 H11 121.4 . .
C19 C20 C21 120.4(17) . .
C19 C20 H20 119.8 . .
C21 C20 H20 119.8 . .
C20 C19 C18 117.1(17) . .
C20 C19 H19 121.5 . .
C18 C19 H19 121.5 . .
C13 C12 C11 121.7(14) . .
C13 C12 H12 119.2 . .
C11 C12 H12 119.2 . .
C30 C29 C28 120.1(17) . .
C30 C29 H29 120.0 . .
C28 C29 H29 120.0 . .
C27 C28 C29 116.5(18) . .
C27 C28 H28 121.8 . .
C29 C28 H28 121.8 . .
C28 C27 C26 124.5(18) . .
C28 C27 H27 117.8 . .
C26 C27 H27 117.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 1.950(9) .
Co1 O2 1.972(9) 3_576
Co1 O4 2.017(9) 3_566
Co1 O3 2.228(9) 3_566
Co1 C16 2.376(15) 3_566
Co1 S4 2.506(4) 4_575
S4 C30 1.739(16) .
S4 C24 1.773(15) .
S3 C25 1.704(16) .
S3 C24 1.721(14) .
S1 C17 1.726(15) .
S1 C18 1.749(15) .
S2 C17 1.725(14) .
S2 C23 1.748(15) .
O2 C1 1.212(15) .
O1 C1 1.250(15) .
O3 C16 1.198(16) .
O4 C16 1.252(16) .
C1 C2 1.518(18) .
C15 C10 1.328(17) .
C15 C14 1.372(16) .
C15 H15 0.9500 .
C5 C6 1.360(17) .
C5 C4 1.360(18) .
C5 C8 1.482(17) .
C24 C9 1.381(18) .
C6 C7 1.385(17) .
C6 H6 0.9500 .
C16 C13 1.533(19) .
C10 C11 1.394(18) .
C10 C9 1.510(18) .
C14 C13 1.366(17) .
C14 H14 0.9500 .
C7 C2 1.384(17) .
C7 H7 0.9500 .
C9 C8 1.494(18) .
C13 C12 1.331(17) .
C2 C3 1.345(17) .
C8 C17 1.371(17) .
C25 C26 1.402(19) .
C25 C30 1.42(2) .
C4 C3 1.419(17) .
C4 H4 0.9500 .
C3 H3 0.9500 .
C23 C22 1.333(19) .
C23 C18 1.40(2) .
C18 C19 1.380(19) .
C21 C22 1.35(2) .
C21 C20 1.39(2) .
C21 H21 0.9500 .
C26 C27 1.36(2) .
C26 H26 0.9500 .
C22 H22 0.9500 .
C30 C29 1.36(2) .
C11 C12 1.407(18) .
C11 H11 0.9500 .
C20 C19 1.37(2) .
C20 H20 0.9500 .
C19 H19 0.9500 .
C12 H12 0.9500 .
C29 C28 1.42(2) .
C29 H29 0.9500 .
C28 C27 1.34(2) .
C28 H28 0.9500 .
C27 H27 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 -27(2) 3_576
Co1 O2 C1 C2 151.8(10) 3_576
Co1 O1 C1 O2 -14(2) .
Co1 O1 C1 C2 167.4(8) .
C25 S3 C24 C9 -145.9(13) .
C25 S3 C24 S4 30.4(9) .
C30 S4 C24 C9 145.4(13) .
Co1 S4 C24 C9 -107.0(12) 4_676
C30 S4 C24 S3 -30.7(9) .
Co1 S4 C24 S3 76.9(7) 4_676
C4 C5 C6 C7 1(2) .
C8 C5 C6 C7 -178.4(12) .
Co1 O3 C16 O4 2.0(15) 3_566
Co1 O3 C16 C13 -178.7(13) 3_566
Co1 O4 C16 O3 -2.2(16) 3_566
Co1 O4 C16 C13 178.5(11) 3_566
C14 C15 C10 C11 4(2) .
C14 C15 C10 C9 -176.5(12) .
C10 C15 C14 C13 -3(2) .
C5 C6 C7 C2 -1(2) .
S3 C24 C9 C8 11.4(18) .
S4 C24 C9 C8 -164.4(10) .
S3 C24 C9 C10 -176.6(10) .
S4 C24 C9 C10 8(2) .
C15 C10 C9 C24 -149.4(14) .
C11 C10 C9 C24 31(2) .
C15 C10 C9 C8 22.7(18) .
C11 C10 C9 C8 -157.4(13) .
C15 C14 C13 C12 1(2) .
C15 C14 C13 C16 175.8(12) .
O3 C16 C13 C12 175.1(15) .
O4 C16 C13 C12 -6(2) .
O3 C16 C13 C14 1(2) .
O4 C16 C13 C14 179.9(13) .
C6 C7 C2 C3 0(2) .
C6 C7 C2 C1 -178.0(12) .
O2 C1 C2 C3 -13.6(19) .
O1 C1 C2 C3 165.4(13) .
O2 C1 C2 C7 163.9(12) .
O1 C1 C2 C7 -17.1(19) .
C6 C5 C8 C17 41(2) .
C4 C5 C8 C17 -138.5(16) .
C6 C5 C8 C9 -141.0(13) .
C4 C5 C8 C9 39.8(19) .
C24 C9 C8 C17 68.3(17) .
C10 C9 C8 C17 -104.7(15) .
C24 C9 C8 C5 -110.2(15) .
C10 C9 C8 C5 76.8(15) .
C24 S3 C25 C26 157.6(16) .
C24 S3 C25 C30 -17.4(14) .
C6 C5 C4 C3 2(2) .
C8 C5 C4 C3 -179.2(12) .
C7 C2 C3 C4 3(2) .
C1 C2 C3 C4 -179.5(13) .
C5 C4 C3 C2 -3(2) .
C5 C8 C17 S1 2(2) .
C9 C8 C17 S1 -176.7(11) .
C5 C8 C17 S2 -173.0(12) .
C9 C8 C17 S2 8.7(19) .
C18 S1 C17 C8 167.8(14) .
C18 S1 C17 S2 -17.3(10) .
C23 S2 C17 C8 -169.4(14) .
C23 S2 C17 S1 15.6(10) .
C17 S2 C23 C22 170.3(16) .
C17 S2 C23 C18 -6.4(14) .
C22 C23 C18 C19 3(3) .
S2 C23 C18 C19 179.4(14) .
C22 C23 C18 S1 178.5(14) .
S2 C23 C18 S1 -4.7(18) .
C17 S1 C18 C19 -171.0(15) .
C17 S1 C18 C23 13.1(15) .
C30 C25 C26 C27 2(3) .
S3 C25 C26 C27 -173.4(15) .
C18 C23 C22 C21 -1(3) .
S2 C23 C22 C21 -177.3(14) .
C20 C21 C22 C23 -1(3) .
C26 C25 C30 C29 2(3) .
S3 C25 C30 C29 177.3(14) .
C26 C25 C30 S4 -177.0(13) .
S3 C25 C30 S4 -1.5(19) .
C24 S4 C30 C29 -159.8(17) .
Co1 S4 C30 C29 95.5(16) 4_676
C24 S4 C30 C25 18.9(14) .
Co1 S4 C30 C25 -85.7(14) 4_676
C15 C10 C11 C12 -2(2) .
C9 C10 C11 C12 177.6(13) .
C22 C21 C20 C19 1(3) .
C21 C20 C19 C18 1(3) .
C23 C18 C19 C20 -2(3) .
S1 C18 C19 C20 -178.1(14) .
C14 C13 C12 C11 0(2) .
C16 C13 C12 C11 -174.6(14) .
C10 C11 C12 C13 1(2) .
C25 C30 C29 C28 3(3) .
S4 C30 C29 C28 -178.1(15) .
C30 C29 C28 C27 -11(3) .
C29 C28 C27 C26 16(3) .
C25 C26 C27 C28 -11(3) .
