#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:00:38 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180022 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/16/7031604.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_7031604
loop_
_publ_author_name
'Shi, Zhi-Qiang'
'Guo, Zi-Jian'
'Zheng, He-Gen'
_publ_section_title
;
 Syntheses, crystal structures, and optical properties of five metal
 complexes constructed from a V-shaped thiophene-containing ligand and
 different dicarboxylate ligands.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13250
_journal_page_last               13258
_journal_paper_doi               10.1039/c4dt01400f
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C26 H16 Co N4 O4 S'
_chemical_formula_sum            'C26 H16 Co N4 O4 S'
_chemical_formula_weight         539.42
_chemical_name_systematic
; 
 ? 
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.5160(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.8708(4)
_cell_length_b                   17.1947(10)
_cell_length_c                   19.5093(11)
_cell_measurement_reflns_used    4103
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.72
_cell_measurement_theta_min      2.37
_cell_volume                     2290.0(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0264
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12784
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    0.884
_exptl_absorpt_correction_T_max  0.8715
_exptl_absorpt_correction_T_min  0.8093
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1100
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.291
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4046
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0306
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0600P)²+0.0305P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0910
_refine_ls_wR_factor_ref         0.0955
_reflns_number_gt                3440
_reflns_number_total             4046
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt01400f2.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7031601--7031605.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7031604
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
C1 C 1.1448(4) 0.33557(14) 0.26510(13) 0.0405(6) Uani 1 1 d .
C2 C 1.2866(3) 0.26987(13) 0.28213(11) 0.0338(5) Uani 1 1 d .
C3 C 1.2473(3) 0.20803(14) 0.32400(12) 0.0381(5) Uani 1 1 d .
H3 H 1.1295 0.2064 0.3432 0.046 Uiso 1 1 calc R
C4 C 1.3822(3) 0.14878(13) 0.33731(11) 0.0374(5) Uani 1 1 d .
H4 H 1.3562 0.1085 0.3667 0.045 Uiso 1 1 calc R
C5 C 1.5566(3) 0.14860(12) 0.30728(11) 0.0322(5) Uani 1 1 d .
C6 C 1.5949(4) 0.21022(15) 0.26522(14) 0.0480(6) Uani 1 1 d .
H6 H 1.7105 0.2111 0.2446 0.058 Uiso 1 1 calc R
C7 C 1.4626(3) 0.27016(15) 0.25378(15) 0.0515(7) Uani 1 1 d .
H7 H 1.4920 0.3119 0.2264 0.062 Uiso 1 1 calc R
C8 C 1.6968(3) 0.08173(13) 0.31657(12) 0.0356(5) Uani 1 1 d .
C9 C 0.7982(3) 0.57603(13) 0.31739(11) 0.0373(5) Uani 1 1 d .
H9 H 0.8604 0.6221 0.3076 0.045 Uiso 1 1 calc R
C10 C 0.6549(3) 0.56948(13) 0.35917(11) 0.0383(5) Uani 1 1 d .
H10 H 0.6011 0.6095 0.3830 0.046 Uiso 1 1 calc R
C11 C 0.7183(3) 0.45457(14) 0.31818(11) 0.0336(5) Uani 1 1 d .
H11 H 0.7135 0.4014 0.3095 0.040 Uiso 1 1 calc R
C12 C 0.4574(3) 0.45695(13) 0.39599(11) 0.0317(5) Uani 1 1 d .
C13 C 0.2801(3) 0.49656(14) 0.39881(12) 0.0366(5) Uani 1 1 d .
H13 H 0.2609 0.5452 0.3782 0.044 Uiso 1 1 calc R
C14 C 0.1351(3) 0.46340(14) 0.43199(12) 0.0361(5) Uani 1 1 d .
H14 H 0.0172 0.4894 0.4343 0.043 Uiso 1 1 calc R
C15 C 0.1663(3) 0.39084(13) 0.46207(10) 0.0317(5) Uani 1 1 d .
C16 C 0.3440(3) 0.35106(13) 0.46022(10) 0.0304(5) Uani 1 1 d .
C17 C 0.4902(3) 0.38503(13) 0.42631(11) 0.0323(5) Uani 1 1 d .
H17 H 0.6087 0.3595 0.4241 0.039 Uiso 1 1 calc R
C18 C 0.3470(3) 0.27751(13) 0.49708(10) 0.0300(5) Uani 1 1 d .
C19 C 0.1710(3) 0.26408(14) 0.52518(11) 0.0353(5) Uani 1 1 d .
C20 C 0.1441(3) 0.19887(15) 0.56493(13) 0.0448(6) Uani 1 1 d .
H20 H 0.0268 0.1911 0.5835 0.054 Uiso 1 1 calc R
C21 C 0.2949(3) 0.14586(14) 0.57634(13) 0.0431(6) Uani 1 1 d .
H21 H 0.2793 0.1013 0.6022 0.052 Uiso 1 1 calc R
C22 C 0.4694(3) 0.15912(13) 0.54921(11) 0.0328(5) Uani 1 1 d .
C23 C 0.4985(3) 0.22333(13) 0.50933(10) 0.0330(5) Uani 1 1 d .
H23 H 0.6164 0.2304 0.4910 0.040 Uiso 1 1 calc R
C24 C 0.7191(3) 0.05596(15) 0.52574(12) 0.0416(6) Uani 1 1 d .
H24 H 0.6905 0.0496 0.4783 0.050 Uiso 1 1 calc R
C25 C 0.8569(4) 0.01839(14) 0.56739(12) 0.0400(6) Uani 1 1 d .
H25 H 0.9410 -0.0191 0.5530 0.048 Uiso 1 1 calc R
C26 C 0.7160(4) 0.09532(15) 0.63169(12) 0.0452(6) Uani 1 1 d .
H26 H 0.6814 0.1219 0.6700 0.054 Uiso 1 1 calc R
Co1 Co 1.03087(4) 0.480819(17) 0.222155(14) 0.02857(12) Uani 1 1 d .
N1 N 0.8377(3) 0.50372(11) 0.29155(9) 0.0314(4) Uani 1 1 d .
N2 N 0.6044(3) 0.49197(11) 0.35962(9) 0.0318(4) Uani 1 1 d .
N3 N 0.6286(3) 0.10576(11) 0.56744(9) 0.0329(4) Uani 1 1 d .
N4 N 0.8562(3) 0.04309(11) 0.63422(9) 0.0337(4) Uani 1 1 d .
O1 O 1.2204(2) 0.39871(10) 0.24660(9) 0.0473(4) Uani 1 1 d .
O2 O 0.9687(3) 0.32645(12) 0.26783(11) 0.0667(6) Uani 1 1 d .
O3 O 1.8255(2) 0.07869(9) 0.27394(9) 0.0440(4) Uani 1 1 d .
O4 O 1.6827(3) 0.03257(10) 0.36190(9) 0.0533(5) Uani 1 1 d .
S1 S 0.00087(8) 0.33895(4) 0.50641(3) 0.04083(17) 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 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'
N N 0.0061 0.0033 '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'
Co Co 0.3494 0.9721 '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
O2 C1 O1 123.9(2) . .
O2 C1 C2 120.8(2) . .
O1 C1 C2 115.3(2) . .
C3 C2 C7 118.4(2) . .
C3 C2 C1 122.8(2) . .
C7 C2 C1 118.8(2) . .
C4 C3 C2 120.3(2) . .
C4 C3 H3 119.8 . .
C2 C3 H3 119.8 . .
C3 C4 C5 120.9(2) . .
C3 C4 H4 119.6 . .
C5 C4 H4 119.6 . .
C6 C5 C4 118.6(2) . .
C6 C5 C8 119.8(2) . .
C4 C5 C8 121.6(2) . .
C7 C6 C5 120.2(2) . .
C7 C6 H6 119.9 . .
C5 C6 H6 119.9 . .
C6 C7 C2 121.5(2) . .
C6 C7 H7 119.2 . .
C2 C7 H7 119.2 . .
O4 C8 O3 123.5(2) . .
O4 C8 C5 120.7(2) . .
O3 C8 C5 115.8(2) . .
C10 C9 N1 109.4(2) . .
C10 C9 H9 125.3 . .
N1 C9 H9 125.3 . .
C9 C10 N2 106.6(2) . .
C9 C10 H10 126.7 . .
N2 C10 H10 126.7 . .
N1 C11 N2 111.0(2) . .
N1 C11 H11 124.5 . .
N2 C11 H11 124.5 . .
C17 C12 C13 121.3(2) . .
C17 C12 N2 119.97(19) . .
C13 C12 N2 118.7(2) . .
C14 C13 C12 119.8(2) . .
C14 C13 H13 120.1 . .
C12 C13 H13 120.1 . .
C13 C14 C15 119.2(2) . .
C13 C14 H14 120.4 . .
C15 C14 H14 120.4 . .
C14 C15 C16 121.4(2) . .
C14 C15 S1 126.22(17) . .
C16 C15 S1 112.34(16) . .
C17 C16 C15 119.0(2) . .
C17 C16 C18 128.99(19) . .
C15 C16 C18 112.02(18) . .
C12 C17 C16 119.2(2) . .
C12 C17 H17 120.4 . .
C16 C17 H17 120.4 . .
C23 C18 C19 118.82(19) . .
C23 C18 C16 129.29(19) . .
C19 C18 C16 111.84(19) . .
C20 C19 C18 121.8(2) . .
C20 C19 S1 125.69(17) . .
C18 C19 S1 112.47(16) . .
C21 C20 C19 118.6(2) . .
C21 C20 H20 120.7 . .
C19 C20 H20 120.7 . .
C20 C21 C22 119.8(2) . .
C20 C21 H21 120.1 . .
C22 C21 H21 120.1 . .
C23 C22 C21 122.4(2) . .
C23 C22 N3 119.62(19) . .
C21 C22 N3 117.86(19) . .
C22 C23 C18 118.51(19) . .
C22 C23 H23 120.7 . .
C18 C23 H23 120.7 . .
C25 C24 N3 106.1(2) . .
C25 C24 H24 127.0 . .
N3 C24 H24 127.0 . .
C24 C25 N4 110.4(2) . .
C24 C25 H25 124.8 . .
N4 C25 H25 124.8 . .
N4 C26 N3 112.1(2) . .
N4 C26 H26 124.0 . .
N3 C26 H26 124.0 . .
O1 Co1 O3 107.20(7) . 2_855
O1 Co1 N4 112.18(8) . 4_565
O3 Co1 N4 117.27(7) 2_855 4_565
O1 Co1 N1 116.49(7) . .
O3 Co1 N1 99.92(7) 2_855 .
N4 Co1 N1 103.55(7) 4_565 .
C11 N1 C9 105.99(18) . .
C11 N1 Co1 128.03(16) . .
C9 N1 Co1 125.89(15) . .
C11 N2 C10 107.07(18) . .
C11 N2 C12 125.9(2) . .
C10 N2 C12 127.06(19) . .
C26 N3 C24 106.57(19) . .
C26 N3 C22 124.29(18) . .
C24 N3 C22 129.14(19) . .
C26 N4 C25 104.94(19) . .
C26 N4 Co1 122.21(15) . 4_566
C25 N4 Co1 132.68(15) . 4_566
C1 O1 Co1 113.90(15) . .
C8 O3 Co1 113.18(14) . 2_845
C15 S1 C19 91.30(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.227(3) .
C1 O1 1.273(3) .
C1 C2 1.504(3) .
C2 C3 1.386(3) .
C2 C7 1.386(3) .
C3 C4 1.382(3) .
C3 H3 0.9300 .
C4 C5 1.392(3) .
C4 H4 0.9300 .
C5 C6 1.384(3) .
C5 C8 1.498(3) .
C6 C7 1.375(3) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 O4 1.235(3) .
C8 O3 1.282(3) .
C9 C10 1.352(3) .
C9 N1 1.380(3) .
C9 H9 0.9300 .
C10 N2 1.377(3) .
C10 H10 0.9300 .
C11 N1 1.324(3) .
C11 N2 1.350(3) .
C11 H11 0.9300 .
C12 C17 1.378(3) .
C12 C13 1.402(3) .
C12 N2 1.432(3) .
C13 C14 1.373(3) .
C13 H13 0.9300 .
C14 C15 1.385(3) .
C14 H14 0.9300 .
C15 C16 1.403(3) .
C15 S1 1.749(2) .
C16 C17 1.393(3) .
C16 C18 1.454(3) .
C17 H17 0.9300 .
C18 C23 1.397(3) .
C18 C19 1.403(3) .
C19 C20 1.387(3) .
C19 S1 1.749(2) .
C20 C21 1.379(3) .
C20 H20 0.9300 .
C21 C22 1.383(3) .
C21 H21 0.9300 .
C22 C23 1.378(3) .
C22 N3 1.441(3) .
C23 H23 0.9300 .
C24 C25 1.341(3) .
C24 N3 1.377(3) .
C24 H24 0.9300 .
C25 N4 1.372(3) .
C25 H25 0.9300 .
C26 N4 1.314(3) .
C26 N3 1.339(3) .
C26 H26 0.9300 .
Co1 O1 1.9432(16) .
Co1 O3 1.9479(16) 2_855
Co1 N4 2.0212(18) 4_565
Co1 N1 2.0390(18) .
N4 Co1 2.0212(18) 4_566
O3 Co1 1.9478(16) 2_845
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C24 H24 O4 0.93 2.28 3.203(3) 169.2 1_455
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
_geom_torsion_site_symmetry_4
O2 C1 C2 C3 -24.0(4) . .
O1 C1 C2 C3 157.6(2) . .
O2 C1 C2 C7 154.7(3) . .
O1 C1 C2 C7 -23.7(3) . .
C7 C2 C3 C4 0.6(3) . .
C1 C2 C3 C4 179.3(2) . .
C2 C3 C4 C5 -2.2(3) . .
C3 C4 C5 C6 1.8(3) . .
C3 C4 C5 C8 -175.0(2) . .
C4 C5 C6 C7 0.1(4) . .
C8 C5 C6 C7 177.0(2) . .
C5 C6 C7 C2 -1.7(4) . .
C3 C2 C7 C6 1.4(4) . .
C1 C2 C7 C6 -177.4(2) . .
C6 C5 C8 O4 168.3(2) . .
C4 C5 C8 O4 -14.9(3) . .
C6 C5 C8 O3 -13.3(3) . .
C4 C5 C8 O3 163.5(2) . .
N1 C9 C10 N2 0.1(3) . .
C17 C12 C13 C14 -0.3(3) . .
N2 C12 C13 C14 178.5(2) . .
C12 C13 C14 C15 -0.2(3) . .
C13 C14 C15 C16 1.0(3) . .
C13 C14 C15 S1 -179.94(18) . .
C14 C15 C16 C17 -1.1(3) . .
S1 C15 C16 C17 179.69(17) . .
C14 C15 C16 C18 177.9(2) . .
S1 C15 C16 C18 -1.3(2) . .
C13 C12 C17 C16 0.2(3) . .
N2 C12 C17 C16 -178.6(2) . .
C15 C16 C17 C12 0.5(3) . .
C18 C16 C17 C12 -178.3(2) . .
C17 C16 C18 C23 1.8(4) . .
C15 C16 C18 C23 -177.0(2) . .
C17 C16 C18 C19 179.2(2) . .
C15 C16 C18 C19 0.3(3) . .
C23 C18 C19 C20 0.3(3) . .
C16 C18 C19 C20 -177.3(2) . .
C23 C18 C19 S1 178.48(16) . .
C16 C18 C19 S1 0.8(2) . .
C18 C19 C20 C21 -0.5(4) . .
S1 C19 C20 C21 -178.43(19) . .
C19 C20 C21 C22 1.0(4) . .
C20 C21 C22 C23 -1.4(4) . .
C20 C21 C22 N3 174.7(2) . .
C21 C22 C23 C18 1.2(3) . .
N3 C22 C23 C18 -174.83(19) . .
C19 C18 C23 C22 -0.6(3) . .
C16 C18 C23 C22 176.6(2) . .
N3 C24 C25 N4 -0.1(3) . .
N2 C11 N1 C9 0.1(3) . .
N2 C11 N1 Co1 -176.64(13) . .
C10 C9 N1 C11 -0.2(3) . .
C10 C9 N1 Co1 176.68(15) . .
O1 Co1 N1 C11 -54.7(2) . .
O3 Co1 N1 C11 -169.74(18) 2_855 .
N4 Co1 N1 C11 68.89(19) 4_565 .
O1 Co1 N1 C9 129.12(18) . .
O3 Co1 N1 C9 14.12(19) 2_855 .
N4 Co1 N1 C9 -107.25(18) 4_565 .
N1 C11 N2 C10 0.0(3) . .
N1 C11 N2 C12 179.13(18) . .
C9 C10 N2 C11 -0.1(2) . .
C9 C10 N2 C12 -179.2(2) . .
C17 C12 N2 C11 39.6(3) . .
C13 C12 N2 C11 -139.3(2) . .
C17 C12 N2 C10 -141.4(2) . .
C13 C12 N2 C10 39.7(3) . .
N4 C26 N3 C24 0.4(3) . .
N4 C26 N3 C22 179.7(2) . .
C25 C24 N3 C26 -0.2(3) . .
C25 C24 N3 C22 -179.4(2) . .
C23 C22 N3 C26 112.9(3) . .
C21 C22 N3 C26 -63.3(3) . .
C23 C22 N3 C24 -68.1(3) . .
C21 C22 N3 C24 115.7(3) . .
N3 C26 N4 C25 -0.5(3) . .
N3 C26 N4 Co1 175.33(15) . 4_566
C24 C25 N4 C26 0.3(3) . .
C24 C25 N4 Co1 -174.85(18) . 4_566
O2 C1 O1 Co1 -0.3(3) . .
C2 C1 O1 Co1 178.05(15) . .
O3 Co1 O1 C1 161.23(16) 2_855 .
N4 Co1 O1 C1 -68.67(18) 4_565 .
N1 Co1 O1 C1 50.40(18) . .
O4 C8 O3 Co1 9.3(3) . 2_845
C5 C8 O3 Co1 -169.06(14) . 2_845
C14 C15 S1 C19 -177.6(2) . .
C16 C15 S1 C19 1.53(17) . .
C20 C19 S1 C15 176.7(2) . .
C18 C19 S1 C15 -1.33(18) . .
