#------------------------------------------------------------------------------
#$Date: 2025-01-18 04:36:03 +0200 (Sat, 18 Jan 2025) $
#$Revision: 297377 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/33/2023359.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_2023359
loop_
_publ_author_name
'Ruser, Niklas'
'Näther, Christian'
'Stock, Norbert'
_publ_section_title
;
 Syntheses and crystal structures of the cerium-based coordination
 polymers poly[(acetic
 acid)bis(μ-5-carboxythiophene-2-carboxylato)bis(μ-thiophene-2,5-dicarboxylato)dicerium(III)]
 and poly[(μ-acetato)aqua(μ4-thiophene-2,5-dicarboxylato)cerium(III)]
;
_journal_coeditor_code           NX2017
_journal_issue                   2
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989025000210
_journal_volume                  81
_journal_year                    2025
_chemical_formula_iupac          '[Ce2 (C6 H3 O4 S)2 (C6 H2 O S)2 (C2 H4 O2)]'
_chemical_formula_moiety         'C26 H14 Ce2 O18 S4'
_chemical_formula_sum            'C26 H14 Ce2 O18 S4'
_chemical_formula_weight         1022.85
_chemical_name_systematic
;Poly[(acetic
acid)bis(μ-5-carboxythiophene-2-carboxylato)bis(μ-thiophene-2,5-dicarboxylato)dicerium(III)]
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.91596(13)
_cell_length_b                   11.08917(9)
_cell_length_c                   17.25666(13)
_cell_measurement_reflns_used    25594
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      78.5720
_cell_measurement_theta_min      2.4700
_cell_volume                     3428.43(5)
_computing_cell_refinement
;
CrysAlisPro 1.171.42.100a (Rigaku OD, 2023)
;
_computing_data_collection
;
CrysAlisPro 1.171.42.100a (Rigaku OD, 2023)
;
_computing_data_reduction
;
CrysAlisPro 1.171.42.100a (Rigaku OD, 2023)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 1999) and XP in SHELXTL-PC (Sheldrick,
2008)
;
_computing_publication_material
;
Publcif (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2016/6 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014/4 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.15
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_av_unetI/netI     0.0147
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            29513
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.364
_diffrn_reflns_theta_min         4.690
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    23.229
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60045
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2023)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.982
_exptl_crystal_description       block
_exptl_crystal_F_000             1976
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.427
_refine_diff_density_min         -1.047
_refine_ls_abs_structure_details
;
 Refined as an inversion twin
;
_refine_ls_abs_structure_Flack   0.491(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     458
_refine_ls_number_reflns         7126
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0241
_refine_ls_R_factor_gt           0.0240
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0490P)²+4.6448P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0673
_refine_ls_wR_factor_ref         0.0673
_reflns_number_gt                7101
_reflns_number_total             7126
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            nx2017.cif
_cod_data_source_block           1
_cod_database_code               2023359
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce Ce1 0.46380(2) 0.80027(2) 0.28586(2) 0.01453(8) Uani d 1 . .
Ce Ce2 0.18976(2) -0.15909(3) 0.29904(2) 0.01616(8) Uani d 1 . .
O O1 0.5601(3) 0.9287(4) 0.3419(3) 0.0244(9) Uani d 1 . .
O O2 0.6600(3) 0.8289(4) 0.3874(3) 0.0262(10) Uani d 1 . .
O O3 0.7403(3) 1.0927(5) 0.6792(3) 0.0284(10) Uani d 1 . .
O O4 0.6311(3) 1.1855(5) 0.7001(3) 0.0324(11) Uani d 1 . .
S S1 0.68606(9) 0.97752(15) 0.52658(9) 0.0247(3) Uani d 1 . .
C C1 0.6206(3) 0.9991(6) 0.4542(4) 0.0213(12) Uani d 1 . .
C C2 0.5756(4) 1.0967(6) 0.4703(4) 0.0273(14) Uani d 1 . .
H H2 0.537576 1.124358 0.436258 0.033 Uiso calc 1 . .
C C3 0.5914(4) 1.1509(6) 0.5416(4) 0.0257(13) Uani d 1 . .
H H3 0.564755 1.218090 0.561729 0.031 Uiso calc 1 . .
C C4 0.6500(4) 1.0959(6) 0.5794(4) 0.0229(13) Uani d 1 . .
C C5 0.6152(4) 0.9125(6) 0.3899(4) 0.0231(12) Uani d 1 . .
C C6 0.6772(4) 1.1245(6) 0.6581(4) 0.0210(12) Uani d 1 . .
O O11 0.5337(2) 0.6800(4) 0.3645(3) 0.0192(9) Uani d 1 . .
O O12 0.6233(2) 0.5628(4) 0.4117(3) 0.0242(9) Uani d 1 . .
O O13 0.5094(2) 0.3635(4) 0.7003(3) 0.0215(9) Uani d 1 . .
O O14 0.4058(2) 0.4679(4) 0.7275(2) 0.0200(8) Uani d 1 . .
S S11 0.54976(8) 0.49323(13) 0.55758(8) 0.0202(3) Uani d 1 . .
C C11 0.5132(4) 0.5817(6) 0.4845(4) 0.0218(12) Uani d 1 . .
C C12 0.4420(4) 0.6152(7) 0.4994(4) 0.0299(14) Uani d 1 . .
H H12 0.412376 0.661448 0.464759 0.036 Uiso calc 1 . .
C C13 0.4165(4) 0.5740(7) 0.5722(4) 0.0301(15) Uani d 1 . .
H H13 0.368422 0.591469 0.592429 0.036 Uiso calc 1 . .
C C14 0.4687(3) 0.5061(6) 0.6106(4) 0.0198(12) Uani d 1 . .
C C15 0.5601(4) 0.6078(5) 0.4161(3) 0.0197(12) Uani d 1 . .
C C16 0.4612(3) 0.4414(6) 0.6848(4) 0.0172(12) Uani d 1 . .
O O21 0.3820(3) 0.6444(4) 0.3206(3) 0.0239(10) Uani d 1 . .
O O22 0.2682(3) 0.6609(4) 0.2674(3) 0.0276(11) Uani d 1 . .
O O23 0.2292(3) 0.0610(4) 0.3147(3) 0.0299(11) Uani d 1 . .
O O24 0.1564(4) 0.1784(5) 0.2421(4) 0.0438(15) Uani d 1 . .
H H24 0.130628 0.115383 0.238411 0.066 Uiso calc 1 . .
S S21 0.23213(9) 0.40527(14) 0.26857(10) 0.0277(3) Uani d 1 . .
C C21 0.3077(4) 0.4717(6) 0.3126(4) 0.0276(14) Uani d 1 . .
C C22 0.3471(5) 0.3929(7) 0.3566(6) 0.044(2) Uani d 1 . .
H H22 0.390305 0.414617 0.385313 0.053 Uiso calc 1 . .
C C23 0.3170(5) 0.2748(7) 0.3551(6) 0.044(2) Uani d 1 . .
H H23 0.337410 0.208507 0.382821 0.053 Uiso calc 1 . .
C C24 0.2546(4) 0.2677(6) 0.3087(4) 0.0303(14) Uani d 1 . .
C C25 0.3202(3) 0.6025(5) 0.2991(4) 0.0219(11) Uani d 1 . .
C C26 0.2124(4) 0.1592(5) 0.2890(5) 0.0287(14) Uani d 1 . .
O O31 0.2886(3) -0.1471(4) 0.3875(3) 0.0289(11) Uani d 1 . .
O O32 0.4117(3) -0.1330(4) 0.3991(3) 0.0252(9) Uani d 1 . .
O O33 0.3789(3) 0.2171(4) 0.7121(3) 0.0297(11) Uani d 1 . .
H H33 0.334(2) 0.193(9) 0.717(7) 0.044 Uiso d 1 . .
O O34 0.4761(3) 0.1068(5) 0.6798(3) 0.0279(10) Uani d 1 . .
S S31 0.41620(8) -0.01107(14) 0.54570(9) 0.0223(3) Uani d 1 . .
C C31 0.3376(3) -0.0379(6) 0.4919(3) 0.0182(11) Uani d 1 . .
C C32 0.2764(4) 0.0208(7) 0.5203(4) 0.0271(14) Uani d 1 . .
H H32 0.227951 0.015883 0.498103 0.032 Uiso calc 1 . .
C C33 0.2940(4) 0.0900(6) 0.5868(4) 0.0265(14) Uani d 1 . .
H H33A 0.258660 0.137317 0.614346 0.032 Uiso calc 1 . .
C C34 0.3674(4) 0.0811(6) 0.6069(3) 0.0209(12) Uani d 1 . .
C C35 0.3462(4) -0.1112(5) 0.4215(4) 0.0194(12) Uani d 1 . .
C C36 0.4093(4) 0.1370(6) 0.6702(4) 0.0247(13) Uani d 1 . .
O O41 0.4239(3) 1.0183(5) 0.2643(3) 0.0365(12) Uani d 1 . .
O O42 0.5238(4) 1.1350(6) 0.2716(5) 0.0552(18) Uani d 1 . .
H H42 0.535686 1.084306 0.305602 0.083 Uiso calc 1 . .
C C41 0.4562(5) 1.1099(7) 0.2450(5) 0.0397(19) Uani d 1 . .
C C42 0.4262(6) 1.2017(9) 0.1916(7) 0.056(3) Uani d 1 . .
H H42A 0.460229 1.211191 0.147552 0.084 Uiso calc 1 . .
H H42B 0.421445 1.278750 0.218924 0.084 Uiso calc 1 . .
H H42C 0.377096 1.176024 0.172853 0.084 Uiso calc 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Ce Ce -1.8482 9.6596 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
O1 Ce1 O41 . . 72.69(16) ?
O4 Ce1 O1 2_674 . 138.75(17) ?
O4 Ce1 O11 2_674 . 147.65(18) ?
O4 Ce1 O13 2_674 2_664 78.45(19) ?
O4 Ce1 O21 2_674 . 75.46(18) ?
O4 Ce1 O32 2_674 1_565 103.31(19) ?
O4 Ce1 O34 2_674 2_664 78.76(18) ?
O4 Ce1 O41 2_674 . 68.09(19) ?
O11 Ce1 O1 . . 73.52(16) ?
O11 Ce1 O13 . 2_664 79.19(16) ?
O11 Ce1 O21 . . 76.09(16) ?
O11 Ce1 O32 . 1_565 84.53(17) ?
O11 Ce1 O34 . 2_664 117.81(16) ?
O11 Ce1 O41 . . 142.83(17) ?
O13 Ce1 O1 2_664 . 123.16(16) ?
O13 Ce1 O41 2_664 . 133.41(17) ?
O21 Ce1 O1 . . 140.50(16) ?
O21 Ce1 O13 . 2_664 73.96(16) ?
O21 Ce1 O34 . 2_664 143.69(17) ?
O21 Ce1 O41 . . 124.15(16) ?
O32 Ce1 O1 1_565 . 76.14(16) ?
O32 Ce1 O13 1_565 2_664 148.81(17) ?
O32 Ce1 O21 1_565 . 76.40(16) ?
O32 Ce1 O34 1_565 2_664 134.98(18) ?
O32 Ce1 O41 1_565 . 72.77(18) ?
O34 Ce1 O1 2_664 . 74.31(16) ?
O34 Ce1 O13 2_664 2_664 76.18(17) ?
O34 Ce1 O41 2_664 . 66.45(18) ?
O2 Ce2 O3 3_455 2_664 146.16(16) ?
O2 Ce2 O12 3_455 3_455 75.25(16) ?
O2 Ce2 O14 3_455 4_544 125.11(15) ?
O2 Ce2 O22 3_455 1_545 69.48(17) ?
O2 Ce2 O23 3_455 . 136.00(16) ?
O3 Ce2 O14 2_664 4_544 76.98(15) ?
O3 Ce2 O23 2_664 . 70.81(17) ?
O12 Ce2 O3 3_455 2_664 137.97(16) ?
O12 Ce2 O14 3_455 4_544 79.70(15) ?
O12 Ce2 O23 3_455 . 69.15(16) ?
O14 Ce2 O23 4_544 . 73.03(14) ?
O22 Ce2 O3 1_545 2_664 77.01(16) ?
O22 Ce2 O12 1_545 3_455 140.61(16) ?
O22 Ce2 O14 1_545 4_544 135.69(15) ?
O22 Ce2 O23 1_545 . 129.04(15) ?
O31 Ce2 O2 . 3_455 78.76(18) ?
O31 Ce2 O3 . 2_664 98.17(17) ?
O31 Ce2 O12 . 3_455 80.23(17) ?
O31 Ce2 O14 . 4_544 142.75(15) ?
O31 Ce2 O22 . 1_545 76.28(16) ?
O31 Ce2 O23 . . 70.59(16) ?
O31 Ce2 O33 . 4_544 146.68(17) ?
O33 Ce2 O2 4_544 3_455 80.68(18) ?
O33 Ce2 O3 4_544 2_664 84.75(18) ?
O33 Ce2 O12 4_544 3_455 119.17(16) ?
O33 Ce2 O14 4_544 4_544 70.38(15) ?
O33 Ce2 O22 4_544 1_545 72.06(16) ?
O33 Ce2 O23 4_544 . 139.62(16) ?
C5 O1 Ce1 . . 135.2(4) ?
C5 O2 Ce2 . 3 137.4(5) ?
C6 O3 Ce2 . 2_665 127.5(4) ?
C6 O4 Ce1 . 2_675 152.4(5) ?
C4 S1 C1 . . 91.3(3) ?
C2 C1 S1 . . 111.1(5) ?
C2 C1 C5 . . 128.8(6) ?
C5 C1 S1 . . 119.9(5) ?
C1 C2 H2 . . 123.3 ?
C1 C2 C3 . . 113.4(6) ?
C3 C2 H2 . . 123.3 ?
C2 C3 H3 . . 123.8 ?
C4 C3 C2 . . 112.3(6) ?
C4 C3 H3 . . 123.8 ?
C3 C4 S1 . . 111.9(5) ?
C3 C4 C6 . . 126.2(6) ?
C6 C4 S1 . . 121.7(5) ?
O1 C5 C1 . . 116.1(6) ?
O2 C5 O1 . . 125.3(6) ?
O2 C5 C1 . . 118.5(6) ?
O3 C6 O4 . . 124.7(6) ?
O3 C6 C4 . . 120.6(6) ?
O4 C6 C4 . . 114.7(6) ?
C15 O11 Ce1 . . 168.0(4) ?
C15 O12 Ce2 . 3 107.9(4) ?
C16 O13 Ce1 . 2_665 142.8(4) ?
C16 O14 Ce2 . 4 132.9(4) ?
C14 S11 C11 . . 91.2(3) ?
C12 C11 S11 . . 112.0(5) ?
C12 C11 C15 . . 129.4(6) ?
C15 C11 S11 . . 118.6(5) ?
C11 C12 H12 . . 123.7 ?
C11 C12 C13 . . 112.6(6) ?
C13 C12 H12 . . 123.7 ?
C12 C13 H13 . . 123.6 ?
C14 C13 C12 . . 112.8(6) ?
C14 C13 H13 . . 123.6 ?
C13 C14 S11 . . 111.3(5) ?
C13 C14 C16 . . 128.7(5) ?
C16 C14 S11 . . 119.9(4) ?
O11 C15 C11 . . 117.7(6) ?
O12 C15 O11 . . 123.0(6) ?
O12 C15 C11 . . 119.3(5) ?
O13 C16 O14 . . 125.1(6) ?
O13 C16 C14 . . 117.4(5) ?
O14 C16 C14 . . 117.5(5) ?
C25 O21 Ce1 . . 138.4(4) ?
C25 O22 Ce2 . 1_565 136.9(4) ?
C26 O23 Ce2 . . 138.5(5) ?
C26 O24 H24 . . 109.5 ?
C21 S21 C24 . . 91.0(3) ?
C22 C21 S21 . . 112.4(5) ?
C22 C21 C25 . . 129.7(7) ?
C25 C21 S21 . . 117.9(5) ?
C21 C22 H22 . . 123.6 ?
C21 C22 C23 . . 112.8(7) ?
C23 C22 H22 . . 123.6 ?
C22 C23 H23 . . 124.1 ?
C24 C23 C22 . . 111.8(7) ?
C24 C23 H23 . . 124.1 ?
C23 C24 S21 . . 111.9(5) ?
C23 C24 C26 . . 127.0(7) ?
C26 C24 S21 . . 120.9(5) ?
O21 C25 O22 . . 126.2(5) ?
O21 C25 C21 . . 116.5(6) ?
O22 C25 C21 . . 117.3(5) ?
O23 C26 O24 . . 124.3(6) ?
O23 C26 C24 . . 121.6(7) ?
O24 C26 C24 . . 114.0(6) ?
C35 O31 Ce2 . . 161.2(5) ?
C35 O32 Ce1 . 1_545 134.8(4) ?
Ce2 O33 H33 4 . 68(7) ?
C36 O33 Ce2 . 4 170.6(5) ?
C36 O33 H33 . . 104(7) ?
C36 O34 Ce1 . 2_665 114.9(4) ?
C34 S31 C31 . . 91.0(3) ?
C32 C31 S31 . . 112.5(5) ?
C32 C31 C35 . . 130.1(6) ?
C35 C31 S31 . . 117.2(5) ?
C31 C32 H32 . . 124.1 ?
C31 C32 C33 . . 111.7(6) ?
C33 C32 H32 . . 124.1 ?
C32 C33 H33A . . 123.8 ?
C34 C33 C32 . . 112.5(6) ?
C34 C33 H33A . . 123.8 ?
C33 C34 S31 . . 112.3(5) ?
C33 C34 C36 . . 130.8(6) ?
C36 C34 S31 . . 116.9(5) ?
O31 C35 O32 . . 124.2(6) ?
O31 C35 C31 . . 118.5(6) ?
O32 C35 C31 . . 117.3(6) ?
O33 C36 C34 . . 120.2(6) ?
O34 C36 O33 . . 121.4(6) ?
O34 C36 C34 . . 118.3(6) ?
C41 O41 Ce1 . . 134.3(5) ?
C41 O42 H42 . . 109.5 ?
O41 C41 O42 . . 121.1(8) ?
O41 C41 C42 . . 125.0(8) ?
O42 C41 C42 . . 113.8(8) ?
C41 C42 H42A . . 109.5 ?
C41 C42 H42B . . 109.5 ?
C41 C42 H42C . . 109.5 ?
H42A C42 H42B . . 109.5 ?
H42A C42 H42C . . 109.5 ?
H42B C42 H42C . . 109.5 ?
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
Ce1 O1 . 2.437(5) y
Ce1 O4 2_674 2.259(5) y
Ce1 O11 . 2.278(4) y
Ce1 O13 2_664 2.389(4) y
Ce1 O21 . 2.344(5) y
Ce1 O32 1_565 2.288(4) y
Ce1 O34 2_664 2.360(5) y
Ce1 O41 . 2.549(5) y
Ce2 O2 3_455 2.481(5) y
Ce2 O3 2_664 2.527(5) y
Ce2 O12 3_455 2.518(4) y
Ce2 O14 4_544 2.538(4) y
Ce2 O22 1_545 2.502(5) y
Ce2 O23 . 2.555(4) y
Ce2 O31 . 2.342(5) y
Ce2 O33 4_544 2.376(5) y
O1 C5 . 1.301(8) ?
O2 C5 . 1.226(8) ?
O3 C6 . 1.240(8) ?
O4 C6 . 1.290(8) ?
S1 C1 . 1.730(6) ?
S1 C4 . 1.724(6) ?
C1 C2 . 1.377(9) ?
C1 C5 . 1.470(8) ?
C2 H2 . 0.9500 ?
C2 C3 . 1.400(9) ?
C3 H3 . 0.9500 ?
C3 C4 . 1.378(10) ?
C4 C6 . 1.478(9) ?
O11 C15 . 1.287(8) ?
O12 C15 . 1.239(8) ?
O13 C16 . 1.249(7) ?
O14 C16 . 1.270(7) ?
S11 C11 . 1.727(6) ?
S11 C14 . 1.722(6) ?
C11 C12 . 1.354(10) ?
C11 C15 . 1.478(8) ?
C12 H12 . 0.9500 ?
C12 C13 . 1.412(9) ?
C13 H13 . 0.9500 ?
C13 C14 . 1.371(9) ?
C14 C16 . 1.474(8) ?
O21 C25 . 1.257(7) ?
O22 C25 . 1.259(8) ?
O23 C26 . 1.214(8) ?
O24 H24 . 0.8400 ?
O24 C26 . 1.306(9) ?
S21 C21 . 1.718(7) ?
S21 C24 . 1.723(7) ?
C21 C22 . 1.356(11) ?
C21 C25 . 1.486(8) ?
C22 H22 . 0.9500 ?
C22 C23 . 1.416(10) ?
C23 H23 . 0.9500 ?
C23 C24 . 1.378(11) ?
C24 C26 . 1.462(9) ?
O31 C35 . 1.252(8) ?
O32 C35 . 1.260(8) ?
O33 H33 . 0.85(3) ?
O33 C36 . 1.268(8) ?
O34 C36 . 1.255(9) ?
S31 C31 . 1.713(6) ?
S31 C34 . 1.710(6) ?
C31 C32 . 1.366(9) ?
C31 C35 . 1.469(8) ?
C32 H32 . 0.9500 ?
C32 C33 . 1.417(9) ?
C33 H33A . 0.9500 ?
C33 C34 . 1.363(10) ?
C34 C36 . 1.463(8) ?
O41 C41 . 1.215(10) ?
O42 H42 . 0.8400 ?
O42 C41 . 1.324(10) ?
C41 C42 . 1.475(12) ?
C42 H42A . 0.9800 ?
C42 H42B . 0.9800 ?
C42 H42C . 0.9800 ?
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
C12 H12 O21 . 0.95 2.55 3.283(8) 133.9
C12 H12 O32 1_565 0.95 2.55 3.329(9) 140.0
O24 H24 O14 4_544 0.84 1.77 2.599(7) 168.3
O33 H33 O22 4_545 0.85(3) 2.06(5) 2.871(7) 159(11)
C32 H32 O12 3_455 0.95 2.55 3.449(8) 158.0
O42 H42 O1 . 0.84 1.89 2.671(8) 154.6
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.509(4)
2 0.491(4)
