#------------------------------------------------------------------------------
#$Date: 2021-01-07 06:48:12 +0200 (Thu, 07 Jan 2021) $
#$Revision: 260666 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/73/7127333.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_7127333
loop_
_publ_author_name
'Ruaysap, Makabodee'
'Kennedy, Stuart R.'
'Mayhan, Collin M.'
'Kelley, Steven P.'
'Kumari, Harshita'
'Deakyne, Carol A.'
'Atwood, Jerry L.'
_publ_section_title
;
 Novel keto-enol tautomerism in 1,3,5-trihydroxybenzene systems.
;
_journal_issue                   85
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              12985
_journal_page_last               12988
_journal_paper_doi               10.1039/d0cc03639k
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety
'C9.25 H19.5 Eu O17 S3, 0.35(C1 H4 O1), 0.65(O)'
_chemical_formula_sum            'C9.6 H21.12 Eu O18 S3'
_chemical_formula_weight         672.72
_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'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2020-05-18
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2020-05-18 deposited with the CCDC.	2020-08-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.154(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.9194(17)
_cell_length_b                   8.8509(17)
_cell_length_c                   25.242(5)
_cell_measurement_reflns_used    9814
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.59
_cell_measurement_theta_min      2.42
_cell_volume                     1992.7(7)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            22691
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.593
_diffrn_reflns_theta_min         1.613
_diffrn_source                   'Sealed Source Mo with TRIUMPH optics'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.554
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5671
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1051 before and 0.0477 after correction.
The Ratio of minimum to maximum transmission is 0.7606.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.242
_exptl_crystal_description       plate
_exptl_crystal_F_000             1335
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.915
_refine_diff_density_min         -1.620
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     333
_refine_ls_number_reflns         4612
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0293
_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)+(0.0301P)²+7.6453P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0737
_refine_ls_wR_factor_ref         0.0750
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4290
_reflns_number_total             4612
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc03639k2.cif
_cod_data_source_block           abs
_cod_depositor_comments
'Adding full bibliography for 7127333--7127334.cif.'
_cod_original_formula_sum        'C9.60 H21.12 Eu O18 S3'
_cod_database_code               7127333
_shelx_shelxl_version_number     2017/1
_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.
;
_shelx_estimated_absorpt_t_max   0.675
_shelx_estimated_absorpt_t_min   0.415
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, H6S of O6S, H2 of O2, H1 of O1
 At 1.5 times of:
  All C(H,H,H) groups, H3 of O3, All O(H,H,H,H,H,H,H,H,H,H) groups
2. Restrained distances
 O6S-C2S
 1.44 with sigma of 0.02
 O2W-H2WA = O2W-H2WB = O1W-H1WA = O1W-H1WB = O4W-H4WB = O4W-H4WA = O3W-H3WA =
 O3W-H3WB
 0.9 with sigma of 0.02
 O5S-H5W
 0.9 with sigma of 0.02
 O5W-H5WA
 0.9 with sigma of 0.02
3. Others
 Fixed Sof: O5W(0.75) C1S(0.25) H1SA(0.25) H1SB(0.25) H1SC(0.25) O5S(0.25)
 O6S(0.35) H6S(0.35) C2S(0.35) H2SA(0.35) H2SB(0.35) H2SC(0.35) O6WC(0.25)
 O6WB(0.25) O6WA(0.15) H5WA(0.75)
4.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B)
4.b Tetrahedral OH refined with riding coordinates:
 O1(H1), O2(H2)
4.c Idealised Me refined as rotating group:
 C1S(H1SA,H1SB,H1SC), C2S(H2SA,H2SB,H2SC)
4.d Idealised tetrahedral OH refined as rotating group:
 O3(H3), O6S(H6S)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.53145(2) 0.46370(2) 0.65931(2) 0.01280(7) Uani 1 1 d . . . . .
S1 S 0.63336(11) 0.87237(11) 0.64747(4) 0.01656(19) Uani 1 1 d . . . . .
O1 O 0.6615(4) 0.9664(4) 0.49595(15) 0.0410(9) Uani 1 1 d . . . . .
H1 H 0.628496 0.894682 0.512849 0.049 Uiso 1 1 calc R U . . .
C1 C 0.8273(4) 0.9736(4) 0.57115(15) 0.0164(8) Uani 1 1 d . . . . .
S2 S 0.64161(10) 1.35823(11) 0.46249(4) 0.01449(18) Uani 1 1 d . . . . .
O2 O 1.0324(4) 1.3372(4) 0.49705(14) 0.0365(8) Uani 1 1 d . . . . .
H2 H 1.103516 1.369671 0.514298 0.044 Uiso 1 1 calc R U . . .
C2 C 0.7741(4) 1.0315(4) 0.52325(15) 0.0156(7) Uani 1 1 d . . . . .
S3 S 1.12260(10) 1.36946(11) 0.64732(4) 0.01683(19) Uani 1 1 d . . . . .
O3 O 1.0111(9) 0.9852(8) 0.6391(3) 0.099(2) Uani 1 1 d . . . . .
H3 H 1.034271 1.053668 0.659474 0.148 Uiso 1 1 calc R U . . .
C3 C 0.8419(4) 1.1568(4) 0.49926(15) 0.0143(7) Uani 1 1 d . . . . .
O4 O 0.7106(4) 0.9705(4) 0.68529(12) 0.0267(7) Uani 1 1 d . . . . .
C4 C 0.9660(4) 1.2234(4) 0.52396(15) 0.0156(7) Uani 1 1 d . . . . .
O5 O 0.5954(3) 0.7270(3) 0.67186(11) 0.0205(6) Uani 1 1 d . . . . .
C5 C 1.0216(4) 1.1683(5) 0.57187(15) 0.0164(7) Uani 1 1 d . . . . .
O6 O 0.5036(3) 0.9461(3) 0.62411(13) 0.0253(7) Uani 1 1 d . . . . .
C6 C 0.9503(4) 1.0446(5) 0.59454(15) 0.0172(8) Uani 1 1 d . . . . .
O7 O 0.5247(3) 1.2828(3) 0.49271(11) 0.0206(6) Uani 1 1 d . . . . .
C7 C 0.7629(5) 0.8336(4) 0.59562(16) 0.0192(8) Uani 1 1 d . . . . .
H7A H 0.844034 0.772437 0.609618 0.023 Uiso 1 1 calc R U . . .
H7B H 0.712549 0.775278 0.568329 0.023 Uiso 1 1 calc R U . . .
O8 O 0.5843(3) 1.4123(3) 0.41137(12) 0.0229(6) Uani 1 1 d . . . . .
C8 C 0.7805(4) 1.2199(4) 0.44827(15) 0.0158(7) Uani 1 1 d . . . . .
H8A H 0.736778 1.139130 0.427324 0.019 Uiso 1 1 calc R U . . .
H8B H 0.860887 1.265186 0.427938 0.019 Uiso 1 1 calc R U . . .
O9 O 0.7157(3) 1.4785(3) 0.49185(12) 0.0203(6) Uani 1 1 d . . . . .
C9 C 1.1605(4) 1.2316(5) 0.59761(15) 0.0185(8) Uani 1 1 d . . . . .
H9A H 1.222883 1.277071 0.570515 0.022 Uiso 1 1 calc R U . . .
H9B H 1.216849 1.149386 0.613429 0.022 Uiso 1 1 calc R U . . .
O10 O 1.0458(3) 1.4949(3) 0.62156(12) 0.0242(6) Uani 1 1 d . . . . .
O11 O 1.2686(3) 1.4121(4) 0.66928(12) 0.0238(6) Uani 1 1 d . . . . .
O12 O 1.0293(3) 1.2993(4) 0.68829(11) 0.0241(6) Uani 1 1 d . . . . .
O4W O 0.7401(3) 0.4813(3) 0.59957(11) 0.0192(6) Uani 1 1 d D . . . .
O3W O 0.5136(3) 0.2545(3) 0.59931(11) 0.0206(6) Uani 1 1 d D . . . .
O5W O 0.5234(15) 0.2292(14) 0.7111(5) 0.033(2) Uani 0.75 1 d D . P A 2
O2W O 0.4588(4) 0.5389(4) 0.74720(13) 0.0315(8) Uani 1 1 d D . . . .
O1W O 0.7602(4) 0.4378(5) 0.70805(13) 0.0386(9) Uani 1 1 d D . . . .
C1S C 0.451(2) 0.183(3) 0.7578(8) 0.036(5) Uiso 0.25 1 d . . P A 1
H1SA H 0.528895 0.200749 0.783473 0.053 Uiso 0.25 1 calc R U P A 1
H1SB H 0.419750 0.079640 0.759570 0.053 Uiso 0.25 1 calc R U P A 1
H1SC H 0.367438 0.247956 0.765201 0.053 Uiso 0.25 1 calc R U P A 1
O5S O 0.510(4) 0.217(5) 0.7028(14) 0.022(7) Uiso 0.25 1 d D . P A 1
O6S O 0.3165(12) -0.0377(13) 0.7150(4) 0.036(2) Uiso 0.35 1 d D . P B 3
H6S H 0.295335 0.038879 0.698271 0.043 Uiso 0.35 1 calc R U P B 3
C2S C 0.221(2) -0.176(2) 0.6927(8) 0.056(5) Uiso 0.35 1 d D . P B 3
H2SA H 0.266307 -0.212884 0.660636 0.084 Uiso 0.35 1 calc R U P B 3
H2SB H 0.120652 -0.143638 0.685371 0.084 Uiso 0.35 1 calc R U P B 3
H2SC H 0.219452 -0.255726 0.718535 0.084 Uiso 0.35 1 calc R U P B 3
O6WC O 0.4539(17) 0.2357(17) 0.8092(6) 0.038(3) Uiso 0.25 1 d . . P C 2
O6WB O 0.2878(19) -0.115(2) 0.7105(7) 0.043(4) Uiso 0.25 1 d . . P D 1
O6WA O 0.240(3) -0.065(3) 0.6855(12) 0.049(7) Uiso 0.15 1 d . . P E 2
H4WA H 0.735(9) 0.470(8) 0.5643(9) 0.074 Uiso 1 1 d D U . . .
H4WB H 0.840(3) 0.486(9) 0.604(3) 0.074 Uiso 1 1 d D U . . .
H3WA H 0.517(8) 0.270(9) 0.5646(9) 0.074 Uiso 1 1 d D U . . .
H3WB H 0.505(8) 0.155(3) 0.604(3) 0.074 Uiso 1 1 d D U . . .
H5W H 0.595(7) 0.163(8) 0.700(3) 0.074 Uiso 1 1 d D U . . .
H2WA H 0.481(8) 0.620(5) 0.767(3) 0.074 Uiso 1 1 d D U . . .
H2WB H 0.385(6) 0.498(8) 0.767(3) 0.074 Uiso 1 1 d D U . . .
H1WA H 0.758(9) 0.447(9) 0.7429(9) 0.074 Uiso 1 1 d D U . . .
H1WB H 0.838(6) 0.386(8) 0.695(3) 0.074 Uiso 1 1 d D U . . .
H5WA H 0.450(9) 0.177(11) 0.729(4) 0.074 Uiso 0.75 1 d D U P F 2
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'
Eu Eu -0.1578 3.6682 '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
_geom_angle_publ_flag
O5 Eu1 O5W 138.8(3) . . ?
O5 Eu1 O5S 144.8(8) . . ?
O8 Eu1 O5 75.56(10) 3_676 . ?
O8 Eu1 O11 74.91(11) 3_676 1_445 ?
O8 Eu1 O4W 80.30(10) 3_676 . ?
O8 Eu1 O3W 81.48(11) 3_676 . ?
O8 Eu1 O5W 142.3(3) 3_676 . ?
O8 Eu1 O2W 117.06(12) 3_676 . ?
O8 Eu1 O1W 144.48(13) 3_676 . ?
O8 Eu1 O5S 136.7(8) 3_676 . ?
O11 Eu1 O5 113.51(11) 1_445 . ?
O11 Eu1 O4W 146.68(10) 1_445 . ?
O11 Eu1 O5W 75.7(3) 1_445 . ?
O11 Eu1 O2W 71.98(11) 1_445 . ?
O11 Eu1 O5S 73.0(8) 1_445 . ?
O4W Eu1 O5 80.62(10) . . ?
O4W Eu1 O5W 114.4(3) . . ?
O4W Eu1 O2W 140.46(11) . . ?
O4W Eu1 O5S 113.5(8) . . ?
O3W Eu1 O5 147.34(10) . . ?
O3W Eu1 O11 81.74(10) . 1_445 ?
O3W Eu1 O4W 72.79(10) . . ?
O3W Eu1 O5W 71.4(3) . . ?
O3W Eu1 O2W 141.12(11) . . ?
O3W Eu1 O5S 65.8(8) . . ?
O2W Eu1 O5 71.15(10) . . ?
O2W Eu1 O5W 74.6(3) . . ?
O2W Eu1 O5S 79.2(8) . . ?
O1W Eu1 O5 79.89(13) . . ?
O1W Eu1 O11 139.42(12) . 1_445 ?
O1W Eu1 O4W 70.61(11) . . ?
O1W Eu1 O3W 107.83(12) . . ?
O1W Eu1 O5W 70.8(3) . . ?
O1W Eu1 O2W 77.50(12) . . ?
O1W Eu1 O5S 75.5(8) . . ?
O4 S1 O5 110.86(17) . . ?
O4 S1 C7 106.8(2) . . ?
O5 S1 C7 106.89(18) . . ?
O6 S1 O4 111.83(19) . . ?
O6 S1 O5 112.34(18) . . ?
O6 S1 C7 107.80(19) . . ?
C2 O1 H1 109.5 . . ?
C2 C1 C7 122.0(4) . . ?
C6 C1 C2 117.8(4) . . ?
C6 C1 C7 120.0(4) . . ?
O7 S2 O8 111.23(18) . . ?
O7 S2 C8 106.84(18) . . ?
O8 S2 C8 106.75(18) . . ?
O9 S2 O7 113.19(18) . . ?
O9 S2 O8 111.49(18) . . ?
O9 S2 C8 106.91(18) . . ?
C4 O2 H2 109.5 . . ?
O1 C2 C1 122.6(4) . . ?
O1 C2 C3 116.1(4) . . ?
C1 C2 C3 121.3(4) . . ?
O10 S3 C9 107.29(19) . . ?
O10 S3 O11 112.89(19) . . ?
O10 S3 O12 111.74(18) . . ?
O11 S3 C9 105.83(18) . . ?
O11 S3 O12 110.37(18) . . ?
O12 S3 C9 108.40(19) . . ?
C6 O3 H3 109.5 . . ?
C2 C3 C8 120.4(3) . . ?
C4 C3 C2 118.8(3) . . ?
C4 C3 C8 120.7(3) . . ?
O2 C4 C3 115.9(3) . . ?
O2 C4 C5 122.8(4) . . ?
C5 C4 C3 121.2(3) . . ?
S1 O5 Eu1 147.63(17) . . ?
C4 C5 C9 122.3(4) . . ?
C6 C5 C4 118.1(4) . . ?
C6 C5 C9 119.5(4) . . ?
O3 C6 C1 119.3(5) . . ?
O3 C6 C5 117.7(5) . . ?
C5 C6 C1 122.8(4) . . ?
S1 C7 H7A 108.9 . . ?
S1 C7 H7B 108.9 . . ?
C1 C7 S1 113.2(3) . . ?
C1 C7 H7A 108.9 . . ?
C1 C7 H7B 108.9 . . ?
H7A C7 H7B 107.8 . . ?
S2 O8 Eu1 168.1(2) . 3_676 ?
S2 C8 H8A 109.8 . . ?
S2 C8 H8B 109.8 . . ?
C3 C8 S2 109.5(3) . . ?
C3 C8 H8A 109.8 . . ?
C3 C8 H8B 109.8 . . ?
H8A C8 H8B 108.2 . . ?
S3 C9 H9A 108.8 . . ?
S3 C9 H9B 108.8 . . ?
C5 C9 S3 113.6(3) . . ?
C5 C9 H9A 108.8 . . ?
C5 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
S3 O11 Eu1 151.28(18) . 1_665 ?
Eu1 O4W H4WA 125(5) . . ?
Eu1 O4W H4WB 134(5) . . ?
H4WA O4W H4WB 100(7) . . ?
Eu1 O3W H3WA 120(5) . . ?
Eu1 O3W H3WB 133(5) . . ?
H3WA O3W H3WB 107(7) . . ?
Eu1 O5W H5W 111(5) . . ?
Eu1 O5W H5WA 135(7) . . ?
H5W O5W H5WA 109(8) . . ?
Eu1 O2W H2WA 133(5) . . ?
Eu1 O2W H2WB 127(5) . . ?
H2WA O2W H2WB 99(6) . . ?
Eu1 O1W H1WA 119(5) . . ?
Eu1 O1W H1WB 122(5) . . ?
H1WA O1W H1WB 115(7) . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
O5S C1S H1SA 109.5 . . ?
O5S C1S H1SB 109.5 . . ?
O5S C1S H1SC 109.5 . . ?
Eu1 O5S H5W 112(6) . . ?
C1S O5S Eu1 128(2) . . ?
C1S O5S H5W 105(6) . . ?
C2S O6S H6S 109.5 . . ?
O6S C2S H2SA 109.5 . . ?
O6S C2S H2SB 109.5 . . ?
O6S C2S H2SC 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 O5 2.420(3) . ?
Eu1 O8 2.333(3) 3_676 ?
Eu1 O11 2.402(3) 1_445 ?
Eu1 O4W 2.404(3) . ?
Eu1 O3W 2.397(3) . ?
Eu1 O5W 2.454(13) . ?
Eu1 O2W 2.407(3) . ?
Eu1 O1W 2.391(3) . ?
Eu1 O5S 2.45(4) . ?
S1 O4 1.462(3) . ?
S1 O5 1.466(3) . ?
S1 O6 1.452(3) . ?
S1 C7 1.781(4) . ?
O1 H1 0.8200 . ?
O1 C2 1.346(5) . ?
C1 C2 1.395(5) . ?
C1 C6 1.394(6) . ?
C1 C7 1.500(5) . ?
S2 O7 1.456(3) . ?
S2 O8 1.467(3) . ?
S2 C8 1.779(4) . ?
S2 O9 1.455(3) . ?
O2 H2 0.8200 . ?
O2 C4 1.353(5) . ?
C2 C3 1.402(5) . ?
S3 C9 1.783(4) . ?
S3 O10 1.457(3) . ?
S3 O11 1.464(3) . ?
S3 O12 1.467(3) . ?
O3 H3 0.8200 . ?
O3 C6 1.354(8) . ?
C3 C4 1.399(5) . ?
C3 C8 1.504(5) . ?
C4 C5 1.394(5) . ?
C5 C6 1.390(6) . ?
C5 C9 1.506(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
O4W H4WA 0.90(2) . ?
O4W H4WB 0.90(2) . ?
O3W H3WA 0.89(2) . ?
O3W H3WB 0.89(2) . ?
O5W H5W 0.91(5) . ?
O5W H5WA 0.91(2) . ?
O2W H2WA 0.90(2) . ?
O2W H2WB 0.91(2) . ?
O1W H1WA 0.88(2) . ?
O1W H1WB 0.89(2) . ?
C1S H1SA 0.9600 . ?
C1S H1SB 0.9600 . ?
C1S H1SC 0.9600 . ?
C1S O5S 1.52(4) . ?
O5S H5W 0.89(2) . ?
O6S H6S 0.8200 . ?
O6S C2S 1.593(15) . ?
C2S H2SA 0.9600 . ?
C2S H2SB 0.9600 . ?
C2S H2SC 0.9600 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C2 C3 C4 -175.8(4) . . . . ?
O1 C2 C3 C8 5.1(5) . . . . ?
C1 C2 C3 C4 0.6(6) . . . . ?
C1 C2 C3 C8 -178.5(4) . . . . ?
O2 C4 C5 C6 -175.9(4) . . . . ?
O2 C4 C5 C9 0.1(6) . . . . ?
C2 C1 C6 O3 -175.6(5) . . . . ?
C2 C1 C6 C5 -0.6(6) . . . . ?
C2 C1 C7 S1 -100.2(4) . . . . ?
C2 C3 C4 O2 175.6(4) . . . . ?
C2 C3 C4 C5 -0.7(6) . . . . ?
C2 C3 C8 S2 89.1(4) . . . . ?
C3 C4 C5 C6 0.1(6) . . . . ?
C3 C4 C5 C9 176.2(4) . . . . ?
O4 S1 O5 Eu1 -159.1(3) . . . . ?
O4 S1 C7 C1 -54.1(3) . . . . ?
C4 C3 C8 S2 -90.0(4) . . . . ?
C4 C5 C6 C1 0.6(6) . . . . ?
C4 C5 C6 O3 175.5(5) . . . . ?
C4 C5 C9 S3 96.6(4) . . . . ?
O5 S1 C7 C1 -172.8(3) . . . . ?
O6 S1 O5 Eu1 74.9(4) . . . . ?
O6 S1 C7 C1 66.2(3) . . . . ?
C6 C1 C2 O1 176.3(4) . . . . ?
C6 C1 C2 C3 0.0(6) . . . . ?
C6 C1 C7 S1 84.0(4) . . . . ?
C6 C5 C9 S3 -87.4(4) . . . . ?
O7 S2 O8 Eu1 73.8(10) . . . 3_676 ?
O7 S2 C8 C3 -59.6(3) . . . . ?
C7 S1 O5 Eu1 -43.1(4) . . . . ?
C7 C1 C2 O1 0.3(6) . . . . ?
C7 C1 C2 C3 -175.9(4) . . . . ?
C7 C1 C6 O3 0.5(7) . . . . ?
C7 C1 C6 C5 175.4(4) . . . . ?
O8 S2 C8 C3 -178.7(3) . . . . ?
C8 S2 O8 Eu1 -170.0(9) . . . 3_676 ?
C8 C3 C4 O2 -5.3(5) . . . . ?
C8 C3 C4 C5 178.4(4) . . . . ?
O9 S2 O8 Eu1 -53.6(10) . . . 3_676 ?
O9 S2 C8 C3 61.8(3) . . . . ?
C9 S3 O11 Eu1 36.8(5) . . . 1_665 ?
C9 C5 C6 C1 -175.6(4) . . . . ?
C9 C5 C6 O3 -0.6(7) . . . . ?
O10 S3 C9 C5 -61.8(3) . . . . ?
O10 S3 O11 Eu1 -80.2(4) . . . 1_665 ?
O11 S3 C9 C5 177.4(3) . . . . ?
O12 S3 C9 C5 59.0(3) . . . . ?
O12 S3 O11 Eu1 153.9(4) . . . 1_665 ?
