#------------------------------------------------------------------------------
#$Date: 2022-11-07 07:44:25 +0200 (Mon, 07 Nov 2022) $
#$Revision: 279024 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/18/7061887.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_7061887
loop_
_publ_author_name
'Vithana, Vidushi P.'
'Guo, Zhifang'
'Deacon, Glen B.'
'Somers, Anthony E.'
'Junk, Peter C.'
_publ_section_title
;
 Synthesis, structure, and corrosion inhibiting properties of REIII
 3-thiophenecarboxylate complexes
;
_journal_issue                   40
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              19104
_journal_page_last               19111
_journal_paper_doi               10.1039/D2NJ03556A
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C15 H15 Gd O9 S3'
_chemical_formula_sum            'C15 H15 Gd O9 S3'
_chemical_formula_weight         592.70
_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'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2022-03-15
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-07-05 deposited with the CCDC.	2022-09-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.07(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.960(3)
_cell_length_b                   12.000(2)
_cell_length_c                   10.600(2)
_cell_measurement_reflns_used    3298
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     1867.5(6)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            39196
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.387
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_exptl_absorpt_coefficient_mu    3.935
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.108
_exptl_crystal_description       block
_exptl_crystal_F_000             1156
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.230
_refine_diff_density_min         -1.344
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         3298
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0312
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0635P)²+3.1163P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0876
_refine_ls_wR_factor_ref         0.0896
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3088
_reflns_number_total             3298
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj03556a2.cif
_cod_data_source_block           vv1gd
_cod_depositor_comments
'Adding full bibliography for 7061882--7061892.cif.'
_cod_original_cell_volume        1867.5(7)
_cod_database_code               7061887
_shelx_shelxl_version_number     2018/3
_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   0.858
_shelx_estimated_absorpt_t_min   0.694
_olex2_refinement_description
;
1. Shared sites
{H3A, H3B}
{H8BB, H8AA}
2. Others
 Fixed Uiso: H8A(0.054) H8B(0.054) H9A(0.049) H9B(0.049) H7A(0.051) H7B(0.051)
 H3B(0.045) H3A(0.045) H13A(0.045) H13(0.045) H8BB(0.044) H8AA(0.044)
 H10(0.047) H10A(0.047) H15(0.046) H15A(0.046) H5A(0.046) H5B(0.046)
 H9AA(0.051) H9(0.051) H14(0.05) H14A(0.05) H4(0.049) H4A(0.049)
 Fixed X: H8A(0.41556) H8B(0.441958) H9A(0.443168) H9B(0.489419) H7A(0.585745)
 H7B(0.58813) H3B(0.729856) H3A(0.731022) H13A(0.750919) H13(0.747172)
 H8BB(0.242707) H8AA(0.243173) H10(0.246017) H10A(0.246281) H15(0.771769)
 H15A(0.769824) H5A(0.877226) H5B(0.875963) H9AA(0.090622) H9(0.08485)
 H14(0.910344) H14A(0.927972) H4(0.884661) H4A(0.996517)
 Fixed Y: H8A(0.452308) H8B(0.404448) H9A(0.598714) H9B(0.696904)
 H7A(0.435573) H7B(0.38963) H3B(0.421834) H3A(0.419164) H13A(0.649903)
 H13(0.648695) H8BB(0.829778) H8AA(0.830564) H10(0.573718) H10A(0.57057)
 H15(0.675764) H15A(0.667738) H5A(0.610103) H5B(0.608293) H9AA(0.633009)
 H9(0.822508) H14(0.629111) H14A(0.674063) H4(0.39671) H4A(0.549801)
 Fixed Z: H8A(0.36587) H8B(0.264378) H9A(0.478734) H9B(0.502405) H7A(0.095589)
 H7B(0.211836) H3B(0.670456) H3A(0.670938) H13A(-0.184365) H13(-0.182774)
 H8BB(0.174157) H8AA(0.173048) H10(-0.07832) H10A(-0.072864) H15(0.206419)
 H15A(0.205712) H5A(0.464468) H5B(0.462198) H9AA(-0.138348) H9(0.07104) H14(-
 0.116301) H14A(0.186712) H4(0.792357) H4A(0.637016)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_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
Gd1 Gd 0.53883(2) 0.61874(2) 0.26743(2) 0.02805(11) Uani 1 1 d . . . . .
S1 S 0.94797(16) 0.5127(2) 0.6499(2) 0.0407(5) Uani 0.848(6) 1 d D . P A 1
S3 S 0.89949(12) 0.64479(16) 0.1079(2) 0.0406(5) Uani 0.869(6) 1 d D . P B 1
S2 S 0.11157(19) 0.6692(3) -0.0649(3) 0.0412(7) Uani 0.699(5) 1 d D . P C 1
O6 O 0.5897(2) 0.7093(2) -0.1223(3) 0.0311(6) Uani 1 1 d . . . . .
O8 O 0.4400(2) 0.4668(3) 0.3017(3) 0.0357(7) Uani 1 1 d G . . . .
H8A H 0.415560 0.452308 0.365870 0.054 Uiso 1 1 d G U . . .
H8B H 0.441958 0.404448 0.264378 0.054 Uiso 1 1 d G U . . .
O1 O 0.7054(2) 0.6038(3) 0.3459(3) 0.0355(7) Uani 1 1 d . . . . .
O4 O 0.4118(2) 0.5967(3) 0.0758(3) 0.0332(6) Uani 1 1 d . . . . .
O3 O 0.4141(2) 0.7494(2) 0.1918(3) 0.0335(6) Uani 1 1 d . . . . .
O9 O 0.4550(2) 0.6599(3) 0.4414(3) 0.0327(6) Uani 1 1 d . . . . .
H9A H 0.443168 0.598714 0.478734 0.049 Uiso 1 1 d R U . . .
H9B H 0.489419 0.696904 0.502405 0.049 Uiso 1 1 d R U . . .
S2A S 0.1108(8) 0.7745(11) 0.0349(11) 0.0412(7) Uani 0.301(5) 1 d D . P C 2
O7 O 0.5884(2) 0.4521(3) 0.1741(3) 0.0340(6) Uani 1 1 d G . . . .
H7A H 0.585745 0.435573 0.095589 0.051 Uiso 1 1 d G U . . .
H7B H 0.588130 0.389630 0.211836 0.051 Uiso 1 1 d G U . . .
O5 O 0.5952(2) 0.6979(2) 0.0885(3) 0.0324(6) Uani 1 1 d . . . . .
O2 O 0.6193(2) 0.5269(2) 0.4684(3) 0.0332(6) Uani 1 1 d . . . . .
S3A S 0.8892(10) 0.6341(17) -0.0314(19) 0.0406(5) Uani 0.131(6) 1 d D . P B 2
C1 C 0.6982(3) 0.5529(4) 0.4469(4) 0.0333(9) Uani 1 1 d . . . . .
C2 C 0.7809(3) 0.5233(4) 0.5413(4) 0.0357(10) Uani 1 1 d . . . . .
C12 C 0.7313(3) 0.6681(3) 0.0087(4) 0.0334(9) Uani 1 1 d . . . . .
C3 C 0.7832(3) 0.4532(4) 0.6487(4) 0.0377(10) Uani 1 1 d D . . . .
H3B H 0.729856 0.421834 0.670456 0.045 Uiso 0.152(6) 1 calc R U P A 2
H3A H 0.731022 0.419164 0.670938 0.045 Uiso 0.848(6) 1 calc R U P A 1
C7 C 0.2732(3) 0.6973(4) 0.0611(4) 0.0341(9) Uani 1 1 d . . . . .
C6 C 0.3708(3) 0.6809(4) 0.1108(4) 0.0319(9) Uani 1 1 d . . . . .
C11 C 0.6323(3) 0.6918(3) -0.0090(4) 0.0316(9) Uani 1 1 d . . . . .
C13 C 0.7777(3) 0.6512(4) -0.0955(5) 0.0375(10) Uani 1 1 d D . . . .
H13A H 0.750919 0.649903 -0.184365 0.045 Uiso 0.131(6) 1 calc R U P B 2
H13 H 0.747172 0.648695 -0.182774 0.045 Uiso 0.869(6) 1 calc R U P B 1
C8 C 0.2193(3) 0.7784(4) 0.1078(4) 0.0370(10) Uani 1 1 d D . . . .
H8BB H 0.242707 0.829778 0.174157 0.044 Uiso 0.301(5) 1 calc R U P C 2
H8AA H 0.243173 0.830564 0.173048 0.044 Uiso 0.699(5) 1 calc R U P C 1
C10 C 0.2216(3) 0.6322(4) -0.0349(5) 0.0389(11) Uani 1 1 d D . . . .
H10 H 0.246017 0.573718 -0.078320 0.047 Uiso 0.699(5) 1 calc R U P C 1
H10A H 0.246281 0.570570 -0.072864 0.047 Uiso 0.301(5) 1 calc R U P C 2
C15 C 0.7899(3) 0.6663(4) 0.1260(4) 0.0384(10) Uani 1 1 d D . . . .
H15 H 0.771769 0.675764 0.206419 0.046 Uiso 0.869(6) 1 calc R U P B 1
H15A H 0.769824 0.667738 0.205712 0.046 Uiso 0.131(6) 1 calc R U P B 2
C5 C 0.8661(3) 0.5618(4) 0.5307(5) 0.0384(10) Uani 1 1 d D . . . .
H5A H 0.877226 0.610103 0.464468 0.046 Uiso 0.848(6) 1 calc R U P A 1
H5B H 0.875963 0.608293 0.462198 0.046 Uiso 0.152(6) 1 calc R U P A 2
C9A C 0.1336(18) 0.664(3) -0.070(4) 0.042(3) Uani 0.301(5) 1 d D . P C 2
H9AA H 0.090622 0.633009 -0.138348 0.051 Uiso 0.301(5) 1 calc R U P C 2
C9 C 0.1307(11) 0.7745(15) 0.0509(15) 0.042(3) Uani 0.699(5) 1 d D . P C 1
H9 H 0.084850 0.822508 0.071040 0.051 Uiso 0.699(5) 1 calc R U P C 1
C14 C 0.8691(8) 0.6391(8) -0.0593(8) 0.0421(19) Uani 0.869(6) 1 d D . P B 1
H14 H 0.910344 0.629111 -0.116301 0.050 Uiso 0.869(6) 1 calc R U P B 1
C14A C 0.879(2) 0.662(6) 0.117(6) 0.0421(19) Uani 0.131(6) 1 d D . P B 2
H14A H 0.927972 0.674063 0.186712 0.050 Uiso 0.131(6) 1 calc R U P B 2
S1A S 0.8857(12) 0.430(2) 0.733(2) 0.0407(5) Uani 0.152(6) 1 d D . P A 2
C4 C 0.8695(8) 0.4405(12) 0.7166(12) 0.041(2) Uani 0.848(6) 1 d D . P A 1
H4 H 0.884661 0.396710 0.792357 0.049 Uiso 0.848(6) 1 calc R U P A 1
C4A C 0.935(4) 0.528(6) 0.626(5) 0.041(2) Uani 0.152(6) 1 d D . P A 2
H4A H 0.996517 0.549801 0.637016 0.049 Uiso 0.152(6) 1 calc R U P A 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'
Gd Gd -0.1653 3.9035 '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'
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
O6 Gd1 O1 72.37(10) 4_576 . ?
O6 Gd1 O4 126.74(10) 4_576 . ?
O6 Gd1 O3 76.20(10) 4_576 . ?
O6 Gd1 O9 68.08(10) 4_576 . ?
O6 Gd1 O2 84.79(10) 4_576 . ?
O8 Gd1 O6 135.60(10) . 4_576 ?
O8 Gd1 O1 119.97(11) . . ?
O8 Gd1 O4 69.71(11) . . ?
O8 Gd1 O3 94.73(11) . . ?
O8 Gd1 O9 68.04(10) . . ?
O8 Gd1 O2 75.35(11) . . ?
O1 Gd1 O4 144.97(10) . . ?
O1 Gd1 O2 52.53(10) . . ?
O3 Gd1 O1 144.05(10) . . ?
O3 Gd1 O4 52.66(10) . . ?
O3 Gd1 O9 69.68(10) . . ?
O3 Gd1 O2 140.77(10) . . ?
O9 Gd1 O1 112.69(11) . . ?
O9 Gd1 O4 102.17(10) . . ?
O9 Gd1 O2 71.44(10) . . ?
O7 Gd1 O6 144.32(11) . 4_576 ?
O7 Gd1 O8 71.43(11) . . ?
O7 Gd1 O1 73.06(11) . . ?
O7 Gd1 O4 79.96(10) . . ?
O7 Gd1 O3 132.18(10) . . ?
O7 Gd1 O9 135.44(10) . . ?
O7 Gd1 O5 79.77(10) . . ?
O7 Gd1 O2 81.23(10) . . ?
O5 Gd1 O6 85.37(10) . 4_576 ?
O5 Gd1 O8 136.95(10) . . ?
O5 Gd1 O1 79.14(10) . . ?
O5 Gd1 O4 74.37(10) . . ?
O5 Gd1 O3 81.39(10) . . ?
O5 Gd1 O9 144.28(10) . . ?
O5 Gd1 O2 131.38(10) . . ?
O2 Gd1 O4 144.05(10) . . ?
C5 S1 C4 91.7(4) . . ?
C15 S3 C14 93.0(4) . . ?
C10 S2 C9 92.1(7) . . ?
C11 O6 Gd1 130.9(3) . 4_575 ?
Gd1 O8 H8A 130.1 . . ?
Gd1 O8 H8B 121.2 . . ?
H8A O8 H8B 104.5 . . ?
C1 O1 Gd1 94.4(3) . . ?
C6 O4 Gd1 90.8(2) . . ?
C6 O3 Gd1 93.7(2) . . ?
Gd1 O9 H9A 110.4 . . ?
Gd1 O9 H9B 110.2 . . ?
H9A O9 H9B 103.7 . . ?
C8 S2A C9A 91.4(13) . . ?
Gd1 O7 H7A 129.5 . . ?
Gd1 O7 H7B 120.6 . . ?
H7A O7 H7B 104.5 . . ?
C11 O5 Gd1 153.3(3) . . ?
C1 O2 Gd1 92.9(2) . . ?
C14A S3A C13 95.2(18) . . ?
O1 C1 O2 120.2(4) . . ?
O1 C1 C2 119.8(4) . . ?
O2 C1 C2 120.0(4) . . ?
C3 C2 C1 125.3(4) . . ?
C5 C2 C1 122.1(4) . . ?
C5 C2 C3 112.7(4) . . ?
C13 C12 C11 123.5(4) . . ?
C15 C12 C11 124.4(4) . . ?
C15 C12 C13 112.1(4) . . ?
C2 C3 H3B 122.7 . . ?
C2 C3 H3A 124.2 . . ?
C2 C3 S1A 114.5(9) . . ?
S1A C3 H3B 122.7 . . ?
C4 C3 C2 111.5(7) . . ?
C4 C3 H3A 124.2 . . ?
C8 C7 C6 124.2(4) . . ?
C10 C7 C6 124.1(4) . . ?
C10 C7 C8 111.6(4) . . ?
O4 C6 C7 120.3(4) . . ?
O3 C6 O4 119.8(4) . . ?
O3 C6 C7 119.9(4) . . ?
O6 C11 O5 123.0(4) . . ?
O6 C11 C12 117.5(4) . . ?
O5 C11 C12 119.4(4) . . ?
S3A C13 H13A 126.4 . . ?
C12 C13 S3A 107.2(8) . . ?
C12 C13 H13A 126.4 . . ?
C12 C13 H13 122.9 . . ?
C14 C13 C12 114.2(5) . . ?
C14 C13 H13 122.9 . . ?
S2A C8 H8BB 123.5 . . ?
C7 C8 S2A 113.0(6) . . ?
C7 C8 H8BB 123.5 . . ?
C7 C8 H8AA 123.3 . . ?
C9 C8 C7 113.5(8) . . ?
C9 C8 H8AA 123.3 . . ?
S2 C10 H10 123.9 . . ?
C7 C10 S2 112.1(4) . . ?
C7 C10 H10 123.9 . . ?
C7 C10 H10A 122.7 . . ?
C9A C10 C7 114.5(18) . . ?
C9A C10 H10A 122.7 . . ?
S3 C15 H15 124.5 . . ?
C12 C15 S3 111.1(3) . . ?
C12 C15 H15 124.5 . . ?
C12 C15 H15A 123.2 . . ?
C14A C15 C12 114(3) . . ?
C14A C15 H15A 123.2 . . ?
S1 C5 H5A 124.1 . . ?
C2 C5 S1 111.8(4) . . ?
C2 C5 H5A 124.1 . . ?
C2 C5 H5B 122.7 . . ?
C4A C5 C2 115(3) . . ?
C4A C5 H5B 122.7 . . ?
S2A C9A H9AA 125.4 . . ?
C10 C9A S2A 109(3) . . ?
C10 C9A H9AA 125.4 . . ?
S2 C9 H9 124.7 . . ?
C8 C9 S2 110.7(12) . . ?
C8 C9 H9 124.7 . . ?
S3 C14 H14 125.2 . . ?
C13 C14 S3 109.6(7) . . ?
C13 C14 H14 125.2 . . ?
S3A C14A H14A 124.7 . . ?
C15 C14A S3A 111(4) . . ?
C15 C14A H14A 124.7 . . ?
C3 S1A C4A 89.8(13) . . ?
S1 C4 H4 123.8 . . ?
C3 C4 S1 112.3(8) . . ?
C3 C4 H4 123.8 . . ?
C5 C4A S1A 108(4) . . ?
C5 C4A H4A 125.8 . . ?
S1A C4A H4A 125.8 . . ?
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
Gd1 O6 2.421(3) 4_576 ?
Gd1 O8 2.418(3) . ?
Gd1 O1 2.478(4) . ?
Gd1 O4 2.514(3) . ?
Gd1 O3 2.451(3) . ?
Gd1 O9 2.471(3) . ?
Gd1 O7 2.410(3) . ?
Gd1 O5 2.413(3) . ?
Gd1 O2 2.494(3) . ?
S1 C5 1.688(5) . ?
S1 C4 1.717(16) . ?
S3 C15 1.706(5) . ?
S3 C14 1.745(9) . ?
S2 C10 1.676(6) . ?
S2 C9 1.747(18) . ?
O6 C11 1.264(5) . ?
O8 H8A 0.8500 . ?
O8 H8B 0.8499 . ?
O1 C1 1.255(6) . ?
O4 C6 1.274(5) . ?
O3 C6 1.272(5) . ?
O9 H9A 0.8682 . ?
O9 H9B 0.8670 . ?
S2A C8 1.658(11) . ?
S2A C9A 1.80(4) . ?
O7 H7A 0.8495 . ?
O7 H7B 0.8503 . ?
O5 C11 1.266(5) . ?
O2 C1 1.283(6) . ?
S3A C13 1.688(14) . ?
S3A C14A 1.65(6) . ?
C1 C2 1.477(6) . ?
C2 C3 1.411(6) . ?
C2 C5 1.379(7) . ?
C12 C11 1.484(6) . ?
C12 C13 1.428(6) . ?
C12 C15 1.377(7) . ?
C3 H3B 0.9500 . ?
C3 H3A 0.9500 . ?
C3 S1A 1.645(16) . ?
C3 C4 1.361(12) . ?
C7 C6 1.466(6) . ?
C7 C8 1.413(7) . ?
C7 C10 1.393(7) . ?
C13 H13A 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.355(12) . ?
C8 H8BB 0.9500 . ?
C8 H8AA 0.9500 . ?
C8 C9 1.348(17) . ?
C10 H10 0.9500 . ?
C10 H10A 0.9500 . ?
C10 C9A 1.35(2) . ?
C15 H15 0.9500 . ?
C15 H15A 0.9500 . ?
C15 C14A 1.35(2) . ?
C5 H5A 0.9500 . ?
C5 H5B 0.9500 . ?
C5 C4A 1.36(2) . ?
C9A H9AA 0.9500 . ?
C9 H9 0.9500 . ?
C14 H14 0.9500 . ?
C14A H14A 0.9500 . ?
S1A C4A 1.87(9) . ?
C4 H4 0.9500 . ?
C4A H4A 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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Gd1 O6 C11 O5 75.6(5) 4_575 . . . ?
Gd1 O6 C11 C12 -101.7(4) 4_575 . . . ?
Gd1 O1 C1 O2 2.3(4) . . . . ?
Gd1 O1 C1 C2 -177.6(3) . . . . ?
Gd1 O4 C6 O3 17.5(4) . . . . ?
Gd1 O4 C6 C7 -160.6(3) . . . . ?
Gd1 O3 C6 O4 -18.0(4) . . . . ?
Gd1 O3 C6 C7 160.1(3) . . . . ?
Gd1 O5 C11 O6 111.1(6) . . . . ?
Gd1 O5 C11 C12 -71.7(7) . . . . ?
Gd1 O2 C1 O1 -2.2(4) . . . . ?
Gd1 O2 C1 C2 177.6(4) . . . . ?
O1 C1 C2 C3 -170.6(4) . . . . ?
O1 C1 C2 C5 8.4(7) . . . . ?
O2 C1 C2 C3 9.5(7) . . . . ?
O2 C1 C2 C5 -171.4(4) . . . . ?
C1 C2 C3 S1A 177.3(11) . . . . ?
C1 C2 C3 C4 179.2(8) . . . . ?
C1 C2 C5 S1 -178.8(4) . . . . ?
C1 C2 C5 C4A 179(3) . . . . ?
C2 C3 S1A C4A 3(3) . . . . ?
C2 C3 C4 S1 -0.4(12) . . . . ?
C2 C5 C4A S1A 4(5) . . . . ?
C12 C13 C14 S3 1.6(8) . . . . ?
C12 C15 C14A S3A -12(5) . . . . ?
C3 C2 C5 S1 0.3(5) . . . . ?
C3 C2 C5 C4A -2(4) . . . . ?
C3 S1A C4A C5 -4(5) . . . . ?
C7 C8 C9 S2 -0.5(14) . . . . ?
C7 C10 C9A S2A -6(3) . . . . ?
C6 C7 C8 S2A -178.6(6) . . . . ?
C6 C7 C8 C9 -177.3(9) . . . . ?
C6 C7 C10 S2 177.5(4) . . . . ?
C6 C7 C10 C9A -177.8(18) . . . . ?
C11 C12 C13 S3A 177.0(8) . . . . ?
C11 C12 C13 C14 175.2(6) . . . . ?
C11 C12 C15 S3 -176.2(3) . . . . ?
C11 C12 C15 C14A -169(3) . . . . ?
C13 S3A C14A C15 11(4) . . . . ?
C13 C12 C11 O6 -7.6(6) . . . . ?
C13 C12 C11 O5 175.0(4) . . . . ?
C13 C12 C15 S3 0.2(5) . . . . ?
C13 C12 C15 C14A 7(3) . . . . ?
C8 S2A C9A C10 4(2) . . . . ?
C8 C7 C6 O4 170.5(4) . . . . ?
C8 C7 C6 O3 -7.6(6) . . . . ?
C8 C7 C10 S2 -0.4(5) . . . . ?
C8 C7 C10 C9A 4.3(18) . . . . ?
C10 S2 C9 C8 0.2(12) . . . . ?
C10 C7 C6 O4 -7.2(7) . . . . ?
C10 C7 C6 O3 174.7(4) . . . . ?
C10 C7 C8 S2A -0.7(7) . . . . ?
C10 C7 C8 C9 0.6(10) . . . . ?
C15 S3 C14 C13 -1.3(6) . . . . ?
C15 C12 C11 O6 168.4(4) . . . . ?
C15 C12 C11 O5 -9.0(6) . . . . ?
C15 C12 C13 S3A 0.5(9) . . . . ?
C15 C12 C13 C14 -1.2(7) . . . . ?
C5 S1 C4 C3 0.5(10) . . . . ?
C5 C2 C3 S1A -1.9(12) . . . . ?
C5 C2 C3 C4 0.0(9) . . . . ?
C9A S2A C8 C7 -2.1(16) . . . . ?
C9 S2 C10 C7 0.1(8) . . . . ?
C14 S3 C15 C12 0.6(5) . . . . ?
C14A S3A C13 C12 -6(3) . . . . ?
C4 S1 C5 C2 -0.4(7) . . . . ?
