# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_jnb_rt_com2r_100k_auto
_database_code_depnum_ccdc_archive 'CCDC 2381273'
loop_
_audit_author_name
_audit_author_address
'Ranjay Kumar Tiwari'
;National Institute of Science Education and Research
India
;
_audit_update_record             
;
2026-05-13 deposited with the CCDC.	2026-05-18 downloaded from the CCDC.
;
_audit_creation_date             2026-05-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C2 H2 Gd Na3 O11 S2'
_chemical_formula_sum            'C2 H2 Gd Na3 O11 S2'
_chemical_formula_weight         492.38
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O Gd S'
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'
Na Na 0.0362 0.0249 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   9.0948(4)
_cell_length_b                   9.1447(4)
_cell_length_c                   12.8244(6)
_cell_angle_alpha                90
_cell_angle_beta                 102.119(5)
_cell_angle_gamma                90
_cell_volume                     1042.83(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9880
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      30.7850
_cell_measurement_theta_min      3.1780
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.940
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.44.85 (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light white'
_exptl_crystal_density_diffrn    3.136
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_unetI/netI     0.0193
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.981
_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       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12236
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.757
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -55.00  12.00   0.50   26.87    --   -6.53 -60.00  73.00  134
  2  ω    -25.00  67.00   0.50   26.87    --   -6.53  60.00-147.00  184
  3  ω    -19.00  39.00   0.50   26.87    --   -6.53 -99.00 120.00  116
  4  ω    -34.00  30.00   0.50   26.87    --   -6.53  77.00 -90.00  128
  5  ω    -19.00  39.00   0.50   26.87    --   -6.53 -99.00  60.00  116
  6  ω    -55.00  12.00   0.50   26.87    --   -6.53 -60.00  73.00  134
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0622011000
_diffrn_orient_matrix_UB_12      0.0438607000
_diffrn_orient_matrix_UB_13      0.0055976000
_diffrn_orient_matrix_UB_21      -0.0001310000
_diffrn_orient_matrix_UB_22      -0.0332971000
_diffrn_orient_matrix_UB_23      0.0499060000
_diffrn_orient_matrix_UB_31      0.0499698000
_diffrn_orient_matrix_UB_32      0.0546353000
_diffrn_orient_matrix_UB_33      0.0259735000
_diffrn_oxdiff_digest_hkl        
;
43d3ca473fd356bb0b41984bf5b34b0585f520
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1968
_reflns_number_total             2090
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.44.85 (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.44.85 (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.44.85 (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.385
_refine_diff_density_min         -0.929
_refine_diff_density_rms         0.161
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         2090
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0252
_refine_ls_R_factor_gt           0.0230
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0254P)²+4.5157P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0518
_refine_ls_wR_factor_ref         0.0530
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(C1) = Uanis(C2)
2. Others
 Fixed Sof: O1WA(0.5) O1W(0.5) Na2A(0.5) Na2(0.5)
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.23140(2) 0.78532(2) 0.23352(2) 0.00573(8) Uani 1 1 d . . . . .
S1 S 0.58015(11) 0.96997(11) 0.36936(8) 0.0093(2) Uani 1 1 d . . . . .
S2 S -0.04160(11) 0.56567(11) 0.34096(8) 0.0101(2) Uani 1 1 d . . . . .
O6 O 0.0037(3) 0.4055(3) 0.3448(2) 0.0146(6) Uani 1 1 d . . . . .
O8 O 0.1109(3) 0.6644(3) 0.0578(2) 0.0092(5) Uani 1 1 d . . . . .
O2 O 0.7102(3) 0.8701(3) 0.4167(2) 0.0129(6) Uani 1 1 d . . . . .
O3 O 0.6379(3) 1.0659(3) 0.2874(2) 0.0140(6) Uani 1 1 d . . . . .
O7 O 0.3292(3) 0.8667(3) 0.0795(2) 0.0120(6) Uani 1 1 d . . . . .
O1 O 0.4717(3) 0.8667(3) 0.2976(2) 0.0162(6) Uani 1 1 d . . . . .
O4 O 0.0327(3) 0.6306(3) 0.2545(2) 0.0119(6) Uani 1 1 d . . . . .
O5 O -0.2082(3) 0.5601(3) 0.2865(2) 0.0149(6) Uani 1 1 d . . . . .
C2 C 0.1683(4) 0.6858(4) -0.0212(3) 0.0093(6) Uani 1 1 d . . . . .
C1 C 0.2872(4) 0.8086(4) -0.0106(3) 0.0093(6) Uani 1 1 d . . . . .
O9 O 0.1403(3) 0.6174(3) -0.1083(2) 0.0098(6) Uani 1 1 d . . . . .
O10 O 0.3306(3) 0.8437(3) -0.0933(2) 0.0108(6) Uani 1 1 d . . . . .
Na1 Na 0.84664(19) 0.83640(19) 0.59064(13) 0.0156(4) Uani 1 1 d . . . . .
Na3 Na -0.41176(19) 0.62605(18) 0.36665(15) 0.0171(4) Uani 1 1 d . . . . .
O1WA O 0.6551(15) 0.6553(15) 0.5865(9) 0.019(2) Uani 0.5 1 d . . P A 2
O1W O 0.6774(14) 0.6660(15) 0.6299(9) 0.016(2) Uani 0.5 1 d . . P A 1
H1WA H 0.677(7) 0.578(7) 0.613(5) 0.020(15) Uiso 1 1 d . . . . .
H1WB H 0.588(10) 0.677(8) 0.642(6) 0.06(2) Uiso 1 1 d . . . . .
Na2A Na 0.868(3) 0.898(3) 0.2980(17) 0.015(3) Uani 0.5 1 d . . P B 2
Na2 Na 0.885(2) 0.919(2) 0.3195(16) 0.016(3) Uani 0.5 1 d . . P B 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 S2 3.1262(10) 2 ?
Gd1 O6 2.426(3) 2 ?
Gd1 O8 2.543(3) . ?
Gd1 O3 2.376(3) 2_645 ?
Gd1 O7 2.447(3) . ?
Gd1 O1 2.291(3) . ?
Gd1 O4 2.355(3) . ?
Gd1 O5 2.530(3) 2 ?
Gd1 O9 2.510(3) 4_576 ?
Gd1 O10 2.510(3) 4_576 ?
Gd1 Na3 3.6390(17) 1_655 ?
Gd1 Na2 3.54(2) 2_645 ?
S1 O2 1.517(3) . ?
S1 O3 1.544(3) . ?
S1 O1 1.527(3) . ?
S1 Na3 3.146(2) 1_655 ?
S1 Na2A 3.02(3) . ?
S1 Na2 3.01(2) . ?
S2 O6 1.520(3) . ?
S2 O4 1.533(3) . ?
S2 O5 1.530(3) . ?
S2 Na1 3.282(2) 4_475 ?
S2 Na2A 3.17(3) 1_455 ?
S2 Na2A 3.03(3) 2_645 ?
S2 Na2 3.05(3) 2_645 ?
S2 Na2 3.30(2) 1_455 ?
O6 Na1 2.638(3) 3_666 ?
O6 Na2A 2.37(3) 2_645 ?
O6 Na2 2.52(2) 2_645 ?
O8 C2 1.248(5) . ?
O8 Na1 2.526(3) 4_475 ?
O8 Na2 2.739(18) 2_645 ?
O2 Na1 2.334(3) . ?
O2 Na3 2.515(3) 1_655 ?
O2 Na2A 2.31(3) . ?
O2 Na2 2.26(3) . ?
O3 Na3 2.594(3) 2 ?
O3 Na2A 2.57(3) . ?
O3 Na2 2.58(2) . ?
O7 C1 1.256(5) . ?
O7 Na3 2.539(3) 2 ?
O1 Na3 2.521(4) 1_655 ?
O4 Na1 2.424(3) 4_475 ?
O4 Na2A 2.46(3) 2_645 ?
O4 Na2A 2.99(2) 1_455 ?
O4 Na2 2.35(3) 2_645 ?
O5 Na1 2.825(4) 4_475 ?
O5 Na3 2.376(3) . ?
C2 C1 1.545(6) . ?
C2 O9 1.259(5) . ?
C2 Na2 3.08(2) 4_475 ?
C1 O10 1.249(5) . ?
O9 Na1 2.580(3) 2_645 ?
O9 Na2A 2.52(2) 4_475 ?
O9 Na2 2.33(2) 4_475 ?
O10 Na3 2.517(3) 4_675 ?
Na1 O1WA 2.396(14) . ?
Na1 O1W 2.319(14) . ?
Na1 Na2A 3.621(19) 3_776 ?
Na1 Na2A 3.392(18) 4_576 ?
Na1 Na2 3.332(19) 3_776 ?
Na3 O1WA 2.769(11) 1_455 ?
Na3 Na2A 3.79(3) 1_455 ?
O1WA H1WA 0.79(6) . ?
O1WA H1WB 1.05(8) . ?
O1W H1WA 0.83(6) . ?
O1W H1WB 0.86(8) . ?
O1W Na2 2.86(2) 4_576 ?

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
S2 Gd1 Na3 148.48(3) 2 1_655 ?
S2 Gd1 Na2 126.4(3) 2 2_645 ?
O6 Gd1 S2 28.35(7) 2 2 ?
O6 Gd1 O8 69.61(9) 2 . ?
O6 Gd1 O7 88.07(10) 2 . ?
O6 Gd1 O5 57.37(10) 2 2 ?
O6 Gd1 O9 76.25(10) 2 4_576 ?
O6 Gd1 O10 134.51(10) 2 4_576 ?
O6 Gd1 Na3 175.67(8) 2 1_655 ?
O6 Gd1 Na2 98.4(3) 2 2_645 ?
O8 Gd1 S2 88.75(6) . 2 ?
O8 Gd1 Na3 114.70(7) . 1_655 ?
O8 Gd1 Na2 50.3(3) . 2_645 ?
O3 Gd1 S2 156.27(7) 2_645 2 ?
O3 Gd1 O6 138.96(10) 2_645 2 ?
O3 Gd1 O8 70.47(9) 2_645 . ?
O3 Gd1 O7 83.72(10) 2_645 . ?
O3 Gd1 O5 149.35(10) 2_645 2 ?
O3 Gd1 O9 130.41(9) 2_645 4_576 ?
O3 Gd1 O10 66.87(10) 2_645 4_576 ?
O3 Gd1 Na3 45.31(8) 2_645 1_655 ?
O3 Gd1 Na2 46.8(4) 2_645 2_645 ?
O7 Gd1 S2 76.99(7) . 2 ?
O7 Gd1 O8 65.09(9) . . ?
O7 Gd1 O5 69.67(10) . 2 ?
O7 Gd1 O9 141.49(10) . 4_576 ?
O7 Gd1 O10 137.19(10) . 4_576 ?
O7 Gd1 Na3 93.49(8) . 1_655 ?
O7 Gd1 Na2 106.2(4) . 2_645 ?
O1 Gd1 S2 105.50(8) . 2 ?
O1 Gd1 O6 133.84(11) . 2 ?
O1 Gd1 O8 131.31(10) . . ?
O1 Gd1 O3 81.51(11) . 2_645 ?
O1 Gd1 O7 73.12(10) . . ?
O1 Gd1 O4 148.34(10) . . ?
O1 Gd1 O5 76.52(10) . 2 ?
O1 Gd1 O9 92.69(10) . 4_576 ?
O1 Gd1 O10 72.35(10) . 4_576 ?
O1 Gd1 Na3 43.30(8) . 1_655 ?
O1 Gd1 Na2 127.0(3) . 2_645 ?
O4 Gd1 S2 98.04(7) . 2 ?
O4 Gd1 O6 71.85(10) . 2 ?
O4 Gd1 O8 69.00(9) . . ?
O4 Gd1 O3 85.39(10) . 2_645 ?
O4 Gd1 O7 133.87(10) . . ?
O4 Gd1 O5 123.97(10) . 2 ?
O4 Gd1 O9 74.28(10) . 4_576 ?
O4 Gd1 O10 76.01(9) . 4_576 ?
O4 Gd1 Na3 109.64(8) . 1_655 ?
O4 Gd1 Na2 41.1(4) . 2_645 ?
O5 Gd1 S2 29.03(7) 2 2 ?
O5 Gd1 O8 109.30(10) 2 . ?
O5 Gd1 Na3 119.49(7) 2 1_655 ?
O5 Gd1 Na2 155.0(3) 2 2_645 ?
O9 Gd1 S2 72.64(7) 4_576 2 ?
O9 Gd1 O8 135.77(9) 4_576 . ?
O9 Gd1 O5 72.27(9) 4_576 2 ?
O9 Gd1 Na3 100.12(7) 4_576 1_655 ?
O9 Gd1 Na2 110.8(4) 4_576 2_645 ?
O10 Gd1 S2 136.79(7) 4_576 2 ?
O10 Gd1 O8 126.01(9) 4_576 . ?
O10 Gd1 O5 124.31(10) 4_576 2 ?
O10 Gd1 O9 64.50(9) 4_576 4_576 ?
O10 Gd1 Na3 43.71(7) 4_576 1_655 ?
O10 Gd1 Na2 76.2(3) 4_576 2_645 ?
Na2 Gd1 Na3 85.0(3) 2_645 1_655 ?
O2 S1 O3 105.48(17) . . ?
O2 S1 O1 102.70(17) . . ?
O2 S1 Na3 52.02(12) . 1_655 ?
O2 S1 Na2A 48.6(5) . . ?
O2 S1 Na2 46.8(5) . . ?
O3 S1 Na3 123.27(12) . 1_655 ?
O3 S1 Na2A 58.4(5) . . ?
O3 S1 Na2 58.9(5) . . ?
O1 S1 O3 102.12(17) . . ?
O1 S1 Na3 52.31(12) . 1_655 ?
O1 S1 Na2A 100.0(3) . . ?
O1 S1 Na2 106.5(3) . . ?
Na2 S1 Na3 79.5(4) . 1_655 ?
Gd1 S2 Na1 83.52(4) 2_545 4_475 ?
Gd1 S2 Na2A 128.8(4) 2_545 1_455 ?
Gd1 S2 Na2 133.6(3) 2_545 1_455 ?
O6 S2 Gd1 49.31(11) . 2_545 ?
O6 S2 O4 103.80(17) . . ?
O6 S2 O5 102.62(17) . . ?
O6 S2 Na1 108.70(13) . 4_475 ?
O6 S2 Na2A 50.3(4) . 2_645 ?
O6 S2 Na2A 171.7(4) . 1_455 ?
O6 S2 Na2 55.6(4) . 2_645 ?
O6 S2 Na2 174.5(5) . 1_455 ?
O4 S2 Gd1 113.28(11) . 2_545 ?
O4 S2 Na1 43.96(11) . 4_475 ?
O4 S2 Na2A 68.9(5) . 1_455 ?
O4 S2 Na2A 53.7(4) . 2_645 ?
O4 S2 Na2 49.0(4) . 2_645 ?
O4 S2 Na2 70.9(4) . 1_455 ?
O5 S2 Gd1 53.33(11) . 2_545 ?
O5 S2 O4 103.13(17) . . ?
O5 S2 Na1 59.28(12) . 4_475 ?
O5 S2 Na2A 75.9(4) . 1_455 ?
O5 S2 Na2A 107.7(4) . 2_645 ?
O5 S2 Na2 80.3(4) . 1_455 ?
O5 S2 Na2 103.6(4) . 2_645 ?
Na1 S2 Na2 68.6(3) 4_475 1_455 ?
Na2 S2 Gd1 74.8(4) 2_645 2_545 ?
Na2 S2 Na1 63.4(3) 2_645 4_475 ?
Na2 S2 Na2A 116.5(6) 2_645 1_455 ?
Na2 S2 Na2 119.3(5) 2_645 1_455 ?
Gd1 O6 Na1 95.85(10) 2_545 3_666 ?
Gd1 O6 Na2 98.5(5) 2_545 2_645 ?
S2 O6 Gd1 102.33(15) . 2_545 ?
S2 O6 Na1 159.55(18) . 3_666 ?
S2 O6 Na2A 100.1(6) . 2_645 ?
S2 O6 Na2 94.6(5) . 2_645 ?
Na2 O6 Na1 91.8(4) 2_645 3_666 ?
Gd1 O8 Na2 84.0(5) . 2_645 ?
C2 O8 Gd1 118.4(2) . . ?
C2 O8 Na1 135.3(3) . 4_475 ?
C2 O8 Na2 129.6(6) . 2_645 ?
Na1 O8 Gd1 95.84(10) 4_475 . ?
Na1 O8 Na2 78.4(5) 4_475 2_645 ?
S1 O2 Na1 132.52(18) . . ?
S1 O2 Na3 99.61(15) . 1_655 ?
S1 O2 Na2A 102.0(7) . . ?
S1 O2 Na2 103.9(6) . . ?
Na1 O2 Na3 104.14(12) . 1_655 ?
Na2A O2 Na1 111.4(5) . . ?
Na2 O2 Na1 105.0(5) . . ?
Na2 O2 Na3 110.9(5) . 1_655 ?
Gd1 O3 Na3 94.06(10) 2_655 2 ?
Gd1 O3 Na2A 95.1(6) 2_655 . ?
Gd1 O3 Na2 91.0(5) 2_655 . ?
S1 O3 Gd1 143.76(17) . 2_655 ?
S1 O3 Na3 108.09(15) . 2 ?
S1 O3 Na2A 90.8(6) . . ?
S1 O3 Na2 90.3(6) . . ?
Na2 O3 Na3 139.3(4) . 2 ?
Gd1 O7 Na3 101.61(11) . 2 ?
C1 O7 Gd1 121.4(3) . . ?
C1 O7 Na3 131.4(3) . 2 ?
Gd1 O1 Na3 98.14(11) . 1_655 ?
S1 O1 Gd1 149.7(2) . . ?
S1 O1 Na3 99.06(15) . 1_655 ?
Gd1 O4 Na1 103.81(11) . 4_475 ?
Gd1 O4 Na2A 87.5(5) . 1_455 ?
Gd1 O4 Na2A 98.7(6) . 2_645 ?
S2 O4 Gd1 141.28(17) . . ?
S2 O4 Na1 109.99(15) . 4_475 ?
S2 O4 Na2A 82.4(5) . 1_455 ?
S2 O4 Na2A 96.2(6) . 2_645 ?
S2 O4 Na2 101.5(5) . 2_645 ?
Na1 O4 Na2A 76.9(4) 4_475 1_455 ?
Na1 O4 Na2A 95.8(4) 4_475 2_645 ?
Na2 O4 Gd1 97.6(6) 2_645 . ?
Na2 O4 Na1 88.6(4) 2_645 4_475 ?
Na2 O4 Na2A 165.4(7) 2_645 1_455 ?
Na2 O4 Na2A 7.8(8) 2_645 2_645 ?
Gd1 O5 Na1 105.60(11) 2_545 4_475 ?
S2 O5 Gd1 97.64(14) . 2_545 ?
S2 O5 Na1 92.97(14) . 4_475 ?
S2 O5 Na3 125.51(18) . . ?
Na3 O5 Gd1 103.90(12) . 2_545 ?
Na3 O5 Na1 126.76(13) . 4_475 ?
O8 C2 C1 116.6(4) . . ?
O8 C2 O9 126.9(4) . . ?
O8 C2 Na2 93.2(5) . 4_475 ?
C1 C2 Na2 139.1(4) . 4_475 ?
O9 C2 C1 116.5(4) . . ?
O9 C2 Na2 43.3(5) . 4_475 ?
O7 C1 C2 117.4(4) . . ?
O10 C1 O7 125.6(4) . . ?
O10 C1 C2 116.9(4) . . ?
Gd1 O9 Na1 114.01(11) 4_575 2_645 ?
Gd1 O9 Na2A 95.3(5) 4_575 4_475 ?
C2 O9 Gd1 120.1(2) . 4_575 ?
C2 O9 Na1 114.9(2) . 2_645 ?
C2 O9 Na2A 116.5(7) . 4_475 ?
C2 O9 Na2 114.9(7) . 4_475 ?
Na2 O9 Gd1 101.5(5) 4_475 4_575 ?
Na2 O9 Na1 85.2(5) 4_475 2_645 ?
Na2 O9 Na2A 6.8(9) 4_475 4_475 ?
Gd1 O10 Na3 92.74(10) 4_575 4_675 ?
C1 O10 Gd1 120.8(3) . 4_575 ?
C1 O10 Na3 132.5(3) . 4_675 ?
S2 Na1 Na2A 56.7(4) 4_676 4_576 ?
S2 Na1 Na2A 51.8(4) 4_676 3_776 ?
S2 Na1 Na2 54.9(4) 4_676 3_776 ?
O6 Na1 S2 83.58(8) 3_666 4_676 ?
O6 Na1 O5 100.23(11) 3_666 4_676 ?
O6 Na1 Na2A 44.1(5) 3_666 4_576 ?
O6 Na1 Na2A 99.1(4) 3_666 3_776 ?
O6 Na1 Na2 99.4(4) 3_666 3_776 ?
O8 Na1 S2 93.08(8) 4_676 4_676 ?
O8 Na1 O6 66.65(10) 4_676 3_666 ?
O8 Na1 O5 120.07(11) 4_676 4_676 ?
O8 Na1 O9 89.41(11) 4_676 2_655 ?
O8 Na1 Na2A 55.9(4) 4_676 3_776 ?
O8 Na1 Na2A 103.3(4) 4_676 4_576 ?
O8 Na1 Na2 53.6(4) 4_676 3_776 ?
O2 Na1 S2 153.13(10) . 4_676 ?
O2 Na1 O6 123.13(12) . 3_666 ?
O2 Na1 O8 100.06(11) . 4_676 ?
O2 Na1 O4 161.12(13) . 4_676 ?
O2 Na1 O5 130.37(12) . 4_676 ?
O2 Na1 O9 87.56(11) . 2_655 ?
O2 Na1 O1WA 80.3(3) . . ?
O2 Na1 Na2A 139.8(4) . 4_576 ?
O2 Na1 Na2A 118.8(4) . 3_776 ?
O2 Na1 Na2 116.4(4) . 3_776 ?
O4 Na1 S2 26.05(7) 4_676 4_676 ?
O4 Na1 O6 67.18(10) 4_676 3_666 ?
O4 Na1 O8 68.26(10) 4_676 4_676 ?
O4 Na1 O5 53.76(9) 4_676 4_676 ?
O4 Na1 O9 77.82(10) 4_676 2_655 ?
O4 Na1 Na2A 59.0(4) 4_676 4_576 ?
O4 Na1 Na2A 42.5(4) 4_676 3_776 ?
O4 Na1 Na2 44.7(4) 4_676 3_776 ?
O5 Na1 S2 27.76(7) 4_676 4_676 ?
O5 Na1 Na2A 70.8(4) 4_676 3_776 ?
O5 Na1 Na2A 60.4(5) 4_676 4_576 ?
O5 Na1 Na2 73.8(4) 4_676 3_776 ?
O9 Na1 S2 69.11(7) 2_655 4_676 ?
O9 Na1 O6 142.80(11) 2_655 3_666 ?
O9 Na1 O5 66.54(9) 2_655 4_676 ?
O9 Na1 Na2A 124.6(5) 2_655 4_576 ?
O9 Na1 Na2A 44.1(4) 2_655 3_776 ?
O9 Na1 Na2 44.3(4) 2_655 3_776 ?
O1W Na1 S2 93.1(3) . 4_676 ?
O1W Na1 O6 72.0(3) . 3_666 ?
O1W Na1 O8 137.1(3) . 4_676 ?
O1W Na1 O2 93.0(3) . . ?
O1W Na1 O4 105.7(3) . 4_676 ?
O1W Na1 O5 77.5(3) . 4_676 ?
O1W Na1 O9 132.1(3) . 2_655 ?
O1W Na1 Na2A 48.3(5) . 4_576 ?
O1W Na1 Na2A 144.9(5) . 3_776 ?
O1W Na1 Na2 147.9(5) . 3_776 ?
Na2 Na1 Na2A 103.7(8) 3_776 4_576 ?
Na2 Na1 Na2A 3.1(8) 3_776 3_776 ?
Gd1 Na3 Gd1 124.45(5) 1_455 2_545 ?
Gd1 Na3 Na1 119.85(5) 1_455 1_455 ?
Gd1 Na3 Na2A 101.7(4) 1_455 1_455 ?
S1 Na3 Gd1 145.30(6) 1_455 2_545 ?
S1 Na3 Gd1 65.45(4) 1_455 1_455 ?
S1 Na3 Na1 60.08(4) 1_455 1_455 ?
S1 Na3 Na2A 50.5(4) 1_455 1_455 ?
O2 Na3 Gd1 127.24(9) 1_455 2_545 ?
O2 Na3 Gd1 93.82(8) 1_455 1_455 ?
O2 Na3 S1 28.38(7) 1_455 1_455 ?
O2 Na3 O3 128.26(12) 1_455 2_545 ?
O2 Na3 O7 132.07(12) 1_455 2_545 ?
O2 Na3 O1 56.32(10) 1_455 1_455 ?
O2 Na3 O10 103.30(11) 1_455 4_476 ?
O2 Na3 Na1 36.26(7) 1_455 1_455 ?
O2 Na3 O1WA 70.3(3) 1_455 1_455 ?
O2 Na3 Na2A 36.4(3) 1_455 1_455 ?
O3 Na3 Gd1 84.26(8) 2_545 2_545 ?
O3 Na3 Gd1 40.63(7) 2_545 1_455 ?
O3 Na3 S1 101.75(9) 2_545 1_455 ?
O3 Na3 Na1 160.41(9) 2_545 1_455 ?
O3 Na3 O1WA 139.9(3) 2_545 1_455 ?
O3 Na3 Na2A 115.2(3) 2_545 1_455 ?
O7 Na3 Gd1 133.24(9) 2_545 1_455 ?
O7 Na3 Gd1 38.33(7) 2_545 2_545 ?
O7 Na3 S1 159.53(10) 2_545 1_455 ?
O7 Na3 O3 98.69(11) 2_545 2_545 ?
O7 Na3 Na1 99.52(9) 2_545 1_455 ?
O7 Na3 O1WA 79.9(3) 2_545 1_455 ?
O7 Na3 Na2A 120.2(4) 2_545 1_455 ?
O1 Na3 Gd1 139.77(10) 1_455 2_545 ?
O1 Na3 Gd1 38.56(7) 1_455 1_455 ?
O1 Na3 S1 28.63(7) 1_455 1_455 ?
O1 Na3 O3 73.13(10) 1_455 2_545 ?
O1 Na3 O7 171.60(12) 1_455 2_545 ?
O1 Na3 Na1 88.37(9) 1_455 1_455 ?
O1 Na3 O1WA 105.0(3) 1_455 1_455 ?
O1 Na3 Na2A 66.3(4) 1_455 1_455 ?
O5 Na3 Gd1 39.46(8) . 2_545 ?
O5 Na3 Gd1 126.71(10) . 1_455 ?
O5 Na3 S1 106.30(9) . 1_455 ?
O5 Na3 O2 89.65(11) . 1_455 ?
O5 Na3 O3 100.49(12) . 2_545 ?
O5 Na3 O7 70.61(11) . 2_545 ?
O5 Na3 O1 112.21(12) . 1_455 ?
O5 Na3 O10 163.60(13) . 4_476 ?
O5 Na3 Na1 92.34(9) . 1_455 ?
O5 Na3 O1WA 116.1(3) . 1_455 ?
O5 Na3 Na2A 56.3(4) . 1_455 ?
O10 Na3 Gd1 43.55(7) 4_476 1_455 ?
O10 Na3 Gd1 129.39(9) 4_476 2_545 ?
O10 Na3 S1 82.13(8) 4_476 1_455 ?
O10 Na3 O3 63.61(10) 4_476 2_545 ?
O10 Na3 O7 106.36(11) 4_476 2_545 ?
O10 Na3 O1 68.61(10) 4_476 1_455 ?
O10 Na3 Na1 104.05(9) 4_476 1_455 ?
O10 Na3 O1WA 78.2(3) 4_476 1_455 ?
O10 Na3 Na2A 132.3(4) 4_476 1_455 ?
Na1 Na3 Gd1 114.72(5) 1_455 2_545 ?
Na1 O1WA Na3 95.3(4) . 1_655 ?
Na1 O1WA H1WA 119(5) . . ?
Na1 O1WA H1WB 112(4) . . ?
Na3 O1WA H1WA 109(5) 1_655 . ?
Na3 O1WA H1WB 132(5) 1_655 . ?
H1WA O1WA H1WB 91(6) . . ?
Na1 O1W H1WA 124(4) . . ?
Na1 O1W H1WB 131(5) . . ?
Na1 O1W Na2 90.9(6) . 4_576 ?
H1WA O1W H1WB 102(6) . . ?
Na2 O1W H1WA 86(5) 4_576 . ?
Na2 O1W H1WB 111(5) 4_576 . ?
S1 Na2A Gd1 67.3(5) . 2_655 ?
S1 Na2A S2 111.4(8) . 1_655 ?
S1 Na2A S2 131.4(9) . 2_655 ?
S1 Na2A Na1 117.7(6) . 4_575 ?
S1 Na2A Na1 109.3(6) . 3_776 ?
S2 Na2A Gd1 176.4(7) 1_655 2_655 ?
S2 Na2A Gd1 66.0(5) 2_655 2_655 ?
S2 Na2A S2 116.0(8) 2_655 1_655 ?
S2 Na2A Na1 115.8(7) 1_655 3_776 ?
S2 Na2A Na1 79.0(5) 2_655 4_575 ?
S2 Na2A Na1 58.3(4) 2_655 3_776 ?
S2 Na2A Na1 59.9(4) 1_655 4_575 ?
O6 Na2A Gd1 92.2(8) 2_655 2_655 ?
O6 Na2A S1 145.8(10) 2_655 . ?
O6 Na2A S2 90.5(7) 2_655 1_655 ?
O6 Na2A S2 29.6(3) 2_655 2_655 ?
O6 Na2A O3 118.0(10) 2_655 . ?
O6 Na2A O4 59.7(7) 2_655 2_655 ?
O6 Na2A O4 61.9(6) 2_655 1_655 ?
O6 Na2A O9 77.0(8) 2_655 4_676 ?
O6 Na2A Na1 81.8(7) 2_655 3_776 ?
O6 Na2A Na1 50.8(4) 2_655 4_575 ?
O2 Na2A Gd1 90.5(7) . 2_655 ?
O2 Na2A S1 29.4(3) . . ?
O2 Na2A S2 87.3(8) . 1_655 ?
O2 Na2A S2 156.1(10) . 2_655 ?
O2 Na2A O6 170.0(8) . 2_655 ?
O2 Na2A O3 59.5(6) . . ?
O2 Na2A O4 126.3(10) . 2_655 ?
O2 Na2A O4 115.8(10) . 1_655 ?
O2 Na2A O9 111.2(8) . 4_676 ?
O2 Na2A Na1 120.3(8) . 4_575 ?
O2 Na2A Na1 107.9(5) . 3_776 ?
O3 Na2A Gd1 40.4(4) . 2_655 ?
O3 Na2A S1 30.8(3) . . ?
O3 Na2A S2 100.8(9) . 2_655 ?
O3 Na2A S2 139.4(10) . 1_655 ?
O3 Na2A O4 156.0(7) . 1_655 ?
O3 Na2A Na1 97.5(6) . 3_776 ?
O3 Na2A Na1 115.1(6) . 4_575 ?
O4 Na2A Gd1 153.7(9) 1_655 2_655 ?
O4 Na2A Gd1 39.6(4) 2_655 2_655 ?
O4 Na2A S1 137.4(9) 1_655 . ?
O4 Na2A S1 106.8(9) 2_655 . ?
O4 Na2A S2 30.2(3) 2_655 2_655 ?
O4 Na2A S2 28.6(2) 1_655 1_655 ?
O4 Na2A S2 141.2(10) 2_655 1_655 ?
O4 Na2A S2 87.7(7) 1_655 2_655 ?
O4 Na2A O3 79.2(8) 2_655 . ?
O4 Na2A O4 115.4(10) 2_655 1_655 ?
O4 Na2A O9 78.4(7) 2_655 4_676 ?
O4 Na2A Na1 106.0(7) 1_655 3_776 ?
O4 Na2A Na1 107.2(8) 2_655 4_575 ?
O4 Na2A Na1 44.1(3) 1_655 4_575 ?
O4 Na2A Na1 41.8(3) 2_655 3_776 ?
O9 Na2A Gd1 107.7(6) 4_676 2_655 ?
O9 Na2A S1 134.1(8) 4_676 . ?
O9 Na2A S2 70.6(6) 4_676 1_655 ?
O9 Na2A S2 74.2(7) 4_676 2_655 ?
O9 Na2A O3 140.0(7) 4_676 . ?
O9 Na2A O4 63.9(6) 4_676 1_655 ?
O9 Na2A Na1 103.0(8) 4_676 4_575 ?
O9 Na2A Na1 45.4(3) 4_676 3_776 ?
Na1 Na2A Gd1 62.3(4) 3_776 2_655 ?
Na1 Na2A Gd1 123.7(7) 4_575 2_655 ?
Na1 Na2A Na1 130.6(8) 4_575 3_776 ?
S1 Na2 S2 108.2(7) . 1_655 ?
S1 Na2 S2 131.0(8) . 2_655 ?
S1 Na2 C2 125.8(8) . 4_676 ?
S1 Na2 Na1 117.5(6) . 3_776 ?
S2 Na2 S2 111.9(7) 2_655 1_655 ?
S2 Na2 C2 98.1(7) 2_655 4_676 ?
S2 Na2 Na1 120.6(6) 1_655 3_776 ?
S2 Na2 Na1 61.7(4) 2_655 3_776 ?
O6 Na2 S1 137.1(7) 2_655 . ?
O6 Na2 S2 85.0(6) 2_655 1_655 ?
O6 Na2 S2 29.8(3) 2_655 2_655 ?
O6 Na2 O8 124.1(9) 2_655 2_655 ?
O6 Na2 O3 112.3(8) 2_655 . ?
O6 Na2 C2 96.5(7) 2_655 4_676 ?
O6 Na2 Na1 85.9(7) 2_655 3_776 ?
O6 Na2 O1W 65.5(5) 2_655 4_575 ?
O8 Na2 S1 69.6(5) 2_655 . ?
O8 Na2 S2 94.3(7) 2_655 2_655 ?
O8 Na2 S2 141.0(8) 2_655 1_655 ?
O8 Na2 C2 88.0(4) 2_655 4_676 ?
O8 Na2 Na1 47.9(3) 2_655 3_776 ?
O8 Na2 O1W 129.7(9) 2_655 4_575 ?
O2 Na2 S1 29.3(3) . . ?
O2 Na2 S2 85.1(7) . 1_655 ?
O2 Na2 S2 160.2(10) . 2_655 ?
O2 Na2 O6 154.4(8) . 2_655 ?
O2 Na2 O8 76.7(6) . 2_655 ?
O2 Na2 O3 60.0(6) . . ?
O2 Na2 O4 134.9(10) . 2_655 ?
O2 Na2 C2 99.2(8) . 4_676 ?
O2 Na2 O9 120.6(10) . 4_676 ?
O2 Na2 Na1 119.3(6) . 3_776 ?
O2 Na2 O1W 89.9(7) . 4_575 ?
O3 Na2 S1 30.8(3) . . ?
O3 Na2 S2 100.2(8) . 2_655 ?
O3 Na2 S2 132.7(8) . 1_655 ?
O3 Na2 O8 64.5(5) . 2_655 ?
O3 Na2 C2 147.8(8) . 4_676 ?
O3 Na2 Na1 104.8(7) . 3_776 ?
O3 Na2 O1W 66.8(5) . 4_575 ?
O4 Na2 S1 110.1(8) 2_655 . ?
O4 Na2 S2 140.0(9) 2_655 1_655 ?
O4 Na2 S2 29.5(3) 2_655 2_655 ?
O4 Na2 O6 59.0(6) 2_655 2_655 ?
O4 Na2 O8 65.7(5) 2_655 2_655 ?
O4 Na2 O3 81.1(7) 2_655 . ?
O4 Na2 C2 103.4(7) 2_655 4_676 ?
O4 Na2 Na1 46.7(3) 2_655 3_776 ?
O4 Na2 O1W 95.1(8) 2_655 4_575 ?
C2 Na2 S2 61.0(4) 4_676 1_655 ?
C2 Na2 Na1 62.0(3) 4_676 3_776 ?
O9 Na2 S1 145.2(9) 4_676 . ?
O9 Na2 S2 76.4(7) 4_676 2_655 ?
O9 Na2 S2 70.2(6) 4_676 1_655 ?
O9 Na2 O6 77.7(7) 4_676 2_655 ?
O9 Na2 O8 89.8(5) 4_676 2_655 ?
O9 Na2 O3 154.0(8) 4_676 . ?
O9 Na2 O4 84.5(8) 4_676 2_655 ?
O9 Na2 C2 21.7(2) 4_676 4_676 ?
O9 Na2 Na1 50.5(4) 4_676 3_776 ?
O9 Na2 O1W 136.4(9) 4_676 4_575 ?
O1W Na2 S1 75.4(6) 4_575 . ?
O1W Na2 S2 82.2(6) 4_575 2_655 ?
O1W Na2 S2 83.7(5) 4_575 1_655 ?
O1W Na2 C2 142.3(8) 4_575 4_676 ?
O1W Na2 Na1 141.5(9) 4_575 3_776 ?

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 S2 O6 Na1 -152.3(6) 2_545 . . 3_666 ?
Gd1 S2 O6 Na2A 104.5(6) 2_545 . . 2_645 ?
Gd1 S2 O6 Na2 99.8(5) 2_545 . . 2_645 ?
Gd1 S2 O4 Gd1 -159.3(2) 2_545 . . . ?
Gd1 S2 O4 Na1 51.46(16) 2_545 . . 4_475 ?
Gd1 S2 O4 Na2A 124.5(3) 2_545 . . 1_455 ?
Gd1 S2 O4 Na2A -47.0(5) 2_545 . . 2_645 ?
Gd1 S2 O4 Na2 -41.2(5) 2_545 . . 2_645 ?
Gd1 S2 O5 Na1 -106.18(12) 2_545 . . 4_475 ?
Gd1 S2 O5 Na3 113.2(2) 2_545 . . . ?
Gd1 O8 C2 C1 -12.1(4) . . . . ?
Gd1 O8 C2 O9 167.4(3) . . . . ?
Gd1 O8 C2 Na2 -163.0(4) . . . 4_475 ?
Gd1 O7 C1 C2 1.4(5) . . . . ?
Gd1 O7 C1 O10 179.6(3) . . . . ?
O6 S2 O4 Gd1 -107.9(3) . . . . ?
O6 S2 O4 Na1 102.77(17) . . . 4_475 ?
O6 S2 O4 Na2A 4.3(5) . . . 2_645 ?
O6 S2 O4 Na2A 175.8(4) . . . 1_455 ?
O6 S2 O4 Na2 10.1(5) . . . 2_645 ?
O6 S2 O5 Gd1 1.75(17) . . . 2_545 ?
O6 S2 O5 Na1 -104.43(15) . . . 4_475 ?
O6 S2 O5 Na3 114.9(2) . . . . ?
O8 C2 C1 O7 7.5(5) . . . . ?
O8 C2 C1 O10 -170.8(3) . . . . ?
O8 C2 O9 Gd1 167.5(3) . . . 4_575 ?
O8 C2 O9 Na1 -50.6(5) . . . 2_645 ?
O8 C2 O9 Na2A 53.3(7) . . . 4_475 ?
O8 C2 O9 Na2 46.0(7) . . . 4_475 ?
O2 S1 O3 Gd1 -87.1(3) . . . 2_655 ?
O2 S1 O3 Na3 147.99(15) . . . 2 ?
O2 S1 O3 Na2A 12.6(4) . . . . ?
O2 S1 O3 Na2 5.0(4) . . . . ?
O2 S1 O1 Gd1 137.6(3) . . . . ?
O2 S1 O1 Na3 13.73(17) . . . 1_655 ?
O3 S1 O2 Na1 120.2(2) . . . . ?
O3 S1 O2 Na3 -120.40(15) . . . 1_655 ?
O3 S1 O2 Na2A -14.3(5) . . . . ?
O3 S1 O2 Na2 -5.8(5) . . . . ?
O3 S1 O1 Gd1 -113.2(4) . . . . ?
O3 S1 O1 Na3 122.89(15) . . . 1_655 ?
O7 C1 O10 Gd1 -179.6(3) . . . 4_575 ?
O7 C1 O10 Na3 52.1(6) . . . 4_675 ?
O1 S1 O2 Na1 -133.2(2) . . . . ?
O1 S1 O2 Na3 -13.79(17) . . . 1_655 ?
O1 S1 O2 Na2A 92.3(5) . . . . ?
O1 S1 O2 Na2 100.8(4) . . . . ?
O1 S1 O3 Gd1 165.8(3) . . . 2_655 ?
O1 S1 O3 Na3 40.97(19) . . . 2 ?
O1 S1 O3 Na2A -94.4(4) . . . . ?
O1 S1 O3 Na2 -102.1(4) . . . . ?
O4 S2 O6 Gd1 -108.99(15) . . . 2_545 ?
O4 S2 O6 Na1 98.7(5) . . . 3_666 ?
O4 S2 O6 Na2A -4.5(6) . . . 2_645 ?
O4 S2 O6 Na2 -9.2(5) . . . 2_645 ?
O4 S2 O5 Gd1 109.40(14) . . . 2_545 ?
O4 S2 O5 Na1 3.22(16) . . . 4_475 ?
O4 S2 O5 Na3 -137.4(2) . . . . ?
O5 S2 O6 Gd1 -1.85(18) . . . 2_545 ?
O5 S2 O6 Na1 -154.1(5) . . . 3_666 ?
O5 S2 O6 Na2A 102.6(6) . . . 2_645 ?
O5 S2 O6 Na2 97.9(5) . . . 2_645 ?
O5 S2 O4 Gd1 145.3(3) . . . . ?
O5 S2 O4 Na1 -3.99(19) . . . 4_475 ?
O5 S2 O4 Na2A -102.4(5) . . . 2_645 ?
O5 S2 O4 Na2A 69.0(4) . . . 1_455 ?
O5 S2 O4 Na2 -96.7(5) . . . 2_645 ?
C2 C1 O10 Gd1 -1.4(5) . . . 4_575 ?
C2 C1 O10 Na3 -129.8(3) . . . 4_675 ?
C1 C2 O9 Gd1 -13.0(5) . . . 4_575 ?
C1 C2 O9 Na1 128.9(3) . . . 2_645 ?
C1 C2 O9 Na2A -127.2(6) . . . 4_475 ?
C1 C2 O9 Na2 -134.5(6) . . . 4_475 ?
O9 C2 C1 O7 -172.1(3) . . . . ?
O9 C2 C1 O10 9.6(5) . . . . ?
Na1 S2 O6 Gd1 -63.37(13) 4_475 . . 2_545 ?
Na1 S2 O6 Na1 144.4(5) 4_475 . . 3_666 ?
Na1 S2 O6 Na2A 41.1(6) 4_475 . . 2_645 ?
Na1 S2 O6 Na2 36.4(5) 4_475 . . 2_645 ?
Na1 S2 O4 Gd1 149.3(4) 4_475 . . . ?
Na1 S2 O4 Na2A -98.4(5) 4_475 . . 2_645 ?
Na1 S2 O4 Na2A 73.0(4) 4_475 . . 1_455 ?
Na1 S2 O4 Na2 -92.7(5) 4_475 . . 2_645 ?
Na1 S2 O5 Gd1 106.18(12) 4_475 . . 2_545 ?
Na1 S2 O5 Na3 -140.6(2) 4_475 . . . ?
Na1 O8 C2 C1 123.0(3) 4_475 . . . ?
Na1 O8 C2 O9 -57.5(6) 4_475 . . . ?
Na1 O8 C2 Na2 -27.9(5) 4_475 . . 4_475 ?
Na3 S1 O2 Na1 -119.4(3) 1_655 . . . ?
Na3 S1 O2 Na2A 106.1(4) 1_655 . . . ?
Na3 S1 O2 Na2 114.6(4) 1_655 . . . ?
Na3 S1 O3 Gd1 -141.5(2) 1_655 . . 2_655 ?
Na3 S1 O3 Na3 93.59(15) 1_655 . . 2 ?
Na3 S1 O3 Na2A -41.8(4) 1_655 . . . ?
Na3 S1 O3 Na2 -49.4(4) 1_655 . . . ?
Na3 S1 O1 Gd1 123.9(4) 1_655 . . . ?
Na3 O7 C1 C2 -147.2(3) 2 . . . ?
Na3 O7 C1 O10 31.0(6) 2 . . . ?
Na2A S1 O2 Na1 134.5(5) . . . . ?
Na2A S1 O2 Na3 -106.1(4) . . . 1_655 ?
Na2A S1 O3 Gd1 -99.7(4) . . . 2_655 ?
Na2A S1 O3 Na3 135.4(4) . . . 2 ?
Na2A S1 O1 Gd1 -172.8(6) . . . . ?
Na2A S1 O1 Na3 63.3(5) . . . 1_655 ?
Na2A S2 O6 Gd1 -104.5(6) 2_645 . . 2_545 ?
Na2A S2 O6 Na1 103.3(8) 2_645 . . 3_666 ?
Na2A S2 O4 Gd1 76.3(4) 1_455 . . . ?
Na2A S2 O4 Gd1 -112.3(6) 2_645 . . . ?
Na2A S2 O4 Na1 -73.0(4) 1_455 . . 4_475 ?
Na2A S2 O4 Na1 98.4(5) 2_645 . . 4_475 ?
Na2A S2 O4 Na2A 171.5(3) 2_645 . . 1_455 ?
Na2A S2 O4 Na2A -171.5(3) 1_455 . . 2_645 ?
Na2A S2 O5 Gd1 53.8(4) 2_645 . . 2_545 ?
Na2A S2 O5 Gd1 173.4(5) 1_455 . . 2_545 ?
Na2A S2 O5 Na1 67.2(5) 1_455 . . 4_475 ?
Na2A S2 O5 Na1 -52.4(4) 2_645 . . 4_475 ?
Na2A S2 O5 Na3 -73.5(5) 1_455 . . . ?
Na2A S2 O5 Na3 166.9(4) 2_645 . . . ?
Na2 S1 O2 Na1 126.0(5) . . . . ?
Na2 S1 O2 Na3 -114.6(4) . . . 1_655 ?
Na2 S1 O3 Gd1 -92.1(5) . . . 2_655 ?
Na2 S1 O3 Na3 143.0(4) . . . 2 ?
Na2 S1 O1 Gd1 -174.0(6) . . . . ?
Na2 S1 O1 Na3 62.1(5) . . . 1_655 ?
Na2 S2 O6 Gd1 -99.8(5) 2_645 . . 2_545 ?
Na2 S2 O6 Na1 107.9(7) 2_645 . . 3_666 ?
Na2 S2 O4 Gd1 -118.0(6) 2_645 . . . ?
Na2 S2 O4 Gd1 70.6(4) 1_455 . . . ?
Na2 S2 O4 Na1 92.7(5) 2_645 . . 4_475 ?
Na2 S2 O4 Na1 -78.7(3) 1_455 . . 4_475 ?
Na2 S2 O4 Na2 -171.4(2) 1_455 . . 2_645 ?
Na2 S2 O5 Gd1 59.0(4) 2_645 . . 2_545 ?
Na2 S2 O5 Gd1 177.0(4) 1_455 . . 2_545 ?
Na2 S2 O5 Na1 70.8(4) 1_455 . . 4_475 ?
Na2 S2 O5 Na1 -47.2(4) 2_645 . . 4_475 ?
Na2 S2 O5 Na3 172.1(4) 2_645 . . . ?
Na2 S2 O5 Na3 -69.8(4) 1_455 . . . ?
Na2 O8 C2 C1 -119.2(7) 2_645 . . . ?
Na2 O8 C2 O9 60.3(8) 2_645 . . . ?
Na2 O8 C2 Na2 89.9(6) 2_645 . . 4_475 ?
Na2 C2 C1 O7 139.7(8) 4_475 . . . ?
Na2 C2 C1 O10 -38.7(9) 4_475 . . . ?
Na2 C2 O9 Gd1 121.5(6) 4_475 . . 4_575 ?
Na2 C2 O9 Na1 -96.6(5) 4_475 . . 2_645 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.470
_oxdiff_exptl_absorpt_empirical_full_min 0.666


# start Validation Reply Form
_vrf_PLAT430_jnb_rt_com2r_100k_auto 
;
PROBLEM: Short Inter D...A Contact  O3       ..O10      .       2.69 Ang.  
RESPONSE: This type of alert arises in the densely packed network structure. 
The short intermolecular O3...O10 contact (2.69 Ang.) involves symmetry-related 
molecules [1/2 - x, 2 - y, - z] and arises from the densely packed 3D 
[Na3Gd(SO3)2(C2O4)(H2O)] network structure. Atom O10 of oxalate anion acts as 
a hydrogen-bond acceptor in an O1W-H...O10 interaction, while O3 of sulfite 
is not a donor/acceptor. No missing hydrogen atoms or disorder are evident, 
and the geometry is reasonable. The contact is therefore considered acceptable.
;
_vrf_PLAT911_jnb_rt_com2r_100k_auto 
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600         31 Report
RESPONSE: This type of alert is caused by the geometry of our SCXRD measurement 
instrument; however, it has no effect on data validation or the accuracy of the 
refining result. 
;
_vrf_PLAT976_jnb_rt_com2r_100k_auto 
;
PROBLEM: Check Calcd Resid. Dens.  1.03Ang From O8      .      -0.41 eA-3  
RESPONSE: This type of alert arises due to a residual electron density (shadow) 
peak near O8 in the final difference Fourier map, which is caused by minor Fourier 
truncation effects. The feature is small, not chemically significant, and has no 
effect on the correctness or reliability of the refined structure.
;
_vrf_PLAT975_jnb_rt_com2r_100k_auto 
;
PROBLEM: Check Calcd Resid. Dens.  0.86Ang From O9      .       0.43 eA-3  
RESPONSE: This type of alert arises due to a residual electron density (shadow) 
peak near O9 in the final difference Fourier map, which is caused by minor Fourier 
truncation effects. The feature is small, not chemically significant, and has no 
effect on the correctness or reliability of the refined structure.
;
# end Validation Reply Form
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_jnb_rt_com1r_100k_auto
_database_code_depnum_ccdc_archive 'CCDC 2381272'
loop_
_audit_author_name
_audit_author_address
'Ranjay Kumar Tiwari'
;National Institute of Science Education and Research
India
;
_audit_update_record             
;
2026-05-13 deposited with the CCDC.	2026-05-18 downloaded from the CCDC.
;
_audit_creation_date             2026-05-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C2 H4 Gd Na O9 S'
_chemical_formula_sum            'C2 H4 Gd Na O9 S'
_chemical_formula_weight         384.35
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O Gd S Na'
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'
Na Na 0.0362 0.0249 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   6.6055(2)
_cell_length_b                   13.0769(5)
_cell_length_c                   8.8000(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.252(3)
_cell_angle_gamma                90
_cell_volume                     759.55(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5843
_cell_measurement_temperature    100.00(13)
_cell_measurement_theta_max      30.6800
_cell_measurement_theta_min      3.1200
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.093
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70641
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.44.85 (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.361
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.780
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8626
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.780
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.625
_diffrn_reflns_theta_min         3.086
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(13)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.780
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -70.00  21.00   0.50    7.98    --    5.36 -47.00  98.00  182
  2  ω    -10.00  81.00   0.50    7.98    --    5.36  47.00-112.00  182
  3  ω    -22.00  30.00   0.50    7.98    --    5.36  77.00   0.00  104
  4  ω    -70.00  21.00   0.50    7.98    --    5.36 -47.00  98.00  182
  5  ω    -19.00   9.00   0.50    7.98    --    5.36 -99.00 -90.00   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0184192000
_diffrn_orient_matrix_UB_12      -0.0302080000
_diffrn_orient_matrix_UB_13      -0.0649429000
_diffrn_orient_matrix_UB_21      0.1058548000
_diffrn_orient_matrix_UB_22      0.0039773000
_diffrn_orient_matrix_UB_23      0.0157793000
_diffrn_orient_matrix_UB_31      -0.0030160000
_diffrn_orient_matrix_UB_32      -0.0448453000
_diffrn_orient_matrix_UB_33      0.0451993000
_diffrn_oxdiff_digest_hkl        
;
43d1595566c80c4aa5592f347820fe4dcae673
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1628
_reflns_number_total             1834
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.44.85 (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.44.85 (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.44.85 (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.496
_refine_diff_density_min         -1.328
_refine_diff_density_rms         0.214
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         1834
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0247
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0393P)²+0.2885P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0604
_refine_ls_wR_factor_ref         0.0626
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 O2W-H2WA = O2W-H2WB
 0.82 with sigma of 0.02
 O1W-H1WB = O1W-H1WA
 0.82 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
Uanis(C1) = Uanis(C2)
Uanis(O5) = Uanis(O4) = Uanis(O7) = Uanis(O6)
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.75955(3) 0.41724(2) 0.72213(2) 0.00694(9) Uani 1 1 d . . . . .
S1 S 0.26288(13) 0.54166(8) 0.69991(11) 0.0084(2) Uani 1 1 d . . . . .
Na1 Na 1.2571(2) 0.28098(14) 0.77472(19) 0.0137(4) Uani 1 1 d . . . . .
O2W O 1.2274(5) 0.1073(2) 0.8876(4) 0.0137(6) Uani 1 1 d D . . . .
O4 O 0.5457(4) 0.2709(2) 0.6180(3) 0.0111(3) Uani 1 1 d . . . . .
O6 O 0.9561(4) 0.1610(2) 0.4420(3) 0.0111(3) Uani 1 1 d . . . . .
O1 O 0.4323(4) 0.4679(2) 0.6611(3) 0.0129(6) Uani 1 1 d . . . . .
O2 O 0.1946(4) 0.58874(19) 0.5479(4) 0.0112(6) Uani 1 1 d . . . . .
O3 O 0.0923(4) 0.4696(2) 0.7397(4) 0.0172(7) Uani 1 1 d . . . . .
O1W O 0.7328(5) 0.5391(2) 0.9266(4) 0.0136(6) Uani 1 1 d D . . . .
O7 O 0.5517(4) 0.1638(2) 0.4207(3) 0.0111(3) Uani 1 1 d . . . . .
O5 O 0.9497(4) 0.2628(2) 0.6461(3) 0.0111(3) Uani 1 1 d . . . . .
C2 C 0.6346(6) 0.2170(3) 0.5246(5) 0.0083(5) Uani 1 1 d . . . . .
C1 C 0.8681(6) 0.2132(3) 0.5388(5) 0.0083(5) Uani 1 1 d . . . . .
H2WB H 1.303(8) 0.099(4) 0.963(5) 0.027(16) Uiso 1 1 d D . . . .
H2WA H 1.116(4) 0.104(4) 0.922(6) 0.019(14) Uiso 1 1 d D . . . .
H1WB H 0.634(6) 0.565(4) 0.965(7) 0.031(17) Uiso 1 1 d D . . . .
H1WA H 0.824(8) 0.569(4) 0.974(8) 0.04(2) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 Na1 3.8114(16) 1_455 ?
Gd1 Na1 3.7510(15) . ?
Gd1 O2W 2.670(3) 2_756 ?
Gd1 O4 2.529(3) . ?
Gd1 O6 2.506(3) 4_566 ?
Gd1 O1 2.304(3) . ?
Gd1 O2 2.409(3) 3_666 ?
Gd1 O3 2.302(3) 1_655 ?
Gd1 O1W 2.415(3) . ?
Gd1 O7 2.500(3) 4_566 ?
Gd1 O5 2.483(3) . ?
S1 O1 1.526(3) . ?
S1 O2 1.524(3) . ?
S1 O3 1.520(3) . ?
Na1 O2W 2.489(4) . ?
Na1 O4 2.401(3) 1_655 ?
Na1 O6 2.631(3) 4_566 ?
Na1 O1 2.899(3) 1_655 ?
Na1 O3 2.709(3) 1_655 ?
Na1 O7 2.400(3) 4_666 ?
Na1 O5 2.297(3) . ?
O2W H2WB 0.82(2) . ?
O2W H2WA 0.81(2) . ?
O4 C2 1.246(5) . ?
O6 C1 1.252(5) . ?
O1W H1WB 0.82(2) . ?
O1W H1WA 0.82(2) . ?
O7 C2 1.258(5) . ?
O5 C1 1.251(5) . ?
C2 C1 1.544(5) . ?

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
Na1 Gd1 Na1 121.73(5) . 1_455 ?
O2W Gd1 Na1 121.33(7) 2_756 1_455 ?
O2W Gd1 Na1 116.51(7) 2_756 . ?
O4 Gd1 Na1 38.15(7) . 1_455 ?
O4 Gd1 Na1 99.17(7) . . ?
O4 Gd1 O2W 126.81(9) . 2_756 ?
O6 Gd1 Na1 98.20(7) 4_566 1_455 ?
O6 Gd1 Na1 44.42(7) 4_566 . ?
O6 Gd1 O2W 129.53(9) 4_566 2_756 ?
O6 Gd1 O4 103.65(9) 4_566 . ?
O1 Gd1 Na1 49.40(8) . 1_455 ?
O1 Gd1 Na1 167.09(8) . . ?
O1 Gd1 O2W 72.02(10) . 2_756 ?
O1 Gd1 O4 68.13(9) . . ?
O1 Gd1 O6 138.62(10) . 4_566 ?
O1 Gd1 O2 86.13(10) . 3_666 ?
O1 Gd1 O1W 83.60(10) . . ?
O1 Gd1 O7 75.45(10) . 4_566 ?
O1 Gd1 O5 130.60(9) . . ?
O2 Gd1 Na1 87.87(7) 3_666 . ?
O2 Gd1 Na1 104.38(7) 3_666 1_455 ?
O2 Gd1 O2W 70.50(9) 3_666 2_756 ?
O2 Gd1 O4 73.01(9) 3_666 . ?
O2 Gd1 O6 131.84(10) 3_666 4_566 ?
O2 Gd1 O1W 140.55(10) 3_666 . ?
O2 Gd1 O7 140.31(9) 3_666 4_566 ?
O2 Gd1 O5 67.88(9) 3_666 . ?
O3 Gd1 Na1 45.83(8) 1_655 . ?
O3 Gd1 Na1 164.77(8) 1_655 1_455 ?
O3 Gd1 O2W 72.72(10) 1_655 2_756 ?
O3 Gd1 O4 140.14(10) 1_655 . ?
O3 Gd1 O6 66.74(10) 1_655 4_566 ?
O3 Gd1 O1 144.58(11) 1_655 . ?
O3 Gd1 O2 85.35(11) 1_655 3_666 ?
O3 Gd1 O1W 81.47(11) 1_655 . ?
O3 Gd1 O7 128.95(10) 1_655 4_566 ?
O3 Gd1 O5 76.58(10) 1_655 . ?
O1W Gd1 Na1 97.37(8) . 1_455 ?
O1W Gd1 Na1 108.11(8) . . ?
O1W Gd1 O2W 70.09(10) . 2_756 ?
O1W Gd1 O4 135.49(10) . . ?
O1W Gd1 O6 75.23(10) . 4_566 ?
O1W Gd1 O7 72.59(10) . 4_566 ?
O1W Gd1 O5 142.14(10) . . ?
O7 Gd1 Na1 38.01(7) 4_566 1_455 ?
O7 Gd1 Na1 102.41(7) 4_566 . ?
O7 Gd1 O2W 132.39(9) 4_566 2_756 ?
O7 Gd1 O4 67.56(9) 4_566 . ?
O7 Gd1 O6 64.50(9) 4_566 4_566 ?
O5 Gd1 Na1 96.02(7) . 1_455 ?
O5 Gd1 Na1 36.58(7) . . ?
O5 Gd1 O2W 129.48(10) . 2_756 ?
O5 Gd1 O4 64.43(9) . . ?
O5 Gd1 O6 67.89(9) . 4_566 ?
O5 Gd1 O7 98.10(9) . 4_566 ?
O2 S1 O1 104.67(17) . . ?
O3 S1 O1 102.48(18) . . ?
O3 S1 O2 104.83(16) . . ?
Gd1 Na1 Gd1 121.73(5) . 1_655 ?
O2W Na1 Gd1 113.59(9) . . ?
O2W Na1 Gd1 123.88(9) . 1_655 ?
O2W Na1 O6 88.10(11) . 4_566 ?
O2W Na1 O1 160.99(11) . 1_655 ?
O2W Na1 O3 146.99(12) . 1_655 ?
O4 Na1 Gd1 131.84(9) 1_655 . ?
O4 Na1 Gd1 40.60(7) 1_655 1_655 ?
O4 Na1 O2W 104.83(12) 1_655 . ?
O4 Na1 O6 166.38(12) 1_655 4_566 ?
O4 Na1 O1 60.74(9) 1_655 1_655 ?
O4 Na1 O3 108.01(11) 1_655 1_655 ?
O6 Na1 Gd1 127.86(8) 4_566 1_655 ?
O6 Na1 Gd1 41.80(6) 4_566 . ?
O6 Na1 O1 105.69(10) 4_566 1_655 ?
O6 Na1 O3 59.48(10) 4_566 1_655 ?
O1 Na1 Gd1 37.11(6) 1_655 1_655 ?
O1 Na1 Gd1 85.22(7) 1_655 . ?
O3 Na1 Gd1 84.74(7) 1_655 1_655 ?
O3 Na1 Gd1 37.56(6) 1_655 . ?
O3 Na1 O1 49.99(9) 1_655 1_655 ?
O7 Na1 Gd1 39.89(7) 4_666 1_655 ?
O7 Na1 Gd1 127.68(9) 4_666 . ?
O7 Na1 O2W 97.80(11) 4_666 . ?
O7 Na1 O4 71.24(10) 4_666 1_655 ?
O7 Na1 O6 103.21(11) 4_666 4_566 ?
O7 Na1 O1 66.71(9) 4_666 1_655 ?
O7 Na1 O3 95.78(11) 4_666 1_655 ?
O5 Na1 Gd1 138.19(10) . 1_655 ?
O5 Na1 Gd1 40.12(7) . . ?
O5 Na1 O2W 91.17(11) . . ?
O5 Na1 O4 114.69(12) . 1_655 ?
O5 Na1 O6 68.46(10) . 4_566 ?
O5 Na1 O1 105.92(11) . 1_655 ?
O5 Na1 O3 72.22(10) . 1_655 ?
O5 Na1 O7 167.64(13) . 4_666 ?
Gd1 O2W H2WB 98(4) 2_746 . ?
Gd1 O2W H2WA 98(4) 2_746 . ?
Na1 O2W Gd1 134.50(14) . 2_746 ?
Na1 O2W H2WB 112(4) . . ?
Na1 O2W H2WA 106(4) . . ?
H2WB O2W H2WA 103(6) . . ?
Na1 O4 Gd1 101.24(11) 1_455 . ?
C2 O4 Gd1 113.3(2) . . ?
C2 O4 Na1 144.6(3) . 1_455 ?
Gd1 O6 Na1 93.78(10) 4_565 4_565 ?
C1 O6 Gd1 120.5(2) . 4_565 ?
C1 O6 Na1 127.2(2) . 4_565 ?
Gd1 O1 Na1 93.49(10) . 1_455 ?
S1 O1 Gd1 144.98(17) . . ?
S1 O1 Na1 98.60(14) . 1_455 ?
S1 O2 Gd1 143.92(17) . 3_666 ?
Gd1 O3 Na1 96.61(11) 1_455 1_455 ?
S1 O3 Gd1 152.06(17) . 1_455 ?
S1 O3 Na1 107.03(15) . 1_455 ?
Gd1 O1W H1WB 131(4) . . ?
Gd1 O1W H1WA 128(6) . . ?
H1WB O1W H1WA 100(7) . . ?
Na1 O7 Gd1 102.10(11) 4_465 4_565 ?
C2 O7 Gd1 120.5(2) . 4_565 ?
C2 O7 Na1 122.9(2) . 4_465 ?
Na1 O5 Gd1 103.30(11) . . ?
C1 O5 Gd1 114.7(2) . . ?
C1 O5 Na1 140.5(3) . . ?
O4 C2 O7 126.1(4) . . ?
O4 C2 C1 117.4(3) . . ?
O7 C2 C1 116.4(3) . . ?
O6 C1 C2 116.9(3) . . ?
O5 C1 O6 126.8(4) . . ?
O5 C1 C2 116.3(3) . . ?

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 O4 C2 O7 -154.6(3) . . . . ?
Gd1 O4 C2 C1 26.6(4) . . . . ?
Gd1 O6 C1 O5 -173.8(3) 4_565 . . . ?
Gd1 O6 C1 C2 6.0(4) 4_565 . . . ?
Gd1 O7 C2 O4 170.7(3) 4_565 . . . ?
Gd1 O7 C2 C1 -10.5(4) 4_565 . . . ?
Gd1 O5 C1 O6 149.8(3) . . . . ?
Gd1 O5 C1 C2 -30.0(4) . . . . ?
Na1 O4 C2 O7 38.8(7) 1_455 . . . ?
Na1 O4 C2 C1 -140.0(3) 1_455 . . . ?
Na1 O6 C1 O5 -50.9(5) 4_565 . . . ?
Na1 O6 C1 C2 128.9(3) 4_565 . . . ?
Na1 O7 C2 O4 38.5(5) 4_465 . . . ?
Na1 O7 C2 C1 -142.7(3) 4_465 . . . ?
Na1 O5 C1 O6 -13.3(7) . . . . ?
Na1 O5 C1 C2 166.9(3) . . . . ?
O4 C2 C1 O6 -178.2(4) . . . . ?
O4 C2 C1 O5 1.7(5) . . . . ?
O1 S1 O2 Gd1 5.0(3) . . . 3_666 ?
O1 S1 O3 Gd1 -133.1(4) . . . 1_455 ?
O1 S1 O3 Na1 13.41(18) . . . 1_455 ?
O2 S1 O1 Gd1 129.8(3) . . . . ?
O2 S1 O1 Na1 -121.30(14) . . . 1_455 ?
O2 S1 O3 Gd1 -24.1(5) . . . 1_455 ?
O2 S1 O3 Na1 122.49(15) . . . 1_455 ?
O3 S1 O1 Gd1 -120.9(3) . . . . ?
O3 S1 O1 Na1 -12.09(16) . . . 1_455 ?
O3 S1 O2 Gd1 -102.5(3) . . . 3_666 ?
O7 C2 C1 O6 3.0(5) . . . . ?
O7 C2 C1 O5 -177.2(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.483
_oxdiff_exptl_absorpt_empirical_full_min 0.561


# start Validation Reply Form
_vrf_PLAT430_jnb_rt_com1r_100k_auto 
;
PROBLEM: Short Inter D...A Contact  O3       ..O6       .       2.65 Ang.  
RESPONSE: This type of alert arises in the densely packed network structure. 
The short intermolecular O3...O6 contact (2.65 Ang.) involves symmetry-related 
molecules [-1 + x, 1/2 - y, 1/2 + z] and arises from the densely packed 3D 
[NaGd(SO3)(C2O4)(H2O)2] network structure. Atom O6 of oxalate anion acts as 
a hydrogen-bond acceptor in an O1W-H...O6 interaction, while O3 of sulfite 
is not a donor/acceptor. No missing hydrogen atoms or disorder are evident, 
and the geometry is reasonable. The contact is therefore considered acceptable.
;
_vrf_PLAT250_jnb_rt_com1r_100k_auto 
;
PROBLEM: Large U3/U1 Ratio for <U(i,j)> Tensor(Resd    1)        2.3 Note  
RESPONSE: The comparatively large U3/U1 ratio observed for the anisotropic 
displacement tensor of residue 1 is attributed to enhanced anisotropic thermal 
motion along one principal axis. The displacement ellipsoids were carefully 
examined and found to be chemically reasonable, and no significant residual 
electron density indicative of unresolved disorder was detected in this region. 
Accordingly, no additional disorder model or refinement restraints were 
considered necessary.
;
_vrf_PLAT911_jnb_rt_com1r_100k_auto 
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600         15 Report
RESPONSE:  This type of alert is caused by the geometry of our SCXRD measurement 
instrument; however, it has no effect on data validation or the accuracy of the 
refining result.
;
_vrf_PLAT973_jnb_rt_com1r_100k_auto 
;
PROBLEM: Check Calcd Positive Resid. Density on       Gd1       1.14 eA-3  
RESPONSE: This type of alert is caused by a positive residual electron density 
(shadow) peak near Gd1 in the final difference Fourier map, which results from 
Fourier truncation and heavy-atom effects associated with Gd1.  
;
_vrf_PLAT975_jnb_rt_com1r_100k_auto 
;
PROBLEM: Check Calcd Resid. Dens.  0.94Ang From O1      .       0.91 eA-3  
RESPONSE: This type of alert arises due to a residual electron density (shadow) 
peak near O1 in the final difference Fourier map, which is caused by minor Fourier 
truncation effects. The feature is small, not chemically significant, and has no 
effect on the correctness or reliability of the refined structure.
;
# end Validation Reply Form

_exptl_crystal_preparation       'Magnetic properties'
