#------------------------------------------------------------------------------
#$Date: 2019-11-17 13:04:00 +0200 (Sun, 17 Nov 2019) $
#$Revision: 230033 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/74/7047454.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_7047454
loop_
_publ_author_name
'Zouzou, Amina'
'Beghidja, Adel'
'Long, Jérôme'
'Beghidja, Chahrazed'
'Gándara, Felipe'
'Guari, Yannick'
'Larionova, Joulia'
_publ_section_title
;
 Synthesis, structure and magnetic investigations of dinuclear lanthanide
 complexes based on 2-ethoxycinnamate.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13647
_journal_page_last               13656
_journal_paper_doi               10.1039/c8dt03020k
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C35.35 H40.3 Gd N0.35 O11 S0.65'
_chemical_formula_sum            'C35.35 H40.3 Gd N0.35 O11 S0.65'
_chemical_formula_weight         824.17
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2018-06-16
_audit_creation_method
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-06-21 deposited with the CCDC.
2018-09-05 downloaded from the CCDC.
;
_cell_angle_alpha                110.47(3)
_cell_angle_beta                 103.78(2)
_cell_angle_gamma                95.51(3)
_cell_formula_units_Z            2
_cell_length_a                   8.544(7)
_cell_length_b                   14.813(14)
_cell_length_c                   16.466(16)
_cell_measurement_reflns_used    7518
_cell_measurement_temperature    250.1
_cell_measurement_theta_max      65.278
_cell_measurement_theta_min      3.020
_cell_volume                     1859(3)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      250.1
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0853
_diffrn_reflns_av_unetI/netI     0.0855
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20718
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        63.690
_diffrn_reflns_theta_max         63.690
_diffrn_reflns_theta_min         2.995
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    12.354
_exptl_absorpt_correction_T_max  0.6603
_exptl_absorpt_correction_T_min  0.3971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1172 before and 0.0765 after correction.
The Ratio of minimum to maximum transmission is 0.6014.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_description       block
_exptl_crystal_F_000             834
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.093
_refine_diff_density_min         -0.792
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         6008
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0491
_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)+(0.0807P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1272
_refine_ls_wR_factor_ref         0.1379
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4920
_reflns_number_total             6008
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt03020k2.cif
_cod_data_source_block           EM44
_cod_depositor_comments
'Adding full bibliography for 7047449--7047454.cif.'
_cod_original_formula_sum        'C35.35 H40.30 Gd N0.35 O11 S0.65'
_cod_database_code               7047454
_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   0.371
_shelx_estimated_absorpt_t_min   0.259
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C37) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C12) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: S1(0.65) N1(0.35) C36(0.35) H36(0.35) H35A(0.65) H35B(0.65)
 H35C(0.65) C37(0.35) H37A(0.35) H37B(0.35) H37C(0.35) C34(0.65) H34A(0.65)
 H34B(0.65) H34C(0.65)
4.a Rotating group:
 O1W(H1WA,H1WB)
4.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C21(H21A,H21B), C32(H32A,H32B)
4.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C13(H13), C14(H14), C16(H16),
 C17(H17), C18(H18), C19(H19), C24(H24), C25(H25), C27(H27), C28(H28), C29(H29),
  C30(H30), C36(H36)
4.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C22(H22A,H22B,H22C), C33(H33A,H33B,H33C), C35(H35A,H35B,
 H35C), C37(H37A,H37B,H37C), C34(H34A,H34B,H34C)
;
_olex2_submission_original_sample_id EM44
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.63195(4) 0.90903(3) 0.42245(3) 0.02343(14) Uani 1 1 d . . . . .
S1 S 0.9323(5) 0.7639(3) 0.4646(2) 0.0480(8) Uani 0.65 1 d . . P A 1
O1 O 0.6698(6) 0.7931(4) 0.2794(3) 0.0410(13) Uani 1 1 d . . . . .
O1W O 0.8245(6) 1.0496(4) 0.5381(3) 0.0371(12) Uani 1 1 d . . . . .
H1WA H 0.903029 1.032827 0.574617 0.056 Uiso 1 1 d GR . . . .
H1WB H 0.776621 1.086789 0.577714 0.056 Uiso 1 1 d GR . . . .
O2 O 0.8591(6) 0.9282(3) 0.3613(3) 0.0320(11) Uani 1 1 d . . . . .
O3 O 0.7752(7) 0.5824(4) -0.0131(4) 0.0482(14) Uani 1 1 d . . . . .
O4 O 0.4991(6) 0.7439(4) 0.4028(4) 0.0423(13) Uani 1 1 d . . . . .
O5 O 0.3385(5) 0.8340(3) 0.3553(3) 0.0307(10) Uani 1 1 d . . . . .
O6 O 0.2834(8) 0.4076(4) 0.3319(5) 0.0639(18) Uani 1 1 d . . . . .
O7 O 0.4712(6) 1.0101(4) 0.6846(4) 0.0394(12) Uani 1 1 d . . . . .
O8 O 0.5242(6) 0.9489(3) 0.5545(3) 0.0306(11) Uani 1 1 d . . . . .
O9 O 0.7895(7) 0.8773(4) 0.9038(4) 0.0525(15) Uani 1 1 d . . . . .
O10 O 0.8393(6) 0.8420(4) 0.4976(4) 0.0407(12) Uani 1 1 d . . . . .
N1 N 0.993(3) 0.7291(18) 0.5189(15) 0.053(6) Uani 0.35 1 d . . P A 2
C1 C 0.8056(8) 0.8454(5) 0.2934(5) 0.0314(16) Uani 1 1 d . . . . .
C2 C 0.9148(9) 0.8163(5) 0.2325(5) 0.0333(16) Uani 1 1 d . . . . .
H2 H 1.015209 0.859278 0.248110 0.040 Uiso 1 1 calc R . . . .
C3 C 0.8797(9) 0.7346(5) 0.1587(5) 0.0319(16) Uani 1 1 d . . . . .
H3 H 0.778592 0.691709 0.141837 0.038 Uiso 1 1 calc R . . . .
C4 C 0.9919(9) 0.7072(5) 0.1010(5) 0.0319(16) Uani 1 1 d . . . . .
C5 C 1.1550(10) 0.7580(7) 0.1314(5) 0.0431(19) Uani 1 1 d . . . . .
H5 H 1.194347 0.807890 0.189692 0.052 Uiso 1 1 calc R . . . .
C6 C 1.2591(12) 0.7368(8) 0.0780(7) 0.059(2) Uani 1 1 d . . . . .
H6 H 1.367867 0.772178 0.099130 0.070 Uiso 1 1 calc R . . . .
C7 C 1.1999(13) 0.6616(7) -0.0082(6) 0.059(3) Uani 1 1 d . . . . .
H7 H 1.270028 0.645919 -0.045113 0.070 Uiso 1 1 calc R . . . .
C8 C 1.0407(11) 0.6103(7) -0.0396(6) 0.048(2) Uani 1 1 d . . . . .
H8 H 1.002341 0.560990 -0.098252 0.058 Uiso 1 1 calc R . . . .
C9 C 0.9363(10) 0.6305(6) 0.0140(5) 0.0388(18) Uani 1 1 d . . . . .
C10 C 0.7122(12) 0.5074(7) -0.1044(6) 0.058(2) Uani 1 1 d . . . . .
H10A H 0.779849 0.456914 -0.112516 0.069 Uiso 1 1 calc R . . . .
H10B H 0.715608 0.536831 -0.148941 0.069 Uiso 1 1 calc R . . . .
C11 C 0.5382(12) 0.4622(7) -0.1178(7) 0.070(3) Uani 1 1 d . . . . .
H11A H 0.496307 0.409115 -0.177072 0.105 Uiso 1 1 calc GR . . . .
H11B H 0.470659 0.511708 -0.113767 0.105 Uiso 1 1 calc GR . . . .
H11C H 0.535272 0.436568 -0.071361 0.105 Uiso 1 1 calc GR . . . .
C12 C 0.3590(8) 0.7528(5) 0.3641(4) 0.0272(15) Uani 1 1 d . U . . .
C13 C 0.2133(9) 0.6724(5) 0.3284(5) 0.0339(16) Uani 1 1 d . . . . .
H13 H 0.110479 0.682282 0.300447 0.041 Uiso 1 1 calc R . . . .
C14 C 0.2259(9) 0.5854(5) 0.3353(5) 0.0356(17) Uani 1 1 d . . . . .
H14 H 0.330260 0.577187 0.363001 0.043 Uiso 1 1 calc R . . . .
C15 C 0.0859(10) 0.5014(6) 0.3022(5) 0.0399(18) Uani 1 1 d . . . . .
C16 C -0.0783(10) 0.5063(6) 0.2730(5) 0.0419(19) Uani 1 1 d . . . . .
H16 H -0.103921 0.566427 0.272271 0.050 Uiso 1 1 calc R . . . .
C17 C -0.2047(11) 0.4280(7) 0.2450(6) 0.051(2) Uani 1 1 d . . . . .
H17 H -0.314699 0.434810 0.228282 0.062 Uiso 1 1 calc R . . . .
C18 C -0.1656(12) 0.3364(7) 0.2421(6) 0.056(2) Uani 1 1 d . . . . .
H18 H -0.250649 0.281614 0.222548 0.067 Uiso 1 1 calc R . . . .
C19 C -0.0025(11) 0.3264(6) 0.2677(6) 0.052(2) Uani 1 1 d . . . . .
H19 H 0.022919 0.264766 0.262823 0.062 Uiso 1 1 calc R . . . .
C20 C 0.1233(11) 0.4101(6) 0.3010(6) 0.0437(19) Uani 1 1 d . . . . .
C21 C 0.3335(14) 0.3169(7) 0.3262(9) 0.074(3) Uani 1 1 d . . . . .
H21A H 0.319544 0.275415 0.262754 0.089 Uiso 1 1 calc R . . . .
H21B H 0.265404 0.281751 0.350128 0.089 Uiso 1 1 calc R . . . .
C22 C 0.5118(16) 0.3381(12) 0.3805(12) 0.121(6) Uani 1 1 d . . . . .
H22A H 0.578873 0.371309 0.355391 0.181 Uiso 1 1 calc GR . . . .
H22B H 0.546088 0.276850 0.377854 0.181 Uiso 1 1 calc GR . . . .
H22C H 0.525009 0.379791 0.442993 0.181 Uiso 1 1 calc GR . . . .
C23 C 0.5606(8) 0.9649(5) 0.6390(5) 0.0293(15) Uani 1 1 d . . . . .
C24 C 0.7106(10) 0.9385(5) 0.6817(5) 0.0384(18) Uani 1 1 d . . . . .
H24 H 0.777454 0.911655 0.645338 0.046 Uiso 1 1 calc R . . . .
C25 C 0.7594(10) 0.9497(5) 0.7690(5) 0.0383(17) Uani 1 1 d . . . . .
H25 H 0.685938 0.968439 0.803344 0.046 Uiso 1 1 calc R . . . .
C26 C 0.9212(10) 0.9348(6) 0.8155(5) 0.0420(18) Uani 1 1 d . . . . .
C27 C 1.0621(11) 0.9541(6) 0.7912(6) 0.054(2) Uani 1 1 d . . . . .
H27 H 1.054579 0.973953 0.742266 0.065 Uiso 1 1 calc R . . . .
C28 C 1.2138(14) 0.9444(8) 0.8379(8) 0.072(3) Uani 1 1 d . . . . .
H28 H 1.307257 0.957762 0.820169 0.086 Uiso 1 1 calc R . . . .
C29 C 1.2291(13) 0.9157(8) 0.9091(8) 0.069(3) Uani 1 1 d . . . . .
H29 H 1.332934 0.911595 0.941583 0.082 Uiso 1 1 calc R . . . .
C30 C 1.0870(13) 0.8922(7) 0.9340(7) 0.063(3) Uani 1 1 d . . . . .
H30 H 1.095613 0.870951 0.982112 0.075 Uiso 1 1 calc R . . . .
C31 C 0.9335(12) 0.9010(6) 0.8861(6) 0.049(2) Uani 1 1 d . . . . .
C32 C 0.7940(12) 0.8286(7) 0.9657(6) 0.058(2) Uani 1 1 d . . . . .
H32A H 0.856465 0.874087 1.027208 0.069 Uiso 1 1 calc R . . . .
H32B H 0.848505 0.772491 0.948503 0.069 Uiso 1 1 calc R . . . .
C33 C 0.6233(17) 0.7942(10) 0.9633(10) 0.099(4) Uani 1 1 d . . . . .
H33A H 0.557725 0.757282 0.900987 0.148 Uiso 1 1 calc GR . . . .
H33B H 0.576213 0.850480 0.989910 0.148 Uiso 1 1 calc GR . . . .
H33C H 0.624370 0.752471 0.997464 0.148 Uiso 1 1 calc GR . . . .
C36 C 0.856(4) 0.7546(19) 0.4858(19) 0.054(8) Uani 0.35 1 d . . P A 2
H36 H 0.763806 0.704140 0.450637 0.065 Uiso 0.35 1 calc R . P A 2
C35 C 1.1276(13) 0.7937(9) 0.5641(8) 0.073(3) Uani 1 1 d . . . . .
H35A H 1.187831 0.859161 0.579197 0.110 Uiso 0.65 1 calc GR . P A 1
H35B H 1.196295 0.746156 0.546902 0.110 Uiso 0.65 1 calc GR . P A 1
H35C H 1.096902 0.790887 0.616355 0.110 Uiso 0.65 1 calc GR . P A 1
C37 C 1.006(3) 0.6279(19) 0.5076(18) 0.055(6) Uani 0.35 1 d . U P A 2
H37A H 1.090807 0.609037 0.478778 0.082 Uiso 0.35 1 calc GR . P A 2
H37B H 0.901553 0.584323 0.470121 0.082 Uiso 0.35 1 calc GR . P A 2
H37C H 1.033864 0.623303 0.566501 0.082 Uiso 0.35 1 calc GR . P A 2
C34 C 0.825(2) 0.6559(10) 0.4676(13) 0.077(5) Uani 0.65 1 d . . P A 1
H34A H 0.813241 0.669938 0.527678 0.115 Uiso 0.65 1 calc GR . P A 1
H34B H 0.886930 0.603714 0.453167 0.115 Uiso 0.65 1 calc GR . P A 1
H34C H 0.717395 0.635340 0.423550 0.115 Uiso 0.65 1 calc GR . P A 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -8.8380 11.9157 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Gd1 O7 78.98(19) . 2_676
O1 Gd1 O8 129.12(17) . 2_676
O1 Gd1 C23 102.8(2) . 2_676
O1W Gd1 O1 128.00(16) . .
O1W Gd1 O2 75.14(17) . .
O1W Gd1 O4 138.76(19) . .
O1W Gd1 O5 143.86(16) . .
O1W Gd1 O7 97.18(19) . 2_676
O1W Gd1 O8 74.94(17) . .
O1W Gd1 O8 74.71(17) . 2_676
O1W Gd1 O10 75.16(19) . .
O1W Gd1 C23 90.6(2) . 2_676
O2 Gd1 O1 53.34(16) . .
O2 Gd1 O4 120.39(17) . .
O2 Gd1 O5 134.34(16) . .
O2 Gd1 O7 76.62(17) . 2_676
O2 Gd1 O8 148.96(16) . .
O2 Gd1 O8 113.93(16) . 2_676
O2 Gd1 C23 99.17(18) . 2_676
O4 Gd1 O1 74.37(18) . .
O4 Gd1 O7 122.82(18) . 2_676
O4 Gd1 O8 121.13(17) . 2_676
O4 Gd1 C23 120.39(19) . 2_676
O5 Gd1 O1 86.05(16) . .
O5 Gd1 O4 53.08(16) . .
O5 Gd1 O7 75.71(17) . 2_676
O5 Gd1 O8 76.43(16) . .
O5 Gd1 O8 73.50(16) . 2_676
O5 Gd1 C23 67.31(18) . 2_676
O7 Gd1 O8 51.22(15) 2_676 2_676
O7 Gd1 C23 26.04(18) 2_676 2_676
O8 Gd1 O1 153.10(17) . .
O8 Gd1 O4 78.78(17) . .
O8 Gd1 O7 115.25(16) . 2_676
O8 Gd1 O8 65.17(17) . 2_676
O8 Gd1 C23 89.22(19) . 2_676
O8 Gd1 C23 26.31(18) 2_676 2_676
O10 Gd1 O1 85.15(19) . .
O10 Gd1 O2 75.88(18) . .
O10 Gd1 O4 72.99(19) . .
O10 Gd1 O5 125.71(17) . .
O10 Gd1 O7 152.49(17) . 2_676
O10 Gd1 O8 88.67(18) . .
O10 Gd1 O8 144.23(17) . 2_676
O10 Gd1 C23 165.70(19) . 2_676
O10 S1 C35 104.8(5) . .
O10 S1 C34 105.4(6) . .
C34 S1 C35 100.2(8) . .
C1 O1 Gd1 91.4(4) . .
C1 O2 Gd1 94.0(4) . .
C9 O3 C10 117.4(6) . .
C12 O4 Gd1 93.3(4) . .
C12 O5 Gd1 93.5(4) . .
C20 O6 C21 120.6(7) . .
C23 O7 Gd1 94.2(4) . 2_676
Gd1 O8 Gd1 114.83(17) . 2_676
C23 O8 Gd1 144.1(4) . .
C23 O8 Gd1 91.1(4) . 2_676
C31 O9 C32 117.7(7) . .
S1 O10 Gd1 133.5(3) . .
C36 O10 Gd1 132.6(16) . .
C36 N1 C37 124(3) . .
C35 N1 C36 121(2) . .
C35 N1 C37 115.2(19) . .
O1 C1 O2 121.0(6) . .
O1 C1 C2 122.8(7) . .
O2 C1 C2 116.1(6) . .
C3 C2 C1 124.9(7) . .
C2 C3 C4 123.5(7) . .
C5 C4 C3 120.6(7) . .
C5 C4 C9 118.3(7) . .
C9 C4 C3 121.1(7) . .
C6 C5 C4 121.7(8) . .
C5 C6 C7 118.7(9) . .
C8 C7 C6 120.8(8) . .
C7 C8 C9 120.7(8) . .
O3 C9 C4 116.4(6) . .
O3 C9 C8 123.9(7) . .
C8 C9 C4 119.7(8) . .
O3 C10 C11 108.3(8) . .
O4 C12 O5 120.0(6) . .
O4 C12 C13 122.2(6) . .
O5 C12 C13 117.8(6) . .
C14 C13 C12 120.9(7) . .
C13 C14 C15 124.4(7) . .
C16 C15 C14 124.7(7) . .
C16 C15 C20 117.9(7) . .
C20 C15 C14 117.4(8) . .
C17 C16 C15 123.2(8) . .
C16 C17 C18 118.3(9) . .
C19 C18 C17 120.9(8) . .
C18 C19 C20 119.0(8) . .
O6 C20 C15 116.8(7) . .
O6 C20 C19 122.6(8) . .
C19 C20 C15 120.5(8) . .
O6 C21 C22 109.0(9) . .
O7 C23 O8 118.4(6) . .
O7 C23 C24 122.0(7) . .
O8 C23 C24 119.5(7) . .
C25 C24 C23 124.8(7) . .
C24 C25 C26 124.9(8) . .
C27 C26 C25 121.6(7) . .
C27 C26 C31 118.7(8) . .
C31 C26 C25 119.7(8) . .
C28 C27 C26 121.1(9) . .
C29 C28 C27 121.0(11) . .
C28 C29 C30 119.5(9) . .
C31 C30 C29 119.4(9) . .
O9 C31 C26 116.5(8) . .
O9 C31 C30 123.3(8) . .
C30 C31 C26 120.2(9) . .
O9 C32 C33 109.1(8) . .
O10 C36 N1 125(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O1 2.498(5) .
Gd1 O1W 2.397(5) .
Gd1 O2 2.426(5) .
Gd1 O4 2.473(5) .
Gd1 O5 2.455(5) .
Gd1 O7 2.501(5) 2_676
Gd1 O8 2.467(5) .
Gd1 O8 2.563(5) 2_676
Gd1 O10 2.410(5) .
Gd1 C23 2.887(7) 2_676
S1 O10 1.486(6) .
S1 C35 1.927(11) .
S1 C34 1.788(16) .
O1 C1 1.255(9) .
O2 C1 1.285(8) .
O3 C9 1.377(10) .
O3 C10 1.454(9) .
O4 C12 1.258(9) .
O5 C12 1.285(8) .
O6 C20 1.350(11) .
O6 C21 1.428(11) .
O7 C23 1.270(9) .
O8 C23 1.280(8) .
O9 C31 1.372(11) .
O9 C32 1.435(9) .
O10 C36 1.27(3) .
N1 C36 1.31(4) .
N1 C35 1.30(3) .
N1 C37 1.46(3) .
C1 C2 1.511(9) .
C2 C3 1.326(10) .
C3 C4 1.492(9) .
C4 C5 1.400(11) .
C4 C9 1.416(10) .
C5 C6 1.377(11) .
C6 C7 1.399(13) .
C7 C8 1.374(13) .
C8 C9 1.380(11) .
C10 C11 1.502(14) .
C12 C13 1.480(9) .
C13 C14 1.346(10) .
C14 C15 1.484(10) .
C15 C16 1.389(12) .
C15 C20 1.413(11) .
C16 C17 1.369(11) .
C17 C18 1.414(13) .
C18 C19 1.394(13) .
C19 C20 1.407(11) .
C21 C22 1.511(17) .
C23 C24 1.467(10) .
C24 C25 1.341(11) .
C25 C26 1.490(11) .
C26 C27 1.391(12) .
C26 C31 1.404(11) .
C27 C28 1.390(14) .
C28 C29 1.363(15) .
C29 C30 1.421(16) .
C30 C31 1.404(12) .
C32 C33 1.485(15) .
