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#$Date: 2024-03-04 22:13:38 +0200 (Mon, 04 Mar 2024) $
#$Revision: 290166 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/50/7715062.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_7715062
loop_
_publ_author_name
'Wei, Wenwen'
'Wang, Ai'
'Lu, Liping'
'Yuan, Caixia'
'Feng, Sisi'
'Englert, Ulli'
'Ma, Shengqian'
_publ_section_title
;
 Luminescent lanthanide complexes based on
 4,5-di(3,5-dicarboxylphenoxy)phthalic acid as enhanced fluorescence
 probes for highly selective detection of lead(II) ions in water.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3825
_journal_page_last               3835
_journal_paper_doi               10.1039/d3dt04118b
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         '2(C24 H13 Gd O15), H2 O'
_chemical_formula_sum            'C24 H14 Gd O15.5'
_chemical_formula_weight         707.60
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-01-28 deposited with the CCDC.	2024-01-30 downloaded from the CCDC.
;
_cell_angle_alpha                101.563(10)
_cell_angle_beta                 90.412(11)
_cell_angle_gamma                107.130(10)
_cell_formula_units_Z            2
_cell_length_a                   7.502(2)
_cell_length_b                   10.760(3)
_cell_length_c                   15.384(5)
_cell_measurement_reflns_used    7995
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.1
_cell_measurement_theta_min      2.6
_cell_volume                     1159.7(6)
_computing_cell_refinement       APEX3
_computing_data_collection       APEX2
_computing_data_reduction        APEX3
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.926
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0716
_diffrn_reflns_av_unetI/netI     0.0857
_diffrn_reflns_Laue_measured_fraction_full 0.926
_diffrn_reflns_Laue_measured_fraction_max 0.914
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            27286
_diffrn_reflns_point_group_measured_fraction_full 0.926
_diffrn_reflns_point_group_measured_fraction_max 0.914
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         27.996
_diffrn_reflns_theta_min         2.849
_exptl_absorpt_coefficient_mu    2.947
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5358
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   TWINABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.026
_exptl_crystal_description       block
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_refine_diff_density_max         1.656
_refine_diff_density_min         -1.272
_refine_diff_density_rms         0.253
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         10267
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0542
_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)+(0.0050P)²+9.6000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1179
_refine_ls_wR_factor_ref         0.1410
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8387
_reflns_number_total             10267
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt04118b2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7715060--7715063.cif.'
_cod_original_formula_sum        'C24 H14 Gd O15.50'
_cod_database_code               7715062
_shelx_shelxl_version_number     2019/3
_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_min   0.701
_shelx_estimated_absorpt_t_max   0.738
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 -1.03103(7) -0.79398(5) -0.03834(3) 0.01796(12) Uani 1 1 d . . . . .
O1 O -1.8252(10) -1.8832(7) -0.1323(5) 0.0333(17) Uani 1 1 d . . . . .
O2 O -1.6016(10) -1.9753(7) -0.1694(5) 0.0330(17) Uani 1 1 d D . . . .
O3 O -1.3123(11) -1.7441(9) -0.0774(4) 0.0395(19) Uani 1 1 d . . . . .
O4 O -1.1226(10) -1.7643(8) -0.1830(5) 0.0344(17) Uani 1 1 d . . . . .
O5 O -1.8113(15) -1.2509(8) -0.5221(5) 0.057(3) Uani 1 1 d . . . . .
H5 H -1.817071 -1.197486 -0.551610 0.086 Uiso 1 1 d R U . . .
O6 O -1.8014(16) -1.0864(8) -0.4068(5) 0.061(3) Uani 1 1 d . . . . .
O7 O -1.8093(10) -1.1673(7) -0.0989(4) 0.0305(16) Uani 1 1 d . . . . .
O8 O -1.9321(10) -1.3757(7) -0.0897(5) 0.0308(16) Uani 1 1 d . . . . .
O9 O -1.2089(10) -1.2179(7) -0.0656(4) 0.0285(15) Uani 1 1 d . . . . .
O10 O -1.1871(10) -1.0135(7) -0.0807(4) 0.0308(16) Uani 1 1 d . . . . .
O11 O -1.2004(18) -0.9303(8) -0.3843(6) 0.076(4) Uani 1 1 d . . . . .
O12 O -1.2658(16) -1.0996(8) -0.4994(5) 0.068(3) Uani 1 1 d . . . . .
H12 H -1.234252 -1.045256 -0.536682 0.102 Uiso 1 1 d R U . . .
O13 O -1.3869(10) -1.5035(6) -0.3766(4) 0.0294(16) Uani 1 1 d . . . . .
O14 O -1.7651(10) -1.6256(6) -0.3834(4) 0.0252(14) Uani 1 1 d . . . . .
O31 O -0.8234(10) -0.5897(7) -0.0594(5) 0.0378(18) Uani 1 1 d . . . . .
H31A H -0.709922 -0.555499 -0.039507 0.057 Uiso 1 1 d R U . . .
H31B H -0.850123 -0.528909 -0.079407 0.057 Uiso 1 1 d R U . . .
C1 C -1.6829(12) -1.8834(9) -0.1698(6) 0.0207(18) Uani 1 1 d . . . . .
C2 C -1.5949(12) -1.7831(9) -0.2243(6) 0.0196(18) Uani 1 1 d . . . . .
C3 C -1.7190(13) -1.7509(9) -0.2782(6) 0.0221(19) Uani 1 1 d . . . . .
H3 H -1.847334 -1.791429 -0.279806 0.027 Uiso 1 1 calc R U . . .
C4 C -1.6458(13) -1.6572(8) -0.3290(5) 0.0194(18) Uani 1 1 d . . . . .
C5 C -1.4544(13) -1.5988(9) -0.3263(5) 0.0212(18) Uani 1 1 d . . . . .
C6 C -1.3345(13) -1.6336(9) -0.2733(6) 0.025(2) Uani 1 1 d . . . . .
H6 H -1.205954 -1.595712 -0.273214 0.030 Uiso 1 1 calc R U . . .
C7 C -1.4050(12) -1.7240(8) -0.2207(6) 0.0186(17) Uani 1 1 d . . . . .
C8 C -1.2709(13) -1.7486(9) -0.1572(6) 0.0215(19) Uani 1 1 d . . . . .
C9 C -1.7899(13) -1.5010(10) -0.3511(6) 0.0234(19) Uani 1 1 d . . . . .
C10 C -1.8147(13) -1.4614(9) -0.2616(6) 0.0211(18) Uani 1 1 d . . . . .
H10 H -1.818135 -1.517849 -0.222724 0.025 Uiso 1 1 calc R U . . .
C11 C -1.8344(12) -1.3349(9) -0.2311(6) 0.0202(18) Uani 1 1 d . . . . .
C12 C -1.8314(14) -1.2531(9) -0.2891(6) 0.027(2) Uani 1 1 d . . . . .
H12A H -1.839121 -1.167789 -0.267819 0.032 Uiso 1 1 calc R U . . .
C13 C -1.8170(14) -1.2960(9) -0.3787(6) 0.025(2) Uani 1 1 d . . . . .
C14 C -1.7944(13) -1.4214(10) -0.4101(6) 0.026(2) Uani 1 1 d . . . . .
H14 H -1.782697 -1.450644 -0.470266 0.032 Uiso 1 1 calc R U . . .
C15 C -1.8090(16) -1.2032(11) -0.4390(7) 0.032(2) Uani 1 1 d . . . . .
C16 C -1.8566(13) -1.2905(9) -0.1350(6) 0.0228(19) Uani 1 1 d . . . . .
C17 C -1.3379(13) -1.3696(9) -0.3351(6) 0.0210(18) Uani 1 1 d . . . . .
C18 C -1.3110(12) -1.3229(9) -0.2443(6) 0.0213(19) Uani 1 1 d . . . . .
H18 H -1.325472 -1.381696 -0.206169 0.026 Uiso 1 1 calc R U . . .
C19 C -1.2623(12) -1.1870(9) -0.2107(6) 0.0183(17) Uani 1 1 d . . . . .
C20 C -1.2425(15) -1.0987(9) -0.2652(6) 0.027(2) Uani 1 1 d . . . . .
H20 H -1.212645 -1.007858 -0.241789 0.033 Uiso 1 1 calc R U . . .
C21 C -1.2682(14) -1.1479(10) -0.3565(6) 0.028(2) Uani 1 1 d . . . . .
C22 C -1.3150(14) -1.2825(9) -0.3929(6) 0.026(2) Uani 1 1 d . . . . .
H22 H -1.330836 -1.314108 -0.454145 0.031 Uiso 1 1 calc R U . . .
C23 C -1.2419(18) -1.0496(10) -0.4160(7) 0.040(3) Uani 1 1 d . . . . .
C24 C -1.2180(13) -1.1361(9) -0.1117(6) 0.0227(19) Uani 1 1 d . . . . .
O29 O -0.505(2) -0.4059(17) -0.0186(13) 0.058(5) Uani 0.5 1 d . . P . .
H29A H -0.558660 -0.355787 0.013081 0.087 Uiso 0.5 1 d R U P . .
H29B H -0.416180 -0.352627 -0.039609 0.087 Uiso 0.5 1 d R U P . .
H2 H -1.668(18) -2.027(12) -0.142(9) 0.08(6) Uiso 1 1 d D . . . .
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'
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
O10 Gd1 O9 104.7(3) . 2_335 ?
O10 Gd1 O31 153.9(3) . . ?
O9 Gd1 O31 83.5(3) 2_335 . ?
O10 Gd1 O1 75.8(3) . 1_665 ?
O9 Gd1 O1 78.3(2) 2_335 1_665 ?
O31 Gd1 O1 81.9(3) . 1_665 ?
O10 Gd1 O3 89.2(3) . 1_565 ?
O9 Gd1 O3 151.5(2) 2_335 1_565 ?
O31 Gd1 O3 94.9(3) . 1_565 ?
O1 Gd1 O3 129.8(2) 1_665 1_565 ?
O10 Gd1 O4 89.0(3) . 1_565 ?
O9 Gd1 O4 148.8(2) 2_335 1_565 ?
O31 Gd1 O4 73.1(3) . 1_565 ?
O1 Gd1 O4 78.2(2) 1_665 1_565 ?
O3 Gd1 O4 53.5(2) 1_565 1_565 ?
O10 Gd1 O8 130.5(2) . 2_235 ?
O9 Gd1 O8 77.5(2) 2_335 2_235 ?
O31 Gd1 O8 75.1(2) . 2_235 ?
O1 Gd1 O8 148.2(2) 1_665 2_235 ?
O3 Gd1 O8 74.6(2) 1_565 2_235 ?
O4 Gd1 O8 114.7(2) 1_565 2_235 ?
O10 Gd1 O7 79.8(2) . 2_235 ?
O9 Gd1 O7 75.1(2) 2_335 2_235 ?
O31 Gd1 O7 126.2(2) . 2_235 ?
O1 Gd1 O7 137.7(2) 1_665 2_235 ?
O3 Gd1 O7 83.2(2) 1_565 2_235 ?
O4 Gd1 O7 135.5(2) 1_565 2_235 ?
O8 Gd1 O7 52.5(2) 2_235 2_235 ?
O10 Gd1 C8 87.9(3) . 1_565 ?
O9 Gd1 C8 167.3(2) 2_335 1_565 ?
O31 Gd1 C8 84.2(3) . 1_565 ?
O1 Gd1 C8 103.5(3) 1_665 1_565 ?
O3 Gd1 C8 27.2(2) 1_565 1_565 ?
O4 Gd1 C8 26.4(2) 1_565 1_565 ?
O8 Gd1 C8 95.9(3) 2_235 1_565 ?
O7 Gd1 C8 109.6(3) 2_235 1_565 ?
O10 Gd1 C16 105.9(3) . 2_235 ?
O9 Gd1 C16 72.5(2) 2_335 2_235 ?
O31 Gd1 C16 100.2(3) . 2_235 ?
O1 Gd1 C16 150.2(3) 1_665 2_235 ?
O3 Gd1 C16 79.9(2) 1_565 2_235 ?
O4 Gd1 C16 131.1(2) 1_565 2_235 ?
O8 Gd1 C16 26.2(2) 2_235 2_235 ?
O7 Gd1 C16 26.4(2) 2_235 2_235 ?
C8 Gd1 C16 106.3(3) 1_565 2_235 ?
C1 O1 Gd1 157.3(7) . 1_445 ?
C1 O2 H2 106(10) . . ?
C8 O3 Gd1 91.6(6) . 1_545 ?
C8 O4 Gd1 92.1(6) . 1_545 ?
C15 O5 H5 111.7 . . ?
C16 O7 Gd1 93.5(5) . 2_235 ?
C16 O8 Gd1 93.7(5) . 2_235 ?
C24 O9 Gd1 129.2(6) . 2_335 ?
C24 O10 Gd1 160.0(7) . . ?
C23 O12 H12 118.4 . . ?
C5 O13 C17 119.0(7) . . ?
C4 O14 C9 113.5(7) . . ?
Gd1 O31 H31A 126.7 . . ?
Gd1 O31 H31B 127.9 . . ?
H31A O31 H31B 104.6 . . ?
O1 C1 O2 122.2(9) . . ?
O1 C1 C2 122.5(8) . . ?
O2 C1 C2 115.2(8) . . ?
C7 C2 C3 121.7(8) . . ?
C7 C2 C1 122.5(8) . . ?
C3 C2 C1 115.9(8) . . ?
C4 C3 C2 118.4(8) . . ?
C4 C3 H3 120.8 . . ?
C2 C3 H3 120.8 . . ?
O14 C4 C5 120.6(8) . . ?
O14 C4 C3 119.3(8) . . ?
C5 C4 C3 120.0(8) . . ?
C4 C5 C6 120.5(8) . . ?
C4 C5 O13 118.3(8) . . ?
C6 C5 O13 121.3(9) . . ?
C7 C6 C5 120.3(9) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C2 C7 C6 119.1(8) . . ?
C2 C7 C8 122.3(8) . . ?
C6 C7 C8 118.5(8) . . ?
O4 C8 O3 122.6(9) . . ?
O4 C8 C7 119.7(8) . . ?
O3 C8 C7 117.6(8) . . ?
O4 C8 Gd1 61.5(5) . 1_545 ?
O3 C8 Gd1 61.2(5) . 1_545 ?
C7 C8 Gd1 178.8(6) . 1_545 ?
C14 C9 C10 121.2(9) . . ?
C14 C9 O14 118.6(8) . . ?
C10 C9 O14 120.2(8) . . ?
C9 C10 C11 118.7(8) . . ?
C9 C10 H10 120.6 . . ?
C11 C10 H10 120.6 . . ?
C12 C11 C10 120.2(8) . . ?
C12 C11 C16 120.7(8) . . ?
C10 C11 C16 119.1(8) . . ?
C11 C12 C13 120.7(9) . . ?
C11 C12 H12A 119.6 . . ?
C13 C12 H12A 119.6 . . ?
C12 C13 C14 119.7(8) . . ?
C12 C13 C15 119.1(8) . . ?
C14 C13 C15 121.0(9) . . ?
C9 C14 C13 119.4(9) . . ?
C9 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
O6 C15 O5 124.2(10) . . ?
O6 C15 C13 119.1(9) . . ?
O5 C15 C13 116.6(9) . . ?
O8 C16 O7 119.6(8) . . ?
O8 C16 C11 119.7(8) . . ?
O7 C16 C11 120.6(8) . . ?
O8 C16 Gd1 60.1(5) . 2_235 ?
O7 C16 Gd1 60.1(5) . 2_235 ?
C11 C16 Gd1 169.0(6) . 2_235 ?
C18 C17 O13 124.2(8) . . ?
C18 C17 C22 121.1(8) . . ?
O13 C17 C22 114.7(8) . . ?
C17 C18 C19 118.9(8) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 H18 120.5 . . ?
C20 C19 C18 121.6(8) . . ?
C20 C19 C24 119.7(8) . . ?
C18 C19 C24 118.5(8) . . ?
C19 C20 C21 118.5(9) . . ?
C19 C20 H20 120.8 . . ?
C21 C20 H20 120.8 . . ?
C22 C21 C20 121.8(9) . . ?
C22 C21 C23 120.2(9) . . ?
C20 C21 C23 118.0(9) . . ?
C21 C22 C17 118.1(8) . . ?
C21 C22 H22 121.0 . . ?
C17 C22 H22 121.0 . . ?
O11 C23 O12 123.7(10) . . ?
O11 C23 C21 120.6(10) . . ?
O12 C23 C21 115.6(9) . . ?
O9 C24 O10 123.8(9) . . ?
O9 C24 C19 117.9(8) . . ?
O10 C24 C19 118.3(8) . . ?
H29A O29 H29B 104.3 . . ?
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 O10 2.263(7) . ?
Gd1 O9 2.357(7) 2_335 ?
Gd1 O31 2.374(7) . ?
Gd1 O1 2.397(7) 1_665 ?
Gd1 O3 2.425(7) 1_565 ?
Gd1 O4 2.433(7) 1_565 ?
Gd1 O8 2.481(7) 2_235 ?
Gd1 O7 2.481(6) 2_235 ?
Gd1 C8 2.766(9) 1_565 ?
Gd1 C16 2.856(9) 2_235 ?
O1 C1 1.217(10) . ?
O2 C1 1.306(11) . ?
O2 H2 0.82(3) . ?
O3 C8 1.263(11) . ?
O4 C8 1.231(11) . ?
O5 C15 1.276(12) . ?
O5 H5 0.8108 . ?
O6 C15 1.240(13) . ?
O7 C16 1.272(11) . ?
O8 C16 1.266(11) . ?
O9 C24 1.251(11) . ?
O10 C24 1.260(11) . ?
O11 C23 1.222(13) . ?
O12 C23 1.278(13) . ?
O12 H12 0.8838 . ?
O13 C5 1.388(10) . ?
O13 C17 1.391(10) . ?
O14 C4 1.379(10) . ?
O14 C9 1.400(11) . ?
O31 H31A 0.8490 . ?
O31 H31B 0.8486 . ?
C1 C2 1.500(12) . ?
C2 C7 1.374(12) . ?
C2 C3 1.403(12) . ?
C3 C4 1.387(12) . ?
C3 H3 0.9300 . ?
C4 C5 1.384(13) . ?
C5 C6 1.387(13) . ?
C6 C7 1.378(12) . ?
C6 H6 0.9300 . ?
C7 C8 1.510(12) . ?
C9 C14 1.373(13) . ?
C9 C10 1.388(12) . ?
C10 C11 1.400(12) . ?
C10 H10 0.9300 . ?
C11 C12 1.369(12) . ?
C11 C16 1.486(12) . ?
C12 C13 1.380(13) . ?
C12 H12A 0.9300 . ?
C13 C14 1.399(13) . ?
C13 C15 1.482(13) . ?
C14 H14 0.9300 . ?
C17 C18 1.378(12) . ?
C17 C22 1.392(12) . ?
C18 C19 1.385(12) . ?
C18 H18 0.9300 . ?
C19 C20 1.366(12) . ?
C19 C24 1.510(12) . ?
C20 C21 1.388(12) . ?
C20 H20 0.9300 . ?
C21 C22 1.381(13) . ?
C21 C23 1.503(13) . ?
C22 H22 0.9300 . ?
O29 H29A 0.8463 . ?
O29 H29B 0.8540 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O2 H2 O7 0.82(3) 1.82(4) 2.627(10) 168(16) 1_545 yes
O5 H5 O11 0.81 1.82 2.628(11) 173.1 2_234 yes
O12 H12 O6 0.88 1.76 2.629(11) 166.1 2_234 yes
O31 H31B O8 0.85 1.95 2.777(10) 163.1 1_665 yes
O31 H31A O29 0.85 1.84 2.590(18) 146.4 . yes
O31 H31A O29 0.85 2.02 2.750(19) 143.1 2_445 yes
O29 H29A O3 0.85 1.81 2.654(18) 176.3 2_335 yes
O29 H29B O9 0.85 1.90 2.74(2) 170.1 1_665 yes
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 O1 C1 O2 132.1(14) 1_445 . . . ?
Gd1 O1 C1 C2 -52(2) 1_445 . . . ?
O1 C1 C2 C7 138.0(10) . . . . ?
O2 C1 C2 C7 -45.5(12) . . . . ?
O1 C1 C2 C3 -40.7(12) . . . . ?
O2 C1 C2 C3 135.8(9) . . . . ?
C7 C2 C3 C4 0.3(13) . . . . ?
C1 C2 C3 C4 179.0(8) . . . . ?
C9 O14 C4 C5 -75.6(10) . . . . ?
C9 O14 C4 C3 105.9(9) . . . . ?
C2 C3 C4 O14 179.0(7) . . . . ?
C2 C3 C4 C5 0.5(12) . . . . ?
O14 C4 C5 C6 -178.2(8) . . . . ?
C3 C4 C5 C6 0.3(13) . . . . ?
O14 C4 C5 O13 2.9(12) . . . . ?
C3 C4 C5 O13 -178.7(8) . . . . ?
C17 O13 C5 C4 99.4(10) . . . . ?
C17 O13 C5 C6 -79.5(11) . . . . ?
C4 C5 C6 C7 -1.9(14) . . . . ?
O13 C5 C6 C7 177.0(8) . . . . ?
C3 C2 C7 C6 -1.9(13) . . . . ?
C1 C2 C7 C6 179.5(8) . . . . ?
C3 C2 C7 C8 174.6(8) . . . . ?
C1 C2 C7 C8 -4.1(13) . . . . ?
C5 C6 C7 C2 2.7(13) . . . . ?
C5 C6 C7 C8 -173.9(8) . . . . ?
Gd1 O4 C8 O3 4.5(10) 1_545 . . . ?
Gd1 O4 C8 C7 -179.8(7) 1_545 . . . ?
Gd1 O3 C8 O4 -4.6(10) 1_545 . . . ?
Gd1 O3 C8 C7 179.7(7) 1_545 . . . ?
C2 C7 C8 O4 138.2(10) . . . . ?
C6 C7 C8 O4 -45.3(13) . . . . ?
C2 C7 C8 O3 -45.9(13) . . . . ?
C6 C7 C8 O3 130.6(10) . . . . ?
C4 O14 C9 C14 138.9(9) . . . . ?
C4 O14 C9 C10 -43.0(12) . . . . ?
C14 C9 C10 C11 -3.5(14) . . . . ?
O14 C9 C10 C11 178.4(8) . . . . ?
C9 C10 C11 C12 0.8(14) . . . . ?
C9 C10 C11 C16 -178.6(9) . . . . ?
C10 C11 C12 C13 2.8(15) . . . . ?
C16 C11 C12 C13 -177.8(9) . . . . ?
C11 C12 C13 C14 -3.7(15) . . . . ?
C11 C12 C13 C15 -178.4(10) . . . . ?
C10 C9 C14 C13 2.6(15) . . . . ?
O14 C9 C14 C13 -179.3(9) . . . . ?
C12 C13 C14 C9 1.0(15) . . . . ?
C15 C13 C14 C9 175.5(9) . . . . ?
C12 C13 C15 O6 5.3(17) . . . . ?
C14 C13 C15 O6 -169.3(11) . . . . ?
C12 C13 C15 O5 -174.4(10) . . . . ?
C14 C13 C15 O5 11.0(16) . . . . ?
Gd1 O8 C16 O7 9.1(9) 2_235 . . . ?
Gd1 O8 C16 C11 -167.3(7) 2_235 . . . ?
Gd1 O7 C16 O8 -9.1(9) 2_235 . . . ?
Gd1 O7 C16 C11 167.3(8) 2_235 . . . ?
C12 C11 C16 O8 151.8(9) . . . . ?
C10 C11 C16 O8 -28.8(13) . . . . ?
C12 C11 C16 O7 -24.6(14) . . . . ?
C10 C11 C16 O7 154.8(9) . . . . ?
C12 C11 C16 Gd1 66(4) . . . 2_235 ?
C10 C11 C16 Gd1 -115(3) . . . 2_235 ?
C5 O13 C17 C18 15.3(14) . . . . ?
C5 O13 C17 C22 -165.3(8) . . . . ?
O13 C17 C18 C19 179.9(8) . . . . ?
C22 C17 C18 C19 0.6(14) . . . . ?
C17 C18 C19 C20 0.8(14) . . . . ?
C17 C18 C19 C24 -175.1(8) . . . . ?
C18 C19 C20 C21 -1.5(15) . . . . ?
C24 C19 C20 C21 174.4(9) . . . . ?
C19 C20 C21 C22 0.9(16) . . . . ?
C19 C20 C21 C23 -178.6(10) . . . . ?
C20 C21 C22 C17 0.5(16) . . . . ?
C23 C21 C22 C17 180.0(10) . . . . ?
C18 C17 C22 C21 -1.2(15) . . . . ?
O13 C17 C22 C21 179.3(9) . . . . ?
C22 C21 C23 O11 -180.0(13) . . . . ?
C20 C21 C23 O11 -0.5(19) . . . . ?
C22 C21 C23 O12 0.1(17) . . . . ?
C20 C21 C23 O12 179.6(11) . . . . ?
Gd1 O9 C24 O10 -49.6(13) 2_335 . . . ?
Gd1 O9 C24 C19 128.3(7) 2_335 . . . ?
Gd1 O10 C24 O9 92(2) . . . . ?
Gd1 O10 C24 C19 -86(2) . . . . ?
C20 C19 C24 O9 -168.9(9) . . . . ?
C18 C19 C24 O9 7.1(13) . . . . ?
C20 C19 C24 O10 9.1(13) . . . . ?
C18 C19 C24 O10 -174.9(8) . . . . ?
