#------------------------------------------------------------------------------
#$Date: 2025-08-21 00:01:10 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301838 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/78/4327817.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_4327817
loop_
_publ_author_name
'Fu-Sheng Guo'
'Ji-Dong Leng'
'Jun-Liang Liu'
'Zhao-Sha Meng'
'Ming-Liang Tong'
_publ_contact_author
;
      Professor Ming-Liang Tong
      School of Chemistry and Chemical Engineering
      Sun Yat-Sen University 
      Guangzhou 510275
      PR China
;
_publ_contact_author_email       tongml@mail.sysu.edu.cn
_publ_contact_author_fax         81-20-8411-2245
_publ_contact_author_phone       86-20-8411-0966
_publ_section_title
;
 Polynuclear and Polymeric Gadolinium Acetate Derivatives with Large
 Magnetocaloric Effect
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              405
_journal_page_last               413
_journal_paper_doi               10.1021/ic2018314
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C66 H58 Gd2 O14'
_chemical_formula_weight         1389.62
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.530(2)
_cell_angle_beta                 99.024(2)
_cell_angle_gamma                112.257(2)
_cell_formula_units_Z            1
_cell_length_a                   10.2572(7)
_cell_length_b                   11.9092(9)
_cell_length_c                   13.7512(8)
_cell_measurement_temperature    298(2)
_cell_volume                     1501.68(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_av_sigmaI/netI    0.0797
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11325
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.25
_exptl_absorpt_coefficient_mu    2.254
_exptl_absorpt_correction_T_max  0.8842
_exptl_absorpt_correction_T_min  0.7521
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_F_000             694
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.328
_refine_diff_density_min         -1.695
_refine_diff_density_rms         0.149
_refine_ls_extinction_coef       0.0025(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         5721
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0390
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0141P)²+2.8911P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0655
_refine_ls_wR_factor_ref         0.0972
_reflns_number_gt                3506
_reflns_number_total             5721
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2018314_si_001_2.cif
_cod_data_source_block           1_298K
_cod_database_code               4327817
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Gd1 Gd 0.59825(4) 0.50430(3) 0.64423(2) 0.05148(16) Uani 1 1 d .
O1 O 0.6284(4) 0.5182(4) 0.4765(3) 0.0589(12) Uani 1 1 d .
O2 O 0.6513(5) 0.5636(5) 0.3297(3) 0.0723(15) Uani 1 1 d .
O3 O 0.6454(5) 0.7117(4) 0.6390(3) 0.0601(13) Uani 1 1 d .
O4 O 0.6365(5) 0.6116(4) 0.8078(3) 0.0606(13) Uani 1 1 d .
O5 O 0.6692(5) 0.3886(4) 0.7438(3) 0.0605(13) Uani 1 1 d .
O6 O 0.8478(5) 0.5864(4) 0.6775(3) 0.0613(13) Uani 1 1 d .
O7 O 0.5042(6) 0.2950(5) 0.5446(4) 0.0837(17) Uani 1 1 d .
H7O H 0.4722 0.2965 0.4840 0.100 Uiso 1 1 d R
C1 C 0.7262(7) 0.8132(7) 0.7041(5) 0.0590(19) Uani 1 1 d .
C2 C 0.7623(7) 0.8223(7) 0.8066(5) 0.0607(19) Uani 1 1 d .
H2 H 0.8249 0.8992 0.8465 0.073 Uiso 1 1 calc R
C3 C 0.7098(7) 0.7217(7) 0.8544(5) 0.0532(18) Uani 1 1 d .
C4 C 0.7808(8) 0.9241(7) 0.6597(5) 0.065(2) Uani 1 1 d .
C5 C 0.8088(10) 0.9098(9) 0.5642(6) 0.090(3) Uani 1 1 d .
H5 H 0.8002 0.8329 0.5315 0.108 Uiso 1 1 calc R
C6 C 0.8495(11) 1.0099(11) 0.5181(7) 0.112(3) Uani 1 1 d .
H6 H 0.8654 0.9996 0.4534 0.134 Uiso 1 1 calc R
C7 C 0.8668(13) 1.1252(10) 0.5670(8) 0.122(4) Uani 1 1 d .
H7 H 0.8909 1.1916 0.5345 0.146 Uiso 1 1 calc R
C8 C 0.8489(11) 1.1409(9) 0.6612(7) 0.105(3) Uani 1 1 d .
H8 H 0.8662 1.2194 0.6960 0.126 Uiso 1 1 calc R
C9 C 0.8042(9) 1.0396(8) 0.7069(6) 0.084(3) Uani 1 1 d .
H9 H 0.7899 1.0514 0.7720 0.101 Uiso 1 1 calc R
C10 C 0.7359(7) 0.7415(7) 0.9678(5) 0.0559(18) Uani 1 1 d .
C11 C 0.8081(8) 0.8586(8) 1.0300(5) 0.074(2) Uani 1 1 d .
H11 H 0.8432 0.9283 1.0022 0.089 Uiso 1 1 calc R
C12 C 0.8279(10) 0.8713(9) 1.1340(6) 0.091(3) Uani 1 1 d .
H12 H 0.8774 0.9496 1.1755 0.109 Uiso 1 1 calc R
C13 C 0.7750(10) 0.7690(10) 1.1758(6) 0.093(3) Uani 1 1 d .
H13 H 0.7861 0.7783 1.2452 0.112 Uiso 1 1 calc R
C14 C 0.7060(10) 0.6537(9) 1.1151(6) 0.089(3) Uani 1 1 d .
H14 H 0.6724 0.5843 1.1435 0.107 Uiso 1 1 calc R
C15 C 0.6856(8) 0.6392(8) 1.0107(6) 0.074(2) Uani 1 1 d .
H15 H 0.6379 0.5603 0.9699 0.089 Uiso 1 1 calc R
C16 C 0.7858(8) 0.4061(6) 0.8053(5) 0.0553(18) Uani 1 1 d .
C17 C 0.9204(7) 0.4976(6) 0.8082(5) 0.0581(19) Uani 1 1 d .
H17 H 0.9987 0.5046 0.8568 0.070 Uiso 1 1 calc R
C18 C 0.9458(7) 0.5798(6) 0.7427(5) 0.0541(18) Uani 1 1 d .
C19 C 0.7682(7) 0.3148(6) 0.8741(5) 0.0542(18) Uani 1 1 d .
C20 C 0.6317(8) 0.2433(8) 0.8835(6) 0.079(3) Uani 1 1 d .
H20 H 0.5525 0.2527 0.8483 0.095 Uiso 1 1 calc R
C21 C 0.6102(9) 0.1575(8) 0.9447(7) 0.096(3) Uani 1 1 d .
H21 H 0.5173 0.1100 0.9509 0.115 Uiso 1 1 calc R
C22 C 0.7264(10) 0.1426(8) 0.9962(6) 0.087(3) Uani 1 1 d .
H22 H 0.7122 0.0835 1.0360 0.105 Uiso 1 1 calc R
C23 C 0.8626(9) 0.2142(8) 0.9890(5) 0.073(2) Uani 1 1 d .
H23 H 0.9414 0.2056 1.0254 0.087 Uiso 1 1 calc R
C24 C 0.8841(8) 0.2997(7) 0.9279(5) 0.064(2) Uani 1 1 d .
H24 H 0.9774 0.3476 0.9227 0.076 Uiso 1 1 calc R
C25 C 1.0967(7) 0.6703(7) 0.7482(5) 0.0560(18) Uani 1 1 d .
C26 C 1.2168(8) 0.6477(8) 0.7820(6) 0.079(2) Uani 1 1 d .
H26 H 1.2044 0.5751 0.8049 0.095 Uiso 1 1 calc R
C27 C 1.3544(9) 0.7299(10) 0.7826(8) 0.101(3) Uani 1 1 d .
H27 H 1.4335 0.7120 0.8044 0.121 Uiso 1 1 calc R
C28 C 1.3737(10) 0.8381(10) 0.7506(7) 0.103(3) Uani 1 1 d .
H28 H 1.4665 0.8947 0.7520 0.124 Uiso 1 1 calc R
C29 C 1.2566(9) 0.8638(9) 0.7165(7) 0.092(3) Uani 1 1 d .
H29 H 1.2699 0.9371 0.6944 0.111 Uiso 1 1 calc R
C30 C 1.1188(8) 0.7796(8) 0.7153(5) 0.070(2) Uani 1 1 d .
H30 H 1.0397 0.7968 0.6920 0.084 Uiso 1 1 calc R
C31 C 0.7051(7) 0.5501(6) 0.4131(5) 0.0587(19) Uani 1 1 d .
C32 C 0.8594(8) 0.5656(9) 0.4361(6) 0.092(3) Uani 1 1 d .
H32A H 0.9037 0.5938 0.3823 0.138 Uiso 1 1 calc R
H32B H 0.8628 0.4876 0.4430 0.138 Uiso 1 1 calc R
H32C H 0.9105 0.6256 0.4978 0.138 Uiso 1 1 calc R
C33 C 0.5543(13) 0.1995(11) 0.5427(9) 0.158(5) Uani 1 1 d U
H33A H 0.4891 0.1289 0.4915 0.237 Uiso 1 1 calc R
H33B H 0.5592 0.1763 0.6070 0.237 Uiso 1 1 calc R
H33C H 0.6488 0.2285 0.5283 0.237 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 '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
O5 Gd1 O6 73.41(15) . .
O5 Gd1 O4 75.99(16) . .
O6 Gd1 O4 83.58(16) . .
O5 Gd1 O3 140.33(15) . .
O6 Gd1 O3 80.39(16) . .
O4 Gd1 O3 71.87(15) . .
O5 Gd1 O1 126.94(17) . .
O6 Gd1 O1 81.53(15) . .
O4 Gd1 O1 146.62(16) . .
O3 Gd1 O1 76.28(16) . .
O5 Gd1 O7 73.24(15) . .
O6 Gd1 O7 108.90(18) . .
O4 Gd1 O7 141.37(17) . .
O3 Gd1 O7 144.86(15) . .
O1 Gd1 O7 71.97(17) . .
O5 Gd1 O2 96.59(16) . 2_666
O6 Gd1 O2 160.90(15) . 2_666
O4 Gd1 O2 78.14(16) . 2_666
O3 Gd1 O2 98.92(17) . 2_666
O1 Gd1 O2 117.03(14) . 2_666
O7 Gd1 O2 82.75(19) . 2_666
O5 Gd1 O1 137.72(15) . 2_666
O6 Gd1 O1 144.82(15) . 2_666
O4 Gd1 O1 115.47(16) . 2_666
O3 Gd1 O1 78.43(15) . 2_666
O1 Gd1 O1 66.35(18) . 2_666
O7 Gd1 O1 75.40(16) . 2_666
O2 Gd1 O1 51.58(14) 2_666 2_666
O5 Gd1 C31 118.65(19) . 2_666
O6 Gd1 C31 167.64(18) . 2_666
O4 Gd1 C31 96.42(19) . 2_666
O3 Gd1 C31 87.85(18) . 2_666
O1 Gd1 C31 92.06(19) . 2_666
O7 Gd1 C31 78.76(19) . 2_666
O2 Gd1 C31 25.59(16) 2_666 2_666
O1 Gd1 C31 26.02(16) 2_666 2_666
C31 O1 Gd1 152.5(4) . .
C31 O1 Gd1 92.3(4) . 2_666
Gd1 O1 Gd1 113.65(18) . 2_666
C31 O2 Gd1 95.6(4) . 2_666
C1 O3 Gd1 131.0(4) . .
C3 O4 Gd1 134.6(4) . .
C16 O5 Gd1 134.9(4) . .
C18 O6 Gd1 134.7(4) . .
C33 O7 Gd1 133.0(5) . .
C33 O7 H7O 107.9 . .
Gd1 O7 H7O 108.3 . .
O3 C1 C2 125.1(7) . .
O3 C1 C4 114.2(6) . .
C2 C1 C4 120.7(7) . .
C1 C2 C3 123.8(7) . .
C1 C2 H2 118.1 . .
C3 C2 H2 118.1 . .
O4 C3 C2 123.7(6) . .
O4 C3 C10 115.3(6) . .
C2 C3 C10 121.0(7) . .
C9 C4 C5 117.9(8) . .
C9 C4 C1 123.4(7) . .
C5 C4 C1 118.7(8) . .
C6 C5 C4 119.7(9) . .
C6 C5 H5 120.1 . .
C4 C5 H5 120.1 . .
C5 C6 C7 120.7(10) . .
C5 C6 H6 119.7 . .
C7 C6 H6 119.7 . .
C8 C7 C6 119.6(9) . .
C8 C7 H7 120.2 . .
C6 C7 H7 120.2 . .
C7 C8 C9 119.8(9) . .
C7 C8 H8 120.1 . .
C9 C8 H8 120.1 . .
C4 C9 C8 122.0(9) . .
C4 C9 H9 119.0 . .
C8 C9 H9 119.0 . .
C15 C10 C11 119.1(7) . .
C15 C10 C3 118.5(7) . .
C11 C10 C3 122.4(7) . .
C10 C11 C12 119.9(8) . .
C10 C11 H11 120.1 . .
C12 C11 H11 120.1 . .
C13 C12 C11 120.6(8) . .
C13 C12 H12 119.7 . .
C11 C12 H12 119.7 . .
C14 C13 C12 119.7(8) . .
C14 C13 H13 120.1 . .
C12 C13 H13 120.1 . .
C13 C14 C15 120.4(8) . .
C13 C14 H14 119.8 . .
C15 C14 H14 119.8 . .
C10 C15 C14 120.3(8) . .
C10 C15 H15 119.9 . .
C14 C15 H15 119.9 . .
O5 C16 C17 124.1(6) . .
O5 C16 C19 114.6(6) . .
C17 C16 C19 121.2(6) . .
C16 C17 C18 124.2(6) . .
C16 C17 H17 117.9 . .
C18 C17 H17 117.9 . .
O6 C18 C17 124.6(6) . .
O6 C18 C25 115.5(6) . .
C17 C18 C25 119.9(6) . .
C20 C19 C24 118.4(6) . .
C20 C19 C16 118.9(6) . .
C24 C19 C16 122.7(6) . .
C19 C20 C21 120.9(7) . .
C19 C20 H20 119.6 . .
C21 C20 H20 119.6 . .
C22 C21 C20 119.8(8) . .
C22 C21 H21 120.1 . .
C20 C21 H21 120.1 . .
C23 C22 C21 120.0(8) . .
C23 C22 H22 120.0 . .
C21 C22 H22 120.0 . .
C22 C23 C24 120.2(7) . .
C22 C23 H23 119.9 . .
C24 C23 H23 119.9 . .
C23 C24 C19 120.7(7) . .
C23 C24 H24 119.7 . .
C19 C24 H24 119.7 . .
C26 C25 C30 117.7(7) . .
C26 C25 C18 122.7(7) . .
C30 C25 C18 119.5(6) . .
C27 C26 C25 121.9(9) . .
C27 C26 H26 119.1 . .
C25 C26 H26 119.1 . .
C28 C27 C26 119.4(9) . .
C28 C27 H27 120.3 . .
C26 C27 H27 120.3 . .
C27 C28 C29 120.5(9) . .
C27 C28 H28 119.8 . .
C29 C28 H28 119.8 . .
C28 C29 C30 119.4(9) . .
C28 C29 H29 120.3 . .
C30 C29 H29 120.3 . .
C25 C30 C29 121.2(8) . .
C25 C30 H30 119.4 . .
C29 C30 H30 119.4 . .
O2 C31 O1 120.4(6) . .
O2 C31 C32 119.8(7) . .
O1 C31 C32 119.7(6) . .
O2 C31 Gd1 58.8(4) . 2_666
O1 C31 Gd1 61.7(3) . 2_666
C32 C31 Gd1 174.0(5) . 2_666
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
O7 C33 H33A 109.5 . .
O7 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
O7 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O5 2.290(4) .
Gd1 O6 2.310(4) .
Gd1 O4 2.332(5) .
Gd1 O3 2.344(5) .
Gd1 O1 2.394(4) .
Gd1 O7 2.427(5) .
Gd1 O2 2.476(5) 2_666
Gd1 O1 2.537(4) 2_666
Gd1 C31 2.880(7) 2_666
O1 C31 1.264(8) .
O1 Gd1 2.537(4) 2_666
O2 C31 1.250(7) .
O2 Gd1 2.476(5) 2_666
O3 C1 1.294(8) .
O4 C3 1.255(7) .
O5 C16 1.280(7) .
O6 C18 1.272(7) .
O7 C33 1.414(11) .
O7 H7O 0.8501 .
C1 C2 1.379(9) .
C1 C4 1.480(9) .
C2 C3 1.409(9) .
C2 H2 0.9300 .
C3 C10 1.511(9) .
C4 C9 1.356(10) .
C4 C5 1.391(10) .
C5 C6 1.379(11) .
C5 H5 0.9300 .
C6 C7 1.381(13) .
C6 H6 0.9300 .
C7 C8 1.335(13) .
C7 H7 0.9300 .
C8 C9 1.390(11) .
C8 H8 0.9300 .
C9 H9 0.9300 .
C10 C15 1.381(9) .
C10 C11 1.389(10) .
C11 C12 1.392(10) .
C11 H11 0.9300 .
C12 C13 1.375(11) .
C12 H12 0.9300 .
C13 C14 1.364(11) .
C13 H13 0.9300 .
C14 C15 1.396(10) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 C17 1.389(9) .
C16 C19 1.510(9) .
C17 C18 1.395(9) .
C17 H17 0.9300 .
C18 C25 1.497(9) .
C19 C20 1.373(10) .
C19 C24 1.384(8) .
C20 C21 1.384(10) .
C20 H20 0.9300 .
C21 C22 1.372(10) .
C21 H21 0.9300 .
C22 C23 1.361(11) .
C22 H22 0.9300 .
C23 C24 1.380(9) .
C23 H23 0.9300 .
C24 H24 0.9300 .
C25 C26 1.381(9) .
C25 C30 1.383(9) .
C26 C27 1.378(11) .
C26 H26 0.9300 .
C27 C28 1.370(12) .
C27 H27 0.9300 .
C28 C29 1.376(12) .
C28 H28 0.9300 .
C29 C30 1.386(10) .
C29 H29 0.9300 .
C30 H30 0.9300 .
C31 C32 1.498(9) .
C31 Gd1 2.880(7) 2_666
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
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
O7 H7O O3 0.85 1.89 2.715(6) 164.7 2_666
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_4
O5 Gd1 O1 C31 -67.6(11) . .
O6 Gd1 O1 C31 -5.8(10) . .
O4 Gd1 O1 C31 58.6(11) . .
O3 Gd1 O1 C31 76.3(10) . .
O7 Gd1 O1 C31 -119.0(10) . .
O2 Gd1 O1 C31 169.4(10) 2_666 .
O1 Gd1 O1 C31 159.5(11) 2_666 .
C31 Gd1 O1 C31 163.6(9) 2_666 .
O5 Gd1 O1 Gd1 132.94(18) . 2_666
O6 Gd1 O1 Gd1 -165.3(2) . 2_666
O4 Gd1 O1 Gd1 -100.9(3) . 2_666
O3 Gd1 O1 Gd1 -83.2(2) . 2_666
O7 Gd1 O1 Gd1 81.6(2) . 2_666
O2 Gd1 O1 Gd1 9.9(3) 2_666 2_666
O1 Gd1 O1 Gd1 0.0 2_666 2_666
C31 Gd1 O1 Gd1 4.1(2) 2_666 2_666
O5 Gd1 O3 C1 -5.4(7) . .
O6 Gd1 O3 C1 -54.3(6) . .
O4 Gd1 O3 C1 32.1(6) . .
O1 Gd1 O3 C1 -137.8(6) . .
O7 Gd1 O3 C1 -163.6(5) . .
O2 Gd1 O3 C1 106.4(6) 2_666 .
O1 Gd1 O3 C1 154.0(6) 2_666 .
C31 Gd1 O3 C1 129.5(6) 2_666 .
O5 Gd1 O4 C3 126.9(6) . .
O6 Gd1 O4 C3 52.5(6) . .
O3 Gd1 O4 C3 -29.5(6) . .
O1 Gd1 O4 C3 -11.4(7) . .
O7 Gd1 O4 C3 164.9(5) . .
O2 Gd1 O4 C3 -133.1(6) 2_666 .
O1 Gd1 O4 C3 -96.5(6) 2_666 .
C31 Gd1 O4 C3 -115.1(6) 2_666 .
O6 Gd1 O5 C16 21.6(6) . .
O4 Gd1 O5 C16 -65.7(6) . .
O3 Gd1 O5 C16 -29.2(7) . .
O1 Gd1 O5 C16 87.0(6) . .
O7 Gd1 O5 C16 137.9(6) . .
O2 Gd1 O5 C16 -141.7(6) 2_666 .
O1 Gd1 O5 C16 -178.3(5) 2_666 .
C31 Gd1 O5 C16 -155.4(6) 2_666 .
O5 Gd1 O6 C18 -17.9(6) . .
O4 Gd1 O6 C18 59.3(6) . .
O3 Gd1 O6 C18 132.0(6) . .
O1 Gd1 O6 C18 -150.6(6) . .
O7 Gd1 O6 C18 -83.1(6) . .
O2 Gd1 O6 C18 42.4(9) 2_666 .
O1 Gd1 O6 C18 -174.4(5) 2_666 .
C31 Gd1 O6 C18 150.0(8) 2_666 .
O5 Gd1 O7 C33 -31.0(9) . .
O6 Gd1 O7 C33 34.2(9) . .
O4 Gd1 O7 C33 -69.6(10) . .
O3 Gd1 O7 C33 134.6(8) . .
O1 Gd1 O7 C33 108.3(9) . .
O2 Gd1 O7 C33 -130.2(9) 2_666 .
O1 Gd1 O7 C33 177.7(9) 2_666 .
C31 Gd1 O7 C33 -155.8(9) 2_666 .
Gd1 O3 C1 C2 -25.9(11) . .
Gd1 O3 C1 C4 153.7(5) . .
O3 C1 C2 C3 -3.0(12) . .
C4 C1 C2 C3 177.4(7) . .
Gd1 O4 C3 C2 18.5(10) . .
Gd1 O4 C3 C10 -163.1(4) . .
C1 C2 C3 O4 7.3(11) . .
C1 C2 C3 C10 -171.0(7) . .
O3 C1 C4 C9 147.2(7) . .
C2 C1 C4 C9 -33.2(12) . .
O3 C1 C4 C5 -32.2(10) . .
C2 C1 C4 C5 147.4(8) . .
C9 C4 C5 C6 -4.3(13) . .
C1 C4 C5 C6 175.2(8) . .
C4 C5 C6 C7 1.9(16) . .
C5 C6 C7 C8 2.3(18) . .
C6 C7 C8 C9 -4.0(18) . .
C5 C4 C9 C8 2.7(13) . .
C1 C4 C9 C8 -176.8(8) . .
C7 C8 C9 C4 1.5(16) . .
O4 C3 C10 C15 3.5(9) . .
C2 C3 C10 C15 -178.1(7) . .
O4 C3 C10 C11 -176.4(6) . .
C2 C3 C10 C11 1.9(10) . .
C15 C10 C11 C12 -0.5(11) . .
C3 C10 C11 C12 179.5(7) . .
C10 C11 C12 C13 -0.8(13) . .
C11 C12 C13 C14 1.9(15) . .
C12 C13 C14 C15 -1.6(14) . .
C11 C10 C15 C14 0.7(12) . .
C3 C10 C15 C14 -179.2(7) . .
C13 C14 C15 C10 0.4(13) . .
Gd1 O5 C16 C17 -17.9(11) . .
Gd1 O5 C16 C19 164.5(4) . .
O5 C16 C17 C18 -1.6(12) . .
C19 C16 C17 C18 175.9(7) . .
Gd1 O6 C18 C17 10.7(11) . .
Gd1 O6 C18 C25 -168.0(4) . .
C16 C17 C18 O6 5.0(12) . .
C16 C17 C18 C25 -176.4(7) . .
O5 C16 C19 C20 -15.6(10) . .
C17 C16 C19 C20 166.7(7) . .
O5 C16 C19 C24 164.1(6) . .
C17 C16 C19 C24 -13.6(11) . .
C24 C19 C20 C21 -0.5(13) . .
C16 C19 C20 C21 179.2(8) . .
C19 C20 C21 C22 -0.5(15) . .
C20 C21 C22 C23 1.6(15) . .
C21 C22 C23 C24 -1.8(14) . .
C22 C23 C24 C19 0.8(13) . .
C20 C19 C24 C23 0.3(11) . .
C16 C19 C24 C23 -179.3(7) . .
O6 C18 C25 C26 -153.6(7) . .
C17 C18 C25 C26 27.6(11) . .
O6 C18 C25 C30 24.1(9) . .
C17 C18 C25 C30 -154.7(7) . .
C30 C25 C26 C27 -0.5(12) . .
C18 C25 C26 C27 177.3(8) . .
C25 C26 C27 C28 1.2(15) . .
C26 C27 C28 C29 -1.2(16) . .
C27 C28 C29 C30 0.4(15) . .
C26 C25 C30 C29 -0.3(12) . .
C18 C25 C30 C29 -178.1(7) . .
C28 C29 C30 C25 0.3(13) . .
Gd1 O2 C31 O1 -3.7(7) 2_666 .
Gd1 O2 C31 C32 173.3(6) 2_666 .
Gd1 O1 C31 O2 -157.7(6) . .
Gd1 O1 C31 O2 3.6(7) 2_666 .
Gd1 O1 C31 C32 25.4(15) . .
Gd1 O1 C31 C32 -173.4(6) 2_666 .
Gd1 O1 C31 Gd1 -161.3(10) . 2_666
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139136764
