#------------------------------------------------------------------------------
#$Date: 2025-08-21 00:01:10 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301838 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/78/4327818.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_4327818
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            'C48 H76 Gd4 O28'
_chemical_formula_weight         1730.09
_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                106.643(1)
_cell_angle_beta                 113.051(1)
_cell_angle_gamma                102.055(1)
_cell_formula_units_Z            1
_cell_length_a                   11.6327(3)
_cell_length_b                   11.7971(4)
_cell_length_c                   13.6862(3)
_cell_measurement_temperature    298(2)
_cell_volume                     1542.17(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0208
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11876
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.11
_exptl_absorpt_coefficient_mu    4.326
_exptl_absorpt_correction_T_max  0.8494
_exptl_absorpt_correction_T_min  0.6740
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.863
_exptl_crystal_F_000             844
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.657
_refine_diff_density_min         -0.553
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         5944
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0234
_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)+(0.0189P)²+1.4106P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0483
_refine_ls_wR_factor_ref         0.0504
_reflns_number_gt                5131
_reflns_number_total             5944
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2018314_si_001_3.cif
_cod_data_source_block           2_298K
_cod_original_cell_volume        1542.17(7)
_cod_database_code               4327818
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 0.222558(16) 0.019808(16) 0.438371(13) 0.02559(5) Uani 1 1 d .
Gd2 Gd 0.124935(17) 0.156078(16) 0.170013(13) 0.02746(5) Uani 1 1 d .
O1W O 0.4183(2) 0.0879(3) 0.4134(2) 0.0406(6) Uani 1 1 d .
H1WA H 0.3966 0.1068 0.3549 0.049 Uiso 1 1 d R
H1WB H 0.4482 0.0281 0.4032 0.049 Uiso 1 1 d R
O2W O -0.0142(2) -0.0119(3) 0.3495(2) 0.0378(6) Uani 1 1 d .
H2WA H -0.0334 0.0118 0.2938 0.045 Uiso 1 1 d R
H2WB H -0.0315 0.0312 0.3997 0.045 Uiso 1 1 d R
O1 O 0.2195(2) 0.2007(2) 0.3843(2) 0.0333(6) Uani 1 1 d .
O2 O 0.2856(3) 0.3582(3) 0.3418(2) 0.0475(7) Uani 1 1 d .
O3 O 0.1328(2) -0.0348(2) 0.22616(18) 0.0314(6) Uani 1 1 d .
O4 O 0.0451(2) -0.0800(2) 0.04069(19) 0.0310(5) Uani 1 1 d .
O5 O -0.0790(3) 0.0661(3) 0.1680(2) 0.0382(6) Uani 1 1 d .
O6 O 0.0186(3) 0.3054(3) 0.1750(2) 0.0466(7) Uani 1 1 d .
O7 O 0.2249(3) 0.2727(3) 0.0946(2) 0.0590(8) Uani 1 1 d .
O8 O 0.3472(3) 0.1475(3) 0.2209(2) 0.0399(6) Uani 1 1 d .
O9 O 0.4178(3) 0.0682(3) 0.6149(2) 0.0389(6) Uani 1 1 d .
O10 O 0.2095(3) 0.1643(3) 0.5856(2) 0.0433(7) Uani 1 1 d .
O11 O 0.1248(3) -0.1154(3) 0.5087(2) 0.0403(6) Uani 1 1 d .
O12 O 0.2568(3) -0.1666(3) 0.3775(2) 0.0452(7) Uani 1 1 d .
C1 C 0.2896(4) 0.3170(3) 0.4163(3) 0.0337(8) Uani 1 1 d .
C2 C 0.3747(5) 0.4023(5) 0.5435(4) 0.0667(14) Uani 1 1 d .
H2A H 0.3183 0.4250 0.5753 0.100 Uiso 1 1 calc R
H2B H 0.4368 0.4778 0.5532 0.100 Uiso 1 1 calc R
H2C H 0.4233 0.3587 0.5833 0.100 Uiso 1 1 calc R
C3 C 0.0719(3) -0.1176(3) 0.1228(3) 0.0284(7) Uani 1 1 d .
C4 C 0.0345(4) -0.2547(4) 0.0994(3) 0.0459(10) Uani 1 1 d .
H4A H -0.0153 -0.3047 0.0170 0.069 Uiso 1 1 calc R
H4B H -0.0197 -0.2749 0.1344 0.069 Uiso 1 1 calc R
H4C H 0.1142 -0.2731 0.1319 0.069 Uiso 1 1 calc R
C5 C 0.5839(5) 0.2090(6) 0.2943(5) 0.0889(19) Uani 1 1 d .
H5A H 0.5725 0.1209 0.2734 0.133 Uiso 1 1 calc R
H5B H 0.6141 0.2498 0.3761 0.133 Uiso 1 1 calc R
H5C H 0.6492 0.2492 0.2765 0.133 Uiso 1 1 calc R
C6 C 0.4511(4) 0.2202(5) 0.2261(4) 0.0523(11) Uani 1 1 d .
C7 C 0.4541(5) 0.3091(5) 0.1810(4) 0.0580(12) Uani 1 1 d .
H7 H 0.5364 0.3560 0.1918 0.070 Uiso 1 1 calc R
C8 C 0.3414(5) 0.3347(4) 0.1192(4) 0.0539(12) Uani 1 1 d .
C9 C 0.3594(6) 0.4446(5) 0.0814(5) 0.0823(18) Uani 1 1 d .
H9A H 0.2753 0.4327 0.0193 0.123 Uiso 1 1 calc R
H9B H 0.4248 0.4466 0.0550 0.123 Uiso 1 1 calc R
H9C H 0.3893 0.5234 0.1461 0.123 Uiso 1 1 calc R
C10 C -0.1288(6) 0.4179(5) 0.1380(5) 0.0814(18) Uani 1 1 d .
H10A H -0.1055 0.4394 0.0839 0.122 Uiso 1 1 calc R
H10B H -0.0758 0.4866 0.2137 0.122 Uiso 1 1 calc R
H10C H -0.2222 0.4029 0.1127 0.122 Uiso 1 1 calc R
C11 C -0.1017(5) 0.2982(4) 0.1436(3) 0.0472(11) Uani 1 1 d .
C12 C -0.2066(4) 0.1907(4) 0.1161(3) 0.0478(11) Uani 1 1 d .
H12 H -0.2930 0.1920 0.0863 0.057 Uiso 1 1 calc R
C13 C -0.1903(4) 0.0831(4) 0.1302(3) 0.0413(9) Uani 1 1 d .
C14 C -0.3106(5) -0.0245(5) 0.1037(5) 0.0742(15) Uani 1 1 d .
H14A H -0.3231 -0.1007 0.0445 0.111 Uiso 1 1 calc R
H14B H -0.3892 -0.0031 0.0767 0.111 Uiso 1 1 calc R
H14C H -0.2958 -0.0378 0.1729 0.111 Uiso 1 1 calc R
C15 C 0.2276(6) 0.3167(5) 0.7514(4) 0.0717(15) Uani 1 1 d .
H15A H 0.1910 0.3589 0.7031 0.107 Uiso 1 1 calc R
H15B H 0.2991 0.3787 0.8259 0.107 Uiso 1 1 calc R
H15C H 0.1587 0.2688 0.7613 0.107 Uiso 1 1 calc R
C16 C 0.2816(4) 0.2278(4) 0.6941(3) 0.0454(10) Uani 1 1 d .
C17 C 0.4042(4) 0.2213(4) 0.7617(3) 0.0462(10) Uani 1 1 d .
H17 H 0.4491 0.2729 0.8409 0.055 Uiso 1 1 calc R
C18 C 0.4645(4) 0.1443(4) 0.7206(3) 0.0394(9) Uani 1 1 d .
C19 C 0.5984(5) 0.1511(5) 0.8065(4) 0.0633(14) Uani 1 1 d .
H19A H 0.6577 0.1537 0.7736 0.095 Uiso 1 1 calc R
H19B H 0.5864 0.0775 0.8238 0.095 Uiso 1 1 calc R
H19C H 0.6364 0.2262 0.8768 0.095 Uiso 1 1 calc R
C20 C 0.0297(5) -0.2851(5) 0.5473(4) 0.0590(12) Uani 1 1 d .
H20A H -0.0483 -0.2624 0.5313 0.089 Uiso 1 1 calc R
H20B H 0.0869 -0.2509 0.6299 0.089 Uiso 1 1 calc R
H20C H 0.0027 -0.3759 0.5156 0.089 Uiso 1 1 calc R
C21 C 0.1050(4) -0.2313(4) 0.4923(3) 0.0416(9) Uani 1 1 d .
C22 C 0.1488(5) -0.3107(4) 0.4300(4) 0.0491(11) Uani 1 1 d .
H22 H 0.1252 -0.3945 0.4219 0.059 Uiso 1 1 calc R
C23 C 0.2243(4) -0.2757(4) 0.3791(3) 0.0431(10) Uani 1 1 d .
C24 C 0.2705(6) -0.3706(5) 0.3206(5) 0.0726(15) Uani 1 1 d .
H24A H 0.2219 -0.3971 0.2379 0.109 Uiso 1 1 calc R
H24B H 0.2546 -0.4430 0.3390 0.109 Uiso 1 1 calc R
H24C H 0.3647 -0.3323 0.3475 0.109 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
O12 Gd1 O10 145.61(9) . .
O12 Gd1 O9 83.13(9) . .
O10 Gd1 O9 73.74(9) . .
O12 Gd1 O11 73.44(9) . .
O10 Gd1 O11 78.02(10) . .
O9 Gd1 O11 81.05(9) . .
O12 Gd1 O2W 111.70(10) . .
O10 Gd1 O2W 77.60(9) . .
O9 Gd1 O2W 145.24(8) . .
O11 Gd1 O2W 74.08(8) . .
O12 Gd1 O1W 77.86(10) . .
O10 Gd1 O1W 116.97(10) . .
O9 Gd1 O1W 71.96(8) . .
O11 Gd1 O1W 142.52(8) . .
O2W Gd1 O1W 140.33(8) . .
O12 Gd1 O1 137.29(8) . .
O10 Gd1 O1 76.32(9) . .
O9 Gd1 O1 113.39(9) . .
O11 Gd1 O1 145.13(8) . .
O2W Gd1 O1 77.65(8) . .
O1W Gd1 O1 71.36(8) . .
O12 Gd1 O3 78.66(8) . .
O10 Gd1 O3 133.83(8) . .
O9 Gd1 O3 144.38(8) . .
O11 Gd1 O3 121.60(9) . .
O2W Gd1 O3 70.37(8) . .
O1W Gd1 O3 74.41(8) . .
O1 Gd1 O3 65.16(8) . .
O7 Gd2 O6 81.54(11) . .
O7 Gd2 O5 144.70(9) . .
O6 Gd2 O5 71.81(9) . .
O7 Gd2 O8 70.83(10) . .
O6 Gd2 O8 139.96(10) . .
O5 Gd2 O8 143.41(8) . .
O7 Gd2 O2 76.25(10) . .
O6 Gd2 O2 71.76(10) . .
O5 Gd2 O2 115.00(10) . .
O8 Gd2 O2 73.86(10) . .
O7 Gd2 O4 73.99(9) . 2
O6 Gd2 O4 77.41(9) . 2
O5 Gd2 O4 77.86(8) . 2
O8 Gd2 O4 119.67(8) . 2
O2 Gd2 O4 139.64(8) . 2
O7 Gd2 O1 124.76(9) . .
O6 Gd2 O1 95.78(8) . .
O5 Gd2 O1 81.53(8) . .
O8 Gd2 O1 78.01(8) . .
O2 Gd2 O1 51.44(8) . .
O4 Gd2 O1 159.38(8) 2 .
O7 Gd2 O4 107.97(10) . .
O6 Gd2 O4 133.36(9) . .
O5 Gd2 O4 76.61(9) . .
O8 Gd2 O4 83.73(8) . .
O2 Gd2 O4 154.53(8) . .
O4 Gd2 O4 62.87(8) 2 .
O1 Gd2 O4 112.64(7) . .
O7 Gd2 O3 139.15(10) . .
O6 Gd2 O3 139.29(9) . .
O5 Gd2 O3 71.12(8) . .
O8 Gd2 O3 72.58(8) . .
O2 Gd2 O3 110.12(8) . .
O4 Gd2 O3 110.23(7) 2 .
O1 Gd2 O3 62.63(7) . .
O4 Gd2 O3 50.02(7) . .
O7 Gd2 C1 100.09(11) . .
O6 Gd2 C1 82.98(10) . .
O5 Gd2 C1 99.18(10) . .
O8 Gd2 C1 74.30(10) . .
O2 Gd2 C1 25.15(9) . .
O4 Gd2 C1 160.12(9) 2 .
O1 Gd2 C1 26.28(9) . .
O4 Gd2 C1 136.09(8) . .
O3 Gd2 C1 86.84(8) . .
O7 Gd2 C3 127.18(11) . .
O6 Gd2 C3 141.39(10) . .
O5 Gd2 C3 70.67(9) . .
O8 Gd2 C3 78.39(9) . .
O2 Gd2 C3 133.95(9) . .
O4 Gd2 C3 86.16(8) 2 .
O1 Gd2 C3 87.47(8) . .
O4 Gd2 C3 25.17(8) . .
O3 Gd2 C3 24.93(8) . .
C1 Gd2 C3 111.65(9) . .
Gd1 O1W H1WA 109.8 . .
Gd1 O1W H1WB 109.3 . .
H1WA O1W H1WB 109.7 . .
Gd1 O2W H2WA 108.9 . .
Gd1 O2W H2WB 109.9 . .
H2WA O2W H2WB 109.8 . .
C1 O1 Gd1 142.1(2) . .
C1 O1 Gd2 92.72(19) . .
Gd1 O1 Gd2 117.73(9) . .
C1 O2 Gd2 96.2(2) . .
C3 O3 Gd1 149.6(2) . .
C3 O3 Gd2 95.27(19) . .
Gd1 O3 Gd2 114.45(9) . .
C3 O4 Gd2 139.4(2) . 2
C3 O4 Gd2 96.14(19) . .
Gd2 O4 Gd2 117.13(8) 2 .
C13 O5 Gd2 132.2(2) . .
C11 O6 Gd2 134.5(3) . .
C8 O7 Gd2 137.4(3) . .
C6 O8 Gd2 131.5(3) . .
C18 O9 Gd1 133.4(2) . .
C16 O10 Gd1 136.9(3) . .
C21 O11 Gd1 133.1(2) . .
C23 O12 Gd1 138.2(3) . .
O2 C1 O1 119.7(3) . .
O2 C1 C2 120.5(4) . .
O1 C1 C2 119.9(3) . .
O2 C1 Gd2 58.65(19) . .
O1 C1 Gd2 61.00(17) . .
C2 C1 Gd2 179.0(3) . .
C1 C2 H2A 109.5 . .
C1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
C1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
O3 C3 O4 118.2(3) . .
O3 C3 C4 120.0(3) . .
O4 C3 C4 121.8(3) . .
O3 C3 Gd2 59.79(17) . .
O4 C3 Gd2 58.69(17) . .
C4 C3 Gd2 175.1(3) . .
C3 C4 H4A 109.5 . .
C3 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C3 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C6 C5 H5A 109.5 . .
C6 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C6 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
O8 C6 C7 126.6(4) . .
O8 C6 C5 116.2(4) . .
C7 C6 C5 117.1(5) . .
C6 C7 C8 124.4(5) . .
C6 C7 H7 117.8 . .
C8 C7 H7 117.8 . .
O7 C8 C7 123.0(4) . .
O7 C8 C9 117.5(4) . .
C7 C8 C9 119.5(5) . .
C8 C9 H9A 109.5 . .
C8 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C8 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C11 C10 H10A 109.5 . .
C11 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C11 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
O6 C11 C12 124.6(4) . .
O6 C11 C10 115.6(4) . .
C12 C11 C10 119.7(4) . .
C13 C12 C11 124.3(4) . .
C13 C12 H12 117.9 . .
C11 C12 H12 117.9 . .
O5 C13 C12 125.2(4) . .
O5 C13 C14 115.3(4) . .
C12 C13 C14 119.4(4) . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C16 C15 H15A 109.5 . .
C16 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C16 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
O10 C16 C17 124.7(4) . .
O10 C16 C15 115.7(4) . .
C17 C16 C15 119.6(4) . .
C18 C17 C16 125.4(3) . .
C18 C17 H17 117.3 . .
C16 C17 H17 117.3 . .
O9 C18 C17 125.8(3) . .
O9 C18 C19 116.2(4) . .
C17 C18 C19 118.1(3) . .
C18 C19 H19A 109.5 . .
C18 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C18 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C21 C20 H20A 109.5 . .
C21 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C21 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
O11 C21 C22 125.4(4) . .
O11 C21 C20 116.6(4) . .
C22 C21 C20 118.0(4) . .
C23 C22 C21 125.7(4) . .
C23 C22 H22 117.2 . .
C21 C22 H22 117.2 . .
O12 C23 C22 123.7(4) . .
O12 C23 C24 116.9(4) . .
C22 C23 C24 119.3(4) . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O12 2.295(3) .
Gd1 O10 2.317(2) .
Gd1 O9 2.385(2) .
Gd1 O11 2.396(3) .
Gd1 O2W 2.427(2) .
Gd1 O1W 2.439(3) .
Gd1 O1 2.453(2) .
Gd1 O3 2.493(2) .
Gd2 O7 2.323(3) .
Gd2 O6 2.355(3) .
Gd2 O5 2.374(3) .
Gd2 O8 2.433(2) .
Gd2 O2 2.489(3) .
Gd2 O4 2.518(2) 2
Gd2 O1 2.536(2) .
Gd2 O4 2.561(2) .
Gd2 O3 2.587(2) .
Gd2 C1 2.897(3) .
Gd2 C3 2.981(3) .
O1W H1WA 0.8499 .
O1W H1WB 0.8500 .
O2W H2WA 0.8500 .
O2W H2WB 0.8499 .
O1 C1 1.284(4) .
O2 C1 1.239(4) .
O3 C3 1.262(4) .
O4 C3 1.275(4) .
O4 Gd2 2.518(2) 2
O5 C13 1.276(4) .
O6 C11 1.269(5) .
O7 C8 1.254(5) .
O8 C6 1.291(5) .
O9 C18 1.278(4) .
O10 C16 1.263(5) .
O11 C21 1.275(5) .
O12 C23 1.273(5) .
C1 C2 1.502(5) .
C2 H2A 0.9600 .
C2 H2B 0.9600 .
C2 H2C 0.9600 .
C3 C4 1.486(5) .
C4 H4A 0.9600 .
C4 H4B 0.9600 .
C4 H4C 0.9600 .
C5 C6 1.517(6) .
C5 H5A 0.9600 .
C5 H5B 0.9600 .
C5 H5C 0.9600 .
C6 C7 1.362(6) .
C7 C8 1.403(6) .
C7 H7 0.9300 .
C8 C9 1.533(6) .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 C11 1.526(6) .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 C12 1.400(6) .
C12 C13 1.378(6) .
C12 H12 0.9300 .
C13 C14 1.516(6) .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 C16 1.516(6) .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 C17 1.396(6) .
C17 C18 1.384(5) .
C17 H17 0.9300 .
C18 C19 1.509(5) .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 C21 1.516(6) .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 C22 1.395(6) .
C22 C23 1.387(6) .
C22 H22 0.9300 .
C23 C24 1.502(6) .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 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
O1W H1WA O8 0.85 1.93 2.778(3) 179.3 .
O1W H1WB O9 0.85 2.16 2.969(4) 159.1 2_656
O2W H2WA O5 0.85 1.93 2.778(3) 179.2 .
O2W H2WB O11 0.85 2.13 2.962(4) 165.8 2_556
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
O12 Gd1 O1 C1 -103.5(4) . .
O10 Gd1 O1 C1 67.8(4) . .
O9 Gd1 O1 C1 2.5(4) . .
O11 Gd1 O1 C1 111.5(4) . .
O2W Gd1 O1 C1 147.8(4) . .
O1W Gd1 O1 C1 -57.3(4) . .
O3 Gd1 O1 C1 -138.3(4) . .
O12 Gd1 O1 Gd2 36.30(19) . .
O10 Gd1 O1 Gd2 -152.45(13) . .
O9 Gd1 O1 Gd2 142.34(10) . .
O11 Gd1 O1 Gd2 -108.76(15) . .
O2W Gd1 O1 Gd2 -72.41(11) . .
O1W Gd1 O1 Gd2 82.46(11) . .
O3 Gd1 O1 Gd2 1.46(9) . .
O7 Gd2 O1 C1 22.5(2) . .
O6 Gd2 O1 C1 -61.2(2) . .
O5 Gd2 O1 C1 -131.7(2) . .
O8 Gd2 O1 C1 78.8(2) . .
O2 Gd2 O1 C1 0.0(2) . .
O4 Gd2 O1 C1 -130.5(2) 2 .
O4 Gd2 O1 C1 156.7(2) . .
O3 Gd2 O1 C1 155.2(2) . .
C3 Gd2 O1 C1 157.4(2) . .
O7 Gd2 O1 Gd1 -134.09(13) . .
O6 Gd2 O1 Gd1 142.21(12) . .
O5 Gd2 O1 Gd1 71.63(11) . .
O8 Gd2 O1 Gd1 -77.86(11) . .
O2 Gd2 O1 Gd1 -156.67(17) . .
O4 Gd2 O1 Gd1 72.9(2) 2 .
O4 Gd2 O1 Gd1 0.04(13) . .
O3 Gd2 O1 Gd1 -1.44(9) . .
C1 Gd2 O1 Gd1 -156.6(3) . .
C3 Gd2 O1 Gd1 0.80(11) . .
O7 Gd2 O2 C1 -161.0(3) . .
O6 Gd2 O2 C1 113.5(3) . .
O5 Gd2 O2 C1 54.6(3) . .
O8 Gd2 O2 C1 -87.3(2) . .
O4 Gd2 O2 C1 155.6(2) 2 .
O1 Gd2 O2 C1 0.0(2) . .
O4 Gd2 O2 C1 -58.0(3) . .
O3 Gd2 O2 C1 -23.3(3) . .
C3 Gd2 O2 C1 -32.1(3) . .
O12 Gd1 O3 C3 35.1(4) . .
O10 Gd1 O3 C3 -131.8(4) . .
O9 Gd1 O3 C3 95.8(5) . .
O11 Gd1 O3 C3 -27.2(5) . .
O2W Gd1 O3 C3 -83.0(4) . .
O1W Gd1 O3 C3 115.5(4) . .
O1 Gd1 O3 C3 -168.2(5) . .
O12 Gd1 O3 Gd2 -158.12(12) . .
O10 Gd1 O3 Gd2 34.92(17) . .
O9 Gd1 O3 Gd2 -97.42(15) . .
O11 Gd1 O3 Gd2 139.57(10) . .
O2W Gd1 O3 Gd2 83.72(11) . .
O1W Gd1 O3 Gd2 -77.72(11) . .
O1 Gd1 O3 Gd2 -1.40(9) . .
O7 Gd2 O3 C3 -72.8(2) . .
O6 Gd2 O3 C3 110.0(2) . .
O5 Gd2 O3 C3 84.6(2) . .
O8 Gd2 O3 C3 -100.1(2) . .
O2 Gd2 O3 C3 -164.9(2) . .
O4 Gd2 O3 C3 15.9(2) 2 .
O1 Gd2 O3 C3 174.7(2) . .
O4 Gd2 O3 C3 -3.53(19) . .
C1 Gd2 O3 C3 -174.6(2) . .
O7 Gd2 O3 Gd1 113.89(14) . .
O6 Gd2 O3 Gd1 -63.30(16) . .
O5 Gd2 O3 Gd1 -88.71(11) . .
O8 Gd2 O3 Gd1 86.64(11) . .
O2 Gd2 O3 Gd1 21.80(13) . .
O4 Gd2 O3 Gd1 -157.44(9) 2 .
O1 Gd2 O3 Gd1 1.38(9) . .
O4 Gd2 O3 Gd1 -176.84(15) . .
C1 Gd2 O3 Gd1 12.10(11) . .
C3 Gd2 O3 Gd1 -173.3(3) . .
O7 Gd2 O4 C3 143.5(2) . .
O6 Gd2 O4 C3 -121.2(2) . .
O5 Gd2 O4 C3 -72.9(2) . .
O8 Gd2 O4 C3 76.0(2) . .
O2 Gd2 O4 C3 47.7(3) . .
O4 Gd2 O4 C3 -156.0(3) 2 .
O1 Gd2 O4 C3 1.8(2) . .
O3 Gd2 O4 C3 3.49(19) . .
C1 Gd2 O4 C3 16.4(3) . .
O7 Gd2 O4 Gd2 -60.53(13) . 2
O6 Gd2 O4 Gd2 34.83(16) . 2
O5 Gd2 O4 Gd2 83.05(11) . 2
O8 Gd2 O4 Gd2 -128.02(11) . 2
O2 Gd2 O4 Gd2 -156.25(16) . 2
O4 Gd2 O4 Gd2 0.0 2 2
O1 Gd2 O4 Gd2 157.78(9) . 2
O3 Gd2 O4 Gd2 159.50(15) . 2
C1 Gd2 O4 Gd2 172.43(11) . 2
C3 Gd2 O4 Gd2 156.0(3) . 2
O7 Gd2 O5 C13 -14.5(4) . .
O6 Gd2 O5 C13 28.4(3) . .
O8 Gd2 O5 C13 -176.1(3) . .
O2 Gd2 O5 C13 87.3(3) . .
O4 Gd2 O5 C13 -52.1(3) 2 .
O1 Gd2 O5 C13 127.4(3) . .
O4 Gd2 O5 C13 -116.8(3) . .
O3 Gd2 O5 C13 -168.7(4) . .
C1 Gd2 O5 C13 107.9(3) . .
C3 Gd2 O5 C13 -142.3(4) . .
O7 Gd2 O6 C11 132.6(4) . .
O5 Gd2 O6 C11 -24.0(4) . .
O8 Gd2 O6 C11 178.7(3) . .
O2 Gd2 O6 C11 -149.2(4) . .
O4 Gd2 O6 C11 57.2(4) 2 .
O1 Gd2 O6 C11 -103.1(4) . .
O4 Gd2 O6 C11 25.8(4) . .
O3 Gd2 O6 C11 -49.3(4) . .
C1 Gd2 O6 C11 -126.1(4) . .
C3 Gd2 O6 C11 -9.9(4) . .
O6 Gd2 O7 C8 122.1(5) . .
O5 Gd2 O7 C8 163.0(4) . .
O8 Gd2 O7 C8 -28.5(5) . .
O2 Gd2 O7 C8 48.9(5) . .
O4 Gd2 O7 C8 -158.6(5) 2 .
O1 Gd2 O7 C8 30.9(5) . .
O4 Gd2 O7 C8 -104.9(5) . .
O3 Gd2 O7 C8 -56.0(5) . .
C1 Gd2 O7 C8 40.9(5) . .
C3 Gd2 O7 C8 -86.4(5) . .
O7 Gd2 O8 C6 20.7(3) . .
O6 Gd2 O8 C6 -28.4(4) . .
O5 Gd2 O8 C6 -170.4(3) . .
O2 Gd2 O8 C6 -60.0(3) . .
O4 Gd2 O8 C6 78.4(4) 2 .
O1 Gd2 O8 C6 -113.0(3) . .
O4 Gd2 O8 C6 132.2(3) . .
O3 Gd2 O8 C6 -177.8(4) . .
C1 Gd2 O8 C6 -86.2(3) . .
C3 Gd2 O8 C6 157.1(4) . .
O12 Gd1 O9 C18 -157.4(3) . .
O10 Gd1 O9 C18 -3.1(3) . .
O11 Gd1 O9 C18 -83.2(3) . .
O2W Gd1 O9 C18 -38.7(4) . .
O1W Gd1 O9 C18 123.2(4) . .
O1 Gd1 O9 C18 63.6(4) . .
O3 Gd1 O9 C18 143.1(3) . .
O12 Gd1 O10 C16 52.9(5) . .
O9 Gd1 O10 C16 3.2(4) . .
O11 Gd1 O10 C16 87.3(4) . .
O2W Gd1 O10 C16 163.3(4) . .
O1W Gd1 O10 C16 -56.1(4) . .
O1 Gd1 O10 C16 -116.6(4) . .
O3 Gd1 O10 C16 -150.1(4) . .
O12 Gd1 O11 C21 -7.0(3) . .
O10 Gd1 O11 C21 -167.6(3) . .
O9 Gd1 O11 C21 -92.4(3) . .
O2W Gd1 O11 C21 112.1(3) . .
O1W Gd1 O11 C21 -48.5(4) . .
O1 Gd1 O11 C21 149.1(3) . .
O3 Gd1 O11 C21 57.9(3) . .
O10 Gd1 O12 C23 40.5(5) . .
O9 Gd1 O12 C23 88.0(4) . .
O11 Gd1 O12 C23 5.3(4) . .
O2W Gd1 O12 C23 -59.4(4) . .
O1W Gd1 O12 C23 161.0(4) . .
O1 Gd1 O12 C23 -154.7(3) . .
O3 Gd1 O12 C23 -122.8(4) . .
Gd2 O2 C1 O1 -0.1(4) . .
Gd2 O2 C1 C2 -179.4(4) . .
Gd1 O1 C1 O2 145.2(3) . .
Gd2 O1 C1 O2 0.1(4) . .
Gd1 O1 C1 C2 -35.5(6) . .
Gd2 O1 C1 C2 179.4(4) . .
Gd1 O1 C1 Gd2 145.1(4) . .
O7 Gd2 C1 O2 18.7(3) . .
O6 Gd2 C1 O2 -61.3(2) . .
O5 Gd2 C1 O2 -131.5(2) . .
O8 Gd2 C1 O2 85.4(2) . .
O4 Gd2 C1 O2 -51.9(4) 2 .
O1 Gd2 C1 O2 -179.9(4) . .
O4 Gd2 C1 O2 148.3(2) . .
O3 Gd2 C1 O2 158.2(2) . .
C3 Gd2 C1 O2 155.7(2) . .
O7 Gd2 C1 O1 -161.3(2) . .
O6 Gd2 C1 O1 118.6(2) . .
O5 Gd2 C1 O1 48.4(2) . .
O8 Gd2 C1 O1 -94.7(2) . .
O2 Gd2 C1 O1 179.9(4) . .
O4 Gd2 C1 O1 128.0(3) 2 .
O4 Gd2 C1 O1 -31.8(3) . .
O3 Gd2 C1 O1 -21.9(2) . .
C3 Gd2 C1 O1 -24.4(2) . .
O7 Gd2 C1 C2 48(19) . .
O6 Gd2 C1 C2 -32(19) . .
O5 Gd2 C1 C2 -102(19) . .
O8 Gd2 C1 C2 115(19) . .
O2 Gd2 C1 C2 30(18) . .
O4 Gd2 C1 C2 -22(19) 2 .
O1 Gd2 C1 C2 -150(19) . .
O4 Gd2 C1 C2 178(100) . .
O3 Gd2 C1 C2 -172(100) . .
C3 Gd2 C1 C2 -175(100) . .
Gd1 O3 C3 O4 174.1(3) . .
Gd2 O3 C3 O4 6.2(3) . .
Gd1 O3 C3 C4 -6.4(7) . .
Gd2 O3 C3 C4 -174.3(3) . .
Gd1 O3 C3 Gd2 167.9(5) . .
Gd2 O4 C3 O3 -152.4(2) 2 .
Gd2 O4 C3 O3 -6.2(3) . .
Gd2 O4 C3 C4 28.0(5) 2 .
Gd2 O4 C3 C4 174.2(3) . .
Gd2 O4 C3 Gd2 -146.2(3) 2 .
O7 Gd2 C3 O3 128.3(2) . .
O6 Gd2 C3 O3 -100.8(2) . .
O5 Gd2 C3 O3 -86.6(2) . .
O8 Gd2 C3 O3 73.6(2) . .
O2 Gd2 C3 O3 19.9(3) . .
O4 Gd2 C3 O3 -165.1(2) 2 .
O1 Gd2 C3 O3 -4.7(2) . .
O4 Gd2 C3 O3 173.6(3) . .
C1 Gd2 C3 O3 5.8(2) . .
O7 Gd2 C3 O4 -45.3(2) . .
O6 Gd2 C3 O4 85.5(2) . .
O5 Gd2 C3 O4 99.7(2) . .
O8 Gd2 C3 O4 -100.1(2) . .
O2 Gd2 C3 O4 -153.76(18) . .
O4 Gd2 C3 O4 21.3(2) 2 .
O1 Gd2 C3 O4 -178.4(2) . .
O3 Gd2 C3 O4 -173.6(3) . .
C1 Gd2 C3 O4 -167.82(19) . .
O7 Gd2 C3 C4 -142(3) . .
O6 Gd2 C3 C4 -12(3) . .
O5 Gd2 C3 C4 3(3) . .
O8 Gd2 C3 C4 163(3) . .
O2 Gd2 C3 C4 109(3) . .
O4 Gd2 C3 C4 -76(3) 2 .
O1 Gd2 C3 C4 84(3) . .
O4 Gd2 C3 C4 -97(3) . .
O3 Gd2 C3 C4 89(3) . .
C1 Gd2 C3 C4 95(3) . .
Gd2 O8 C6 C7 -14.4(7) . .
Gd2 O8 C6 C5 162.6(3) . .
O8 C6 C7 C8 -0.8(8) . .
C5 C6 C7 C8 -177.8(5) . .
Gd2 O7 C8 C7 27.0(8) . .
Gd2 O7 C8 C9 -151.8(4) . .
C6 C7 C8 O7 -3.8(8) . .
C6 C7 C8 C9 175.0(5) . .
Gd2 O6 C11 C12 14.4(6) . .
Gd2 O6 C11 C10 -166.3(3) . .
O6 C11 C12 C13 6.5(7) . .
C10 C11 C12 C13 -172.8(4) . .
Gd2 O5 C13 C12 -24.2(6) . .
Gd2 O5 C13 C14 157.9(3) . .
C11 C12 C13 O5 -1.2(7) . .
C11 C12 C13 C14 176.6(4) . .
Gd1 O10 C16 C17 -2.4(7) . .
Gd1 O10 C16 C15 177.3(3) . .
O10 C16 C17 C18 -0.4(8) . .
C15 C16 C17 C18 179.9(5) . .
Gd1 O9 C18 C17 2.4(6) . .
Gd1 O9 C18 C19 -176.6(3) . .
C16 C17 C18 O9 0.3(7) . .
C16 C17 C18 C19 179.3(4) . .
Gd1 O11 C21 C22 5.3(6) . .
Gd1 O11 C21 C20 -175.8(3) . .
O11 C21 C22 C23 2.2(7) . .
C20 C21 C22 C23 -176.7(4) . .
Gd1 O12 C23 C22 -1.6(7) . .
Gd1 O12 C23 C24 177.6(3) . .
C21 C22 C23 O12 -4.3(7) . .
C21 C22 C23 C24 176.5(4) . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168337709
