#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/92/7209236.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_7209236
loop_
_publ_author_name
'Luo, Yun'
'Bernot, Kevin'
'Calvez, Guillaume'
'Freslon, Stéphane'
'Daiguebonne, Carole'
'Guillou, Olivier'
'Kerbellec, Nicolas'
'Roisnel, Thierry'
_publ_section_title
;
 1,2,4,5-Benzene-tetra-carboxylic acid: a versatile ligand for high
 dimensional lanthanide-based coordination polymers
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              1882
_journal_paper_doi               10.1039/c2ce26940f
_journal_volume                  15
_journal_year                    2013
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C20 H16.5 Gd2.5 O22'
_chemical_formula_sum            'C20 H16.5 Gd2.5 O22'
_chemical_formula_weight         1001.96
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2012-11-22T14:16:00-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                106.5050(10)
_cell_angle_beta                 97.6840(10)
_cell_angle_gamma                101.9810(10)
_cell_formula_units_Z            2
_cell_length_a                   9.53380(10)
_cell_length_b                   11.7159(2)
_cell_length_c                   14.7503(3)
_cell_measurement_reflns_used    7214
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      34.972
_cell_measurement_theta_min      2.037
_cell_measurement_wavelength     0.71073
_cell_volume                     1512.30(5)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0712
_diffrn_reflns_av_unetI/netI     0.0635
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            27451
_diffrn_reflns_theta_full        34.98
_diffrn_reflns_theta_max         34.98
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    5.511
_exptl_absorpt_correction_T_max  0.4783
_exptl_absorpt_correction_T_min  0.2696
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
'P. Coppens in Crystallographic Computing ed F.R. Ahmed, S.R. Hall and C.P. Huber,
Copenhagen, Munksgaard, (1970) pp 255-270'
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    2.2
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             945
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         3.649
_refine_diff_density_min         -2.901
_refine_diff_density_rms         0.286
_refine_ls_extinction_coef       0.0025(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         13226
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0448
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0641P)²+7.4945P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1347
_refine_ls_wR_factor_ref         0.1399
_reflns_number_gt                11315
_reflns_number_total             13226
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26940f.txt
_cod_data_source_block           job
_cod_original_cell_volume        1512.30(4)
_cod_original_formula_sum        'C20 H16.50 Gd2.50 O22'
_cod_database_code               7209236
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 0.023823(19) 0.415410(16) 0.327461(13) 0.01291(6) Uani 1 1 d .
Gd2 Gd 0.012283(18) 0.901921(16) 0.355409(13) 0.01247(6) Uani 1 1 d .
Gd3 Gd -0.51525(5) 0.18134(4) 0.08933(3) 0.02157(9) Uani 0.5 1 d P
O7 O 0.2655(4) 0.8844(4) 0.3697(3) 0.0256(7) Uani 1 1 d .
O8 O 0.1338(3) 0.8089(3) 0.4608(2) 0.0166(5) Uani 1 1 d .
C18 C -0.0058(6) -0.0189(4) 0.0877(3) 0.0211(8) Uani 1 1 d .
O3A O 0.2790(10) 0.3941(7) 0.3596(6) 0.0219(3) Uani 0.5 1 d P
O3B O 0.2650(10) 0.3668(7) 0.3461(6) 0.0219(3) Uani 0.5 1 d P
O4 O 0.1337(4) 0.3087(3) 0.4430(2) 0.0219(3) Uani 1 1 d .
O5 O 0.1374(4) 0.5620(3) 0.4770(2) 0.0209(6) Uani 1 1 d .
O6 O -0.1875(3) 0.3097(3) 0.3730(2) 0.0189(5) Uani 1 1 d .
O13 O 0.0929(4) 0.3135(3) 0.1699(2) 0.0219(3) Uani 1 1 d .
C11 C 0.1034(6) 0.6101(4) 0.0495(3) 0.0240(8) Uani 1 1 d .
H11 H 0.1727 0.6844 0.0825 0.029 Uiso 1 1 calc R
O1 O 0.1280(3) 0.0750(3) 0.4978(2) 0.0195(6) Uani 1 1 d .
O2 O 0.2178(3) 0.2232(3) 0.6343(2) 0.0209(6) Uani 1 1 d .
O9 O -0.0103(4) 0.7014(3) 0.2392(3) 0.0248(7) Uani 1 1 d .
O14 O -0.0384(4) 0.1937(3) 0.2360(2) 0.0219(3) Uani 1 1 d .
OW1 O -0.1232(4) 1.0564(3) 0.3587(3) 0.0242(6) Uani 1 1 d .
C17 C 0.0158(6) 0.0997(4) 0.0824(3) 0.0220(8) Uani 1 1 d .
O11 O -0.1572(4) 0.4055(3) 0.1925(2) 0.0227(6) Uani 1 1 d .
C2 C 0.3787(4) 0.2859(4) 0.4569(3) 0.0163(6) Uani 1 1 d .
O10 O 0.1271(4) 0.5746(3) 0.2645(2) 0.0206(6) Uani 1 1 d .
C5 C 0.3780(4) 0.7871(4) 0.4697(3) 0.0158(6) Uani 1 1 d .
OW2 O -0.1295(4) 0.5574(3) 0.3695(3) 0.0244(7) Uani 1 1 d .
C15 C 0.0450(5) 0.6124(4) 0.2101(3) 0.0170(6) Uani 1 1 d .
O16 O -0.1170(4) 0.8853(3) 0.1917(2) 0.0227(6) Uani 1 1 d .
O12A O -0.3159(12) 0.3058(10) 0.0489(7) 0.041(2) Uani 0.5 1 d P
O12B O -0.2611(12) 0.2635(10) 0.0537(7) 0.041(2) Uani 0.5 1 d P
OW4 O -0.3657(6) 0.1441(6) 0.2059(6) 0.0247(15) Uani 0.5 1 d P
O15 O 0.1123(4) 0.9967(4) 0.2454(3) 0.0251(7) Uani 1 1 d .
C4 C 0.3630(4) 0.7102(4) 0.5274(3) 0.0137(6) Uani 1 1 d .
C6 C 0.4851(4) 0.1734(4) 0.5506(3) 0.0174(7) Uani 1 1 d .
H6 H 0.4738 0.1212 0.5877 0.021 Uiso 1 1 calc R
OW6 O -0.3737(10) 0.0459(10) 0.0143(7) 0.044(2) Uani 0.5 1 d P
C9 C 0.2167(4) 0.6508(3) 0.5440(3) 0.0138(6) Uani 1 1 d .
C19 C -0.0034(5) 0.9546(4) 0.1816(3) 0.0190(7) Uani 1 1 d .
C1 C 0.3645(4) 0.2111(4) 0.5163(3) 0.0158(6) Uani 1 1 d .
C12 C 0.0181(5) 0.5504(4) 0.1018(3) 0.0175(7) Uani 1 1 d .
C7 C 0.2265(4) 0.1680(4) 0.5496(3) 0.0149(6) Uani 1 1 d .
OW3 O -0.4427(7) 0.3808(8) 0.2257(6) 0.0306(16) Uani 0.5 1 d P
C20 C 0.0269(5) 0.2088(4) 0.1683(3) 0.0210(7) Uani 1 1 d .
C13 C -0.0866(5) 0.4395(4) 0.0509(3) 0.0214(8) Uani 1 1 d .
C16 C 0.0226(6) 0.1184(4) -0.0054(3) 0.0248(9) Uani 1 1 d .
H16 H 0.0385 0.1978 -0.0094 0.03 Uiso 1 1 calc R
C10 C 0.2523(4) 0.8288(4) 0.4308(3) 0.0150(6) Uani 1 1 d .
C14 C -0.1851(7) 0.3720(5) 0.1010(4) 0.0374(14) Uani 1 1 d .
C3 C 0.5159(4) 0.3242(4) 0.4362(3) 0.0170(7) Uani 1 1 d .
H3 H 0.5266 0.3739 0.397 0.02 Uiso 1 1 calc R
OW7 O -0.6341(9) 0.0962(10) -0.0774(6) 0.040(2) Uani 0.5 1 d P
OW5 O -0.6708(8) 0.1797(7) 0.2049(6) 0.0276(14) Uani 0.5 1 d P
C8 C 0.2543(4) 0.3272(4) 0.4159(3) 0.0177(7) Uani 1 1 d .
OW8 O -0.6602(14) 0.3065(10) 0.0505(11) 0.078(5) Uani 0.5 1 d P
OW9 O -0.6463(12) -0.0251(8) 0.0777(9) 0.113(4) Uani 1 1 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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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 O10 84.06(11) . .
O5 Gd1 O11 135.05(12) . .
O10 Gd1 O11 72.98(11) . .
O5 Gd1 O6 99.03(11) . .
O10 Gd1 O6 147.62(11) . .
O11 Gd1 O6 82.82(11) . .
O5 Gd1 OW2 71.70(12) . .
O10 Gd1 OW2 78.59(12) . .
O11 Gd1 OW2 66.25(12) . .
O6 Gd1 OW2 72.03(12) . .
O5 Gd1 O14 143.72(12) . .
O10 Gd1 O14 123.64(11) . .
O11 Gd1 O14 79.51(12) . .
O6 Gd1 O14 70.62(11) . .
OW2 Gd1 O14 131.61(12) . .
O5 Gd1 O3B 80.7(2) . .
O10 Gd1 O3B 88.8(2) . .
O11 Gd1 O3B 135.0(2) . .
O6 Gd1 O3B 123.6(2) . .
OW2 Gd1 O3B 150.58(19) . .
O14 Gd1 O3B 77.38(18) . .
O5 Gd1 O3A 74.20(19) . .
O10 Gd1 O3A 85.0(2) . .
O11 Gd1 O3A 138.6(2) . .
O6 Gd1 O3A 127.0(2) . .
OW2 Gd1 O3A 143.36(19) . .
O14 Gd1 O3A 84.61(18) . .
O3B Gd1 O3A 7.2(2) . .
O5 Gd1 O13 138.30(12) . .
O10 Gd1 O13 72.09(11) . .
O11 Gd1 O13 69.86(11) . .
O6 Gd1 O13 119.49(11) . .
OW2 Gd1 O13 132.54(11) . .
O14 Gd1 O13 52.32(11) . .
O3B Gd1 O13 65.4(2) . .
O3A Gd1 O13 70.2(2) . .
O5 Gd1 O4 70.31(11) . .
O10 Gd1 O4 133.90(11) . .
O11 Gd1 O4 149.86(12) . .
O6 Gd1 O4 75.96(11) . .
OW2 Gd1 O4 124.69(11) . .
O14 Gd1 O4 73.43(11) . .
O3B Gd1 O4 50.6(2) . .
O3A Gd1 O4 51.9(2) . .
O13 Gd1 O4 102.38(11) . .
O5 Gd1 C20 150.05(13) . .
O10 Gd1 C20 97.57(12) . .
O11 Gd1 C20 72.69(13) . .
O6 Gd1 C20 95.33(12) . .
OW2 Gd1 C20 138.09(13) . .
O14 Gd1 C20 26.45(12) . .
O3B Gd1 C20 69.4(2) . .
O3A Gd1 C20 76.1(2) . .
O13 Gd1 C20 25.86(12) . .
O4 Gd1 C20 88.08(12) . .
O5 Gd1 C8 71.97(12) . .
O10 Gd1 C8 110.63(12) . .
O11 Gd1 C8 152.28(12) . .
O6 Gd1 C8 100.84(12) . .
OW2 Gd1 C8 141.19(12) . .
O14 Gd1 C8 75.99(12) . .
O3B Gd1 C8 25.1(2) . .
O3A Gd1 C8 26.4(2) . .
O13 Gd1 C8 84.85(11) . .
O4 Gd1 C8 25.64(11) . .
C20 Gd1 C8 79.60(13) . .
O1 Gd2 O15 95.13(12) 1_565 .
O1 Gd2 O2 114.75(11) 1_565 2_566
O15 Gd2 O2 138.98(12) . 2_566
O1 Gd2 OW1 72.82(12) 1_565 .
O15 Gd2 OW1 78.41(13) . .
O2 Gd2 OW1 84.14(12) 2_566 .
O1 Gd2 O9 154.50(12) 1_565 .
O15 Gd2 O9 88.88(13) . .
O2 Gd2 O9 76.14(12) 2_566 .
OW1 Gd2 O9 132.53(12) . .
O1 Gd2 O8 77.22(11) 1_565 .
O15 Gd2 O8 128.11(11) . .
O2 Gd2 O8 87.32(11) 2_566 .
OW1 Gd2 O8 141.71(11) . .
O9 Gd2 O8 80.52(11) . .
O1 Gd2 O7 80.08(13) 1_565 .
O15 Gd2 O7 74.71(12) . .
O2 Gd2 O7 135.19(12) 2_566 .
OW1 Gd2 O7 139.57(13) . .
O9 Gd2 O7 76.72(13) . .
O8 Gd2 O7 53.41(10) . .
O1 Gd2 O16 132.55(11) 1_565 .
O15 Gd2 O16 53.55(12) . .
O2 Gd2 O16 85.47(11) 2_566 .
OW1 Gd2 O16 66.95(12) . .
O9 Gd2 O16 68.78(12) . .
O8 Gd2 O16 149.29(11) . .
O7 Gd2 O16 116.35(12) . .
O1 Gd2 O1 64.46(12) 1_565 2_566
O15 Gd2 O1 146.57(12) . 2_566
O2 Gd2 O1 50.30(10) 2_566 2_566
OW1 Gd2 O1 70.52(11) . 2_566
O9 Gd2 O1 121.23(12) . 2_566
O8 Gd2 O1 75.36(10) . 2_566
O7 Gd2 O1 123.04(11) . 2_566
O16 Gd2 O1 120.53(11) . 2_566
O1 Gd2 C19 115.09(12) 1_565 .
O15 Gd2 C19 26.63(13) . .
O2 Gd2 C19 112.37(13) 2_566 .
OW1 Gd2 C19 70.38(12) . .
O9 Gd2 C19 77.98(12) . .
O8 Gd2 C19 145.98(11) . .
O7 Gd2 C19 95.84(12) . .
O16 Gd2 C19 26.93(12) . .
O1 Gd2 C19 138.60(11) 2_566 .
O1 Gd2 C10 77.85(11) 1_565 .
O15 Gd2 C10 101.30(12) . .
O2 Gd2 C10 111.64(12) 2_566 .
OW1 Gd2 C10 150.48(12) . .
O9 Gd2 C10 76.68(12) . .
O8 Gd2 C10 26.82(10) . .
O7 Gd2 C10 26.59(11) . .
O16 Gd2 C10 136.36(12) . .
O1 Gd2 C10 99.77(11) 2_566 .
C19 Gd2 C10 121.10(12) . .
O1 Gd2 C7 89.78(11) 1_565 2_566
O15 Gd2 C7 151.27(12) . 2_566
O2 Gd2 C7 24.97(11) 2_566 2_566
OW1 Gd2 C7 76.06(12) . 2_566
O9 Gd2 C7 98.73(12) . 2_566
O8 Gd2 C7 80.58(10) . 2_566
O7 Gd2 C7 133.98(11) . 2_566
O16 Gd2 C7 103.54(11) . 2_566
O1 Gd2 C7 25.32(10) 2_566 2_566
C19 Gd2 C7 128.50(12) . 2_566
C10 Gd2 C7 107.41(11) . 2_566
OW4 Gd3 OW8 147.5(4) . .
OW4 Gd3 OW7 142.1(3) . .
OW8 Gd3 OW7 70.3(4) . .
OW4 Gd3 O12A 93.4(3) . .
OW8 Gd3 O12A 87.8(5) . .
OW7 Gd3 O12A 90.2(3) . .
OW4 Gd3 OW5 80.2(3) . .
OW8 Gd3 OW5 80.0(5) . .
OW7 Gd3 OW5 116.5(3) . .
O12A Gd3 OW5 144.0(3) . .
OW4 Gd3 OW6 70.5(3) . .
OW8 Gd3 OW6 139.7(5) . .
OW7 Gd3 OW6 74.6(3) . .
O12A Gd3 OW6 72.9(4) . .
OW5 Gd3 OW6 134.8(3) . .
OW4 Gd3 OW9 79.0(3) . .
OW8 Gd3 OW9 115.9(4) . .
OW7 Gd3 OW9 77.6(4) . .
O12A Gd3 OW9 146.7(4) . .
OW5 Gd3 OW9 67.0(3) . .
OW6 Gd3 OW9 74.0(4) . .
OW4 Gd3 OW3 76.2(2) . .
OW8 Gd3 OW3 72.7(4) . .
OW7 Gd3 OW3 140.7(3) . .
O12A Gd3 OW3 75.5(3) . .
OW5 Gd3 OW3 68.6(2) . .
OW6 Gd3 OW3 131.9(3) . .
OW9 Gd3 OW3 131.9(3) . .
OW4 Gd3 OW6 96.3(3) . 2_455
OW8 Gd3 OW6 111.0(4) . 2_455
OW7 Gd3 OW6 50.8(4) . 2_455
O12A Gd3 OW6 120.4(3) . 2_455
OW5 Gd3 OW6 95.5(3) . 2_455
OW6 Gd3 OW6 56.1(4) . 2_455
OW9 Gd3 OW6 31.3(3) . 2_455
OW3 Gd3 OW6 163.1(3) . 2_455
OW4 Gd3 O12B 79.6(3) . .
OW8 Gd3 O12B 105.6(5) . .
OW7 Gd3 O12B 94.1(3) . .
O12A Gd3 O12B 17.9(3) . .
OW5 Gd3 O12B 148.6(3) . .
OW6 Gd3 O12B 57.5(4) . .
OW9 Gd3 O12B 131.2(4) . .
OW3 Gd3 O12B 83.4(3) . .
OW6 Gd3 O12B 110.4(3) 2_455 .
C10 O7 Gd2 92.7(2) . .
C10 O8 Gd2 93.0(2) . .
C16 C18 C17 120.5(4) 2 .
C16 C18 C19 116.9(4) 2 1_545
C17 C18 C19 122.5(4) . 1_545
C8 O3A Gd1 95.5(5) . .
C8 O3B Gd1 97.6(5) . .
C8 O4 Gd1 90.8(3) . .
C9 O5 Gd1 165.6(3) . .
C9 O6 Gd1 122.1(3) 2_566 .
C20 O13 Gd1 91.9(3) . .
C13 C11 C12 121.7(4) 2_565 .
C13 C11 H11 119.1 2_565 .
C12 C11 H11 119.1 . .
C7 O1 Gd2 155.8(3) . 1_545
C7 O1 Gd2 88.6(2) . 2_566
Gd2 O1 Gd2 115.54(12) 1_545 2_566
C7 O2 Gd2 100.5(2) . 2_566
C15 O9 Gd2 148.1(3) . .
C20 O14 Gd1 94.4(3) . .
C16 C17 C18 119.5(4) . .
C16 C17 C20 118.2(4) . .
C18 C17 C20 122.3(4) . .
C14 O11 Gd1 141.6(4) . .
C3 C2 C1 118.5(3) . .
C3 C2 C8 118.6(4) . .
C1 C2 C8 123.0(4) . .
C15 O10 Gd1 120.6(3) . .
C6 C5 C4 118.8(3) 2_666 .
C6 C5 C10 119.3(3) 2_666 .
C4 C5 C10 121.9(3) . .
O9 C15 O10 124.9(4) . .
O9 C15 C12 117.0(4) . .
O10 C15 C12 118.0(4) . .
C19 O16 Gd2 89.8(3) . .
O12B O12A C14 68.2(12) . .
O12B O12A Gd3 95.3(13) . .
C14 O12A Gd3 131.0(7) . .
O12A O12B C14 75.9(13) . .
O12A O12B Gd3 66.8(12) . .
C14 O12B Gd3 120.2(7) . .
C19 O15 Gd2 94.4(3) . .
C3 C4 C5 119.9(3) 2_666 .
C3 C4 C9 117.0(3) 2_666 .
C5 C4 C9 122.8(3) . .
C5 C6 C1 121.2(4) 2_666 .
C5 C6 H6 119.4 2_666 .
C1 C6 H6 119.4 . .
OW9 OW6 Gd3 124.6(8) 2_455 .
OW9 OW6 Gd3 68.4(5) 2_455 2_455
Gd3 OW6 Gd3 123.9(4) . 2_455
O5 C9 O6 124.6(4) . 2_566
O5 C9 C4 117.0(4) . .
O6 C9 C4 118.2(3) 2_566 .
O15 C19 O16 122.2(4) . .
O15 C19 C18 119.4(4) . 1_565
O16 C19 C18 118.3(4) . 1_565
O15 C19 Gd2 59.0(2) . .
O16 C19 Gd2 63.2(2) . .
C18 C19 Gd2 177.5(3) 1_565 .
C6 C1 C2 120.0(4) . .
C6 C1 C7 115.1(4) . .
C2 C1 C7 124.9(3) . .
C13 C12 C11 118.4(4) . .
C13 C12 C15 124.3(4) . .
C11 C12 C15 117.3(4) . .
O1 C7 O2 120.6(4) . .
O1 C7 C1 121.5(4) . .
O2 C7 C1 117.8(4) . .
O1 C7 Gd2 66.1(2) . 2_566
O2 C7 Gd2 54.5(2) . 2_566
C1 C7 Gd2 171.0(3) . 2_566
O13 C20 O14 121.4(4) . .
O13 C20 C17 119.2(4) . .
O14 C20 C17 119.2(4) . .
O13 C20 Gd1 62.2(2) . .
O14 C20 Gd1 59.2(2) . .
C17 C20 Gd1 175.4(3) . .
C12 C13 C11 119.9(4) . 2_565
C12 C13 C14 121.6(4) . .
C11 C13 C14 118.4(4) 2_565 .
C17 C16 C18 120.0(4) . 2
C17 C16 H16 120 . .
C18 C16 H16 120 2 .
O7 C10 O8 120.9(4) . .
O7 C10 C5 119.7(4) . .
O8 C10 C5 119.4(3) . .
O7 C10 Gd2 60.7(2) . .
O8 C10 Gd2 60.2(2) . .
C5 C10 Gd2 178.8(3) . .
O12B C14 O11 119.2(6) . .
O12B C14 O12A 35.9(6) . .
O11 C14 O12A 122.2(6) . .
O12B C14 C13 118.1(6) . .
O11 C14 C13 118.9(4) . .
O12A C14 C13 116.2(6) . .
C4 C3 C2 121.6(4) 2_666 .
C4 C3 H3 119.2 2_666 .
C2 C3 H3 119.2 . .
O3B C8 O4 120.2(6) . .
O3B C8 O3A 13.9(5) . .
O4 C8 O3A 121.2(5) . .
O3B C8 C2 118.8(6) . .
O4 C8 C2 120.5(4) . .
O3A C8 C2 117.8(5) . .
O3B C8 Gd1 57.3(5) . .
O4 C8 Gd1 63.5(2) . .
O3A C8 Gd1 58.1(4) . .
C2 C8 Gd1 176.0(3) . .
OW6 OW9 Gd3 80.4(6) 2_455 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O5 2.329(3) .
Gd1 O10 2.403(3) .
Gd1 O11 2.413(3) .
Gd1 O6 2.417(3) .
Gd1 OW2 2.441(3) .
Gd1 O14 2.465(3) .
Gd1 O3B 2.480(10) .
Gd1 O3A 2.493(10) .
Gd1 O13 2.534(3) .
Gd1 O4 2.616(3) .
Gd1 C20 2.862(4) .
Gd1 C8 2.922(4) .
Gd2 O1 2.402(3) 1_565
Gd2 O15 2.403(3) .
Gd2 O2 2.422(3) 2_566
Gd2 OW1 2.426(3) .
Gd2 O9 2.430(3) .
Gd2 O8 2.440(3) .
Gd2 O7 2.452(3) .
Gd2 O16 2.495(3) .
Gd2 O1 2.673(3) 2_566
Gd2 C19 2.795(4) .
Gd2 C10 2.807(4) .
Gd2 C7 2.924(4) 2_566
Gd3 OW4 2.282(7) .
Gd3 OW8 2.345(8) .
Gd3 OW7 2.391(9) .
Gd3 O12A 2.396(10) .
Gd3 OW5 2.406(7) .
Gd3 OW6 2.420(9) .
Gd3 OW9 2.427(8) .
Gd3 OW3 2.504(9) .
Gd3 OW6 2.575(11) 2_455
Gd3 O12B 2.595(10) .
O7 C10 1.258(5) .
O8 C10 1.268(5) .
C18 C16 1.387(6) 2
C18 C17 1.387(6) .
C18 C19 1.502(6) 1_545
O3A C8 1.305(10) .
O3B C8 1.251(10) .
O4 C8 1.265(5) .
O5 C9 1.233(5) .
O6 C9 1.270(5) 2_566
O13 C20 1.249(6) .
C11 C13 1.403(6) 2_565
C11 C12 1.408(6) .
C11 H11 0.93 .
O1 C7 1.251(5) .
O1 Gd2 2.402(3) 1_545
O1 Gd2 2.673(3) 2_566
O2 C7 1.255(5) .
O2 Gd2 2.422(3) 2_566
O9 C15 1.259(5) .
O14 C20 1.279(5) .
C17 C16 1.381(6) .
C17 C20 1.496(6) .
O11 C14 1.267(6) .
C2 C3 1.395(5) .
C2 C1 1.405(6) .
C2 C8 1.490(5) .
O10 C15 1.278(5) .
C5 C6 1.393(5) 2_666
C5 C4 1.405(5) .
C5 C10 1.491(5) .
C15 C12 1.516(6) .
O16 C19 1.266(6) .
O12A O12B 0.801(14) .
O12A C14 1.323(12) .
O12B C14 1.267(11) .
O15 C19 1.256(6) .
C4 C3 1.390(5) 2_666
C4 C9 1.508(5) .
C6 C5 1.393(5) 2_666
C6 C1 1.399(5) .
C6 H6 0.93 .
OW6 OW9 1.356(14) 2_455
OW6 Gd3 2.575(11) 2_455
C9 O6 1.270(5) 2_566
C19 C18 1.502(6) 1_565
C1 C7 1.505(5) .
C12 C13 1.399(6) .
C7 Gd2 2.924(4) 2_566
C13 C11 1.403(6) 2_565
C13 C14 1.503(7) .
C16 C18 1.387(6) 2
C16 H16 0.93 .
C3 C4 1.390(5) 2_666
C3 H3 0.93 .
OW9 OW6 1.356(14) 2_455
