#------------------------------------------------------------------------------
#$Date: 2021-04-29 11:20:54 +0300 (Thu, 29 Apr 2021) $
#$Revision: 264686 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/22/1562251.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_1562251
loop_
_publ_author_name
'Chen, Mao-Long'
'Shi, Yan-Ru'
'Yang, Yu-Chen'
'Zhou, Zhao-Hui'
_publ_section_title
;
 Acidic 1,3-propanediaminetetraacetato lanthanides with luminescent and
 catalytic ester hydrolysis properties
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              265
_journal_page_last               273
_journal_paper_doi               10.1016/j.jssc.2014.07.037
_journal_volume                  219
_journal_year                    2014
_chemical_formula_sum            'C11 H24 Cl Gd N2 O13'
_chemical_formula_weight         585.02
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                115.137(6)
_cell_angle_beta                 97.123(5)
_cell_angle_gamma                92.688(4)
_cell_formula_units_Z            2
_cell_length_a                   8.8415(4)
_cell_length_b                   10.7879(6)
_cell_length_c                   11.5684(8)
_cell_measurement_temperature    293(2)
_cell_volume                     985.09(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_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  0.0422
_diffrn_reflns_av_sigmaI/netI    0.0717
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7704
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    3.569
_exptl_absorpt_correction_T_max  0.9005
_exptl_absorpt_correction_T_min  0.5354
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.972
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             578
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.322
_refine_diff_density_min         -1.073
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         4347
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0199P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0727
_refine_ls_wR_factor_ref         0.0759
_reflns_number_gt                3885
_reflns_number_total             4347
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2014-219-265.cif
_cod_data_source_block           7
_cod_original_cell_volume        985.09(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1562251
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.61370(2) 0.17356(2) 0.32383(2) 0.01178(8) Uani 1 1 d . . .
C1 C 0.6326(5) 0.4383(5) 0.7316(5) 0.0166(10) Uani 1 1 d . . .
H1A H 0.5414 0.4851 0.7512 0.020 Uiso 1 1 calc R . .
H1B H 0.6404 0.3784 0.7747 0.020 Uiso 1 1 calc R . .
C2 C 0.6177(5) 0.3526(5) 0.5868(5) 0.0147(10) Uani 1 1 d . . .
C3 C 0.7388(5) 0.6814(5) 0.8749(5) 0.0169(10) Uani 1 1 d . . .
H3A H 0.8335 0.7428 0.9109 0.020 Uiso 1 1 calc R . .
H3B H 0.6971 0.6733 0.9454 0.020 Uiso 1 1 calc R . .
C4 C 0.6259(5) 0.7416(5) 0.8093(5) 0.0169(10) Uani 1 1 d . . .
C5 C 1.1480(5) 0.2603(5) 0.4583(4) 0.0132(9) Uani 1 1 d . . .
H5A H 1.2086 0.1873 0.4129 0.016 Uiso 1 1 calc R . .
H5B H 1.2112 0.3477 0.4907 0.016 Uiso 1 1 calc R . .
C6 C 1.0077(5) 0.2575(4) 0.3666(4) 0.0132(9) Uani 1 1 d . . .
C7 C 1.2120(5) 0.1817(5) 0.6288(5) 0.0206(11) Uani 1 1 d . . .
H7A H 1.1840 0.1900 0.7100 0.025 Uiso 1 1 calc R . .
H7B H 1.3114 0.2341 0.6476 0.025 Uiso 1 1 calc R . .
C8 C 1.2238(6) 0.0313(6) 0.5428(7) 0.0291(14) Uani 1 1 d . . .
C9 C 0.9047(5) 0.4980(5) 0.8438(5) 0.0160(10) Uani 1 1 d . . .
H9A H 0.8765 0.4914 0.9196 0.019 Uiso 1 1 calc R . .
H9B H 0.9911 0.5686 0.8730 0.019 Uiso 1 1 calc R . .
C10 C 0.9558(5) 0.3613(5) 0.7568(5) 0.0167(10) Uani 1 1 d . . .
H10A H 0.8662 0.2954 0.7097 0.020 Uiso 1 1 calc R . .
H10B H 1.0161 0.3259 0.8098 0.020 Uiso 1 1 calc R . .
C11 C 1.0512(5) 0.3751(5) 0.6606(5) 0.0160(10) Uani 1 1 d . . .
H11A H 0.9927 0.4158 0.6117 0.019 Uiso 1 1 calc R . .
H11B H 1.1431 0.4375 0.7083 0.019 Uiso 1 1 calc R . .
N1 N 0.7714(4) 0.5431(4) 0.7816(4) 0.0138(8) Uani 1 1 d . . .
H1 H 0.8010 0.5521 0.7128 0.017 Uiso 1 1 calc R . .
N2 N 1.0969(4) 0.2409(4) 0.5679(4) 0.0117(8) Uani 1 1 d . . .
H2 H 1.0109 0.1795 0.5350 0.014 Uiso 1 1 calc R . .
O1 O 0.7113(3) 0.3807(3) 0.5252(3) 0.0164(7) Uani 1 1 d . . .
O2 O 0.5129(3) 0.2560(3) 0.5347(3) 0.0174(7) Uani 1 1 d . . .
O3 O 0.5908(4) 0.6833(3) 0.6888(3) 0.0196(7) Uani 1 1 d . . .
O4 O 0.5699(4) 0.8485(3) 0.8805(3) 0.0225(8) Uani 1 1 d . . .
O5 O 0.8888(3) 0.1888(3) 0.3661(3) 0.0178(7) Uani 1 1 d . . .
O6 O 1.0202(4) 0.3214(3) 0.3004(3) 0.0198(7) Uani 1 1 d . . .
O7 O 1.1412(5) -0.0300(4) 0.4390(5) 0.0428(11) Uani 1 1 d . . .
O8 O 1.3265(4) -0.0176(4) 0.5936(5) 0.0473(13) Uani 1 1 d . . .
Cl1 Cl 0.6645(3) 0.4453(3) 1.0481(3) 0.0266(6) Uani 0.50 1 d P . .
Cl1' Cl 0.7542(4) 0.2412(3) 0.9473(3) 0.0404(7) Uani 0.50 1 d P . .
O1W O 0.7184(4) 0.3227(4) 0.2409(4) 0.0280(9) Uani 1 1 d . . .
H1WA H 0.6803 0.2950 0.1604 0.042 Uiso 1 1 d R . .
H1WB H 0.7970 0.3285 0.2527 0.042 Uiso 1 1 d R . .
O2W O 0.3872(4) 0.0165(4) 0.2843(4) 0.0307(9) Uani 1 1 d . . .
H2WA H 0.4024 -0.0255 0.3317 0.046 Uiso 1 1 d R . .
H2WB H 0.3438 -0.0566 0.2024 0.046 Uiso 1 1 d R . .
O3W O 0.6956(4) 0.0007(4) 0.1337(4) 0.0476(12) Uani 1 1 d . . .
H3WA H 0.6163 -0.0475 0.0739 0.071 Uiso 1 1 d R . .
H3WB H 0.7800 -0.0165 0.1400 0.071 Uiso 1 1 d R . .
O4W O 1.0225(5) 0.0846(6) 0.8284(5) 0.0597(14) Uani 1 1 d G . .
H4WA H 0.9855 0.0655 0.8840 0.090 Uiso 1 1 d G . .
H4WB H 0.9506 0.0785 0.7696 0.090 Uiso 1 1 d G . .
O5W O 0.6647(9) 0.5435(9) 1.0838(9) 0.037(2) Uani 0.50 1 d P . .
O5W' O 0.7766(8) 0.1508(7) 0.9641(7) 0.0279(17) Uani 0.50 1 d P . .
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'
Cl Cl 0.1484 0.1585 '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'
N N 0.0061 0.0033 '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
O8 Gd1 O1W 143.96(12) 2_756 .
O8 Gd1 O5 72.97(11) 2_756 .
O1W Gd1 O5 71.60(11) . .
O8 Gd1 O3W 82.14(17) 2_756 .
O1W Gd1 O3W 81.22(15) . .
O5 Gd1 O3W 72.57(12) . .
O8 Gd1 O2W 70.58(13) 2_756 .
O1W Gd1 O2W 140.29(13) . .
O5 Gd1 O2W 140.81(11) . .
O3W Gd1 O2W 88.56(14) . .
O8 Gd1 O3 140.32(12) 2_756 2_666
O1W Gd1 O3 74.78(11) . 2_666
O5 Gd1 O3 139.99(11) . 2_666
O3W Gd1 O3 122.78(12) . 2_666
O2W Gd1 O3 79.10(11) . 2_666
O8 Gd1 O1 95.67(15) 2_756 .
O1W Gd1 O1 78.76(12) . .
O5 Gd1 O1 70.64(11) . .
O3W Gd1 O1 142.05(12) . .
O2W Gd1 O1 126.63(12) . .
O3 Gd1 O1 82.17(11) 2_666 .
O8 Gd1 O2 74.02(14) 2_756 .
O1W Gd1 O2 124.31(12) . .
O5 Gd1 O2 108.94(11) . .
O3W Gd1 O2 154.09(14) . .
O2W Gd1 O2 74.20(12) . .
O3 Gd1 O2 73.52(10) 2_666 .
O1 Gd1 O2 52.57(10) . .
O8 Gd1 O4 132.58(14) 2_756 2_666
O1W Gd1 O4 70.29(11) . 2_666
O5 Gd1 O4 130.52(11) . 2_666
O3W Gd1 O4 71.49(12) . 2_666
O2W Gd1 O4 70.08(12) . 2_666
O3 Gd1 O4 51.67(11) 2_666 2_666
O1 Gd1 O4 129.15(10) . 2_666
O2 Gd1 O4 118.27(10) . 2_666
O8 Gd1 C2 82.81(16) 2_756 .
O1W Gd1 C2 102.81(13) . .
O5 Gd1 C2 88.83(12) . .
O3W Gd1 C2 158.84(12) . .
O2W Gd1 C2 100.34(13) . .
O3 Gd1 C2 78.01(12) 2_666 .
O1 Gd1 C2 26.52(11) . .
O2 Gd1 C2 26.14(11) . .
O4 Gd1 C2 129.57(11) 2_666 .
O8 Gd1 C4 144.93(13) 2_756 2_666
O1W Gd1 C4 69.11(12) . 2_666
O5 Gd1 C4 140.49(12) . 2_666
O3W Gd1 C4 97.21(14) . 2_666
O2W Gd1 C4 74.35(13) . 2_666
O3 Gd1 C4 25.64(12) 2_666 2_666
O1 Gd1 C4 105.16(12) . 2_666
O2 Gd1 C4 96.55(12) . 2_666
O4 Gd1 C4 26.11(12) 2_666 2_666
C2 Gd1 C4 103.65(13) . 2_666
N1 C1 C2 111.1(4) . .
N1 C1 H1A 109.4 . .
C2 C1 H1A 109.4 . .
N1 C1 H1B 109.4 . .
C2 C1 H1B 109.4 . .
H1A C1 H1B 108.0 . .
O2 C2 O1 123.2(4) . .
O2 C2 C1 117.4(4) . .
O1 C2 C1 119.4(4) . .
O2 C2 Gd1 62.9(3) . .
O1 C2 Gd1 60.7(2) . .
C1 C2 Gd1 173.4(3) . .
N1 C3 C4 111.0(4) . .
N1 C3 H3A 109.4 . .
C4 C3 H3A 109.4 . .
N1 C3 H3B 109.4 . .
C4 C3 H3B 109.4 . .
H3A C3 H3B 108.0 . .
O3 C4 O4 123.3(4) . .
O3 C4 C3 119.1(4) . .
O4 C4 C3 117.6(4) . .
O3 C4 Gd1 58.4(2) . 2_666
O4 C4 Gd1 65.2(2) . 2_666
C3 C4 Gd1 173.0(3) . 2_666
N2 C5 C6 109.0(3) . .
N2 C5 H5A 109.9 . .
C6 C5 H5A 109.9 . .
N2 C5 H5B 109.9 . .
C6 C5 H5B 109.9 . .
H5A C5 H5B 108.3 . .
O6 C6 O5 126.4(4) . .
O6 C6 C5 118.3(4) . .
O5 C6 C5 115.2(4) . .
N2 C7 C8 112.3(4) . .
N2 C7 H7A 109.1 . .
C8 C7 H7A 109.1 . .
N2 C7 H7B 109.1 . .
C8 C7 H7B 109.1 . .
H7A C7 H7B 107.9 . .
O7 C8 O8 126.7(6) . .
O7 C8 C7 121.3(5) . .
O8 C8 C7 112.0(6) . .
N1 C9 C10 114.9(4) . .
N1 C9 H9A 108.5 . .
C10 C9 H9A 108.5 . .
N1 C9 H9B 108.5 . .
C10 C9 H9B 108.5 . .
H9A C9 H9B 107.5 . .
C9 C10 C11 112.1(4) . .
C9 C10 H10A 109.2 . .
C11 C10 H10A 109.2 . .
C9 C10 H10B 109.2 . .
C11 C10 H10B 109.2 . .
H10A C10 H10B 107.9 . .
N2 C11 C10 113.8(3) . .
N2 C11 H11A 108.8 . .
C10 C11 H11A 108.8 . .
N2 C11 H11B 108.8 . .
C10 C11 H11B 108.8 . .
H11A C11 H11B 107.7 . .
C3 N1 C1 112.5(3) . .
C3 N1 C9 109.3(3) . .
C1 N1 C9 112.3(3) . .
C3 N1 H1 107.5 . .
C1 N1 H1 107.5 . .
C9 N1 H1 107.5 . .
C7 N2 C5 112.6(3) . .
C7 N2 C11 113.9(4) . .
C5 N2 C11 108.4(3) . .
C7 N2 H2 107.2 . .
C5 N2 H2 107.2 . .
C11 N2 H2 107.2 . .
C2 O1 Gd1 92.8(3) . .
C2 O2 Gd1 91.0(3) . .
C4 O3 Gd1 96.0(3) . 2_666
C4 O4 Gd1 88.7(3) . 2_666
C6 O5 Gd1 141.7(3) . .
C8 O8 Gd1 148.1(3) . 2_756
O5W Cl1 Cl1' 156.7(6) . .
O5W' Cl1' Cl1 138.5(5) . .
Gd1 O1W H1WA 110.3 . .
Gd1 O1W H1WB 109.7 . .
H1WA O1W H1WB 114.1 . .
Gd1 O2W H2WA 108.8 . .
Gd1 O2W H2WB 125.4 . .
H2WA O2W H2WB 102.3 . .
Gd1 O3W H3WA 111.3 . .
Gd1 O3W H3WB 117.7 . .
H3WA O3W H3WB 129.0 . .
H4WA O4W H4WB 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O8 2.312(3) 2_756
Gd1 O1W 2.400(3) .
Gd1 O5 2.405(3) .
Gd1 O3W 2.424(4) .
Gd1 O2W 2.426(3) .
Gd1 O3 2.462(3) 2_666
Gd1 O1 2.463(3) .
Gd1 O2 2.512(3) .
Gd1 O4 2.610(3) 2_666
Gd1 C2 2.822(5) .
Gd1 C4 2.875(4) 2_666
C1 N1 1.502(6) .
C1 C2 1.515(7) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 O2 1.243(5) .
C2 O1 1.262(5) .
C3 N1 1.491(6) .
C3 C4 1.512(6) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 O3 1.251(6) .
C4 O4 1.266(6) .
C4 Gd1 2.875(4) 2_666
C5 N2 1.488(5) .
C5 C6 1.519(6) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 O6 1.239(5) .
C6 O5 1.256(5) .
C7 N2 1.485(5) .
C7 C8 1.517(7) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 O7 1.215(7) .
C8 O8 1.274(6) .
C9 N1 1.511(5) .
C9 C10 1.519(6) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C11 1.527(6) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 N2 1.501(6) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
N1 H1 0.9100 .
N2 H2 0.9100 .
O3 Gd1 2.462(3) 2_666
O4 Gd1 2.610(3) 2_666
O8 Gd1 2.312(3) 2_756
Cl1 O5W 0.960(8) .
Cl1 Cl1' 2.247(5) .
Cl1' O5W' 1.094(7) .
O1W H1WA 0.8635 .
O1W H1WB 0.6863 .
O2W H2WA 0.8502 .
O2W H2WB 0.9557 .
O3W H3WA 0.8830 .
O3W H3WB 0.7800 .
O4W H4WA 0.8501 .
O4W H4WB 0.8499 .
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
N1 C1 C2 O2 175.4(4) . . . .
N1 C1 C2 O1 -4.0(6) . . . .
N1 C1 C2 Gd1 85(3) . . . .
N1 C3 C4 O3 -9.6(6) . . . .
N1 C3 C4 O4 169.4(4) . . . .
N1 C3 C4 Gd1 58(3) . . . 2_666
N2 C5 C6 O6 152.7(4) . . . .
N2 C5 C6 O5 -27.4(5) . . . .
N2 C7 C8 O7 -2.7(7) . . . .
N2 C7 C8 O8 177.7(4) . . . .
N1 C9 C10 C11 77.4(5) . . . .
C9 C10 C11 N2 -176.9(4) . . . .
C4 C3 N1 C1 -64.8(5) . . . .
C4 C3 N1 C9 169.8(4) . . . .
C2 C1 N1 C3 135.9(4) . . . .
C2 C1 N1 C9 -100.4(4) . . . .
C10 C9 N1 C3 -177.0(4) . . . .
C10 C9 N1 C1 57.5(5) . . . .
C8 C7 N2 C5 -71.3(5) . . . .
C8 C7 N2 C11 164.7(4) . . . .
C6 C5 N2 C7 154.7(4) . . . .
C6 C5 N2 C11 -78.3(4) . . . .
C10 C11 N2 C7 -69.8(5) . . . .
C10 C11 N2 C5 163.9(4) . . . .
O2 C2 O1 Gd1 -6.9(4) . . . .
C1 C2 O1 Gd1 172.4(3) . . . .
O8 Gd1 O1 C2 -61.3(3) 2_756 . . .
O1W Gd1 O1 C2 154.8(3) . . . .
O5 Gd1 O1 C2 -131.0(3) . . . .
O3W Gd1 O1 C2 -145.8(3) . . . .
O2W Gd1 O1 C2 8.7(3) . . . .
O3 Gd1 O1 C2 78.8(3) 2_666 . . .
O2 Gd1 O1 C2 3.6(2) . . . .
O4 Gd1 O1 C2 102.0(3) 2_666 . . .
C4 Gd1 O1 C2 90.3(3) 2_666 . . .
O1 C2 O2 Gd1 6.8(4) . . . .
C1 C2 O2 Gd1 -172.5(3) . . . .
O8 Gd1 O2 C2 106.7(3) 2_756 . . .
O1W Gd1 O2 C2 -38.6(3) . . . .
O5 Gd1 O2 C2 41.6(3) . . . .
O3W Gd1 O2 C2 130.5(3) . . . .
O2W Gd1 O2 C2 -179.4(3) . . . .
O3 Gd1 O2 C2 -96.4(3) 2_666 . . .
O1 Gd1 O2 C2 -3.7(2) . . . .
O4 Gd1 O2 C2 -123.1(2) 2_666 . . .
C4 Gd1 O2 C2 -107.8(3) 2_666 . . .
O4 C4 O3 Gd1 -6.5(5) . . . 2_666
C3 C4 O3 Gd1 172.5(4) . . . 2_666
O3 C4 O4 Gd1 6.1(5) . . . 2_666
C3 C4 O4 Gd1 -172.9(4) . . . 2_666
O6 C6 O5 Gd1 -26.8(8) . . . .
C5 C6 O5 Gd1 153.3(3) . . . .
O8 Gd1 O5 C6 -173.5(5) 2_756 . . .
O1W Gd1 O5 C6 13.2(5) . . . .
O3W Gd1 O5 C6 99.6(5) . . . .
O2W Gd1 O5 C6 164.3(5) . . . .
O3 Gd1 O5 C6 -21.0(6) 2_666 . . .
O1 Gd1 O5 C6 -71.0(5) . . . .
O2 Gd1 O5 C6 -107.7(5) . . . .
O4 Gd1 O5 C6 54.5(5) 2_666 . . .
C2 Gd1 O5 C6 -90.7(5) . . . .
C4 Gd1 O5 C6 19.6(6) 2_666 . . .
O7 C8 O8 Gd1 -63.0(11) . . . 2_756
C7 C8 O8 Gd1 116.5(8) . . . 2_756
O5W Cl1 Cl1' O5W' 127.2(15) . . . .
