#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:45:27 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180447 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/16/7211605.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_7211605
loop_
_publ_author_name
'Wang, Zhao-Xi'
'Wu, Qiong-Fang'
'Liu, Hong-Jiang'
'Shao, Min'
'Xiao, Hong-Ping'
'Li, Ming-Xing'
_publ_section_title
;
 2D and 3D lanthanide coordination polymers constructed from
 benzimidazole-5,6-dicarboxylic acid and sulfate bridged secondary
 building units
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              1139
_journal_paper_doi               10.1039/b910701k
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety         'C18 H14 Gd2 N4 O15 S'
_chemical_formula_sum            'C18 H14 Gd2 N4 O15 S'
_chemical_formula_weight         872.89
_chemical_name_systematic
;
?
;
_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                91.443(2)
_cell_angle_beta                 107.665(2)
_cell_angle_gamma                118.251(2)
_cell_formula_units_Z            2
_cell_length_a                   9.4361(15)
_cell_length_b                   9.8459(15)
_cell_length_c                   14.246(2)
_cell_measurement_reflns_used    1372
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.21
_cell_measurement_theta_min      2.29
_cell_volume                     1088.2(3)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL(Bruker, 2002)'
_computing_publication_material  'SHELXTL(Bruker, 2002)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APEX area-detector diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0212
_diffrn_reflns_av_sigmaI/netI    0.0384
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5873
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    6.233
_exptl_absorpt_correction_T_max  0.347
_exptl_absorpt_correction_T_min  0.195
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.664
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             828
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.057
_refine_diff_density_min         -1.637
_refine_diff_density_rms         0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         3954
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0304
_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)+(0.0394P)²+2.5388P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0748
_refine_ls_wR_factor_ref         0.0774
_reflns_number_gt                3582
_reflns_number_total             3954
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b910701k.txt
_cod_data_source_block           Gd
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_database_code               7211605
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
C1 C 0.8462(7) 0.2904(7) 0.7479(4) 0.0152(12) Uani 1 1 d .
C2 C 0.7998(7) 0.1579(6) 0.8024(4) 0.0133(11) Uani 1 1 d .
C3 C 0.8752(7) 0.1943(7) 0.9072(4) 0.0158(12) Uani 1 1 d .
H3 H 0.9458 0.2981 0.9421 0.019 Uiso 1 1 calc R
C4 C 0.8412(7) 0.0702(7) 0.9574(4) 0.0146(12) Uani 1 1 d .
C5 C 0.8434(8) -0.0792(7) 1.0642(4) 0.0166(12) Uani 1 1 d .
H5 H 0.8690 -0.1136 1.1240 0.020 Uiso 1 1 calc R
C6 C 0.7299(7) -0.0859(6) 0.9036(4) 0.0131(12) Uani 1 1 d .
C7 C 0.6474(7) -0.1231(6) 0.8001(4) 0.0149(12) Uani 1 1 d .
H7 H 0.5706 -0.2268 0.7660 0.018 Uiso 1 1 calc R
C8 C 0.6846(7) 0.0013(6) 0.7497(4) 0.0111(11) Uani 1 1 d .
C9 C 0.5882(7) -0.0372(6) 0.6398(4) 0.0132(11) Uani 1 1 d .
C10 C 0.8229(7) -0.1238(6) 0.3600(4) 0.0118(11) Uani 1 1 d .
C11 C 0.6881(7) -0.1607(7) 0.2584(4) 0.0124(11) Uani 1 1 d .
C12 C 0.5901(8) -0.3161(7) 0.2077(4) 0.0169(12) Uani 1 1 d .
H12 H 0.6057 -0.3938 0.2370 0.020 Uiso 1 1 calc R
C13 C 0.4680(8) -0.3539(7) 0.1123(4) 0.0169(12) Uani 1 1 d .
C14 C 0.2766(8) -0.4653(7) -0.0361(5) 0.0257(14) Uani 1 1 d .
H14 H 0.1958 -0.5403 -0.0942 0.031 Uiso 1 1 calc R
C15 C 0.4434(7) -0.2370(7) 0.0684(4) 0.0149(12) Uani 1 1 d .
C16 C 0.5419(7) -0.0809(7) 0.1172(4) 0.0150(12) Uani 1 1 d .
H16 H 0.5263 -0.0038 0.0872 0.018 Uiso 1 1 calc R
C17 C 0.6635(7) -0.0430(6) 0.2110(4) 0.0122(11) Uani 1 1 d .
C18 C 0.7882(7) 0.1258(6) 0.2579(4) 0.0109(11) Uani 1 1 d .
Gd1 Gd 0.82355(3) 0.13818(3) 0.509433(19) 0.00953(9) Uani 1 1 d .
Gd2 Gd 1.09627(3) 0.43382(3) 0.34318(2) 0.01165(9) Uani 1 1 d .
N1 N 0.9098(7) 0.0710(6) 1.0585(4) 0.0185(11) Uani 1 1 d .
N2 N 0.7357(6) -0.1765(6) 0.9754(4) 0.0176(11) Uani 1 1 d .
H2 H 0.6800 -0.2776 0.9649 0.021 Uiso 1 1 calc R
N3 N 0.3580(7) -0.4984(6) 0.0448(4) 0.0271(13) Uani 1 1 d .
N4 N 0.3213(6) -0.3138(6) -0.0264(4) 0.0213(11) Uani 1 1 d .
H4 H 0.2811 -0.2715 -0.0712 0.026 Uiso 1 1 calc R
O1 O 0.9167(6) 0.4297(5) 0.7951(3) 0.0214(9) Uani 1 1 d .
O2 O 0.8151(5) 0.2654(5) 0.6536(3) 0.0172(9) Uani 1 1 d .
O3 O 0.6500(5) -0.0631(4) 0.5786(3) 0.0168(9) Uani 1 1 d .
O4 O 0.4464(5) -0.0426(5) 0.6135(3) 0.0228(10) Uani 1 1 d .
O5 O 0.7947(5) -0.0984(4) 0.4387(3) 0.0154(8) Uani 1 1 d .
O6 O 0.9519(5) -0.1320(5) 0.3607(3) 0.0200(9) Uani 1 1 d .
O8 O 0.8769(5) 0.1684(4) 0.3524(3) 0.0170(9) Uani 1 1 d .
O7 O 0.8169(5) 0.2276(5) 0.2039(3) 0.0175(9) Uani 1 1 d .
O9 O 1.0953(5) 0.3628(5) 0.5164(3) 0.0188(9) Uani 1 1 d .
O10 O 1.1426(5) 0.5422(5) 0.6564(3) 0.0168(9) Uani 1 1 d .
O11 O 1.3847(5) 0.5430(5) 0.6325(3) 0.0186(9) Uani 1 1 d .
O12 O 1.2211(5) 0.6317(5) 0.5127(3) 0.0187(9) Uani 1 1 d .
O13 O 1.1615(6) 0.3338(5) 0.2104(3) 0.0272(10) Uani 1 1 d .
H13A H 1.0942 0.3282 0.1531 0.041 Uiso 1 1 d R
H13C H 1.1467 0.2428 0.2163 0.041 Uiso 1 1 d R
O14 O 1.4063(6) 0.6008(5) 0.3829(4) 0.0308(11) Uani 1 1 d .
H14B H 1.4397 0.6924 0.4125 0.046 Uiso 1 1 d R
H14C H 1.4588 0.5614 0.4212 0.046 Uiso 1 1 d R
O15 O 1.2408(7) 0.2871(6) 0.4061(4) 0.0372(13) Uani 1 1 d .
H15A H 1.2385 0.2348 0.3568 0.056 Uiso 1 1 d R
H15C H 1.1889 0.2244 0.4398 0.056 Uiso 1 1 d R
S1 S 1.21603(17) 0.52229(15) 0.58369(10) 0.0107(3) 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 0.0000 0.0000 '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'
S S 0.1246 0.1234 '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
O1 C1 O2 119.2(5) . .
O1 C1 C2 119.9(5) . .
O2 C1 C2 120.9(5) . .
O1 C1 Gd2 54.3(3) . 2_766
O2 C1 Gd2 65.5(3) . 2_766
C2 C1 Gd2 169.9(4) . 2_766
C3 C2 C8 121.3(5) . .
C3 C2 C1 117.7(5) . .
C8 C2 C1 120.9(5) . .
C4 C3 C2 117.7(5) . .
C4 C3 H3 121.2 . .
C2 C3 H3 121.2 . .
C3 C4 N1 129.9(5) . .
C3 C4 C6 120.3(5) . .
N1 C4 C6 109.7(5) . .
N1 C5 N2 113.1(5) . .
N1 C5 H5 123.4 . .
N2 C5 H5 123.4 . .
N2 C6 C7 132.9(5) . .
N2 C6 C4 104.5(5) . .
C7 C6 C4 122.5(5) . .
C6 C7 C8 117.0(5) . .
C6 C7 H7 121.5 . .
C8 C7 H7 121.5 . .
C7 C8 C2 121.0(5) . .
C7 C8 C9 117.2(5) . .
C2 C8 C9 121.7(5) . .
O4 C9 O3 123.6(5) . .
O4 C9 C8 116.1(5) . .
O3 C9 C8 120.2(5) . .
O6 C10 O5 124.2(5) . .
O6 C10 C11 116.3(5) . .
O5 C10 C11 119.2(5) . .
C12 C11 C17 119.6(5) . .
C12 C11 C10 117.1(5) . .
C17 C11 C10 123.2(5) . .
C11 C12 C13 118.7(5) . .
C11 C12 H12 120.6 . .
C13 C12 H12 120.6 . .
C12 C13 N3 130.1(5) . .
C12 C13 C15 120.7(5) . .
N3 C13 C15 109.2(5) . .
N3 C14 N4 113.5(5) . .
N3 C14 H14 123.3 . .
N4 C14 H14 123.3 . .
N4 C15 C16 133.4(5) . .
N4 C15 C13 105.0(5) . .
C16 C15 C13 121.4(5) . .
C17 C16 C15 118.1(5) . .
C17 C16 H16 120.9 . .
C15 C16 H16 120.9 . .
C16 C17 C11 121.5(5) . .
C16 C17 C18 118.8(5) . .
C11 C17 C18 119.2(5) . .
O7 C18 O8 119.0(5) . .
O7 C18 C17 120.0(5) . .
O8 C18 C17 120.8(5) . .
O7 C18 Gd2 61.7(3) . .
O8 C18 Gd2 58.5(3) . .
C17 C18 Gd2 164.9(4) . .
O4 Gd1 O3 79.27(15) 2_656 .
O4 Gd1 O5 82.99(14) 2_656 .
O3 Gd1 O5 73.47(14) . .
O4 Gd1 O6 157.80(15) 2_656 2_756
O3 Gd1 O6 81.91(14) . 2_756
O5 Gd1 O6 80.45(14) . 2_756
O4 Gd1 O2 104.95(14) 2_656 .
O3 Gd1 O2 72.88(13) . .
O5 Gd1 O2 143.15(13) . .
O6 Gd1 O2 80.38(14) 2_756 .
O4 Gd1 O8 75.26(14) 2_656 .
O3 Gd1 O8 138.34(13) . .
O5 Gd1 O8 71.17(13) . .
O6 Gd1 O8 112.68(14) 2_756 .
O2 Gd1 O8 145.63(13) . .
O4 Gd1 O9 127.47(15) 2_656 .
O3 Gd1 O9 152.97(14) . .
O5 Gd1 O9 110.04(14) . .
O6 Gd1 O9 72.61(14) 2_756 .
O2 Gd1 O9 93.70(13) . .
O8 Gd1 O9 63.05(13) . .
O4 Gd1 O12 73.38(14) 2_656 2_766
O3 Gd1 O12 118.81(13) . 2_766
O5 Gd1 O12 149.76(13) . 2_766
O6 Gd1 O12 126.76(14) 2_756 2_766
O2 Gd1 O12 63.46(13) . 2_766
O8 Gd1 O12 84.55(13) . 2_766
O9 Gd1 O12 72.27(14) . 2_766
O10 Gd2 O1 83.06(14) 2_766 2_766
O10 Gd2 O15 140.93(15) 2_766 .
O1 Gd2 O15 133.84(15) 2_766 .
O10 Gd2 O14 139.21(15) 2_766 .
O1 Gd2 O14 82.19(16) 2_766 .
O15 Gd2 O14 70.23(17) . .
O10 Gd2 O13 133.35(14) 2_766 .
O1 Gd2 O13 68.50(15) 2_766 .
O15 Gd2 O13 68.69(16) . .
O14 Gd2 O13 74.03(15) . .
O10 Gd2 O8 74.45(14) 2_766 .
O1 Gd2 O8 128.19(14) 2_766 .
O15 Gd2 O8 71.59(16) . .
O14 Gd2 O8 141.73(15) . .
O13 Gd2 O8 94.52(14) . .
O10 Gd2 O7 68.42(13) 2_766 .
O1 Gd2 O7 77.14(13) 2_766 .
O15 Gd2 O7 103.16(16) . .
O14 Gd2 O7 142.72(14) . .
O13 Gd2 O7 69.63(14) . .
O8 Gd2 O7 51.30(12) . .
O10 Gd2 O9 82.54(13) 2_766 .
O1 Gd2 O9 159.95(13) 2_766 .
O15 Gd2 O9 64.15(15) . .
O14 Gd2 O9 99.91(15) . .
O13 Gd2 O9 131.38(14) . .
O8 Gd2 O9 60.25(13) . .
O7 Gd2 O9 110.09(12) . .
O10 Gd2 O12 77.01(13) 2_766 .
O1 Gd2 O12 109.44(13) 2_766 .
O15 Gd2 O12 96.92(16) . .
O14 Gd2 O12 72.53(14) . .
O13 Gd2 O12 146.43(14) . .
O8 Gd2 O12 109.92(12) . .
O7 Gd2 O12 143.86(13) . .
O9 Gd2 O12 53.50(12) . .
O10 Gd2 O2 72.46(13) 2_766 2_766
O1 Gd2 O2 50.76(13) 2_766 2_766
O15 Gd2 O2 136.99(16) . 2_766
O14 Gd2 O2 68.75(14) . 2_766
O13 Gd2 O2 110.89(14) . 2_766
O8 Gd2 O2 146.69(13) . 2_766
O7 Gd2 O2 117.20(12) . 2_766
O9 Gd2 O2 111.17(12) . 2_766
O12 Gd2 O2 58.68(12) . 2_766
O10 Gd2 C18 72.28(14) 2_766 .
O1 Gd2 C18 102.71(15) 2_766 .
O15 Gd2 C18 85.03(17) . .
O14 Gd2 C18 148.27(15) . .
O13 Gd2 C18 78.71(15) . .
O8 Gd2 C18 26.05(14) . .
O7 Gd2 C18 25.57(14) . .
O9 Gd2 C18 86.07(14) . .
O12 Gd2 C18 131.84(13) . .
O2 Gd2 C18 137.95(14) 2_766 .
O10 Gd2 C1 78.68(14) 2_766 2_766
O1 Gd2 C1 25.09(15) 2_766 2_766
O15 Gd2 C1 139.81(16) . 2_766
O14 Gd2 C1 72.02(16) . 2_766
O13 Gd2 C1 88.20(15) . 2_766
O8 Gd2 C1 145.35(15) . 2_766
O7 Gd2 C1 98.45(14) . 2_766
O9 Gd2 C1 136.88(14) . 2_766
O12 Gd2 C1 84.42(14) . 2_766
O2 Gd2 C1 25.85(14) 2_766 2_766
C18 Gd2 C1 123.40(16) . 2_766
C5 N1 C4 104.8(5) . .
C5 N2 C6 107.9(5) . .
C5 N2 H2 126.1 . .
C6 N2 H2 126.1 . .
C14 N3 C13 104.6(5) . .
C14 N4 C15 107.8(5) . .
C14 N4 H4 126.1 . .
C15 N4 H4 126.1 . .
C1 O1 Gd2 100.6(3) . 2_766
C1 O2 Gd1 150.0(4) . .
C1 O2 Gd2 88.6(3) . 2_766
Gd1 O2 Gd2 114.57(14) . 2_766
C9 O3 Gd1 122.5(3) . .
C9 O4 Gd1 147.4(4) . 2_656
C10 O5 Gd1 127.0(3) . .
C10 O6 Gd1 132.9(4) . 2_756
C18 O8 Gd1 137.7(3) . .
C18 O8 Gd2 95.5(3) . .
Gd1 O8 Gd2 117.24(15) . .
C18 O7 Gd2 92.7(3) . .
S1 O9 Gd1 134.3(2) . .
S1 O9 Gd2 100.5(2) . .
Gd1 O9 Gd2 113.61(15) . .
S1 O10 Gd2 138.4(2) . 2_766
S1 O12 Gd1 139.7(2) . 2_766
S1 O12 Gd2 99.14(19) . .
Gd1 O12 Gd2 113.13(15) 2_766 .
Gd2 O13 H13A 109.3 . .
Gd2 O13 H13C 109.4 . .
H13A O13 H13C 109.5 . .
Gd2 O14 H14B 109.4 . .
Gd2 O14 H14C 109.2 . .
H14B O14 H14C 109.5 . .
Gd2 O15 H15A 109.3 . .
Gd2 O15 H15C 109.3 . .
H15A O15 H15C 109.5 . .
O11 S1 O10 111.9(2) . .
O11 S1 O12 110.7(2) . .
O10 S1 O12 110.7(2) . .
O11 S1 O9 110.9(2) . .
O10 S1 O9 109.1(2) . .
O12 S1 O9 103.2(2) . .
O11 S1 Gd2 111.11(18) . .
O10 S1 Gd2 136.95(17) . .
O12 S1 Gd2 53.64(16) . .
O9 S1 Gd2 52.16(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.262(7) .
C1 O2 1.276(7) .
C1 C2 1.488(8) .
C1 Gd2 2.926(6) 2_766
C2 C3 1.397(8) .
C2 C8 1.408(8) .
C3 C4 1.385(8) .
C3 H3 0.9300 .
C4 N1 1.386(8) .
C4 C6 1.406(8) .
C5 N1 1.321(8) .
C5 N2 1.337(8) .
C5 H5 0.9300 .
C6 N2 1.381(7) .
C6 C7 1.385(8) .
C7 C8 1.389(8) .
C7 H7 0.9300 .
C8 C9 1.483(8) .
C9 O4 1.250(7) .
C9 O3 1.266(7) .
C10 O6 1.254(7) .
C10 O5 1.273(7) .
C10 C11 1.505(7) .
C11 C12 1.384(8) .
C11 C17 1.433(8) .
C12 C13 1.390(8) .
C12 H12 0.9300 .
C13 N3 1.398(8) .
C13 C15 1.404(8) .
C14 N3 1.320(8) .
C14 N4 1.335(8) .
C14 H14 0.9300 .
C15 N4 1.379(8) .
C15 C16 1.382(8) .
C16 C17 1.372(8) .
C16 H16 0.9300 .
C17 C18 1.486(7) .
C18 O7 1.256(6) .
C18 O8 1.282(7) .
C18 Gd2 2.907(5) .
Gd1 O4 2.320(4) 2_656
Gd1 O3 2.363(4) .
Gd1 O5 2.372(4) .
Gd1 O6 2.380(4) 2_756
Gd1 O2 2.420(4) .
Gd1 O8 2.433(4) .
Gd1 O9 2.438(4) .
Gd1 O12 2.504(4) 2_766
Gd2 O10 2.376(4) 2_766
Gd2 O1 2.417(4) 2_766
Gd2 O15 2.437(4) .
Gd2 O14 2.445(4) .
Gd2 O13 2.473(4) .
Gd2 O8 2.489(4) .
Gd2 O7 2.562(4) .
Gd2 O9 2.583(4) .
Gd2 O12 2.623(4) .
Gd2 O2 2.663(4) 2_766
Gd2 C1 2.926(6) 2_766
N2 H2 0.8600 .
N4 H4 0.8600 .
O1 Gd2 2.417(4) 2_766
O2 Gd2 2.663(4) 2_766
O4 Gd1 2.320(4) 2_656
O6 Gd1 2.380(4) 2_756
O9 S1 1.500(4) .
O10 S1 1.465(4) .
O10 Gd2 2.376(4) 2_766
O11 S1 1.439(4) .
O12 S1 1.490(4) .
O12 Gd1 2.504(4) 2_766
O13 H13A 0.8500 .
O13 H13C 0.8500 .
O14 H14B 0.8500 .
O14 H14C 0.8500 .
O15 H15A 0.8499 .
O15 H15C 0.8502 .
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
O15 H15C O5 0.85 2.16 2.918(6) 147.7 2_756
O14 H14C O11 0.85 2.43 2.971(6) 122.2 2_866
O13 H13A N1 0.85 2.34 2.792(7) 113.5 1_554
N4 H4 O7 0.86 1.99 2.823(7) 161.6 2_655
N2 H2 N3 0.86 2.05 2.869(7) 158.0 2_646
O13 H13C O15 0.85 2.53 2.770(7) 97.2 .
