#------------------------------------------------------------------------------
#$Date: 2016-02-21 01:03:34 +0100 (dom 21 de feb de 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/27/2232767.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2232767
loop_
_publ_author_name
'Zhu, Li-Cai'
_publ_section_title
;
 Poly[[tetraaqua(μ₄-imidazole-4,5-dicarboxylato)(μ₃-imidazole-4,5-dicarboxylato)-μ₃-sulfato-μ₂-sulfato-cobalt(II)digadolinium(III)]
 monohydrate]
;
_journal_coeditor_code           HP2018
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1741
_journal_page_last               m1742
_journal_paper_doi               10.1107/S160053681104726X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'[Co Gd2 (C5 H2 N2 O4)2 (S O4)2 (H2 O)4], H2 O'
_chemical_formula_moiety         'C10 H12 Co Gd2 N4 O20 S2, H2 O'
_chemical_formula_sum            'C10 H14 Co Gd2 N4 O21 S2'
_chemical_formula_weight         963.82
_chemical_name_systematic
;
Poly[[tetraaqua(μ₄-imidazole-4,5-dicarboxylato)(μ₃-imidazole-4,5-
dicarboxylato)-μ₃-sulfato-μ₂-sulfato-cobalt(II)digadolinium(III)]
monohydrate]
;
_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                93.1190(10)
_cell_angle_beta                 96.4160(10)
_cell_angle_gamma                108.8400(10)
_cell_formula_units_Z            2
_cell_length_a                   9.0916(5)
_cell_length_b                   10.7714(6)
_cell_length_c                   12.9736(7)
_cell_measurement_reflns_used    4033
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.92
_cell_measurement_theta_min      2.39
_cell_volume                     1189.35(11)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_diffrn_measurement_method       'φ and ω scan'
_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  0.0158
_diffrn_reflns_av_sigmaI/netI    0.0301
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6174
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    6.484
_exptl_absorpt_correction_T_max  0.378
_exptl_absorpt_correction_T_min  0.284
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.691
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             914
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.789
_refine_diff_density_min         -0.812
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         4208
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0223
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0292P)²+0.3497P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0526
_refine_ls_wR_factor_ref         0.0544
_reflns_number_gt                3790
_reflns_number_total             4208
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            hp2018.cif
_cod_data_source_block           I
_cod_database_code               2232767
_cod_database_fobs_code          2232767
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
Gd Gd1 0.90952(2) 0.549083(19) 0.364770(14) 0.01526(7) Uani d . 1 1
Gd Gd2 0.37043(2) 0.410578(19) 0.108204(14) 0.01441(7) Uani d . 1 1
Co Co1 0.35411(7) 0.78823(6) 0.27426(4) 0.01829(13) Uani d . 1 1
S S1 0.92233(13) 0.22231(10) 0.40357(8) 0.0196(2) Uani d . 1 1
S S2 0.77447(12) 0.42234(10) 0.09511(7) 0.0157(2) Uani d . 1 1
C C1 0.7564(5) 0.3980(4) 0.5774(3) 0.0152(9) Uani d . 1 1
C C2 0.5906(5) 0.3349(4) 0.5377(3) 0.0175(9) Uani d . 1 1
C C3 0.3614(5) 0.1987(4) 0.5498(3) 0.0224(10) Uani d . 1 1
H H3 0.2790 0.1358 0.5738 0.027 Uiso calc R 1 1
C C4 0.4925(5) 0.3440(4) 0.4526(3) 0.0176(9) Uani d . 1 1
C C5 0.5166(5) 0.4170(4) 0.3574(3) 0.0179(9) Uani d . 1 1
C C6 0.5196(5) 0.6976(4) 0.1215(3) 0.0183(9) Uani d . 1 1
C C7 0.5717(5) 0.8417(4) 0.1198(3) 0.0198(9) Uani d . 1 1
C C8 0.5810(6) 1.0356(4) 0.1824(3) 0.0262(11) Uani d . 1 1
H H8 0.5656 1.1038 0.2221 0.031 Uiso calc R 1 1
C C9 0.6687(5) 0.9312(4) 0.0646(3) 0.0212(10) Uani d . 1 1
C C10 0.7527(5) 0.9224(4) -0.0265(3) 0.0253(10) Uani d . 1 1
N N1 0.3480(4) 0.2571(4) 0.4626(3) 0.0219(8) Uani d D 1 1
N N2 0.5066(4) 0.2422(3) 0.5971(3) 0.0188(8) Uani d . 1 1
N N3 0.6720(5) 1.0523(3) 0.1057(3) 0.0251(9) Uani d D 1 1
N N4 0.5169(4) 0.9092(3) 0.1936(3) 0.0209(8) Uani d . 1 1
O O1 1.0507(4) 0.2115(3) 0.3471(2) 0.0307(8) Uani d . 1 1
O O2 0.9891(4) 0.2677(3) 0.5141(2) 0.0260(7) Uani d . 1 1
O O3 0.7976(4) 0.0979(3) 0.3993(3) 0.0429(10) Uani d . 1 1
O O4 0.8622(4) 0.3220(3) 0.3559(2) 0.0236(7) Uani d . 1 1
O O5 0.8508(3) 0.4831(3) 0.5314(2) 0.0191(6) Uani d . 1 1
O O6 0.8087(3) 0.3626(3) 0.6615(2) 0.0195(6) Uani d . 1 1
O O7 0.6446(3) 0.5035(3) 0.3536(2) 0.0227(7) Uani d . 1 1
O O8 0.4026(4) 0.3819(3) 0.2864(2) 0.0291(8) Uani d . 1 1
O O9 0.4237(4) 0.6481(3) 0.1835(2) 0.0216(7) Uani d . 1 1
O O10 0.5663(3) 0.6222(3) 0.0648(2) 0.0201(7) Uani d . 1 1
O O11 0.7322(4) 0.8084(3) -0.0689(3) 0.0373(9) Uani d . 1 1
O O12 0.8336(4) 1.0256(3) -0.0559(3) 0.0371(9) Uani d . 1 1
O O13 0.7800(4) 0.5049(3) 0.0081(2) 0.0261(7) Uani d . 1 1
O O14 0.8239(4) 0.3108(3) 0.0655(2) 0.0302(8) Uani d . 1 1
O O15 0.8852(4) 0.5027(3) 0.1839(2) 0.0315(8) Uani d . 1 1
O O16 0.6158(4) 0.3748(3) 0.1261(2) 0.0296(8) Uani d . 1 1
H H1 0.260(4) 0.251(5) 0.426(3) 0.044 Uiso d D 1 1
H H2 0.725(5) 1.128(3) 0.087(4) 0.044 Uiso d D 1 1
O O1W 0.8720(5) 0.7325(3) 0.2745(3) 0.0411(9) Uani d D 1 1
H H1W 0.931(6) 0.807(3) 0.275(4) 0.062 Uiso d D 1 1
H H2W 0.843(7) 0.703(5) 0.216(2) 0.062 Uiso d D 1 1
O O2W 0.1300(4) 0.3676(4) 0.1756(3) 0.0301(8) Uani d D 1 1
H H3W 0.115(5) 0.331(5) 0.227(2) 0.045 Uiso d D 1 1
H H4W 0.046(4) 0.359(5) 0.143(3) 0.045 Uiso d D 1 1
O O3W 0.1637(4) 0.7554(3) 0.1538(2) 0.0305(8) Uani d D 1 1
H H5W 0.166(7) 0.811(3) 0.113(3) 0.046 Uiso d D 1 1
H H6W 0.131(6) 0.686(3) 0.114(3) 0.046 Uiso d D 1 1
O O4W 0.2924(5) 0.9293(4) 0.3611(3) 0.0402(9) Uani d D 1 1
H H7W 0.267(6) 0.916(6) 0.419(2) 0.060 Uiso d D 1 1
H H8W 0.221(5) 0.949(6) 0.330(4) 0.060 Uiso d D 1 1
O O5W 0.0564(5) -0.0166(4) 0.2481(3) 0.0440(10) Uani d D 1 1
H H9W 0.079(7) -0.006(5) 0.187(2) 0.066 Uiso d D 1 1
H H10W 0.028(7) 0.046(4) 0.271(4) 0.066 Uiso d D 1 1
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'
Co Co 0.3494 0.9721 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O7 Gd1 O2 . 2_766 103.56(11)
O7 Gd1 O4 . . 87.61(10)
O2 Gd1 O4 2_766 . 139.04(10)
O7 Gd1 O15 . . 90.06(11)
O2 Gd1 O15 2_766 . 137.61(11)
O4 Gd1 O15 . . 80.42(11)
O7 Gd1 O5 . . 76.05(10)
O2 Gd1 O5 2_766 . 71.43(10)
O4 Gd1 O5 . . 73.46(10)
O15 Gd1 O5 . . 150.71(11)
O7 Gd1 O1W . . 77.94(12)
O2 Gd1 O1W 2_766 . 74.57(11)
O4 Gd1 O1W . . 146.18(11)
O15 Gd1 O1W . . 69.33(12)
O5 Gd1 O1W . . 130.26(12)
O7 Gd1 O6 . 2_766 164.37(9)
O2 Gd1 O6 2_766 2_766 76.75(10)
O4 Gd1 O6 . 2_766 102.43(10)
O15 Gd1 O6 . 2_766 80.01(10)
O5 Gd1 O6 . 2_766 118.09(9)
O1W Gd1 O6 . 2_766 87.23(12)
O7 Gd1 O5 . 2_766 144.56(9)
O2 Gd1 O5 2_766 2_766 75.17(10)
O4 Gd1 O5 . 2_766 73.51(10)
O15 Gd1 O5 . 2_766 115.09(11)
O5 Gd1 O5 . 2_766 69.99(11)
O1W Gd1 O5 . 2_766 132.85(11)
O6 Gd1 O5 2_766 2_766 50.97(9)
O7 Gd1 C1 . 2_766 168.66(10)
O2 Gd1 C1 2_766 2_766 70.40(11)
O4 Gd1 C1 . 2_766 91.09(11)
O15 Gd1 C1 . 2_766 100.83(11)
O5 Gd1 C1 . 2_766 92.78(10)
O1W Gd1 C1 . 2_766 108.73(12)
O6 Gd1 C1 2_766 2_766 25.79(9)
O5 Gd1 C1 2_766 2_766 25.77(10)
O7 Gd1 Gd1 . 2_766 111.99(7)
O2 Gd1 Gd1 2_766 2_766 69.58(7)
O4 Gd1 Gd1 . 2_766 69.70(7)
O15 Gd1 Gd1 . 2_766 141.31(9)
O5 Gd1 Gd1 . 2_766 36.51(7)
O1W Gd1 Gd1 . 2_766 144.09(9)
O6 Gd1 Gd1 2_766 2_766 82.97(6)
O5 Gd1 Gd1 2_766 2_766 33.48(6)
C1 Gd1 Gd1 2_766 2_766 57.20(7)
O11 Gd2 O13 2_665 2_665 104.05(12)
O11 Gd2 O8 2_665 . 90.51(12)
O13 Gd2 O8 2_665 . 138.78(11)
O11 Gd2 O2W 2_665 . 79.70(13)
O13 Gd2 O2W 2_665 . 75.63(11)
O8 Gd2 O2W . . 69.29(11)
O11 Gd2 O16 2_665 . 85.00(13)
O13 Gd2 O16 2_665 . 139.36(10)
O8 Gd2 O16 . . 79.29(11)
O2W Gd2 O16 . . 144.68(10)
O11 Gd2 O10 2_665 2_665 76.41(10)
O13 Gd2 O10 2_665 2_665 71.52(10)
O8 Gd2 O10 . 2_665 149.64(11)
O2W Gd2 O10 . 2_665 132.68(11)
O16 Gd2 O10 . 2_665 72.45(10)
O11 Gd2 O10 2_665 . 145.26(11)
O13 Gd2 O10 2_665 . 76.33(10)
O8 Gd2 O10 . . 112.31(10)
O2W Gd2 O10 . . 131.93(11)
O16 Gd2 O10 . . 74.61(10)
O10 Gd2 O10 2_665 . 70.80(11)
O11 Gd2 O9 2_665 . 163.85(11)
O13 Gd2 O9 2_665 . 74.78(10)
O8 Gd2 O9 . . 80.86(10)
O2W Gd2 O9 . . 84.47(11)
O16 Gd2 O9 . . 106.54(11)
O10 Gd2 O9 2_665 . 117.44(9)
O10 Gd2 O9 . . 50.71(9)
O11 Gd2 C6 2_665 . 169.70(11)
O13 Gd2 C6 2_665 . 71.59(11)
O8 Gd2 C6 . . 98.84(11)
O2W Gd2 C6 . . 107.59(12)
O16 Gd2 C6 . . 92.46(12)
O10 Gd2 C6 2_665 . 93.30(11)
O10 Gd2 C6 . . 25.50(10)
O9 Gd2 C6 . . 25.43(10)
O11 Gd2 Gd2 2_665 2_665 112.07(8)
O13 Gd2 Gd2 2_665 2_665 70.24(7)
O8 Gd2 Gd2 . 2_665 139.01(7)
O2W Gd2 Gd2 . 2_665 145.64(8)
O16 Gd2 Gd2 . 2_665 69.68(7)
O10 Gd2 Gd2 2_665 2_665 36.40(6)
O10 Gd2 Gd2 . 2_665 34.41(6)
O9 Gd2 Gd2 . 2_665 82.98(6)
C6 Gd2 Gd2 . 2_665 57.82(8)
N4 Co1 N2 . 2_666 102.68(14)
N4 Co1 O6 . 2_666 169.67(13)
N2 Co1 O6 2_666 2_666 78.43(12)
N4 Co1 O4W . . 100.20(15)
N2 Co1 O4W 2_666 . 92.40(14)
O6 Co1 O4W 2_666 . 89.98(14)
N4 Co1 O3W . . 94.51(14)
N2 Co1 O3W 2_666 . 160.56(13)
O6 Co1 O3W 2_666 . 83.04(12)
O4W Co1 O3W . . 93.45(14)
N4 Co1 O9 . . 78.00(12)
N2 Co1 O9 2_666 . 87.71(13)
O6 Co1 O9 2_666 . 91.82(11)
O4W Co1 O9 . . 178.18(14)
O3W Co1 O9 . . 87.04(13)
O3 S1 O1 . . 112.2(2)
O3 S1 O2 . . 108.8(2)
O1 S1 O2 . . 107.78(19)
O3 S1 O4 . . 110.53(19)
O1 S1 O4 . . 107.51(18)
O2 S1 O4 . . 110.02(17)
O14 S2 O15 . . 108.6(2)
O14 S2 O13 . . 109.56(18)
O15 S2 O13 . . 107.94(19)
O14 S2 O16 . . 110.07(19)
O15 S2 O16 . . 109.10(19)
O13 S2 O16 . . 111.47(17)
O5 C1 O6 . . 118.6(4)
O5 C1 C2 . . 123.7(3)
O6 C1 C2 . . 117.7(3)
O5 C1 Gd1 . 2_766 61.8(2)
O6 C1 Gd1 . 2_766 58.9(2)
C2 C1 Gd1 . 2_766 163.6(3)
C4 C2 N2 . . 109.0(4)
C4 C2 C1 . . 135.5(4)
N2 C2 C1 . . 115.5(3)
N2 C3 N1 . . 110.9(4)
N2 C3 H3 . . 124.5
N1 C3 H3 . . 124.5
C2 C4 N1 . . 105.5(3)
C2 C4 C5 . . 133.9(4)
N1 C4 C5 . . 120.4(4)
O7 C5 O8 . . 125.4(4)
O7 C5 C4 . . 119.5(4)
O8 C5 C4 . . 115.1(4)
O9 C6 O10 . . 119.1(4)
O9 C6 C7 . . 117.3(4)
O10 C6 C7 . . 123.6(4)
O9 C6 Gd2 . . 60.5(2)
O10 C6 Gd2 . . 59.4(2)
C7 C6 Gd2 . . 171.4(3)
C9 C7 N4 . . 109.2(4)
C9 C7 C6 . . 135.5(4)
N4 C7 C6 . . 115.3(4)
N4 C8 N3 . . 110.6(4)
N4 C8 H8 . . 124.7
N3 C8 H8 . . 124.7
N3 C9 C7 . . 105.2(4)
N3 C9 C10 . . 119.4(4)
C7 C9 C10 . . 135.2(4)
O12 C10 O11 . . 125.0(4)
O12 C10 C9 . . 117.9(4)
O11 C10 C9 . . 117.1(4)
C3 N1 C4 . . 108.3(3)
C3 N1 H1 . . 125(4)
C4 N1 H1 . . 126(4)
C3 N2 C2 . . 106.3(3)
C3 N2 Co1 . 2_666 140.8(3)
C2 N2 Co1 . 2_666 112.8(3)
C8 N3 C9 . . 109.0(4)
C8 N3 H2 . . 125(4)
C9 N3 H2 . . 126(4)
C8 N4 C7 . . 106.0(4)
C8 N4 Co1 . . 139.7(3)
C7 N4 Co1 . . 114.0(3)
S1 O2 Gd1 . 2_766 144.35(18)
S1 O4 Gd1 . . 141.43(18)
C1 O5 Gd1 . . 143.6(3)
C1 O5 Gd1 . 2_766 92.4(2)
Gd1 O5 Gd1 . 2_766 110.01(11)
C1 O6 Co1 . 2_666 115.4(3)
C1 O6 Gd1 . 2_766 95.3(2)
Co1 O6 Gd1 2_666 2_766 143.17(13)
C5 O7 Gd1 . . 145.3(3)
C5 O8 Gd2 . . 134.4(3)
C6 O9 Co1 . . 115.0(3)
C6 O9 Gd2 . . 94.1(2)
Co1 O9 Gd2 . . 149.36(13)
C6 O10 Gd2 . 2_665 142.3(3)
C6 O10 Gd2 . . 95.1(2)
Gd2 O10 Gd2 2_665 . 109.20(11)
C10 O11 Gd2 . 2_665 159.9(3)
S2 O13 Gd2 . 2_665 144.17(19)
S2 O15 Gd1 . . 141.6(2)
S2 O16 Gd2 . . 142.69(18)
Gd1 O1W H1W . . 130(4)
Gd1 O1W H2W . . 104(4)
H1W O1W H2W . . 108(3)
Gd2 O2W H3W . . 122(4)
Gd2 O2W H4W . . 127(3)
H3W O2W H4W . . 108(3)
Co1 O3W H5W . . 120(4)
Co1 O3W H6W . . 121(4)
H5W O3W H6W . . 102(3)
Co1 O4W H7W . . 121(4)
Co1 O4W H8W . . 113(4)
H7W O4W H8W . . 104(3)
H9W O5W H10W . . 110(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Gd1 O7 . 2.283(3)
Gd1 O2 2_766 2.319(3)
Gd1 O4 . 2.337(3)
Gd1 O15 . 2.343(3)
Gd1 O5 . 2.375(3)
Gd1 O1W . 2.447(3)
Gd1 O6 2_766 2.498(3)
Gd1 O5 2_766 2.562(3)
Gd1 C1 2_766 2.905(4)
Gd1 Gd1 2_766 4.0465(4)
Gd2 O11 2_665 2.244(3)
Gd2 O13 2_665 2.338(3)
Gd2 O8 . 2.348(3)
Gd2 O2W . 2.361(3)
Gd2 O16 . 2.373(3)
Gd2 O10 2_665 2.414(3)
Gd2 O10 . 2.535(3)
Gd2 O9 . 2.561(3)
Gd2 C6 . 2.934(4)
Gd2 Gd2 2_665 4.0349(4)
Co1 N4 . 2.058(4)
Co1 N2 2_666 2.086(3)
Co1 O6 2_666 2.096(3)
Co1 O4W . 2.097(4)
Co1 O3W . 2.122(3)
Co1 O9 . 2.157(3)
S1 O3 . 1.443(3)
S1 O1 . 1.478(3)
S1 O2 . 1.483(3)
S1 O4 . 1.486(3)
S2 O14 . 1.459(3)
S2 O15 . 1.469(3)
S2 O13 . 1.470(3)
S2 O16 . 1.476(3)
C1 O5 . 1.264(5)
C1 O6 . 1.269(5)
C1 C2 . 1.458(6)
C1 Gd1 2_766 2.905(4)
C2 C4 . 1.369(6)
C2 N2 . 1.377(5)
C3 N2 . 1.314(5)
C3 N1 . 1.336(5)
C3 H3 . 0.9300
C4 N1 . 1.370(5)
C4 C5 . 1.498(5)
C5 O7 . 1.242(5)
C5 O8 . 1.249(5)
C6 O9 . 1.263(5)
C6 O10 . 1.268(5)
C6 C7 . 1.471(6)
C7 C9 . 1.373(6)
C7 N4 . 1.399(5)
C8 N4 . 1.320(5)
C8 N3 . 1.347(6)
C8 H8 . 0.9300
C9 N3 . 1.372(5)
C9 C10 . 1.493(6)
C10 O12 . 1.226(5)
C10 O11 . 1.265(5)
N1 H1 . 0.87(4)
N2 Co1 2_666 2.086(3)
N3 H2 . 0.87(3)
O2 Gd1 2_766 2.319(3)
O5 Gd1 2_766 2.562(3)
O6 Co1 2_666 2.096(3)
O6 Gd1 2_766 2.498(3)
O10 Gd2 2_665 2.414(3)
O11 Gd2 2_665 2.244(3)
O13 Gd2 2_665 2.338(3)
O1W H1W . 0.81(4)
O1W H2W . 0.789(19)
O2W H3W . 0.80(3)
O2W H4W . 0.81(4)
O3W H5W . 0.82(3)
O3W H6W . 0.83(3)
O4W H7W . 0.82(3)
O4W H8W . 0.82(5)
O5W H9W . 0.85(4)
O5W H10W . 0.85(5)
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N1 H1 O1 1_455 0.87(4) 1.96(4) 2.820(5) 172(5)
O1W H1W O5W 1_665 0.81(4) 1.95(3) 2.745(5) 169(6)
N3 H2 O14 1_565 0.87(3) 1.93(3) 2.787(4) 169(4)
O2W H3W O1 1_455 0.80(3) 2.09(4) 2.878(5) 171(5)
O2W H4W O14 1_455 0.81(4) 2.04(4) 2.842(5) 172(5)
O2W H4W O15 1_455 0.81(4) 2.52(4) 3.035(5) 123(4)
O3W H5W O12 2_675 0.82(3) 1.95(4) 2.734(4) 162(5)
O3W H6W O14 2_665 0.83(3) 2.41(4) 2.919(4) 120(3)
O4W H7W O3 2_666 0.82(3) 2.49(3) 3.306(6) 174(6)
O4W H8W O5W 1_565 0.82(5) 1.89(5) 2.700(6) 175(6)
O5W H9W O12 2_665 0.85(4) 1.99(4) 2.797(6) 161(5)
O5W H10W O1 1_455 0.85(5) 1.93(5) 2.728(5) 157(6)
C3 H3 O3 2_656 0.9300 2.4400 3.193(5) 138.00
