#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/12/2231261.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_2231261
loop_
_publ_author_name
'Zhu, Li-Cai'
_publ_section_title
;
 Poly[tetradecaaquatetrakis(μ₃-1H-imidazole-4,5-dicarboxylato)tetra-μ₃-sulfato-cobalt(II)hexagadolinium(III)]
;
_journal_coeditor_code           PV2424
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1060
_journal_page_last               m1061
_journal_paper_doi               10.1107/S1600536811026821
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Co Gd6 (C5 H2 N2 O4)4 (S O4)6 (H2 O)14]'
_chemical_formula_moiety         'C20 H36 Co Gd6 N8 O54 S6'
_chemical_formula_sum            'C20 H36 Co Gd6 N8 O54 S6'
_chemical_formula_weight         2447.42
_chemical_name_systematic
;
Poly[tetradecaaquatetrakis(μ₃-1H-imidazole-4,5-dicarboxylato)tetra-
μ₃-sulfato-cobalt(II)hexagadolinium(III)]
;
_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                97.0370(10)
_cell_angle_beta                 94.3650(10)
_cell_angle_gamma                98.1580(10)
_cell_formula_units_Z            1
_cell_length_a                   6.6246(4)
_cell_length_b                   9.4895(6)
_cell_length_c                   21.5242(14)
_cell_measurement_reflns_used    3440
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      2.50
_cell_volume                     1323.28(14)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL in XP (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 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0194
_diffrn_reflns_av_sigmaI/netI    0.0380
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            6864
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    8.099
_exptl_absorpt_correction_T_max  0.297
_exptl_absorpt_correction_T_min  0.216
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.071
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1151
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.945
_refine_diff_density_min         -0.889
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         4682
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0262
_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)+(0.0266P)²+0.2633P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0560
_refine_ls_wR_factor_ref         0.0585
_reflns_number_gt                4123
_reflns_number_total             4682
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            pv2424.cif
_cod_data_source_block           I
_cod_database_code               2231261
_cod_database_fobs_code          2231261
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 0.32032(4) 0.01920(3) 0.860942(13) 0.01532(8) Uani d . 1 1
Gd Gd2 0.06244(4) -0.11452(3) 0.677435(12) 0.01124(8) Uani d . 1 1
Gd Gd3 0.34777(4) 0.29254(3) 0.577800(12) 0.01114(8) Uani d . 1 1
Co Co1 0.0000 -0.5000 1.0000 0.0163(2) Uani d S 1 2
O O1 0.4123(6) 0.4986(4) 0.42179(18) 0.0220(9) Uani d . 1 1
O O2 0.2305(6) 0.2685(4) 0.37805(18) 0.0195(9) Uani d . 1 1
O O3 0.4951(6) 0.2846(4) 0.46394(19) 0.0234(10) Uani d . 1 1
O O4 0.1821(6) 0.3677(4) 0.48335(17) 0.0175(9) Uani d . 1 1
O O5 -0.0076(6) 0.2064(5) 0.57519(19) 0.0230(10) Uani d . 1 1
O O6 -0.3600(6) 0.1890(4) 0.59394(18) 0.0208(9) Uani d . 1 1
O O7 -0.0972(7) 0.2861(5) 0.6784(2) 0.0366(12) Uani d . 1 1
O O8 -0.1559(6) 0.0343(4) 0.6384(2) 0.0317(11) Uani d . 1 1
O O9 0.2770(6) 0.1287(4) 0.66017(17) 0.0152(8) Uani d . 1 1
O O10 0.2305(6) 0.0899(4) 0.75724(17) 0.0150(9) Uani d . 1 1
O O11 0.4727(6) 0.4993(4) 0.90116(17) 0.0198(9) Uani d . 1 1
O O12 0.3876(7) 0.2637(4) 0.87580(18) 0.0261(10) Uani d . 1 1
O O13 -0.1899(6) -0.1202(4) 0.74975(17) 0.0210(9) Uani d . 1 1
O O14 -0.3785(7) 0.0358(6) 0.8083(2) 0.0405(14) Uani d . 1 1
O O15 -0.3171(9) -0.1806(5) 0.8464(2) 0.0581(18) Uani d . 1 1
O O16 -0.0413(6) 0.0130(5) 0.84923(18) 0.0249(10) Uani d . 1 1
O O17 0.0511(6) -0.3579(4) 0.71192(17) 0.0190(9) Uani d . 1 1
O O18 0.2061(6) -0.1868(4) 0.78501(17) 0.0168(9) Uani d . 1 1
O O19 0.2704(7) -0.1689(4) 0.91713(18) 0.0233(10) Uani d . 1 1
O O20 0.1723(6) -0.3106(4) 0.98679(18) 0.0208(9) Uani d . 1 1
O O1W 0.1606(6) 0.4996(5) 0.60151(19) 0.0242(10) Uani d D 1 1
O O2W 0.2755(8) 0.0600(4) 0.5129(2) 0.0295(11) Uani d D 1 1
O O3W 0.1524(7) -0.1827(5) 0.57208(19) 0.0222(10) Uani d D 1 1
O O4W 0.4233(6) -0.1325(5) 0.6762(2) 0.0263(10) Uani d D 1 1
O O5W -0.2598(6) -0.3942(5) 0.99898(19) 0.0221(10) Uani d D 1 1
O O6W 0.1736(8) 0.0987(5) 0.9657(2) 0.0367(12) Uani d D 1 1
O O7W 0.5970(7) 0.0679(5) 0.9443(2) 0.0269(10) Uani d D 1 1
S S1 0.3326(2) 0.35595(14) 0.43563(6) 0.0120(3) Uani d . 1 1
S S2 -0.1535(2) 0.18259(15) 0.62287(6) 0.0136(3) Uani d . 1 1
S S3 -0.2305(2) -0.06454(16) 0.81416(7) 0.0186(3) Uani d . 1 1
C C1 0.4362(8) 0.3885(6) 0.8621(3) 0.0143(12) Uani d . 1 1
C C2 0.4511(8) 0.4082(6) 0.7951(3) 0.0132(12) Uani d . 1 1
C C3 0.5229(9) 0.5306(6) 0.7176(3) 0.0181(13) Uani d . 1 1
H H3 0.5691 0.6064 0.6962 0.022 Uiso calc R 1 1
C C4 0.3980(8) 0.3219(6) 0.7387(2) 0.0123(12) Uani d . 1 1
C C5 0.2976(8) 0.1721(6) 0.7186(3) 0.0148(12) Uani d . 1 1
C C6 0.1110(8) -0.3138(6) 0.7687(3) 0.0142(12) Uani d . 1 1
C C7 0.0605(8) -0.4112(6) 0.8153(3) 0.0133(12) Uani d . 1 1
C C8 -0.0768(9) -0.6127(6) 0.8472(3) 0.0161(13) Uani d . 1 1
H H8 -0.1426 -0.7064 0.8461 0.019 Uiso calc R 1 1
C C9 0.0754(8) -0.3975(6) 0.8805(3) 0.0129(12) Uani d . 1 1
C C10 0.1800(9) -0.2830(6) 0.9302(3) 0.0169(13) Uani d . 1 1
N N1 0.4447(7) 0.4009(5) 0.6903(2) 0.0146(10) Uani d . 1 1
N N2 0.5273(8) 0.5395(5) 0.7805(2) 0.0156(11) Uani d D 1 1
N N3 -0.0128(7) -0.5241(5) 0.8990(2) 0.0160(11) Uani d . 1 1
N N4 -0.0344(8) -0.5494(5) 0.7957(2) 0.0162(11) Uani d D 1 1
H H1 -0.054(9) -0.587(6) 0.7570(12) 0.024 Uiso d D 1 1
H H2 0.567(9) 0.615(4) 0.808(2) 0.024 Uiso d D 1 1
H H1W 0.069(6) 0.492(7) 0.5738(16) 0.024 Uiso d D 1 1
H H2W 0.110(8) 0.508(7) 0.6344(13) 0.024 Uiso d D 1 1
H H3W 0.310(9) 0.047(5) 0.4774(15) 0.024 Uiso d D 1 1
H H4W 0.233(9) -0.022(3) 0.520(2) 0.024 Uiso d D 1 1
H H5W 0.063(6) -0.233(5) 0.547(2) 0.024 Uiso d D 1 1
H H6W 0.254(5) -0.224(6) 0.565(3) 0.024 Uiso d D 1 1
H H7W 0.498(7) -0.116(7) 0.7088(13) 0.024 Uiso d D 1 1
H H8W 0.500(7) -0.112(7) 0.6495(17) 0.024 Uiso d D 1 1
H H9W -0.343(7) -0.430(6) 0.9692(15) 0.024 Uiso d D 1 1
H H10W -0.313(8) -0.411(6) 1.0303(14) 0.024 Uiso d D 1 1
H H11W 0.049(3) 0.076(5) 0.958(3) 0.024 Uiso d D 1 1
H H12W 0.187(8) 0.183(3) 0.982(3) 0.024 Uiso d D 1 1
H H13W 0.646(8) 0.148(3) 0.960(3) 0.024 Uiso d D 1 1
H H14W 0.655(8) 0.013(4) 0.962(3) 0.024 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
O19 Gd1 O12 . . 140.28(14)
O19 Gd1 O14 . 1_655 115.09(16)
O12 Gd1 O14 . 1_655 84.34(17)
O19 Gd1 O16 . . 88.40(15)
O12 Gd1 O16 . . 93.73(15)
O14 Gd1 O16 1_655 . 144.89(14)
O19 Gd1 O18 . . 74.59(13)
O12 Gd1 O18 . . 144.34(13)
O14 Gd1 O18 1_655 . 84.41(16)
O16 Gd1 O18 . . 76.91(14)
O19 Gd1 O7W . . 74.98(15)
O12 Gd1 O7W . . 77.45(15)
O14 Gd1 O7W 1_655 . 75.42(16)
O16 Gd1 O7W . . 138.43(15)
O18 Gd1 O7W . . 131.41(14)
O19 Gd1 O10 . . 141.86(14)
O12 Gd1 O10 . . 75.24(13)
O14 Gd1 O10 1_655 . 73.07(13)
O16 Gd1 O10 . . 72.56(13)
O18 Gd1 O10 . . 69.11(12)
O7W Gd1 O10 . . 139.82(14)
O19 Gd1 O6W . . 70.00(15)
O12 Gd1 O6W . . 74.41(15)
O14 Gd1 O6W 1_655 . 143.57(17)
O16 Gd1 O6W . . 67.18(15)
O18 Gd1 O6W . . 129.32(15)
O7W Gd1 O6W . . 71.34(16)
O10 Gd1 O6W . . 126.92(14)
O8 Gd2 O13 . . 78.04(15)
O8 Gd2 O2 . 2_556 73.04(14)
O13 Gd2 O2 . 2_556 75.19(13)
O8 Gd2 O4W . . 135.66(15)
O13 Gd2 O4W . . 138.59(14)
O2 Gd2 O4W 2_556 . 129.93(14)
O8 Gd2 O3W . . 90.09(15)
O13 Gd2 O3W . . 148.44(14)
O2 Gd2 O3W 2_556 . 73.39(14)
O4W Gd2 O3W . . 68.07(14)
O8 Gd2 O10 . . 89.77(14)
O13 Gd2 O10 . . 81.20(13)
O2 Gd2 O10 2_556 . 153.11(13)
O4W Gd2 O10 . . 76.75(14)
O3W Gd2 O10 . . 128.41(13)
O8 Gd2 O17 . . 140.55(14)
O13 Gd2 O17 . . 76.30(13)
O2 Gd2 O17 2_556 . 71.75(13)
O4W Gd2 O17 . . 81.93(15)
O3W Gd2 O17 . . 96.39(13)
O10 Gd2 O17 . . 115.04(12)
O8 Gd2 O9 . . 70.37(13)
O13 Gd2 O9 . . 120.85(13)
O2 Gd2 O9 2_556 . 134.71(12)
O4W Gd2 O9 . . 68.39(14)
O3W Gd2 O9 . . 80.86(13)
O10 Gd2 O9 . . 50.97(11)
O17 Gd2 O9 . . 149.08(12)
O8 Gd2 O18 . . 140.60(14)
O13 Gd2 O18 . . 69.20(13)
O2 Gd2 O18 2_556 . 116.86(12)
O4W Gd2 O18 . . 69.74(13)
O3W Gd2 O18 . . 129.17(13)
O10 Gd2 O18 . . 64.61(12)
O17 Gd2 O18 . . 50.43(12)
O9 Gd2 O18 . . 108.33(12)
O8 Gd2 C6 . . 144.12(15)
O13 Gd2 C6 . . 66.49(14)
O2 Gd2 C6 2_556 . 92.18(15)
O4W Gd2 C6 . . 78.83(15)
O3W Gd2 C6 . . 117.36(14)
O10 Gd2 C6 . . 90.03(14)
O17 Gd2 C6 . . 25.32(14)
O9 Gd2 C6 . . 132.97(14)
O18 Gd2 C6 . . 25.85(14)
O8 Gd2 C5 . . 78.12(15)
O13 Gd2 C5 . . 100.76(15)
O2 Gd2 C5 2_556 . 151.11(14)
O4W Gd2 C5 . . 71.80(16)
O3W Gd2 C5 . . 105.28(15)
O10 Gd2 C5 . . 25.46(13)
O17 Gd2 C5 . . 135.95(14)
O9 Gd2 C5 . . 25.55(13)
O18 Gd2 C5 . . 86.90(14)
C6 Gd2 C5 . . 112.75(16)
O6 Gd3 O1 1_655 2_666 82.80(14)
O6 Gd3 O5 1_655 . 133.45(14)
O1 Gd3 O5 2_666 . 143.43(14)
O6 Gd3 O2W 1_655 . 75.16(16)
O1 Gd3 O2W 2_666 . 134.40(14)
O5 Gd3 O2W . . 71.70(16)
O6 Gd3 O4 1_655 . 132.10(13)
O1 Gd3 O4 2_666 . 84.69(13)
O5 Gd3 O4 . . 73.56(13)
O2W Gd3 O4 . . 81.54(14)
O6 Gd3 O1W 1_655 . 148.84(15)
O1 Gd3 O1W 2_666 . 73.71(15)
O5 Gd3 O1W . . 70.77(15)
O2W Gd3 O1W . . 136.00(16)
O4 Gd3 O1W . . 66.48(13)
O6 Gd3 N1 1_655 . 82.54(14)
O1 Gd3 N1 2_666 . 72.44(14)
O5 Gd3 N1 . . 103.43(14)
O2W Gd3 N1 . . 140.51(15)
O4 Gd3 N1 . . 136.00(13)
O1W Gd3 N1 . . 71.16(14)
O6 Gd3 O9 1_655 . 73.82(13)
O1 Gd3 O9 2_666 . 131.86(13)
O5 Gd3 O9 . . 68.63(13)
O2W Gd3 O9 . . 79.16(13)
O4 Gd3 O9 . . 141.29(13)
O1W Gd3 O9 . . 107.16(13)
N1 Gd3 O9 . . 63.36(13)
O6 Gd3 O3 1_655 . 77.88(12)
O1 Gd3 O3 2_666 . 71.57(13)
O5 Gd3 O3 . . 114.80(13)
O2W Gd3 O3 . . 65.09(14)
O4 Gd3 O3 . . 54.32(12)
O1W Gd3 O3 . . 112.45(13)
N1 Gd3 O3 . . 140.72(14)
O9 Gd3 O3 . . 138.93(12)
O6 Gd3 S1 1_655 . 105.48(10)
O1 Gd3 S1 2_666 . 74.47(10)
O5 Gd3 S1 . . 95.66(10)
O2W Gd3 S1 . . 73.79(11)
O4 Gd3 S1 . . 26.90(9)
O1W Gd3 S1 . . 87.89(10)
N1 Gd3 S1 . . 144.61(11)
O9 Gd3 S1 . . 152.00(9)
O3 Gd3 S1 . . 27.62(8)
O20 Co1 O20 2_547 . 180.00(13)
O20 Co1 O5W 2_547 . 91.67(16)
O20 Co1 O5W . . 88.33(16)
O20 Co1 O5W 2_547 2_547 88.33(16)
O20 Co1 O5W . 2_547 91.67(16)
O5W Co1 O5W . 2_547 180.000(3)
O20 Co1 N3 2_547 . 100.80(16)
O20 Co1 N3 . . 79.20(16)
O5W Co1 N3 . . 91.23(16)
O5W Co1 N3 2_547 . 88.77(16)
O20 Co1 N3 2_547 2_547 79.20(16)
O20 Co1 N3 . 2_547 100.80(16)
O5W Co1 N3 . 2_547 88.77(16)
O5W Co1 N3 2_547 2_547 91.23(16)
N3 Co1 N3 . 2_547 180.000(3)
S1 O1 Gd3 . 2_666 157.6(3)
S1 O2 Gd2 . 2_556 150.4(2)
S1 O3 Gd3 . . 94.70(19)
S1 O4 Gd3 . . 104.62(19)
S2 O5 Gd3 . . 135.3(2)
S2 O6 Gd3 . 1_455 154.8(3)
S2 O8 Gd2 . . 141.0(3)
C5 O9 Gd3 . . 123.4(3)
C5 O9 Gd2 . . 91.4(3)
Gd3 O9 Gd2 . . 142.26(16)
C5 O10 Gd1 . . 141.8(3)
C5 O10 Gd2 . . 96.9(3)
Gd1 O10 Gd2 . . 113.81(13)
C1 O12 Gd1 . . 157.9(4)
S3 O13 Gd2 . . 143.5(2)
S3 O14 Gd1 . 1_455 122.0(3)
S3 O16 Gd1 . . 143.1(2)
C6 O17 Gd2 . . 96.2(3)
C6 O18 Gd1 . . 152.1(3)
C6 O18 Gd2 . . 89.4(3)
Gd1 O18 Gd2 . . 111.49(14)
C10 O19 Gd1 . . 155.2(4)
C10 O20 Co1 . . 117.3(4)
Gd3 O1W H1W . . 107(4)
Gd3 O1W H2W . . 118(4)
H1W O1W H2W . . 107(3)
Gd3 O2W H3W . . 123(4)
Gd3 O2W H4W . . 133(4)
H3W O2W H4W . . 103(3)
Gd2 O3W H5W . . 117(4)
Gd2 O3W H6W . . 123(4)
H5W O3W H6W . . 101(3)
Gd2 O4W H7W . . 120(4)
Gd2 O4W H8W . . 129(4)
H7W O4W H8W . . 104(3)
Co1 O5W H9W . . 111(4)
Co1 O5W H10W . . 105(4)
H9W O5W H10W . . 106(3)
Gd1 O6W H11W . . 104(4)
Gd1 O6W H12W . . 122(4)
H11W O6W H12W . . 104(3)
Gd1 O7W H13W . . 123(4)
Gd1 O7W H14W . . 129(4)
H13W O7W H14W . . 108(3)
O1 S1 O2 . . 109.4(2)
O1 S1 O3 . . 112.1(3)
O2 S1 O3 . . 110.7(2)
O1 S1 O4 . . 109.6(2)
O2 S1 O4 . . 109.2(2)
O3 S1 O4 . . 105.7(2)
O1 S1 Gd3 . . 119.68(17)
O2 S1 Gd3 . . 130.33(17)
O3 S1 Gd3 . . 57.69(16)
O4 S1 Gd3 . . 48.48(15)
O7 S2 O6 . . 112.2(3)
O7 S2 O5 . . 110.9(3)
O6 S2 O5 . . 107.9(2)
O7 S2 O8 . . 110.7(3)
O6 S2 O8 . . 106.5(2)
O5 S2 O8 . . 108.5(3)
O15 S3 O16 . . 110.6(3)
O15 S3 O14 . . 109.3(3)
O16 S3 O14 . . 109.0(3)
O15 S3 O13 . . 110.6(3)
O16 S3 O13 . . 110.0(2)
O14 S3 O13 . . 107.3(2)
O11 C1 O12 . . 124.5(5)
O11 C1 C2 . . 116.5(5)
O12 C1 C2 . . 118.9(5)
N2 C2 C4 . . 105.7(5)
N2 C2 C1 . . 119.3(5)
C4 C2 C1 . . 134.9(5)
N1 C3 N2 . . 111.2(5)
N1 C3 H3 . . 124.4
N2 C3 H3 . . 124.4
C2 C4 N1 . . 109.2(5)
C2 C4 C5 . . 135.6(5)
N1 C4 C5 . . 115.2(5)
O9 C5 O10 . . 120.6(5)
O9 C5 C4 . . 116.8(5)
O10 C5 C4 . . 122.6(5)
O9 C5 Gd2 . . 63.1(3)
O10 C5 Gd2 . . 57.7(3)
C4 C5 Gd2 . . 174.7(4)
O17 C6 O18 . . 120.5(5)
O17 C6 C7 . . 118.0(5)
O18 C6 C7 . . 121.5(5)
O17 C6 Gd2 . . 58.5(3)
O18 C6 Gd2 . . 64.8(3)
C7 C6 Gd2 . . 160.3(4)
N4 C7 C9 . . 104.9(5)
N4 C7 C6 . . 119.9(5)
C9 C7 C6 . . 135.1(5)
N3 C8 N4 . . 111.0(5)
N3 C8 H8 . . 124.5
N4 C8 H8 . . 124.5
N3 C9 C7 . . 109.3(5)
N3 C9 C10 . . 117.6(5)
C7 C9 C10 . . 132.8(5)
O19 C10 O20 . . 122.7(6)
O19 C10 C9 . . 121.5(5)
O20 C10 C9 . . 115.9(5)
C3 N1 C4 . . 105.7(4)
C3 N1 Gd3 . . 133.5(4)
C4 N1 Gd3 . . 120.5(3)
C3 N2 C2 . . 108.2(5)
C3 N2 H2 . . 128(4)
C2 N2 H2 . . 124(4)
C8 N3 C9 . . 106.4(5)
C8 N3 Co1 . . 144.3(4)
C9 N3 Co1 . . 109.3(4)
C8 N4 C7 . . 108.3(5)
C8 N4 H1 . . 128(4)
C7 N4 H1 . . 123(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Gd1 O19 . 2.276(4)
Gd1 O12 . 2.277(4)
Gd1 O14 1_655 2.364(5)
Gd1 O16 . 2.381(4)
Gd1 O18 . 2.382(4)
Gd1 O7W . 2.419(4)
Gd1 O10 . 2.462(4)
Gd1 O6W . 2.593(5)
Gd2 O8 . 2.341(4)
Gd2 O13 . 2.369(4)
Gd2 O2 2_556 2.396(4)
Gd2 O4W . 2.423(4)
Gd2 O3W . 2.423(4)
Gd2 O10 . 2.496(4)
Gd2 O17 . 2.504(4)
Gd2 O9 . 2.616(4)
Gd2 O18 . 2.641(4)
Gd2 C6 . 2.919(5)
Gd2 C5 . 2.934(6)
Gd3 O6 1_655 2.314(4)
Gd3 O1 2_666 2.357(4)
Gd3 O5 . 2.374(4)
Gd3 O2W . 2.428(4)
Gd3 O4 . 2.466(4)
Gd3 O1W . 2.490(4)
Gd3 N1 . 2.510(4)
Gd3 O9 . 2.525(4)
Gd3 O3 . 2.703(4)
Gd3 S1 . 3.1872(13)
Co1 O20 2_547 2.051(4)
Co1 O20 . 2.051(4)
Co1 O5W . 2.112(4)
Co1 O5W 2_547 2.112(4)
Co1 N3 . 2.151(4)
Co1 N3 2_547 2.151(4)
O1 S1 . 1.456(4)
O1 Gd3 2_666 2.357(4)
O2 S1 . 1.464(4)
O2 Gd2 2_556 2.396(4)
O3 S1 . 1.482(4)
O4 S1 . 1.490(4)
O5 S2 . 1.478(4)
O6 S2 . 1.472(4)
O6 Gd3 1_455 2.314(4)
O7 S2 . 1.440(5)
O8 S2 . 1.484(4)
O9 C5 . 1.266(6)
O10 C5 . 1.270(6)
O11 C1 . 1.245(6)
O12 C1 . 1.259(7)
O13 S3 . 1.480(4)
O14 S3 . 1.469(4)
O14 Gd1 1_455 2.364(4)
O15 S3 . 1.446(5)
O16 S3 . 1.463(4)
O17 C6 . 1.256(7)
O18 C6 . 1.273(7)
O19 C10 . 1.235(7)
O20 C10 . 1.281(7)
O1W H1W . 0.81(2)
O1W H2W . 0.81(4)
O2W H3W . 0.81(4)
O2W H4W . 0.83(2)
O3W H5W . 0.83(2)
O3W H6W . 0.84(4)
O4W H7W . 0.81(2)
O4W H8W . 0.82(5)
O5W H9W . 0.82(2)
O5W H10W . 0.81(4)
O6W H11W . 0.82(2)
O6W H12W . 0.82(2)
O7W H13W . 0.80(2)
O7W H14W . 0.81(5)
C1 C2 . 1.487(7)
C2 N2 . 1.360(7)
C2 C4 . 1.369(8)
C3 N1 . 1.313(7)
C3 N2 . 1.343(7)
C3 H3 . 0.9300
C4 N1 . 1.385(7)
C4 C5 . 1.479(8)
C6 C7 . 1.471(7)
C7 N4 . 1.372(7)
C7 C9 . 1.389(7)
C8 N3 . 1.315(7)
C8 N4 . 1.352(7)
C8 H8 . 0.9300
C9 N3 . 1.377(7)
C9 C10 . 1.481(8)
N2 H2 . 0.87(2)
N4 H1 . 0.86(2)
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
N4 H1 O7 1_545 0.86(3) 1.93(4) 2.770(6) 166(5)
N2 H2 O15 1_665 0.87(4) 2.03(4) 2.865(7) 161(4)
O1W H2W O17 1_565 0.81(4) 2.07(4) 2.785(6) 148(6)
O2W H4W O3W . 0.83(3) 2.04(4) 2.817(6) 158(4)
O3W H5W O4 2_556 0.82(4) 1.93(4) 2.720(6) 159(4)
O3W H6W O3 2_656 0.84(4) 1.96(4) 2.779(6) 167(6)
O4W H7W O13 1_655 0.81(4) 2.19(5) 2.888(6) 144(4)
O4W H7W O14 1_655 0.81(4) 2.44(4) 3.175(6) 150(5)
O4W H8W O8 1_655 0.82(5) 2.54(5) 3.217(6) 141(4)
O4W H8W O2 2_656 0.82(5) 2.54(5) 3.028(6) 120(5)
O5W H9W O11 1_445 0.82(4) 1.83(4) 2.645(6) 177(6)
O5W H10W O11 2_557 0.81(4) 2.07(5) 2.862(6) 167(5)
O5W H10W O12 2_557 0.81(4) 2.44(4) 3.056(6) 134(5)
O6W H12W O5W 2_557 0.82(4) 1.98(3) 2.779(7) 164(6)
O7W H13W O20 2_657 0.81(4) 1.99(5) 2.768(6) 161(4)
O7W H14W O6W 2_657 0.81(5) 2.31(5) 3.090(7) 165(5)
C3 H3 O2 2_666 0.93 2.46 3.336(7) 157
