#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/85/2228525.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_2228525
loop_
_publ_author_name
'Sun, Feng'
_publ_section_title
;
 Poly[[tetraaqua(μ₄-imidazole-4,5-dicarboxylato)(μ₃-imidazole-4,5-dicarboxylato)-μ₃-sulfato-μ₂-sulfato-cobalt(II)dierbium(III)]
 monohydrate]
;
_journal_coeditor_code           PV2354
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1615
_journal_page_last               m1616
_journal_paper_doi               10.1107/S1600536810047203
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
'[Co Er2 (C5 H2 N2 O4)2 (S O4)2 (H2 O)4], H2 O'
_chemical_formula_moiety         'C10 H12 Co Er2 N4 O20 S2, H2 O'
_chemical_formula_sum            'C10 H14 Co Er2 N4 O21 S2'
_chemical_formula_weight         983.84
_chemical_name_systematic
;
Poly[[tetraaqua(μ₄-imidazole-4,5-dicarboxylato)(μ₃-imidazole-
4,5-dicarboxylato)-μ₃-sulfato-μ₂-sulfato-cobalt(II)dierbium(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                92.9550(10)
_cell_angle_beta                 97.0540(10)
_cell_angle_gamma                108.6120(10)
_cell_formula_units_Z            2
_cell_length_a                   9.0512(5)
_cell_length_b                   10.6827(6)
_cell_length_c                   12.8945(8)
_cell_measurement_reflns_used    4400
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.01
_cell_measurement_theta_min      2.40
_cell_volume                     1167.17(12)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004'
_computing_molecular_graphics    '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 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.0165
_diffrn_reflns_av_sigmaI/netI    0.0294
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6026
_diffrn_reflns_theta_full        25.19
_diffrn_reflns_theta_max         25.19
_diffrn_reflns_theta_min         1.60
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.115
_exptl_absorpt_correction_T_max  0.296
_exptl_absorpt_correction_T_min  0.215
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.799
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             930
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.873
_refine_diff_density_min         -1.349
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         4123
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0250
_refine_ls_R_factor_gt           0.0226
_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)+(0.0283P)²+1.9400P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0542
_refine_ls_wR_factor_ref         0.0554
_reflns_number_gt                3820
_reflns_number_total             4123
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            pv2354.cif
_cod_data_source_block           I
_cod_database_code               2228525
_cod_database_fobs_code          2228525
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_disorder_assembly
_atom_site_disorder_group
Er Er1 -0.09070(2) 0.049642(19) 0.366467(14) 0.01288(7) Uani d . 1 . .
Er Er2 -0.37193(2) 0.088827(18) -0.105666(14) 0.01193(7) Uani d . 1 . .
Co Co1 0.34879(7) 0.28628(6) 0.27282(4) 0.01585(14) Uani d . 1 . .
S S1 -0.22681(13) -0.07707(11) 0.09734(8) 0.0129(2) Uani d . 1 . .
S S2 -0.07687(14) -0.27513(11) 0.40191(9) 0.0170(2) Uani d . 1 . .
C C1 0.4802(5) 0.0827(4) 0.6454(3) 0.0145(9) Uani d . 1 . .
C C2 0.5054(5) 0.1537(4) 0.5507(3) 0.0152(9) Uani d . 1 . .
C C3 0.6350(6) 0.2989(5) 0.4510(4) 0.0212(10) Uani d . 1 . .
H H3 0.7175 0.3621 0.4271 0.025 Uiso calc R 1 . .
C C4 0.4062(5) 0.1634(4) 0.4630(3) 0.0150(9) Uani d . 1 . .
C C5 0.2387(5) 0.1004(4) 0.4232(3) 0.0144(9) Uani d . 1 . .
C C6 0.5165(5) 0.1950(4) 0.1209(3) 0.0144(9) Uani d . 1 . .
C C7 0.5691(6) 0.3402(5) 0.1209(4) 0.0177(10) Uani d . 1 . .
C C8 0.5776(6) 0.5343(5) 0.1817(4) 0.0235(11) Uani d . 1 . .
H H8 0.5609 0.6028 0.2209 0.028 Uiso calc R 1 . .
C C9 0.6679(6) 0.4298(4) 0.0658(4) 0.0196(10) Uani d . 1 . .
C C10 0.7520(6) 0.4192(5) -0.0250(4) 0.0218(11) Uani d . 1 . .
N N1 0.6495(5) 0.2411(4) 0.5397(3) 0.0190(9) Uani d D 1 . .
N N2 0.4904(5) 0.2554(4) 0.4025(3) 0.0169(8) Uani d . 1 . .
N N3 0.5133(5) 0.4078(4) 0.1927(3) 0.0189(9) Uani d . 1 . .
N N4 0.6703(5) 0.5521(4) 0.1067(3) 0.0249(9) Uani d D 1 . .
O O1 -0.2200(4) 0.0083(3) 0.0104(2) 0.0208(7) Uani d . 1 . .
O O2 -0.3866(4) -0.1266(3) 0.1256(3) 0.0224(7) Uani d . 1 . .
O O3 -0.1750(4) -0.1884(3) 0.0667(3) 0.0245(8) Uani d . 1 . .
O O4 -0.1162(4) 0.0023(3) 0.1883(2) 0.0229(8) Uani d . 1 . .
O O5 -0.1393(4) -0.1746(3) 0.3560(2) 0.0218(7) Uani d . 1 . .
O O6 -0.1995(5) -0.4018(4) 0.3964(3) 0.0407(10) Uani d . 1 . .
O O7 -0.0089(4) -0.2307(3) 0.5147(2) 0.0235(8) Uani d . 1 . .
O O8 0.0526(4) -0.2828(4) 0.3446(3) 0.0278(8) Uani d . 1 . .
O O9 0.1450(4) 0.0157(3) 0.4693(2) 0.0171(7) Uani d . 1 . .
O O10 0.1848(4) 0.1367(3) 0.3383(2) 0.0182(7) Uani d . 1 . .
O O11 0.3504(4) -0.0057(3) 0.6478(2) 0.0183(7) Uani d . 1 . .
O O12 0.5935(4) 0.1177(3) 0.7192(2) 0.0235(8) Uani d . 1 . .
O O13 0.4190(4) 0.1442(3) 0.1823(2) 0.0178(7) Uani d . 1 . .
O O14 0.5640(4) 0.1192(3) 0.0648(2) 0.0164(7) Uani d . 1 . .
O O15 0.7324(5) 0.3048(3) -0.0682(3) 0.0322(9) Uani d . 1 . .
O O16 0.8340(5) 0.5232(3) -0.0549(3) 0.0367(10) Uani d . 1 . .
H H2 0.726(7) 0.631(3) 0.097(5) 0.055 Uiso d D 1 . .
H H1 0.739(4) 0.250(6) 0.576(5) 0.055 Uiso d D 1 . .
O O1W -0.1359(4) 0.1275(4) -0.1711(3) 0.0261(8) Uani d D 1 . .
H H1W -0.120(7) 0.159(6) -0.227(3) 0.039 Uiso d D 1 . .
H H2W -0.050(4) 0.140(6) -0.135(4) 0.039 Uiso d D 1 . .
O O2W 0.1566(5) 0.2533(4) 0.1512(3) 0.0285(8) Uani d D 1 . .
H H3W 0.164(8) 0.320(4) 0.122(4) 0.043 Uiso d D 1 . .
H H4W 0.121(7) 0.182(3) 0.118(4) 0.043 Uiso d D 1 . .
O O3W 0.2893(6) 0.4288(4) 0.3606(3) 0.0376(10) Uani d D 1 . .
H H5W 0.226(7) 0.456(7) 0.326(5) 0.056 Uiso d D 1 . .
H H6W 0.290(9) 0.416(7) 0.422(2) 0.056 Uiso d D 1 . .
O O4W -0.1271(5) 0.2319(4) 0.2783(3) 0.0366(10) Uani d D 1 . .
H H7W -0.072(7) 0.310(3) 0.286(5) 0.055 Uiso d D 1 . .
H H8W -0.106(8) 0.223(7) 0.220(3) 0.055 Uiso d D 1 . .
O O5W 0.0527(6) 0.4842(4) 0.2458(3) 0.0433(11) Uani d D 1 . .
H H9W 0.044(9) 0.557(4) 0.269(5) 0.065 Uiso d D 1 . .
H H10W 0.079(9) 0.499(7) 0.185(3) 0.065 Uiso d D 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'
Er Er -0.2586 4.9576 '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
_geom_angle_publ_flag
O11 Er1 O7 2_556 2_556 103.78(12) ?
O11 Er1 O5 2_556 . 87.24(12) ?
O7 Er1 O5 2_556 . 140.03(11) ?
O11 Er1 O4 2_556 . 89.33(12) ?
O7 Er1 O4 2_556 . 137.77(12) ?
O5 Er1 O4 . . 79.46(12) ?
O11 Er1 O9 2_556 2_556 77.27(11) ?
O7 Er1 O9 2_556 2_556 71.65(11) ?
O5 Er1 O9 . 2_556 73.70(11) ?
O4 Er1 O9 . 2_556 150.39(11) ?
O11 Er1 O4W 2_556 . 77.71(14) ?
O7 Er1 O4W 2_556 . 73.79(12) ?
O5 Er1 O4W . . 145.94(13) ?
O4 Er1 O4W . . 70.10(13) ?
O9 Er1 O4W 2_556 . 130.42(13) ?
O11 Er1 O10 2_556 . 162.82(11) ?
O7 Er1 O10 2_556 . 77.34(12) ?
O5 Er1 O10 . . 102.96(12) ?
O4 Er1 O10 . . 79.20(11) ?
O9 Er1 O10 2_556 . 118.64(10) ?
O4W Er1 O10 . . 86.33(13) ?
O11 Er1 O9 2_556 . 145.10(10) ?
O7 Er1 O9 2_556 . 75.86(11) ?
O5 Er1 O9 . . 73.80(11) ?
O4 Er1 O9 . . 114.74(11) ?
O9 Er1 O9 2_556 . 69.47(12) ?
O4W Er1 O9 . . 132.82(13) ?
O10 Er1 O9 . . 52.05(10) ?
O11 Er1 C5 2_556 . 169.83(11) ?
O7 Er1 C5 2_556 . 71.00(13) ?
O5 Er1 C5 . . 91.51(12) ?
O4 Er1 C5 . . 100.37(12) ?
O9 Er1 C5 2_556 . 92.68(11) ?
O4W Er1 C5 . . 108.36(14) ?
O10 Er1 C5 . . 26.44(11) ?
O9 Er1 C5 . . 26.19(11) ?
O15 Er2 O12 1_455 1_454 89.96(13) ?
O15 Er2 O1 1_455 . 102.94(13) ?
O12 Er2 O1 1_454 . 139.27(12) ?
O15 Er2 O1W 1_455 . 79.51(14) ?
O12 Er2 O1W 1_454 . 69.98(12) ?
O1 Er2 O1W . . 74.63(12) ?
O15 Er2 O2 1_455 2_455 85.40(13) ?
O12 Er2 O2 1_454 2_455 78.38(12) ?
O1 Er2 O2 . 2_455 140.26(11) ?
O1W Er2 O2 . 2_455 144.73(11) ?
O15 Er2 O14 1_455 1_455 77.81(12) ?
O12 Er2 O14 1_454 1_455 149.10(12) ?
O1 Er2 O14 . 1_455 71.57(11) ?
O1W Er2 O14 . 1_455 133.35(12) ?
O2 Er2 O14 2_455 1_455 72.50(11) ?
O15 Er2 O14 1_455 2 146.41(12) ?
O12 Er2 O14 1_454 2 111.88(11) ?
O1 Er2 O14 . 2 77.45(11) ?
O1W Er2 O14 . 2 131.03(12) ?
O2 Er2 O14 2_455 2 75.04(11) ?
O14 Er2 O14 1_455 2 70.43(11) ?
O15 Er2 O13 1_455 2 161.49(12) ?
O12 Er2 O13 1_454 2 80.41(11) ?
O1 Er2 O13 . 2 75.46(11) ?
O1W Er2 O13 . 2 82.34(12) ?
O2 Er2 O13 2_455 2 107.80(11) ?
O14 Er2 O13 1_455 2 118.04(10) ?
O14 Er2 O13 2 2 51.89(10) ?
O15 Er2 C6 1_455 2 171.02(13) ?
O12 Er2 C6 1_454 2 98.50(12) ?
O1 Er2 C6 . 2 72.49(12) ?
O1W Er2 C6 . 2 106.14(13) ?
O2 Er2 C6 2_455 2 93.33(12) ?
O14 Er2 C6 1_455 2 93.33(11) ?
O14 Er2 C6 2 2 26.00(11) ?
O13 Er2 C6 2 2 26.10(11) ?
O15 Er2 Er2 1_455 2_455 113.19(9) ?
O12 Er2 Er2 1_454 2_455 138.32(8) ?
O1 Er2 Er2 . 2_455 71.02(8) ?
O1W Er2 Er2 . 2_455 145.23(8) ?
O2 Er2 Er2 2_455 2_455 70.03(8) ?
O14 Er2 Er2 1_455 2_455 36.06(7) ?
O14 Er2 Er2 2 2_455 34.37(7) ?
O13 Er2 Er2 2 2_455 84.04(7) ?
C6 Er2 Er2 2 2_455 58.22(9) ?
N3 Co1 N2 . . 102.00(15) ?
N3 Co1 O3W . . 100.19(16) ?
N2 Co1 O3W . . 92.08(15) ?
N3 Co1 O10 . . 170.48(14) ?
N2 Co1 O10 . . 78.70(13) ?
O3W Co1 O10 . . 89.25(16) ?
N3 Co1 O2W . . 95.07(15) ?
N2 Co1 O2W . . 160.56(15) ?
O3W Co1 O2W . . 94.00(16) ?
O10 Co1 O2W . . 82.93(14) ?
N3 Co1 O13 . . 77.96(13) ?
N2 Co1 O13 . . 87.28(14) ?
O3W Co1 O13 . . 177.87(16) ?
O10 Co1 O13 . . 92.62(12) ?
O2W Co1 O13 . . 87.26(13) ?
O3 S1 O4 . . 108.4(2) ?
O3 S1 O2 . . 110.1(2) ?
O4 S1 O2 . . 109.7(2) ?
O3 S1 O1 . . 109.2(2) ?
O4 S1 O1 . . 107.83(19) ?
O2 S1 O1 . . 111.55(19) ?
O6 S2 O5 . . 111.1(2) ?
O6 S2 O8 . . 112.1(2) ?
O5 S2 O8 . . 107.4(2) ?
O6 S2 O7 . . 108.6(2) ?
O5 S2 O7 . . 109.60(18) ?
O8 S2 O7 . . 107.9(2) ?
O11 C1 O12 . . 124.8(4) ?
O11 C1 C2 . . 119.4(4) ?
O12 C1 C2 . . 115.8(4) ?
N1 C2 C4 . . 104.3(4) ?
N1 C2 C1 . . 121.7(4) ?
C4 C2 C1 . . 133.7(4) ?
N2 C3 N1 . . 111.4(4) ?
N2 C3 H3 . . 124.3 ?
N1 C3 H3 . . 124.3 ?
N2 C4 C2 . . 109.5(4) ?
N2 C4 C5 . . 115.7(4) ?
C2 C4 C5 . . 134.8(4) ?
O9 C5 O10 . . 118.6(4) ?
O9 C5 C4 . . 123.8(4) ?
O10 C5 C4 . . 117.6(4) ?
O9 C5 Er1 . . 61.7(2) ?
O10 C5 Er1 . . 58.9(2) ?
C4 C5 Er1 . . 163.6(3) ?
O14 C6 O13 . . 118.8(4) ?
O14 C6 C7 . . 124.0(4) ?
O13 C6 C7 . . 117.2(4) ?
O14 C6 Er2 . 2 58.8(2) ?
O13 C6 Er2 . 2 60.7(2) ?
C7 C6 Er2 . 2 172.0(3) ?
C9 C7 N3 . . 109.4(4) ?
C9 C7 C6 . . 134.6(4) ?
N3 C7 C6 . . 116.0(4) ?
N3 C8 N4 . . 111.3(4) ?
N3 C8 H8 . . 124.3 ?
N4 C8 H8 . . 124.3 ?
N4 C9 C7 . . 104.8(4) ?
N4 C9 C10 . . 120.1(4) ?
C7 C9 C10 . . 134.9(4) ?
O16 C10 O15 . . 124.0(5) ?
O16 C10 C9 . . 117.7(4) ?
O15 C10 C9 . . 118.3(4) ?
C3 N1 C2 . . 108.8(4) ?
C3 N1 H1 . . 123(5) ?
C2 N1 H1 . . 127(5) ?
C3 N2 C4 . . 106.0(4) ?
C3 N2 Co1 . . 141.3(3) ?
C4 N2 Co1 . . 112.6(3) ?
C8 N3 C7 . . 106.0(4) ?
C8 N3 Co1 . . 139.7(3) ?
C7 N3 Co1 . . 114.1(3) ?
C8 N4 C9 . . 108.5(4) ?
C8 N4 H2 . . 120(4) ?
C9 N4 H2 . . 131(4) ?
S1 O1 Er2 . . 143.0(2) ?
S1 O2 Er2 . 2_455 142.13(19) ?
S1 O4 Er1 . . 142.7(2) ?
S2 O5 Er1 . . 141.0(2) ?
S2 O7 Er1 . 2_556 143.41(19) ?
C5 O9 Er1 . 2_556 143.6(3) ?
C5 O9 Er1 . . 92.2(3) ?
Er1 O9 Er1 2_556 . 110.53(12) ?
C5 O10 Co1 . . 115.3(3) ?
C5 O10 Er1 . . 94.6(3) ?
Co1 O10 Er1 . . 144.42(15) ?
C1 O11 Er1 . 2_556 144.9(3) ?
C1 O12 Er2 . 1_656 136.0(3) ?
C6 O13 Co1 . . 114.4(3) ?
C6 O13 Er2 . 2 93.2(3) ?
Co1 O13 Er2 . 2 150.77(15) ?
C6 O14 Er2 . 1_655 141.8(3) ?
C6 O14 Er2 . 2 95.2(3) ?
Er2 O14 Er2 1_655 2 109.57(11) ?
C10 O15 Er2 . 1_655 158.3(3) ?
Er2 O1W H1W . . 123(4) ?
Er2 O1W H2W . . 125(4) ?
H1W O1W H2W . . 108(6) ?
Co1 O2W H3W . . 111(5) ?
Co1 O2W H4W . . 119(5) ?
H3W O2W H4W . . 119(6) ?
Co1 O3W H5W . . 112(5) ?
Co1 O3W H6W . . 113(5) ?
H5W O3W H6W . . 126(7) ?
Er1 O4W H7W . . 130(5) ?
Er1 O4W H8W . . 107(5) ?
H7W O4W H8W . . 91(7) ?
H9W O5W H10W . . 104(7) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Er1 O11 2_556 2.227(3) ?
Er1 O7 2_556 2.268(3) ?
Er1 O5 . 2.286(3) ?
Er1 O4 . 2.294(3) ?
Er1 O9 2_556 2.324(3) ?
Er1 O4W . 2.396(4) ?
Er1 O10 . 2.447(3) ?
Er1 O9 . 2.508(3) ?
Er1 C5 . 2.848(4) ?
Er2 O15 1_455 2.198(3) ?
Er2 O12 1_454 2.291(3) ?
Er2 O1 . 2.292(3) ?
Er2 O1W . 2.316(4) ?
Er2 O2 2_455 2.333(3) ?
Er2 O14 1_455 2.373(3) ?
Er2 O14 2 2.474(3) ?
Er2 O13 2 2.514(3) ?
Er2 C6 2 2.879(4) ?
Er2 Er2 2_455 3.9596(4) ?
Co1 N3 . 2.062(4) ?
Co1 N2 . 2.085(4) ?
Co1 O3W . 2.093(4) ?
Co1 O10 . 2.099(3) ?
Co1 O2W . 2.120(4) ?
Co1 O13 . 2.165(3) ?
S1 O3 . 1.464(3) ?
S1 O4 . 1.471(3) ?
S1 O2 . 1.471(3) ?
S1 O1 . 1.477(3) ?
S2 O6 . 1.443(4) ?
S2 O5 . 1.481(3) ?
S2 O8 . 1.482(4) ?
S2 O7 . 1.497(3) ?
C1 O11 . 1.255(6) ?
C1 O12 . 1.256(5) ?
C1 C2 . 1.474(6) ?
C2 N1 . 1.369(6) ?
C2 C4 . 1.385(6) ?
C3 N2 . 1.304(6) ?
C3 N1 . 1.339(6) ?
C3 H3 . 0.9300 ?
C4 N2 . 1.380(6) ?
C4 C5 . 1.462(6) ?
C5 O9 . 1.258(5) ?
C5 O10 . 1.272(5) ?
C6 O14 . 1.267(5) ?
C6 O13 . 1.269(5) ?
C6 C7 . 1.470(6) ?
C6 Er2 2 2.879(4) ?
C7 C9 . 1.378(7) ?
C7 N3 . 1.383(6) ?
C8 N3 . 1.313(6) ?
C8 N4 . 1.338(6) ?
C8 H8 . 0.9300 ?
C9 N4 . 1.376(6) ?
C9 C10 . 1.492(7) ?
C10 O16 . 1.234(6) ?
C10 O15 . 1.266(6) ?
N1 H1 . 0.86(5) ?
N4 H2 . 0.86(4) ?
O2 Er2 2_455 2.333(3) ?
O7 Er1 2_556 2.268(3) ?
O9 Er1 2_556 2.324(3) ?
O11 Er1 2_556 2.227(3) ?
O12 Er2 1_656 2.291(3) ?
O13 Er2 2 2.514(3) ?
O14 Er2 1_655 2.373(3) ?
O14 Er2 2 2.474(3) ?
O15 Er2 1_655 2.198(3) ?
O1W H1W . 0.82(5) ?
O1W H2W . 0.82(5) ?
O2W H3W . 0.81(4) ?
O2W H4W . 0.80(4) ?
O3W H5W . 0.82(7) ?
O3W H6W . 0.81(3) ?
O4W H7W . 0.82(4) ?
O4W H8W . 0.81(5) ?
O5W H9W . 0.85(5) ?
O5W H10W . 0.86(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 O8 2_656 0.86(5) 1.95(5) 2.806(6) 176(7)
O1W H1W O8 2_555 0.82(5) 2.08(5) 2.885(6) 166(5)
N4 H2 O3 1_665 0.86(4) 1.93(3) 2.785(5) 172(7)
O1W H2W O3 2_555 0.82(5) 2.01(4) 2.822(5) 170(4)
O1W H2W O4 2_555 0.82(5) 2.58(5) 3.048(5) 118(5)
O2W H3W O16 2_665 0.81(4) 1.92(5) 2.730(5) 176(8)
O2W H4W O3 2_555 0.80(4) 2.49(5) 2.897(5) 113(4)
O3W H5W O5W . 0.82(7) 1.89(7) 2.692(7) 169(7)
O3W H6W O6 2_556 0.81(3) 2.57(4) 3.336(6) 158(8)
O4W H7W O5W . 0.82(4) 1.98(4) 2.752(6) 158(6)
O4W H8W O2W . 0.81(5) 2.57(7) 3.167(6) 132(6)
O5W H9W O8 1_565 0.85(5) 1.90(5) 2.737(6) 169(5)
O5W H10W O16 2_665 0.86(5) 1.97(6) 2.787(6) 159(7)
C3 H3 O6 1_665 0.93 2.46 3.224(7) 140
