#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:35:40 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178906 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/35/4113540.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_4113540
loop_
_publ_author_name
'Long Pan'
'Kristie M. Adams'
'Hayden E. Hernandez'
'Xiaotai Wang'
'Chong Zheng'
'Yoshiyuki Hattori'
'Katsumi Kaneko'
_publ_contact_author_address
;    Department of Chemistry
     University of Colorado at Denver
     Campus Box 194
     P.O. Box 173364
     Denver, CO 80217-3364
     U.S.A.
;
_publ_contact_author_email       xwang@carbon.cudenver.edu
_publ_contact_author_fax         01(303)5564776
_publ_contact_author_name        'Dr. Xiaotai Wang'
_publ_contact_author_phone       01(303)5566711
_publ_section_title
;
 Porous Lanthanide-Organic Frameworks: Synthesis, Characterization, and
 Unprecedented Gas Adsorption Properties
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3062
_journal_page_last               3067
_journal_paper_doi               10.1021/ja028996w
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C30 H30 Er2 O15'
_chemical_formula_weight         965.06
_chemical_name_systematic
; 
 Er2(C10H8O4)3 3H2O 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.5840(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.6200(2)
_cell_length_b                   9.97190(10)
_cell_length_c                   14.04530(10)
_cell_measurement_reflns_used    178
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      -14
_cell_volume                     3026.90(5)
_computing_cell_refinement       'SMART and SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Siemens SMART CCD  PLATFORM'
_diffrn_measurement_method       '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  0.0447
_diffrn_reflns_av_sigmaI/netI    0.0460
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19328
_diffrn_reflns_theta_full        27.95
_diffrn_reflns_theta_max         27.95
_diffrn_reflns_theta_min         0.94
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.583
_exptl_absorpt_correction_T_max  0.977903
_exptl_absorpt_correction_T_min  0.668988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_diffrn    2.118
_exptl_crystal_description       needle
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.091
_refine_diff_density_min         -1.855
_refine_diff_density_rms         0.184
_refine_ls_extinction_coef       0.00018(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.378
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         7172
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.378
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0643
_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)+(0.0000P)²+28.7287P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1010
_refine_ls_wR_factor_ref         0.1052
_reflns_number_gt                6164
_reflns_number_total             7172
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja028996wsi20030112_070722_2.cif
_cod_data_source_block           ErCompound
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4113540
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Er1 Er 0.258545(16) 0.56656(4) 0.27364(3) 0.02343(10) Uani 1 1 d .
Er2 Er 0.249935(16) 0.75428(4) 0.02583(3) 0.02336(10) Uani 1 1 d .
O11 O 0.3587(4) 0.5188(9) 0.2152(6) 0.059(2) Uani 1 1 d .
O12 O 0.3219(3) 0.6844(7) 0.1355(6) 0.051(2) Uani 1 1 d .
O13 O 0.3098(3) 0.7636(7) -0.1349(5) 0.0386(16) Uani 1 1 d .
O14 O 0.2859(3) 0.5746(7) -0.0688(5) 0.0424(17) Uani 1 1 d .
O21 O 0.2103(4) 0.7662(9) 0.2398(8) 0.082(3) Uani 1 1 d .
O22 O 0.1923(3) 0.8931(9) 0.1177(5) 0.057(2) Uani 1 1 d .
O23 O 0.1507(3) 0.5140(10) 0.3018(5) 0.069(3) Uani 1 1 d .
O24 O 0.1991(2) 0.6199(7) 0.4142(4) 0.0333(15) Uani 1 1 d .
O31 O 0.3104(3) 0.9363(8) 0.0345(5) 0.0464(18) Uani 1 1 d .
O32 O 0.3089(3) 1.0463(7) -0.1028(4) 0.0360(15) Uani 1 1 d .
O41 O 0.2172(3) 0.5476(8) 0.1160(4) 0.0408(17) Uani 1 1 d .
O42 O 0.1579(3) 0.6333(7) 0.0065(5) 0.0458(18) Uani 1 1 d .
C11 C 0.4785(4) 0.5535(14) 0.1240(7) 0.052(3) Uani 1 1 d .
C12 C 0.4927(5) 0.4217(13) 0.1430(8) 0.052(3) Uani 1 1 d .
H12 H 0.4625 0.3560 0.1351 0.067 Uiso 1 1 calc R
C13 C 0.5518(4) 0.3868(11) 0.1737(7) 0.040(2) Uani 1 1 d .
H13 H 0.5609 0.2972 0.1860 0.053 Uiso 1 1 calc R
C14 C 0.5973(4) 0.4812(9) 0.1862(6) 0.030(2) Uani 1 1 d .
C15 C 0.5826(5) 0.6135(10) 0.1685(7) 0.042(2) Uani 1 1 d .
H15 H 0.6128 0.6792 0.1772 0.055 Uiso 1 1 calc R
C16 C 0.5242(5) 0.6494(12) 0.1381(8) 0.054(3) Uani 1 1 d .
H16 H 0.5151 0.7393 0.1268 0.071 Uiso 1 1 calc R
C17 C 0.4161(5) 0.5946(18) 0.0825(9) 0.081(5) Uani 1 1 d .
H17A H 0.4203 0.6829 0.0544 0.106 Uiso 1 1 calc R
H17B H 0.4052 0.5330 0.0313 0.106 Uiso 1 1 calc R
C18 C 0.3642(4) 0.5989(11) 0.1484(7) 0.038(2) Uani 1 1 d .
C19 C 0.3376(4) 0.5597(10) -0.2150(6) 0.035(2) Uani 1 1 d .
H19A H 0.3384 0.6142 -0.2721 0.046 Uiso 1 1 calc R
H19B H 0.3131 0.4803 -0.2292 0.046 Uiso 1 1 calc R
C110 C 0.3084(4) 0.6369(10) -0.1375(7) 0.031(2) Uani 1 1 d .
C21 C 0.0805(4) 0.9791(9) 0.2079(6) 0.0281(19) Uani 1 1 d .
C22 C 0.0654(4) 1.1105(10) 0.1875(7) 0.035(2) Uani 1 1 d .
H22 H 0.0928 1.1784 0.2058 0.046 Uiso 1 1 calc R
C23 C 0.0106(4) 1.1433(10) 0.1407(7) 0.040(2) Uani 1 1 d .
H23 H 0.0024 1.2325 0.1256 0.052 Uiso 1 1 calc R
C24 C -0.0318(4) 1.0469(11) 0.1161(6) 0.034(2) Uani 1 1 d .
C25 C -0.0165(4) 0.9154(11) 0.1353(7) 0.041(2) Uani 1 1 d .
H25 H -0.0441 0.8478 0.1173 0.054 Uiso 1 1 calc R
C26 C 0.0384(4) 0.8817(10) 0.1801(7) 0.040(2) Uani 1 1 d .
H26 H 0.0474 0.7920 0.1920 0.052 Uiso 1 1 calc R
C27 C 0.1399(4) 0.9426(12) 0.2599(7) 0.045(3) Uani 1 1 d .
H27A H 0.1301 0.8934 0.3171 0.058 Uiso 1 1 calc R
H27B H 0.1609 1.0244 0.2794 0.058 Uiso 1 1 calc R
C28 C 0.1834(4) 0.8592(10) 0.2020(7) 0.034(2) Uani 1 1 d .
C29 C 0.0916(4) 0.5829(13) 0.4353(7) 0.050(3) Uani 1 1 d .
H29A H 0.0886 0.6749 0.4571 0.065 Uiso 1 1 calc R
H29B H 0.0959 0.5264 0.4914 0.065 Uiso 1 1 calc R
C210 C 0.1493(4) 0.5695(10) 0.3792(6) 0.035(2) Uani 1 1 d .
C31 C 0.4408(4) 1.0545(9) 0.0102(6) 0.0301(19) Uani 1 1 d .
C32 C 0.4830(4) 1.0507(10) 0.0862(7) 0.037(2) Uani 1 1 d .
H32 H 0.4719 1.0857 0.1446 0.048 Uiso 1 1 calc R
C33 C 0.5411(4) 0.9961(10) 0.0772(7) 0.038(2) Uani 1 1 d .
H33 H 0.5684 0.9931 0.1296 0.049 Uiso 1 1 calc R
C37 C 0.3776(4) 1.1188(10) 0.0204(7) 0.037(2) Uani 1 1 d .
H37A H 0.3704 1.1366 0.0870 0.048 Uiso 1 1 calc R
H37B H 0.3762 1.2035 -0.0137 0.048 Uiso 1 1 calc R
C38 C 0.3281(4) 1.0260(9) -0.0196(6) 0.0281(19) Uani 1 1 d .
C41 C 0.0577(4) 0.4686(9) 0.0414(6) 0.0259(18) Uani 1 1 d .
C42 C 0.0123(4) 0.5289(9) 0.0941(6) 0.032(2) Uani 1 1 d .
H42 H 0.0204 0.5499 0.1577 0.041 Uiso 1 1 calc R
C43 C -0.0445(4) 0.5581(9) 0.0537(6) 0.032(2) Uani 1 1 d .
H43 H -0.0747 0.5965 0.0908 0.042 Uiso 1 1 calc R
C47 C 0.1201(4) 0.4401(10) 0.0864(7) 0.036(2) Uani 1 1 d .
H47A H 0.1158 0.4298 0.1545 0.047 Uiso 1 1 calc R
H47B H 0.1354 0.3559 0.0617 0.047 Uiso 1 1 calc R
C48 C 0.1667(4) 0.5481(10) 0.0684(6) 0.0293(19) Uani 1 1 d .
OW1 O 0.2512(4) 0.3328(7) 0.2462(5) 0.066(3) Uani 1 1 d .
OW2 O 0.2379(5) 1.3161(9) -0.0845(7) 0.087(3) Uani 1 1 d .
OW3 O 0.2191(5) 1.1735(9) 0.0928(6) 0.073(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'
O O 0.0106 0.0060 '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'
H H 0.0000 0.0000 '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
_geom_angle_publ_flag
O21 Er1 O32 141.3(3) . 4_576 yes
O21 Er1 OW1 142.5(3) . . yes
O32 Er1 OW1 70.8(2) 4_576 . yes
O21 Er1 O41 73.6(3) . . yes
O32 Er1 O41 144.9(2) 4_576 . yes
OW1 Er1 O41 75.4(3) . . yes
O21 Er1 O13 72.3(3) . 4_576 yes
O32 Er1 O13 74.9(2) 4_576 4_576 yes
OW1 Er1 O13 144.7(2) . 4_576 yes
O41 Er1 O13 135.9(2) . 4_576 yes
O21 Er1 O11 121.0(3) . . yes
O32 Er1 O11 75.4(2) 4_576 . yes
OW1 Er1 O11 78.7(3) . . yes
O41 Er1 O11 89.2(3) . . yes
O13 Er1 O11 85.1(3) 4_576 . yes
O21 Er1 O23 77.8(3) . . yes
O32 Er1 O23 101.9(3) 4_576 . yes
OW1 Er1 O23 75.8(3) . . yes
O41 Er1 O23 78.2(2) . . yes
O13 Er1 O23 120.0(2) 4_576 . yes
O11 Er1 O23 153.7(3) . . yes
O21 Er1 O24 74.5(3) . . yes
O32 Er1 O24 75.3(2) 4_576 . yes
OW1 Er1 O24 108.2(3) . . yes
O41 Er1 O24 125.3(2) . . yes
O13 Er1 O24 69.9(2) 4_576 . yes
O11 Er1 O24 145.5(2) . . yes
O23 Er1 O24 52.3(2) . . yes
O21 Er1 O12 73.0(3) . . yes
O32 Er1 O12 121.2(2) 4_576 . yes
OW1 Er1 O12 110.3(3) . . yes
O41 Er1 O12 63.0(2) . . yes
O13 Er1 O12 80.7(2) 4_576 . yes
O11 Er1 O12 49.5(2) . . yes
O23 Er1 O12 136.4(3) . . yes
O24 Er1 O12 141.3(2) . . yes
O21 Er1 C210 73.6(3) . . yes
O32 Er1 C210 89.7(3) 4_576 . yes
OW1 Er1 C210 92.5(3) . . yes
O41 Er1 C210 101.0(2) . . yes
O13 Er1 C210 95.3(2) 4_576 . yes
O11 Er1 C210 164.5(3) . . yes
O23 Er1 C210 25.5(2) . . yes
O24 Er1 C210 26.8(2) . . yes
O12 Er1 C210 145.9(3) . . yes
O21 Er1 C18 97.9(3) . . yes
O32 Er1 C18 98.3(2) 4_576 . yes
OW1 Er1 C18 93.4(3) . . yes
O41 Er1 C18 74.3(2) . . yes
O13 Er1 C18 83.5(3) 4_576 . yes
O11 Er1 C18 24.2(2) . . yes
O23 Er1 C18 152.3(2) . . yes
O24 Er1 C18 153.4(2) . . yes
O12 Er1 C18 25.4(2) . . yes
C210 Er1 C18 171.3(3) . . yes
O21 Er1 Er2 52.8(3) . . yes
O32 Er1 Er2 154.19(16) 4_576 . yes
OW1 Er1 Er2 108.77(18) . . yes
O41 Er1 Er2 37.66(17) . . yes
O13 Er1 Er2 98.52(16) 4_576 . yes
O11 Er1 Er2 79.20(18) . . yes
O23 Er1 Er2 102.9(2) . . yes
O24 Er1 Er2 126.54(16) . . yes
O12 Er1 Er2 33.51(13) . . yes
C210 Er1 Er2 116.0(2) . . yes
C18 Er1 Er2 55.90(18) . . yes
O31 Er2 O24 82.0(2) . 4_575 yes
O31 Er2 O12 79.8(3) . . yes
O24 Er2 O12 161.7(2) 4_575 . yes
O31 Er2 O22 78.8(3) . . yes
O24 Er2 O22 78.1(3) 4_575 . yes
O12 Er2 O22 100.2(3) . . yes
O31 Er2 O42 156.9(3) . . yes
O24 Er2 O42 79.1(2) 4_575 . yes
O12 Er2 O42 119.1(3) . . yes
O22 Er2 O42 84.4(3) . . yes
O31 Er2 O14 116.3(3) . . yes
O24 Er2 O14 101.0(2) 4_575 . yes
O12 Er2 O14 85.4(3) . . yes
O22 Er2 O14 164.8(3) . . yes
O42 Er2 O14 80.6(3) . . yes
O31 Er2 O41 143.5(2) . . yes
O24 Er2 O41 131.3(2) 4_575 . yes
O12 Er2 O41 66.8(2) . . yes
O22 Er2 O41 92.6(3) . . yes
O42 Er2 O41 52.3(2) . . yes
O14 Er2 O41 76.5(2) . . yes
O31 Er2 O13 73.6(2) . . yes
O24 Er2 O13 68.2(2) 4_575 . yes
O12 Er2 O13 104.4(2) . . yes
O22 Er2 O13 138.7(3) . . yes
O42 Er2 O13 110.8(2) . . yes
O14 Er2 O13 51.0(2) . . yes
O41 Er2 O13 127.5(2) . . yes
O31 Er2 C48 163.6(2) . . yes
O24 Er2 C48 104.6(2) 4_575 . yes
O12 Er2 C48 93.5(3) . . yes
O22 Er2 C48 87.7(3) . . yes
O42 Er2 C48 25.6(2) . . yes
O14 Er2 C48 77.8(2) . . yes
O41 Er2 C48 26.7(2) . . yes
O13 Er2 C48 122.8(2) . . yes
O31 Er2 C110 95.9(3) . . yes
O24 Er2 C110 83.7(2) 4_575 . yes
O12 Er2 C110 96.2(3) . . yes
O22 Er2 C110 161.6(3) . . yes
O42 Er2 C110 95.1(3) . . yes
O14 Er2 C110 25.2(2) . . yes
O41 Er2 C110 101.6(2) . . yes
O13 Er2 C110 25.9(2) . . yes
C48 Er2 C110 99.7(3) . . yes
O31 Er2 Er1 108.84(17) . . ?
O24 Er2 Er1 151.77(14) 4_575 . ?
O12 Er2 Er1 40.7(2) . . ?
O22 Er2 Er1 78.6(2) . . ?
O42 Er2 Er1 82.94(17) . . ?
O14 Er2 Er1 97.32(17) . . ?
O41 Er2 Er1 34.94(14) . . ?
O13 Er2 Er1 139.39(14) . . ?
C48 Er2 Er1 58.69(17) . . ?
C110 Er2 Er1 119.67(19) . . ?
C18 O11 Er1 103.8(6) . . ?
C18 O12 Er2 141.9(7) . . ?
C18 O12 Er1 89.0(6) . . ?
Er2 O12 Er1 105.8(3) . . ?
C110 O13 Er1 133.3(6) . 4_575 ?
C110 O13 Er2 88.7(6) . . ?
Er1 O13 Er2 104.8(2) 4_575 . ?
C110 O14 Er2 101.3(6) . . ?
C28 O21 Er1 165.5(9) . . ?
C28 O22 Er2 118.1(7) . . ?
C210 O23 Er1 95.4(5) . . ?
C210 O24 Er2 150.8(6) . 4_576 ?
C210 O24 Er1 93.4(5) . . ?
Er2 O24 Er1 115.1(2) 4_576 . ?
C38 O31 Er2 137.8(6) . . ?
C38 O32 Er1 139.6(6) . 4_575 ?
C48 O41 Er1 142.3(6) . . ?
C48 O41 Er2 89.0(6) . . ?
Er1 O41 Er2 107.4(3) . . ?
C48 O42 Er2 99.2(5) . . ?
C12 C11 C16 118.6(9) . . ?
C12 C11 C17 121.7(13) . . ?
C16 C11 C17 119.6(12) . . ?
C11 C12 C13 120.1(11) . . ?
C14 C13 C12 121.5(10) . . ?
C13 C14 C15 118.3(9) . . ?
C13 C14 C19 120.7(9) . 3_665 ?
C15 C14 C19 121.0(9) . 3_665 ?
C16 C15 C14 120.8(10) . . ?
C15 C16 C11 120.8(10) . . ?
C18 C17 C11 116.9(9) . . ?
O11 C18 O12 117.4(9) . . ?
O11 C18 C17 123.2(9) . . ?
O12 C18 C17 119.4(10) . . ?
O11 C18 Er1 52.0(5) . . ?
O12 C18 Er1 65.6(5) . . ?
C17 C18 Er1 171.8(10) . . ?
C110 C19 C14 110.8(7) . 3_665 ?
O14 C110 O13 118.8(9) . . ?
O14 C110 C19 119.2(9) . . ?
O13 C110 C19 121.9(9) . . ?
O14 C110 Er2 53.5(5) . . ?
O13 C110 Er2 65.4(5) . . ?
C19 C110 Er2 172.6(7) . . ?
C22 C21 C26 117.4(8) . . ?
C22 C21 C27 121.6(9) . . ?
C26 C21 C27 120.9(9) . . ?
C21 C22 C23 121.3(9) . . ?
C24 C23 C22 121.1(9) . . ?
C23 C24 C25 117.7(9) . . ?
C23 C24 C29 121.0(10) . 2 ?
C25 C24 C29 121.2(10) . 2 ?
C26 C25 C24 121.6(10) . . ?
C25 C26 C21 120.9(9) . . ?
C21 C27 C28 114.1(8) . . ?
O21 C28 O22 122.4(10) . . ?
O21 C28 C27 119.1(10) . . ?
O22 C28 C27 118.4(9) . . ?
C210 C29 C24 116.2(8) . 2_545 ?
O23 C210 O24 118.8(8) . . ?
O23 C210 C29 123.3(8) . . ?
O24 C210 C29 117.9(8) . . ?
O23 C210 Er1 59.1(5) . . ?
O24 C210 Er1 59.8(4) . . ?
C29 C210 Er1 175.5(8) . . ?
C32 C31 C33 118.3(8) . 3_675 ?
C32 C31 C37 120.9(8) . . ?
C33 C31 C37 120.7(8) 3_675 . ?
C33 C32 C31 121.5(9) . . ?
C32 C33 C31 120.1(9) . 3_675 ?
C38 C37 C31 109.6(8) . . ?
O31 C38 O32 126.2(8) . . ?
O31 C38 C37 116.2(8) . . ?
O32 C38 C37 117.6(8) . . ?
C42 C41 C43 118.0(8) . 3_565 ?
C42 C41 C47 120.1(8) . . ?
C43 C41 C47 121.9(8) 3_565 . ?
C43 C42 C41 120.9(8) . . ?
C42 C43 C41 121.1(8) . 3_565 ?
C48 C47 C41 113.2(7) . . ?
O42 C48 O41 119.5(8) . . ?
O42 C48 C47 121.7(8) . . ?
O41 C48 C47 118.8(8) . . ?
O42 C48 Er2 55.2(5) . . ?
O41 C48 Er2 64.3(5) . . ?
C47 C48 Er2 176.8(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er1 O21 2.291(8) . yes
Er1 O32 2.315(6) 4_576 yes
Er1 OW1 2.367(7) . yes
Er1 O41 2.372(6) . yes
Er1 O13 2.380(7) 4_576 yes
Er1 O11 2.384(7) . yes
Er1 O23 2.434(7) . yes
Er1 O24 2.444(6) . yes
Er1 O12 2.677(8) . yes
Er1 C210 2.823(8) . yes
Er1 C18 2.939(9) . yes
Er1 Er2 3.9519(6) . yes
Er2 O31 2.239(7) . yes
Er2 O24 2.267(6) 4_575 yes
Er2 O12 2.268(7) . yes
Er2 O22 2.285(7) . yes
Er2 O42 2.336(6) . yes
Er2 O14 2.375(6) . yes
Er2 O41 2.530(7) . yes
Er2 O13 2.635(7) . yes
Er2 C48 2.808(9) . yes
Er2 C110 2.897(9) . yes
O11 C18 1.240(11) . ?
O12 C18 1.261(11) . ?
O13 C110 1.265(11) . ?
O13 Er1 2.380(7) 4_575 ?
O14 C110 1.257(11) . ?
O21 C28 1.210(12) . ?
O22 C28 1.252(12) . ?
O23 C210 1.220(11) . ?
O24 C210 1.275(10) . ?
O24 Er2 2.267(6) 4_576 ?
O31 C38 1.241(11) . ?
O32 C38 1.247(10) . ?
O32 Er1 2.315(6) 4_575 ?
O41 C48 1.264(10) . ?
O42 C48 1.227(11) . ?
C11 C12 1.374(16) . ?
C11 C16 1.385(17) . ?
C11 C17 1.511(14) . ?
C12 C13 1.383(13) . ?
C13 C14 1.369(13) . ?
C14 C15 1.378(13) . ?
C14 C19 1.510(12) 3_665 ?
C15 C16 1.370(14) . ?
C17 C18 1.475(13) . ?
C19 C110 1.487(12) . ?
C19 C14 1.510(12) 3_665 ?
C21 C22 1.378(13) . ?
C21 C26 1.380(13) . ?
C21 C27 1.504(12) . ?
C22 C23 1.378(13) . ?
C23 C24 1.367(14) . ?
C24 C25 1.378(14) . ?
C24 C29 1.506(12) 2 ?
C25 C26 1.371(13) . ?
C27 C28 1.509(13) . ?
C29 C210 1.501(12) . ?
C29 C24 1.506(12) 2_545 ?
C31 C32 1.385(12) . ?
C31 C33 1.393(13) 3_675 ?
C31 C37 1.519(12) . ?
C32 C33 1.378(13) . ?
C33 C31 1.393(13) 3_675 ?
C37 C38 1.511(12) . ?
C41 C42 1.382(12) . ?
C41 C43 1.385(11) 3_565 ?
C41 C47 1.502(12) . ?
C42 C43 1.369(12) . ?
C43 C41 1.385(11) 3_565 ?
C47 C48 1.501(12) . ?
