#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/85/2208553.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_2208553
loop_
_publ_author_name
'Dong, Gui-Ying'
'Cui, Guang-Hua'
'Lin, Jin'
_publ_section_title
;
 Poly[diaquadi-μ₆-succinato-μ₅-succinato-dierbium(III)]
;
_journal_coeditor_code           CI2019
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m738
_journal_page_last               m740
_journal_paper_doi               10.1107/S1600536806007938
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Er2 (C4 H4 O4)3 (H2 O)2]'
_chemical_formula_moiety         'C12 H16 Er2 O14'
_chemical_formula_sum            'C12 H16 Er2 O14'
_chemical_formula_weight         718.77
_chemical_name_systematic
;
Poly[diaquadi-μ₅-succinato-μ₆-succinato-dierbium(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                96.672(3)
_cell_angle_beta                 98.394(3)
_cell_angle_gamma                98.975(3)
_cell_formula_units_Z            2
_cell_length_a                   7.5576(17)
_cell_length_b                   8.4054(18)
_cell_length_c                   13.795(3)
_cell_measurement_reflns_used    1045
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.5
_cell_measurement_theta_min      3.5
_cell_volume                     847.6(3)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXTL
_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 0.948
_diffrn_measurement_device_type  'Bruker SMART CCD 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  0.0374
_diffrn_reflns_av_sigmaI/netI    0.0694
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4914
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.11
_diffrn_reflns_theta_min         2.77
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.911
_exptl_absorpt_correction_T_max  0.371
_exptl_absorpt_correction_T_min  0.131
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.816
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.050
_refine_diff_density_min         -2.345
_refine_ls_extinction_coef       0.0027(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXTL
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     270
_refine_ls_number_reflns         3559
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0386
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0489P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1002
_refine_ls_wR_factor_ref         0.1044
_reflns_number_gt                3134
_reflns_number_total             3559
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ci2019.cif
_cod_data_source_block           I
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2208553
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
O O2W 0.3699(6) -0.1699(7) 0.5870(4) 0.0213(11) Uani d D 1
O O12 0.6450(6) 0.1121(6) 1.2111(3) 0.0167(10) Uani d . 1
O O11 0.7866(6) 0.1005(7) 1.0850(4) 0.0259(12) Uani d . 1
C C12 0.6810(9) 0.1654(9) 1.1315(5) 0.0180(15) Uani d . 1
C C11 0.6028(10) 0.3084(9) 1.0981(5) 0.0196(15) Uani d . 1
H H11A 0.6435 0.4019 1.1492 0.023 Uiso calc R 1
H H11B 0.4713 0.2830 1.0896 0.023 Uiso calc R 1
O O3 -0.3642(7) 0.7054(6) 0.7229(5) 0.0288(13) Uani d . 1
O O4 -0.1428(7) 0.8922(6) 0.8024(4) 0.0203(11) Uani d . 1
C C4 -0.2078(10) 0.7443(9) 0.7690(5) 0.0192(15) Uani d . 1
C C3 -0.0891(11) 0.6190(9) 0.7835(6) 0.0306(19) Uani d . 1
H H3A 0.0213 0.6510 0.7572 0.037 Uiso calc R 1
H H3B -0.0550 0.6178 0.8539 0.037 Uiso calc R 1
O O7 -0.0405(7) 0.1032(7) 0.3661(4) 0.0258(13) Uani d . 1
O O8 0.2516(6) 0.0902(7) 0.4165(4) 0.0226(12) Uani d . 1
C C8 0.1085(8) 0.1438(9) 0.4266(5) 0.0158(14) Uani d . 1
Er Er2 0.59743(4) -0.01346(4) 0.70874(2) 0.01338(13) Uani d . 1
Er Er1 0.13632(4) 0.07526(4) 0.79348(2) 0.01380(13) Uani d . 1
C C9 0.5555(8) 0.2366(9) 0.9137(5) 0.0158(14) Uani d . 1
O O6 0.5470(6) 0.1841(7) 0.5984(4) 0.0213(11) Uani d . 1
O O5 0.3357(6) 0.1482(6) 0.6881(4) 0.0200(11) Uani d . 1
O O2 -0.1265(6) 0.1761(6) 0.7257(4) 0.0196(11) Uani d . 1
O O9 0.3862(6) 0.2221(7) 0.8989(4) 0.0230(12) Uani d . 1
O O10 0.6433(6) 0.1570(7) 0.8599(4) 0.0242(12) Uani d . 1
O O1W 0.0179(7) 0.1704(7) 0.9362(4) 0.0274(13) Uani d D 1
O O1 0.1093(6) 0.3625(6) 0.7817(4) 0.0292(13) Uani d . 1
C C1 -0.0527(9) 0.3270(9) 0.7494(5) 0.0171(14) Uani d . 1
C C7 0.1117(9) 0.2645(9) 0.5169(5) 0.0174(14) Uani d . 1
H H7A 0.0448 0.2109 0.5625 0.021 Uiso calc R 1
H H7B 0.0507 0.3519 0.4973 0.021 Uiso calc R 1
C C5 0.4000(9) 0.2147(8) 0.6196(5) 0.0160(14) Uani d . 1
C C10 0.6577(9) 0.3521(8) 1.0020(5) 0.0157(14) Uani d . 1
H H10A 0.6364 0.4611 0.9944 0.019 Uiso calc R 1
H H10B 0.7867 0.3522 1.0050 0.019 Uiso calc R 1
C C6 0.3037(9) 0.3366(9) 0.5701(5) 0.0198(15) Uani d . 1
H H6A 0.3743 0.3797 0.5226 0.024 Uiso calc R 1
H H6B 0.2981 0.4266 0.6197 0.024 Uiso calc R 1
C C2 -0.1750(11) 0.4502(9) 0.7355(7) 0.031(2) Uani d . 1
H H2A -0.2110 0.4513 0.6652 0.038 Uiso calc R 1
H H2B -0.2841 0.4170 0.7627 0.038 Uiso calc R 1
H H1WA 0.061(9) 0.125(11) 0.984(5) 0.05(3) Uiso d D 1
H H1WB -0.095(3) 0.158(11) 0.936(6) 0.04(3) Uiso d D 1
H H2WA 0.263(5) -0.160(12) 0.589(6) 0.04(3) Uiso d D 1
H H2WB 0.393(10) -0.174(13) 0.529(3) 0.05(3) 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'
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
Er2 O2W H2WA . . 118(6)
Er2 O2W H2WB . . 115(6)
H2WA O2W H2WB . . 112(4)
C12 O12 Er2 . 2_657 143.0(4)
C12 O12 Er1 . 2_657 93.0(4)
Er2 O12 Er1 2_657 2_657 111.32(19)
C12 O11 Er1 . 2_657 95.3(4)
O11 C12 O12 . . 118.6(7)
O11 C12 C11 . . 121.1(6)
O12 C12 C11 . . 120.3(7)
O11 C12 Er1 . 2_657 58.7(4)
O12 C12 Er1 . 2_657 60.1(4)
C11 C12 Er1 . 2_657 173.1(5)
C12 C11 C10 . . 112.7(6)
C12 C11 H11A . . 109.1
C10 C11 H11A . . 109.1
C12 C11 H11B . . 109.1
C10 C11 H11B . . 109.1
H11A C11 H11B . . 107.8
C4 O3 Er2 . 1_465 94.2(4)
C4 O4 Er1 . 1_565 134.5(5)
C4 O4 Er2 . 1_465 92.1(4)
Er1 O4 Er2 1_565 1_465 108.82(19)
O3 C4 O4 . . 120.4(7)
O3 C4 C3 . . 120.7(6)
O4 C4 C3 . . 118.9(6)
O3 C4 Er2 . 1_465 60.0(4)
O4 C4 Er2 . 1_465 61.2(4)
C3 C4 Er2 . 1_465 169.1(6)
C2 C3 C4 . . 114.5(7)
C2 C3 H3A . . 108.6
C4 C3 H3A . . 108.6
C2 C3 H3B . . 108.6
C4 C3 H3B . . 108.6
H3A C3 H3B . . 107.6
C8 O7 Er1 . 2_556 134.1(5)
C8 O8 Er2 . 2_656 138.4(5)
O8 C8 O7 . . 124.7(6)
O8 C8 C7 . . 118.0(6)
O7 C8 C7 . . 117.3(6)
O8 Er2 O2W 2_656 . 75.88(17)
O8 Er2 O10 2_656 . 141.11(17)
O2W Er2 O10 . . 142.39(17)
O8 Er2 O12 2_656 2_657 141.34(17)
O2W Er2 O12 . 2_657 72.93(17)
O10 Er2 O12 . 2_657 74.73(17)
O8 Er2 O2 2_656 1_655 71.86(17)
O2W Er2 O2 . 1_655 140.70(18)
O10 Er2 O2 . 1_655 70.38(18)
O12 Er2 O2 2_657 1_655 144.94(17)
O8 Er2 O6 2_656 . 77.84(19)
O2W Er2 O6 . . 79.67(19)
O10 Er2 O6 . . 99.0(2)
O12 Er2 O6 2_657 . 117.55(16)
O2 Er2 O6 1_655 . 72.17(16)
O8 Er2 O3 2_656 1_645 74.0(2)
O2W Er2 O3 . 1_645 75.9(2)
O10 Er2 O3 . 1_645 114.5(2)
O12 Er2 O3 2_657 1_645 76.69(18)
O2 Er2 O3 1_655 1_645 114.89(17)
O6 Er2 O3 . 1_645 146.31(19)
O8 Er2 O4 2_656 1_645 79.07(17)
O2W Er2 O4 . 1_645 126.84(18)
O10 Er2 O4 . 1_645 78.47(17)
O12 Er2 O4 2_657 1_645 102.08(16)
O2 Er2 O4 1_655 1_645 67.84(17)
O6 Er2 O4 . 1_645 138.32(16)
O3 Er2 O4 1_645 1_645 52.27(16)
O8 Er2 O5 2_656 . 123.90(17)
O2W Er2 O5 . . 73.36(17)
O10 Er2 O5 . . 76.81(17)
O12 Er2 O5 2_657 . 67.21(16)
O2 Er2 O5 1_655 . 107.18(16)
O6 Er2 O5 . . 51.36(16)
O3 Er2 O5 1_645 . 137.84(16)
O4 Er2 O5 1_645 . 154.91(16)
O8 Er2 C4 2_656 1_645 72.4(2)
O2W Er2 C4 . 1_645 100.4(2)
O10 Er2 C4 . 1_645 99.0(2)
O12 Er2 C4 2_657 1_645 91.32(19)
O2 Er2 C4 1_655 1_645 90.71(18)
O6 Er2 C4 . 1_645 149.15(19)
O3 Er2 C4 1_645 1_645 25.82(18)
O4 Er2 C4 1_645 1_645 26.68(18)
O5 Er2 C4 . 1_645 158.51(19)
O8 Er2 C5 2_656 . 100.3(2)
O2W Er2 C5 . . 74.23(19)
O10 Er2 C5 . . 88.70(19)
O12 Er2 C5 2_657 . 92.65(18)
O2 Er2 C5 1_655 . 89.98(17)
O6 Er2 C5 . . 25.27(18)
O3 Er2 C5 1_645 . 150.05(18)
O4 Er2 C5 1_645 . 157.01(17)
O5 Er2 C5 . . 26.12(17)
C4 Er2 C5 1_645 . 172.1(2)
O9 Er1 O5 . . 76.84(18)
O9 Er1 O1W . . 75.96(18)
O5 Er1 O1W . . 144.02(19)
O9 Er1 O2 . . 126.54(18)
O5 Er1 O2 . . 101.83(18)
O1W Er1 O2 . . 76.58(19)
O9 Er1 O11 . 2_657 74.80(19)
O5 Er1 O11 . 2_657 119.87(17)
O1W Er1 O11 . 2_657 74.4(2)
O2 Er1 O11 . 2_657 137.45(17)
O9 Er1 O4 . 1_545 138.55(17)
O5 Er1 O4 . 1_545 142.87(17)
O1W Er1 O4 . 1_545 70.80(18)
O2 Er1 O4 . 1_545 68.41(17)
O11 Er1 O4 2_657 1_545 72.98(17)
O9 Er1 O12 . 2_657 77.98(17)
O5 Er1 O12 . 2_657 70.07(17)
O1W Er1 O12 . 2_657 125.52(18)
O2 Er1 O12 . 2_657 152.89(16)
O11 Er1 O12 2_657 2_657 52.80(16)
O4 Er1 O12 1_545 2_657 101.86(16)
O9 Er1 O7 . 2_556 143.09(18)
O5 Er1 O7 . 2_556 71.01(17)
O1W Er1 O7 . 2_556 140.66(18)
O2 Er1 O7 . 2_556 78.48(17)
O11 Er1 O7 2_657 2_556 106.0(2)
O4 Er1 O7 1_545 2_556 71.92(17)
O12 Er1 O7 2_657 2_556 74.43(17)
O9 Er1 O1 . . 75.83(18)
O5 Er1 O1 . . 77.12(19)
O1W Er1 O1 . . 73.7(2)
O2 Er1 O1 . . 52.73(16)
O11 Er1 O1 2_657 . 140.8(2)
O4 Er1 O1 1_545 . 116.24(16)
O12 Er1 O1 2_657 . 141.74(16)
O7 Er1 O1 2_556 . 113.0(2)
O9 Er1 C1 . . 100.0(2)
O5 Er1 C1 . . 90.90(19)
O1W Er1 C1 . . 71.3(2)
O2 Er1 C1 . . 27.18(18)
O11 Er1 C1 2_657 . 145.5(2)
O4 Er1 C1 1_545 . 92.20(18)
O12 Er1 C1 2_657 . 160.88(18)
O7 Er1 C1 2_556 . 98.2(2)
O1 Er1 C1 . . 25.69(17)
O9 Er1 C12 . 2_657 76.09(19)
O5 Er1 C12 . 2_657 95.89(19)
O1W Er1 C12 . 2_657 99.9(2)
O2 Er1 C12 . 2_657 153.84(18)
O11 Er1 C12 2_657 2_657 25.99(19)
O4 Er1 C12 1_545 2_657 85.85(18)
O12 Er1 C12 2_657 2_657 26.87(17)
O7 Er1 C12 2_556 2_657 89.5(2)
O1 Er1 C12 . 2_657 151.91(18)
C1 Er1 C12 . 2_657 171.1(2)
O9 C9 O10 . . 123.8(6)
O9 C9 C10 . . 117.3(6)
O10 C9 C10 . . 118.9(6)
C5 O6 Er2 . . 99.0(4)
C5 O5 Er1 . . 159.4(5)
C5 O5 Er2 . . 90.9(4)
Er1 O5 Er2 . . 109.4(2)
C1 O2 Er2 . 1_455 144.5(5)
C1 O2 Er1 . . 94.8(4)
Er2 O2 Er1 1_455 . 113.7(2)
C9 O9 Er1 . . 140.3(5)
C9 O10 Er2 . . 140.0(4)
Er1 O1W H1WA . . 108(6)
Er1 O1W H1WB . . 121(6)
H1WA O1W H1WB . . 106(3)
C1 O1 Er1 . . 92.5(4)
O1 C1 O2 . . 119.3(7)
O1 C1 C2 . . 123.7(6)
O2 C1 C2 . . 117.0(6)
O1 C1 Er1 . . 61.8(4)
O2 C1 Er1 . . 58.0(4)
C2 C1 Er1 . . 170.9(6)
C8 C7 C6 . . 112.8(6)
C8 C7 H7A . . 109.0
C6 C7 H7A . . 109.0
C8 C7 H7B . . 109.0
C6 C7 H7B . . 109.0
H7A C7 H7B . . 107.8
O6 C5 O5 . . 118.6(6)
O6 C5 C6 . . 121.5(6)
O5 C5 C6 . . 119.8(6)
O6 C5 Er2 . . 55.8(4)
O5 C5 Er2 . . 62.9(4)
C6 C5 Er2 . . 177.2(5)
C9 C10 C11 . . 112.7(6)
C9 C10 H10A . . 109.1
C11 C10 H10A . . 109.1
C9 C10 H10B . . 109.1
C11 C10 H10B . . 109.1
H10A C10 H10B . . 107.8
C5 C6 C7 . . 113.3(6)
C5 C6 H6A . . 108.9
C7 C6 H6A . . 108.9
C5 C6 H6B . . 108.9
C7 C6 H6B . . 108.9
H6A C6 H6B . . 107.7
C3 C2 C1 . . 113.7(7)
C3 C2 H2A . . 108.8
C1 C2 H2A . . 108.8
C3 C2 H2B . . 108.8
C1 C2 H2B . . 108.8
H2A C2 H2B . . 107.7
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
O2W Er2 . 2.334(5) yes
O2W H2WA . 0.83(2) ?
O2W H2WB . 0.84(2) ?
O12 C12 . 1.281(8) ?
O12 Er2 2_657 2.366(5) yes
O12 Er1 2_657 2.457(5) yes
O11 C12 . 1.246(9) ?
O11 Er1 2_657 2.428(5) yes
C12 C11 . 1.510(10) ?
C12 Er1 2_657 2.830(8) ?
C11 C10 . 1.513(9) ?
C11 H11A . 0.97 ?
C11 H11B . 0.97 ?
O3 C4 . 1.233(8) ?
O3 Er2 1_465 2.452(5) yes
O4 C4 . 1.269(9) ?
O4 Er1 1_565 2.437(5) yes
O4 Er2 1_465 2.477(5) ?
C4 C3 . 1.499(11) ?
C4 Er2 1_465 2.824(8) ?
C3 C2 . 1.497(11) ?
C3 H3A . 0.97 ?
C3 H3B . 0.97 ?
O7 C8 . 1.273(8) ?
O7 Er1 2_556 2.459(5) yes
O8 C8 . 1.254(8) ?
O8 Er2 2_656 2.291(5) yes
C8 C7 . 1.508(9) ?
Er2 O8 2_656 2.291(5) ?
Er2 O10 . 2.337(5) yes
Er2 O12 2_657 2.366(5) ?
Er2 O2 1_655 2.383(5) yes
Er2 O6 . 2.415(5) yes
Er2 O3 1_645 2.452(5) ?
Er2 O4 1_645 2.477(5) ?
Er2 O5 . 2.570(5) yes
Er2 C4 1_645 2.824(8) ?
Er2 C5 . 2.885(7) ?
Er1 O9 . 2.293(5) yes
Er1 O5 . 2.306(5) yes
Er1 O1W . 2.385(6) yes
Er1 O2 . 2.389(5) yes
Er1 O11 2_657 2.428(5) ?
Er1 O4 1_545 2.437(5) ?
Er1 O12 2_657 2.457(5) ?
Er1 O7 2_556 2.459(5) ?
Er1 O1 . 2.477(5) yes
Er1 C1 . 2.806(7) ?
Er1 C12 2_657 2.830(8) ?
C9 O9 . 1.250(7) ?
C9 O10 . 1.268(8) ?
C9 C10 . 1.496(9) ?
O6 C5 . 1.247(9) ?
O5 C5 . 1.270(8) ?
O2 C1 . 1.287(8) ?
O2 Er2 1_455 2.383(5) ?
O1W H1WA . 0.85(2) ?
O1W H1WB . 0.84(2) ?
O1 C1 . 1.218(8) ?
C1 C2 . 1.502(10) ?
C7 C6 . 1.524(9) ?
C7 H7A . 0.97 ?
C7 H7B . 0.97 ?
C5 C6 . 1.516(10) ?
C10 H10A . 0.97 ?
C10 H10B . 0.97 ?
C6 H6A . 0.97 ?
C6 H6B . 0.97 ?
C2 H2A . 0.97 ?
C2 H2B . 0.97 ?
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
O1W H1WB O10 1_455 0.84(3) 2.10(5) 2.853(7) 149(7)
O1W H1WB O11 1_455 0.84(3) 2.43(7) 2.936(8) 120(7)
O2W H2WA O7 2_556 0.83(5) 1.98(5) 2.784(7) 163(7)
O2W H2WB O6 2_656 0.84(5) 1.87(5) 2.715(8) 178(11)
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
Er1 O11 C12 O12 2_657 . -5.3(6)
Er1 O11 C12 C11 2_657 . 172.0(5)
Er2 O12 C12 O11 2_657 . -127.2(7)
Er1 O12 C12 O11 2_657 . 5.3(6)
Er2 O12 C12 C11 2_657 . 55.5(10)
Er1 O12 C12 C11 2_657 . -172.1(5)
Er2 O12 C12 Er1 2_657 2_657 -132.4(8)
O11 C12 C11 C10 . . 3.6(9)
O12 C12 C11 C10 . . -179.1(5)
Er2 O3 C4 O4 1_465 . 10.5(7)
Er2 O3 C4 C3 1_465 . -167.4(7)
Er1 O4 C4 O3 1_565 . -129.6(6)
Er2 O4 C4 O3 1_465 . -10.4(7)
Er1 O4 C4 C3 1_565 . 48.4(10)
Er2 O4 C4 C3 1_465 . 167.6(6)
Er1 O4 C4 Er2 1_565 1_465 -119.2(6)
O3 C4 C3 C2 . . 1.8(12)
O4 C4 C3 C2 . . -176.2(8)
Er2 C4 C3 C2 1_465 . -89(3)
Er2 O8 C8 O7 2_656 . 35.7(12)
Er2 O8 C8 C7 2_656 . -144.5(6)
Er1 O7 C8 O8 2_556 . -2.5(11)
Er1 O7 C8 C7 2_556 . 177.8(5)
O8 Er2 O6 C5 2_656 . 152.5(4)
O2W Er2 O6 C5 . . 74.9(4)
O10 Er2 O6 C5 . . -67.0(4)
O12 Er2 O6 C5 2_657 . 10.4(5)
O2 Er2 O6 C5 1_655 . -132.9(4)
O3 Er2 O6 C5 1_645 . 118.8(4)
O4 Er2 O6 C5 1_645 . -149.8(4)
O5 Er2 O6 C5 . . -2.0(4)
C4 Er2 O6 C5 1_645 . 168.0(4)
O9 Er1 O5 C5 . . -116.7(12)
O1W Er1 O5 C5 . . -74.9(13)
O2 Er1 O5 C5 . . 8.5(13)
O11 Er1 O5 C5 2_657 . 179.7(12)
O4 Er1 O5 C5 1_545 . 78.2(13)
O12 Er1 O5 C5 2_657 . 161.5(13)
O7 Er1 O5 C5 2_556 . 81.7(12)
O1 Er1 O5 C5 . . -38.5(12)
C1 Er1 O5 C5 . . -16.6(12)
C12 Er1 O5 C5 2_657 . 169.1(12)
O9 Er1 O5 Er2 . . 71.3(2)
O1W Er1 O5 Er2 . . 113.0(3)
O2 Er1 O5 Er2 . . -163.56(18)
O11 Er1 O5 Er2 2_657 . 7.7(3)
O4 Er1 O5 Er2 1_545 . -93.8(3)
O12 Er1 O5 Er2 2_657 . -10.51(15)
O7 Er1 O5 Er2 2_556 . -90.3(2)
O1 Er1 O5 Er2 . . 149.5(2)
C1 Er1 O5 Er2 . . 171.4(2)
C12 Er1 O5 Er2 2_657 . -2.9(2)
O8 Er2 O5 C5 2_656 . -28.5(4)
O2W Er2 O5 C5 . . -88.0(4)
O10 Er2 O5 C5 . . 115.2(4)
O12 Er2 O5 C5 2_657 . -166.1(4)
O2 Er2 O5 C5 1_655 . 50.8(4)
O6 Er2 O5 C5 . . 1.9(3)
O3 Er2 O5 C5 1_645 . -132.8(4)
O4 Er2 O5 C5 1_645 . 125.1(4)
C4 Er2 O5 C5 1_645 . -164.0(5)
O8 Er2 O5 Er1 2_656 . 148.70(19)
O2W Er2 O5 Er1 . . 89.2(2)
O10 Er2 O5 Er1 . . -67.6(2)
O12 Er2 O5 Er1 2_657 . 11.13(16)
O2 Er2 O5 Er1 1_655 . -131.9(2)
O6 Er2 O5 Er1 . . 179.2(3)
O3 Er2 O5 Er1 1_645 . 44.4(3)
O4 Er2 O5 Er1 1_645 . -57.6(4)
C4 Er2 O5 Er1 1_645 . 13.3(6)
C5 Er2 O5 Er1 . . 177.2(5)
O9 Er1 O2 C1 . . 14.2(5)
O5 Er1 O2 C1 . . -68.1(4)
O1W Er1 O2 C1 . . 75.0(4)
O11 Er1 O2 C1 2_657 . 123.1(4)
O4 Er1 O2 C1 1_545 . 149.4(5)
O12 Er1 O2 C1 2_657 . -137.3(4)
O7 Er1 O2 C1 2_556 . -135.6(4)
O1 Er1 O2 C1 . . -4.6(4)
C12 Er1 O2 C1 2_657 . 160.3(5)
O9 Er1 O2 Er2 . 1_455 -144.1(2)
O5 Er1 O2 Er2 . 1_455 133.6(2)
O1W Er1 O2 Er2 . 1_455 -83.3(2)
O11 Er1 O2 Er2 2_657 1_455 -35.2(4)
O4 Er1 O2 Er2 1_545 1_455 -8.87(18)
O12 Er1 O2 Er2 2_657 1_455 64.4(4)
O7 Er1 O2 Er2 2_556 1_455 66.1(2)
O1 Er1 O2 Er2 . 1_455 -162.9(3)
C1 Er1 O2 Er2 . 1_455 -158.3(5)
C12 Er1 O2 Er2 2_657 1_455 2.0(6)
O10 C9 O9 Er1 . . 1.9(12)
C10 C9 O9 Er1 . . -176.5(5)
O5 Er1 O9 C9 . . -44.4(7)
O1W Er1 O9 C9 . . 159.4(8)
O2 Er1 O9 C9 . . -139.5(7)
O11 Er1 O9 C9 2_657 . 82.0(8)
O4 Er1 O9 C9 1_545 . 122.0(7)
O12 Er1 O9 C9 2_657 . 27.7(7)
O7 Er1 O9 C9 2_556 . -14.6(9)
O1 Er1 O9 C9 . . -124.2(8)
C1 Er1 O9 C9 . . -133.0(7)
C12 Er1 O9 C9 2_657 . 55.2(7)
O9 C9 O10 Er2 . . 10.8(13)
C10 C9 O10 Er2 . . -170.9(5)
O8 Er2 O10 C9 2_656 . 151.2(7)
O2W Er2 O10 C9 . . -15.3(10)
O12 Er2 O10 C9 2_657 . -46.8(8)
O2 Er2 O10 C9 1_655 . 136.7(8)
O6 Er2 O10 C9 . . 69.4(8)
O3 Er2 O10 C9 1_645 . -114.1(8)
O4 Er2 O10 C9 1_645 . -152.9(8)
O5 Er2 O10 C9 . . 22.8(8)
C4 Er2 O10 C9 1_645 . -135.7(8)
C5 Er2 O10 C9 . . 46.3(8)
O9 Er1 O1 C1 . . -159.7(5)
O5 Er1 O1 C1 . . 120.8(5)
O1W Er1 O1 C1 . . -80.5(5)
O2 Er1 O1 C1 . . 4.8(4)
O11 Er1 O1 C1 2_657 . -117.3(5)
O4 Er1 O1 C1 1_545 . -22.2(5)
O12 Er1 O1 C1 2_657 . 152.1(4)
O7 Er1 O1 C1 2_556 . 58.2(5)
C12 Er1 O1 C1 2_657 . -161.0(5)
Er1 O1 C1 O2 . . -8.2(7)
Er1 O1 C1 C2 . . 171.5(7)
Er2 O2 C1 O1 1_455 . 152.9(6)
Er1 O2 C1 O1 . . 8.5(7)
Er2 O2 C1 C2 1_455 . -26.9(12)
Er1 O2 C1 C2 . . -171.2(6)
Er2 O2 C1 Er1 1_455 . 144.4(8)
O9 Er1 C1 O1 . . 19.9(5)
O5 Er1 C1 O1 . . -56.9(5)
O1W Er1 C1 O1 . . 91.3(5)
O2 Er1 C1 O1 . . -171.6(7)
O11 Er1 C1 O1 2_657 . 97.6(5)
O4 Er1 C1 O1 1_545 . 160.1(5)
O12 Er1 C1 O1 2_657 . -62.2(8)
O7 Er1 C1 O1 2_556 . -127.8(5)
O9 Er1 C1 O2 . . -168.5(4)
O5 Er1 C1 O2 . . 114.7(4)
O1W Er1 C1 O2 . . -97.1(4)
O11 Er1 C1 O2 2_657 . -90.8(5)
O4 Er1 C1 O2 1_545 . -28.3(4)
O12 Er1 C1 O2 2_657 . 109.4(6)
O7 Er1 C1 O2 2_556 . 43.8(4)
O1 Er1 C1 O2 . . 171.6(7)
O8 C8 C7 C6 . . 14.7(9)
O7 C8 C7 C6 . . -165.5(6)
Er2 O6 C5 O5 . . 3.6(7)
Er2 O6 C5 C6 . . 179.8(5)
Er1 O5 C5 O6 . . -175.9(9)
Er2 O5 C5 O6 . . -3.4(6)
Er1 O5 C5 C6 . . 7.9(16)
Er2 O5 C5 C6 . . -179.6(5)
Er1 O5 C5 Er2 . . -172.5(13)
O8 Er2 C5 O6 2_656 . -27.3(4)
O2W Er2 C5 O6 . . -99.3(4)
O10 Er2 C5 O6 . . 114.6(4)
O12 Er2 C5 O6 2_657 . -170.7(4)
O2 Er2 C5 O6 1_655 . 44.2(4)
O3 Er2 C5 O6 1_645 . -103.2(5)
O4 Er2 C5 O6 1_645 . 59.1(7)
O5 Er2 C5 O6 . . 176.4(6)
O8 Er2 C5 O5 2_656 . 156.3(4)
O2W Er2 C5 O5 . . 84.3(4)
O10 Er2 C5 O5 . . -61.8(4)
O12 Er2 C5 O5 2_657 . 12.8(4)
O2 Er2 C5 O5 1_655 . -132.2(4)
O6 Er2 C5 O5 . . -176.4(6)
O3 Er2 C5 O5 1_645 . 80.4(5)
O4 Er2 C5 O5 1_645 . -117.4(5)
O9 C9 C10 C11 . . 58.9(8)
O10 C9 C10 C11 . . -119.6(7)
C12 C11 C10 C9 . . 75.9(7)
O6 C5 C6 C7 . . 122.0(7)
O5 C5 C6 C7 . . -61.9(8)
C8 C7 C6 C5 . . -68.8(8)
C4 C3 C2 C1 . . 179.0(6)
O1 C1 C2 C3 . . -11.6(13)
O2 C1 C2 C3 . . 168.1(8)
