#------------------------------------------------------------------------------
#$Date: 2019-11-17 08:09:33 +0100 (Sun 17 de Nov de 2019) $
#$Revision: 229025 $
#$URL: svn://www.crystallography.net/cod/cif/7/23/15/7231577.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_7231577
loop_
_publ_author_name
'Chainok, Kittipong'
'Ponjan, Nutcha'
'Theppitak, Chatphorn'
'Khemthong, Phailyn'
'Kielar, Filip'
'Dungkaew, Winya'
'Zhou, Yan'
'Batten, Stuart R.'
_publ_section_title
;
 Temperature-dependent 3D structures of lanthanide coordination polymers
 based on dicarboxylate mixed ligands
;
_journal_issue                   46
_journal_name_full               CrystEngComm
_journal_page_first              7446
_journal_paper_doi               10.1039/C8CE01430B
_journal_volume                  20
_journal_year                    2018
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C16 H16 Er2 O16, 2(H2 O)'
_chemical_formula_sum            'C16 H20 Er2 O18'
_chemical_formula_weight         834.84
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2018-03-23
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-08-24 deposited with the CCDC.
2018-09-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.0475(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.9118(2)
_cell_length_b                   12.3451(3)
_cell_length_c                   10.3400(2)
_cell_measurement_reflns_used    9665
_cell_measurement_temperature    296
_cell_measurement_theta_max      30.521
_cell_measurement_theta_min      3.190
_cell_volume                     1108.21(4)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2016)'
_computing_data_collection       'APEX 3 (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.0
_diffrn_detector                 'Bruker PHOTON 100 area detector'
_diffrn_detector_area_resol_mean 10.5
_diffrn_detector_type            'PHOTON area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-circle KAPPA diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    '0.5 mm'
_diffrn_radiation_monochromator  'graphiteDouble Bounce Multilayer Mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            34355
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.539
_diffrn_reflns_theta_min         3.190
_diffrn_source                   'microfocus sealed x-ray tube'
_diffrn_source_target            Cu
_diffrn_source_type              'Incoatec I\mus'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.613
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6301
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0799 before and 0.0588 after correction. The Ratio of minimum to maximum transmission is 0.8445. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'light pink'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    2.502
_exptl_crystal_description       block
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.583
_refine_diff_density_min         -0.671
_refine_diff_density_rms         0.128
_refine_ls_abs_structure_details
;
 Flack x determined using 2857 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.002(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         6761
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_gt           0.0209
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0084P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0318
_refine_ls_wR_factor_ref         0.0326
_reflns_Friedel_coverage         0.917
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                6323
_reflns_number_total             6761
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ce01430b2.cif
_cod_data_source_block           6er
_cod_depositor_comments
'Adding full bibliography for 7231570--7231583.cif.'
_cod_database_code               7231577
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.581
_shelx_estimated_absorpt_t_min   0.376
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 O14-H14A = O16-H16A
 0.84 with sigma of 0.01
 O14-H14B
 0.84 with sigma of 0.01
 H14A-H14B
 1.37 with sigma of 0.02
 O17-H17A
 0.84 with sigma of 0.01
 O16-H16B
 0.84 with sigma of 0.01
 H16A-H16B
 1.355 with sigma of 0.02
 O17-H17B
 0.84 with sigma of 0.01
 H17A-H17B
 1.35 with sigma of 0.02
 O15-H15A
 0.84 with sigma of 0.01
 O15-H15B
 0.84 with sigma of 0.01
 H15B-H15A
 1.37 with sigma of 0.02
 O18-H18A
 0.84 with sigma of 0.01
 O18-H18B
 0.84 with sigma of 0.01
 H18A-H18B
 1.39 with sigma of 0.02
 O13-H13B = O13-H13A
 0.84 with sigma of 0.01
 H13B-H13A
 1.39 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C10(H10), C11(H11), C14(H14), C15(H15)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
Er1 Er 0.38205(2) 0.59007(2) 0.67819(2) 0.01233(5) Uani 1 1 d .
Er2 Er 0.07138(2) 0.50508(2) 0.88152(2) 0.01168(5) Uani 1 1 d .
O1 O 0.4368(5) 0.6204(3) 0.4652(4) 0.0359(11) Uani 1 1 d .
O2 O 0.5969(4) 0.5124(4) 0.5913(3) 0.0308(8) Uani 1 1 d .
O3 O 0.8570(4) 0.5715(3) -0.0346(3) 0.0295(9) Uani 1 1 d .
O4 O 1.0389(5) 0.4859(4) 0.1065(4) 0.0450(13) Uani 1 1 d .
O5 O 0.1352(4) 0.6516(3) 0.5785(3) 0.0208(8) Uani 1 1 d .
O6 O -0.0223(4) 0.6270(3) 0.7166(3) 0.0210(8) Uani 1 1 d .
O7 O -0.1802(4) 0.9457(3) 0.2850(3) 0.0185(7) Uani 1 1 d .
O8 O -0.2819(5) 0.9356(3) 0.4563(4) 0.0308(10) Uani 1 1 d .
O9 O 0.4854(4) 0.4751(3) 0.8510(3) 0.0206(8) Uani 1 1 d .
O10 O 0.3208(4) 0.4562(3) 0.9857(4) 0.0234(8) Uani 1 1 d .
O11 O 0.8534(5) 0.1721(3) 1.0084(4) 0.0357(10) Uani 1 1 d .
O12 O 0.7051(4) 0.1627(3) 1.1491(3) 0.0227(8) Uani 1 1 d .
O13 O 0.3870(6) 0.7835(4) 0.6356(6) 0.0485(12) Uani 1 1 d D
H13A H 0.369(12) 0.790(10) 0.5527(17) 0.19(7) Uiso 1 1 d D
H13B H 0.464(7) 0.821(6) 0.671(7) 0.09(3) Uiso 1 1 d D
O14 O 0.6198(4) 0.6693(4) 0.7945(4) 0.0310(9) Uani 1 1 d D
H14A H 0.691(6) 0.630(6) 0.836(8) 0.11(4) Uiso 1 1 d D
H14B H 0.655(7) 0.717(4) 0.752(6) 0.06(2) Uiso 1 1 d D
O15 O 0.0749(6) 0.3137(3) 0.9309(5) 0.0390(10) Uani 1 1 d D
H15A H 0.002(7) 0.297(7) 0.966(9) 0.12(4) Uiso 1 1 d D
H15B H 0.144(8) 0.267(6) 0.952(11) 0.14(5) Uiso 1 1 d D
O16 O -0.1474(4) 0.4210(3) 0.7509(4) 0.0265(8) Uani 1 1 d D
H16A H -0.213(4) 0.458(3) 0.700(4) 0.020(14) Uiso 1 1 d D
H16B H -0.165(8) 0.3560(16) 0.729(7) 0.07(3) Uiso 1 1 d D
C1 C 0.6520(6) 0.5611(4) 0.3812(6) 0.0251(13) Uani 1 1 d .
C2 C 0.5970(7) 0.6085(5) 0.2580(6) 0.0330(15) Uani 1 1 d .
H2 H 0.503225 0.644840 0.240363 0.040 Uiso 1 1 calc R
C3 C 0.6821(6) 0.6016(6) 0.1606(5) 0.0337(14) Uani 1 1 d .
H3 H 0.645011 0.632962 0.077817 0.040 Uiso 1 1 calc R
C4 C 0.8214(6) 0.5480(4) 0.1875(5) 0.0231(11) Uani 1 1 d .
C5 C 0.8777(6) 0.5043(6) 0.3092(5) 0.0307(12) Uani 1 1 d .
H5 H 0.973240 0.470281 0.327556 0.037 Uiso 1 1 calc R
C6 C 0.7925(6) 0.5103(5) 0.4074(5) 0.0267(11) Uani 1 1 d .
H6 H 0.831168 0.479855 0.490499 0.032 Uiso 1 1 calc R
C7 C 0.5571(6) 0.5642(4) 0.4853(5) 0.0223(12) Uani 1 1 d .
C8 C 0.9095(6) 0.5344(4) 0.0799(6) 0.0216(12) Uani 1 1 d .
C9 C 0.0160(5) 0.6716(4) 0.6197(5) 0.0170(9) Uani 1 1 d .
C10 C -0.0906(6) 0.7577(4) 0.5541(5) 0.0245(11) Uani 1 1 d .
H10 H -0.170108 0.776704 0.594509 0.029 Uiso 1 1 calc R
C11 C -0.0843(6) 0.8094(4) 0.4456(5) 0.0212(10) Uani 1 1 d .
H11 H -0.011465 0.788090 0.398903 0.025 Uiso 1 1 calc R
C12 C -0.1882(6) 0.9006(4) 0.3937(5) 0.0179(10) Uani 1 1 d .
C13 C 0.4416(5) 0.4328(4) 0.9464(5) 0.0173(9) Uani 1 1 d .
C14 C 0.5370(5) 0.3445(4) 1.0213(5) 0.0222(11) Uani 1 1 d .
H14 H 0.508520 0.316728 1.095899 0.027 Uiso 1 1 calc R
C15 C 0.6575(6) 0.3039(4) 0.9886(5) 0.0231(11) Uani 1 1 d .
H15 H 0.692747 0.336719 0.920071 0.028 Uiso 1 1 calc R
C16 C 0.7424(6) 0.2080(4) 1.0543(5) 0.0199(10) Uani 1 1 d .
O17 O 0.6670(5) 0.8886(4) 0.7171(5) 0.0415(11) Uani 1 1 d D
H17A H 0.694(10) 0.926(6) 0.659(5) 0.09(3) Uiso 1 1 d D
H17B H 0.705(7) 0.917(5) 0.790(3) 0.05(2) Uiso 1 1 d D
O18 O -0.1918(7) 0.2062(4) 0.7208(5) 0.0537(13) Uani 1 1 d D
H18A H -0.179(9) 0.178(6) 0.796(3) 0.08(3) Uiso 1 1 d D
H18B H -0.263(6) 0.176(6) 0.666(5) 0.06(3) Uiso 1 1 d 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'
H H 0.0000 0.0000 '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'
O O 0.0106 0.0060 '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
O1 Er1 O2 52.61(13) . .
O1 Er1 O7 122.01(14) . 2_546
O1 Er1 O8 73.63(14) . 2_546
O1 Er1 O13 70.34(17) . .
O1 Er1 O14 93.28(15) . .
O2 Er1 O7 113.62(13) . 2_546
O5 Er1 O1 84.85(13) . .
O5 Er1 O2 133.79(11) . .
O5 Er1 O7 71.11(12) . 2_546
O5 Er1 O8 79.24(14) . 2_546
O5 Er1 O13 69.77(15) . .
O5 Er1 O14 136.62(15) . .
O8 Er1 O2 72.62(14) 2_546 .
O8 Er1 O7 50.85(11) 2_546 2_546
O8 Er1 O13 133.82(17) 2_546 .
O9 Er1 O1 132.97(12) . .
O9 Er1 O2 80.62(12) . .
O9 Er1 O5 135.58(11) . .
O9 Er1 O7 68.65(11) . 2_546
O9 Er1 O8 89.50(14) . 2_546
O9 Er1 O13 136.47(16) . .
O9 Er1 O14 73.07(14) . .
O12 Er1 O1 146.58(13) 2_657 .
O12 Er1 O2 149.28(12) 2_657 .
O12 Er1 O5 76.42(12) 2_657 .
O12 Er1 O7 77.76(12) 2_657 2_546
O12 Er1 O8 127.94(12) 2_657 2_546
O12 Er1 O9 77.44(13) 2_657 .
O12 Er1 O13 77.24(17) 2_657 .
O12 Er1 O14 82.26(14) 2_657 .
O13 Er1 O2 105.47(18) . .
O13 Er1 O7 137.37(15) . 2_546
O14 Er1 O2 70.88(14) . .
O14 Er1 O7 139.72(13) . 2_546
O14 Er1 O8 141.54(14) . 2_546
O14 Er1 O13 68.88(17) . .
O3 Er2 O4 53.96(13) 1_456 1_456
O3 Er2 O12 115.93(12) 1_456 2_657
O3 Er2 O15 103.30(16) 1_456 .
O4 Er2 O12 114.28(15) 1_456 2_657
O6 Er2 O3 81.89(12) . 1_456
O6 Er2 O4 132.75(13) . 1_456
O6 Er2 O10 131.87(12) . .
O6 Er2 O11 78.59(14) . 2_657
O6 Er2 O12 67.34(11) . 2_657
O6 Er2 O15 141.86(15) . .
O6 Er2 O16 75.28(13) . .
O7 Er2 O3 152.51(12) 2_546 1_456
O7 Er2 O4 149.11(13) 2_546 1_456
O7 Er2 O6 78.14(12) 2_546 .
O7 Er2 O10 74.96(12) 2_546 .
O7 Er2 O11 121.24(12) 2_546 2_657
O7 Er2 O12 73.09(10) 2_546 2_657
O7 Er2 O15 81.80(16) 2_546 .
O7 Er2 O16 82.11(13) 2_546 .
O10 Er2 O3 132.45(12) . 1_456
O10 Er2 O4 80.69(13) . 1_456
O10 Er2 O11 82.31(15) . 2_657
O10 Er2 O12 66.99(12) . 2_657
O10 Er2 O15 71.47(14) . .
O10 Er2 O16 137.40(14) . .
O11 Er2 O3 72.17(13) 2_657 1_456
O11 Er2 O4 72.94(16) 2_657 1_456
O11 Er2 O12 48.16(11) 2_657 2_657
O11 Er2 O15 139.31(17) 2_657 .
O15 Er2 O4 72.53(17) . 1_456
O15 Er2 O12 135.59(14) . 2_657
O16 Er2 O3 74.63(14) . 1_456
O16 Er2 O4 104.24(16) . 1_456
O16 Er2 O11 140.05(15) . 2_657
O16 Er2 O12 138.38(12) . 2_657
O16 Er2 O15 70.05(15) . .
C7 O1 Er1 96.1(3) . .
C7 O2 Er1 91.7(3) . .
C8 O3 Er2 93.3(3) . 1_654
C8 O4 Er2 92.6(3) . 1_654
C9 O5 Er1 134.3(3) . .
C9 O6 Er2 139.9(3) . .
Er2 O7 Er1 108.29(12) 2_556 2_556
C12 O7 Er1 89.5(3) . 2_556
C12 O7 Er2 158.0(3) . 2_556
C12 O8 Er1 100.4(3) . 2_556
C13 O9 Er1 136.5(3) . .
C13 O10 Er2 134.8(3) . .
C16 O11 Er2 106.5(3) . 2_647
Er1 O12 Er2 100.82(12) 2_647 2_647
C16 O12 Er1 174.8(4) . 2_647
C16 O12 Er2 84.3(3) . 2_647
Er1 O13 H13A 106(9) . .
Er1 O13 H13B 121(6) . .
H13A O13 H13B 110(4) . .
Er1 O14 H14A 120(6) . .
Er1 O14 H14B 114(5) . .
H14A O14 H14B 110(4) . .
Er2 O15 H15A 111(6) . .
Er2 O15 H15B 135(7) . .
H15A O15 H15B 109(4) . .
Er2 O16 H16A 120(3) . .
Er2 O16 H16B 131(4) . .
H16A O16 H16B 107(3) . .
C2 C1 C7 120.3(5) . .
C6 C1 C2 119.5(5) . .
C6 C1 C7 120.2(5) . .
C1 C2 H2 120.0 . .
C1 C2 C3 120.1(5) . .
C3 C2 H2 120.0 . .
C2 C3 H3 120.1 . .
C4 C3 C2 119.7(5) . .
C4 C3 H3 120.1 . .
C3 C4 C8 119.9(5) . .
C5 C4 C3 120.3(5) . .
C5 C4 C8 119.7(5) . .
C4 C5 H5 119.9 . .
C4 C5 C6 120.3(5) . .
C6 C5 H5 119.9 . .
C1 C6 C5 120.1(5) . .
C1 C6 H6 120.0 . .
C5 C6 H6 120.0 . .
O1 C7 C1 119.4(5) . .
O2 C7 O1 119.4(4) . .
O2 C7 C1 121.2(5) . .
O3 C8 Er2 59.9(3) . 1_654
O3 C8 O4 120.1(5) . .
O3 C8 C4 120.6(5) . .
O4 C8 Er2 60.2(3) . 1_654
O4 C8 C4 119.3(5) . .
C4 C8 Er2 178.9(3) . 1_654
O5 C9 O6 126.0(5) . .
O5 C9 C10 119.3(4) . .
O6 C9 C10 114.7(4) . .
C9 C10 H10 116.7 . .
C11 C10 C9 126.6(5) . .
C11 C10 H10 116.7 . .
C10 C11 H11 118.7 . .
C10 C11 C12 122.7(5) . .
C12 C11 H11 118.7 . .
O7 C12 Er1 64.5(3) . 2_556
O7 C12 C11 119.9(4) . .
O8 C12 Er1 54.7(3) . 2_556
O8 C12 O7 119.1(5) . .
O8 C12 C11 121.0(5) . .
C11 C12 Er1 173.5(4) . 2_556
O9 C13 O10 126.5(4) . .
O9 C13 C14 118.2(4) . .
O10 C13 C14 115.3(4) . .
C13 C14 H14 118.1 . .
C15 C14 C13 123.8(5) . .
C15 C14 H14 118.1 . .
C14 C15 H15 118.2 . .
C14 C15 C16 123.7(5) . .
C16 C15 H15 118.2 . .
O11 C16 Er2 49.6(2) . 2_647
O11 C16 C15 117.8(4) . .
O12 C16 Er2 71.4(3) . 2_647
O12 C16 O11 120.6(5) . .
O12 C16 C15 121.5(5) . .
C15 C16 Er2 165.4(3) . 2_647
H17A O17 H17B 107(4) . .
H18A O18 H18B 112(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Er1 O1 2.391(4) .
Er1 O2 2.484(3) .
Er1 O5 2.336(3) .
Er1 O7 2.621(3) 2_546
Er1 O8 2.409(4) 2_546
Er1 O9 2.305(3) .
Er1 O12 2.286(3) 2_657
Er1 O13 2.430(4) .
Er1 O14 2.397(4) .
Er2 O3 2.413(3) 1_456
Er2 O4 2.420(3) 1_456
Er2 O6 2.286(3) .
Er2 O7 2.279(3) 2_546
Er2 O10 2.321(4) .
Er2 O11 2.377(4) 2_657
Er2 O12 2.854(4) 2_657
Er2 O15 2.416(4) .
Er2 O16 2.349(4) .
O1 C7 1.254(6) .
O2 C7 1.250(6) .
O3 C8 1.257(6) .
O4 C8 1.273(6) .
O5 C9 1.255(6) .
O6 C9 1.256(6) .
O7 C12 1.271(6) .
O8 C12 1.244(6) .
O9 C13 1.254(6) .
O10 C13 1.267(6) .
O11 C16 1.270(6) .
O12 C16 1.237(6) .
O13 H13A 0.839(14) .
O13 H13B 0.840(15) .
O14 H14A 0.836(14) .
O14 H14B 0.836(14) .
O15 H15A 0.840(14) .
O15 H15B 0.838(14) .
O16 H16A 0.835(14) .
O16 H16B 0.839(14) .
C1 C2 1.387(8) .
C1 C6 1.371(7) .
C1 C7 1.512(7) .
C2 H2 0.9300 .
C2 C3 1.393(7) .
C3 H3 0.9300 .
C3 C4 1.379(8) .
C4 C5 1.357(8) .
C4 C8 1.509(7) .
C5 H5 0.9300 .
C5 C6 1.400(6) .
C6 H6 0.9300 .
C9 C10 1.484(7) .
C10 H10 0.9300 .
C10 C11 1.303(7) .
C11 H11 0.9300 .
C11 C12 1.479(7) .
C13 C14 1.487(7) .
C14 H14 0.9300 .
C14 C15 1.298(7) .
C15 H15 0.9300 .
C15 C16 1.484(7) .
O17 H17A 0.835(14) .
O17 H17B 0.832(14) .
O18 H18A 0.838(14) .
O18 H18B 0.838(14) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O13 H13B O17 0.840(15) 1.95(3) 2.771(7) 164(9) .
O14 H14A O3 0.836(14) 1.90(3) 2.713(6) 164(10) 1_556
O14 H14B O17 0.836(14) 2.16(4) 2.881(6) 145(7) .
O15 H15A O11 0.840(14) 2.14(6) 2.883(6) 147(9) 1_455
O15 H15B O3 0.838(14) 2.56(7) 3.188(6) 133(8) 2_646
O16 H16A O2 0.835(14) 1.92(2) 2.737(5) 164(5) 1_455
O16 H16B O18 0.839(14) 1.86(2) 2.689(6) 167(7) .
O17 H17A O8 0.835(14) 2.16(4) 2.893(6) 147(7) 1_655
O17 H17B O4 0.832(14) 2.44(5) 3.079(6) 134(6) 2_756
O17 H17B O10 0.832(14) 2.43(4) 3.163(6) 148(6) 2_657
O18 H18A O11 0.838(14) 2.15(3) 2.940(6) 157(8) 1_455
O18 H18B O1 0.838(14) 1.939(17) 2.773(7) 174(8) 2_546
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
Er1 O1 C7 O2 4.3(6) . .
Er1 O1 C7 C1 -175.2(4) . .
Er1 O2 C7 O1 -4.1(5) . .
Er1 O2 C7 C1 175.4(4) . .
Er1 O5 C9 O6 -28.9(8) . .
Er1 O5 C9 C10 149.0(4) . .
Er1 O7 C12 O8 4.0(5) 2_556 .
Er1 O7 C12 C11 -174.6(4) 2_556 .
Er1 O8 C12 O7 -4.4(5) 2_556 .
Er1 O8 C12 C11 174.2(4) 2_556 .
Er1 O9 C13 O10 -10.6(8) . .
Er1 O9 C13 C14 168.1(3) . .
Er2 O3 C8 O4 1.9(6) 1_654 .
Er2 O3 C8 C4 -178.9(4) 1_654 .
Er2 O4 C8 O3 -1.9(6) 1_654 .
Er2 O4 C8 C4 178.9(4) 1_654 .
Er2 O6 C9 O5 4.9(9) . .
Er2 O6 C9 C10 -173.1(4) . .
Er2 O7 C12 Er1 145.0(9) 2_556 2_556
Er2 O7 C12 O8 149.0(7) 2_556 .
Er2 O7 C12 C11 -29.6(11) 2_556 .
Er2 O10 C13 O9 36.7(8) . .
Er2 O10 C13 C14 -142.0(4) . .
Er2 O11 C16 O12 7.3(6) 2_647 .
Er2 O11 C16 C15 -171.2(4) 2_647 .
Er2 O12 C16 O11 -5.9(5) 2_647 .
Er2 O12 C16 C15 172.6(5) 2_647 .
O5 C9 C10 C11 8.2(9) . .
O6 C9 C10 C11 -173.7(6) . .
O9 C13 C14 C15 -4.6(8) . .
O10 C13 C14 C15 174.3(5) . .
C1 C2 C3 C4 -0.3(10) . .
C2 C1 C6 C5 -1.5(9) . .
C2 C1 C7 O1 -8.1(7) . .
C2 C1 C7 O2 172.3(6) . .
C2 C3 C4 C5 -1.6(10) . .
C2 C3 C4 C8 176.3(5) . .
C3 C4 C5 C6 2.0(10) . .
C3 C4 C8 O3 0.0(8) . .
C3 C4 C8 O4 179.2(6) . .
C4 C5 C6 C1 -0.5(10) . .
C5 C4 C8 O3 177.9(6) . .
C5 C4 C8 O4 -2.9(8) . .
C6 C1 C2 C3 1.8(9) . .
C6 C1 C7 O1 172.6(5) . .
C6 C1 C7 O2 -6.9(8) . .
C7 C1 C2 C3 -177.4(6) . .
C7 C1 C6 C5 177.8(6) . .
C8 C4 C5 C6 -175.9(5) . .
C9 C10 C11 C12 -174.7(5) . .
C10 C11 C12 O7 -177.6(5) . .
C10 C11 C12 O8 3.8(8) . .
C13 C14 C15 C16 -173.1(5) . .
C14 C15 C16 Er2 148.3(12) . 2_647
C14 C15 C16 O11 176.0(5) . .
C14 C15 C16 O12 -2.5(9) . .
