#------------------------------------------------------------------------------
#$Date: 2019-11-17 09:09:33 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229025 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/15/7231579.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_7231579
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 Eu2 O16, 2(H2 O)'
_chemical_formula_sum            'C16 H20 Eu2 O18'
_chemical_formula_weight         804.24
_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                 103.2113(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.0081(3)
_cell_length_b                   12.4849(4)
_cell_length_c                   10.4062(3)
_cell_measurement_reflns_used    9965
_cell_measurement_temperature    296
_cell_measurement_theta_max      32.906
_cell_measurement_theta_min      3.157
_cell_volume                     1139.36(6)
_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 0.998
_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  0.0328
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_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            38748
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.586
_diffrn_reflns_theta_min         3.157
_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    5.544
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6282
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0697 before and 0.0498 after correction. The Ratio of minimum to maximum transmission is 0.8420. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.344
_exptl_crystal_description       block
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.489
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.093
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.281(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         6962
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0191
_refine_ls_R_factor_gt           0.0164
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0104P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0282
_refine_ls_wR_factor_ref         0.0286
_reflns_Friedel_coverage         0.920
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                6662
_reflns_number_total             6962
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ce01430b2.cif
_cod_data_source_block           4eu
_cod_depositor_comments
'Adding full bibliography for 7231570--7231583.cif.'
_cod_database_code               7231579
_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   0.665
_shelx_estimated_absorpt_t_min   0.375
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.719(8)
 0.281(8)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. 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
 O13-H13A
 0.84 with sigma of 0.01
 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
 O13-H13B
 0.84 with sigma of 0.01
 H13B-H13A
 1.365 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
4.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
Eu1 Eu -0.38402(2) -0.58944(2) -0.67949(2) 0.01229(4) Uani 1 1 d .
Eu2 Eu -0.07365(2) -0.50574(2) -0.88290(2) 0.01189(4) Uani 1 1 d .
O1 O -0.4395(3) -0.6197(2) -0.4622(3) 0.0349(8) Uani 1 1 d .
O2 O -0.5998(3) -0.5143(3) -0.5895(2) 0.0286(6) Uani 1 1 d .
O3 O -0.8578(3) -0.5705(2) 0.0296(2) 0.0279(7) Uani 1 1 d .
O4 O -1.0376(4) -0.4893(3) -0.1114(3) 0.0461(9) Uani 1 1 d .
O5 O -0.1348(3) -0.6552(2) -0.5793(3) 0.0234(6) Uani 1 1 d .
O6 O 0.0235(3) -0.6278(2) -0.7136(3) 0.0237(6) Uani 1 1 d .
O7 O 0.1842(3) -0.94429(19) -0.2879(2) 0.0194(5) Uani 1 1 d .
O8 O 0.2801(4) -0.9345(2) -0.4612(3) 0.0324(7) Uani 1 1 d .
O9 O -0.4872(3) -0.4742(2) -0.8579(2) 0.0217(6) Uani 1 1 d .
O10 O -0.3253(3) -0.4520(2) -0.9905(3) 0.0244(6) Uani 1 1 d .
O11 O -0.8561(4) -0.1765(3) -1.0042(3) 0.0411(8) Uani 1 1 d .
O12 O -0.7092(3) -0.1590(2) -1.1423(3) 0.0211(6) Uani 1 1 d .
O13 O -0.3910(4) -0.7846(3) -0.6392(4) 0.0457(9) Uani 1 1 d D
H13A H -0.467(4) -0.824(3) -0.656(4) 0.039(14) Uiso 1 1 d D
H13B H -0.354(8) -0.787(7) -0.558(2) 0.16(4) Uiso 1 1 d D
O14 O -0.6256(3) -0.6691(3) -0.8014(3) 0.0292(6) Uani 1 1 d D
H14A H -0.688(5) -0.621(4) -0.835(6) 0.10(3) Uiso 1 1 d D
H14B H -0.671(6) -0.718(3) -0.771(6) 0.08(2) Uiso 1 1 d D
O15 O -0.0748(4) -0.3110(3) -0.9319(4) 0.0404(8) Uani 1 1 d D
H15A H -0.005(5) -0.288(6) -0.966(6) 0.12(3) Uiso 1 1 d D
H15B H -0.159(3) -0.287(5) -0.971(5) 0.08(2) Uiso 1 1 d D
O16 O 0.1489(3) -0.4208(2) -0.7485(3) 0.0273(6) Uani 1 1 d D
H16A H 0.217(3) -0.456(2) -0.702(4) 0.026(12) Uiso 1 1 d D
H16B H 0.169(5) -0.3559(13) -0.745(5) 0.053(16) Uiso 1 1 d D
C1 C -0.6530(4) -0.5605(3) -0.3812(4) 0.0195(8) Uani 1 1 d .
C2 C -0.5977(5) -0.6054(4) -0.2574(4) 0.0293(10) Uani 1 1 d .
H2 H -0.503848 -0.640139 -0.238693 0.035 Uiso 1 1 calc R
C3 C -0.6817(4) -0.5988(4) -0.1617(4) 0.0288(9) Uani 1 1 d .
H3 H -0.644075 -0.628682 -0.078753 0.035 Uiso 1 1 calc R
C4 C -0.8222(4) -0.5475(3) -0.1895(4) 0.0201(8) Uani 1 1 d .
C5 C -0.8791(4) -0.5068(4) -0.3132(4) 0.0251(8) Uani 1 1 d .
H5 H -0.975411 -0.475708 -0.333266 0.030 Uiso 1 1 calc R
C6 C -0.7941(4) -0.5115(4) -0.4091(3) 0.0227(7) Uani 1 1 d .
H6 H -0.832376 -0.481724 -0.491920 0.027 Uiso 1 1 calc R
C7 C -0.5598(4) -0.5642(3) -0.4830(4) 0.0189(8) Uani 1 1 d .
C8 C -0.9110(4) -0.5346(3) -0.0851(4) 0.0200(9) Uani 1 1 d .
C9 C -0.0159(4) -0.6735(3) -0.6195(3) 0.0182(7) Uani 1 1 d .
C10 C 0.0896(4) -0.7601(3) -0.5555(4) 0.0262(8) Uani 1 1 d .
H10 H 0.165553 -0.780692 -0.597750 0.031 Uiso 1 1 calc R
C11 C 0.0853(4) -0.8100(3) -0.4456(4) 0.0218(8) Uani 1 1 d .
H11 H 0.015330 -0.788472 -0.397465 0.026 Uiso 1 1 calc R
C12 C 0.1904(4) -0.9003(3) -0.3964(4) 0.0183(7) Uani 1 1 d .
C13 C -0.4450(4) -0.4301(3) -0.9512(3) 0.0173(7) Uani 1 1 d .
C14 C -0.5388(4) -0.3409(3) -1.0220(4) 0.0225(8) Uani 1 1 d .
H14 H -0.509356 -0.309862 -1.093503 0.027 Uiso 1 1 calc R
C15 C -0.6604(4) -0.3040(3) -0.9887(4) 0.0247(8) Uani 1 1 d .
H15 H -0.695707 -0.339530 -0.923046 0.030 Uiso 1 1 calc R
C16 C -0.7449(4) -0.2085(3) -1.0503(4) 0.0207(8) Uani 1 1 d .
O17 O -0.6665(4) -0.8867(3) -0.7178(4) 0.0447(8) Uani 1 1 d D
H17A H -0.699(7) -0.923(4) -0.663(4) 0.08(2) Uiso 1 1 d D
H17B H -0.693(7) -0.918(4) -0.790(3) 0.07(2) Uiso 1 1 d D
O18 O 0.1947(5) -0.2095(3) -0.7179(4) 0.0587(11) Uani 1 1 d D
H18A H 0.200(7) -0.193(5) -0.794(2) 0.09(3) Uiso 1 1 d D
H18B H 0.256(5) -0.177(4) -0.660(3) 0.047(15) 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'
Eu Eu -0.1578 3.6682 '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 Eu1 O2 51.60(9) . .
O1 Eu1 O7 120.95(10) . 2_554
O1 Eu1 O8 72.81(10) . 2_554
O1 Eu1 O13 70.98(12) . .
O1 Eu1 H13B 57.1(14) . .
O1 Eu1 O14 94.04(11) . .
O2 Eu1 O7 113.55(10) . 2_554
O2 Eu1 H13B 99.4(17) . .
O5 Eu1 O1 85.07(9) . .
O5 Eu1 O2 133.72(8) . .
O5 Eu1 O7 72.01(9) . 2_554
O5 Eu1 O8 79.63(11) . 2_554
O5 Eu1 O13 69.29(11) . .
O5 Eu1 H13B 60.7(13) . .
O5 Eu1 O14 135.72(11) . .
O7 Eu1 H13B 132.7(13) 2_554 .
O8 Eu1 O2 73.11(10) 2_554 .
O8 Eu1 O7 50.27(8) 2_554 2_554
O8 Eu1 H13B 116.3(8) 2_554 .
O9 Eu1 O1 133.70(9) . .
O9 Eu1 O2 82.38(9) . .
O9 Eu1 O5 135.37(9) . .
O9 Eu1 O7 68.73(8) . 2_554
O9 Eu1 O8 90.95(10) . 2_554
O9 Eu1 O12 75.79(9) . 2_443
O9 Eu1 O13 135.34(11) . .
O9 Eu1 H13B 152.2(7) . .
O9 Eu1 O14 72.48(10) . .
O12 Eu1 O1 148.02(9) 2_443 .
O12 Eu1 O2 150.22(8) 2_443 .
O12 Eu1 O5 75.54(9) 2_443 .
O12 Eu1 O7 77.07(8) 2_443 2_554
O12 Eu1 O8 126.54(9) 2_443 2_554
O12 Eu1 O13 78.39(12) 2_443 .
O12 Eu1 H13B 91.0(15) 2_443 .
O12 Eu1 O14 83.02(10) 2_443 .
O13 Eu1 O2 104.57(12) . .
O13 Eu1 O7 138.12(11) . 2_554
O13 Eu1 O8 133.57(12) . 2_554
O13 Eu1 H13B 17.4(8) . .
O14 Eu1 O2 71.12(10) . .
O14 Eu1 O7 139.60(9) . 2_554
O14 Eu1 O8 142.14(11) . 2_554
O14 Eu1 O13 68.69(12) . .
O14 Eu1 H13B 81.8(10) . .
O3 Eu2 O4 52.10(9) 1_654 1_654
O3 Eu2 O12 116.03(9) 1_654 2_443
O3 Eu2 O15 102.23(11) 1_654 .
O4 Eu2 O12 113.27(11) 1_654 2_443
O4 Eu2 O15 73.58(13) 1_654 .
O6 Eu2 O3 82.75(9) . 1_654
O6 Eu2 O4 131.80(10) . 1_654
O6 Eu2 O7 78.12(9) . 2_554
O6 Eu2 O10 133.49(9) . .
O6 Eu2 O11 78.78(11) . 2_443
O6 Eu2 O12 68.46(9) . 2_443
O6 Eu2 O15 140.75(11) . .
O6 Eu2 O16 74.43(10) . .
O7 Eu2 O3 153.01(9) 2_554 1_654
O7 Eu2 O4 150.09(9) 2_554 1_654
O7 Eu2 O10 75.04(9) 2_554 .
O7 Eu2 O11 122.58(9) 2_554 2_443
O7 Eu2 O12 74.11(8) 2_554 2_443
O7 Eu2 O15 81.58(11) 2_554 .
O7 Eu2 O16 81.83(10) 2_554 .
O10 Eu2 O3 131.66(9) . 1_654
O10 Eu2 O4 81.11(9) . 1_654
O10 Eu2 O11 84.62(11) . 2_443
O10 Eu2 O12 68.02(9) . 2_443
O10 Eu2 O15 70.67(10) . .
O10 Eu2 O16 136.34(10) . .
O11 Eu2 O3 71.10(9) 2_443 1_654
O11 Eu2 O4 71.84(12) 2_443 1_654
O11 Eu2 O12 48.53(8) 2_443 2_443
O11 Eu2 O15 140.00(13) 2_443 .
O15 Eu2 O12 136.08(10) . 2_443
O16 Eu2 O3 74.77(10) . 1_654
O16 Eu2 O4 104.23(12) . 1_654
O16 Eu2 O11 138.68(11) . 2_443
O16 Eu2 O12 138.96(9) . 2_443
O16 Eu2 O15 69.66(11) . .
C7 O1 Eu1 96.0(2) . .
C7 O2 Eu1 93.1(2) . .
C8 O3 Eu2 94.1(2) . 1_456
C8 O4 Eu2 93.8(2) . 1_456
C9 O5 Eu1 134.7(2) . .
C9 O6 Eu2 139.5(2) . .
Eu2 O7 Eu1 107.02(9) 2_544 2_544
C12 O7 Eu1 90.7(2) . 2_544
C12 O7 Eu2 157.7(2) . 2_544
C12 O8 Eu1 98.8(2) . 2_544
C13 O9 Eu1 138.1(2) . .
C13 O10 Eu2 134.2(2) . .
C16 O11 Eu2 103.4(2) . 2_453
Eu1 O12 Eu2 101.75(8) 2_453 2_453
C16 O12 Eu1 170.6(3) . 2_453
C16 O12 Eu2 87.6(2) . 2_453
Eu1 O13 H13A 127(3) . .
Eu1 O13 H13B 101(6) . .
H13A O13 H13B 108(3) . .
Eu1 O14 H14A 111(4) . .
Eu1 O14 H14B 123(4) . .
H14A O14 H14B 109(3) . .
Eu2 O15 H15A 117(5) . .
Eu2 O15 H15B 115(4) . .
H15A O15 H15B 111(3) . .
Eu2 O16 H16A 121(3) . .
Eu2 O16 H16B 127(3) . .
H16A O16 H16B 112(3) . .
C2 C1 C7 120.3(3) . .
C6 C1 C2 119.4(3) . .
C6 C1 C7 120.3(3) . .
C1 C2 H2 119.9 . .
C3 C2 C1 120.3(4) . .
C3 C2 H2 119.9 . .
C2 C3 H3 120.0 . .
C2 C3 C4 120.0(4) . .
C4 C3 H3 120.0 . .
C3 C4 C8 120.7(3) . .
C5 C4 C3 119.6(3) . .
C5 C4 C8 119.6(3) . .
C4 C5 H5 119.7 . .
C4 C5 C6 120.6(3) . .
C6 C5 H5 119.7 . .
C1 C6 C5 120.0(3) . .
C1 C6 H6 120.0 . .
C5 C6 H6 120.0 . .
O1 C7 C1 119.7(3) . .
O2 C7 O1 119.2(3) . .
O2 C7 C1 121.2(3) . .
O3 C8 Eu2 59.67(18) . 1_456
O3 C8 C4 119.8(3) . .
O4 C8 Eu2 60.35(19) . 1_456
O4 C8 O3 120.0(3) . .
O4 C8 C4 120.2(3) . .
C4 C8 Eu2 178.4(3) . 1_456
O5 C9 C10 119.2(3) . .
O6 C9 O5 126.4(3) . .
O6 C9 C10 114.4(3) . .
C9 C10 H10 116.9 . .
C11 C10 C9 126.2(4) . .
C11 C10 H10 116.9 . .
C10 C11 H11 119.4 . .
C10 C11 C12 121.2(4) . .
C12 C11 H11 119.4 . .
O7 C12 Eu1 63.65(18) . 2_544
O7 C12 C11 118.8(3) . .
O8 C12 Eu1 56.51(19) . 2_544
O8 C12 O7 120.1(3) . .
O8 C12 C11 121.1(3) . .
C11 C12 Eu1 174.9(3) . 2_544
O9 C13 O10 126.1(3) . .
O9 C13 C14 118.4(3) . .
O10 C13 C14 115.5(3) . .
C13 C14 H14 118.3 . .
C15 C14 C13 123.3(3) . .
C15 C14 H14 118.3 . .
C14 C15 H15 118.3 . .
C14 C15 C16 123.4(3) . .
C16 C15 H15 118.3 . .
O11 C16 Eu2 52.32(18) . 2_453
O11 C16 C15 117.5(3) . .
O12 C16 Eu2 68.1(2) . 2_453
O12 C16 O11 120.1(3) . .
O12 C16 C15 122.4(3) . .
C15 C16 Eu2 167.8(3) . 2_453
H17A O17 H17B 107(3) . .
H18A O18 H18B 114(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Eu1 O1 2.454(3) .
Eu1 O2 2.523(2) .
Eu1 O5 2.394(3) .
Eu1 O7 2.630(3) 2_554
Eu1 O8 2.477(3) 2_554
Eu1 O9 2.365(2) .
Eu1 O12 2.369(2) 2_443
Eu1 O13 2.475(3) .
Eu1 H13B 2.76(7) .
Eu1 O14 2.464(3) .
Eu2 O3 2.465(3) 1_654
Eu2 O4 2.481(3) 1_654
Eu2 O6 2.343(2) .
Eu2 O7 2.356(2) 2_554
Eu2 O10 2.384(3) .
Eu2 O11 2.447(3) 2_443
Eu2 O12 2.791(3) 2_443
Eu2 O15 2.484(3) .
Eu2 O16 2.413(3) .
O1 C7 1.262(4) .
O2 C7 1.251(5) .
O3 C8 1.262(5) .
O4 C8 1.246(5) .
O5 C9 1.256(4) .
O6 C9 1.253(4) .
O7 C12 1.268(4) .
O8 C12 1.241(4) .
O9 C13 1.247(4) .
O10 C13 1.267(4) .
O11 C16 1.269(5) .
O12 C16 1.242(4) .
O13 H13A 0.831(14) .
O13 H13B 0.837(14) .
O14 H14A 0.841(14) .
O14 H14B 0.837(14) .
O15 H15A 0.839(14) .
O15 H15B 0.830(14) .
O16 H16A 0.821(14) .
O16 H16B 0.829(14) .
C1 C2 1.389(5) .
C1 C6 1.381(5) .
C1 C7 1.495(5) .
C2 H2 0.9300 .
C2 C3 1.384(5) .
C3 H3 0.9300 .
C3 C4 1.388(6) .
C4 C5 1.370(5) .
C4 C8 1.498(5) .
C5 H5 0.9300 .
C5 C6 1.390(5) .
C6 H6 0.9300 .
C9 C10 1.492(5) .
C10 H10 0.9300 .
C10 C11 1.311(5) .
C11 H11 0.9300 .
C11 C12 1.485(5) .
C13 C14 1.488(5) .
C14 H14 0.9300 .
C14 C15 1.306(5) .
C15 H15 0.9300 .
C15 C16 1.479(5) .
O17 H17A 0.835(14) .
O17 H17B 0.834(14) .
O18 H18A 0.832(14) .
O18 H18B 0.830(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 H13A O17 0.831(14) 1.928(17) 2.744(5) 167(5) .
O14 H14A O3 0.841(14) 1.93(4) 2.702(4) 151(7) 1_554
O14 H14B O17 0.837(14) 2.18(3) 2.902(5) 145(5) .
O15 H15A O11 0.839(14) 2.03(4) 2.818(5) 156(8) 1_655
O15 H15B O3 0.830(14) 2.78(6) 3.184(4) 112(5) 2_454
O16 H16A O2 0.821(14) 1.932(17) 2.741(4) 169(4) 1_655
O16 H16B O18 0.829(14) 1.855(17) 2.677(5) 171(6) .
O17 H17A O8 0.835(14) 2.15(3) 2.882(5) 146(5) 1_455
O17 H17B O4 0.834(14) 2.56(5) 3.121(5) 125(5) 2_344
O17 H17B O10 0.834(14) 2.36(3) 3.128(5) 152(5) 2_443
O18 H18A O11 0.832(14) 2.14(2) 2.938(5) 162(5) 1_655
O18 H18B O1 0.830(14) 1.970(19) 2.783(5) 166(5) 2_554
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
Eu1 O1 C7 O2 -3.7(4) . .
Eu1 O1 C7 C1 175.4(3) . .
Eu1 O2 C7 O1 3.6(4) . .
Eu1 O2 C7 C1 -175.5(3) . .
Eu1 O5 C9 O6 27.4(6) . .
Eu1 O5 C9 C10 -150.1(3) . .
Eu1 O7 C12 O8 -3.3(4) 2_544 .
Eu1 O7 C12 C11 174.9(3) 2_544 .
Eu1 O8 C12 O7 3.5(4) 2_544 .
Eu1 O8 C12 C11 -174.6(3) 2_544 .
Eu1 O9 C13 O10 13.0(6) . .
Eu1 O9 C13 C14 -164.8(3) . .
Eu2 O3 C8 O4 -2.3(4) 1_456 .
Eu2 O3 C8 C4 178.2(3) 1_456 .
Eu2 O4 C8 O3 2.2(4) 1_456 .
Eu2 O4 C8 C4 -178.2(3) 1_456 .
Eu2 O6 C9 O5 -7.3(6) . .
Eu2 O6 C9 C10 170.3(3) . .
Eu2 O7 C12 Eu1 -143.3(6) 2_544 2_544
Eu2 O7 C12 O8 -146.6(5) 2_544 .
Eu2 O7 C12 C11 31.6(8) 2_544 .
Eu2 O10 C13 O9 -35.1(6) . .
Eu2 O10 C13 C14 142.7(3) . .
Eu2 O11 C16 O12 -7.1(4) 2_453 .
Eu2 O11 C16 C15 171.9(3) 2_453 .
Eu2 O12 C16 O11 6.0(4) 2_453 .
Eu2 O12 C16 C15 -172.9(4) 2_453 .
O5 C9 C10 C11 -11.8(6) . .
O6 C9 C10 C11 170.4(4) . .
O9 C13 C14 C15 2.3(6) . .
O10 C13 C14 C15 -175.7(4) . .
C1 C2 C3 C4 0.3(7) . .
C2 C1 C6 C5 0.5(6) . .
C2 C1 C7 O1 8.8(5) . .
C2 C1 C7 O2 -172.1(4) . .
C2 C3 C4 C5 2.1(7) . .
C2 C3 C4 C8 -176.8(4) . .
C3 C4 C5 C6 -3.3(7) . .
C3 C4 C8 O3 0.1(6) . .
C3 C4 C8 O4 -179.4(4) . .
C4 C5 C6 C1 2.0(7) . .
C5 C4 C8 O3 -178.8(4) . .
C5 C4 C8 O4 1.6(6) . .
C6 C1 C2 C3 -1.6(6) . .
C6 C1 C7 O1 -171.8(4) . .
C6 C1 C7 O2 7.3(5) . .
C7 C1 C2 C3 177.8(4) . .
C7 C1 C6 C5 -178.9(4) . .
C8 C4 C5 C6 175.7(4) . .
C9 C10 C11 C12 175.8(3) . .
C10 C11 C12 O7 178.3(4) . .
C10 C11 C12 O8 -3.5(6) . .
C13 C14 C15 C16 173.7(4) . .
C14 C15 C16 Eu2 -144.0(11) . 2_453
C14 C15 C16 O11 -175.9(4) . .
C14 C15 C16 O12 3.0(6) . .
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.719(8)
2 0.281(8)
