#------------------------------------------------------------------------------
#$Date: 2023-10-06 03:30:40 +0300 (Fri, 06 Oct 2023) $
#$Revision: 286767 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/26/7062647.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_7062647
loop_
_publ_author_name
'Moon, Josh'
'Guo, Zhifang'
'Beaumont, Owen A.'
'Hamilton, Sophie'
'Bousrez, Guillaume'
'Mottram, Eleanor'
'Wang, Jun'
'Somers, Anthony E.'
'Deacon, Glen B.'
'Junk, Peter C.'
_publ_section_title
;
 4-Hydroxybenzoato-rare earth(iii) complexes -- syntheses, a structural
 goldmine from coordination diversity and improved corrosion inhibition
 behaviour
;
_journal_issue                   36
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              16843
_journal_page_last               16854
_journal_paper_doi               10.1039/D3NJ02735J
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C42 H42 Er2 O24, 10(H2 O)'
_chemical_formula_sum            'C42 H62 Er2 O34'
_chemical_formula_weight         1445.43
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2023-04-03
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-06-12 deposited with the CCDC.	2023-08-01 downloaded from the CCDC.
;
_cell_angle_alpha                90.5310(10)
_cell_angle_beta                 101.7250(10)
_cell_angle_gamma                105.3210(10)
_cell_formula_units_Z            1
_cell_length_a                   10.8172(2)
_cell_length_b                   11.3109(2)
_cell_length_c                   11.44570(10)
_cell_measurement_reflns_used    22689
_cell_measurement_temperature    123.01(13)
_cell_measurement_theta_max      31.9920
_cell_measurement_theta_min      3.6490
_cell_volume                     1319.51(4)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.01(13)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.858
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -23.00  43.00   0.50    0.60    --    9.15 -99.00-120.00  132
  2  ω     -6.00  82.00   0.50    0.60    --    9.15  57.00-180.00  176
  3  ω    -66.00  21.00   0.50    0.60    --    9.15 -22.00 -45.00  174
  4  ω    -23.00  43.00   0.50    0.60    --    9.15 -99.00  60.00  132
  5  ω    -66.00 -41.00   0.50    0.60    --    9.15 -19.00  30.00   50
  6  ω    -63.00  24.00   0.50    0.60    --    9.15 -57.00 150.00  174
  7  ω     -3.00  85.00   0.50    0.60    --    9.15  22.00 119.00  176
  8  ω    -21.00  67.00   0.50    0.60    --   -8.84  22.00 119.00  176
  9  ω    -23.00  25.00   0.50    0.60    --   -8.84 -99.00 120.00   96
 10  ω    -23.00  25.00   0.50    0.60    --   -8.84 -99.00   0.00   96
 11  ω    -23.00  25.00   0.50    0.60    --   -8.84 -99.00 -60.00   96
 12  ω    -23.00  25.00   0.50    0.60    --   -8.84 -99.00-150.00   96
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0590269000
_diffrn_orient_matrix_UB_12      0.0351540000
_diffrn_orient_matrix_UB_13      -0.0144476000
_diffrn_orient_matrix_UB_21      -0.0274531000
_diffrn_orient_matrix_UB_22      0.0503085000
_diffrn_orient_matrix_UB_23      -0.0108955000
_diffrn_orient_matrix_UB_31      0.0245907000
_diffrn_orient_matrix_UB_32      0.0219031000
_diffrn_orient_matrix_UB_33      0.0607968000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.858
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            36333
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.858
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.250
_diffrn_reflns_theta_min         3.644
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.261
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73314
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear pinkish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   pinkish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.819
_exptl_crystal_description       block
_exptl_crystal_F_000             722
_exptl_crystal_preparation
'Metathesis of 1:3 Er(NO3)3 + NaL in water at 90C for 2h.'
_exptl_crystal_recrystallization_method 'From the reaction mixture.'
_exptl_crystal_size_max          0.175
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.125
_refine_diff_density_max         0.793
_refine_diff_density_min         -0.959
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         8024
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_gt           0.0242
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0192P)²+0.3824P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0497
_refine_ls_wR_factor_ref         0.0511
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7476
_reflns_number_total             8024
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3nj02735j2.cif
_cod_data_source_block           jo3025_90_a1
_cod_depositor_comments
'Adding full bibliography for 7062632--7062650.cif.'
_cod_database_code               7062647
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Er C H O'
_chemical_oxdiff_usercomment     'Colourless block'
_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   0.686
_shelx_estimated_absorpt_t_min   0.599
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.22
_olex2_refinement_description
;
1.a Free rotating group:
 O16(H16A,H16B), O13(H13A,H13B), O15(H15A,H15B), O17(H17A,H17B), O14(H14A,H14B)
1.b Rotating group:
 O11(H11A,H11B), O10(H10A,H10B), O12(H12A,H12B)
1.c Aromatic/amide H refined with riding coordinates:
 C21(H21), C13(H13), C17(H17), C7(H7A), C20(H20), C10(H10), C3(H3), C4(H4),
 C11(H11), C6(H6), C14(H14), C18(H18)
1.d Idealised tetrahedral OH refined as rotating group:
 O8(H8), O7(H7), O9(H9)
;
_olex2_exptl_crystal_mounting_method 'Thick hydrocarbon oil'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.145
_oxdiff_exptl_absorpt_empirical_full_min 0.710
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.52089(2) 0.39288(2) 0.31645(2) 0.00907(3) Uani 1 1 d . . . . .
O3 O 0.66014(14) 0.51302(13) 0.47646(12) 0.0135(3) Uani 1 1 d . . . . .
O11 O 0.45092(15) 0.57632(13) 0.32066(12) 0.0135(3) Uani 1 1 d . . . . .
H11A H 0.383585 0.570518 0.264352 0.020 Uiso 1 1 d R U . . .
H11B H 0.423127 0.582559 0.384712 0.020 Uiso 1 1 d R U . . .
O2 O 0.71662(14) 0.35126(13) 0.28235(12) 0.0128(3) Uani 1 1 d . . . . .
O4 O 0.65810(14) 0.66731(13) 0.59736(12) 0.0133(3) Uani 1 1 d . . . . .
O5 O 0.44595(15) 0.20807(13) 0.21432(13) 0.0156(3) Uani 1 1 d . . . . .
O10 O 0.56593(15) 0.25783(14) 0.47191(13) 0.0162(3) Uani 1 1 d . . . . .
H10A H 0.620819 0.221697 0.455770 0.024 Uiso 1 1 d R U . . .
H10B H 0.496758 0.199945 0.470839 0.024 Uiso 1 1 d R U . . .
O1 O 0.68040(15) 0.52517(14) 0.22198(13) 0.0155(3) Uani 1 1 d . . . . .
O16 O 0.30242(15) 0.87679(14) 0.81471(13) 0.0157(3) Uani 1 1 d G . . . .
H16A H 0.378656 0.916599 0.807272 0.024 Uiso 1 1 d G U . . .
H16B H 0.277468 0.805088 0.780000 0.024 Uiso 1 1 d G U . . .
O12 O 0.40552(16) 0.41845(14) 0.12317(12) 0.0157(3) Uani 1 1 d . . . . .
H12A H 0.428582 0.379620 0.070711 0.023 Uiso 1 1 d R U . . .
H12B H 0.429365 0.493668 0.107113 0.023 Uiso 1 1 d R U . . .
O8 O 1.23457(14) 0.85779(14) 0.50170(13) 0.0149(3) Uani 1 1 d . . . . .
H8 H 1.257081 0.928972 0.530087 0.022 Uiso 1 1 calc R U . . .
O13 O 0.48887(18) 0.33199(16) 0.94419(14) 0.0224(3) Uani 1 1 d G . . . .
H13A H 0.417836 0.298778 0.894299 0.034 Uiso 1 1 d G U . . .
H13B H 0.533806 0.280485 0.958976 0.034 Uiso 1 1 d G U . . .
O7 O 1.25507(15) 0.60477(15) 0.13409(13) 0.0165(3) Uani 1 1 d . . . . .
H7 H 1.265985 0.670989 0.103505 0.025 Uiso 1 1 calc R U . . .
O6 O 0.44489(15) 0.01140(14) 0.21229(13) 0.0155(3) Uani 1 1 d . . . . .
O15 O 0.33845(18) 0.81698(14) 0.04709(13) 0.0198(3) Uani 1 1 d G . . . .
H15A H 0.325910 0.843488 -0.022380 0.030 Uiso 1 1 d G U . . .
H15B H 0.368739 0.881524 0.093979 0.030 Uiso 1 1 d G U . . .
O9 O -0.16221(15) -0.03644(14) 0.16784(14) 0.0183(3) Uani 1 1 d . . . . .
H9 H -0.189099 0.024766 0.169359 0.027 Uiso 1 1 calc R U . . .
O17 O 0.60282(16) 0.91481(15) 0.40701(13) 0.0188(3) Uani 1 1 d G . . . .
H17A H 0.623332 0.860054 0.369746 0.028 Uiso 1 1 d G U . . .
H17B H 0.550698 0.940691 0.354033 0.028 Uiso 1 1 d G U . . .
C1 C 0.7519(2) 0.45187(18) 0.23246(16) 0.0107(4) Uani 1 1 d . . . . .
O14 O 0.30752(17) 0.22685(15) 0.73496(15) 0.0223(3) Uani 1 1 d G . . . .
H14A H 0.288573 0.294694 0.723200 0.033 Uiso 1 1 d G U . . .
H14B H 0.254774 0.171123 0.761767 0.033 Uiso 1 1 d G U . . .
C8 C 0.7133(2) 0.61766(18) 0.53118(16) 0.0106(4) Uani 1 1 d . . . . .
C5 C 1.1290(2) 0.56528(19) 0.14838(17) 0.0116(4) Uani 1 1 d . . . . .
C2 C 0.8784(2) 0.48442(19) 0.19349(17) 0.0118(4) Uani 1 1 d . . . . .
C15 C 0.3865(2) 0.09535(19) 0.20723(17) 0.0123(4) Uani 1 1 d . . . . .
C9 C 0.84923(19) 0.68453(18) 0.52083(16) 0.0100(4) Uani 1 1 d . . . . .
C19 C -0.0302(2) -0.00147(19) 0.17323(17) 0.0131(4) Uani 1 1 d . . . . .
C21 C 0.1687(2) 0.14233(19) 0.14704(18) 0.0143(4) Uani 1 1 d . . . . .
H21 H 0.211654 0.218354 0.124364 0.017 Uiso 1 1 calc R U . . .
C16 C 0.2406(2) 0.06041(19) 0.19179(17) 0.0123(4) Uani 1 1 d . . . . .
C13 C 1.0333(2) 0.86702(18) 0.55879(17) 0.0118(4) Uani 1 1 d . . . . .
H13 H 1.069559 0.948476 0.588056 0.014 Uiso 1 1 calc R U . . .
C17 C 0.1752(2) -0.05312(19) 0.22611(18) 0.0140(4) Uani 1 1 d . . . . .
H17 H 0.221866 -0.108945 0.254435 0.017 Uiso 1 1 calc R U . . .
C7 C 0.9128(2) 0.59023(19) 0.13204(17) 0.0132(4) Uani 1 1 d . . . . .
H7A H 0.851565 0.633840 0.106346 0.016 Uiso 1 1 calc R U . . .
C12 C 1.1073(2) 0.80461(19) 0.50869(17) 0.0114(4) Uani 1 1 d . . . . .
C20 C 0.0339(2) 0.1113(2) 0.13615(18) 0.0148(4) Uani 1 1 d . . . . .
H20 H -0.013695 0.165309 0.104312 0.018 Uiso 1 1 calc R U . . .
C10 C 0.9247(2) 0.62397(19) 0.46997(16) 0.0112(4) Uani 1 1 d . . . . .
H10 H 0.888471 0.542689 0.440110 0.013 Uiso 1 1 calc R U . . .
C3 C 0.9694(2) 0.41702(18) 0.22739(17) 0.0120(4) Uani 1 1 d . . . . .
H3 H 0.945918 0.344835 0.265630 0.014 Uiso 1 1 calc R U . . .
C4 C 1.0941(2) 0.45649(19) 0.20471(17) 0.0124(4) Uani 1 1 d . . . . .
H4 H 1.154078 0.410824 0.226844 0.015 Uiso 1 1 calc R U . . .
C11 C 1.0529(2) 0.68310(19) 0.46327(17) 0.0127(4) Uani 1 1 d . . . . .
H11 H 1.101864 0.641968 0.428787 0.015 Uiso 1 1 calc R U . . .
C6 C 1.0376(2) 0.63063(19) 0.10911(17) 0.0124(4) Uani 1 1 d . . . . .
H6 H 1.060067 0.700848 0.067823 0.015 Uiso 1 1 calc R U . . .
C14 C 0.9049(2) 0.80684(19) 0.56476(17) 0.0121(4) Uani 1 1 d . . . . .
H14 H 0.855698 0.848426 0.598335 0.015 Uiso 1 1 calc R U . . .
C18 C 0.0403(2) -0.08319(19) 0.21812(18) 0.0151(4) Uani 1 1 d . . . . .
H18 H -0.002646 -0.158143 0.242921 0.018 Uiso 1 1 calc R U . . .
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
_geom_angle_publ_flag
O3 Er1 O11 74.68(5) . . ?
O3 Er1 O2 83.63(5) . . ?
O3 Er1 O4 97.12(5) . 2_666 ?
O3 Er1 O10 72.84(5) . . ?
O3 Er1 O1 78.33(5) . . ?
O3 Er1 O12 138.27(5) . . ?
O11 Er1 O10 131.01(5) . . ?
O11 Er1 O1 80.65(5) . . ?
O2 Er1 O11 133.35(5) . . ?
O2 Er1 O10 77.53(5) . . ?
O2 Er1 O1 54.44(5) . . ?
O4 Er1 O11 77.63(5) 2_666 . ?
O4 Er1 O2 146.88(5) 2_666 . ?
O4 Er1 O10 71.21(5) 2_666 . ?
O4 Er1 O1 158.23(5) 2_666 . ?
O4 Er1 O12 97.14(5) 2_666 . ?
O5 Er1 O3 148.16(5) . . ?
O5 Er1 O11 136.43(5) . . ?
O5 Er1 O2 76.91(5) . . ?
O5 Er1 O4 86.24(5) . 2_666 ?
O5 Er1 O10 78.46(5) . . ?
O5 Er1 O1 108.95(5) . . ?
O5 Er1 O12 71.81(5) . . ?
O1 Er1 O10 126.02(5) . . ?
O12 Er1 O11 70.48(5) . . ?
O12 Er1 O2 104.18(5) . . ?
O12 Er1 O10 148.78(5) . . ?
O12 Er1 O1 74.07(5) . . ?
C8 O3 Er1 150.17(13) . . ?
Er1 O11 H11A 109.7 . . ?
Er1 O11 H11B 109.7 . . ?
H11A O11 H11B 104.2 . . ?
C1 O2 Er1 93.43(12) . . ?
C8 O4 Er1 136.81(13) . 2_666 ?
C15 O5 Er1 150.56(13) . . ?
Er1 O10 H10A 109.5 . . ?
Er1 O10 H10B 109.3 . . ?
H10A O10 H10B 104.4 . . ?
C1 O1 Er1 92.89(12) . . ?
H16A O16 H16B 113.0 . . ?
Er1 O12 H12A 109.6 . . ?
Er1 O12 H12B 109.6 . . ?
H12A O12 H12B 104.3 . . ?
C12 O8 H8 109.5 . . ?
H13A O13 H13B 109.5 . . ?
C5 O7 H7 109.5 . . ?
H15A O15 H15B 104.5 . . ?
C19 O9 H9 109.5 . . ?
H17A O17 H17B 104.5 . . ?
O2 C1 C2 119.99(18) . . ?
O1 C1 O2 119.24(18) . . ?
O1 C1 C2 120.69(18) . . ?
H14A O14 H14B 117.8 . . ?
O3 C8 C9 118.92(17) . . ?
O4 C8 O3 123.05(19) . . ?
O4 C8 C9 118.00(18) . . ?
O7 C5 C4 117.54(18) . . ?
O7 C5 C6 121.82(18) . . ?
C6 C5 C4 120.64(19) . . ?
C7 C2 C1 119.93(19) . . ?
C3 C2 C1 120.54(18) . . ?
C3 C2 C7 119.24(19) . . ?
O5 C15 O6 122.9(2) . . ?
O5 C15 C16 117.96(18) . . ?
O6 C15 C16 119.12(18) . . ?
C10 C9 C8 120.21(18) . . ?
C14 C9 C8 121.04(18) . . ?
C14 C9 C10 118.72(19) . . ?
O9 C19 C20 122.66(19) . . ?
O9 C19 C18 117.13(19) . . ?
C18 C19 C20 120.2(2) . . ?
C16 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C20 C21 C16 120.6(2) . . ?
C21 C16 C15 120.65(19) . . ?
C17 C16 C15 120.12(18) . . ?
C17 C16 C21 119.2(2) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C14 C13 C12 119.70(19) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.28(19) . . ?
C18 C17 H17 119.9 . . ?
C2 C7 H7A 119.8 . . ?
C6 C7 C2 120.46(19) . . ?
C6 C7 H7A 119.8 . . ?
O8 C12 C13 122.64(19) . . ?
O8 C12 C11 116.99(18) . . ?
C11 C12 C13 120.37(19) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 C19 119.66(19) . . ?
C21 C20 H20 120.2 . . ?
C9 C10 H10 119.4 . . ?
C11 C10 C9 121.15(19) . . ?
C11 C10 H10 119.4 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.68(19) . . ?
C4 C3 H3 119.7 . . ?
C5 C4 H4 120.3 . . ?
C3 C4 C5 119.37(19) . . ?
C3 C4 H4 120.3 . . ?
C12 C11 H11 120.3 . . ?
C10 C11 C12 119.37(18) . . ?
C10 C11 H11 120.3 . . ?
C5 C6 H6 120.3 . . ?
C7 C6 C5 119.47(19) . . ?
C7 C6 H6 120.3 . . ?
C9 C14 H14 119.7 . . ?
C13 C14 C9 120.68(18) . . ?
C13 C14 H14 119.7 . . ?
C19 C18 C17 120.0(2) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
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 O3 2.2848(14) . ?
Er1 O11 2.3923(14) . ?
Er1 O2 2.3908(14) . ?
Er1 O4 2.2973(14) 2_666 ?
Er1 O5 2.2511(14) . ?
Er1 O10 2.4142(14) . ?
Er1 O1 2.4103(15) . ?
Er1 O12 2.3697(14) . ?
O3 C8 1.266(2) . ?
O11 H11A 0.8563 . ?
O11 H11B 0.8559 . ?
O2 C1 1.280(2) . ?
O4 C8 1.264(2) . ?
O5 C15 1.261(3) . ?
O10 H10A 0.8515 . ?
O10 H10B 0.8520 . ?
O1 C1 1.266(3) . ?
O16 H16A 0.8504 . ?
O16 H16B 0.8504 . ?
O12 H12A 0.8541 . ?
O12 H12B 0.8546 . ?
O8 H8 0.8200 . ?
O8 C12 1.368(2) . ?
O13 H13A 0.8501 . ?
O13 H13B 0.8499 . ?
O7 H7 0.8200 . ?
O7 C5 1.363(2) . ?
O6 C15 1.268(3) . ?
O15 H15A 0.8501 . ?
O15 H15B 0.8504 . ?
O9 H9 0.8200 . ?
O9 C19 1.366(3) . ?
O17 H17A 0.8491 . ?
O17 H17B 0.8502 . ?
C1 C2 1.480(3) . ?
O14 H14A 0.8502 . ?
O14 H14B 0.8377 . ?
C8 C9 1.494(3) . ?
C5 C4 1.393(3) . ?
C5 C6 1.392(3) . ?
C2 C7 1.397(3) . ?
C2 C3 1.396(3) . ?
C15 C16 1.494(3) . ?
C9 C10 1.399(3) . ?
C9 C14 1.398(3) . ?
C19 C20 1.396(3) . ?
C19 C18 1.386(3) . ?
C21 H21 0.9300 . ?
C21 C16 1.398(3) . ?
C21 C20 1.385(3) . ?
C16 C17 1.395(3) . ?
C13 H13 0.9300 . ?
C13 C12 1.395(3) . ?
C13 C14 1.391(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.391(3) . ?
C7 H7A 0.9300 . ?
C7 C6 1.385(3) . ?
C12 C11 1.393(3) . ?
C20 H20 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.389(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.383(3) . ?
C4 H4 0.9300 . ?
C11 H11 0.9300 . ?
C6 H6 0.9300 . ?
C14 H14 0.9300 . ?
C18 H18 0.9300 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Er1 O3 C8 O4 82.7(3) . . . . ?
Er1 O3 C8 C9 -99.4(3) . . . . ?
Er1 O2 C1 O1 0.28(18) . . . . ?
Er1 O2 C1 C2 177.08(15) . . . . ?
Er1 O4 C8 O3 13.2(3) 2_666 . . . ?
Er1 O4 C8 C9 -164.75(13) 2_666 . . . ?
Er1 O5 C15 O6 -107.3(3) . . . . ?
Er1 O5 C15 C16 72.9(3) . . . . ?
Er1 O1 C1 O2 -0.28(18) . . . . ?
Er1 O1 C1 C2 -177.06(15) . . . . ?
O3 C8 C9 C10 -11.4(3) . . . . ?
O3 C8 C9 C14 170.65(18) . . . . ?
O2 C1 C2 C7 175.81(18) . . . . ?
O2 C1 C2 C3 -10.4(3) . . . . ?
O4 C8 C9 C10 166.68(18) . . . . ?
O4 C8 C9 C14 -11.3(3) . . . . ?
O5 C15 C16 C21 21.1(3) . . . . ?
O5 C15 C16 C17 -156.63(18) . . . . ?
O1 C1 C2 C7 -7.4(3) . . . . ?
O1 C1 C2 C3 166.40(18) . . . . ?
O8 C12 C11 C10 178.90(17) . . . . ?
O7 C5 C4 C3 176.17(18) . . . . ?
O7 C5 C6 C7 -176.27(18) . . . . ?
O6 C15 C16 C21 -158.75(18) . . . . ?
O6 C15 C16 C17 23.6(3) . . . . ?
O9 C19 C20 C21 178.29(19) . . . . ?
O9 C19 C18 C17 -179.94(18) . . . . ?
C1 C2 C7 C6 171.37(18) . . . . ?
C1 C2 C3 C4 -171.45(18) . . . . ?
C8 C9 C10 C11 -177.72(17) . . . . ?
C8 C9 C14 C13 177.58(17) . . . . ?
C2 C7 C6 C5 -0.3(3) . . . . ?
C2 C3 C4 C5 0.6(3) . . . . ?
C15 C16 C17 C18 176.39(18) . . . . ?
C9 C10 C11 C12 0.4(3) . . . . ?
C21 C16 C17 C18 -1.3(3) . . . . ?
C16 C21 C20 C19 1.7(3) . . . . ?
C16 C17 C18 C19 1.6(3) . . . . ?
C13 C12 C11 C10 -1.0(3) . . . . ?
C7 C2 C3 C4 2.4(3) . . . . ?
C12 C13 C14 C9 -0.2(3) . . . . ?
C20 C19 C18 C17 -0.2(3) . . . . ?
C20 C21 C16 C15 -178.03(18) . . . . ?
C20 C21 C16 C17 -0.3(3) . . . . ?
C10 C9 C14 C13 -0.4(3) . . . . ?
C3 C2 C7 C6 -2.5(3) . . . . ?
C4 C5 C6 C7 3.4(3) . . . . ?
C6 C5 C4 C3 -3.5(3) . . . . ?
C14 C9 C10 C11 0.3(3) . . . . ?
C14 C13 C12 O8 -179.01(18) . . . . ?
C14 C13 C12 C11 0.9(3) . . . . ?
C18 C19 C20 C21 -1.5(3) . . . . ?
