#------------------------------------------------------------------------------
#$Date: 2019-11-23 04:00:41 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232067 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/69/4346929.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_4346929
loop_
_publ_author_name
'Zhou, Yuan-Yuan'
'Geng, Bing'
'Zhang, Zhen-Wei'
'Guan, Qun'
'Lu, Jun-Ling'
'Bo, Qi-Bing'
_publ_section_title
;
 New Family of Octagonal-Prismatic Lanthanide Coordination Cages Assembled
 from Unique Ln17 Clusters and Simple Cliplike Dicarboxylate Ligands.
;
_journal_issue                   5
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2037
_journal_page_last               2047
_journal_paper_doi               10.1021/acs.inorgchem.5b02367
_journal_volume                  55
_journal_year                    2016
_chemical_absolute_configuration unk
_chemical_formula_sum            'C112 H205 Er17 O112'
_chemical_formula_weight         6187.18
_space_group_IT_number           90
_space_group_name_Hall           'P 4ab 2ab'
_space_group_name_H-M_alt        'P 4 21 2'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 4 21 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   25.1663(8)
_cell_length_b                   25.1663(8)
_cell_length_c                   15.8693(9)
_cell_measurement_reflns_used    7972
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.7570
_cell_measurement_theta_min      3.4380
_cell_volume                     10050.7(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_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  0.1161
_diffrn_reflns_av_sigmaI/netI    0.0862
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            38927
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    7.103
_exptl_absorpt_correction_T_max  0.5369
_exptl_absorpt_correction_T_min  0.4828
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    2.044
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             5858
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_platon_squeeze_details
;
;
_refine_diff_density_max         5.600
_refine_diff_density_min         -1.973
_refine_diff_density_rms         0.330
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.51(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     596
_refine_ls_number_reflns         8884
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.0684
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0842P)²+206.1317P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1638
_refine_ls_wR_factor_ref         0.1792
_reflns_number_gt                7533
_reflns_number_total             8884
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b02367_si_002.cif
_cod_data_source_block           UJN-Er
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Tetragonal' was changed to
'tetragonal' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        10050.7(8)
_cod_original_sg_symbol_H-M      P4212
_cod_database_code               4346929
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y+1/2, x+1/2, z'
'x+1/2, -y+1/2, -z'
'-x, -y, z'
'-y, -x, -z'
'y, x, -z'
'y+1/2, -x+1/2, z'
'-x+1/2, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 1.0000 0.5000 0.67421(4) 0.02140(16) Uani 1 4 d S . .
Er2 Er 0.899136(13) 0.518605(13) 0.50282(2) 0.02340(8) Uani 1 1 d . . .
Er3 Er 0.915314(14) 0.442792(14) 0.84684(2) 0.02558(9) Uani 1 1 d . . .
Er4 Er 0.835321(14) 0.391471(14) 0.42132(2) 0.02705(9) Uani 1 1 d . . .
Er5 Er 0.958702(16) 0.307992(15) 0.92869(2) 0.03226(10) Uani 1 1 d . . .
O1 O 0.9066(2) 0.3477(2) 0.8256(3) 0.0354(16) Uani 1 1 d . . .
O2 O 0.8759(2) 0.3882(2) 0.7148(3) 0.0329(16) Uani 1 1 d . . .
O3 O 0.8959(2) 0.3544(2) 0.5265(3) 0.0340(12) Uani 1 1 d U . .
O4 O 0.8100(2) 0.3358(2) 0.5355(3) 0.0358(17) Uani 1 1 d . . .
O5 O 1.0288(2) 0.3238(2) 0.8234(3) 0.0368(17) Uani 1 1 d . . .
O6 O 0.9835(3) 0.2517(3) 0.8164(4) 0.0428(19) Uani 1 1 d . . .
O7 O 1.0294(3) 0.2554(3) 0.9802(4) 0.045(2) Uani 1 1 d . . .
O8 O 0.9940(3) 0.3141(3) 1.0664(4) 0.047(2) Uani 1 1 d . . .
O9 O 0.8654(2) 0.4148(2) 0.9660(4) 0.0396(18) Uani 1 1 d . . .
O10 O 0.8869(3) 0.3320(3) 1.0093(4) 0.0442(19) Uani 1 1 d . . .
O11 O 0.8335(2) 0.5079(2) 0.6322(3) 0.0301(15) Uani 1 1 d . . .
O12 O 0.8267(2) 0.4562(2) 0.5218(3) 0.0334(16) Uani 1 1 d . . .
O13 O 0.8641(3) 0.3626(2) 0.2881(4) 0.0414(18) Uani 1 1 d . . .
O14 O 0.8467(2) 0.3006(2) 0.3793(4) 0.0398(18) Uani 1 1 d . . .
O15 O 0.9653(2) 0.3417(2) 0.3882(4) 0.0394(18) Uani 1 1 d . . .
O16 O 1.0417(2) 0.3030(2) 0.3386(4) 0.0375(17) Uani 1 1 d . . .
O17 O 0.9798(2) 0.3981(2) 0.9287(4) 0.0344(16) Uani 1 1 d . . .
H17 H 0.9822 0.4108 0.9781 0.041 Uiso 1 1 d R . .
O18 O 0.9861(2) 0.4218(2) 0.7558(3) 0.0309(15) Uani 1 1 d . . .
H18 H 0.9808 0.3941 0.7263 0.037 Uiso 1 1 d R . .
O19 O 1.0000 0.5000 0.8685(7) 0.033(3) Uani 1 4 d S . .
O20 O 0.95449(19) 0.56447(19) 0.5937(3) 0.0232(13) Uani 1 1 d . . .
H20 H 0.9385 0.5875 0.6234 0.028 Uiso 1 1 d R . .
O21 O 1.0000 0.5000 0.4788(6) 0.023(3) Uani 1 4 d S . .
H21 H 1.0000 0.5000 0.4255 0.027 Uiso 1 4 d SR . .
O22 O 0.9146(2) 0.4417(2) 0.4228(3) 0.0320(15) Uani 1 1 d . . .
H22 H 0.9252 0.4490 0.3734 0.038 Uiso 1 1 d R . .
O23 O 0.7455(3) 0.3717(3) 0.4047(4) 0.054(2) Uani 1 1 d . . .
H23A H 0.7325 0.3862 0.3610 0.081 Uiso 1 1 d R . .
H23B H 0.7394 0.3386 0.4005 0.081 Uiso 1 1 d R . .
O24 O 0.9073(3) 0.2329(3) 0.9481(5) 0.067(3) Uani 1 1 d . . .
H24B H 0.8930 0.2295 0.9961 0.080 Uiso 1 1 d R . .
H24C H 0.9241 0.2052 0.9348 0.080 Uiso 1 1 d R . .
O25 O 0.6869(4) 0.4344(4) 0.3067(7) 0.108(4) Uani 1 1 d . . .
H25D H 0.6711 0.4300 0.2603 0.130 Uiso 1 1 d R . .
H25B H 0.7100 0.4585 0.3016 0.130 Uiso 1 1 d R . .
O26 O 0.7159(3) 0.2841(3) 0.5000 0.049(3) Uani 1 2 d S . .
H26 H 0.7484 0.2842 0.5099 0.059 Uiso 1 1 d R . .
O27 O 0.1166(12) 0.0769(13) 0.838(2) 0.163(14) Uani 0.50 1 d P . .
H27A H 0.12(2) 0.11(2) 0.86(3) 0.244 Uiso 0.50 1 d P . .
H27B H 0.084(19) 0.07(2) 0.83(3) 0.244 Uiso 0.50 1 d P . .
O28 O 0.9239(5) 0.4450(5) 0.2456(8) 0.047(4) Uani 0.50 1 d P A 3
H28B H 0.8987 0.4542 0.2131 0.071 Uiso 0.50 1 d PR A 3
H28A H 0.9395 0.4179 0.2253 0.071 Uiso 0.50 1 d PR A 3
O29 O 0.9546(5) 0.3926(5) 0.1802(8) 0.047(4) Uani 0.50 1 d P B 1
H29A H 0.9650 0.3665 0.1505 0.071 Uiso 0.50 1 d PR B 1
H29B H 0.9349 0.4127 0.1507 0.071 Uiso 0.50 1 d PR B 1
O30 O 0.9976(6) 0.4119(6) 0.1107(8) 0.057(4) Uani 0.50 1 d P C 2
H30C H 1.0051 0.3796 0.1034 0.068 Uiso 0.50 1 d PR C 2
H30D H 1.0257 0.4299 0.1071 0.068 Uiso 0.50 1 d PR C 2
O31 O 0.8301(8) 0.2304(9) 0.0612(13) 0.101(8) Uani 0.50 1 d P . .
H31C H 0.8263 0.2639 0.0593 0.122 Uiso 0.50 1 d PR . .
H31D H 0.8043 0.2154 0.0330 0.122 Uiso 0.50 1 d PR . .
O32 O 0.9451(7) 0.1380(6) 0.8398(10) 0.068(5) Uani 0.50 1 d P . .
H32C H 0.9469 0.1690 0.8185 0.082 Uiso 0.50 1 d PR . .
H32D H 0.9755 0.1306 0.8586 0.082 Uiso 0.50 1 d PR . .
O33 O 0.0392(12) 0.1433(13) 0.8913(19) 0.161(14) Uani 0.50 1 d P . .
H33C H 0.0222 0.1605 0.8545 0.193 Uiso 0.50 1 d PR . .
H33D H 0.0436 0.1635 0.9333 0.193 Uiso 0.50 1 d PR . .
O34 O 0.1445(12) 0.0359(12) 0.993(2) 0.167(14) Uani 0.50 1 d P . .
H34C H 0.1772 0.0378 1.0046 0.200 Uiso 0.50 1 d PR . .
H34D H 0.1389 0.0530 0.9482 0.200 Uiso 0.50 1 d PR . .
C1 C 0.8881(3) 0.3455(3) 0.7499(5) 0.032(2) Uani 1 1 d . . .
C2 C 0.8849(3) 0.2925(3) 0.7123(5) 0.031(2) Uani 1 1 d . . .
H2 H 0.9132 0.2686 0.7316 0.037 Uiso 1 1 calc R . .
C3 C 0.8312(4) 0.2075(4) 0.7084(6) 0.047(3) Uani 1 1 d . . .
H3B H 0.8656 0.1918 0.7006 0.070 Uiso 1 1 calc R . .
H3A H 0.8063 0.1916 0.6701 0.070 Uiso 1 1 calc R . .
H3C H 0.8196 0.2019 0.7653 0.070 Uiso 1 1 calc R . .
C4 C 0.8692(3) 0.2833(3) 0.6216(5) 0.033(2) Uani 1 1 d . . .
H4 H 0.8895 0.2543 0.5959 0.039 Uiso 1 1 calc R . .
C5 C 0.8344(3) 0.2642(3) 0.6919(5) 0.034(2) Uani 1 1 d . . .
C6 C 0.7809(4) 0.2953(4) 0.7131(6) 0.044(3) Uani 1 1 d . . .
H6C H 0.7512 0.2763 0.6901 0.066 Uiso 1 1 calc R . .
H6B H 0.7824 0.3302 0.6890 0.066 Uiso 1 1 calc R . .
H6A H 0.7770 0.2980 0.7731 0.066 Uiso 1 1 calc R . .
C7 C 0.8587(3) 0.3279(3) 0.5599(5) 0.0318(16) Uani 1 1 d U . .
C8 C 0.9917(4) 0.3100(3) 0.3387(5) 0.037(2) Uani 1 1 d . . .
C9 C 0.9288(4) 0.2153(4) 0.3869(7) 0.056(3) Uani 1 1 d . . .
H9A H 0.9572 0.2325 0.4166 0.083 Uiso 1 1 calc R . .
H9C H 0.9329 0.1775 0.3910 0.083 Uiso 1 1 calc R . .
H9B H 0.8954 0.2256 0.4113 0.083 Uiso 1 1 calc R . .
C10 C 0.9357(4) 0.1818(4) 0.2378(7) 0.062(3) Uani 1 1 d . . .
H10B H 0.9568 0.1556 0.2663 0.093 Uiso 1 1 calc R . .
H10C H 0.9525 0.1914 0.1857 0.093 Uiso 1 1 calc R . .
H10A H 0.9011 0.1674 0.2265 0.093 Uiso 1 1 calc R . .
C11 C 0.9301(4) 0.2319(4) 0.2945(6) 0.044(3) Uani 1 1 d . . .
C12 C 0.9626(4) 0.2793(3) 0.2708(6) 0.038(2) Uani 1 1 d . . .
H12 H 0.9815 0.2762 0.2171 0.046 Uiso 1 1 calc R . .
C13 C 0.9027(4) 0.2796(4) 0.2638(6) 0.040(3) Uani 1 1 d . . .
H13 H 0.8903 0.2759 0.2055 0.049 Uiso 1 1 calc R . .
C14 C 0.8703(4) 0.3154(4) 0.3127(6) 0.037(2) Uani 1 1 d . . .
C15 C 1.0203(4) 0.2770(3) 0.7937(5) 0.034(2) Uani 1 1 d . . .
C16 C 1.0607(4) 0.2547(3) 0.7315(5) 0.035(2) Uani 1 1 d . . .
H16 H 1.0953 0.2476 0.7576 0.042 Uiso 1 1 calc R . .
C17 C 0.9899(4) 0.1996(4) 0.6421(6) 0.048(3) Uani 1 1 d . . .
H17B H 0.9880 0.1871 0.5851 0.072 Uiso 1 1 calc R . .
H17C H 0.9665 0.2295 0.6490 0.072 Uiso 1 1 calc R . .
H17A H 0.9794 0.1717 0.6798 0.072 Uiso 1 1 calc R . .
C18 C 1.0481(4) 0.2170(4) 0.6625(6) 0.041(3) Uani 1 1 d . . .
C19 C 1.0886(4) 0.1729(3) 0.6453(7) 0.050(3) Uani 1 1 d . . .
H19A H 1.1238 0.1862 0.6553 0.076 Uiso 1 1 calc R . .
H19C H 1.0857 0.1616 0.5878 0.076 Uiso 1 1 calc R . .
H19B H 1.0819 0.1434 0.6821 0.076 Uiso 1 1 calc R . .
C20 C 1.0780(4) 0.2857(4) 1.1038(5) 0.046(3) Uani 1 1 d . . .
H20A H 1.0699 0.2802 1.1636 0.056 Uiso 1 1 calc R . .
C21 C 1.0307(4) 0.2830(4) 1.0469(5) 0.039(3) Uani 1 1 d . . .
C22 C 0.7423(5) 0.3302(5) 1.1469(7) 0.072(4) Uani 1 1 d . . .
H22A H 0.7600 0.3380 1.1990 0.109 Uiso 1 1 calc R . .
H22B H 0.7471 0.2933 1.1333 0.109 Uiso 1 1 calc R . .
H22C H 0.7050 0.3377 1.1525 0.109 Uiso 1 1 calc R . .
C23 C 0.7659(3) 0.3648(4) 1.0760(6) 0.041(2) Uani 1 1 d . . .
C24 C 0.7461(4) 0.3534(4) 0.9873(6) 0.052(3) Uani 1 1 d . . .
H24A H 0.7414 0.3158 0.9803 0.078 Uiso 1 1 calc R . .
H24D H 0.7716 0.3661 0.9471 0.078 Uiso 1 1 calc R . .
H24E H 0.7127 0.3711 0.9785 0.078 Uiso 1 1 calc R . .
C25 C 0.8256(4) 0.3770(4) 1.0870(6) 0.044(3) Uani 1 1 d . . .
H25 H 0.8412 0.3618 1.1382 0.053 Uiso 1 1 calc R . .
C26 C 0.8610(4) 0.3767(4) 1.0150(5) 0.038(3) Uani 1 1 d . . .
C27 C 0.7711(3) 0.4346(3) 0.6411(5) 0.031(2) Uani 1 1 d . . .
H27 H 0.7726 0.3977 0.6215 0.038 Uiso 1 1 calc R . .
C28 C 0.8118(3) 0.4693(3) 0.6003(5) 0.029(2) 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'
H H 0.0000 0.0000 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O20 Er1 O20 114.5(2) 2_645 7_565
O20 Er1 O20 72.97(11) 2_645 .
O20 Er1 O20 72.97(11) 7_565 .
O20 Er1 O20 72.97(11) 2_645 4_765
O20 Er1 O20 72.97(11) 7_565 4_765
O20 Er1 O20 114.5(2) . 4_765
O20 Er1 O18 142.76(18) 2_645 4_765
O20 Er1 O18 78.01(17) 7_565 4_765
O20 Er1 O18 78.34(17) . 4_765
O20 Er1 O18 142.23(18) 4_765 4_765
O20 Er1 O18 142.23(18) 2_645 2_645
O20 Er1 O18 78.34(17) 7_565 2_645
O20 Er1 O18 142.76(18) . 2_645
O20 Er1 O18 78.01(17) 4_765 2_645
O18 Er1 O18 72.81(12) 4_765 2_645
O20 Er1 O18 78.34(17) 2_645 7_565
O20 Er1 O18 142.23(18) 7_565 7_565
O20 Er1 O18 78.01(17) . 7_565
O20 Er1 O18 142.76(18) 4_765 7_565
O18 Er1 O18 72.81(12) 4_765 7_565
O18 Er1 O18 114.1(3) 2_645 7_565
O20 Er1 O18 78.01(17) 2_645 .
O20 Er1 O18 142.76(18) 7_565 .
O20 Er1 O18 142.23(18) . .
O20 Er1 O18 78.34(17) 4_765 .
O18 Er1 O18 114.1(3) 4_765 .
O18 Er1 O18 72.81(12) 2_645 .
O18 Er1 O18 72.81(12) 7_565 .
O20 Er1 Er2 37.15(12) 2_645 .
O20 Er1 Er2 90.69(12) 7_565 .
O20 Er1 Er2 36.23(12) . .
O20 Er1 Er2 91.24(12) 4_765 .
O18 Er1 Er2 113.00(13) 4_765 .
O18 Er1 Er2 166.43(13) 2_645 .
O18 Er1 Er2 79.43(13) 7_565 .
O18 Er1 Er2 113.44(13) . .
O20 Er1 Er2 36.23(12) 2_645 2_645
O20 Er1 Er2 91.24(12) 7_565 2_645
O20 Er1 Er2 90.69(12) . 2_645
O20 Er1 Er2 37.15(12) 4_765 2_645
O18 Er1 Er2 166.43(13) 4_765 2_645
O18 Er1 Er2 113.44(13) 2_645 2_645
O18 Er1 Er2 113.00(13) 7_565 2_645
O18 Er1 Er2 79.43(13) . 2_645
Er2 Er1 Er2 58.256(10) . 2_645
O20 Er1 Er2 91.24(12) 2_645 7_565
O20 Er1 Er2 36.23(12) 7_565 7_565
O20 Er1 Er2 37.15(12) . 7_565
O20 Er1 Er2 90.69(12) 4_765 7_565
O18 Er1 Er2 79.43(13) 4_765 7_565
O18 Er1 Er2 113.00(13) 2_645 7_565
O18 Er1 Er2 113.44(13) 7_565 7_565
O18 Er1 Er2 166.43(13) . 7_565
Er2 Er1 Er2 58.256(10) . 7_565
Er2 Er1 Er2 87.005(18) 2_645 7_565
O20 Er1 Er2 90.69(12) 2_645 4_765
O20 Er1 Er2 37.15(12) 7_565 4_765
O20 Er1 Er2 91.24(12) . 4_765
O20 Er1 Er2 36.23(12) 4_765 4_765
O18 Er1 Er2 113.44(13) 4_765 4_765
O18 Er1 Er2 79.43(13) 2_645 4_765
O18 Er1 Er2 166.43(13) 7_565 4_765
O18 Er1 Er2 113.00(13) . 4_765
Er2 Er1 Er2 87.005(18) . 4_765
Er2 Er1 Er2 58.256(10) 2_645 4_765
Er2 Er1 Er2 58.256(10) 7_565 4_765
O20 Er2 O22 130.45(18) . .
O20 Er2 O20 74.1(2) . 2_645
O22 Er2 O20 72.61(18) . 2_645
O20 Er2 O15 139.85(19) . 7_565
O22 Er2 O15 79.9(2) . 7_565
O20 Er2 O15 146.08(19) 2_645 7_565
O20 Er2 O22 72.99(18) . 7_565
O22 Er2 O22 102.8(3) . 7_565
O20 Er2 O22 129.93(18) 2_645 7_565
O15 Er2 O22 75.0(2) 7_565 7_565
O20 Er2 O12 134.31(18) . .
O22 Er2 O12 69.96(19) . .
O20 Er2 O12 76.82(18) 2_645 .
O15 Er2 O12 75.3(2) 7_565 .
O22 Er2 O12 150.21(19) 7_565 .
O20 Er2 O3 75.13(18) . 7_565
O22 Er2 O3 151.73(19) . 7_565
O20 Er2 O3 133.32(17) 2_645 7_565
O15 Er2 O3 71.8(2) 7_565 7_565
O22 Er2 O3 70.51(19) 7_565 7_565
O12 Er2 O3 101.80(19) . 7_565
O20 Er2 O21 66.1(2) . .
O22 Er2 O21 67.16(17) . .
O20 Er2 O21 65.6(2) 2_645 .
O15 Er2 O21 120.9(3) 7_565 .
O22 Er2 O21 66.96(17) 7_565 .
O12 Er2 O21 129.27(13) . .
O3 Er2 O21 128.67(13) 7_565 .
O20 Er2 O11 86.75(17) . .
O22 Er2 O11 116.01(18) . .
O20 Er2 O11 72.38(17) 2_645 .
O15 Er2 O11 103.49(19) 7_565 .
O22 Er2 O11 140.50(18) 7_565 .
O12 Er2 O11 50.89(18) . .
O3 Er2 O11 71.67(18) 7_565 .
O21 Er2 O11 134.6(2) . .
O20 Er2 C28 109.30(19) . .
O22 Er2 C28 93.4(2) . .
O20 Er2 C28 71.4(2) 2_645 .
O15 Er2 C28 91.1(2) 7_565 .
O22 Er2 C28 156.2(2) 7_565 .
O12 Er2 C28 26.6(2) . .
O3 Er2 C28 87.0(2) 7_565 .
O21 Er2 C28 136.3(2) . .
O11 Er2 C28 24.40(19) . .
O20 Er2 Er2 38.84(12) . 7_565
O22 Er2 Er2 109.34(13) . 7_565
O20 Er2 Er2 93.92(12) 2_645 7_565
O15 Er2 Er2 114.06(15) 7_565 7_565
O22 Er2 Er2 39.08(13) 7_565 7_565
O12 Er2 Er2 170.55(13) . 7_565
O3 Er2 Er2 83.13(13) 7_565 7_565
O21 Er2 Er2 45.61(3) . 7_565
O11 Er2 Er2 124.85(12) . 7_565
C28 Er2 Er2 148.13(15) . 7_565
O20 Er2 Er2 93.98(12) . 2_645
O22 Er2 Er2 39.37(13) . 2_645
O20 Er2 Er2 38.12(12) 2_645 2_645
O15 Er2 Er2 119.25(15) 7_565 2_645
O22 Er2 Er2 109.22(13) 7_565 2_645
O12 Er2 Er2 83.83(13) . 2_645
O3 Er2 Er2 168.81(13) 7_565 2_645
O21 Er2 Er2 45.61(3) . 2_645
O11 Er2 Er2 105.64(12) . 2_645
C28 Er2 Er2 94.34(16) . 2_645
Er2 Er2 Er2 90.0 7_565 2_645
O18 Er3 O18 74.7(3) 7_565 .
O18 Er3 O17 131.7(2) 7_565 .
O18 Er3 O17 73.22(19) . .
O18 Er3 O9 139.9(2) 7_565 .
O18 Er3 O9 145.3(2) . .
O17 Er3 O9 77.6(2) . .
O18 Er3 O17 73.70(19) 7_565 7_565
O18 Er3 O17 131.0(2) . 7_565
O17 Er3 O17 102.4(3) . 7_565
O9 Er3 O17 73.3(2) . 7_565
O18 Er3 O1 133.22(19) 7_565 .
O18 Er3 O1 76.18(19) . .
O17 Er3 O1 70.67(19) . .
O9 Er3 O1 76.8(2) . .
O17 Er3 O1 150.03(19) 7_565 .
O18 Er3 O5 75.2(2) 7_565 7_565
O18 Er3 O5 133.36(18) . 7_565
O17 Er3 O5 150.57(19) . 7_565
O9 Er3 O5 73.1(2) . 7_565
O17 Er3 O5 70.9(2) 7_565 7_565
O1 Er3 O5 100.5(2) . 7_565
O18 Er3 O19 66.1(2) 7_565 .
O18 Er3 O19 65.4(2) . .
O17 Er3 O19 68.13(19) . .
O9 Er3 O19 119.6(3) . .
O17 Er3 O19 67.87(19) 7_565 .
O1 Er3 O19 129.76(14) . .
O5 Er3 O19 129.28(15) 7_565 .
O18 Er3 O2 86.24(18) 7_565 .
O18 Er3 O2 71.71(18) . .
O17 Er3 O2 115.95(18) . .
O9 Er3 O2 105.87(19) . .
O17 Er3 O2 140.75(18) 7_565 .
O1 Er3 O2 49.91(18) . .
O5 Er3 O2 71.55(18) 7_565 .
O19 Er3 O2 133.5(3) . .
O18 Er3 C1 109.4(2) 7_565 .
O18 Er3 C1 70.8(2) . .
O17 Er3 C1 92.9(2) . .
O9 Er3 C1 92.6(2) . .
O17 Er3 C1 156.1(2) 7_565 .
O1 Er3 C1 25.1(2) . .
O5 Er3 C1 86.8(2) 7_565 .
O19 Er3 C1 135.6(2) . .
O2 Er3 C1 24.9(2) . .
O18 Er3 Er3 39.14(13) 7_565 7_565
O18 Er3 Er3 94.41(14) . 7_565
O17 Er3 Er3 109.68(14) . 7_565
O9 Er3 Er3 113.02(15) . 7_565
O17 Er3 Er3 39.77(14) 7_565 7_565
O1 Er3 Er3 170.17(13) . 7_565
O5 Er3 Er3 83.81(14) 7_565 7_565
O19 Er3 Er3 45.50(3) . 7_565
O2 Er3 Er3 124.77(12) . 7_565
C1 Er3 Er3 148.51(16) . 7_565
O18 Er3 Er3 94.49(14) 7_565 2_645
O18 Er3 Er3 38.22(13) . 2_645
O17 Er3 Er3 40.15(14) . 2_645
O9 Er3 Er3 117.57(15) . 2_645
O17 Er3 Er3 109.52(14) 7_565 2_645
O1 Er3 Er3 84.32(14) . 2_645
O5 Er3 Er3 169.25(14) 7_565 2_645
O19 Er3 Er3 45.50(3) . 2_645
O2 Er3 Er3 105.32(12) . 2_645
C1 Er3 Er3 94.00(16) . 2_645
Er3 Er3 Er3 90.0 7_565 2_645
O16 Er4 O12 80.9(2) 7_565 .
O16 Er4 O23 75.3(2) 7_565 .
O12 Er4 O23 98.0(2) . .
O16 Er4 O13 79.7(2) 7_565 .
O12 Er4 O13 151.1(2) . .
O23 Er4 O13 97.5(2) . .
O16 Er4 O22 85.0(2) 7_565 .
O12 Er4 O22 72.09(19) . .
O23 Er4 O22 159.2(2) . .
O13 Er4 O22 85.1(2) . .
O16 Er4 O4 140.9(2) 7_565 .
O12 Er4 O4 82.1(2) . .
O23 Er4 O4 72.6(2) . .
O13 Er4 O4 125.9(2) . .
O22 Er4 O4 122.31(19) . .
O16 Er4 O14 125.8(2) 7_565 .
O12 Er4 O14 152.0(2) . .
O23 Er4 O14 83.2(2) . .
O13 Er4 O14 54.5(2) . .
O22 Er4 O14 114.3(2) . .
O4 Er4 O14 71.5(2) . .
O16 Er4 O3 153.6(2) 7_565 .
O12 Er4 O3 81.64(19) . .
O23 Er4 O3 126.9(2) . .
O13 Er4 O3 107.7(2) . .
O22 Er4 O3 70.77(19) . .
O4 Er4 O3 54.71(19) . .
O14 Er4 O3 75.6(2) . .
O16 Er4 C14 105.7(2) 7_565 .
O12 Er4 C14 166.3(2) . .
O23 Er4 C14 95.3(3) . .
O13 Er4 C14 27.6(2) . .
O22 Er4 C14 96.3(2) . .
O4 Er4 C14 98.9(2) . .
O14 Er4 C14 27.8(2) . .
O3 Er4 C14 87.8(2) . .
O16 Er4 Er2 74.12(15) 7_565 .
O12 Er4 Er2 37.37(14) . .
O23 Er4 Er2 128.84(18) . .
O13 Er4 Er2 115.84(16) . .
O22 Er4 Er2 35.97(13) . .
O4 Er4 Er2 110.47(14) . .
O14 Er4 Er2 147.67(15) . .
O3 Er4 Er2 79.95(13) . .
C14 Er4 Er2 132.05(19) . .
O16 Er4 Er2 119.33(15) 7_565 2_645
O12 Er4 Er2 79.80(14) . 2_645
O23 Er4 Er2 164.23(17) . 2_645
O13 Er4 Er2 91.36(16) . 2_645
O22 Er4 Er2 34.34(13) . 2_645
O4 Er4 Er2 91.68(14) . 2_645
O14 Er4 Er2 91.51(15) . 2_645
O3 Er4 Er2 37.37(13) . 2_645
C14 Er4 Er2 86.54(19) . 2_645
Er2 Er4 Er2 56.516(11) . 2_645
O10 Er5 O24 72.6(3) . .
O10 Er5 O1 80.5(2) . .
O24 Er5 O1 97.5(2) . .
O10 Er5 O17 85.5(2) . .
O24 Er5 O17 157.5(2) . .
O1 Er5 O17 73.1(2) . .
O10 Er5 O6 141.9(2) . .
O24 Er5 O6 76.0(3) . .
O1 Er5 O6 82.9(2) . .
O17 Er5 O6 121.6(2) . .
O10 Er5 O7 123.2(2) . .
O24 Er5 O7 85.2(3) . .
O1 Er5 O7 155.4(2) . .
O17 Er5 O7 112.0(2) . .
O6 Er5 O7 74.0(2) . .
O10 Er5 O8 76.3(2) . .
O24 Er5 O8 98.0(3) . .
O1 Er5 O8 146.7(2) . .
O17 Er5 O8 81.4(2) . .
O6 Er5 O8 129.6(2) . .
O7 Er5 O8 55.5(2) . .
O10 Er5 O5 154.1(2) . .
O24 Er5 O5 128.6(2) . .
O1 Er5 O5 81.8(2) . .
O17 Er5 O5 71.30(19) . .
O6 Er5 O5 52.8(2) . .
O7 Er5 O5 77.6(2) . .
O8 Er5 O5 110.3(2) . .
O10 Er5 Er3 74.23(16) . .
O24 Er5 Er3 128.0(2) . .
O1 Er5 Er3 37.96(14) . .
O17 Er5 Er3 36.37(14) . .
O6 Er5 Er3 110.77(15) . .
O7 Er5 Er3 146.75(16) . .
O8 Er5 Er3 111.51(16) . .
O5 Er5 Er3 80.17(14) . .
O10 Er5 Er3 120.32(16) . 2_645
O24 Er5 Er3 165.76(19) . 2_645
O1 Er5 Er3 79.96(14) . 2_645
O17 Er5 Er3 34.80(14) . 2_645
O6 Er5 Er3 89.78(16) . 2_645
O7 Er5 Er3 91.43(16) . 2_645
O8 Er5 Er3 91.39(16) . 2_645
O5 Er5 Er3 37.27(13) . 2_645
Er3 Er5 Er3 56.500(11) . 2_645
C1 O1 Er5 147.4(5) . .
C1 O1 Er3 101.8(5) . .
Er5 O1 Er3 106.0(2) . .
C1 O2 Er3 90.1(5) . .
C7 O3 Er4 91.5(5) . .
C7 O3 Er2 162.3(5) . 2_645
Er4 O3 Er2 105.5(2) . 2_645
C7 O4 Er4 93.7(5) . .
C15 O5 Er3 165.7(5) . 2_645
C15 O5 Er5 88.8(5) . .
Er3 O5 Er5 105.0(2) 2_645 .
C15 O6 Er5 96.6(6) . .
C21 O7 Er5 90.1(5) . .
C21 O8 Er5 90.5(5) . .
C26 O9 Er3 140.8(6) . .
C26 O10 Er5 131.3(6) . .
C28 O11 Er2 92.1(5) . .
C28 O12 Er4 148.0(5) . .
C28 O12 Er2 99.5(5) . .
Er4 O12 Er2 107.7(2) . .
C14 O13 Er4 92.9(5) . .
C14 O14 Er4 90.4(5) . .
C8 O15 Er2 138.9(6) . 2_645
C8 O16 Er4 132.8(5) . 2_645
Er5 O17 Er3 107.9(2) . .
Er5 O17 Er3 111.3(2) . 2_645
Er3 O17 Er3 100.1(2) . 2_645
Er5 O17 H17 112.6 . .
Er3 O17 H17 112.2 . .
Er3 O17 H17 112.1 2_645 .
Er3 O18 Er3 102.6(2) 2_645 .
Er3 O18 Er1 106.5(2) 2_645 .
Er3 O18 Er1 105.0(2) . .
Er3 O18 H18 114.2 2_645 .
Er3 O18 H18 113.8 . .
Er1 O18 H18 113.6 . .
Er3 O19 Er3 164.8(5) . 4_765
Er3 O19 Er3 89.00(6) . 7_565
Er3 O19 Er3 89.00(6) 4_765 7_565
Er3 O19 Er3 89.00(6) . 2_645
Er3 O19 Er3 89.00(6) 4_765 2_645
Er3 O19 Er3 164.8(5) 7_565 2_645
Er2 O20 Er2 103.04(18) . 7_565
Er2 O20 Er1 106.65(19) . .
Er2 O20 Er1 105.47(19) 7_565 .
Er2 O20 H20 113.8 . .
Er2 O20 H20 113.5 7_565 .
Er1 O20 H20 113.4 . .
Er2 O21 Er2 88.77(6) 7_565 .
Er2 O21 Er2 88.77(6) 7_565 4_765
Er2 O21 Er2 163.2(4) . 4_765
Er2 O21 Er2 163.2(4) 7_565 2_645
Er2 O21 Er2 88.77(6) . 2_645
Er2 O21 Er2 88.77(6) 4_765 2_645
Er2 O21 H21 98.4 7_565 .
Er2 O21 H21 98.4 . .
Er2 O21 H21 98.4 4_765 .
Er2 O21 H21 98.4 2_645 .
Er2 O22 Er4 107.8(2) . .
Er2 O22 Er2 101.6(2) . 2_645
Er4 O22 Er2 111.4(2) . 2_645
Er2 O22 H22 111.9 . .
Er4 O22 H22 111.8 . .
Er2 O22 H22 111.9 2_645 .
Er4 O23 H23A 112.1 . .
Er4 O23 H23B 113.3 . .
H23A O23 H23B 106.6 . .
Er5 O24 H24B 116.1 . .
Er5 O24 H24C 111.3 . .
H24B O24 H24C 110.9 . .
H25D O25 H25B 109.5 . .
H28B O28 H28A 109.6 . .
H28A O29 H29A 167.5 . .
H28A O29 H29B 78.4 . .
H29A O29 H29B 109.6 . .
H30C O30 H30D 108.7 . .
H31C O31 H31D 109.1 . .
H32C O32 H32D 107.2 . .
H33C O33 H33D 107.7 . .
H34C O34 H34D 108.5 . .
O2 C1 O1 117.9(7) . .
O2 C1 C2 126.1(7) . .
O1 C1 C2 116.0(7) . .
O2 C1 Er3 65.0(4) . .
O1 C1 Er3 53.1(4) . .
C2 C1 Er3 167.1(6) . .
C1 C2 C5 124.8(7) . .
C1 C2 C4 122.9(7) . .
C5 C2 C4 59.8(5) . .
C1 C2 H2 113.1 . .
C5 C2 H2 113.1 . .
C4 C2 H2 113.1 . .
C5 C3 H3B 109.5 . .
C5 C3 H3A 109.5 . .
H3B C3 H3A 109.5 . .
C5 C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
C5 C4 C2 59.5(5) . .
C5 C4 C7 128.1(7) . .
C2 C4 C7 123.3(7) . .
C5 C4 H4 112.0 . .
C2 C4 H4 112.0 . .
C7 C4 H4 112.0 . .
C3 C5 C2 118.5(8) . .
C3 C5 C4 118.8(8) . .
C2 C5 C4 60.7(5) . .
C3 C5 C6 113.4(7) . .
C2 C5 C6 116.0(7) . .
C4 C5 C6 119.6(7) . .
C5 C6 H6C 109.5 . .
C5 C6 H6B 109.5 . .
H6C C6 H6B 109.5 . .
C5 C6 H6A 109.5 . .
H6C C6 H6A 109.5 . .
H6B C6 H6A 109.5 . .
O3 C7 O4 119.4(7) . .
O3 C7 C4 122.1(7) . .
O4 C7 C4 118.2(7) . .
O16 C8 O15 126.3(8) . .
O16 C8 C12 114.1(7) . .
O15 C8 C12 119.6(8) . .
C11 C9 H9A 109.5 . .
C11 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
C11 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
H9C C9 H9B 109.5 . .
C11 C10 H10B 109.5 . .
C11 C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C11 C10 H10A 109.5 . .
H10B C10 H10A 109.5 . .
H10C C10 H10A 109.5 . .
C13 C11 C12 61.3(6) . .
C13 C11 C9 122.2(8) . .
C12 C11 C9 118.2(8) . .
C13 C11 C10 120.8(8) . .
C12 C11 C10 117.0(8) . .
C9 C11 C10 109.7(8) . .
C11 C12 C13 58.5(6) . .
C11 C12 C8 119.6(8) . .
C13 C12 C8 122.3(8) . .
C11 C12 H12 115.0 . .
C13 C12 H12 115.0 . .
C8 C12 H12 115.0 . .
C14 C13 C11 126.7(8) . .
C14 C13 C12 121.8(8) . .
C11 C13 C12 60.2(6) . .
C14 C13 H13 112.7 . .
C11 C13 H13 112.7 . .
C12 C13 H13 112.7 . .
O13 C14 O14 118.5(8) . .
O13 C14 C13 119.5(8) . .
O14 C14 C13 122.0(8) . .
O13 C14 Er4 59.5(4) . .
O14 C14 Er4 61.8(5) . .
C13 C14 Er4 164.4(7) . .
O6 C15 O5 120.9(8) . .
O6 C15 C16 121.6(8) . .
O5 C15 C16 117.5(8) . .
C18 C16 C27 59.1(6) . 2_645
C18 C16 C15 124.7(8) . .
C27 C16 C15 124.8(7) 2_645 .
C18 C16 H16 112.7 . .
C27 C16 H16 112.7 2_645 .
C15 C16 H16 112.7 . .
C18 C17 H17B 109.5 . .
C18 C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C18 C17 H17A 109.5 . .
H17B C17 H17A 109.5 . .
H17C C17 H17A 109.5 . .
C27 C18 C16 60.9(6) 2_645 .
C27 C18 C19 115.6(8) 2_645 .
C16 C18 C19 116.9(8) . .
C27 C18 C17 119.3(8) 2_645 .
C16 C18 C17 122.2(8) . .
C19 C18 C17 112.7(8) . .
C18 C19 H19A 109.5 . .
C18 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
C18 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
H19C C19 H19B 109.5 . .
C21 C20 C25 120.7(8) . 2_645
C21 C20 C23 122.6(8) . 2_645
C25 C20 C23 59.2(6) 2_645 2_645
C21 C20 H20A 114.4 . .
C25 C20 H20A 114.4 2_645 .
C23 C20 H20A 114.4 2_645 .
O8 C21 O7 122.1(8) . .
O8 C21 C20 114.2(8) . .
O7 C21 C20 123.5(9) . .
C23 C22 H22A 109.5 . .
C23 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C23 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C24 C23 C22 116.3(8) . .
C24 C23 C25 117.5(8) . .
C22 C23 C25 113.9(8) . .
C24 C23 C20 122.2(8) . 7_565
C22 C23 C20 115.5(8) . 7_565
C25 C23 C20 58.8(6) . 7_565
C23 C24 H24A 109.5 . .
C23 C24 H24D 109.5 . .
H24A C24 H24D 109.5 . .
C23 C24 H24E 109.5 . .
H24A C24 H24E 109.5 . .
H24D C24 H24E 109.5 . .
C26 C25 C20 122.9(8) . 7_565
C26 C25 C23 120.5(8) . .
C20 C25 C23 62.0(6) 7_565 .
C26 C25 H25 113.9 . .
C20 C25 H25 113.9 7_565 .
C23 C25 H25 113.9 . .
O9 C26 O10 125.5(8) . .
O9 C26 C25 123.0(8) . .
O10 C26 C25 111.5(8) . .
C18 C27 C28 124.2(8) 7_565 .
C18 C27 C16 60.0(6) 7_565 7_565
C28 C27 C16 124.0(7) . 7_565
C18 C27 H27 112.9 7_565 .
C28 C27 H27 112.9 . .
C16 C27 H27 112.9 7_565 .
O11 C28 O12 117.1(7) . .
O11 C28 C27 126.1(7) . .
O12 C28 C27 116.8(7) . .
O11 C28 Er2 63.5(4) . .
O12 C28 Er2 53.9(4) . .
C27 C28 Er2 168.8(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Er1 O20 2.362(5) 2_645
Er1 O20 2.362(5) 7_565
Er1 O20 2.362(5) .
Er1 O20 2.362(5) 4_765
Er1 O18 2.382(6) 4_765
Er1 O18 2.382(6) 2_645
Er1 O18 2.382(6) 7_565
Er1 O18 2.382(6) .
Er1 Er2 3.7496(6) .
Er1 Er2 3.7496(6) 2_645
Er1 Er2 3.7496(6) 7_565
Er1 Er2 3.7496(6) 4_765
Er2 O20 2.313(5) .
Er2 O22 2.349(5) .
Er2 O20 2.350(5) 2_645
Er2 O15 2.359(6) 7_565
Er2 O22 2.363(5) 7_565
Er2 O12 2.425(6) .
Er2 O3 2.458(6) 7_565
Er2 O21 2.6092(15) .
Er2 O11 2.649(5) .
Er2 C28 2.959(8) .
Er2 Er2 3.6504(5) 7_565
Er2 Er2 3.6504(5) 2_645
Er3 O18 2.306(5) 7_565
Er3 O18 2.353(5) .
Er3 O17 2.363(6) .
Er3 O9 2.378(6) .
Er3 O17 2.382(6) 7_565
Er3 O1 2.427(6) .
Er3 O5 2.439(6) 7_565
Er3 O19 2.5948(15) .
Er3 O2 2.694(5) .
Er3 C1 2.972(8) .
Er3 Er3 3.6373(5) 7_565
Er3 Er3 3.6373(5) 2_645
Er4 O16 2.284(6) 7_565
Er4 O12 2.289(6) .
Er4 O23 2.329(7) .
Er4 O13 2.350(6) .
Er4 O22 2.361(5) .
Er4 O4 2.377(6) .
Er4 O14 2.400(6) .
Er4 O3 2.445(6) .
Er4 C14 2.723(9) .
Er4 Er2 3.9018(5) 2_645
Er5 O10 2.295(6) .
Er5 O24 2.312(8) .
Er5 O1 2.322(6) .
Er5 O17 2.329(6) .
Er5 O6 2.361(6) .
Er5 O7 2.363(7) .
Er5 O8 2.364(6) .
Er5 O5 2.463(6) .
Er5 Er3 3.8894(5) 2_645
O1 C1 1.289(10) .
O2 C1 1.249(10) .
O3 C7 1.266(10) .
O3 Er2 2.458(6) 2_645
O4 C7 1.300(10) .
O5 C15 1.289(10) .
O5 Er3 2.439(6) 2_645
O6 C15 1.179(11) .
O7 C21 1.267(11) .
O8 C21 1.251(12) .
O9 C26 1.238(11) .
O10 C26 1.303(11) .
O11 C28 1.223(10) .
O12 C28 1.342(10) .
O13 C14 1.261(11) .
O14 C14 1.268(11) .
O15 C8 1.301(11) .
O15 Er2 2.359(6) 2_645
O16 C8 1.269(11) .
O16 Er4 2.284(6) 2_645
O17 Er3 2.382(6) 2_645
O17 H17 0.8482 .
O18 Er3 2.306(5) 2_645
O18 H18 0.8490 .
O19 Er3 2.5948(14) 4_765
O19 Er3 2.5948(14) 7_565
O19 Er3 2.5948(14) 2_645
O20 Er2 2.350(5) 7_565
O20 H20 0.8488 .
O21 Er2 2.6092(14) 7_565
O21 Er2 2.6092(14) 4_765
O21 Er2 2.6092(14) 2_645
O21 H21 0.8463 .
O22 Er2 2.363(5) 2_645
O22 H22 0.8480 .
O23 H23A 0.8483 .
O23 H23B 0.8499 .
O24 H24B 0.8455 .
O24 H24C 0.8425 .
O25 H25D 0.8454 .
O25 H25B 0.8425 .
O26 H26 0.8328 .
O27 H27A 0.8(5) .
O27 H27B 0.8(5) .
O28 H28B 0.8489 .
O28 H28A 0.8497 .
O29 H28A 1.0307 .
O29 H29A 0.8486 .
O29 H29B 0.8488 .
O30 H30C 0.8425 .
O30 H30D 0.8424 .
O31 H31C 0.8501 .
O31 H31D 0.8736 .
O32 H32C 0.8501 .
O32 H32D 0.8429 .
O33 H33C 0.8443 .
O33 H33D 0.8448 .
O34 H34C 0.8424 .
O34 H34D 0.8452 .
C1 C2 1.463(12) .
C2 C5 1.493(12) .
C2 C4 1.511(11) .
C2 H2 0.9800 .
C3 C5 1.452(12) .
C3 H3B 0.9600 .
C3 H3A 0.9600 .
C3 H3C 0.9600 .
C4 C5 1.498(11) .
C4 C7 1.513(12) .
C4 H4 0.9800 .
C5 C6 1.593(13) .
C6 H6C 0.9600 .
C6 H6B 0.9600 .
C6 H6A 0.9600 .
C8 C12 1.515(12) .
C9 C11 1.524(14) .
C9 H9A 0.9600 .
C9 H9C 0.9600 .
C9 H9B 0.9600 .
C10 C11 1.555(14) .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C10 H10A 0.9600 .
C11 C13 1.468(13) .
C11 C12 1.494(13) .
C12 C13 1.510(13) .
C12 H12 0.9800 .
C13 C14 1.442(13) .
C13 H13 0.9800 .
C15 C16 1.525(12) .
C16 C18 1.483(12) .
C16 C27 1.497(11) 2_645
C16 H16 0.9800 .
C17 C18 1.563(14) .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C17 H17A 0.9600 .
C18 C27 1.470(12) 2_645
C18 C19 1.531(13) .
C19 H19A 0.9600 .
C19 H19C 0.9600 .
C19 H19B 0.9600 .
C20 C21 1.494(13) .
C20 C25 1.537(14) 2_645
C20 C23 1.587(14) 2_645
C20 H20A 0.9800 .
C22 C23 1.542(15) .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 C24 1.520(14) .
C23 C25 1.545(13) .
C23 C20 1.587(14) 7_565
C24 H24A 0.9600 .
C24 H24D 0.9600 .
C24 H24E 0.9600 .
C25 C26 1.449(13) .
C25 C20 1.537(14) 7_565
C25 H25 0.9800 .
C27 C18 1.470(12) 7_565
C27 C28 1.495(12) .
C27 C16 1.497(11) 7_565
C27 H27 0.9800 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.016 -0.034 -0.273 2913 696 ' '
2 0.000 0.500 0.178 194 65 ' '
3 0.500 0.000 0.822 195 65 ' '
