#------------------------------------------------------------------------------
#$Date: 2017-03-04 15:09:38 +0200 (Sat, 04 Mar 2017) $
#$Revision: 193418 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/50/4345073.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_4345073
loop_
_publ_author_name
'Li, Yun-Jian'
'Wang, Yu-Ling'
'Liu, Qing-Yan'
_publ_section_title
;
 The Highly Connected MOFs Constructed from Nonanuclear and Trinuclear
 Lanthanide-Carboxylate Clusters: Selective Gas Adsorption and Luminescent
 pH Sensing.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2159
_journal_page_last               2164
_journal_paper_doi               10.1021/acs.inorgchem.6b02811
_journal_volume                  56
_journal_year                    2017
_chemical_formula_sum            'C171 H147 Er12 N3 O66'
_chemical_formula_weight         5307.03
_space_group_crystal_system      hexagonal
_space_group_IT_number           190
_space_group_name_Hall           'P -6c -2c'
_space_group_name_H-M_alt        'P -6 2 c'
_symmetry_space_group_name_Hall  'P -6c -2c'
_symmetry_space_group_name_H-M   'P -6 2 c'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   22.4349(5)
_cell_length_b                   22.4349(5)
_cell_length_c                   28.8212(9)
_cell_measurement_reflns_used    28192
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.6410
_cell_measurement_theta_min      3.6730
_cell_volume                     12562.9(6)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, EosS2'
_diffrn_measurement_method       'ω scans'
_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  0.0562
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            91930
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.346
_diffrn_reflns_theta_min         3.360
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.022
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.28304
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             5076
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.836
_refine_diff_density_min         -1.232
_refine_diff_density_rms         0.139
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.236(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         10963
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0366
_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)+(0.0666P)²+2.5842P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0970
_refine_ls_wR_factor_ref         0.0999
_reflns_Friedel_coverage         0.866
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.961
_reflns_number_gt                10041
_reflns_number_total             10963
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic6b02811_si_004.cif
_cod_data_source_block           Er
_cod_depositor_comments
'Adding full bibliography for 4345073--4345074.cif.'
_cod_original_cell_volume        12562.9(7)
_cod_database_code               4345073
_shelx_shelxl_version_number     2014/7
_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_min   0.565
_shelx_estimated_absorpt_t_max   0.766
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x, y, -z+1/2'
'-y, x-y, -z+1/2'
'-x+y, -x, -z+1/2'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'y, x, z+1/2'
'x-y, -y, z+1/2'
'-x, -x+y, z+1/2'
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
Er1 Er 0.11397(2) 0.21067(2) 0.2500 0.01884(10) Uani 1 2 d S T P
Er2 Er -0.05263(2) 0.06114(2) 0.31627(2) 0.03637(11) Uani 1 1 d . . .
Er3 Er 0.29469(2) 0.54703(2) 0.2500 0.02388(11) Uani 1 2 d S T P
C1 C 0.4815(5) 0.4157(5) 0.4187(3) 0.049(3) Uani 1 1 d . . .
C2 C 0.4979(5) 0.4037(5) 0.4633(3) 0.064(4) Uani 1 1 d . . .
H2A H 0.4678 0.3631 0.4786 0.077 Uiso 1 1 calc R U .
C3 C 0.5596(5) 0.4525(5) 0.4853(3) 0.060(3) Uani 1 1 d . . .
C4 C 0.6028(6) 0.5124(5) 0.4622(3) 0.062(3) Uani 1 1 d . . .
H4A H 0.6434 0.5447 0.4765 0.074 Uiso 1 1 calc R U .
C5 C 0.5875(5) 0.5263(5) 0.4180(3) 0.052(3) Uani 1 1 d . . .
C6 C 0.5254(6) 0.4755(5) 0.3974(3) 0.052(3) Uani 1 1 d . . .
H6A H 0.5143 0.4837 0.3679 0.062 Uiso 1 1 calc R U .
C7 C 0.4171(5) 0.3630(5) 0.3939(3) 0.045(2) Uani 1 1 d . . .
C8 C 0.3892(6) 0.3851(5) 0.3599(4) 0.065(4) Uani 1 1 d . . .
H8A H 0.4111 0.4313 0.3515 0.078 Uiso 1 1 calc R U .
C9 C 0.3290(6) 0.3384(6) 0.3386(4) 0.062(3) Uani 1 1 d . . .
H9A H 0.3103 0.3534 0.3157 0.074 Uiso 1 1 calc R U .
C10 C 0.2949(4) 0.2681(4) 0.3507(3) 0.041(2) Uani 1 1 d . . .
C11 C 0.3236(5) 0.2467(4) 0.3851(3) 0.046(2) Uani 1 1 d . . .
H11A H 0.3024 0.2004 0.3933 0.055 Uiso 1 1 calc R U .
C12 C 0.3837(6) 0.2943(5) 0.4073(4) 0.060(3) Uani 1 1 d . . .
H12A H 0.4017 0.2801 0.4311 0.072 Uiso 1 1 calc R U .
C13 C 0.5766(5) 0.4388(5) 0.5337(3) 0.059(3) Uani 1 1 d . . .
C14 C 0.5273(6) 0.4057(6) 0.5663(4) 0.066(4) Uani 1 1 d . . .
H14A H 0.4814 0.3904 0.5593 0.079 Uiso 1 1 calc R U .
C15 C 0.5457(5) 0.3948(6) 0.6106(3) 0.057(3) Uani 1 1 d . . .
H15A H 0.5115 0.3691 0.6321 0.068 Uiso 1 1 calc R U .
C16 C 0.6129(5) 0.4210(5) 0.6226(3) 0.041(2) Uani 1 1 d . . .
C17 C 0.6617(6) 0.4544(7) 0.5902(3) 0.068(4) Uani 1 1 d . . .
H17A H 0.7074 0.4709 0.5983 0.082 Uiso 1 1 calc R U .
C18 C 0.6467(5) 0.4656(7) 0.5446(3) 0.074(4) Uani 1 1 d . . .
H18A H 0.6813 0.4894 0.5228 0.089 Uiso 1 1 calc R U .
C19 C 0.6336(5) 0.5925(5) 0.3950(3) 0.046(2) Uani 1 1 d . . .
C20 C 0.7027(6) 0.6172(6) 0.3936(4) 0.068(4) Uani 1 1 d . . .
H20A H 0.7201 0.5914 0.4072 0.082 Uiso 1 1 calc R U .
C21 C 0.7483(5) 0.6792(6) 0.3726(4) 0.057(3) Uani 1 1 d . . .
H21A H 0.7956 0.6968 0.3745 0.069 Uiso 1 1 calc R U .
C22 C 0.7214(4) 0.7148(5) 0.3483(3) 0.041(2) Uani 1 1 d . . .
C23 C 0.6503(4) 0.6897(5) 0.3494(4) 0.049(3) Uani 1 1 d . . .
H23A H 0.6323 0.7135 0.3339 0.058 Uiso 1 1 calc R U .
C24 C 0.6066(5) 0.6299(6) 0.3730(4) 0.055(3) Uani 1 1 d . . .
H24A H 0.5597 0.6146 0.3745 0.066 Uiso 1 1 calc R U .
C25 C 0.2288(5) 0.2180(5) 0.3276(4) 0.045(2) Uani 1 1 d . . .
C26 C 0.6316(5) 0.4155(5) 0.6710(3) 0.042(2) Uani 1 1 d . . .
C27 C 0.7703(5) 0.7804(5) 0.3242(4) 0.045(2) Uani 1 1 d . . .
C28 C 0.1629(6) 0.3823(6) 0.2500 0.035(3) Uani 1 2 d S T P
H28 H 0.1151 0.3598 0.2500 0.042 Uiso 1 2 calc R U P
O1 O 0.0662(4) 0.1253(5) 0.3254(5) 0.118(5) Uani 1 1 d . U .
O1W O -0.0441(11) 0.0584(12) 0.3953(4) 0.196(9) Uani 1 1 d . . .
O2 O 0.0049(4) 0.1194(3) 0.2500 0.0337(18) Uani 1 2 d S TU P
O2W O 0.3145(8) 0.4555(6) 0.2500 0.089(4) Uani 1 2 d S T P
O3 O 0.0000 0.0000 0.2972(3) 0.0189(15) Uani 1 3 d S TU P
O4 O 0.1272(3) 0.1143(3) 0.2500 0.0208(14) Uani 1 2 d S TU P
O5 O 0.2005(4) 0.2415(3) 0.3013(3) 0.057(2) Uani 1 1 d . . .
O6 O 0.2073(4) 0.1551(3) 0.3348(3) 0.058(2) Uani 1 1 d . . .
O7 O 0.3333 0.6667 0.2500 0.0116(18) Uani 1 6 d S T P
O8 O 0.1917(5) 0.4467(5) 0.2500 0.049(2) Uani 1 2 d S T P
O9 O 0.1870(4) 0.3442(4) 0.2500 0.0391(19) Uani 1 2 d S T P
O10 O 0.5821(5) 0.3827(4) 0.6992(2) 0.058(2) Uani 1 1 d . . .
O11 O 0.6944(4) 0.4449(4) 0.6822(2) 0.057(2) Uani 1 1 d . . .
O12 O 0.8317(4) 0.7973(4) 0.3283(4) 0.095(4) Uani 1 1 d . U .
O13 O 0.7465(3) 0.8120(3) 0.3017(2) 0.0368(13) 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O5 Er1 O5 81.9(5) 4 .
O5 Er1 O2 130.5(2) 4 .
O5 Er1 O2 130.5(2) . .
O5 Er1 O13 87.8(3) 4 6_565
O5 Er1 O13 143.5(2) . 6_565
O2 Er1 O13 81.8(2) . 6_565
O5 Er1 O13 143.5(2) 4 3_565
O5 Er1 O13 87.8(3) . 3_565
O2 Er1 O13 81.8(2) . 3_565
O13 Er1 O13 80.0(3) 6_565 3_565
O5 Er1 O4 78.2(2) 4 .
O5 Er1 O4 78.2(2) . .
O2 Er1 O4 75.1(2) . .
O13 Er1 O4 133.64(17) 6_565 .
O13 Er1 O4 133.64(17) 3_565 .
O5 Er1 O9 72.3(2) 4 .
O5 Er1 O9 72.3(2) . .
O2 Er1 O9 144.4(3) . .
O13 Er1 O9 71.2(2) 6_565 .
O13 Er1 O9 71.2(2) 3_565 .
O4 Er1 O9 140.5(2) . .
O5 Er1 O1 70.7(3) 4 4
O5 Er1 O1 135.3(3) . 4
O2 Er1 O1 60.07(17) . 4
O13 Er1 O1 71.3(2) 6_565 4
O13 Er1 O1 134.4(2) 3_565 4
O4 Er1 O1 62.39(18) . 4
O9 Er1 O1 127.42(14) . 4
O5 Er1 O1 135.3(3) 4 .
O5 Er1 O1 70.7(3) . .
O2 Er1 O1 60.07(17) . .
O13 Er1 O1 134.4(2) 6_565 .
O13 Er1 O1 71.3(2) 3_565 .
O4 Er1 O1 62.39(18) . .
O9 Er1 O1 127.42(14) . .
O1 Er1 O1 105.2(3) 4 .
O12 Er2 O6 72.1(3) 3_565 2
O12 Er2 O3 143.7(2) 3_565 .
O6 Er2 O3 144.13(18) 2 .
O12 Er2 O4 112.2(4) 3_565 2
O6 Er2 O4 79.0(2) 2 2
O3 Er2 O4 83.5(2) . 2
O12 Er2 O1W 84.4(6) 3_565 .
O6 Er2 O1W 81.8(5) 2 .
O3 Er2 O1W 98.5(5) . .
O4 Er2 O1W 148.9(6) 2 .
O12 Er2 O2 76.8(3) 3_565 .
O6 Er2 O2 120.0(3) 2 .
O3 Er2 O2 80.2(2) . .
O4 Er2 O2 67.19(19) 2 .
O1W Er2 O2 143.8(6) . .
O12 Er2 O1 77.4(3) 3_565 .
O6 Er2 O1 145.6(3) 2 .
O3 Er2 O1 67.8(2) . .
O4 Er2 O1 128.4(3) 2 .
O1W Er2 O1 79.6(6) . .
O2 Er2 O1 66.4(4) . .
O12 Er2 O1 148.4(3) 3_565 2
O6 Er2 O1 77.5(3) 2 2
O3 Er2 O1 67.05(18) . 2
O4 Er2 O1 69.2(4) 2 2
O1W Er2 O1 83.0(7) . 2
O2 Er2 O1 127.5(3) . 2
O1 Er2 O1 128.0(5) . 2
O12 Er2 Er2 98.9(3) 3_565 4
O6 Er2 Er2 103.6(2) 2 4
O3 Er2 Er2 76.05(18) . 4
O4 Er2 Er2 33.41(12) 2 4
O1W Er2 Er2 174.3(4) . 4
O2 Er2 Er2 34.24(14) . 4
O1 Er2 Er2 96.5(3) . 4
O1 Er2 Er2 96.4(3) 2 4
O12 Er2 Er2 168.9(3) 3_565 2
O6 Er2 Er2 112.35(19) 2 2
O3 Er2 Er2 32.81(7) . 2
O4 Er2 Er2 78.88(16) 2 2
O1W Er2 Er2 86.2(5) . 2
O2 Er2 Er2 107.90(17) . 2
O1 Er2 Er2 95.1(2) . 2
O1 Er2 Er2 34.91(19) 2 2
Er2 Er2 Er2 90.0 4 2
O12 Er2 Er2 113.0(2) 3_565 3
O6 Er2 Er2 164.7(2) 2 3
O3 Er2 Er2 32.81(7) . 3
O4 Er2 Er2 110.50(14) 2 3
O1W Er2 Er2 84.4(4) . 3
O2 Er2 Er2 75.3(2) . 3
O1 Er2 Er2 35.6(2) . 3
O1 Er2 Er2 94.4(2) 2 3
Er2 Er2 Er2 90.0 4 3
Er2 Er2 Er2 60.0 2 3
O11 Er3 O11 120.6(5) 11_564 8_566
O11 Er3 O10 152.2(3) 11_564 7_556
O11 Er3 O10 76.0(3) 8_566 7_556
O11 Er3 O10 76.0(3) 11_564 10_554
O11 Er3 O10 152.2(3) 8_566 10_554
O10 Er3 O10 80.8(4) 7_556 10_554
O11 Er3 O8 78.8(2) 11_564 .
O11 Er3 O8 78.8(2) 8_566 .
O10 Er3 O8 128.4(2) 7_556 .
O10 Er3 O8 128.4(2) 10_554 .
O11 Er3 O2W 111.5(2) 11_564 .
O11 Er3 O2W 111.5(2) 8_566 .
O10 Er3 O2W 77.7(4) 7_556 .
O10 Er3 O2W 77.7(4) 10_554 .
O8 Er3 O2W 70.9(4) . .
O11 Er3 O7 80.39(18) 11_564 .
O11 Er3 O7 80.39(18) 8_566 .
O10 Er3 O7 81.0(2) 7_556 .
O10 Er3 O7 81.0(2) 10_554 .
O8 Er3 O7 137.2(2) . .
O2W Er3 O7 151.9(4) . .
C6 C1 C2 118.5(8) . .
C6 C1 C7 119.9(8) . .
C2 C1 C7 121.6(8) . .
C1 C2 C3 120.9(8) . .
C1 C2 H2A 119.6 . .
C3 C2 H2A 119.6 . .
C4 C3 C2 118.6(7) . .
C4 C3 C13 121.1(8) . .
C2 C3 C13 120.3(8) . .
C3 C4 C5 121.9(8) . .
C3 C4 H4A 119.0 . .
C5 C4 H4A 119.0 . .
C4 C5 C6 117.1(8) . .
C4 C5 C19 120.5(8) . .
C6 C5 C19 122.3(8) . .
C1 C6 C5 123.0(7) . .
C1 C6 H6A 118.5 . .
C5 C6 H6A 118.5 . .
C8 C7 C12 120.3(8) . .
C8 C7 C1 118.8(8) . .
C12 C7 C1 120.7(7) . .
C9 C8 C7 119.5(9) . .
C9 C8 H8A 120.2 . .
C7 C8 H8A 120.2 . .
C8 C9 C10 121.3(9) . .
C8 C9 H9A 119.4 . .
C10 C9 H9A 119.4 . .
C11 C10 C9 118.5(8) . .
C11 C10 C25 120.9(8) . .
C9 C10 C25 120.6(8) . .
C12 C11 C10 120.1(8) . .
C12 C11 H11A 120.0 . .
C10 C11 H11A 120.0 . .
C11 C12 C7 120.2(8) . .
C11 C12 H12A 119.9 . .
C7 C12 H12A 119.9 . .
C14 C13 C18 120.7(8) . .
C14 C13 C3 122.0(9) . .
C18 C13 C3 117.2(9) . .
C13 C14 C15 119.7(10) . .
C13 C14 H14A 120.1 . .
C15 C14 H14A 120.1 . .
C16 C15 C14 121.0(9) . .
C16 C15 H15A 119.5 . .
C14 C15 H15A 119.5 . .
C17 C16 C15 118.8(8) . .
C17 C16 C26 121.0(9) . .
C15 C16 C26 120.1(8) . .
C16 C17 C18 123.1(10) . .
C16 C17 H17A 118.4 . .
C18 C17 H17A 118.4 . .
C17 C18 C13 116.4(9) . .
C17 C18 H18A 121.8 . .
C13 C18 H18A 121.8 . .
C20 C19 C24 119.1(8) . .
C20 C19 C5 120.3(9) . .
C24 C19 C5 120.5(9) . .
C19 C20 C21 122.6(10) . .
C19 C20 H20A 118.7 . .
C21 C20 H20A 118.7 . .
C20 C21 C22 118.4(9) . .
C20 C21 H21A 120.8 . .
C22 C21 H21A 120.8 . .
C23 C22 C21 119.1(8) . .
C23 C22 C27 122.3(8) . .
C21 C22 C27 118.5(8) . .
C24 C23 C22 121.0(9) . .
C24 C23 H23A 119.5 . .
C22 C23 H23A 119.5 . .
C23 C24 C19 119.5(9) . .
C23 C24 H24A 120.3 . .
C19 C24 H24A 120.3 . .
O6 C25 O5 125.3(8) . .
O6 C25 C10 116.6(8) . .
O5 C25 C10 118.1(8) . .
O11 C26 O10 124.2(8) . .
O11 C26 C16 119.1(9) . .
O10 C26 C16 116.7(9) . .
O12 C27 O13 126.6(8) . .
O12 C27 C22 114.4(8) . .
O13 C27 C22 118.9(8) . .
O9 C28 O8 130.9(12) . .
O9 C28 H28 114.5 . .
O8 C28 H28 114.5 . .
Er2 O1 Er2 109.4(3) . 3
Er2 O1 Er1 105.7(4) . .
Er2 O1 Er1 103.9(4) 3 .
Er1 O2 Er2 123.72(16) . 4
Er1 O2 Er2 123.72(16) . .
Er2 O2 Er2 111.5(3) 4 .
Er2 O3 Er2 114.38(14) 3 2
Er2 O3 Er2 114.38(14) 3 .
Er2 O3 Er2 114.38(14) 2 .
Er2 O4 Er2 113.2(2) 6 3
Er2 O4 Er1 121.52(15) 6 .
Er2 O4 Er1 121.52(15) 3 .
C25 O5 Er1 143.2(6) . .
C25 O6 Er2 137.6(6) . 3
Er3 O7 Er3 120.0 3_565 2_665
Er3 O7 Er3 120.0 3_565 .
Er3 O7 Er3 120.0 2_665 .
C28 O8 Er3 145.2(8) . .
C28 O9 Er1 124.3(8) . .
C26 O10 Er3 137.9(6) . 7_556
C26 O11 Er3 132.3(7) . 8_666
C27 O12 Er2 141.9(7) . 2_665
C27 O13 Er1 136.3(5) . 2_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Er1 O5 2.257(6) 4
Er1 O5 2.257(6) .
Er1 O2 2.273(7) .
Er1 O13 2.318(5) 6_565
Er1 O13 2.318(5) 3_565
Er1 O4 2.325(6) .
Er1 O9 2.598(8) .
Er1 O1 2.736(15) 4
Er1 O1 2.736(15) .
Er2 O12 2.254(7) 3_565
Er2 O6 2.269(6) 2
Er2 O3 2.2797(18) .
Er2 O4 2.288(3) 2
Er2 O1W 2.290(13) .
Er2 O2 2.310(4) .
Er2 O1 2.326(8) .
Er2 O1 2.368(9) 2
Er2 Er2 3.8200(8) 4
Er2 Er2 3.8320(6) 2
Er2 Er2 3.8321(6) 3
Er3 O11 2.250(6) 11_564
Er3 O11 2.250(6) 8_566
Er3 O10 2.260(7) 7_556
Er3 O10 2.260(7) 10_554
Er3 O8 2.281(10) .
Er3 O2W 2.307(11) .
Er3 O7 2.3726(4) .
C1 C6 1.351(13) .
C1 C2 1.398(12) .
C1 C7 1.512(12) .
C2 C3 1.415(12) .
C2 H2A 0.9300 .
C3 C4 1.373(13) .
C3 C13 1.517(11) .
C4 C5 1.395(12) .
C4 H4A 0.9300 .
C5 C6 1.415(13) .
C5 C19 1.477(11) .
C6 H6A 0.9300 .
C7 C8 1.381(13) .
C7 C12 1.390(13) .
C8 C9 1.373(14) .
C8 H8A 0.9300 .
C9 C10 1.410(13) .
C9 H9A 0.9300 .
C10 C11 1.391(12) .
C10 C25 1.497(11) .
C11 C12 1.388(12) .
C11 H11A 0.9300 .
C12 H12A 0.9300 .
C13 C14 1.354(15) .
C13 C18 1.411(14) .
C14 C15 1.401(13) .
C14 H14A 0.9300 .
C15 C16 1.361(14) .
C15 H15A 0.9300 .
C16 C17 1.345(14) .
C16 C26 1.480(11) .
C17 C18 1.409(12) .
C17 H17A 0.9300 .
C18 H18A 0.9300 .
C19 C20 1.362(15) .
C19 C24 1.408(15) .
C20 C21 1.388(13) .
C20 H20A 0.9300 .
C21 C22 1.406(13) .
C21 H21A 0.9300 .
C22 C23 1.400(12) .
C22 C27 1.497(11) .
C23 C24 1.381(12) .
C23 H23A 0.9300 .
C24 H24A 0.9300 .
C25 O6 1.260(12) .
C25 O5 1.261(11) .
C26 O11 1.264(12) .
C26 O10 1.271(12) .
C27 O12 1.239(12) .
C27 O13 1.259(11) .
C28 O9 1.218(14) .
C28 O8 1.254(13) .
C28 H28 0.9300 .
O1 Er2 2.368(9) 3
O2 Er2 2.310(4) 4
O3 Er2 2.2797(18) 3
O3 Er2 2.2797(18) 2
O4 Er2 2.288(3) 6
O4 Er2 2.288(3) 3
O6 Er2 2.269(6) 3
O7 Er3 2.3725(4) 3_565
O7 Er3 2.3726(5) 2_665
O10 Er3 2.260(7) 7_556
O11 Er3 2.250(6) 8_666
O12 Er2 2.254(7) 2_665
O13 Er1 2.318(5) 2_665
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 -0.143 -0.118 -0.010 6137 933 ' '
