#------------------------------------------------------------------------------
#$Date: 2019-11-23 05:03:33 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232185 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/71/4347146.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_4347146
loop_
_publ_author_name
'Wang, Suna'
'Cao, Tingting'
'Yan, Hui'
'Li, Yunwu'
'Lu, Jing'
'Ma, Ranran'
'Li, Dacheng'
'Dou, Jianmin'
'Bai, Junfeng'
_publ_section_title
;
 Functionalization of Microporous Lanthanide-Based Metal-Organic
 Frameworks by Dicarboxylate Ligands with Methyl-Substituted
 Thieno[2,3-b]thiophene Groups: Sensing Activities and Magnetic
 Properties.
;
_journal_issue                   11
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5139
_journal_page_last               5151
_journal_paper_doi               10.1021/acs.inorgchem.5b02801
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C16.5 H17.5 Er N0.5 O9 S3'
_chemical_formula_weight         630.27
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 122.972(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.3205(9)
_cell_length_b                   12.2748(3)
_cell_length_c                   19.6085(7)
_cell_measurement_reflns_used    3239
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.52
_cell_volume                     5314.7(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0389
_diffrn_reflns_av_sigmaI/netI    0.0578
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9861
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.53
_exptl_absorpt_coefficient_mu    3.422
_exptl_absorpt_correction_T_max  0.4584
_exptl_absorpt_correction_T_min  0.4266
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2264
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.27
_platon_squeeze_details
;
;
_refine_diff_density_max         2.119
_refine_diff_density_min         -0.857
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     341
_refine_ls_number_reflns         4690
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0385
_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)+(0.0458P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0945
_refine_ls_wR_factor_ref         0.1009
_reflns_number_gt                3671
_reflns_number_total             4690
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b02801_si_004.cif
_cod_data_source_block           1424434
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' 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_sg_symbol_H-M      'C2/c  '
_cod_original_formula_sum        'C16.5 H17.5 N0.5 Er O9 S3'
_cod_database_code               4347146
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er -0.000637(11) 0.52458(2) 0.125988(15) 0.02892(12) Uani 1 1 d . . .
O1 O 0.06098(19) 0.4230(4) 0.1030(3) 0.0560(14) Uani 1 1 d . . .
O2 O 0.04844(19) 0.3725(4) -0.0121(2) 0.0428(11) Uani 1 1 d . . .
O3 O 0.40078(18) 0.0597(4) 0.2512(2) 0.0402(11) Uani 1 1 d . . .
O4 O 0.42225(19) 0.1438(4) 0.3621(2) 0.0470(12) Uani 1 1 d . . .
O5 O -0.0099(2) 0.6748(3) 0.1873(2) 0.0389(11) Uani 1 1 d . . .
O6 O 0.0121(2) 1.3796(4) 0.2049(3) 0.0632(15) Uani 1 1 d . . .
O7 O -0.0968(2) 0.5130(4) 0.1106(3) 0.0474(12) Uani 1 1 d . . .
H7B H -0.1151 0.5611 0.1209 0.057 Uiso 1 1 d R . .
H7C H -0.0796 0.4840 0.1575 0.057 Uiso 1 1 d R . .
O8 O -0.06799(19) 0.3961(4) 0.0181(3) 0.0528(13) Uani 1 1 d . . .
H8B H -0.0587 0.3438 -0.0016 0.063 Uiso 1 1 d R . .
H8C H -0.0813 0.4325 -0.0253 0.063 Uiso 1 1 d R . .
S1 S 0.1809(3) 0.3531(7) 0.2168(4) 0.0706(19) Uani 0.766(16) 1 d P A 1
S2 S 0.3120(3) 0.2534(7) 0.3099(4) 0.0687(19) Uani 0.766(16) 1 d P A 1
S3 S 0.0056(5) 0.9043(7) 0.1759(5) 0.0395(16) Uani 0.50 1 d P . .
S4 S 0.0101(8) 1.1574(11) 0.1843(9) 0.047(3) Uani 0.50 1 d P . .
S1' S 0.1537(5) 0.2496(11) 0.0425(8) 0.052(5) Uani 0.234(16) 1 d P A 2
S2' S 0.2819(6) 0.1438(14) 0.1364(9) 0.069(5) Uani 0.234(16) 1 d P A 2
C1 C 0.0774(3) 0.3767(5) 0.0621(4) 0.0371(15) Uani 1 1 d . A .
C2 C 0.3858(3) 0.1237(5) 0.2873(4) 0.0383(15) Uani 1 1 d . . .
C3 C 0.1369(3) 0.3240(6) 0.1093(4) 0.0419(16) Uani 1 1 d . . .
C4 C 0.1679(6) 0.2596(11) 0.0874(10) 0.050(3) Uani 0.766(16) 1 d P A 1
C5 C 0.2272(3) 0.2281(7) 0.1475(5) 0.066(2) Uani 1 1 d . . .
C6 C 0.2386(3) 0.2742(7) 0.2218(5) 0.072(3) Uani 1 1 d . A .
C7 C 0.3264(3) 0.1718(6) 0.2471(4) 0.0469(18) Uani 1 1 d . . .
C8 C 0.2790(7) 0.1684(14) 0.1680(10) 0.057(4) Uani 0.766(16) 1 d P A 1
C9 C 0.1441(7) 0.2225(14) 0.0059(9) 0.049(4) Uani 0.766(16) 1 d P A 1
H9A H 0.1223 0.1557 -0.0032 0.073 Uiso 0.766(16) 1 calc PR A 1
H9B H 0.1768 0.2102 -0.0014 0.073 Uiso 0.766(16) 1 calc PR A 1
H9C H 0.1173 0.2766 -0.0320 0.073 Uiso 0.766(16) 1 calc PR A 1
C10 C 0.2782(9) 0.1083(18) 0.1059(11) 0.071(5) Uani 0.766(16) 1 d P A 1
H10D H 0.2953 0.1516 0.0824 0.106 Uiso 0.766(16) 1 calc PR A 1
H10E H 0.2372 0.0896 0.0646 0.106 Uiso 0.766(16) 1 calc PR A 1
H10F H 0.3016 0.0430 0.1285 0.106 Uiso 0.766(16) 1 calc PR A 1
C4' C 0.182(4) 0.329(7) 0.193(5) 0.062(17) Uani 0.234(16) 1 d P A 2
C8' C 0.299(4) 0.234(8) 0.279(4) 0.064(18) Uani 0.234(16) 1 d P A 2
C9' C 0.1755(18) 0.388(4) 0.255(3) 0.070(11) Uani 0.234(16) 1 d P A 2
H9'1 H 0.1875 0.4625 0.2582 0.105 Uiso 0.234(16) 1 calc PR A 2
H9'2 H 0.2009 0.3539 0.3072 0.105 Uiso 0.234(16) 1 calc PR A 2
H9'3 H 0.1341 0.3851 0.2398 0.105 Uiso 0.234(16) 1 calc PR A 2
C10' C 0.3162(17) 0.276(4) 0.360(3) 0.074(12) Uani 0.234(16) 1 d P A 2
H10A H 0.3385 0.2209 0.4010 0.111 Uiso 0.234(16) 1 calc PR A 2
H10B H 0.2802 0.2937 0.3592 0.111 Uiso 0.234(16) 1 calc PR A 2
H10C H 0.3408 0.3397 0.3734 0.111 Uiso 0.234(16) 1 calc PR A 2
C11 C 0.0000 0.7217(6) 0.2500 0.0295(19) Uani 1 2 d S . .
C12 C 0.0000 1.3332(8) 0.2500 0.051(3) Uani 1 2 d S . .
C13 C 0.0000 0.8416(6) 0.2500 0.031(2) Uani 1 2 d S . .
C14 C -0.0061(17) 0.917(3) 0.2984(17) 0.035(5) Uani 0.50 1 d P . .
C15 C -0.004(10) 1.029(14) 0.286(13) 0.034(17) Uani 0.50 1 d P . .
C16 C 0.003(9) 1.028(12) 0.219(13) 0.04(3) Uani 0.50 1 d P . .
C17 C 0.0000 1.2132(7) 0.2500 0.041(2) Uani 1 2 d S . .
C18 C -0.004(3) 1.140(4) 0.302(3) 0.041(8) Uani 0.50 1 d P . .
C19 C -0.0126(6) 0.8855(11) 0.3677(8) 0.039(3) Uani 0.50 1 d P . .
H19A H -0.0119 0.8074 0.3715 0.059 Uiso 0.50 1 d PR . .
H19B H -0.0505 0.9124 0.3570 0.059 Uiso 0.50 1 d PR . .
H19C H 0.0199 0.9154 0.4180 0.059 Uiso 0.50 1 d PR . .
C20 C -0.0125(7) 1.1585(11) 0.3720(8) 0.046(4) Uani 0.50 1 d P . .
H20A H 0.0210 1.1271 0.4207 0.070 Uiso 0.50 1 d PR . .
H20B H -0.0496 1.1263 0.3608 0.070 Uiso 0.50 1 d PR . .
H20C H -0.0136 1.2356 0.3793 0.070 Uiso 0.50 1 d PR . .
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'
S S 0.1246 0.1234 '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
O6 Er1 O2 155.80(17) 1_545 5_565
O6 Er1 O1 81.2(2) 1_545 .
O2 Er1 O1 100.59(17) 5_565 .
O6 Er1 O5 107.09(18) 1_545 .
O2 Er1 O5 84.70(14) 5_565 .
O1 Er1 O5 146.87(16) . .
O6 Er1 O7 78.00(17) 1_545 .
O2 Er1 O7 85.79(16) 5_565 .
O1 Er1 O7 139.79(16) . .
O5 Er1 O7 72.84(15) . .
O6 Er1 O4 127.21(16) 1_545 4
O2 Er1 O4 75.28(15) 5_565 4
O1 Er1 O4 71.97(18) . 4
O5 Er1 O4 77.99(15) . 4
O7 Er1 O4 146.47(15) . 4
O6 Er1 O3 77.60(16) 1_545 4
O2 Er1 O3 126.53(15) 5_565 4
O1 Er1 O3 78.01(14) . 4
O5 Er1 O3 72.88(15) . 4
O7 Er1 O3 129.19(15) . 4
O4 Er1 O3 53.13(14) 4 4
O6 Er1 O8 81.52(17) 1_545 .
O2 Er1 O8 75.82(16) 5_565 .
O1 Er1 O8 74.66(15) . .
O5 Er1 O8 137.57(15) . .
O7 Er1 O8 68.50(15) . .
O4 Er1 O8 130.24(15) 4 .
O3 Er1 O8 147.72(16) 4 .
O6 Er1 C2 102.49(18) 1_545 4
O2 Er1 C2 101.10(18) 5_565 4
O1 Er1 C2 73.14(18) . 4
O5 Er1 C2 73.74(17) . 4
O7 Er1 C2 145.04(16) . 4
O4 Er1 C2 26.65(15) 4 4
O3 Er1 C2 26.48(15) 4 4
O8 Er1 C2 146.46(17) . 4
O6 Er1 H7C 60.8 1_545 .
O2 Er1 H7C 105.2 5_565 .
O1 Er1 H7C 135.4 . .
O5 Er1 H7C 72.1 . .
O7 Er1 H7C 19.7 . .
O4 Er1 H7C 149.8 4 .
O3 Er1 H7C 112.4 4 .
O8 Er1 H7C 77.2 . .
C2 Er1 H7C 134.1 4 .
C1 O1 Er1 156.6(4) . .
C1 O2 Er1 143.5(4) . 5_565
C2 O3 Er1 93.1(3) . 4_545
C2 O4 Er1 93.6(4) . 4_545
C11 O5 Er1 149.8(4) . .
C12 O6 Er1 148.8(5) . 1_565
Er1 O7 H7B 128.7 . .
Er1 O7 H7C 89.1 . .
H7B O7 H7C 94.1 . .
Er1 O8 H8B 128.7 . .
Er1 O8 H8C 103.7 . .
H8B O8 H8C 90.4 . .
C6 S1 C3 86.7(4) . .
C6 S2 C7 86.3(4) . .
C14 S3 C19 169(6) 2 2
C14 S3 C15 46(9) 2 2
C19 S3 C15 130(7) 2 2
C19 S3 C13 139.7(10) 2 .
C15 S3 C13 90(7) 2 .
C19 S3 C16 134(7) 2 .
C13 S3 C16 86(6) . .
C18 S4 C20 147(10) 2 2
C18 S4 C17 56(10) 2 .
C20 S4 C17 153.3(13) 2 .
C20 S4 C15 114(7) 2 2
C17 S4 C15 92(7) . 2
C20 S4 C16 117(7) 2 .
C17 S4 C16 88(7) . .
C3 S1' C5 78.3(6) . .
C7 S2' C5 78.3(6) . .
O2 C1 O1 125.4(6) . .
O2 C1 C3 119.6(6) . .
O1 C1 C3 115.1(6) . .
O3 C2 O4 120.1(5) . .
O3 C2 C7 121.9(6) . .
O4 C2 C7 117.9(6) . .
O3 C2 Er1 60.4(3) . 4_545
O4 C2 Er1 59.7(3) . 4_545
C7 C2 Er1 176.1(5) . 4_545
C4 C3 C4' 98(3) . .
C4 C3 C1 132.4(8) . .
C4 C3 S1 111.7(8) . .
C1 C3 S1 115.8(5) . .
C1 C3 S1' 111.0(6) . .
S1 C3 S1' 132.9(6) . .
C3 C4 C5 118.5(12) . .
C3 C4 C9 124.1(13) . .
C5 C4 C9 117.4(14) . .
C8 C5 C4 148.0(13) . .
C8 C5 C6 106.4(9) . .
C4 C5 C6 105.5(9) . .
C4 C5 S2' 128.7(9) . .
C6 C5 S2' 125.8(7) . .
C8 C5 S1' 129.2(10) . .
C6 C5 S1' 124.4(7) . .
S2' C5 S1' 109.7(7) . .
C5 C6 C8' 101(3) . .
C5 C6 C4' 101(3) . .
C8' C6 C4' 158(4) . .
C5 C6 S1 117.6(6) . .
C8' C6 S1 141(3) . .
C5 C6 S2 116.6(6) . .
C4' C6 S2 142(3) . .
S1 C6 S2 125.7(6) . .
C8 C7 C8' 99(3) . .
C8 C7 C2 131.3(9) . .
C8' C7 C2 130(3) . .
C8 C7 S2 113.4(8) . .
C2 C7 S2 115.3(5) . .
C8' C7 S2' 118(3) . .
C2 C7 S2' 111.8(6) . .
S2 C7 S2' 132.7(6) . .
C7 C8 C5 117.1(13) . .
C7 C8 C10 124.8(17) . .
C5 C8 C10 118.1(17) . .
C3 C4' C6 117(4) . .
C3 C4' C9' 125(7) . .
C6 C4' C9' 117(6) . .
C7 C8' C6 116(4) . .
C7 C8' C10' 137(7) . .
C6 C8' C10' 106(6) . .
C4' C9' H9'1 109.5 . .
C4' C9' H9'2 109.5 . .
H9'1 C9' H9'2 109.5 . .
C4' C9' H9'3 109.5 . .
H9'1 C9' H9'3 109.5 . .
H9'2 C9' H9'3 109.5 . .
C8' C10' H10A 109.5 . .
C8' C10' H10B 109.5 . .
H10A C10' H10B 109.5 . .
C8' C10' H10C 109.5 . .
H10A C10' H10C 109.5 . .
H10B C10' H10C 109.5 . .
O5 C11 O5 125.1(7) . 2
O5 C11 C13 117.4(4) . .
O5 C11 C13 117.4(4) 2 .
O6 C12 O6 124.9(10) 2 .
O6 C12 C17 117.5(5) 2 .
O6 C12 C17 117.5(5) . .
C14 C13 C14 97(2) . 2
C14 C13 C11 131.5(10) . .
C14 C13 C11 131.5(10) 2 .
C11 C13 S3 116.6(3) . 2
C14 C13 S3 111.9(10) . .
C11 C13 S3 116.6(3) . .
S3 C13 S3 126.8(7) 2 .
S3 C14 C13 121(6) 2 .
S3 C14 C15 118(10) 2 .
C13 C14 C15 120(9) . .
S3 C14 C16 123(10) 2 2
C13 C14 C16 115(9) . 2
C13 C14 C19 124(2) . .
C15 C14 C19 116(9) . .
C16 C14 C19 121(9) 2 .
C14 C15 C18 156(10) . .
C14 C15 C16 101(10) . .
C18 C15 C16 103(10) . .
C14 C15 C15 101(9) . 2
C18 C15 C15 103(10) . 2
C18 C15 S3 140(10) . 2
C16 C15 S3 117(10) . 2
C15 C15 S3 117(7) 2 2
C14 C15 S4 145(10) . 2
C16 C15 S4 113(10) . 2
C15 C15 S4 113(7) 2 2
S3 C15 S4 130(10) 2 2
C16 C16 C14 106(9) 2 2
C15 C16 C14 106(10) . 2
C16 C16 C18 108(9) 2 2
C15 C16 C18 107(10) . 2
C14 C16 C18 146(10) 2 2
C16 C16 S3 120(6) 2 .
C15 C16 S3 121(10) . .
C18 C16 S3 132(10) 2 .
C16 C16 S4 117(7) 2 .
C15 C16 S4 117(10) . .
C14 C16 S4 137(10) 2 .
S3 C16 S4 123(10) . .
C18 C17 C18 101(3) . 2
C18 C17 C12 129.7(15) . .
C18 C17 C12 129.7(15) 2 .
C12 C17 S4 115.3(5) . .
C18 C17 S4 114.9(13) 2 2
C12 C17 S4 115.3(5) . 2
S4 C17 S4 129.4(10) . 2
S4 C18 C15 132(10) 2 .
S4 C18 C17 109(10) 2 .
C15 C18 C17 117(10) . .
S4 C18 C16 137(10) 2 2
C17 C18 C16 112(9) . 2
C15 C18 C20 112(10) . .
C17 C18 C20 132(3) . .
C16 C18 C20 116(9) 2 .
S3 C19 H19A 107.1 2 .
C14 C19 H19A 108.5 . .
S3 C19 H19B 113.0 2 .
C14 C19 H19B 109.3 . .
H19A C19 H19B 109.5 . .
S3 C19 H19C 108.3 2 .
C14 C19 H19C 110.7 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
S4 C20 H20A 116.8 2 .
C18 C20 H20A 109.5 . .
S4 C20 H20B 111.0 2 .
C18 C20 H20B 110.8 . .
H20A C20 H20B 109.5 . .
S4 C20 H20C 100.2 2 .
C18 C20 H20C 108.1 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Er1 O6 2.259(5) 1_545
Er1 O2 2.261(4) 5_565
Er1 O1 2.277(4) .
Er1 O5 2.286(4) .
Er1 O7 2.386(5) .
Er1 O4 2.434(4) 4
Er1 O3 2.450(4) 4
Er1 O8 2.454(4) .
Er1 C2 2.813(6) 4
Er1 H7C 2.5200 .
O1 C1 1.237(7) .
O2 C1 1.221(7) .
O2 Er1 2.261(4) 5_565
O3 C2 1.256(7) .
O3 Er1 2.450(4) 4_545
O4 C2 1.265(7) .
O4 Er1 2.434(4) 4_545
O5 C11 1.249(5) .
O6 C12 1.232(6) .
O6 Er1 2.259(5) 1_565
O7 H7B 0.8507 .
O7 H7C 0.8506 .
O8 H8B 0.8504 .
O8 H8C 0.8504 .
S1 C6 1.758(10) .
S1 C3 1.804(8) .
S2 C6 1.775(10) .
S2 C7 1.780(9) .
S3 C14 0.52(2) 2
S3 C19 0.996(14) 2
S3 C15 1.71(19) 2
S3 C13 1.719(8) .
S3 C16 1.76(18) .
S4 C18 0.43(4) 2
S4 C20 1.14(2) 2
S4 C17 1.603(13) .
S4 C15 1.72(17) 2
S4 C16 1.78(16) .
S1' C3 1.837(12) .
S1' C5 1.926(14) .
S2' C7 1.853(15) .
S2' C5 1.881(16) .
C1 C3 1.466(8) .
C2 C7 1.440(8) .
C2 Er1 2.813(6) 4_545
C3 C4 1.362(15) .
C3 C4' 1.41(8) .
C4 C5 1.403(15) .
C4 C9 1.44(3) .
C5 C8 1.401(17) .
C5 C6 1.433(11) .
C6 C8' 1.45(9) .
C6 C4' 1.45(9) .
C7 C8 1.363(17) .
C7 C8' 1.41(8) .
C8 C10 1.41(3) .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 H10D 0.9600 .
C10 H10E 0.9600 .
C10 H10F 0.9600 .
C4' C9' 1.49(8) .
C8' C10' 1.49(8) .
C9' H9'1 0.9600 .
C9' H9'2 0.9600 .
C9' H9'3 0.9600 .
C10' H10A 0.9600 .
C10' H10B 0.9600 .
C10' H10C 0.9600 .
C11 O5 1.249(5) 2
C11 C13 1.471(10) .
C12 O6 1.232(6) 2
C12 C17 1.473(12) .
C13 C14 1.39(4) .
C13 C14 1.39(4) 2
C13 S3 1.719(8) 2
C14 S3 0.52(2) 2
C14 C15 1.40(18) .
C14 C16 1.42(17) 2
C14 C19 1.510(18) .
C15 C16 0.1(4) 2
C15 C18 1.40(17) .
C15 C16 1.41(2) .
C15 C15 1.5(4) 2
C15 S3 1.71(19) 2
C15 S4 1.72(17) 2
C16 C15 0.1(4) 2
C16 C16 1.3(4) 2
C16 C14 1.42(16) 2
C16 C18 1.44(16) 2
C17 C18 1.41(6) .
C17 C18 1.41(6) 2
C17 S4 1.603(13) 2
C18 S4 0.43(4) 2
C18 C16 1.44(16) 2
C18 C20 1.52(3) .
C19 S3 0.996(14) 2
C19 H19A 0.9601 .
C19 H19B 0.9601 .
C19 H19C 0.9599 .
C20 S4 1.14(2) 2
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
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
O6 Er1 O1 C1 129.2(13) 1_545 .
O2 Er1 O1 C1 -26.3(13) 5_565 .
O5 Er1 O1 C1 -122.9(11) . .
O7 Er1 O1 C1 69.7(13) . .
O4 Er1 O1 C1 -96.9(13) 4 .
O3 Er1 O1 C1 -151.7(13) 4 .
O8 Er1 O1 C1 45.6(12) . .
C2 Er1 O1 C1 -124.8(13) 4 .
O6 Er1 O5 C11 24.3(7) 1_545 .
O2 Er1 O5 C11 -177.3(6) 5_565 .
O1 Er1 O5 C11 -76.1(7) . .
O7 Er1 O5 C11 95.4(6) . .
O4 Er1 O5 C11 -101.3(6) 4 .
O3 Er1 O5 C11 -46.5(6) 4 .
O8 Er1 O5 C11 120.4(6) . .
C2 Er1 O5 C11 -74.1(6) 4 .
Er1 O2 C1 O1 54.1(11) 5_565 .
Er1 O2 C1 C3 -125.8(6) 5_565 .
Er1 O1 C1 O2 -3.0(17) . .
Er1 O1 C1 C3 176.9(9) . .
Er1 O3 C2 O4 0.3(6) 4_545 .
Er1 O3 C2 C7 -176.4(6) 4_545 .
Er1 O4 C2 O3 -0.3(6) 4_545 .
Er1 O4 C2 C7 176.5(6) 4_545 .
O2 C1 C3 C4 -5.7(14) . .
O1 C1 C3 C4 174.4(10) . .
O2 C1 C3 C4' 171(5) . .
O1 C1 C3 C4' -9(5) . .
O2 C1 C3 S1 170.5(6) . .
O1 C1 C3 S1 -9.4(9) . .
O2 C1 C3 S1' -4.4(10) . .
O1 C1 C3 S1' 175.7(7) . .
C6 S1 C3 C4 0.3(9) . .
C6 S1 C3 C4' 5(17) . .
C6 S1 C3 C1 -176.7(6) . .
C6 S1 C3 S1' -3.2(11) . .
C5 S1' C3 C4 -5.5(19) . .
C5 S1' C3 C4' 1(5) . .
C5 S1' C3 C1 177.3(6) . .
C5 S1' C3 S1 3.5(11) . .
C4' C3 C4 C5 -2(4) . .
C1 C3 C4 C5 175.1(9) . .
S1 C3 C4 C5 -1.3(15) . .
S1' C3 C4 C5 172(3) . .
C4' C3 C4 C9 178(4) . .
C1 C3 C4 C9 -4(2) . .
S1 C3 C4 C9 179.5(14) . .
S1' C3 C4 C9 -7.6(17) . .
C3 C4 C5 C8 177.3(18) . .
C9 C4 C5 C8 -3(3) . .
C3 C4 C5 C6 1.7(15) . .
C9 C4 C5 C6 -179.0(14) . .
C3 C4 C5 S2' -178.3(11) . .
C9 C4 C5 S2' 1(2) . .
C3 C4 C5 S1' -171(3) . .
C9 C4 C5 S1' 8.2(18) . .
C7 S2' C5 C8 -6(3) . .
C7 S2' C5 C4 -179.2(11) . .
C7 S2' C5 C6 0.9(12) . .
C7 S2' C5 S1' 178.4(7) . .
C3 S1' C5 C8 178.0(12) . .
C3 S1' C5 C4 6(2) . .
C3 S1' C5 C6 -2.5(10) . .
C3 S1' C5 S2' 180.0(8) . .
C8 C5 C6 C8' 0(5) . .
C4 C5 C6 C8' 178(4) . .
S2' C5 C6 C8' -2(5) . .
S1' C5 C6 C8' -179(5) . .
C8 C5 C6 C4' -178(4) . .
C4 C5 C6 C4' 0(4) . .
S2' C5 C6 C4' 180(4) . .
S1' C5 C6 C4' 3(4) . .
C8 C5 C6 S1 -179.0(10) . .
C4 C5 C6 S1 -1.4(11) . .
S2' C5 C6 S1 178.5(9) . .
S1' C5 C6 S1 1.4(13) . .
C8 C5 C6 S2 4.9(12) . .
C4 C5 C6 S2 -177.5(9) . .
S2' C5 C6 S2 2.5(13) . .
S1' C5 C6 S2 -174.6(8) . .
C3 S1 C6 C5 0.7(9) . .
C3 S1 C6 C8' -178(7) . .
C3 S1 C6 C4' -4(14) . .
C3 S1 C6 S2 176.3(8) . .
C7 S2 C6 C5 -4.1(9) . .
C7 S2 C6 C8' 12(17) . .
C7 S2 C6 C4' -180(7) . .
C7 S2 C6 S1 -179.8(8) . .
O3 C2 C7 C8 -5.8(15) . .
O4 C2 C7 C8 177.5(12) . .
O3 C2 C7 C8' 171(6) . .
O4 C2 C7 C8' -5(6) . .
O3 C2 C7 S2 176.1(6) . .
O4 C2 C7 S2 -0.7(9) . .
O3 C2 C7 S2' -8.4(11) . .
O4 C2 C7 S2' 174.9(8) . .
C6 S2 C7 C8 2.1(11) . .
C6 S2 C7 C8' -14(18) . .
C6 S2 C7 C2 -179.5(6) . .
C6 S2 C7 S2' 6.1(12) . .
C5 S2' C7 C8 6(3) . .
C5 S2' C7 C8' 1(5) . .
C5 S2' C7 C2 -179.5(6) . .
C5 S2' C7 S2 -4.9(13) . .
C8' C7 C8 C5 4(5) . .
C2 C7 C8 C5 -177.8(9) . .
S2 C7 C8 C5 0.4(17) . .
S2' C7 C8 C5 -171(4) . .
C8' C7 C8 C10 -175(5) . .
C2 C7 C8 C10 3(3) . .
S2 C7 C8 C10 -179.0(18) . .
S2' C7 C8 C10 10(2) . .
C4 C5 C8 C7 -178.9(16) . .
C6 C5 C8 C7 -3.3(17) . .
S2' C5 C8 C7 171(4) . .
S1' C5 C8 C7 176.3(10) . .
C4 C5 C8 C10 1(4) . .
C6 C5 C8 C10 176.1(17) . .
S2' C5 C8 C10 -10(2) . .
S1' C5 C8 C10 -4(3) . .
C4 C3 C4' C6 2(7) . .
C1 C3 C4' C6 -175(3) . .
S1' C3 C4' C6 0(9) . .
C4 C3 C4' C9' -179(8) . .
C1 C3 C4' C9' 4(12) . .
S1 C3 C4' C9' 5(9) . .
S1' C3 C4' C9' 179(6) . .
C5 C6 C4' C3 -1(7) . .
C8' C6 C4' C3 -176(12) . .
S1 C6 C4' C3 175(21) . .
S2 C6 C4' C3 174.7(18) . .
C5 C6 C4' C9' 179(6) . .
S1 C6 C4' C9' -5(8) . .
S2 C6 C4' C9' -4(12) . .
C8 C7 C8' C6 -4(8) . .
C2 C7 C8' C6 178(3) . .
S2 C7 C8' C6 161(25) . .
S2' C7 C8' C6 -2(9) . .
C8 C7 C8' C10' 179(11) . .
C2 C7 C8' C10' 1(15) . .
S2 C7 C8' C10' -16(7) . .
S2' C7 C8' C10' -180(10) . .
C5 C6 C8' C7 3(8) . .
C4' C6 C8' C7 177(11) . .
S1 C6 C8' C7 -178.4(19) . .
S2 C6 C8' C7 -162(23) . .
C5 C6 C8' C10' -179(5) . .
C4' C6 C8' C10' -5(20) . .
S1 C6 C8' C10' 0(12) . .
S2 C6 C8' C10' 16(11) . .
Er1 O5 C11 O5 -23.8(5) . 2
Er1 O5 C11 C13 156.2(5) . .
Er1 O6 C12 O6 -31.3(6) 1_565 2
Er1 O6 C12 C17 148.7(6) 1_565 .
O5 C11 C13 C14 161(2) . .
O5 C11 C13 C14 -19(2) 2 .
O5 C11 C13 C14 -19(2) . 2
O5 C11 C13 C14 161(2) 2 2
O5 C11 C13 S3 164.1(5) . 2
O5 C11 C13 S3 -15.9(5) 2 2
O5 C11 C13 S3 -15.9(5) . .
O5 C11 C13 S3 164.1(5) 2 .
C14 S3 C13 C14 11(9) 2 .
C19 S3 C13 C14 175.2(16) 2 .
C15 S3 C13 C14 3(8) 2 .
C16 S3 C13 C14 3(7) . .
C19 S3 C13 C14 165(8) 2 2
C15 S3 C13 C14 -7(9) 2 2
C16 S3 C13 C14 -8(10) . 2
C14 S3 C13 C11 -172(7) 2 .
C19 S3 C13 C11 -7.0(18) 2 .
C15 S3 C13 C11 -179(7) 2 .
C16 S3 C13 C11 -180(7) . .
C14 S3 C13 S3 8(7) 2 2
C19 S3 C13 S3 173.0(18) 2 2
C15 S3 C13 S3 1(7) 2 2
C16 S3 C13 S3 0(7) . 2
C14 C13 C14 S3 -170(8) 2 2
C11 C13 C14 S3 10(8) . 2
S3 C13 C14 S3 -173(6) . 2
C14 C13 C14 C15 0(10) 2 .
C11 C13 C14 C15 180(10) . .
S3 C13 C14 C15 170(13) 2 .
S3 C13 C14 C15 -3(10) . .
C14 C13 C14 C16 -1(9) 2 2
C11 C13 C14 C16 179(9) . 2
S3 C13 C14 C16 169(14) 2 2
S3 C13 C14 C16 -4(10) . 2
C14 C13 C14 C19 -178(4) 2 .
C11 C13 C14 C19 2(4) . .
S3 C13 C14 C19 -8(4) 2 .
S3 C13 C14 C19 179(2) . .
S3 C14 C15 C18 -7(46) 2 .
C13 C14 C15 C18 -177(36) . .
C19 C14 C15 C18 1(45) . .
S3 C14 C15 C16 172(7) 2 .
C13 C14 C15 C16 2(7) . .
C19 C14 C15 C16 179(3) . .
S3 C14 C15 C15 171(15) 2 2
C13 C14 C15 C15 1(23) . 2
C19 C14 C15 C15 179(14) . 2
C13 C14 C15 S3 -170(13) . 2
C19 C14 C15 S3 8(4) . 2
S3 C14 C15 S4 -13(30) 2 2
C13 C14 C15 S4 177(20) . 2
C19 C14 C15 S4 -5(29) . 2
C14 C15 C16 C14 -2(3) . 2
C18 C15 C16 C14 177(18) . 2
S3 C15 C16 C14 0(2) 2 2
S4 C15 C16 C14 -179(17) 2 2
C14 C15 C16 C18 179(18) . 2
C18 C15 C16 C18 -1(5) . 2
S3 C15 C16 C18 -178(17) 2 2
S4 C15 C16 C18 2(3) 2 2
C14 C15 C16 S3 1(2) . .
C18 C15 C16 S3 -180(17) . .
S3 C15 C16 S3 3.1(19) 2 .
S4 C15 C16 S3 -177(15) 2 .
C14 C15 C16 S4 -178(16) . .
C18 C15 C16 S4 2(3) . .
S3 C15 C16 S4 -175(15) 2 .
S4 C15 C16 S4 5(2) 2 .
C14 S3 C16 C16 -9(19) 2 2
C19 S3 C16 C16 -174(19) 2 2
C13 S3 C16 C16 -1(25) . 2
C14 S3 C16 C15 -10(9) 2 .
C19 S3 C16 C14 -165(9) 2 2
C13 S3 C16 C14 8(10) . 2
C14 S3 C16 C18 172(26) 2 2
C13 S3 C16 C18 180(18) . 2
C14 S3 C16 S4 168(21) 2 .
C19 S3 C16 S4 3(19) 2 .
C13 S3 C16 S4 176(13) . .
C20 S4 C16 C16 -177(21) 2 2
C20 S4 C16 C14 10(23) 2 2
C17 S4 C16 C14 -178(20) . 2
C15 S4 C16 C14 -5(100) 2 2
C20 S4 C16 C18 -158(20) 2 2
C20 S4 C16 S3 6(16) 2 .
C17 S4 C16 S3 178(12) . .
O6 C12 C17 C18 -9(3) 2 .
O6 C12 C17 C18 171(3) . .
O6 C12 C17 C18 171(3) 2 2
O6 C12 C17 C18 -9(3) . 2
O6 C12 C17 S4 174.6(8) 2 .
O6 C12 C17 S4 -5.4(8) . .
O6 C12 C17 S4 -5.4(8) 2 2
O6 C12 C17 S4 174.6(8) . 2
C18 S4 C17 C18 14(14) 2 .
C20 S4 C17 C18 169(2) 2 .
C15 S4 C17 C18 4(8) 2 .
C16 S4 C17 C18 4(8) . .
C20 S4 C17 C18 156(15) 2 2
C15 S4 C17 C18 -10(13) 2 2
C16 S4 C17 C18 -10(13) . 2
C18 S4 C17 C12 -169(11) 2 .
C20 S4 C17 C12 -14(4) 2 .
C15 S4 C17 C12 -179(7) 2 .
C16 S4 C17 C12 -179(7) . .
C18 S4 C17 S4 11(11) 2 2
C20 S4 C17 S4 166(4) 2 2
C15 S4 C17 S4 1(7) 2 2
C16 S4 C17 S4 1(7) . 2
C16 C15 C18 S4 164(17) . 2
C15 C15 C18 S4 165(19) 2 2
C14 C15 C18 C17 -180(36) . .
C15 C15 C18 C17 2(23) 2 .
S3 C15 C18 C17 177(17) 2 .
C14 C15 C18 C20 -2(45) . .
C15 C15 C18 C20 180(15) 2 .
S3 C15 C18 C20 -5(26) 2 .
S4 C15 C18 C20 15(14) 2 .
C18 C17 C18 S4 -167(13) 2 2
C12 C17 C18 S4 13(13) . 2
S4 C17 C18 S4 -171(10) . 2
C18 C17 C18 C15 -1(10) 2 .
C12 C17 C18 C15 179(10) . .
S4 C17 C18 C15 -5(11) . .
S4 C17 C18 C15 166(18) 2 .
C18 C17 C18 C16 0(9) 2 2
C12 C17 C18 C16 -180(9) . 2
S4 C17 C18 C16 -4(10) . 2
S4 C17 C18 C16 167(17) 2 2
C18 C17 C18 C20 -178(7) 2 .
C12 C17 C18 C20 2(7) . .
S4 C17 C18 C20 178(3) . .
S4 C17 C18 C20 -11(6) 2 .
C15 C14 C19 S3 -110(32) . 2
C17 C18 C20 S4 26(14) . 2
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
1 0.250 0.250 0.500 415.1 51.8
2 0.250 -0.250 1.000 409.0 51.5
3 0.750 0.250 0.000 414.9 52.0
4 0.750 -0.250 0.500 409.2 51.2
