#------------------------------------------------------------------------------
#$Date: 2019-11-23 05:05:22 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232190 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/71/4347151.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_4347151
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            'C67.5 H56 Er4 N2.5 O28 S12'
_chemical_formula_weight         2404.49
_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                 98.111(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.1603(2)
_cell_length_b                   33.4072(7)
_cell_length_c                   42.2530(7)
_cell_measurement_reflns_used    68365
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.44
_cell_measurement_theta_min      2.40
_cell_volume                     18390.7(6)
_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  0.0619
_diffrn_reflns_av_sigmaI/netI    0.0647
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            57744
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    3.952
_exptl_absorpt_correction_T_max  0.6276
_exptl_absorpt_correction_T_min  0.3645
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             8928
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.608
_refine_diff_density_min         -1.445
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1112
_refine_ls_number_reflns         16252
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0448
_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)+(0.0486P)²+41.7880P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1039
_refine_ls_wR_factor_ref         0.1119
_reflns_number_gt                12748
_reflns_number_total             16252
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b02801_si_007.cif
_cod_data_source_block           1424437
_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_cell_volume        18390.6(6)
_cod_original_sg_symbol_H-M      'C2/c   '
_cod_database_code               4347151
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 0.60319(3) 0.680829(10) 0.118313(7) 0.02378(9) Uani 1 1 d . . .
Er2 Er 0.76954(2) 0.563457(10) 0.133810(7) 0.02166(9) Uani 1 1 d . . .
Er3 Er 0.84722(3) 0.431204(10) 0.104918(8) 0.02860(10) Uani 1 1 d . . .
Er4 Er 0.97964(3) 0.304149(10) 0.133974(7) 0.02289(9) Uani 1 1 d . . .
N1 N 1.0405(8) 0.6336(3) 0.1844(3) 0.097(4) Uani 1 1 d . . .
N2 N 0.7886(9) 0.4632(4) -0.0029(2) 0.091(3) Uani 1 1 d . . .
O1 O 0.7110(5) 0.59455(18) 0.17828(13) 0.0441(15) Uani 1 1 d . . .
O2 O 0.7099(4) 0.65666(17) 0.15914(12) 0.0385(14) Uani 1 1 d . . .
O3 O 0.5070(4) 0.69526(17) 0.34791(13) 0.0414(15) Uani 1 1 d . . .
O4 O 0.5419(4) 0.75628(17) 0.33072(13) 0.0405(14) Uani 1 1 d . . .
O5 O 0.7778(5) 0.61107(17) 0.09709(13) 0.0449(15) Uani 1 1 d . . .
O6 O 0.7008(5) 0.66726(17) 0.08073(13) 0.0462(16) Uani 1 1 d . . .
O7 O 1.0528(5) 0.60818(19) -0.07798(14) 0.0569(18) Uani 1 1 d . . .
O8 O 0.9713(6) 0.66355(19) -0.09292(15) 0.061(2) Uani 1 1 d . . .
O9 O 0.9182(4) 0.54131(18) 0.11830(15) 0.0480(16) Uani 1 1 d . . .
O10 O 0.9540(4) 0.48200(17) 0.10079(15) 0.0489(16) Uani 1 1 d . . .
O11 O 1.5925(4) 0.55933(17) 0.12524(15) 0.0462(15) Uani 1 1 d . . .
O12 O 1.5361(5) 0.62104(17) 0.11265(15) 0.0475(16) Uani 1 1 d . . .
O13 O 0.7826(5) 0.51369(17) 0.16922(12) 0.0422(14) Uani 1 1 d . . .
O14 O 0.7959(5) 0.45261(17) 0.15095(12) 0.0426(15) Uani 1 1 d . . .
O15 O 1.0184(5) 0.41671(18) 0.35535(13) 0.0467(15) Uani 1 1 d . . .
O16 O 0.9903(5) 0.35590(18) 0.33464(13) 0.0486(16) Uani 1 1 d . . .
O17 O 0.7150(5) 0.5251(2) 0.08930(15) 0.0575(18) Uani 1 1 d . . .
O18 O 0.6914(6) 0.4594(2) 0.08908(16) 0.070(2) Uani 1 1 d . . .
O19 O 0.4370(5) 0.75873(19) 0.09644(14) 0.0595(18) Uani 1 1 d . . .
O20 O 0.4910(5) 0.70377(19) 0.07659(13) 0.0507(16) Uani 1 1 d . . .
O21 O 0.7521(4) 0.37784(17) 0.11388(15) 0.0449(15) Uani 1 1 d . . .
O22 O 0.8155(4) 0.31893(18) 0.13065(17) 0.0548(18) Uani 1 1 d . . .
O23 O 0.1493(5) 0.29607(19) 0.14530(17) 0.0565(18) Uani 1 1 d . . .
O24 O 0.1910(4) 0.23713(18) 0.12708(14) 0.0499(16) Uani 1 1 d . . .
O25 O 0.9043(5) 0.59812(19) 0.16339(15) 0.0539(17) Uani 1 1 d . . .
O26 O 0.8132(6) 0.4396(3) 0.04823(19) 0.084(2) Uani 1 1 d . . .
S1 S 0.6565(2) 0.61046(8) 0.24060(5) 0.0525(6) Uani 1 1 d . . .
S2 S 0.5867(2) 0.64723(7) 0.30205(5) 0.0508(6) Uani 1 1 d . . .
S3 S 0.8784(2) 0.59321(7) 0.04296(5) 0.0471(6) Uani 1 1 d . . .
S4 S 0.9734(2) 0.59172(7) -0.02076(5) 0.0511(7) Uani 1 1 d . . .
S5 S 1.09916(17) 0.58215(6) 0.11019(7) 0.0493(6) Uani 1 1 d . . .
S6 S 1.32579(17) 0.61043(6) 0.11186(7) 0.0502(6) Uani 1 1 d . . .
S7 S 0.8503(6) 0.4994(2) 0.23583(16) 0.041(3) Uani 0.503(19) 1 d P A 1
S8 S 0.9287(7) 0.4650(3) 0.30351(18) 0.043(3) Uani 0.503(19) 1 d P A 1
S9 S 0.5480(19) 0.4513(5) 0.0341(5) 0.067(4) Uani 0.50 1 d P B 1
S10 S 0.3631(14) 0.7019(4) 0.0162(4) 0.064(3) Uani 0.50 1 d P C 1
S11 S 0.63183(19) 0.27670(7) 0.13305(9) 0.0722(9) Uani 1 1 d . . .
S12 S 0.40838(19) 0.24656(7) 0.13604(8) 0.0652(8) Uani 1 1 d . . .
S7' S 0.8153(6) 0.4071(2) 0.20621(16) 0.039(2) Uani 0.497(19) 1 d P A 2
S8' S 0.8956(7) 0.3724(2) 0.27319(16) 0.048(3) Uani 0.497(19) 1 d P A 2
S9' S 0.5909(13) 0.5457(4) 0.0326(4) 0.067(3) Uani 0.50 1 d P . 2
S10' S 0.2918(8) 0.7860(3) 0.0468(2) 0.064(2) Uani 0.50 1 d P . 2
C1 C 0.7058(6) 0.6316(3) 0.18170(18) 0.0346(19) Uani 1 1 d . . .
C2 C 0.5444(6) 0.7188(2) 0.32925(18) 0.0322(19) Uani 1 1 d . . .
C3 C 0.6884(6) 0.6474(2) 0.21322(18) 0.0338(19) Uani 1 1 d . . .
C4 C 0.6901(6) 0.6872(3) 0.2234(2) 0.045(2) Uani 1 1 d . . .
C5 C 0.6543(6) 0.6865(3) 0.25542(18) 0.040(2) Uani 1 1 d . . .
C6 C 0.6346(7) 0.6489(3) 0.2661(2) 0.043(2) Uani 1 1 d . . .
C7 C 0.5906(6) 0.6997(2) 0.30278(17) 0.0332(19) Uani 1 1 d . . .
C8 C 0.6282(7) 0.7198(3) 0.2772(2) 0.047(2) Uani 1 1 d . . .
C9 C 0.7151(8) 0.7166(3) 0.21011(19) 0.057(3) Uani 1 1 d . . .
H9 H 0.7345 0.7393 0.1998 0.068 Uiso 1 1 calc R . .
C10 C 0.6356(9) 0.7547(4) 0.2730(2) 0.063(3) Uani 1 1 d . . .
H10 H 0.6414 0.7821 0.2696 0.076 Uiso 1 1 calc R . .
C11 C 0.7570(7) 0.6382(2) 0.07686(18) 0.035(2) Uani 1 1 d . . .
C12 C 0.9899(8) 0.6341(3) -0.0744(2) 0.047(2) Uani 1 1 d . . .
C13 C 0.7999(7) 0.6344(2) 0.04658(18) 0.039(2) Uani 1 1 d . . .
C14 C 0.7889(8) 0.6590(3) 0.0202(2) 0.053(3) Uani 1 1 d . . .
C15 C 0.8476(8) 0.6440(3) -0.0039(2) 0.048(3) Uani 1 1 d . . .
C16 C 0.8992(7) 0.6092(2) 0.00592(19) 0.041(2) Uani 1 1 d . . .
C17 C 0.9378(7) 0.6325(3) -0.04594(19) 0.044(2) Uani 1 1 d . . .
C18 C 0.8700(8) 0.6572(3) -0.0344(2) 0.056(3) Uani 1 1 d . . .
C19 C 0.7186(11) 0.6943(3) 0.0157(3) 0.094(5) Uani 1 1 d . . .
H19A H 0.6530 0.6871 0.0214 0.142 Uiso 1 1 calc R . .
H19B H 0.7104 0.7026 -0.0063 0.142 Uiso 1 1 calc R . .
H19C H 0.7473 0.7159 0.0290 0.142 Uiso 1 1 calc R . .
C20 C 0.8287(11) 0.6948(3) -0.0508(3) 0.094(5) Uani 1 1 d . . .
H20A H 0.8447 0.6951 -0.0723 0.141 Uiso 1 1 calc R . .
H20B H 0.8593 0.7177 -0.0394 0.141 Uiso 1 1 calc R . .
H20C H 0.7556 0.6958 -0.0513 0.141 Uiso 1 1 calc R . .
C21 C 0.9767(6) 0.5165(2) 0.10904(19) 0.0327(18) Uani 1 1 d . . .
C22 C 1.5218(7) 0.5840(3) 0.11723(19) 0.037(2) Uani 1 1 d . . .
C23 C 1.0834(6) 0.5307(2) 0.1081(2) 0.0358(19) Uani 1 1 d . . .
C24 C 1.1742(6) 0.5099(2) 0.10850(19) 0.0345(19) Uani 1 1 d . . .
C25 C 1.2598(6) 0.5369(2) 0.11037(19) 0.0319(18) Uani 1 1 d . . .
C26 C 1.2280(6) 0.5764(2) 0.1102(2) 0.040(2) Uani 1 1 d . . .
C27 C 1.4147(6) 0.5710(2) 0.1138(2) 0.0353(19) Uani 1 1 d . . .
C28 C 1.3694(6) 0.5338(2) 0.11208(19) 0.0336(19) Uani 1 1 d . . .
C29 C 1.1829(7) 0.4651(2) 0.1083(2) 0.048(2) Uani 1 1 d . . .
H29A H 1.1165 0.4535 0.1088 0.071 Uiso 1 1 calc R . .
H29B H 1.2289 0.4566 0.1268 0.071 Uiso 1 1 calc R . .
H29C H 1.2090 0.4567 0.0893 0.071 Uiso 1 1 calc R . .
C30 C 1.4274(7) 0.4949(2) 0.1123(2) 0.053(3) Uani 1 1 d . . .
H30A H 1.4027 0.4799 0.0934 0.079 Uiso 1 1 calc R . .
H30B H 1.4171 0.4796 0.1309 0.079 Uiso 1 1 calc R . .
H30C H 1.4992 0.5003 0.1128 0.079 Uiso 1 1 calc R . .
C31 C 0.7947(6) 0.4767(2) 0.17284(17) 0.0306(18) Uani 1 1 d . A .
C32 C 0.9819(7) 0.3933(3) 0.3335(2) 0.040(2) Uani 1 1 d . A .
C33 C 0.8129(6) 0.4612(2) 0.20654(19) 0.036(2) Uani 1 1 d . . .
C34 C 0.8097(17) 0.4238(9) 0.2186(6) 0.043(6) Uani 0.503(19) 1 d P A 1
C35 C 0.8558(7) 0.4162(3) 0.2492(2) 0.057(3) Uani 1 1 d . . .
C36 C 0.8721(7) 0.4565(3) 0.2620(2) 0.056(3) Uani 1 1 d . A .
C37 C 0.9275(7) 0.4109(3) 0.3030(2) 0.041(2) Uani 1 1 d . . .
C38 C 0.8735(19) 0.3932(10) 0.2766(5) 0.047(6) Uani 0.503(19) 1 d P A 1
C39 C 0.785(2) 0.3888(9) 0.1997(6) 0.043(6) Uani 0.503(19) 1 d P A 1
C40 C 0.871(2) 0.3501(10) 0.2716(5) 0.058(7) Uani 0.503(19) 1 d P A 1
C41 C 0.6727(8) 0.4939(3) 0.0788(2) 0.051(2) Uani 1 1 d . B .
C42 C 0.6014(8) 0.4959(3) 0.0477(2) 0.057(3) Uani 1 1 d . . .
C43 C 0.572(5) 0.5294(13) 0.0289(14) 0.063(12) Uani 0.50 1 d P . 1
C44 C 0.4902(9) 0.4782(3) 0.0012(3) 0.070(3) Uani 1 1 d . . .
C45 C 0.597(2) 0.5731(7) 0.0323(6) 0.064(7) Uani 0.50 1 d P D 1
C46 C 0.4338(7) 0.7342(3) 0.07470(19) 0.045(2) Uani 1 1 d . C .
C47 C 0.3629(8) 0.7390(3) 0.0447(2) 0.051(2) Uani 1 1 d . . .
C48 C 0.294(3) 0.7706(11) 0.0368(7) 0.063(9) Uani 0.50 1 d P . 1
C49 C 0.2693(9) 0.7312(3) -0.0061(3) 0.075(3) Uani 1 1 d . . .
C50 C 0.266(2) 0.8084(8) 0.0540(6) 0.081(9) Uani 0.50 1 d P E 1
C51 C 0.7431(6) 0.3429(3) 0.1247(2) 0.042(2) Uani 1 1 d . . .
C52 C 0.2123(7) 0.2725(3) 0.1363(2) 0.040(2) Uani 1 1 d . . .
C53 C 0.6401(6) 0.3289(2) 0.1293(2) 0.043(2) Uani 1 1 d . . .
C54 C 0.5500(6) 0.3479(2) 0.1306(2) 0.046(2) Uani 1 1 d . . .
C55 C 0.4701(6) 0.3200(2) 0.1337(2) 0.043(2) Uani 1 1 d . . .
C56 C 0.5040(7) 0.2809(3) 0.1350(3) 0.051(3) Uani 1 1 d . . .
C57 C 0.3188(6) 0.2843(3) 0.1368(2) 0.046(2) Uani 1 1 d . . .
C58 C 0.3609(7) 0.3229(3) 0.1359(2) 0.047(2) Uani 1 1 d . . .
C59 C 0.5368(8) 0.3926(3) 0.1295(3) 0.071(3) Uani 1 1 d . . .
H59A H 0.6016 0.4052 0.1365 0.106 Uiso 1 1 calc R . .
H59B H 0.4884 0.4003 0.1434 0.106 Uiso 1 1 calc R . .
H59C H 0.5119 0.4007 0.1080 0.106 Uiso 1 1 calc R . .
C60 C 0.3001(8) 0.3607(3) 0.1359(3) 0.074(4) Uani 1 1 d . . .
H60A H 0.2283 0.3547 0.1308 0.110 Uiso 1 1 calc R . .
H60B H 0.3200 0.3787 0.1202 0.110 Uiso 1 1 calc R . .
H60C H 0.3130 0.3729 0.1566 0.110 Uiso 1 1 calc R . .
C61 C 0.9545(9) 0.6287(3) 0.1645(3) 0.068(3) Uani 1 1 d . . .
H61 H 0.9313 0.6496 0.1509 0.081 Uiso 1 1 calc R . .
C62 C 1.0825(15) 0.6017(6) 0.2057(5) 0.180(9) Uani 1 1 d . . .
H62A H 1.0287 0.5835 0.2091 0.270 Uiso 1 1 calc R . .
H62B H 1.1125 0.6128 0.2258 0.270 Uiso 1 1 calc R . .
H62C H 1.1342 0.5876 0.1962 0.270 Uiso 1 1 calc R . .
C63 C 1.0987(14) 0.6710(5) 0.1841(5) 0.170(9) Uani 1 1 d . . .
H63A H 1.0775 0.6850 0.1645 0.255 Uiso 1 1 calc R . .
H63B H 1.1706 0.6651 0.1859 0.255 Uiso 1 1 calc R . .
H63C H 1.0861 0.6875 0.2018 0.255 Uiso 1 1 calc R . .
C64 C 0.8210(10) 0.4667(4) 0.0292(3) 0.091(4) Uani 1 1 d . . .
H64 H 0.8502 0.4908 0.0369 0.109 Uiso 1 1 calc R . .
C65 C 0.7984(16) 0.4982(5) -0.0212(4) 0.161(8) Uani 1 1 d . . .
H65A H 0.7338 0.5040 -0.0340 0.241 Uiso 1 1 calc R . .
H65B H 0.8497 0.4939 -0.0349 0.241 Uiso 1 1 calc R . .
H65C H 0.8182 0.5202 -0.0071 0.241 Uiso 1 1 calc R . .
C66 C 0.7490(15) 0.4310(5) -0.0204(4) 0.145(7) Uani 1 1 d . . .
H66A H 0.8021 0.4185 -0.0303 0.217 Uiso 1 1 calc R . .
H66B H 0.6950 0.4398 -0.0366 0.217 Uiso 1 1 calc R . .
H66C H 0.7220 0.4122 -0.0066 0.217 Uiso 1 1 calc R . .
C34' C 0.832(2) 0.4789(10) 0.2356(7) 0.043(7) Uani 0.497(19) 1 d P A 2
C38' C 0.907(3) 0.4492(11) 0.2935(8) 0.049(8) Uani 0.497(19) 1 d P A 2
C39' C 0.850(2) 0.5209(10) 0.2390(7) 0.046(7) Uani 0.497(19) 1 d P A 2
C40' C 0.931(2) 0.4855(10) 0.3115(7) 0.048(7) Uani 0.497(19) 1 d P A 2
C43' C 0.546(8) 0.4665(16) 0.030(2) 0.076(17) Uani 0.50 1 d P B 2
C45' C 0.546(2) 0.4225(9) 0.0376(6) 0.078(8) Uani 0.50 1 d P B 2
C48' C 0.344(5) 0.7165(14) 0.0174(15) 0.064(12) Uani 0.50 1 d P C 2
C50' C 0.393(2) 0.6781(8) 0.0107(6) 0.073(8) Uani 0.50 1 d P C 2
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'
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
O12 Er1 O24 172.0(2) 1_455 3
O12 Er1 O2 87.4(2) 1_455 .
O24 Er1 O2 85.5(2) 3 .
O12 Er1 O6 90.0(2) 1_455 .
O24 Er1 O6 87.3(2) 3 .
O2 Er1 O6 96.6(2) . .
O12 Er1 O3 88.8(2) 1_455 2_655
O24 Er1 O3 94.6(2) 3 2_655
O2 Er1 O3 88.8(2) . 2_655
O6 Er1 O3 174.4(2) . 2_655
O12 Er1 O20 90.9(2) 1_455 .
O24 Er1 O20 96.3(2) 3 .
O2 Er1 O20 178.2(2) . .
O6 Er1 O20 83.8(2) . .
O3 Er1 O20 90.8(2) 2_655 .
O13 Er2 O5 172.2(2) . .
O13 Er2 O9 87.9(2) . .
O5 Er2 O9 84.5(2) . .
O13 Er2 O17 96.8(2) . .
O5 Er2 O17 82.5(2) . .
O9 Er2 O17 76.4(2) . .
O13 Er2 O11 92.4(2) . 1_455
O5 Er2 O11 94.6(2) . 1_455
O9 Er2 O11 145.6(2) . 1_455
O17 Er2 O11 69.4(2) . 1_455
O13 Er2 O25 91.7(2) . .
O5 Er2 O25 84.9(2) . .
O9 Er2 O25 72.3(2) . .
O17 Er2 O25 147.2(2) . .
O11 Er2 O25 142.0(2) 1_455 .
O13 Er2 O1 78.3(2) . .
O5 Er2 O1 107.0(2) . .
O9 Er2 O1 139.6(2) . .
O17 Er2 O1 142.4(2) . .
O11 Er2 O1 73.6(2) 1_455 .
O25 Er2 O1 70.4(2) . .
O10 Er3 O21 173.5(2) . .
O10 Er3 O14 95.4(2) . .
O21 Er3 O14 82.2(2) . .
O10 Er3 O18 102.4(3) . .
O21 Er3 O18 82.9(3) . .
O14 Er3 O18 75.8(2) . .
O10 Er3 O7 89.2(2) . 5_765
O21 Er3 O7 90.0(2) . 5_765
O14 Er3 O7 151.2(2) . 5_765
O18 Er3 O7 130.9(2) . 5_765
O10 Er3 O15 77.9(2) . 2_755
O21 Er3 O15 95.7(2) . 2_755
O14 Er3 O15 74.5(2) . 2_755
O18 Er3 O15 150.2(2) . 2_755
O7 Er3 O15 78.8(2) 5_765 2_755
O10 Er3 O26 82.2(3) . .
O21 Er3 O26 103.4(3) . .
O14 Er3 O26 142.0(2) . .
O18 Er3 O26 67.8(3) . .
O7 Er3 O26 66.8(3) 5_765 .
O15 Er3 O26 140.2(2) 2_755 .
O16 Er4 O22 87.3(2) 2_755 .
O16 Er4 O19 170.7(2) 2_755 3_545
O22 Er4 O19 87.8(3) . 3_545
O16 Er4 O8 92.4(2) 2_755 5_765
O22 Er4 O8 103.4(3) . 5_765
O19 Er4 O8 81.1(2) 3_545 5_765
O16 Er4 O4 101.0(2) 2_755 4_645
O22 Er4 O4 89.3(2) . 4_645
O19 Er4 O4 86.8(2) 3_545 4_645
O8 Er4 O4 162.0(2) 5_765 4_645
O16 Er4 O23 82.8(2) 2_755 1_655
O22 Er4 O23 169.6(3) . 1_655
O19 Er4 O23 102.5(3) 3_545 1_655
O8 Er4 O23 80.4(3) 5_765 1_655
O4 Er4 O23 89.3(2) 4_645 1_655
C61 N1 C62 121.2(12) . .
C61 N1 C63 120.2(13) . .
C62 N1 C63 118.5(13) . .
C66 N2 C64 130.3(14) . .
C66 N2 C65 114.2(14) . .
C64 N2 C65 115.5(14) . .
C1 O1 Er2 123.7(5) . .
C1 O2 Er1 137.0(5) . .
C2 O3 Er1 151.9(5) . 2_655
C2 O4 Er4 139.0(5) . 4_655
C11 O5 Er2 164.5(6) . .
C11 O6 Er1 131.8(5) . .
C12 O7 Er3 157.0(6) . 5_765
C12 O8 Er4 144.5(6) . 5_765
C21 O9 Er2 155.8(6) . .
C21 O10 Er3 145.5(5) . .
C22 O11 Er2 134.1(5) . 1_655
C22 O12 Er1 160.2(6) . 1_655
C31 O13 Er2 144.6(5) . .
C31 O14 Er3 153.0(5) . .
C32 O15 Er3 147.2(6) . 2_755
C32 O16 Er4 145.0(6) . 2_755
C41 O17 Er2 146.8(6) . .
C41 O18 Er3 127.8(7) . .
C46 O19 Er4 167.0(7) . 3_455
C46 O20 Er1 129.7(5) . .
C51 O21 Er3 151.5(6) . .
C51 O22 Er4 151.0(6) . .
C52 O23 Er4 134.6(6) . 1_455
C52 O24 Er1 159.3(6) . 3_445
C61 O25 Er2 144.0(8) . .
C64 O26 Er3 136.3(9) . .
C6 S1 C3 88.0(4) . .
C6 S2 C7 88.2(4) . .
C16 S3 C13 90.4(4) . .
C16 S4 C17 90.4(4) . .
C26 S5 C23 89.9(4) . .
C26 S6 C27 89.7(4) . .
C33 S7 C36 82.2(5) . .
C37 S8 C36 80.3(5) . .
C42 S9 C44 86.1(9) . .
C47 S10 C49 84.4(7) . .
C56 S11 C53 89.9(4) . .
C56 S12 C57 91.1(4) . .
C33 S7' C35 80.2(5) . .
C37 S8' C35 80.5(5) . .
C42 S9' C44 83.0(7) . 5_665
C47 S10' C49 81.4(6) . 7_565
O1 C1 O2 123.7(7) . .
O1 C1 C3 118.3(7) . .
O2 C1 C3 117.9(7) . .
O4 C2 O3 125.2(7) . .
O4 C2 C7 118.8(7) . .
O3 C2 C7 116.0(7) . .
C4 C3 C1 128.2(8) . .
C4 C3 S1 117.0(6) . .
C1 C3 S1 114.8(6) . .
C9 C4 C3 128.9(8) . .
C9 C4 C5 125.4(8) . .
C3 C4 C5 105.7(8) . .
C6 C5 C4 114.3(7) . .
C6 C5 C8 113.7(7) . .
C4 C5 C8 131.9(8) . .
C5 C6 S2 115.4(6) . .
C5 C6 S1 114.8(6) . .
S2 C6 S1 129.7(6) . .
C8 C7 C2 126.4(8) . .
C8 C7 S2 118.1(6) . .
C2 C7 S2 115.3(5) . .
C10 C8 C7 128.7(8) . .
C10 C8 C5 126.8(8) . .
C7 C8 C5 104.5(8) . .
C4 C9 H9 180.0 . .
C8 C10 H10 180.0 . .
O6 C11 O5 123.5(7) . .
O6 C11 C13 119.2(7) . .
O5 C11 C13 117.2(7) . .
O7 C12 O8 123.7(7) . .
O7 C12 C17 118.5(8) . .
O8 C12 C17 117.7(8) . .
C14 C13 C11 130.0(7) . .
C14 C13 S3 113.3(5) . .
C11 C13 S3 116.6(6) . .
C13 C14 C15 111.0(7) . .
C13 C14 C19 124.5(7) . .
C15 C14 C19 124.3(8) . .
C16 C15 C18 112.0(7) . .
C16 C15 C14 111.6(7) . .
C18 C15 C14 136.3(8) . .
C15 C16 S4 113.3(6) . .
C15 C16 S3 113.7(6) . .
S4 C16 S3 133.0(5) . .
C18 C17 C12 132.9(8) . .
C18 C17 S4 112.8(6) . .
C12 C17 S4 114.3(6) . .
C17 C18 C15 111.5(8) . .
C17 C18 C20 123.8(7) . .
C15 C18 C20 124.6(8) . .
C14 C19 H19A 109.5 . .
C14 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C14 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C18 C20 H20A 109.5 . .
C18 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C18 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
O10 C21 O9 125.7(8) . .
O10 C21 C23 119.0(7) . .
O9 C21 C23 115.3(7) . .
O11 C22 O12 124.2(8) . .
O11 C22 C27 119.9(7) . .
O12 C22 C27 115.9(8) . .
C24 C23 C21 131.0(7) . .
C24 C23 S5 113.7(6) . .
C21 C23 S5 115.0(6) . .
C23 C24 C25 110.8(7) . .
C23 C24 C29 124.7(7) . .
C25 C24 C29 124.5(7) . .
C26 C25 C24 111.3(7) . .
C26 C25 C28 111.7(7) . .
C24 C25 C28 137.0(7) . .
C25 C26 S5 114.1(6) . .
C25 C26 S6 114.1(6) . .
S5 C26 S6 131.7(5) . .
C28 C27 C22 132.8(8) . .
C28 C27 S6 113.2(6) . .
C22 C27 S6 114.0(6) . .
C27 C28 C25 111.2(7) . .
C27 C28 C30 124.3(8) . .
C25 C28 C30 124.5(7) . .
C24 C29 H29A 109.5 . .
C24 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C24 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C28 C30 H30A 109.5 . .
C28 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C28 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
O14 C31 O13 124.7(7) . .
O14 C31 C33 118.0(7) . .
O13 C31 C33 117.2(7) . .
O15 C32 O16 124.9(8) . .
O15 C32 C37 118.3(8) . .
O16 C32 C37 116.7(8) . .
C34 C33 C34' 94.2(15) . .
C34 C33 C31 131.9(15) . .
C34' C33 C31 133.8(15) . .
C34 C33 S7 114.6(14) . .
C31 C33 S7 113.5(6) . .
C34' C33 S7' 116.3(14) . .
C31 C33 S7' 109.8(6) . .
S7 C33 S7' 135.4(6) . .
C33 C34 C35 120(2) . .
C33 C34 C39 124(2) . .
C35 C34 C39 114(2) . .
C34 C35 C38 153(2) . .
C34 C35 C36 101.7(15) . .
C38 C35 C36 101.8(16) . .
C34 C35 S8' 136.8(16) . .
C36 C35 S8' 121.5(8) . .
C38 C35 S7' 136.3(16) . .
C36 C35 S7' 121.8(7) . .
S8' C35 S7' 115.9(7) . .
C38' C36 C34' 157(3) . .
C38' C36 C35 102.1(17) . .
C34' C36 C35 100.4(17) . .
C38' C36 S7 137.7(18) . .
C35 C36 S7 120.1(7) . .
C34' C36 S8 138.4(17) . .
C35 C36 S8 121.2(7) . .
S7 C36 S8 118.3(7) . .
C38' C37 C38 96.4(17) . .
C38' C37 C32 132.1(16) . .
C38 C37 C32 131.3(15) . .
C38' C37 S8' 116.8(16) . .
C32 C37 S8' 110.8(7) . .
C38 C37 S8 116.4(15) . .
C32 C37 S8 112.1(7) . .
S8' C37 S8 136.2(6) . .
C37 C38 C35 117(2) . .
C37 C38 C40 123(2) . .
C35 C38 C40 116(2) . .
O17 C41 O18 126.8(10) . .
O17 C41 C42 118.2(10) . .
O18 C41 C42 114.5(9) . .
C43' C42 C43 100(3) . .
C43' C42 C41 131(2) . .
C43 C42 C41 128.2(17) . .
C43 C42 S9 116.3(18) . .
C41 C42 S9 115.5(9) . .
C41 C42 S9' 111.1(8) . .
S9 C42 S9' 133.4(9) . .
C42 C43 C44 116(3) . 5_665
C42 C43 C45 134(4) . .
C44 C43 C45 110(4) 5_665 .
C43' C44 C43 153(4) . 5_665
C43' C44 C44 105(3) . 5_665
C43 C44 C44 101(2) 5_665 5_665
C43 C44 S9 138(2) 5_665 .
C44 C44 S9 119.9(12) 5_665 .
C43' C44 S9' 137(3) . 5_665
C44 C44 S9' 117.5(11) 5_665 5_665
S9 C44 S9' 122.5(10) . 5_665
O19 C46 O20 122.2(8) . .
O19 C46 C47 121.5(9) . .
O20 C46 C47 116.3(7) . .
C48' C47 C48 100(2) . .
C48' C47 C46 133(2) . .
C48 C47 C46 126.7(13) . .
C48 C47 S10 116.1(14) . .
C46 C47 S10 117.2(8) . .
C48' C47 S10' 118.4(19) . .
C46 C47 S10' 108.5(7) . .
S10 C47 S10' 134.3(7) . .
C47 C48 C49 117(2) . 7_565
C47 C48 C50 134(3) . .
C49 C48 C50 109(3) 7_565 .
C48' C49 C48 153(3) . 7_565
C48' C49 C49 107(2) . 7_565
C48 C49 C49 99.7(17) 7_565 7_565
C48 C49 S10 137.4(16) 7_565 .
C49 C49 S10 122.8(11) 7_565 .
C48' C49 S10' 136(2) . 7_565
C49 C49 S10' 117.1(11) 7_565 7_565
S10 C49 S10' 120.0(8) . 7_565
O22 C51 O21 124.0(7) . .
O22 C51 C53 117.4(8) . .
O21 C51 C53 118.5(8) . .
O23 C52 O24 123.9(8) . .
O23 C52 C57 120.6(8) . .
O24 C52 C57 115.5(8) . .
C54 C53 C51 133.1(8) . .
C54 C53 S11 113.4(6) . .
C51 C53 S11 113.5(6) . .
C53 C54 C55 111.0(7) . .
C53 C54 C59 124.3(8) . .
C55 C54 C59 124.7(8) . .
C56 C55 C54 112.6(7) . .
C56 C55 C58 112.0(7) . .
C54 C55 C58 135.3(8) . .
C55 C56 S11 113.0(6) . .
C55 C56 S12 113.7(6) . .
S11 C56 S12 133.2(5) . .
C58 C57 C52 129.1(8) . .
C58 C57 S12 113.3(6) . .
C52 C57 S12 117.5(6) . .
C57 C58 C55 109.8(7) . .
C57 C58 C60 124.2(8) . .
C55 C58 C60 126.0(8) . .
C54 C59 H59A 109.5 . .
C54 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
C54 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
C58 C60 H60A 109.5 . .
C58 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
C58 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
O25 C61 N1 122.8(12) . .
O25 C61 H61 118.6 . .
N1 C61 H61 118.6 . .
N1 C62 H62A 109.5 . .
N1 C62 H62B 109.5 . .
H62A C62 H62B 109.5 . .
N1 C62 H62C 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
N1 C63 H63A 109.5 . .
N1 C63 H63B 109.5 . .
H63A C63 H63B 109.5 . .
N1 C63 H63C 109.5 . .
H63A C63 H63C 109.5 . .
H63B C63 H63C 109.5 . .
O26 C64 N2 122.9(14) . .
O26 C64 H64 118.5 . .
N2 C64 H64 118.5 . .
N2 C65 H65A 109.5 . .
N2 C65 H65B 109.5 . .
H65A C65 H65B 109.5 . .
N2 C65 H65C 109.5 . .
H65A C65 H65C 109.5 . .
H65B C65 H65C 109.5 . .
N2 C66 H66A 109.5 . .
N2 C66 H66B 109.5 . .
H66A C66 H66B 109.5 . .
N2 C66 H66C 109.5 . .
H66A C66 H66C 109.5 . .
H66B C66 H66C 109.5 . .
C33 C34' C36 120(3) . .
C33 C34' C39' 122(3) . .
C36 C34' C39' 114(3) . .
C37 C38' C36 119(3) . .
C37 C38' C40' 128(3) . .
C36 C38' C40' 112(3) . .
C42 C43' C44 117(4) . .
C42 C43' C45' 126(5) . .
C44 C43' C45' 117(6) . .
C47 C48' C49 116(2) . .
C47 C48' C50' 127(5) . .
C49 C48' C50' 117(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Er1 O12 2.183(5) 1_455
Er1 O24 2.211(6) 3
Er1 O2 2.217(5) .
Er1 O6 2.225(5) .
Er1 O3 2.226(5) 2_655
Er1 O20 2.267(6) .
Er2 O13 2.227(5) .
Er2 O5 2.235(5) .
Er2 O9 2.272(5) .
Er2 O17 2.305(6) .
Er2 O11 2.311(6) 1_455
Er2 O25 2.329(7) .
Er2 O1 2.369(5) .
Er3 O10 2.226(6) .
Er3 O21 2.241(5) .
Er3 O14 2.263(5) .
Er3 O18 2.271(7) .
Er3 O7 2.276(6) 5_765
Er3 O15 2.312(6) 2_755
Er3 O26 2.390(8) .
Er4 O16 2.181(5) 2_755
Er4 O22 2.201(6) .
Er4 O19 2.209(6) 3_545
Er4 O8 2.215(6) 5_765
Er4 O4 2.232(5) 4_645
Er4 O23 2.232(6) 1_655
N1 C61 1.321(14) .
N1 C62 1.454(19) .
N1 C63 1.466(17) .
N2 C66 1.365(17) .
N2 C64 1.368(15) .
N2 C65 1.417(17) .
O1 C1 1.249(9) .
O2 C1 1.275(9) .
O3 C2 1.263(9) .
O3 Er1 2.226(5) 2_655
O4 C2 1.253(9) .
O4 Er4 2.232(5) 4_655
O5 C11 1.250(9) .
O6 C11 1.245(9) .
O7 C12 1.220(10) .
O7 Er3 2.276(6) 5_765
O8 C12 1.260(10) .
O8 Er4 2.215(5) 5_765
O9 C21 1.232(9) .
O10 C21 1.229(9) .
O11 C22 1.253(10) .
O11 Er2 2.311(6) 1_655
O12 C22 1.270(9) .
O12 Er1 2.183(5) 1_655
O13 C31 1.252(9) .
O14 C31 1.228(9) .
O15 C32 1.252(10) .
O15 Er3 2.312(6) 2_755
O16 C32 1.254(10) .
O16 Er4 2.181(5) 2_755
O17 C41 1.234(11) .
O18 C41 1.244(11) .
O19 C46 1.226(10) .
O19 Er4 2.209(6) 3_455
O20 C46 1.262(10) .
O21 C51 1.264(9) .
O22 C51 1.244(10) .
O23 C52 1.242(10) .
O23 Er4 2.232(6) 1_455
O24 C52 1.264(10) .
O24 Er1 2.211(6) 3_445
O25 C61 1.215(11) .
O26 C64 1.226(14) .
S1 C6 1.727(8) .
S1 C3 1.781(8) .
S2 C6 1.726(8) .
S2 C7 1.755(8) .
S3 C16 1.712(7) .
S3 C13 1.742(8) .
S4 C16 1.696(7) .
S4 C17 1.750(8) .
S5 C26 1.707(8) .
S5 C23 1.731(8) .
S6 C26 1.712(8) .
S6 C27 1.757(8) .
S7 C33 1.798(11) .
S7 C36 1.808(11) .
S8 C37 1.808(12) .
S8 C36 1.827(12) .
S9 C42 1.71(2) .
S9 C44 1.738(19) .
S10 C47 1.731(15) .
S10 C49 1.746(17) .
S11 C56 1.701(9) .
S11 C53 1.754(8) .
S12 C56 1.707(9) .
S12 C57 1.729(9) .
S7' C33 1.807(10) .
S7' C35 1.844(12) .
S8' C37 1.806(11) .
S8' C35 1.816(11) .
S9' C42 1.780(18) .
S9' C44 1.839(15) 5_665
S10' C47 1.834(12) .
S10' C49 1.883(13) 7_565
C1 C3 1.480(10) .
C2 C7 1.489(9) .
C3 C4 1.398(11) .
C4 C9 1.199(13) .
C4 C5 1.493(11) .
C5 C6 1.371(12) .
C5 C8 1.514(11) .
C7 C8 1.417(11) .
C8 C10 1.187(13) .
C9 H9 0.9300 .
C10 H10 0.9300 .
C11 C13 1.475(9) .
C12 C17 1.469(10) .
C13 C14 1.376(11) .
C14 C15 1.450(10) .
C14 C19 1.495(12) .
C15 C16 1.382(12) .
C15 C18 1.430(11) .
C17 C18 1.358(11) .
C18 C20 1.501(13) .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 C23 1.490(11) .
C22 C27 1.464(11) .
C23 C24 1.381(11) .
C24 C25 1.436(11) .
C24 C29 1.500(10) .
C25 C26 1.383(10) .
C25 C28 1.437(11) .
C27 C28 1.374(11) .
C28 C30 1.508(11) .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C31 C33 1.503(10) .
C32 C37 1.505(11) .
C33 C34 1.35(3) .
C33 C34' 1.36(3) .
C34 C35 1.37(3) .
C34 C39 1.43(5) .
C35 C38 1.38(3) .
C35 C36 1.456(15) .
C36 C38' 1.37(3) .
C36 C34' 1.38(3) .
C37 C38' 1.36(4) .
C37 C38 1.37(3) .
C38 C40 1.46(5) .
C41 C42 1.505(13) .
C42 C43' 1.38(8) .
C42 C43 1.39(6) .
C43 C44 1.44(5) 5_665
C43 C45 1.50(4) .
C44 C43' 1.38(7) .
C44 C43 1.44(5) 5_665
C44 C44 1.49(2) 5_665
C44 S9' 1.839(15) 5_665
C46 C47 1.472(12) .
C47 C48' 1.37(6) .
C47 C48 1.40(4) .
C48 C49 1.44(3) 7_565
C48 C50 1.52(3) .
C49 C48' 1.38(6) .
C49 C48 1.44(3) 7_565
C49 C49 1.47(2) 7_565
C49 S10' 1.883(13) 7_565
C51 C53 1.472(11) .
C52 C57 1.452(11) .
C53 C54 1.355(11) .
C54 C55 1.424(11) .
C54 C59 1.501(11) .
C55 C56 1.381(11) .
C55 C58 1.456(11) .
C57 C58 1.406(11) .
C58 C60 1.495(12) .
C59 H59A 0.9600 .
C59 H59B 0.9600 .
C59 H59C 0.9600 .
C60 H60A 0.9600 .
C60 H60B 0.9600 .
C60 H60C 0.9600 .
C61 H61 0.9300 .
C62 H62A 0.9600 .
C62 H62B 0.9600 .
C62 H62C 0.9600 .
C63 H63A 0.9600 .
C63 H63B 0.9600 .
C63 H63C 0.9600 .
C64 H64 0.9300 .
C65 H65A 0.9600 .
C65 H65B 0.9600 .
C65 H65C 0.9600 .
C66 H66A 0.9600 .
C66 H66B 0.9600 .
C66 H66C 0.9600 .
C34' C39' 1.43(5) .
C38' C40' 1.44(5) .
C43' C45' 1.51(5) .
C48' C50' 1.49(3) .
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 0.000 -0.104 0.250 598.4 19.5
2 0.000 0.104 0.750 598.7 20.5
3 1.012 0.246 0.558 237.0 22.8
4 -0.012 0.246 0.942 237.1 23.6
5 0.512 0.254 0.058 237.1 23.1
6 0.488 0.254 0.442 237.1 24.3
7 0.500 0.396 0.250 598.3 19.5
8 0.500 0.604 0.750 598.7 20.5
9 0.512 0.746 0.558 237.0 22.8
10 0.488 0.746 0.942 237.1 23.6
11 0.012 0.754 0.058 237.1 23.1
12 0.988 0.754 0.442 237.1 24.3
