#------------------------------------------------------------------------------
#$Date: 2016-03-25 22:37:57 +0100 (vie 25 de mar de 2016) $
#$Revision: 180047 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/41/7034172.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_7034172
loop_
_publ_author_name
'Sukhikh, Taisiya S.'
'Bashirov, Denis A.'
'Kuratieva, Natalia V.'
'Smolentsev, Anton I.'
'Bogomyakov, Artem S.'
'Burilov, Vladimir A.'
'Mustafina, Asia R.'
'Zibarev, Andrey V.'
'Konchenko, Sergey N.'
_publ_section_title
;
 New NIR-emissive tetranuclear Er(iii) complexes with
 4-hydroxo-2,1,3-benzothiadiazolate and dibenzoylmethanide ligands:
 synthesis and characterization.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5727
_journal_page_last               5734
_journal_paper_doi               10.1039/c4dt03878a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C114 H80 Er4 N8 O18 S4, 7(C7 H8)'
_chemical_formula_sum            'C163 H136 Er4 N8 O18 S4'
_chemical_formula_weight         3292.08
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-01-27 deposited with the CCDC.
2015-02-09 downloaded from the CCDC.
;
_cell_angle_alpha                87.7790(10)
_cell_angle_beta                 89.7760(10)
_cell_angle_gamma                82.3760(10)
_cell_formula_units_Z            1
_cell_length_a                   14.1646(4)
_cell_length_b                   15.2641(4)
_cell_length_c                   16.4794(5)
_cell_measurement_reflns_used    9089
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.58
_cell_measurement_theta_min      2.19
_cell_volume                     3528.86(17)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2004)'
_computing_publication_material  'SHELXTL (Bruker, 2004)'
_computing_structure_refinement  'SHELXTL (Bruker, 2004)'
_computing_structure_solution    'SHELXTL (Bruker, 2004)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 25
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Nonius X8Apex CCD area-detector'
_diffrn_measurement_method       'φ and ω 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  0.0177
_diffrn_reflns_av_sigmaI/netI    0.0293
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            33663
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    2.483
_exptl_absorpt_correction_T_max  0.7893
_exptl_absorpt_correction_T_min  0.6635
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1650
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
Some of the solvent toluene molecules appeared to be highly disordered and it 
was difficult to model their positions reliably. Therefore, the structure 
was treated via PLATON/SQUEEZE (van der Sluis & Spek, 1990; Spek, 2003) 
procedure to remove the contribution of the electron density in the solvent 
regions from the intensity data. The total potential solvent accessible void 
volume was estimated to be 456 Ang**3 and the electron count per unit cell 
was 91, which were assigned to 2 toluene molecules per formula unit.
;
_refine_diff_density_max         1.815
_refine_diff_density_min         -0.822
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     838
_refine_ls_number_reflns         16173
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0274
_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)+(0.0339P)²+3.4217P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0657
_refine_ls_wR_factor_ref         0.0693
_reflns_number_gt                13394
_reflns_number_total             16173
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt03878a2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 7034171--7034173.cif.
;
_cod_database_code               7034172
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.157664(8) 0.126867(8) 0.481966(8) 0.01527(4) Uani 1 1 d D . .
Er2 Er -0.006965(8) -0.018519(8) 0.386572(7) 0.01487(4) Uani 1 1 d D . .
S1 S 0.41017(6) 0.02284(6) 0.41181(6) 0.03032(19) Uani 1 1 d . . .
S2 S 0.36031(6) 0.23301(6) 0.58936(6) 0.0336(2) Uani 1 1 d . . .
O1 O 0.16148(14) -0.00787(13) 0.55759(13) 0.0192(4) Uani 1 1 d . . .
O2 O 0.08156(14) 0.14837(13) 0.61011(12) 0.0192(4) Uani 1 1 d . . .
O6 O 0.00683(13) 0.08669(12) 0.48153(12) 0.0158(4) Uani 1 1 d D . .
O31 O 0.25439(14) 0.20564(13) 0.40384(13) 0.0215(4) Uani 1 1 d . . .
O32 O 0.07004(14) 0.25686(13) 0.45266(14) 0.0238(5) Uani 1 1 d . . .
O41 O 0.13301(14) 0.05137(13) 0.36407(12) 0.0193(4) Uani 1 1 d . . .
O42 O 0.12647(14) -0.12780(14) 0.38641(13) 0.0228(5) Uani 1 1 d . . .
O51 O -0.06823(15) 0.10521(13) 0.31085(12) 0.0210(4) Uani 1 1 d . . .
O52 O 0.00448(15) -0.05534(14) 0.25395(12) 0.0220(4) Uani 1 1 d . . .
N11 N 0.31251(17) 0.02849(16) 0.46506(16) 0.0211(5) Uani 1 1 d . . .
N12 N 0.4515(2) -0.07940(19) 0.4299(2) 0.0341(7) Uani 1 1 d . . .
N21 N 0.25949(17) 0.19382(16) 0.58260(16) 0.0211(5) Uani 1 1 d . . .
N22 N 0.3431(2) 0.2866(2) 0.6717(2) 0.0353(7) Uani 1 1 d . . .
C11 C 0.3096(2) -0.0526(2) 0.49831(19) 0.0200(6) Uani 1 1 d . . .
C12 C 0.3895(2) -0.1154(2) 0.4788(2) 0.0274(7) Uani 1 1 d . . .
C13 C 0.3927(2) -0.2040(2) 0.5097(2) 0.0329(8) Uani 1 1 d . . .
H13 H 0.4450 -0.2478 0.4991 0.040 Uiso 1 1 calc R . .
C14 C 0.3170(2) -0.2231(2) 0.5553(2) 0.0308(7) Uani 1 1 d . . .
H14 H 0.3179 -0.2822 0.5759 0.037 Uiso 1 1 calc R . .
C15 C 0.2367(2) -0.1606(2) 0.57424(19) 0.0233(6) Uani 1 1 d . . .
H15 H 0.1865 -0.1788 0.6065 0.028 Uiso 1 1 calc R . .
C16 C 0.2315(2) -0.07406(19) 0.54605(18) 0.0188(6) Uani 1 1 d . . .
C21 C 0.2078(2) 0.22239(19) 0.64783(18) 0.0195(6) Uani 1 1 d . . .
C22 C 0.2546(2) 0.2759(2) 0.6993(2) 0.0259(7) Uani 1 1 d . . .
C23 C 0.2068(3) 0.3097(2) 0.7691(2) 0.0339(8) Uani 1 1 d . . .
H23 H 0.2357 0.3455 0.8051 0.041 Uiso 1 1 calc R . .
C24 C 0.1176(3) 0.2887(2) 0.7825(2) 0.0334(8) Uani 1 1 d . . .
H24 H 0.0846 0.3109 0.8293 0.040 Uiso 1 1 calc R . .
C25 C 0.0703(2) 0.2355(2) 0.73065(19) 0.0249(7) Uani 1 1 d . . .
H25 H 0.0073 0.2244 0.7430 0.030 Uiso 1 1 calc R . .
C26 C 0.1153(2) 0.20003(19) 0.66293(18) 0.0189(6) Uani 1 1 d . . .
C31 C 0.2459(2) 0.28318(19) 0.37098(18) 0.0187(6) Uani 1 1 d . . .
C32 C 0.0816(2) 0.33058(19) 0.41825(18) 0.0195(6) Uani 1 1 d . . .
C33 C 0.1653(2) 0.3466(2) 0.3787(2) 0.0248(7) Uani 1 1 d . . .
H33 H 0.1680 0.4042 0.3555 0.030 Uiso 1 1 calc R . .
C41 C 0.1892(2) 0.0265(2) 0.30292(18) 0.0218(6) Uani 1 1 d . . .
C42 C 0.1975(2) -0.1334(2) 0.34044(19) 0.0237(6) Uani 1 1 d . . .
C43 C 0.2252(2) -0.0612(2) 0.2923(2) 0.0268(7) Uani 1 1 d . . .
H43 H 0.2709 -0.0741 0.2506 0.032 Uiso 1 1 calc R . .
C51 C -0.0929(2) 0.1227(2) 0.23728(18) 0.0202(6) Uani 1 1 d . . .
C52 C -0.0298(2) -0.0225(2) 0.18663(18) 0.0215(6) Uani 1 1 d . . .
C53 C -0.0779(2) 0.0629(2) 0.17513(19) 0.0260(7) Uani 1 1 d . . .
H53 H -0.1016 0.0812 0.1225 0.031 Uiso 1 1 calc R . .
C61 C 0.1479(4) 0.4639(3) 0.0471(3) 0.0652(14) Uani 1 1 d . . .
C62 C 0.2093(4) 0.5216(4) 0.0720(3) 0.0732(16) Uani 1 1 d . . .
H62 H 0.2655 0.5273 0.0418 0.088 Uiso 1 1 calc R . .
C63 C 0.1898(4) 0.5704(3) 0.1398(3) 0.0641(13) Uani 1 1 d . . .
H63 H 0.2319 0.6103 0.1556 0.077 Uiso 1 1 calc R . .
C64 C 0.1099(4) 0.5618(3) 0.1846(3) 0.0551(11) Uani 1 1 d . . .
H64 H 0.0974 0.5953 0.2318 0.066 Uiso 1 1 calc R . .
C65 C 0.0481(4) 0.5060(3) 0.1625(3) 0.0607(12) Uani 1 1 d . . .
H65 H -0.0073 0.5005 0.1939 0.073 Uiso 1 1 calc R . .
C66 C 0.0669(4) 0.4569(3) 0.0935(3) 0.0678(14) Uani 1 1 d . . .
H66 H 0.0237 0.4180 0.0779 0.081 Uiso 1 1 calc R . .
C67 C 0.1688(6) 0.4111(5) -0.0278(4) 0.113(3) Uani 1 1 d . . .
H67A H 0.1331 0.4413 -0.0739 0.169 Uiso 1 1 calc R . .
H67B H 0.1497 0.3521 -0.0186 0.169 Uiso 1 1 calc R . .
H67C H 0.2371 0.4055 -0.0395 0.169 Uiso 1 1 calc R . .
C71 C 0.3641(4) 0.0840(4) 0.8444(4) 0.0801(17) Uani 1 1 d . . .
C72 C 0.2863(3) 0.0731(3) 0.8024(3) 0.0521(11) Uani 1 1 d D . .
H72 H 0.2263 0.1049 0.8154 0.063 Uiso 1 1 calc R . .
C73 C 0.2947(3) 0.0122(3) 0.7368(3) 0.0588(13) Uani 1 1 d D . .
H73 H 0.2402 0.0076 0.7046 0.071 Uiso 1 1 calc R . .
C74 C 0.3753(4) -0.0372(4) 0.7204(3) 0.0762(17) Uani 1 1 d D . .
H74 H 0.3790 -0.0762 0.6767 0.091 Uiso 1 1 calc R . .
C75 C 0.4561(4) -0.0314(5) 0.7685(4) 0.097(2) Uani 1 1 d D . .
H75 H 0.5129 -0.0715 0.7635 0.116 Uiso 1 1 calc R . .
C76 C 0.4486(4) 0.0359(6) 0.8238(5) 0.139(4) Uani 1 1 d D . .
H76 H 0.5052 0.0492 0.8484 0.166 Uiso 1 1 calc R . .
C77 C 0.3596(6) 0.1512(5) 0.9071(4) 0.122(3) Uani 1 1 d U . .
H77A H 0.3875 0.2028 0.8857 0.183 Uiso 1 1 calc R . .
H77B H 0.3952 0.1260 0.9552 0.183 Uiso 1 1 calc R . .
H77C H 0.2930 0.1694 0.9219 0.183 Uiso 1 1 calc R . .
C81 C 0.4412(3) 0.5082(3) 0.5694(3) 0.0557(12) Uani 1 1 d D . .
C82 C 0.4298(3) 0.4483(3) 0.5105(4) 0.0627(14) Uani 1 1 d D A .
H82 H 0.3809 0.4116 0.5172 0.075 Uiso 1 1 calc R . .
C83 C 0.4874(3) 0.4398(3) 0.4417(3) 0.0596(13) Uani 1 1 d . . .
H83 H 0.4773 0.3980 0.4025 0.072 Uiso 1 1 calc R A .
C84 C 0.3845(6) 0.5164(6) 0.6540(5) 0.045(2) Uani 0.50 1 d PD A 2
H84A H 0.4297 0.5193 0.6985 0.068 Uiso 0.50 1 calc PR A 2
H84B H 0.3510 0.4647 0.6632 0.068 Uiso 0.50 1 calc PR A 2
H84C H 0.3383 0.5702 0.6520 0.068 Uiso 0.50 1 calc PR A 2
C311 C 0.3288(2) 0.3061(2) 0.3213(2) 0.0236(6) Uani 1 1 d . . .
C312 C 0.3209(2) 0.3777(2) 0.2648(2) 0.0308(7) Uani 1 1 d . . .
H312 H 0.2617 0.4144 0.2578 0.037 Uiso 1 1 calc R . .
C313 C 0.3996(3) 0.3951(3) 0.2191(2) 0.0409(9) Uani 1 1 d . . .
H313 H 0.3936 0.4436 0.1807 0.049 Uiso 1 1 calc R . .
C314 C 0.4868(3) 0.3422(3) 0.2290(3) 0.0469(11) Uani 1 1 d . . .
H314 H 0.5404 0.3544 0.1979 0.056 Uiso 1 1 calc R . .
C315 C 0.4946(3) 0.2720(3) 0.2845(3) 0.0468(10) Uani 1 1 d . . .
H315 H 0.5540 0.2357 0.2918 0.056 Uiso 1 1 calc R . .
C316 C 0.4168(2) 0.2536(2) 0.3295(2) 0.0331(8) Uani 1 1 d . . .
H316 H 0.4234 0.2043 0.3669 0.040 Uiso 1 1 calc R . .
C321 C -0.0023(2) 0.4019(2) 0.42058(18) 0.0209(6) Uani 1 1 d . . .
C322 C 0.0014(2) 0.4884(2) 0.3912(2) 0.0257(7) Uani 1 1 d . . .
H322 H 0.0587 0.5038 0.3681 0.031 Uiso 1 1 calc R . .
C323 C -0.0777(2) 0.5520(2) 0.3956(2) 0.0303(7) Uani 1 1 d . . .
H323 H -0.0743 0.6107 0.3755 0.036 Uiso 1 1 calc R . .
C324 C -0.1615(2) 0.5303(2) 0.4290(2) 0.0336(8) Uani 1 1 d . . .
H324 H -0.2157 0.5740 0.4319 0.040 Uiso 1 1 calc R . .
C325 C -0.1663(2) 0.4447(2) 0.4585(2) 0.0312(8) Uani 1 1 d . . .
H325 H -0.2240 0.4296 0.4813 0.037 Uiso 1 1 calc R . .
C326 C -0.0874(2) 0.3811(2) 0.4547(2) 0.0265(7) Uani 1 1 d . . .
H326 H -0.0910 0.3228 0.4755 0.032 Uiso 1 1 calc R . .
C411 C 0.2121(2) 0.0969(2) 0.2446(2) 0.0263(7) Uani 1 1 d . . .
C412 C 0.2921(3) 0.0872(3) 0.1943(2) 0.0376(9) Uani 1 1 d . . .
H412 H 0.3347 0.0335 0.1972 0.045 Uiso 1 1 calc R . .
C413 C 0.3102(3) 0.1543(3) 0.1404(2) 0.0457(10) Uani 1 1 d . . .
H413 H 0.3660 0.1477 0.1078 0.055 Uiso 1 1 calc R . .
C414 C 0.2465(3) 0.2315(3) 0.1341(2) 0.0441(10) Uani 1 1 d . . .
H414 H 0.2582 0.2775 0.0964 0.053 Uiso 1 1 calc R . .
C415 C 0.1659(3) 0.2421(3) 0.1824(2) 0.0396(9) Uani 1 1 d . . .
H415 H 0.1224 0.2951 0.1778 0.048 Uiso 1 1 calc R . .
C416 C 0.1489(2) 0.1747(2) 0.2378(2) 0.0290(7) Uani 1 1 d . . .
H416 H 0.0938 0.1819 0.2711 0.035 Uiso 1 1 calc R . .
C421 C 0.2548(2) -0.2225(2) 0.3329(2) 0.0258(7) Uani 1 1 d . . .
C422 C 0.3498(2) -0.2314(3) 0.3096(2) 0.0369(9) Uani 1 1 d . . .
H422 H 0.3792 -0.1804 0.2959 0.044 Uiso 1 1 calc R . .
C423 C 0.4021(3) -0.3156(3) 0.3062(3) 0.0455(10) Uani 1 1 d . . .
H423 H 0.4673 -0.3219 0.2910 0.055 Uiso 1 1 calc R . .
C424 C 0.3586(3) -0.3900(3) 0.3251(3) 0.0467(10) Uani 1 1 d . . .
H424 H 0.3938 -0.4473 0.3222 0.056 Uiso 1 1 calc R . .
C425 C 0.2641(3) -0.3806(2) 0.3481(3) 0.0437(10) Uani 1 1 d . . .
H425 H 0.2344 -0.4316 0.3609 0.052 Uiso 1 1 calc R . .
C426 C 0.2120(3) -0.2973(2) 0.3528(2) 0.0342(8) Uani 1 1 d . . .
H426 H 0.1473 -0.2914 0.3695 0.041 Uiso 1 1 calc R . .
C511 C -0.1386(2) 0.2155(2) 0.21727(19) 0.0237(6) Uani 1 1 d . . .
C512 C -0.2038(3) 0.2346(2) 0.1536(2) 0.0361(8) Uani 1 1 d . . .
H512 H -0.2201 0.1882 0.1217 0.043 Uiso 1 1 calc R . .
C513 C -0.2448(3) 0.3208(3) 0.1369(3) 0.0464(10) Uani 1 1 d . . .
H513 H -0.2893 0.3335 0.0937 0.056 Uiso 1 1 calc R . .
C514 C -0.2213(3) 0.3884(3) 0.1827(3) 0.0451(10) Uani 1 1 d . . .
H514 H -0.2491 0.4476 0.1707 0.054 Uiso 1 1 calc R . .
C515 C -0.1574(3) 0.3703(2) 0.2459(2) 0.0373(8) Uani 1 1 d . . .
H515 H -0.1413 0.4169 0.2777 0.045 Uiso 1 1 calc R . .
C516 C -0.1166(2) 0.2839(2) 0.2632(2) 0.0271(7) Uani 1 1 d . . .
H516 H -0.0730 0.2715 0.3071 0.033 Uiso 1 1 calc R . .
C521 C -0.0158(2) -0.0817(2) 0.11528(19) 0.0255(7) Uani 1 1 d . . .
C522 C -0.0802(3) -0.0734(3) 0.0510(2) 0.0391(9) Uani 1 1 d . . .
H522 H -0.1323 -0.0273 0.0504 0.047 Uiso 1 1 calc R . .
C523 C -0.0696(3) -0.1311(3) -0.0120(2) 0.0497(11) Uani 1 1 d . . .
H523 H -0.1143 -0.1247 -0.0553 0.060 Uiso 1 1 calc R . .
C524 C 0.0062(3) -0.1981(3) -0.0118(2) 0.0447(10) Uani 1 1 d . . .
H524 H 0.0135 -0.2381 -0.0548 0.054 Uiso 1 1 calc R . .
C525 C 0.0716(3) -0.2069(3) 0.0512(2) 0.0432(10) Uani 1 1 d . . .
H525 H 0.1245 -0.2522 0.0508 0.052 Uiso 1 1 calc R . .
C526 C 0.0599(3) -0.1494(2) 0.1149(2) 0.0339(8) Uani 1 1 d . . .
H526 H 0.1041 -0.1565 0.1586 0.041 Uiso 1 1 calc R . .
H6 H -0.0327(12) 0.1306(13) 0.4740(19) 0.041 Uiso 1 1 d D . .
H81 H 0.402(5) 0.515(5) 0.615(3) 0.041 Uiso 0.50 1 d PD B 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
O32 Er1 O31 74.73(7) . .
O32 Er1 O6 78.87(7) . .
O31 Er1 O6 140.29(7) . .
O32 Er1 O41 100.27(8) . .
O31 Er1 O41 86.49(7) . .
O6 Er1 O41 69.57(7) . .
O32 Er1 O1 144.17(7) . .
O31 Er1 O1 140.83(7) . .
O6 Er1 O1 71.99(7) . .
O41 Er1 O1 88.82(7) . .
O32 Er1 O2 81.57(8) . .
O31 Er1 O2 134.17(7) . .
O6 Er1 O2 68.43(7) . .
O41 Er1 O2 136.70(7) . .
O1 Er1 O2 68.72(7) . .
O32 Er1 N11 147.73(8) . .
O31 Er1 N11 73.02(8) . .
O6 Er1 N11 127.42(7) . .
O41 Er1 N11 76.76(8) . .
O1 Er1 N11 68.06(7) . .
O2 Er1 N11 122.86(8) . .
O32 Er1 N21 92.58(8) . .
O31 Er1 N21 74.94(8) . .
O6 Er1 N21 135.86(7) . .
O41 Er1 N21 153.81(7) . .
O1 Er1 N21 94.02(8) . .
O2 Er1 N21 67.49(7) . .
N11 Er1 N21 80.20(8) . .
O32 Er1 Er2 102.95(5) . 2_556
O31 Er1 Er2 175.58(5) . 2_556
O6 Er1 Er2 41.32(5) . 2_556
O41 Er1 Er2 97.68(5) . 2_556
O1 Er1 Er2 41.25(5) . 2_556
O2 Er1 Er2 41.41(5) . 2_556
N11 Er1 Er2 109.30(6) . 2_556
N21 Er1 Er2 101.57(6) . 2_556
O32 Er1 Er2 97.20(6) . .
O31 Er1 Er2 121.49(5) . .
O6 Er1 Er2 34.44(5) . .
O41 Er1 Er2 36.98(5) . .
O1 Er1 Er2 69.76(5) . .
O2 Er1 Er2 99.73(5) . .
N11 Er1 Er2 98.55(6) . .
N21 Er1 Er2 162.64(6) . .
Er2 Er1 Er2 62.281(4) 2_556 .
O52 Er2 O51 73.28(7) . .
O52 Er2 O6 147.51(7) . .
O51 Er2 O6 81.27(7) . .
O52 Er2 O42 77.06(7) . .
O51 Er2 O42 138.69(7) . .
O6 Er2 O42 112.11(7) . .
O52 Er2 O1 117.16(7) . 2_556
O51 Er2 O1 79.67(7) . 2_556
O6 Er2 O1 76.53(7) . 2_556
O42 Er2 O1 140.46(7) . 2_556
O52 Er2 O2 78.92(7) . 2_556
O51 Er2 O2 121.38(7) . 2_556
O6 Er2 O2 132.62(7) . 2_556
O42 Er2 O2 79.18(7) . 2_556
O1 Er2 O2 68.92(7) 2_556 2_556
O52 Er2 O6 140.09(7) . 2_556
O51 Er2 O6 143.13(7) . 2_556
O6 Er2 O6 71.10(7) . 2_556
O42 Er2 O6 76.01(7) . 2_556
O1 Er2 O6 70.65(7) 2_556 2_556
O2 Er2 O6 67.51(7) 2_556 2_556
O52 Er2 O41 86.76(7) . .
O51 Er2 O41 79.05(7) . .
O6 Er2 O41 68.56(7) . .
O42 Er2 O41 71.13(7) . .
O1 Er2 O41 141.29(7) 2_556 .
O2 Er2 O41 149.27(7) 2_556 .
O6 Er2 O41 111.30(7) 2_556 .
O52 Er2 Er1 118.96(5) . 2_556
O51 Er2 Er1 120.02(5) . 2_556
O6 Er2 Er1 91.10(5) . 2_556
O42 Er2 Er1 99.30(5) . 2_556
O1 Er2 Er1 41.16(5) 2_556 2_556
O2 Er2 Er1 41.75(5) 2_556 2_556
O6 Er2 Er1 39.78(4) 2_556 2_556
O41 Er2 Er1 150.57(5) . 2_556
O52 Er2 Er1 122.59(5) . .
O51 Er2 Er1 86.55(5) . .
O6 Er2 Er1 34.22(5) . .
O42 Er2 Er1 85.82(5) . .
O1 Er2 Er1 110.73(5) 2_556 .
O2 Er2 Er1 150.26(5) 2_556 .
O6 Er2 Er1 84.07(5) 2_556 .
O41 Er2 Er1 36.14(5) . .
Er1 Er2 Er1 117.718(4) 2_556 .
O52 Er2 Er2 171.51(5) . 2_556
O51 Er2 Er2 113.95(5) . 2_556
O6 Er2 Er2 36.08(5) . 2_556
O42 Er2 Er2 94.46(5) . 2_556
O1 Er2 Er2 69.66(5) 2_556 2_556
O2 Er2 Er2 99.94(5) 2_556 2_556
O6 Er2 Er2 35.02(5) 2_556 2_556
O41 Er2 Er2 90.25(5) . 2_556
Er1 Er2 Er2 62.179(4) 2_556 2_556
Er1 Er2 Er2 55.540(4) . 2_556
N12 S1 N11 99.69(14) . .
N22 S2 N21 100.33(14) . .
C16 O1 Er1 120.23(17) . .
C16 O1 Er2 140.60(18) . 2_556
Er1 O1 Er2 97.59(7) . 2_556
C26 O2 Er2 137.73(18) . 2_556
C26 O2 Er1 119.68(17) . .
Er2 O2 Er1 96.84(7) 2_556 .
Er1 O6 Er2 111.34(8) . .
Er1 O6 Er2 98.90(7) . 2_556
Er2 O6 Er2 108.90(7) . 2_556
Er1 O6 H6 110.0(15) . .
Er2 O6 H6 111.6(16) . .
Er2 O6 H6 115(2) 2_556 .
C31 O31 Er1 134.86(18) . .
C32 O32 Er1 137.75(19) . .
C41 O41 Er1 132.32(17) . .
C41 O41 Er2 118.68(17) . .
Er1 O41 Er2 106.88(8) . .
C42 O42 Er2 128.8(2) . .
C51 O51 Er2 136.17(19) . .
C52 O52 Er2 136.4(2) . .
C11 N11 S1 106.4(2) . .
C11 N11 Er1 111.80(18) . .
S1 N11 Er1 140.39(14) . .
C12 N12 S1 108.0(2) . .
C21 N21 S2 106.1(2) . .
C21 N21 Er1 111.03(18) . .
S2 N21 Er1 141.36(14) . .
C22 N22 S2 107.4(2) . .
N11 C11 C16 122.4(3) . .
N11 C11 C12 114.1(3) . .
C16 C11 C12 123.5(3) . .
N12 C12 C13 129.3(3) . .
N12 C12 C11 111.9(3) . .
C13 C12 C11 118.8(3) . .
C14 C13 C12 116.7(3) . .
C14 C13 H13 121.7 . .
C12 C13 H13 121.7 . .
C13 C14 C15 124.6(3) . .
C13 C14 H14 117.7 . .
C15 C14 H14 117.7 . .
C16 C15 C14 120.3(3) . .
C16 C15 H15 119.9 . .
C14 C15 H15 119.9 . .
O1 C16 C15 127.8(3) . .
O1 C16 C11 116.1(3) . .
C15 C16 C11 116.1(3) . .
N21 C21 C26 122.2(3) . .
N21 C21 C22 114.2(3) . .
C26 C21 C22 123.6(3) . .
N22 C22 C23 129.1(3) . .
N22 C22 C21 111.9(3) . .
C23 C22 C21 119.0(3) . .
C24 C23 C22 117.0(3) . .
C24 C23 H23 121.5 . .
C22 C23 H23 121.5 . .
C23 C24 C25 124.1(3) . .
C23 C24 H24 117.9 . .
C25 C24 H24 117.9 . .
C26 C25 C24 120.6(3) . .
C26 C25 H25 119.7 . .
C24 C25 H25 119.7 . .
O2 C26 C25 127.5(3) . .
O2 C26 C21 116.7(3) . .
C25 C26 C21 115.7(3) . .
O31 C31 C33 124.3(3) . .
O31 C31 C311 116.3(3) . .
C33 C31 C311 119.3(3) . .
O32 C32 C33 123.7(3) . .
O32 C32 C321 116.0(3) . .
C33 C32 C321 120.3(3) . .
C32 C33 C31 124.2(3) . .
C32 C33 H33 117.9 . .
C31 C33 H33 117.9 . .
O41 C41 C43 122.3(3) . .
O41 C41 C411 116.9(3) . .
C43 C41 C411 120.7(3) . .
O42 C42 C43 124.4(3) . .
O42 C42 C421 117.8(3) . .
C43 C42 C421 117.8(3) . .
C41 C43 C42 123.7(3) . .
C41 C43 H43 118.1 . .
C42 C43 H43 118.1 . .
O51 C51 C53 124.6(3) . .
O51 C51 C511 116.4(3) . .
C53 C51 C511 119.0(3) . .
O52 C52 C53 124.7(3) . .
O52 C52 C521 116.1(3) . .
C53 C52 C521 119.1(3) . .
C52 C53 C51 123.1(3) . .
C52 C53 H53 118.4 . .
C51 C53 H53 118.4 . .
C62 C61 C66 117.7(5) . .
C62 C61 C67 121.0(6) . .
C66 C61 C67 121.4(6) . .
C63 C62 C61 121.0(5) . .
C63 C62 H62 119.5 . .
C61 C62 H62 119.5 . .
C64 C63 C62 120.1(5) . .
C64 C63 H63 120.0 . .
C62 C63 H63 120.0 . .
C65 C64 C63 120.9(5) . .
C65 C64 H64 119.6 . .
C63 C64 H64 119.6 . .
C64 C65 C66 119.4(5) . .
C64 C65 H65 120.3 . .
C66 C65 H65 120.3 . .
C65 C66 C61 121.0(5) . .
C65 C66 H66 119.5 . .
C61 C66 H66 119.5 . .
C61 C67 H67A 109.5 . .
C61 C67 H67B 109.5 . .
H67A C67 H67B 109.5 . .
C61 C67 H67C 109.5 . .
H67A C67 H67C 109.5 . .
H67B C67 H67C 109.5 . .
C72 C71 C76 118.1(6) . .
C72 C71 C77 120.5(6) . .
C76 C71 C77 121.2(6) . .
C71 C72 C73 119.2(5) . .
C71 C72 H72 120.4 . .
C73 C72 H72 120.4 . .
C74 C73 C72 122.1(5) . .
C74 C73 H73 118.9 . .
C72 C73 H73 118.9 . .
C73 C74 C75 119.2(5) . .
C73 C74 H74 120.4 . .
C75 C74 H74 120.4 . .
C76 C75 C74 116.8(6) . .
C76 C75 H75 121.6 . .
C74 C75 H75 121.6 . .
C71 C76 C75 123.6(5) . .
C71 C76 H76 118.2 . .
C75 C76 H76 118.2 . .
C71 C77 H77A 109.5 . .
C71 C77 H77B 109.5 . .
H77A C77 H77B 109.5 . .
C71 C77 H77C 109.5 . .
H77A C77 H77C 109.5 . .
H77B C77 H77C 109.5 . .
C83 C81 C82 117.5(5) 2_666 .
C83 C81 C84 116.6(5) 2_666 .
C82 C81 C84 125.6(5) . .
C83 C81 H81 120(3) 2_666 .
C82 C81 H81 123(3) . .
C81 C82 C83 122.4(4) . .
C81 C82 H82 118.8 . .
C83 C82 H82 118.8 . .
C81 C83 C82 120.1(5) 2_666 .
C81 C83 H83 119.9 2_666 .
C82 C83 H83 119.9 . .
C81 C84 H84A 109.5 . .
C81 C84 H84B 109.5 . .
H84A C84 H84B 109.5 . .
C81 C84 H84C 109.5 . .
H84A C84 H84C 109.5 . .
H84B C84 H84C 109.5 . .
C316 C311 C312 118.1(3) . .
C316 C311 C31 119.5(3) . .
C312 C311 C31 122.4(3) . .
C313 C312 C311 120.2(3) . .
C313 C312 H312 119.9 . .
C311 C312 H312 119.9 . .
C314 C313 C312 120.6(4) . .
C314 C313 H313 119.7 . .
C312 C313 H313 119.7 . .
C315 C314 C313 119.2(3) . .
C315 C314 H314 120.4 . .
C313 C314 H314 120.4 . .
C314 C315 C316 120.6(4) . .
C314 C315 H315 119.7 . .
C316 C315 H315 119.7 . .
C315 C316 C311 121.3(3) . .
C315 C316 H316 119.3 . .
C311 C316 H316 119.3 . .
C322 C321 C326 118.5(3) . .
C322 C321 C32 122.9(3) . .
C326 C321 C32 118.6(3) . .
C323 C322 C321 120.7(3) . .
C323 C322 H322 119.7 . .
C321 C322 H322 119.7 . .
C324 C323 C322 120.2(3) . .
C324 C323 H323 119.9 . .
C322 C323 H323 119.9 . .
C323 C324 C325 119.8(3) . .
C323 C324 H324 120.1 . .
C325 C324 H324 120.1 . .
C326 C325 C324 120.2(3) . .
C326 C325 H325 119.9 . .
C324 C325 H325 119.9 . .
C325 C326 C321 120.7(3) . .
C325 C326 H326 119.7 . .
C321 C326 H326 119.7 . .
C416 C411 C412 118.8(3) . .
C416 C411 C41 118.2(3) . .
C412 C411 C41 123.0(3) . .
C413 C412 C411 121.0(4) . .
C413 C412 H412 119.5 . .
C411 C412 H412 119.5 . .
C412 C413 C414 119.6(4) . .
C412 C413 H413 120.2 . .
C414 C413 H413 120.2 . .
C415 C414 C413 120.5(4) . .
C415 C414 H414 119.8 . .
C413 C414 H414 119.8 . .
C414 C415 C416 119.7(4) . .
C414 C415 H415 120.2 . .
C416 C415 H415 120.2 . .
C411 C416 C415 120.5(3) . .
C411 C416 H416 119.8 . .
C415 C416 H416 119.8 . .
C422 C421 C426 119.9(3) . .
C422 C421 C42 121.6(3) . .
C426 C421 C42 118.5(3) . .
C421 C422 C423 119.9(4) . .
C421 C422 H422 120.0 . .
C423 C422 H422 120.0 . .
C424 C423 C422 119.9(4) . .
C424 C423 H423 120.0 . .
C422 C423 H423 120.0 . .
C425 C424 C423 119.8(4) . .
C425 C424 H424 120.1 . .
C423 C424 H424 120.1 . .
C424 C425 C426 120.7(4) . .
C424 C425 H425 119.6 . .
C426 C425 H425 119.6 . .
C425 C426 C421 119.8(3) . .
C425 C426 H426 120.1 . .
C421 C426 H426 120.1 . .
C516 C511 C512 118.9(3) . .
C516 C511 C51 119.5(3) . .
C512 C511 C51 121.6(3) . .
C513 C512 C511 120.1(3) . .
C513 C512 H512 119.9 . .
C511 C512 H512 119.9 . .
C514 C513 C512 120.3(4) . .
C514 C513 H513 119.8 . .
C512 C513 H513 119.8 . .
C513 C514 C515 120.0(3) . .
C513 C514 H514 120.0 . .
C515 C514 H514 120.0 . .
C514 C515 C516 119.9(3) . .
C514 C515 H515 120.1 . .
C516 C515 H515 120.1 . .
C511 C516 C515 120.8(3) . .
C511 C516 H516 119.6 . .
C515 C516 H516 119.6 . .
C526 C521 C522 118.5(3) . .
C526 C521 C52 119.8(3) . .
C522 C521 C52 121.6(3) . .
C523 C522 C521 121.2(4) . .
C523 C522 H522 119.4 . .
C521 C522 H522 119.4 . .
C524 C523 C522 119.8(4) . .
C524 C523 H523 120.1 . .
C522 C523 H523 120.1 . .
C523 C524 C525 120.0(3) . .
C523 C524 H524 120.0 . .
C525 C524 H524 120.0 . .
C524 C525 C526 119.9(4) . .
C524 C525 H525 120.0 . .
C526 C525 H525 120.0 . .
C521 C526 C525 120.6(4) . .
C521 C526 H526 119.7 . .
C525 C526 H526 119.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Er1 O32 2.233(2) .
Er1 O31 2.299(2) .
Er1 O6 2.2997(18) .
Er1 O41 2.347(2) .
Er1 O1 2.358(2) .
Er1 O2 2.381(2) .
Er1 N11 2.509(2) .
Er1 N21 2.533(3) .
Er1 Er2 3.55074(18) 2_556
Er1 Er2 3.80869(18) .
Er2 O52 2.278(2) .
Er2 O51 2.295(2) .
Er2 O6 2.3123(19) .
Er2 O42 2.349(2) .
Er2 O1 2.3619(19) 2_556
Er2 O2 2.3653(19) 2_556
Er2 O6 2.373(2) 2_556
Er2 O41 2.3940(19) .
Er2 Er1 3.55072(19) 2_556
Er2 Er2 3.8122(3) 2_556
S1 N12 1.609(3) .
S1 N11 1.630(2) .
S2 N22 1.613(3) .
S2 N21 1.626(3) .
O1 C16 1.338(3) .
O1 Er2 2.3618(19) 2_556
O2 C26 1.328(3) .
O2 Er2 2.3654(19) 2_556
O6 Er2 2.373(2) 2_556
O6 H6 0.820(16) .
O31 C31 1.273(4) .
O32 C32 1.270(3) .
O41 C41 1.317(3) .
O42 C42 1.252(4) .
O51 C51 1.271(4) .
O52 C52 1.271(4) .
N11 C11 1.340(4) .
N12 C12 1.346(4) .
N21 C21 1.352(4) .
N22 C22 1.359(4) .
C11 C16 1.420(4) .
C11 C12 1.427(4) .
C12 C13 1.422(5) .
C13 C14 1.363(5) .
C13 H13 0.9500 .
C14 C15 1.427(4) .
C14 H14 0.9500 .
C15 C16 1.376(4) .
C15 H15 0.9500 .
C21 C26 1.416(4) .
C21 C22 1.425(4) .
C22 C23 1.413(5) .
C23 C24 1.359(5) .
C23 H23 0.9500 .
C24 C25 1.430(4) .
C24 H24 0.9500 .
C25 C26 1.376(4) .
C25 H25 0.9500 .
C31 C33 1.404(4) .
C31 C311 1.501(4) .
C32 C33 1.397(4) .
C32 C321 1.503(4) .
C33 H33 0.9500 .
C41 C43 1.385(4) .
C41 C411 1.481(4) .
C42 C43 1.429(4) .
C42 C421 1.498(4) .
C43 H43 0.9500 .
C51 C53 1.395(4) .
C51 C511 1.503(4) .
C52 C53 1.394(4) .
C52 C521 1.507(4) .
C53 H53 0.9500 .
C61 C62 1.390(8) .
C61 C66 1.391(8) .
C61 C67 1.506(7) .
C62 C63 1.375(7) .
C62 H62 0.9500 .
C63 C64 1.366(7) .
C63 H63 0.9500 .
C64 C65 1.360(7) .
C64 H64 0.9500 .
C65 C66 1.391(7) .
C65 H65 0.9500 .
C66 H66 0.9500 .
C67 H67A 0.9800 .
C67 H67B 0.9800 .
C67 H67C 0.9800 .
C71 C72 1.335(7) .
C71 C76 1.367(8) .
C71 C77 1.480(8) .
C72 C73 1.447(6) .
C72 H72 0.9500 .
C73 C74 1.314(7) .
C73 H73 0.9500 .
C74 C75 1.409(7) .
C74 H74 0.9500 .
C75 C76 1.393(8) .
C75 H75 0.9500 .
C76 H76 0.9500 .
C77 H77A 0.9800 .
C77 H77B 0.9800 .
C77 H77C 0.9800 .
C81 C83 1.373(6) 2_666
C81 C82 1.384(7) .
C81 C84 1.607(9) .
C81 H81 0.940(19) .
C82 C83 1.394(7) .
C82 H82 0.9500 .
C83 C81 1.373(6) 2_666
C83 H83 0.9500 .
C84 H84A 0.9800 .
C84 H84B 0.9800 .
C84 H84C 0.9800 .
C311 C316 1.393(5) .
C311 C312 1.400(5) .
C312 C313 1.392(5) .
C312 H312 0.9500 .
C313 C314 1.390(5) .
C313 H313 0.9500 .
C314 C315 1.374(6) .
C314 H314 0.9500 .
C315 C316 1.379(5) .
C315 H315 0.9500 .
C316 H316 0.9500 .
C321 C322 1.396(4) .
C321 C326 1.396(4) .
C322 C323 1.384(4) .
C322 H322 0.9500 .
C323 C324 1.381(5) .
C323 H323 0.9500 .
C324 C325 1.387(5) .
C324 H324 0.9500 .
C325 C326 1.382(4) .
C325 H325 0.9500 .
C326 H326 0.9500 .
C411 C416 1.390(5) .
C411 C412 1.398(5) .
C412 C413 1.379(5) .
C412 H412 0.9500 .
C413 C414 1.387(6) .
C413 H413 0.9500 .
C414 C415 1.384(6) .
C414 H414 0.9500 .
C415 C416 1.394(5) .
C415 H415 0.9500 .
C416 H416 0.9500 .
C421 C422 1.389(5) .
C421 C426 1.390(5) .
C422 C423 1.399(5) .
C422 H422 0.9500 .
C423 C424 1.386(6) .
C423 H423 0.9500 .
C424 C425 1.381(6) .
C424 H424 0.9500 .
C425 C426 1.388(5) .
C425 H425 0.9500 .
C426 H426 0.9500 .
C511 C516 1.382(4) .
C511 C512 1.397(5) .
C512 C513 1.384(5) .
C512 H512 0.9500 .
C513 C514 1.378(6) .
C513 H513 0.9500 .
C514 C515 1.378(5) .
C514 H514 0.9500 .
C515 C516 1.388(5) .
C515 H515 0.9500 .
C516 H516 0.9500 .
C521 C526 1.387(5) .
C521 C522 1.391(5) .
C522 C523 1.382(5) .
C522 H522 0.9500 .
C523 C524 1.381(6) .
C523 H523 0.9500 .
C524 C525 1.384(6) .
C524 H524 0.9500 .
C525 C526 1.390(5) .
C525 H525 0.9500 .
C526 H526 0.9500 .
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 0.500 0.501 0.000 456 91 ' '
