#------------------------------------------------------------------------------
#$Date: 2019-11-25 01:03:49 +0200 (Mon, 25 Nov 2019) $
#$Revision: 239830 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/35/03/4350301.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_4350301
loop_
_publ_author_name
'Kajiwara, Takashi'
'Katagiri, Kensuke'
'Hasegawa, Miki'
'Ishii, Ayumi'
'Ferbinteanu, Marilena'
'Takaishi, Shinya'
'Ito, Tasuku'
'Yamashita, Masahiro'
'Iki, Nobuhiko'
_publ_section_title
;
 Conformation-controlled luminescent properties of lanthanide clusters
 containing p-tert-butylsulfonylcalix[4]arene.
;
_journal_issue                   13
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4880
_journal_page_last               4882
_journal_paper_doi               10.1021/ic060397t
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C116 H180 Eu2 N6 O36 S8'
_chemical_formula_weight         2795.06
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 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                 95.7910(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.1149(6)
_cell_length_b                   14.5303(6)
_cell_length_c                   26.5117(11)
_cell_measurement_temperature    100(2)
_cell_volume                     6559.4(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.1218
_diffrn_reflns_av_sigmaI/netI    0.1852
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            38901
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    1.152
_exptl_absorpt_correction_T_max  0.8935
_exptl_absorpt_correction_T_min  0.7237
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2920
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.901
_refine_diff_density_min         -1.263
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.824
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     790
_refine_ls_number_reflns         11565
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.824
_refine_ls_R_factor_all          0.1162
_refine_ls_R_factor_gt           0.0574
_refine_ls_shift/su_max          1.431
_refine_ls_shift/su_mean         0.062
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0131P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0918
_refine_ls_wR_factor_ref         0.1050
_reflns_number_gt                6148
_reflns_number_total             11565
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060397tsi20060309_041651.cif
_cod_data_source_block           eu2_cluster
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_atom_site_symetry_multiplicity' was replaced with
'_atom_site_symmetry_multiplicity' as specified in the replacement
file
'/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/lists/replacement-tags.lst'.

Automatic conversion script
Id: cif_correct_tags 6909 2019-04-08 15:41:33Z antanas 

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      P2(1)/n
_cod_database_code               4350301
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Eu Eu 0.063137(6) 0.114941(9) 1.004828(4) 0.02846(3) Uani 1 1 d . . .
S1 S -0.01876(3) -0.03876(4) 0.87126(2) 0.03019(19) Uani 1 1 d . . .
S2 S 0.06702(3) 0.32484(4) 0.88075(2) 0.03115(19) Uani 1 1 d . . .
S3 S 0.29267(3) 0.24819(4) 1.04466(2) 0.03032(19) Uani 1 1 d . . .
S4 S 0.22940(3) -0.12306(4) 1.01954(2) 0.02884(17) Uani 1 1 d . . .
O1 O -0.06482(7) -0.02539(10) 0.91386(5) 0.0311(5) Uani 1 1 d . . .
O2 O -0.05169(7) -0.10215(10) 0.83245(5) 0.0328(5) Uani 1 1 d . . .
O3 O 0.05967(7) 0.12480(10) 0.91944(5) 0.0306(5) Uani 1 1 d . . .
O4 O 0.01326(8) 0.34245(10) 0.91843(5) 0.0344(5) Uani 1 1 d . . .
O5 O 0.07351(8) 0.39515(10) 0.84294(5) 0.0360(5) Uani 1 1 d . . .
O6 O 0.12163(7) 0.25676(9) 0.99047(5) 0.0269(5) Uani 1 1 d . . .
O7 O 0.23111(8) 0.25916(10) 1.07779(5) 0.0321(5) Uani 1 1 d . . .
O8 O 0.36355(8) 0.30000(10) 1.05812(5) 0.0344(5) Uani 1 1 d . . .
O9 O 0.19285(7) 0.08115(9) 1.01106(5) 0.0303(5) Uani 1 1 d . . .
O10 O 0.17271(7) -0.12191(10) 1.05596(5) 0.0328(5) Uani 1 1 d . . .
O11 O 0.27884(8) -0.20374(10) 1.02000(5) 0.0326(5) Uani 1 1 d . . .
O12 O 0.06267(7) -0.04415(9) 0.98046(5) 0.0275(5) Uani 1 1 d . . .
O13 O -0.04322(8) 0.22277(10) 0.98312(6) 0.0402(6) Uani 1 1 d . . .
H1 H -0.0709(9) 0.1967(10) 0.9703(6) 0.021(5) Uiso 1 1 d . . .
H2 H -0.0205(10) 0.2642(12) 0.9534(7) 0.044(6) Uiso 1 1 d . . .
O14 O 0.07292(9) 0.22132(11) 1.07917(6) 0.0483(6) Uani 1 1 d . . .
H3 H 0.1151(11) 0.2383(13) 1.0767(7) 0.059(7) Uiso 1 1 d . . .
H4 H 0.0621(9) 0.2036(11) 1.0991(6) 0.022(5) Uiso 1 1 d . . .
C1 C -0.00634(11) 0.06902(15) 0.84189(8) 0.0298(7) Uani 1 1 d . . .
C2 C -0.03327(11) 0.07964(14) 0.79201(7) 0.0300(7) Uani 1 1 d . . .
H5 H -0.0571 0.0291 0.7737 0.036 Uiso 1 1 calc R . .
C3 C -0.02629(11) 0.16292(15) 0.76780(8) 0.0310(7) Uani 1 1 d . A .
C4 C 0.00775(11) 0.23501(15) 0.79658(8) 0.0295(7) Uani 1 1 d . . .
H6 H 0.0127 0.2934 0.7811 0.035 Uiso 1 1 calc R . .
C5 C 0.03434(11) 0.22389(15) 0.84678(8) 0.0288(7) Uani 1 1 d . . .
C6 C 0.03134(11) 0.13785(14) 0.87304(8) 0.0292(7) Uani 1 1 d . . .
C7 C -0.05798(12) 0.17800(15) 0.71122(8) 0.0361(8) Uani 1 1 d . . .
C8 C -0.1209(2) 0.2514(2) 0.70898(14) 0.0480(11) Uiso 0.6410(19) 1 d P A 1
H7A H -0.1368 0.2674 0.6735 0.072 Uiso 0.50 1 calc PR A 1
H8A H -0.1001 0.3063 0.7272 0.072 Uiso 0.50 1 calc PR A 1
H9A H -0.1663 0.2282 0.7247 0.072 Uiso 0.50 1 calc PR A 1
C9A C -0.0914(2) 0.0885(2) 0.68609(13) 0.0482(11) Uiso 0.6410(19) 1 d P A 1
H10A H -0.1368 0.0682 0.7029 0.072 Uiso 0.50 1 calc PR A 1
H11A H -0.0509 0.0406 0.6892 0.072 Uiso 0.50 1 calc PR A 1
H12A H -0.1077 0.1000 0.6501 0.072 Uiso 0.50 1 calc PR A 1
C10A C 0.01368(19) 0.2075(2) 0.68393(13) 0.0444(11) Uiso 0.6410(19) 1 d P A 1
H13A H -0.0029 0.2181 0.6479 0.067 Uiso 0.50 1 calc PR A 1
H14A H 0.0535 0.1588 0.6873 0.067 Uiso 0.50 1 calc PR A 1
H15A H 0.0359 0.2644 0.6992 0.067 Uiso 0.50 1 calc PR A 1
C8B C -0.1461(3) 0.1744(4) 0.7061(2) 0.047(2) Uiso 0.3590(19) 1 d P A 2
H7B H -0.1662 0.1873 0.6709 0.071 Uiso 0.50 1 calc PR A 2
H8B H -0.1663 0.2205 0.7284 0.071 Uiso 0.50 1 calc PR A 2
H9B H -0.1633 0.1130 0.7156 0.071 Uiso 0.50 1 calc PR A 2
C9B C -0.0243(4) 0.1099(4) 0.6772(2) 0.062(2) Uiso 0.3590(19) 1 d P A 2
H10B H -0.0405 0.0477 0.6859 0.093 Uiso 0.50 1 calc PR A 2
H11B H 0.0332 0.1139 0.6815 0.093 Uiso 0.50 1 calc PR A 2
H12B H -0.0434 0.1233 0.6419 0.093 Uiso 0.50 1 calc PR A 2
C10B C -0.0311(4) 0.2679(4) 0.6896(2) 0.055(2) Uiso 0.3590(19) 1 d P A 2
H13B H -0.0381 0.2651 0.6525 0.083 Uiso 0.50 1 calc PR A 2
H14B H 0.0245 0.2779 0.7010 0.083 Uiso 0.50 1 calc PR A 2
H15B H -0.0624 0.3187 0.7013 0.083 Uiso 0.50 1 calc PR A 2
C11 C 0.16227(11) 0.30856(14) 0.91158(7) 0.0236(7) Uani 1 1 d . . .
C12 C 0.22225(11) 0.33533(14) 0.88374(8) 0.0279(7) Uani 1 1 d . . .
H16 H 0.2090 0.3555 0.8499 0.034 Uiso 1 1 calc R . .
C13 C 0.30154(11) 0.33437(14) 0.90277(7) 0.0243(7) Uani 1 1 d . . .
C14 C 0.31694(12) 0.30569(13) 0.95243(8) 0.0270(7) Uani 1 1 d . . .
H17 H 0.3699 0.3041 0.9672 0.032 Uiso 1 1 calc R . .
C15 C 0.25830(11) 0.27924(14) 0.98135(8) 0.0274(7) Uani 1 1 d . . .
C16 C 0.17630(12) 0.27901(14) 0.96337(8) 0.0275(7) Uani 1 1 d . . .
C17 C 0.36446(12) 0.36637(14) 0.86945(8) 0.0321(8) Uani 1 1 d . . .
C18 C 0.37095(12) 0.29748(16) 0.82662(8) 0.0481(9) Uani 1 1 d . . .
H18 H 0.3906 0.2387 0.8409 0.072 Uiso 1 1 calc R . .
H19 H 0.4073 0.3212 0.8035 0.072 Uiso 1 1 calc R . .
H20 H 0.3191 0.2883 0.8080 0.072 Uiso 1 1 calc R . .
C19 C 0.34332(13) 0.46156(15) 0.84682(8) 0.0490(9) Uani 1 1 d . . .
H21 H 0.2917 0.4587 0.8271 0.073 Uiso 1 1 calc R . .
H22 H 0.3830 0.4802 0.8246 0.073 Uiso 1 1 calc R . .
H23 H 0.3418 0.5065 0.8743 0.073 Uiso 1 1 calc R . .
C20 C 0.44613(11) 0.37160(15) 0.89959(8) 0.0377(8) Uani 1 1 d . . .
H24 H 0.4435 0.4110 0.9294 0.057 Uiso 1 1 calc R . .
H25 H 0.4839 0.3974 0.8780 0.057 Uiso 1 1 calc R . .
H26 H 0.4630 0.3097 0.9106 0.057 Uiso 1 1 calc R . .
C21 C 0.31988(11) 0.13052(14) 1.04305(7) 0.0251(7) Uani 1 1 d . . .
C22 C 0.39681(11) 0.10962(16) 1.06264(7) 0.0339(7) Uani 1 1 d . . .
H27 H 0.4316 0.1584 1.0732 0.041 Uiso 1 1 calc R . .
C23 C 0.42380(12) 0.01941(15) 1.06702(8) 0.0330(8) Uani 1 1 d . . .
C24 C 0.37024(11) -0.05027(15) 1.05127(7) 0.0304(7) Uani 1 1 d . . .
H28 H 0.3864 -0.1128 1.0540 0.036 Uiso 1 1 calc R . .
C25 C 0.29379(11) -0.02950(14) 1.03164(8) 0.0246(7) Uani 1 1 d . . .
C26 C 0.26459(12) 0.06245(15) 1.02747(8) 0.0281(7) Uani 1 1 d . . .
C27 C 0.50602(13) -0.00531(16) 1.09354(9) 0.0453(9) Uani 1 1 d . . .
C28 C 0.49925(15) -0.0147(2) 1.15056(9) 0.0963(14) Uani 1 1 d . . .
H29 H 0.5507 -0.0306 1.1680 0.144 Uiso 1 1 calc R . .
H30 H 0.4614 -0.0632 1.1563 0.144 Uiso 1 1 calc R . .
H31 H 0.4814 0.0438 1.1638 0.144 Uiso 1 1 calc R . .
C29 C 0.53615(13) -0.09405(15) 1.07272(10) 0.0727(11) Uani 1 1 d . . .
H32 H 0.5393 -0.0876 1.0362 0.109 Uiso 1 1 calc R . .
H33 H 0.5002 -0.1444 1.0789 0.109 Uiso 1 1 calc R . .
H34 H 0.5885 -0.1076 1.0896 0.109 Uiso 1 1 calc R . .
C30 C 0.56456(12) 0.07139(15) 1.08451(9) 0.0563(10) Uani 1 1 d . . .
H35 H 0.6178 0.0516 1.0970 0.084 Uiso 1 1 calc R . .
H36 H 0.5511 0.1270 1.1026 0.084 Uiso 1 1 calc R . .
H37 H 0.5623 0.0845 1.0481 0.084 Uiso 1 1 calc R . .
C31 C 0.18114(11) -0.11468(15) 0.95695(7) 0.0273(7) Uani 1 1 d . . .
C32 C 0.10486(11) -0.07584(14) 0.94647(8) 0.0277(7) Uani 1 1 d . . .
C33 C 0.07646(11) -0.08103(14) 0.89417(8) 0.0257(7) Uani 1 1 d . . .
C34 C 0.11727(11) -0.12370(14) 0.85844(7) 0.0281(7) Uani 1 1 d . . .
H38 H 0.0945 -0.1243 0.8242 0.034 Uiso 1 1 calc R . .
C35 C 0.18902(11) -0.16548(14) 0.86954(8) 0.0257(7) Uani 1 1 d . . .
C36 C 0.22050(11) -0.15753(14) 0.92017(8) 0.0272(7) Uani 1 1 d . . .
H39 H 0.2711 -0.1826 0.9298 0.033 Uiso 1 1 calc R . .
C37 C 0.22944(12) -0.21934(14) 0.82998(8) 0.0289(7) Uani 1 1 d . . .
C38 C 0.26258(12) -0.15277(14) 0.79343(8) 0.0385(8) Uani 1 1 d . . .
H40 H 0.2198 -0.1161 0.7762 0.058 Uiso 1 1 calc R . .
H41 H 0.2887 -0.1874 0.7682 0.058 Uiso 1 1 calc R . .
H42 H 0.3006 -0.1118 0.8122 0.058 Uiso 1 1 calc R . .
C39 C 0.29658(12) -0.27966(15) 0.85382(8) 0.0445(9) Uani 1 1 d . . .
H43 H 0.3178 -0.3164 0.8274 0.067 Uiso 1 1 calc R . .
H44 H 0.2768 -0.3208 0.8789 0.067 Uiso 1 1 calc R . .
H45 H 0.3381 -0.2405 0.8704 0.067 Uiso 1 1 calc R . .
C40 C 0.16963(12) -0.28353(14) 0.80078(8) 0.0371(8) Uani 1 1 d . . .
H46 H 0.1270 -0.2468 0.7834 0.056 Uiso 1 1 calc R . .
H47 H 0.1480 -0.3260 0.8245 0.056 Uiso 1 1 calc R . .
H48 H 0.1957 -0.3188 0.7757 0.056 Uiso 1 1 calc R . .
N1 N 0.22299(10) 0.55552(12) 1.08029(7) 0.0399(7) Uani 1 1 d . . .
C41 C 0.19594(13) 0.47777(16) 1.11265(9) 0.0451(9) Uani 1 1 d . . .
H49 H 0.1783 0.4263 1.0898 0.054 Uiso 1 1 calc R . .
H50 H 0.2421 0.4557 1.1349 0.054 Uiso 1 1 calc R . .
C42 C 0.13101(12) 0.49824(15) 1.14569(9) 0.0412(8) Uani 1 1 d . . .
H51 H 0.1492 0.5458 1.1709 0.049 Uiso 1 1 calc R . .
H52 H 0.0850 0.5232 1.1244 0.049 Uiso 1 1 calc R . .
C43 C 0.10655(13) 0.41348(15) 1.17300(9) 0.0469(9) Uani 1 1 d . . .
H53 H 0.1536 0.3858 1.1919 0.056 Uiso 1 1 calc R . .
H54 H 0.0847 0.3679 1.1476 0.056 Uiso 1 1 calc R . .
C44 C 0.04626(13) 0.43236(18) 1.20958(9) 0.0629(11) Uani 1 1 d . . .
H55 H 0.0688 0.4738 1.2364 0.094 Uiso 1 1 calc R . .
H56 H 0.0310 0.3743 1.2247 0.094 Uiso 1 1 calc R . .
H57 H -0.0001 0.4612 1.1914 0.094 Uiso 1 1 calc R . .
C45 C 0.15621(12) 0.58463(14) 1.04127(8) 0.0396(8) Uani 1 1 d . . .
H58 H 0.1730 0.6407 1.0241 0.048 Uiso 1 1 calc R . .
H59 H 0.1108 0.6019 1.0596 0.048 Uiso 1 1 calc R . .
C46 C 0.12794(13) 0.51488(15) 1.00061(9) 0.0464(9) Uani 1 1 d . . .
H60 H 0.1046 0.4612 1.0165 0.056 Uiso 1 1 calc R . .
H61 H 0.1730 0.4929 0.9833 0.056 Uiso 1 1 calc R . .
C47 C 0.06707(13) 0.55858(15) 0.96207(9) 0.0468(9) Uani 1 1 d . . .
H62 H 0.0303 0.5958 0.9802 0.056 Uiso 1 1 calc R . .
H63 H 0.0364 0.5094 0.9434 0.056 Uiso 1 1 calc R . .
C48 C 0.10420(13) 0.61991(17) 0.92425(9) 0.0576(10) Uani 1 1 d . . .
H64 H 0.1333 0.6699 0.9425 0.086 Uiso 1 1 calc R . .
H65 H 0.0629 0.6459 0.9001 0.086 Uiso 1 1 calc R . .
H66 H 0.1402 0.5833 0.9059 0.086 Uiso 1 1 calc R . .
C49 C 0.29337(12) 0.52049(16) 1.05602(10) 0.0552(10) Uani 1 1 d . . .
H67 H 0.2770 0.4670 1.0343 0.066 Uiso 1 1 calc R . .
H68 H 0.3333 0.4987 1.0830 0.066 Uiso 1 1 calc R . .
C50 C 0.33073(14) 0.59148(17) 1.02423(10) 0.0707(11) Uani 1 1 d . . .
H69 H 0.2902 0.6154 0.9983 0.085 Uiso 1 1 calc R . .
H70 H 0.3493 0.6436 1.0463 0.085 Uiso 1 1 calc R . .
C51 C 0.39545(14) 0.55723(18) 0.99931(10) 0.0668(11) Uani 1 1 d . . .
H71 H 0.3762 0.5066 0.9763 0.080 Uiso 1 1 calc R . .
H72 H 0.4348 0.5308 1.0252 0.080 Uiso 1 1 calc R . .
C52 C 0.43617(12) 0.62841(16) 0.96869(9) 0.0555(10) Uani 1 1 d . . .
H73 H 0.3983 0.6538 0.9421 0.083 Uiso 1 1 calc R . .
H74 H 0.4794 0.5991 0.9532 0.083 Uiso 1 1 calc R . .
H75 H 0.4570 0.6781 0.9912 0.083 Uiso 1 1 calc R . .
C53 C 0.24434(13) 0.64047(15) 1.11283(9) 0.0483(9) Uani 1 1 d . B .
H76 H 0.1971 0.6612 1.1284 0.058 Uiso 1 1 calc R . .
H77 H 0.2598 0.6906 1.0906 0.058 Uiso 1 1 calc R . .
C54 C 0.31098(14) 0.62464(18) 1.15500(10) 0.0648(10) Uani 1 1 d . . .
C55A C 0.3162(2) 0.7245(3) 1.18903(14) 0.0452(11) Uiso 0.636(2) 1 d P B 1
C56A C 0.3897(3) 0.7120(3) 1.21883(17) 0.0728(15) Uiso 0.636(2) 1 d P B 1
C55B C 0.3329(5) 0.6990(5) 1.1731(3) 0.076(3) Uiso 0.364(2) 1 d P B 2
C56B C 0.3502(4) 0.7892(4) 1.1663(2) 0.0433(19) Uiso 0.364(2) 1 d P B 2
N2 N 0.23105(13) 0.09583(16) 0.82765(10) 0.0967(10) Uani 1 1 d . . .
O15 O 0.30227(12) 0.07672(13) 0.81464(8) 0.0907(9) Uani 1 1 d . . .
O16 O 0.18240(10) 0.11497(19) 0.79879(7) 0.1650(12) Uani 1 1 d . . .
C57 C 0.23368(13) 0.08887(16) 0.88200(9) 0.0645(11) Uani 1 1 d . . .
H78 H 0.1801 0.0889 0.8919 0.097 Uiso 1 1 calc R . .
H79 H 0.2627 0.1414 0.8977 0.097 Uiso 1 1 calc R . .
H80 H 0.2601 0.0316 0.8933 0.097 Uiso 1 1 calc R . .
N3 N 0.24918(12) 0.51437(16) 1.29361(8) 0.0747(10) Uani 1 1 d . . .
O17 O 0.26067(16) 0.44275(19) 1.28153(9) 0.1801(14) Uani 1 1 d . . .
O18 O 0.23360(17) 0.56966(18) 1.26376(8) 0.1785(15) Uani 1 1 d . . .
C58 C 0.25291(13) 0.53802(17) 1.34763(8) 0.0548(10) Uani 1 1 d . . .
H81 H 0.2861 0.4933 1.3674 0.082 Uiso 1 1 calc R . .
H82 H 0.1999 0.5367 1.3586 0.082 Uiso 1 1 calc R . .
H83 H 0.2752 0.5998 1.3530 0.082 Uiso 1 1 calc R . .
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'
Eu Eu -0.1578 3.6682 '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
O3 Eu O9 90.76(5) . .
O3 Eu O6 75.52(5) . .
O9 Eu O6 76.71(5) . .
O3 Eu O12 78.03(5) . .
O9 Eu O12 77.72(4) . .
O6 Eu O12 142.62(5) . .
O3 Eu O13 77.21(5) . .
O9 Eu O13 149.79(5) . .
O6 Eu O13 73.48(5) . .
O12 Eu O13 125.17(4) . .
O3 Eu O12 104.53(4) . 3_557
O9 Eu O12 140.15(5) . 3_557
O6 Eu O12 142.41(4) . 3_557
O12 Eu O12 70.11(5) . 3_557
O13 Eu O12 70.06(5) . 3_557
O3 Eu O14 138.01(5) . .
O9 Eu O14 95.14(5) . .
O6 Eu O14 65.63(5) . .
O12 Eu O14 143.79(5) . .
O13 Eu O14 77.08(5) . .
O12 Eu O14 97.13(5) 3_557 .
O3 Eu O1 152.47(5) . 3_557
O9 Eu O1 84.20(4) . 3_557
O6 Eu O1 128.84(4) . 3_557
O12 Eu O1 74.45(4) . 3_557
O13 Eu O1 118.72(5) . 3_557
O12 Eu O1 65.23(4) 3_557 3_557
O14 Eu O1 69.50(5) . 3_557
O3 Eu Eu 91.69(4) . 3_557
O9 Eu Eu 110.21(3) . 3_557
O6 Eu Eu 165.77(3) . 3_557
O12 Eu Eu 35.49(3) . 3_557
O13 Eu Eu 97.90(3) . 3_557
O12 Eu Eu 34.62(3) 3_557 3_557
O14 Eu Eu 124.34(4) . 3_557
O1 Eu Eu 65.13(3) 3_557 3_557
O2 S1 O1 115.67(8) . .
O2 S1 C1 107.74(9) . .
O1 S1 C1 108.77(10) . .
O2 S1 C33 107.33(9) . .
O1 S1 C33 109.19(9) . .
C1 S1 C33 107.89(9) . .
O5 S2 O4 116.93(9) . .
O5 S2 C11 106.52(9) . .
O4 S2 C11 109.02(9) . .
O5 S2 C5 105.91(9) . .
O4 S2 C5 107.78(9) . .
C11 S2 C5 110.62(10) . .
O8 S3 O7 116.00(9) . .
O8 S3 C21 107.03(9) . .
O7 S3 C21 109.26(9) . .
O8 S3 C15 106.91(9) . .
O7 S3 C15 110.67(9) . .
C21 S3 C15 106.51(9) . .
O10 S4 O11 116.01(9) . .
O10 S4 C25 108.76(9) . .
O11 S4 C25 105.66(9) . .
O10 S4 C31 110.13(9) . .
O11 S4 C31 106.22(9) . .
C25 S4 C31 109.88(10) . .
S1 O1 Eu 129.51(8) . 3_557
C6 O3 Eu 158.85(12) . .
C16 O6 Eu 131.64(13) . .
C26 O9 Eu 164.55(13) . .
C32 O12 Eu 122.88(12) . .
C32 O12 Eu 121.45(12) . 3_557
Eu O12 Eu 109.89(5) . 3_557
C2 C1 C6 125.2(2) . .
C2 C1 S1 118.84(16) . .
C6 C1 S1 115.94(15) . .
C1 C2 C3 120.87(19) . .
C2 C3 C4 117.19(18) . .
C2 C3 C7 122.19(18) . .
C4 C3 C7 120.58(19) . .
C5 C4 C3 121.6(2) . .
C4 C5 C6 123.29(19) . .
C4 C5 S2 116.73(16) . .
C6 C5 S2 119.81(15) . .
O3 C6 C1 124.02(19) . .
O3 C6 C5 124.23(18) . .
C1 C6 C5 111.75(18) . .
C9B C7 C8B 111.6(4) . .
C9B C7 C8 139.5(3) . .
C8B C7 C8 46.9(3) . .
C9B C7 C10B 101.1(4) . .
C8B C7 C10B 109.6(4) . .
C8 C7 C10B 67.6(3) . .
C9B C7 C9A 47.9(3) . .
C8B C7 C9A 66.8(3) . .
C8 C7 C9A 110.2(2) . .
C10B C7 C9A 132.5(3) . .
C9B C7 C10A 61.9(3) . .
C8B C7 C10A 143.5(3) . .
C8 C7 C10A 112.4(2) . .
C10B C7 C10A 45.5(3) . .
C9A C7 C10A 108.0(2) . .
C9B C7 C3 111.7(3) . .
C8B C7 C3 109.4(3) . .
C8 C7 C3 108.3(2) . .
C10B C7 C3 113.3(3) . .
C9A C7 C3 112.0(2) . .
C10A C7 C3 105.90(19) . .
C12 C11 C16 122.31(17) . .
C12 C11 S2 114.64(15) . .
C16 C11 S2 122.73(15) . .
C11 C12 C13 123.45(19) . .
C14 C13 C12 115.58(19) . .
C14 C13 C17 124.30(17) . .
C12 C13 C17 120.10(17) . .
C15 C14 C13 122.35(18) . .
C14 C15 C16 123.95(19) . .
C14 C15 S3 113.92(14) . .
C16 C15 S3 122.10(16) . .
O6 C16 C11 123.54(17) . .
O6 C16 C15 124.10(18) . .
C11 C16 C15 112.35(18) . .
C18 C17 C13 109.75(17) . .
C18 C17 C19 109.38(17) . .
C13 C17 C19 110.29(17) . .
C18 C17 C20 106.74(17) . .
C13 C17 C20 111.70(16) . .
C19 C17 C20 108.89(17) . .
C22 C21 C26 122.56(19) . .
C22 C21 S3 116.10(15) . .
C26 C21 S3 121.07(15) . .
C23 C22 C21 121.85(19) . .
C22 C23 C24 117.04(18) . .
C22 C23 C27 122.33(18) . .
C24 C23 C27 120.29(19) . .
C25 C24 C23 121.1(2) . .
C24 C25 C26 122.74(18) . .
C24 C25 S4 116.66(16) . .
C26 C25 S4 120.10(14) . .
O9 C26 C21 122.83(19) . .
O9 C26 C25 122.52(18) . .
C21 C26 C25 114.65(17) . .
C29 C27 C30 108.07(19) . .
C29 C27 C28 110.3(2) . .
C30 C27 C28 109.51(19) . .
C29 C27 C23 111.03(18) . .
C30 C27 C23 109.77(18) . .
C28 C27 C23 108.19(19) . .
C36 C31 C32 122.79(18) . .
C36 C31 S4 114.30(14) . .
C32 C31 S4 122.59(16) . .
O12 C32 C31 124.76(18) . .
O12 C32 C33 122.46(17) . .
C31 C32 C33 112.65(18) . .
C34 C33 C32 123.06(18) . .
C34 C33 S1 115.34(14) . .
C32 C33 S1 121.47(15) . .
C35 C34 C33 123.69(18) . .
C34 C35 C36 114.70(19) . .
C34 C35 C37 122.38(17) . .
C36 C35 C37 122.88(17) . .
C31 C36 C35 122.94(18) . .
C38 C37 C35 109.60(17) . .
C38 C37 C39 108.36(17) . .
C35 C37 C39 112.51(17) . .
C38 C37 C40 109.75(17) . .
C35 C37 C40 109.40(17) . .
C39 C37 C40 107.16(17) . .
C49 N1 C41 106.95(17) . .
C49 N1 C45 112.36(17) . .
C41 N1 C45 109.87(15) . .
C49 N1 C53 110.91(16) . .
C41 N1 C53 110.55(17) . .
C45 N1 C53 106.23(16) . .
C42 C41 N1 117.68(18) . .
C43 C42 C41 111.90(19) . .
C42 C43 C44 113.59(19) . .
N1 C45 C46 117.35(17) . .
C45 C46 C47 110.15(18) . .
C46 C47 C48 112.46(18) . .
N1 C49 C50 114.04(19) . .
C51 C50 C49 114.1(2) . .
C50 C51 C52 115.2(2) . .
N1 C53 C54 114.12(18) . .
C55B C54 C53 109.2(4) . .
C55B C54 C55A 17.4(4) . .
C53 C54 C55A 104.7(2) . .
C56A C55A C54 100.4(3) . .
C54 C55B C56B 149.3(8) . .
O16 N2 O15 121.2(3) . .
O16 N2 C57 130.8(2) . .
O15 N2 C57 107.9(2) . .
O17 N3 O18 119.7(3) . .
O17 N3 C58 120.6(2) . .
O18 N3 C58 119.8(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Eu O3 2.2630(13) .
Eu O9 2.2635(13) .
Eu O6 2.3389(14) .
Eu O12 2.4001(14) .
Eu O13 2.4266(14) .
Eu O12 2.4528(13) 3_557
Eu O14 2.4970(16) .
Eu O1 2.5158(14) 3_557
Eu Eu 3.9726(3) 3_557
S1 O2 1.4517(14) .
S1 O1 1.4540(15) .
S1 C1 1.771(2) .
S1 C33 1.789(2) .
S2 O5 1.4433(15) .
S2 O4 1.4476(15) .
S2 C11 1.7644(19) .
S2 C5 1.781(2) .
S3 O8 1.4416(14) .
S3 O7 1.4469(15) .
S3 C21 1.774(2) .
S3 C15 1.780(2) .
S4 O10 1.4364(14) .
S4 O11 1.4450(15) .
S4 C25 1.759(2) .
S4 C31 1.7816(19) .
O1 Eu 2.5158(14) 3_557
O3 C6 1.290(2) .
O6 C16 1.277(3) .
O9 C26 1.289(2) .
O12 C32 1.295(2) .
O12 Eu 2.4528(13) 3_557
C1 C2 1.365(3) .
C1 C6 1.411(3) .
C2 C3 1.381(3) .
C3 C4 1.389(3) .
C3 C7 1.558(3) .
C4 C5 1.372(3) .
C5 C6 1.434(3) .
C7 C9B 1.494(7) .
C7 C8B 1.501(6) .
C7 C8 1.512(4) .
C7 C10B 1.516(7) .
C7 C9A 1.544(4) .
C7 C10A 1.546(4) .
C11 C12 1.379(3) .
C11 C16 1.435(3) .
C12 C13 1.399(3) .
C13 C14 1.381(3) .
C13 C17 1.532(3) .
C14 C15 1.378(3) .
C15 C16 1.436(3) .
C17 C18 1.526(3) .
C17 C19 1.536(3) .
C17 C20 1.540(3) .
C21 C22 1.399(3) .
C21 C26 1.402(3) .
C22 C23 1.391(3) .
C23 C24 1.401(3) .
C23 C27 1.551(3) .
C24 C25 1.392(3) .
C25 C26 1.427(3) .
C27 C29 1.514(3) .
C27 C30 1.534(3) .
C27 C28 1.534(3) .
C31 C36 1.387(3) .
C31 C32 1.424(3) .
C32 C33 1.424(3) .
C33 C34 1.380(3) .
C34 C35 1.375(3) .
C35 C36 1.400(3) .
C35 C37 1.529(3) .
C37 C38 1.519(3) .
C37 C39 1.530(3) .
C37 C40 1.535(3) .
N1 C49 1.510(3) .
N1 C41 1.519(3) .
N1 C45 1.522(3) .
N1 C53 1.529(3) .
C41 C42 1.512(3) .
C42 C43 1.509(3) .
C43 C44 1.511(3) .
C45 C46 1.522(3) .
C46 C47 1.522(3) .
C47 C48 1.527(3) .
C49 C50 1.514(4) .
C50 C51 1.435(4) .
C51 C52 1.526(3) .
C53 C54 1.532(3) .
C54 C55B 1.226(8) .
C54 C55A 1.706(4) .
C55A C56A 1.428(5) .
C55B C56B 1.359(10) .
N2 O16 1.108(3) .
N2 O15 1.329(3) .
N2 C57 1.441(4) .
N3 O17 1.112(3) .
N3 O18 1.140(3) .
N3 C58 1.468(3) .
