#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:40:45 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179857 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/53/7015337.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_7015337
loop_
_publ_author_name
'Zhang, Ai-Jiang'
'Wang, Ya-Wen'
'Dou, Wei'
'Dong, Ming'
'Zhang, Yan-Ling'
'Tang, Yu'
'Liu, Wei-Sheng'
'Peng, Yu'
_publ_section_title
;
 Synthesis, crystal structures, luminescent and magnetic properties of
 homodinuclear lanthanide complexes with a flexible tripodal
 carboxylate ligand.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2844
_journal_page_last               2851
_journal_paper_doi               10.1039/c0dt01514h
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C100 H92 Eu2 N6 O26 S2'
_chemical_formula_weight         2161.86
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_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                 104.9390(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.2797(10)
_cell_length_b                   27.072(2)
_cell_length_c                   16.6564(13)
_cell_measurement_reflns_used    8025
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.50
_cell_measurement_theta_min      2.19
_cell_volume                     5785.7(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_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  0.0606
_diffrn_reflns_av_sigmaI/netI    0.0708
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            50603
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    1.176
_exptl_absorpt_correction_T_max  0.790
_exptl_absorpt_correction_T_min  0.744
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2200
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         0.755
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     644
_refine_ls_number_reflns         13989
_refine_ls_number_restraints     136
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0751
_refine_ls_R_factor_gt           0.0428
_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)+(0.0562P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1091
_refine_ls_wR_factor_ref         0.1177
_reflns_number_gt                9295
_reflns_number_total             13989
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01514h.txt
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7015337
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
C49A C 0.4873(10) 0.5494(4) 0.4408(10) 0.099(4) Uani 0.578(9) 1 d PDU A 1
H49A H 0.4484 0.5747 0.4592 0.119 Uiso 0.578(9) 1 d PR A 1
H49B H 0.5464 0.5397 0.4842 0.119 Uiso 0.578(9) 1 d PR A 1
H49C H 0.5094 0.5597 0.3932 0.119 Uiso 0.578(9) 1 d PR A 1
C48A C 0.4581(11) 0.4609(4) 0.3919(11) 0.101(3) Uani 0.578(9) 1 d PDU A 1
H48A H 0.4003 0.4376 0.3802 0.122 Uiso 0.578(9) 1 d PR A 1
H48B H 0.5153 0.4466 0.4322 0.122 Uiso 0.578(9) 1 d PR A 1
H48C H 0.4783 0.4666 0.3412 0.122 Uiso 0.578(9) 1 d PR A 1
N3A N 0.4221(7) 0.5052(3) 0.4201(8) 0.070(2) Uani 0.578(9) 1 d PDU A 1
N3B N 0.3871(11) 0.5078(4) 0.3671(10) 0.072(3) Uani 0.422(9) 1 d PDU A 2
C49B C 0.4496(14) 0.5532(6) 0.3771(14) 0.095(4) Uani 0.422(9) 1 d PDU A 2
H48D H 0.4190 0.5784 0.4027 0.115 Uiso 0.422(9) 1 d PR A 2
H49E H 0.5160 0.5444 0.4117 0.115 Uiso 0.422(9) 1 d PR A 2
H49F H 0.4560 0.5644 0.3237 0.115 Uiso 0.422(9) 1 d PR A 2
C48B C 0.4169(14) 0.4661(5) 0.3273(12) 0.082(4) Uani 0.422(9) 1 d PDU A 2
H49D H 0.3654 0.4398 0.3224 0.099 Uiso 0.422(9) 1 d PR A 2
H48E H 0.4824 0.4538 0.3594 0.099 Uiso 0.422(9) 1 d PR A 2
H48F H 0.4224 0.4748 0.2724 0.099 Uiso 0.422(9) 1 d PR A 2
Eu1 Eu 0.097525(15) 0.458060(7) 0.450711(12) 0.02815(7) Uani 1 1 d . . .
C1 C -0.7222(4) 0.3166(2) 0.3714(4) 0.0800(19) Uani 1 1 d . . .
H1A H -0.7365 0.2967 0.3221 0.120 Uiso 1 1 calc R . .
H1B H -0.7203 0.3508 0.3564 0.120 Uiso 1 1 calc R . .
H1C H -0.7759 0.3117 0.3996 0.120 Uiso 1 1 calc R . .
C2 C -0.6183(4) 0.3020(2) 0.4279(3) 0.0548(13) Uani 1 1 d . . .
C3 C -0.5676(4) 0.2590(2) 0.4179(4) 0.0699(16) Uani 1 1 d . . .
H3 H -0.5974 0.2385 0.3734 0.084 Uiso 1 1 calc R . .
C4 C -0.4743(4) 0.24538(19) 0.4713(4) 0.0611(15) Uani 1 1 d . . .
H4 H -0.4417 0.2161 0.4632 0.073 Uiso 1 1 calc R . .
C5 C -0.4303(3) 0.27593(16) 0.5371(3) 0.0409(10) Uani 1 1 d . . .
C6 C -0.4785(3) 0.31952(17) 0.5483(3) 0.0451(11) Uani 1 1 d . . .
H6 H -0.4480 0.3404 0.5922 0.054 Uiso 1 1 calc R . .
C7 C -0.5719(4) 0.33191(19) 0.4941(3) 0.0497(12) Uani 1 1 d . . .
H7 H -0.6046 0.3612 0.5022 0.060 Uiso 1 1 calc R . .
C8 C -0.1605(3) 0.31955(15) 0.5856(3) 0.0369(10) Uani 1 1 d . . .
C9 C -0.2069(3) 0.32584(15) 0.4921(3) 0.0395(10) Uani 1 1 d . . .
H9A H -0.1519 0.3324 0.4648 0.047 Uiso 1 1 calc R . .
H9B H -0.2428 0.2959 0.4687 0.047 Uiso 1 1 calc R . .
C10 C -0.3174(3) 0.38043(14) 0.3962(2) 0.0332(9) Uani 1 1 d . . .
C11 C -0.4063(3) 0.35937(15) 0.3492(3) 0.0364(10) Uani 1 1 d . . .
H11 H -0.4396 0.3351 0.3723 0.044 Uiso 1 1 calc R . .
C12 C -0.4487(3) 0.37394(16) 0.2658(3) 0.0369(10) Uani 1 1 d . . .
C13 C -0.5410(4) 0.35345(18) 0.2147(3) 0.0520(12) Uani 1 1 d . . .
H13 H -0.5762 0.3293 0.2364 0.062 Uiso 1 1 calc R . .
C14 C -0.5791(4) 0.3680(2) 0.1357(3) 0.0654(15) Uani 1 1 d . . .
H14 H -0.6396 0.3537 0.1033 0.079 Uiso 1 1 calc R . .
C15 C -0.5289(4) 0.4042(2) 0.1026(3) 0.0738(17) Uani 1 1 d . . .
H15 H -0.5564 0.4145 0.0481 0.089 Uiso 1 1 calc R . .
C16 C -0.4388(4) 0.4252(2) 0.1492(3) 0.0622(15) Uani 1 1 d . . .
H16 H -0.4056 0.4495 0.1260 0.075 Uiso 1 1 calc R . .
C17 C -0.3963(3) 0.41027(16) 0.2317(3) 0.0406(10) Uani 1 1 d . . .
C18 C -0.3037(3) 0.43070(16) 0.2815(3) 0.0403(10) Uani 1 1 d . . .
H18 H -0.2684 0.4542 0.2585 0.048 Uiso 1 1 calc R . .
C19 C -0.2638(3) 0.41722(15) 0.3627(2) 0.0324(9) Uani 1 1 d . . .
C20 C -0.1681(3) 0.44306(14) 0.4145(2) 0.0311(9) Uani 1 1 d . . .
C33 C -0.0704(3) 0.28148(16) 0.6030(3) 0.0487(12) Uani 1 1 d . . .
H33A H -0.0439 0.2763 0.6624 0.058 Uiso 1 1 calc R . .
H33B H -0.0948 0.2501 0.5772 0.058 Uiso 1 1 calc R . .
C34 C 0.1091(3) 0.29085(16) 0.6076(3) 0.0426(11) Uani 1 1 d . . .
C35 C 0.1403(3) 0.25141(17) 0.6607(3) 0.0489(12) Uani 1 1 d . . .
H35 H 0.0906 0.2292 0.6691 0.059 Uiso 1 1 calc R . .
C36 C 0.2464(4) 0.24416(17) 0.7025(3) 0.0487(12) Uani 1 1 d . . .
C37 C 0.2807(4) 0.20500(18) 0.7600(3) 0.0580(15) Uani 1 1 d . . .
H37 H 0.2323 0.1826 0.7702 0.070 Uiso 1 1 calc R . .
C38 C 0.3812(4) 0.1999(2) 0.7995(4) 0.0648(16) Uani 1 1 d . . .
H38 H 0.4016 0.1737 0.8363 0.078 Uiso 1 1 calc R . .
C39 C 0.4565(4) 0.2328(2) 0.7869(3) 0.0644(15) Uani 1 1 d . . .
H39 H 0.5262 0.2289 0.8154 0.077 Uiso 1 1 calc R . .
C40 C 0.4263(4) 0.2711(2) 0.7318(3) 0.0588(14) Uani 1 1 d . . .
H40 H 0.4763 0.2928 0.7223 0.071 Uiso 1 1 calc R . .
C41 C 0.3215(3) 0.27807(16) 0.6896(3) 0.0424(11) Uani 1 1 d . . .
C42 C 0.2866(3) 0.31791(16) 0.6344(3) 0.0414(11) Uani 1 1 d . . .
H42 H 0.3358 0.3403 0.6259 0.050 Uiso 1 1 calc R . .
C43 C 0.1856(3) 0.32522(15) 0.5934(3) 0.0373(10) Uani 1 1 d . . .
C44 C 0.1579(3) 0.36915(15) 0.5366(3) 0.0376(10) Uani 1 1 d . . .
C21 C -0.1196(3) 0.36982(16) 0.6180(3) 0.0412(10) Uani 1 1 d . . .
H21A H -0.0702 0.3814 0.5882 0.049 Uiso 1 1 calc R . .
H21B H -0.1768 0.3932 0.6086 0.049 Uiso 1 1 calc R . .
C22 C 0.0360(3) 0.37824(16) 0.7303(3) 0.0376(10) Uani 1 1 d . . .
C23 C 0.0976(4) 0.34892(18) 0.7893(3) 0.0487(12) Uani 1 1 d . . .
H23 H 0.0682 0.3224 0.8106 0.058 Uiso 1 1 calc R . .
C24 C 0.2051(4) 0.35805(18) 0.8184(3) 0.0474(12) Uani 1 1 d . . .
C25 C 0.2723(5) 0.3283(2) 0.8808(3) 0.0671(16) Uani 1 1 d . . .
H25 H 0.2446 0.3024 0.9050 0.081 Uiso 1 1 calc R . .
C26 C 0.3741(5) 0.3374(3) 0.9045(4) 0.083(2) Uani 1 1 d . . .
H26 H 0.4166 0.3176 0.9450 0.100 Uiso 1 1 calc R . .
C27 C 0.4177(5) 0.3753(3) 0.8705(4) 0.084(2) Uani 1 1 d . . .
H27 H 0.4892 0.3806 0.8881 0.101 Uiso 1 1 calc R . .
C28 C 0.3576(4) 0.4056(2) 0.8110(3) 0.0664(15) Uani 1 1 d . . .
H28 H 0.3880 0.4315 0.7889 0.080 Uiso 1 1 calc R . .
C29 C 0.2494(4) 0.39707(18) 0.7836(3) 0.0474(11) Uani 1 1 d . . .
C30 C 0.1835(3) 0.42674(16) 0.7221(3) 0.0402(10) Uani 1 1 d . . .
H30 H 0.2128 0.4522 0.6982 0.048 Uiso 1 1 calc R . .
C31 C 0.0786(3) 0.41924(14) 0.6965(2) 0.0323(9) Uani 1 1 d . . .
C32 C 0.0132(3) 0.45600(14) 0.6394(2) 0.0321(9) Uani 1 1 d . . .
C45 C -0.0476(7) 0.3595(3) 0.1334(4) 0.134(3) Uani 1 1 d . . .
H45B H -0.0388 0.3243 0.1339 0.201 Uiso 1 1 calc R . .
H45A H -0.0473 0.3722 0.0797 0.201 Uiso 1 1 calc R . .
H45C H -0.1128 0.3674 0.1452 0.201 Uiso 1 1 calc R . .
C46 C 0.1390(7) 0.3808(3) 0.1826(4) 0.112(3) Uani 1 1 d . . .
H46C H 0.1343 0.3874 0.1251 0.168 Uiso 1 1 calc R . .
H46B H 0.1698 0.3489 0.1971 0.168 Uiso 1 1 calc R . .
H46A H 0.1813 0.4056 0.2165 0.168 Uiso 1 1 calc R . .
C47 C 0.0229(5) 0.3999(2) 0.2643(3) 0.0645(15) Uani 1 1 d . . .
H47 H -0.0448 0.4006 0.2703 0.077 Uiso 1 1 calc R . .
C50 C 0.3224(5) 0.5050(2) 0.4212(4) 0.0762(18) Uani 1 1 d U . .
H50B H 0.2915 0.5358 0.4269 0.091 Uiso 0.50 1 d PR A .
H50A H 0.3165 0.5308 0.4579 0.091 Uiso 0.50 1 d PR . .
N1 N -0.2373(3) 0.30488(13) 0.6307(2) 0.0397(8) Uani 1 1 d . . .
H1 H -0.2415 0.3233 0.6718 0.048 Uiso 1 1 calc R . .
N2 N 0.0369(5) 0.38159(17) 0.1960(3) 0.0723(14) Uani 1 1 d . . .
O1 O 0.0922(3) 0.41650(12) 0.3218(2) 0.0518(8) Uani 1 1 d . . .
O2 O 0.2646(2) 0.46990(12) 0.4148(2) 0.0500(8) Uani 1 1 d . A .
O5 O 0.0326(2) 0.46585(9) 0.57082(16) 0.0339(6) Uani 1 1 d . . .
O6 O -0.0580(2) 0.47796(11) 0.66186(18) 0.0418(7) Uani 1 1 d . . .
O3 O 0.2241(2) 0.40348(11) 0.5435(2) 0.0462(8) Uani 1 1 d . . .
O4 O 0.0716(2) 0.37187(11) 0.4843(2) 0.0490(8) Uani 1 1 d . . .
O7 O -0.0849(2) 0.43561(10) 0.39631(18) 0.0385(7) Uani 1 1 d . . .
O8 O -0.1829(2) 0.47206(11) 0.47006(18) 0.0395(7) Uani 1 1 d . . .
O9 O -0.0691(2) 0.36726(12) 0.70574(18) 0.0497(8) Uani 1 1 d . . .
O10 O 0.0081(2) 0.30086(13) 0.5694(2) 0.0580(10) Uani 1 1 d . . .
O11 O -0.2788(2) 0.36663(10) 0.47938(17) 0.0384(7) Uani 1 1 d . . .
O13 O -0.3430(3) 0.24864(14) 0.6874(2) 0.0693(11) Uani 1 1 d . . .
O12 O -0.2680(3) 0.21959(11) 0.5733(3) 0.0651(10) Uani 1 1 d . . .
S1 S -0.31471(9) 0.25796(4) 0.61137(8) 0.0478(3) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 '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
_geom_angle_publ_flag
N3A C49A H49A 109.1 . . ?
N3A C49A H49B 106.0 . . ?
H49A C49A H49B 111.1 . . ?
N3A C49A H49C 109.5 . . ?
H49A C49A H49C 111.2 . . ?
H49B C49A H49C 109.8 . . ?
N3A C49A H48D 95.0 . . ?
H49A C49A H48D 47.6 . . ?
H49B C49A H48D 155.1 . . ?
H49C C49A H48D 74.4 . . ?
N3A C49A H49E 94.3 . . ?
H49A C49A H49E 142.4 . . ?
H49B C49A H49E 89.0 . . ?
H48D C49A H49E 102.9 . . ?
N3A C48A H48A 107.4 . . ?
N3A C48A H48B 112.6 . . ?
H48A C48A H48B 108.7 . . ?
N3A C48A H48C 110.5 . . ?
H48A C48A H48C 108.3 . . ?
H48B C48A H48C 109.3 . . ?
N3A C48A H49D 106.7 . . ?
H48B C48A H49D 134.7 . . ?
H48C C48A H49D 75.8 . . ?
N3A C48A H48E 136.6 . . ?
H48A C48A H48E 99.2 . . ?
H48B C48A H48E 89.4 . . ?
H49D C48A H48E 76.6 . . ?
C50 N3A C48A 115.1(9) . . ?
C50 N3A C49A 122.1(9) . . ?
C48A N3A C49A 122.7(10) . . ?
C50 N3B C48B 123.3(11) . . ?
C50 N3B C49B 113.4(11) . . ?
C48B N3B C49B 120.2(13) . . ?
N3B C49B H49A 107.1 . . ?
N3B C49B H49C 135.8 . . ?
H49A C49B H49C 81.3 . . ?
N3B C49B H48D 111.0 . . ?
H49C C49B H48D 101.2 . . ?
N3B C49B H49E 105.6 . . ?
H49A C49B H49E 76.6 . . ?
H48D C49B H49E 110.1 . . ?
N3B C49B H49F 110.0 . . ?
H49A C49B H49F 138.3 . . ?
H49C C49B H49F 85.4 . . ?
H48D C49B H49F 109.6 . . ?
H49E C49B H49F 110.4 . . ?
N3B C48B H48A 92.4 . . ?
N3B C48B H48C 103.9 . . ?
H48A C48B H48C 99.4 . . ?
N3B C48B H49D 110.3 . . ?
H48A C48B H49D 49.7 . . ?
H48C C48B H49D 133.4 . . ?
N3B C48B H48E 109.9 . . ?
H48A C48B H48E 71.8 . . ?
H49D C48B H48E 108.1 . . ?
N3B C48B H48F 110.2 . . ?
H48A C48B H48F 154.3 . . ?
H48C C48B H48F 87.0 . . ?
H49D C48B H48F 108.7 . . ?
H48E C48B H48F 109.5 . . ?
O5 Eu1 O1 148.83(10) . . ?
O5 Eu1 O8 72.09(9) . 3_566 ?
O1 Eu1 O8 139.00(10) . 3_566 ?
O5 Eu1 O7 78.09(9) . . ?
O1 Eu1 O7 75.76(11) . . ?
O8 Eu1 O7 132.88(9) 3_566 . ?
O5 Eu1 O4 77.86(10) . . ?
O1 Eu1 O4 77.56(11) . . ?
O8 Eu1 O4 134.16(10) 3_566 . ?
O7 Eu1 O4 70.21(10) . . ?
O5 Eu1 O3 82.09(10) . . ?
O1 Eu1 O3 97.93(11) . . ?
O8 Eu1 O3 88.77(11) 3_566 . ?
O7 Eu1 O3 122.47(10) . . ?
O4 Eu1 O3 52.92(10) . . ?
O5 Eu1 O2 137.39(10) . . ?
O1 Eu1 O2 70.47(11) . . ?
O8 Eu1 O2 72.88(10) 3_566 . ?
O7 Eu1 O2 144.52(11) . . ?
O4 Eu1 O2 111.63(11) . . ?
O3 Eu1 O2 73.66(10) . . ?
O5 Eu1 O6 121.03(9) . 3_566 ?
O1 Eu1 O6 72.75(10) . 3_566 ?
O8 Eu1 O6 81.13(10) 3_566 3_566 ?
O7 Eu1 O6 84.14(10) . 3_566 ?
O4 Eu1 O6 144.69(10) . 3_566 ?
O3 Eu1 O6 149.52(10) . 3_566 ?
O2 Eu1 O6 75.89(10) . 3_566 ?
O5 Eu1 O5 71.38(9) . 3_566 ?
O1 Eu1 O5 111.94(10) . 3_566 ?
O8 Eu1 O5 70.31(9) 3_566 3_566 ?
O7 Eu1 O5 65.96(9) . 3_566 ?
O4 Eu1 O5 130.31(9) . 3_566 ?
O3 Eu1 O5 150.05(9) . 3_566 ?
O2 Eu1 O5 117.52(9) . 3_566 ?
O6 Eu1 O5 50.13(8) 3_566 3_566 ?
O5 Eu1 C44 76.46(10) . . ?
O1 Eu1 C44 89.59(12) . . ?
O8 Eu1 C44 111.14(12) 3_566 . ?
O7 Eu1 C44 95.84(12) . . ?
O4 Eu1 C44 26.39(11) . . ?
O3 Eu1 C44 26.72(11) . . ?
O2 Eu1 C44 94.50(11) . . ?
O6 Eu1 C44 161.83(11) 3_566 . ?
O5 Eu1 C44 145.55(10) 3_566 . ?
O5 Eu1 C32 96.70(10) . 3_566 ?
O1 Eu1 C32 91.06(11) . 3_566 ?
O8 Eu1 C32 76.25(11) 3_566 3_566 ?
O7 Eu1 C32 71.92(10) . 3_566 ?
O4 Eu1 C32 142.06(11) . 3_566 ?
O3 Eu1 C32 164.52(11) . 3_566 ?
O2 Eu1 C32 97.81(11) . 3_566 ?
O6 Eu1 C32 24.92(10) 3_566 3_566 ?
O5 Eu1 C32 25.36(9) 3_566 3_566 ?
C44 Eu1 C32 167.16(12) . 3_566 ?
O5 Eu1 Eu1 37.89(6) . 3_566 ?
O1 Eu1 Eu1 137.76(8) . 3_566 ?
O8 Eu1 Eu1 66.59(7) 3_566 3_566 ?
O7 Eu1 Eu1 67.41(6) . 3_566 ?
O4 Eu1 Eu1 107.26(8) . 3_566 ?
O3 Eu1 Eu1 118.77(7) . 3_566 ?
O2 Eu1 Eu1 136.72(8) . 3_566 ?
O6 Eu1 Eu1 83.38(7) 3_566 3_566 ?
O5 Eu1 Eu1 33.49(6) 3_566 3_566 ?
C44 Eu1 Eu1 113.46(8) . 3_566 ?
C32 Eu1 Eu1 58.82(8) 3_566 3_566 ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 C7 117.5(5) . . ?
C3 C2 C1 122.9(5) . . ?
C7 C2 C1 119.5(5) . . ?
C2 C3 C4 122.4(5) . . ?
C2 C3 H3 118.8 . . ?
C4 C3 H3 118.8 . . ?
C3 C4 C5 118.7(5) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
C4 C5 C6 120.4(4) . . ?
C4 C5 S1 120.2(4) . . ?
C6 C5 S1 119.3(4) . . ?
C7 C6 C5 119.5(5) . . ?
C7 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C6 C7 C2 121.6(5) . . ?
C6 C7 H7 119.2 . . ?
C2 C7 H7 119.2 . . ?
N1 C8 C21 107.1(4) . . ?
N1 C8 C9 113.6(3) . . ?
C21 C8 C9 106.0(3) . . ?
N1 C8 C33 109.2(3) . . ?
C21 C8 C33 110.1(4) . . ?
C9 C8 C33 110.7(4) . . ?
O11 C9 C8 108.2(3) . . ?
O11 C9 H9A 110.1 . . ?
C8 C9 H9A 110.1 . . ?
O11 C9 H9B 110.1 . . ?
C8 C9 H9B 110.1 . . ?
H9A C9 H9B 108.4 . . ?
C11 C10 O11 120.0(4) . . ?
C11 C10 C19 121.0(4) . . ?
O11 C10 C19 119.0(4) . . ?
C10 C11 C12 121.0(4) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C17 C12 C13 118.3(4) . . ?
C17 C12 C11 118.6(4) . . ?
C13 C12 C11 123.1(4) . . ?
C14 C13 C12 121.6(5) . . ?
C14 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
C13 C14 C15 120.2(5) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C16 C15 C14 120.6(5) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C17 120.5(5) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C16 C17 C12 118.7(4) . . ?
C16 C17 C18 122.3(4) . . ?
C12 C17 C18 119.0(4) . . ?
C19 C18 C17 122.4(4) . . ?
C19 C18 H18 118.8 . . ?
C17 C18 H18 118.8 . . ?
C18 C19 C10 118.0(4) . . ?
C18 C19 C20 119.7(4) . . ?
C10 C19 C20 122.2(4) . . ?
O7 C20 O8 126.7(4) . . ?
O7 C20 C19 117.2(3) . . ?
O8 C20 C19 116.0(4) . . ?
O10 C33 C8 107.1(3) . . ?
O10 C33 H33A 110.3 . . ?
C8 C33 H33A 110.3 . . ?
O10 C33 H33B 110.3 . . ?
C8 C33 H33B 110.3 . . ?
H33A C33 H33B 108.6 . . ?
O10 C34 C35 123.5(4) . . ?
O10 C34 C43 116.6(4) . . ?
C35 C34 C43 119.8(4) . . ?
C34 C35 C36 121.2(4) . . ?
C34 C35 H35 119.4 . . ?
C36 C35 H35 119.4 . . ?
C41 C36 C35 119.2(4) . . ?
C41 C36 C37 118.1(4) . . ?
C35 C36 C37 122.7(4) . . ?
C38 C37 C36 121.0(5) . . ?
C38 C37 H37 119.5 . . ?
C36 C37 H37 119.5 . . ?
C37 C38 C39 121.6(5) . . ?
C37 C38 H38 119.2 . . ?
C39 C38 H38 119.2 . . ?
C40 C39 C38 119.0(5) . . ?
C40 C39 H39 120.5 . . ?
C38 C39 H39 120.5 . . ?
C39 C40 C41 121.1(5) . . ?
C39 C40 H40 119.4 . . ?
C41 C40 H40 119.4 . . ?
C40 C41 C36 119.1(4) . . ?
C40 C41 C42 123.0(4) . . ?
C36 C41 C42 117.9(4) . . ?
C43 C42 C41 123.8(4) . . ?
C43 C42 H42 118.1 . . ?
C41 C42 H42 118.1 . . ?
C42 C43 C34 118.1(4) . . ?
C42 C43 C44 118.9(4) . . ?
C34 C43 C44 123.0(4) . . ?
O4 C44 O3 120.8(4) . . ?
O4 C44 C43 121.1(4) . . ?
O3 C44 C43 118.2(4) . . ?
O4 C44 Eu1 60.3(2) . . ?
O3 C44 Eu1 61.1(2) . . ?
C43 C44 Eu1 171.3(3) . . ?
O9 C21 C8 110.4(3) . . ?
O9 C21 H21A 109.6 . . ?
C8 C21 H21A 109.6 . . ?
O9 C21 H21B 109.6 . . ?
C8 C21 H21B 109.6 . . ?
H21A C21 H21B 108.1 . . ?
C23 C22 O9 117.5(4) . . ?
C23 C22 C31 120.9(4) . . ?
O9 C22 C31 121.6(4) . . ?
C22 C23 C24 121.0(4) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C29 C24 C23 119.1(4) . . ?
C29 C24 C25 118.3(5) . . ?
C23 C24 C25 122.7(5) . . ?
C26 C25 C24 120.5(6) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C25 C26 C27 121.4(6) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 H26 119.3 . . ?
C26 C27 C28 121.2(6) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 H27 119.4 . . ?
C27 C28 C29 119.3(6) . . ?
C27 C28 H28 120.4 . . ?
C29 C28 H28 120.4 . . ?
C24 C29 C28 119.4(5) . . ?
C24 C29 C30 118.6(4) . . ?
C28 C29 C30 122.0(5) . . ?
C31 C30 C29 122.2(4) . . ?
C31 C30 H30 118.9 . . ?
C29 C30 H30 118.9 . . ?
C30 C31 C22 118.1(4) . . ?
C30 C31 C32 118.7(4) . . ?
C22 C31 C32 123.0(4) . . ?
O6 C32 O5 121.0(4) . . ?
O6 C32 C31 119.1(3) . . ?
O5 C32 C31 119.8(4) . . ?
O6 C32 Eu1 57.4(2) . 3_566 ?
O5 C32 Eu1 64.1(2) . 3_566 ?
C31 C32 Eu1 169.6(3) . 3_566 ?
N2 C45 H45B 109.5 . . ?
N2 C45 H45A 109.5 . . ?
H45B C45 H45A 109.5 . . ?
N2 C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
N2 C46 H46C 109.5 . . ?
N2 C46 H46B 109.5 . . ?
H46C C46 H46B 109.5 . . ?
N2 C46 H46A 109.5 . . ?
H46C C46 H46A 109.5 . . ?
H46B C46 H46A 109.5 . . ?
O1 C47 N2 125.1(6) . . ?
O1 C47 H47 117.4 . . ?
N2 C47 H47 117.4 . . ?
O2 C50 N3A 127.9(6) . . ?
O2 C50 N3B 117.9(7) . . ?
O2 C50 H50B 114.8 . . ?
N3A C50 H50B 117.3 . . ?
N3B C50 H50B 111.8 . . ?
O2 C50 H50A 118.7 . . ?
N3A C50 H50A 104.8 . . ?
N3B C50 H50A 122.9 . . ?
C8 N1 S1 127.0(3) . . ?
C8 N1 H1 116.5 . . ?
S1 N1 H1 116.5 . . ?
C47 N2 C46 119.9(6) . . ?
C47 N2 C45 121.9(6) . . ?
C46 N2 C45 118.1(6) . . ?
C47 O1 Eu1 135.2(4) . . ?
C50 O2 Eu1 132.2(3) . . ?
C32 O5 Eu1 160.6(3) . . ?
C32 O5 Eu1 90.5(2) . 3_566 ?
Eu1 O5 Eu1 108.62(9) . 3_566 ?
C32 O6 Eu1 97.6(2) . 3_566 ?
C44 O3 Eu1 92.2(3) . . ?
C44 O4 Eu1 93.3(3) . . ?
C20 O7 Eu1 137.3(3) . . ?
C20 O8 Eu1 138.2(3) . 3_566 ?
C22 O9 C21 117.3(3) . . ?
C34 O10 C33 119.0(3) . . ?
C10 O11 C9 114.2(3) . . ?
O13 S1 O12 120.3(2) . . ?
O13 S1 N1 105.1(2) . . ?
O12 S1 N1 109.36(19) . . ?
O13 S1 C5 106.7(2) . . ?
O12 S1 C5 106.5(2) . . ?
N1 S1 C5 108.41(19) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C49A N3A 1.465(11) . ?
C49A H49A 0.9556 . ?
C49A H49B 0.9561 . ?
C49A H49C 0.9561 . ?
C49A H48D 1.2435 . ?
C49A H49E 0.7024 . ?
C48A N3A 1.415(11) . ?
C48A H48A 0.9732 . ?
C48A H48B 0.9573 . ?
C48A H48C 0.9615 . ?
C48A H48E 0.7239 . ?
N3A C50 1.328(10) . ?
N3B C50 1.398(13) . ?
N3B C48B 1.417(13) . ?
N3B C49B 1.466(14) . ?
C49B H49C 0.7912 . ?
C49B H48D 0.9503 . ?
C49B H49E 0.9512 . ?
C49B H49F 0.9647 . ?
C48B H48A 1.2324 . ?
C48B H48C 0.7883 . ?
C48B H49D 0.9753 . ?
C48B H48E 0.9556 . ?
C48B H48F 0.9659 . ?
Eu1 O5 2.384(3) . ?
Eu1 O1 2.409(3) . ?
Eu1 O8 2.415(3) 3_566 ?
Eu1 O7 2.435(3) . ?
Eu1 O4 2.444(3) . ?
Eu1 O3 2.462(3) . ?
Eu1 O2 2.464(3) . ?
Eu1 O6 2.507(3) 3_566 ?
Eu1 O5 2.653(3) 3_566 ?
Eu1 C44 2.809(4) . ?
Eu1 C32 2.948(4) 3_566 ?
Eu1 Eu1 4.0932(4) 3_566 ?
C1 C2 1.509(7) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.376(7) . ?
C2 C7 1.378(7) . ?
C3 C4 1.377(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.377(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.377(6) . ?
C5 S1 1.773(4) . ?
C6 C7 1.375(6) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 N1 1.469(5) . ?
C8 C21 1.512(6) . ?
C8 C9 1.531(6) . ?
C8 C33 1.548(6) . ?
C9 O11 1.440(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.362(5) . ?
C10 O11 1.398(5) . ?
C10 C19 1.420(5) . ?
C11 C12 1.414(6) . ?
C11 H11 0.9300 . ?
C12 C17 1.407(6) . ?
C12 C13 1.413(6) . ?
C13 C14 1.341(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.379(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.369(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.403(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.407(6) . ?
C18 C19 1.368(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.511(5) . ?
C20 O7 1.235(5) . ?
C20 O8 1.266(5) . ?
C33 O10 1.406(5) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 O10 1.355(5) . ?
C34 C35 1.380(6) . ?
C34 C43 1.442(6) . ?
C35 C36 1.416(6) . ?
C35 H35 0.9300 . ?
C36 C41 1.412(6) . ?
C36 C37 1.422(6) . ?
C37 C38 1.335(7) . ?
C37 H37 0.9300 . ?
C38 C39 1.396(7) . ?
C38 H38 0.9300 . ?
C39 C40 1.375(7) . ?
C39 H39 0.9300 . ?
C40 C41 1.400(6) . ?
C40 H40 0.9300 . ?
C41 C42 1.416(6) . ?
C42 C43 1.353(6) . ?
C42 H42 0.9300 . ?
C43 C44 1.505(6) . ?
C44 O4 1.251(5) . ?
C44 O3 1.264(5) . ?
C21 O9 1.444(5) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.360(6) . ?
C22 O9 1.382(5) . ?
C22 C31 1.426(5) . ?
C23 C24 1.406(6) . ?
C23 H23 0.9300 . ?
C24 C29 1.405(6) . ?
C24 C25 1.432(6) . ?
C25 C26 1.330(8) . ?
C25 H25 0.9300 . ?
C26 C27 1.372(9) . ?
C26 H26 0.9300 . ?
C27 C28 1.373(8) . ?
C27 H27 0.9300 . ?
C28 C29 1.411(7) . ?
C28 H28 0.9300 . ?
C29 C30 1.414(6) . ?
C30 C31 1.362(6) . ?
C30 H30 0.9300 . ?
C31 C32 1.491(5) . ?
C32 O6 1.253(5) . ?
C32 O5 1.263(4) . ?
C32 Eu1 2.948(4) 3_566 ?
C45 N2 1.449(8) . ?
C45 H45B 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45C 0.9600 . ?
C46 N2 1.430(8) . ?
C46 H46C 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46A 0.9600 . ?
C47 O1 1.228(6) . ?
C47 N2 1.299(6) . ?
C47 H47 0.9300 . ?
C50 O2 1.208(6) . ?
C50 H50B 0.9444 . ?
C50 H50A 0.9444 . ?
N1 S1 1.613(4) . ?
N1 H1 0.8600 . ?
O5 Eu1 2.653(3) 3_566 ?
O6 Eu1 2.507(3) 3_566 ?
O8 Eu1 2.415(3) 3_566 ?
O13 S1 1.434(3) . ?
O12 S1 1.438(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
_platon_squeeze_void_content
1 -0.008 0.000 0.500 745 111 ' '
2 -0.004 0.500 1.000 745 111 ' '
