#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:01:50 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180165 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/61/7106186.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_7106186
loop_
_publ_author_name
'Qing-Yuan Yang'
'Kang Li'
'Jian Luo'
'Mei Pan'
'Cheng-Yong Su'
_publ_section_title
;
 A simple topological identification method for highly (3,12)-connected 3D
 MOFs showing anion exchange and luminescent propertie
;
_journal_name_full               Chem.Commun.
_journal_page_first              4234
_journal_paper_doi               10.1039/c0cc05464j
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C60 H70 Eu F9 N6 O21 S3'
_chemical_formula_weight         1630.36
_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
_cell_angle_alpha                118.444(5)
_cell_angle_beta                 103.191(5)
_cell_angle_gamma                96.751(4)
_cell_formula_units_Z            2
_cell_length_a                   14.9443(7)
_cell_length_b                   17.1237(9)
_cell_length_c                   17.3069(9)
_cell_measurement_reflns_used    14227
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      2.76
_cell_volume                     3656.7(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  Germini
_diffrn_measurement_method       'ω scan'
_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  0.0500
_diffrn_reflns_av_sigmaI/netI    0.1338
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            21952
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.76
_exptl_absorpt_coefficient_mu    1.039
_exptl_absorpt_correction_T_max  0.9032
_exptl_absorpt_correction_T_min  0.7457
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.819
_refine_diff_density_min         -2.028
_refine_diff_density_rms         0.216
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     962
_refine_ls_number_reflns         14207
_refine_ls_number_restraints     334
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.1179
_refine_ls_R_factor_gt           0.0874
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+28.7978P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2262
_refine_ls_wR_factor_ref         0.2355
_reflns_number_gt                9860
_reflns_number_total             14207
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0cc05464j.txt
_cod_data_source_block           1
_cod_original_cell_volume        3656.7(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7106186
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
Eu1 Eu 0.11967(3) 0.04191(3) 0.10828(3) 0.01728(15) Uani 1 1 d . . .
O1 O 0.2099(5) 0.1778(5) 0.1355(5) 0.0296(16) Uani 1 1 d . . .
O2 O 0.9455(5) 0.8570(5) 0.7887(5) 0.0378(19) Uani 1 1 d . . .
O3 O 0.8301(6) 0.0672(5) 0.0004(5) 0.0399(19) Uani 1 1 d . . .
O4 O 0.0448(4) 0.0513(4) -0.0255(4) 0.0205(14) Uani 1 1 d . . .
O5 O 0.0918(5) -0.0481(5) -0.8292(5) 0.0290(16) Uani 1 1 d . . .
O6 O 0.7290(5) -0.0588(5) -0.2022(6) 0.045(2) Uani 1 1 d . . .
N1 N 0.4402(6) 0.4023(6) 0.2815(6) 0.0290(19) Uani 1 1 d . . .
N2 N 0.8672(5) 0.5829(5) 0.5961(5) 0.0235(18) Uani 1 1 d . . .
N3 N 0.7984(6) 0.3243(6) 0.1495(5) 0.030(2) Uani 1 1 d . . .
N4 N 0.1839(6) 0.1546(6) -0.1490(6) 0.0253(18) Uani 1 1 d . . .
N5 N 0.1451(6) -0.0680(6) -0.5994(6) 0.0270(19) Uani 1 1 d . . .
N6 N 0.5542(6) 0.0753(6) -0.2814(6) 0.033(2) Uani 1 1 d . . .
C1 C 0.4309(9) 0.2182(10) -0.1637(9) 0.057(4) Uani 1 1 d . . .
H1A H 0.4943 0.2194 -0.1667 0.086 Uiso 1 1 calc R . .
H1B H 0.4238 0.2041 -0.1176 0.086 Uiso 1 1 calc R . .
H1C H 0.4196 0.2774 -0.1472 0.086 Uiso 1 1 calc R . .
C2 C 0.3608(8) -0.0282(8) -0.4995(8) 0.039(3) Uani 1 1 d . . .
H2A H 0.4286 -0.0062 -0.4819 0.058 Uiso 1 1 calc R . .
H2B H 0.3300 -0.0203 -0.5495 0.058 Uiso 1 1 calc R . .
H2C H 0.3444 -0.0924 -0.5195 0.058 Uiso 1 1 calc R . .
C3 C 0.0905(7) 0.0399(8) -0.3736(7) 0.032(2) Uani 1 1 d . . .
H3A H 0.0591 0.0417 -0.4275 0.048 Uiso 1 1 calc R . .
H3B H 0.0789 0.0865 -0.3204 0.048 Uiso 1 1 calc R . .
H3C H 0.0662 -0.0195 -0.3830 0.048 Uiso 1 1 calc R . .
C4 C 0.3924(7) 0.0961(7) -0.3312(7) 0.026(2) Uani 1 1 d . . .
C5 C 0.3286(7) 0.0251(7) -0.4180(7) 0.026(2) Uani 1 1 d . . .
C6 C 0.2305(7) 0.0035(7) -0.4289(7) 0.026(2) Uani 1 1 d . . .
C7 C 0.1976(7) 0.0575(7) -0.3576(7) 0.025(2) Uani 1 1 d . . .
C8 C 0.2601(7) 0.1294(7) -0.2721(7) 0.026(2) Uani 1 1 d . . .
C9 C 0.3589(7) 0.1447(8) -0.2584(7) 0.033(2) Uani 1 1 d . . .
C10 C 0.4974(7) 0.1213(8) -0.3188(8) 0.032(2) Uani 1 1 d . . .
H10A H 0.5043 0.1058 -0.3784 0.038 Uiso 1 1 calc R . .
H10B H 0.5229 0.1874 -0.2773 0.038 Uiso 1 1 calc R . .
C11 C 0.6430(7) 0.1226(8) -0.2173(7) 0.034(2) Uani 1 1 d . . .
H11A H 0.6636 0.1854 -0.1934 0.041 Uiso 1 1 calc R . .
C12 C 0.7023(7) 0.0812(7) -0.1869(7) 0.033(2) Uani 1 1 d . . .
H12A H 0.7608 0.1163 -0.1407 0.039 Uiso 1 1 calc R . .
C13 C 0.6745(8) -0.0168(8) -0.2263(8) 0.038(3) Uani 1 1 d . . .
C14 C 0.5835(9) -0.0618(9) -0.2907(11) 0.067(5) Uani 1 1 d . . .
H14A H 0.5604 -0.1248 -0.3168 0.080 Uiso 1 1 calc R . .
C15 C 0.5267(9) -0.0149(9) -0.3167(10) 0.059(4) Uani 1 1 d . . .
H15A H 0.4666 -0.0477 -0.3607 0.070 Uiso 1 1 calc R . .
C16 C 0.1650(7) -0.0796(7) -0.5176(7) 0.029(2) Uani 1 1 d . . .
H16A H 0.1928 -0.1311 -0.5311 0.034 Uiso 1 1 calc R . .
H16B H 0.1051 -0.0948 -0.5086 0.034 Uiso 1 1 calc R . .
C17 C 0.1473(7) 0.0137(7) -0.5921(7) 0.028(2) Uani 1 1 d . . .
H17A H 0.1613 0.0659 -0.5336 0.033 Uiso 1 1 calc R . .
C18 C 0.1294(7) 0.0224(7) -0.6684(7) 0.029(2) Uani 1 1 d . . .
H18A H 0.1332 0.0804 -0.6606 0.034 Uiso 1 1 calc R . .
C19 C 0.1055(6) -0.0538(7) -0.7571(7) 0.024(2) Uani 1 1 d . . .
C20 C 0.1004(8) -0.1408(8) -0.7633(7) 0.033(2) Uani 1 1 d . . .
H20A H 0.0825 -0.1947 -0.8212 0.040 Uiso 1 1 calc R . .
C21 C 0.1216(7) -0.1445(7) -0.6852(7) 0.028(2) Uani 1 1 d . . .
H21A H 0.1201 -0.2013 -0.6903 0.033 Uiso 1 1 calc R . .
C22 C 0.2241(8) 0.1942(7) -0.1971(8) 0.033(2) Uani 1 1 d . . .
H22A H 0.2763 0.2480 -0.1513 0.040 Uiso 1 1 calc R . .
H22B H 0.1754 0.2145 -0.2249 0.040 Uiso 1 1 calc R . .
C23 C 0.1429(7) 0.2070(7) -0.0866(7) 0.029(2) Uani 1 1 d . . .
H23A H 0.1445 0.2665 -0.0741 0.035 Uiso 1 1 calc R . .
C24 C 0.1006(7) 0.1760(7) -0.0431(7) 0.028(2) Uani 1 1 d . . .
H24A H 0.0763 0.2149 0.0015 0.034 Uiso 1 1 calc R . .
C25 C 0.0922(7) 0.0847(7) -0.0642(6) 0.021(2) Uani 1 1 d . . .
C26 C 0.1391(7) 0.0336(7) -0.1243(6) 0.026(2) Uani 1 1 d . . .
H26A H 0.1398 -0.0255 -0.1370 0.032 Uiso 1 1 calc R . .
C27 C 0.1836(7) 0.0705(7) -0.1642(7) 0.030(2) Uani 1 1 d . . .
H27A H 0.2151 0.0359 -0.2036 0.036 Uiso 1 1 calc R . .
C28 C 0.6412(8) 0.5092(9) 0.5088(8) 0.043(3) Uani 1 1 d . . .
H28A H 0.6544 0.5751 0.5441 0.065 Uiso 1 1 calc R . .
H28B H 0.6737 0.4884 0.5472 0.065 Uiso 1 1 calc R . .
H28C H 0.5738 0.4825 0.4880 0.065 Uiso 1 1 calc R . .
C29 C 0.5859(8) 0.4224(8) 0.1743(7) 0.037(3) Uani 1 1 d . . .
H29A H 0.5243 0.4292 0.1793 0.056 Uiso 1 1 calc R . .
H29B H 0.5796 0.3610 0.1255 0.056 Uiso 1 1 calc R . .
H29C H 0.6129 0.4659 0.1603 0.056 Uiso 1 1 calc R . .
C30 C 0.9048(7) 0.4379(8) 0.3694(8) 0.040(3) Uani 1 1 d . . .
H30A H 0.9485 0.4945 0.4208 0.060 Uiso 1 1 calc R . .
H30B H 0.9178 0.4251 0.3133 0.060 Uiso 1 1 calc R . .
H30C H 0.9122 0.3886 0.3802 0.060 Uiso 1 1 calc R . .
C31 C 0.6751(7) 0.4802(7) 0.4261(7) 0.029(2) Uani 1 1 d . . .
C32 C 0.6179(7) 0.4657(6) 0.3420(7) 0.027(2) Uani 1 1 d . . .
C33 C 0.6509(7) 0.4401(7) 0.2660(7) 0.027(2) Uani 1 1 d . . .
C34 C 0.7448(7) 0.4339(6) 0.2756(7) 0.026(2) Uani 1 1 d . . .
C35 C 0.8038(7) 0.4465(7) 0.3599(7) 0.029(2) Uani 1 1 d . . .
C36 C 0.7680(7) 0.4677(6) 0.4330(7) 0.026(2) Uani 1 1 d . . .
C37 C 0.5209(7) 0.4853(7) 0.3352(7) 0.029(2) Uani 1 1 d . . .
H37A H 0.5179 0.5215 0.3975 0.035 Uiso 1 1 calc R . .
H37B H 0.5143 0.5222 0.3068 0.035 Uiso 1 1 calc R . .
C38 C 0.3585(8) 0.4020(8) 0.2262(8) 0.036(3) Uani 1 1 d . . .
H38A H 0.3556 0.4539 0.2221 0.043 Uiso 1 1 calc R . .
C39 C 0.2817(8) 0.3281(8) 0.1771(8) 0.041(3) Uani 1 1 d . . .
H39A H 0.2278 0.3296 0.1388 0.049 Uiso 1 1 calc R . .
C40 C 0.2821(7) 0.2494(7) 0.1831(7) 0.027(2) Uani 1 1 d . . .
C41 C 0.3645(8) 0.2537(8) 0.2439(10) 0.048(3) Uani 1 1 d . . .
H41A H 0.3672 0.2046 0.2530 0.058 Uiso 1 1 calc R . .
C42 C 0.4415(8) 0.3290(8) 0.2904(9) 0.046(3) Uani 1 1 d . . .
H42A H 0.4962 0.3292 0.3292 0.056 Uiso 1 1 calc R . .
C43 C 0.7850(8) 0.4189(7) 0.1996(7) 0.035(3) Uani 1 1 d . . .
H43A H 0.7425 0.4288 0.1555 0.041 Uiso 1 1 calc R . .
H43B H 0.8460 0.4638 0.2258 0.041 Uiso 1 1 calc R . .
C44 C 0.7462(9) 0.2520(8) 0.1450(8) 0.042(3) Uani 1 1 d . . .
H44A H 0.7006 0.2609 0.1749 0.051 Uiso 1 1 calc R . .
C45 C 0.7580(9) 0.1671(8) 0.0985(8) 0.041(3) Uani 1 1 d . . .
H45A H 0.7235 0.1198 0.1007 0.050 Uiso 1 1 calc R . .
C46 C 0.8211(8) 0.1477(8) 0.0463(7) 0.034(3) Uani 1 1 d . . .
C47 C 0.8728(8) 0.2248(8) 0.0506(8) 0.040(3) Uani 1 1 d . . .
H47A H 0.9155 0.2172 0.0176 0.048 Uiso 1 1 calc R . .
C48 C 0.8613(8) 0.3095(9) 0.1019(8) 0.041(3) Uani 1 1 d . . .
H48A H 0.8976 0.3593 0.1047 0.049 Uiso 1 1 calc R . .
C49 C 0.8310(8) 0.4827(7) 0.5235(7) 0.031(2) Uani 1 1 d . . .
H49A H 0.7950 0.4510 0.5451 0.038 Uiso 1 1 calc R . .
H49B H 0.8845 0.4568 0.5132 0.038 Uiso 1 1 calc R . .
C50 C 0.8915(7) 0.6461(7) 0.5736(7) 0.027(2) Uani 1 1 d . . .
H50A H 0.8870 0.6263 0.5122 0.033 Uiso 1 1 calc R . .
C51 C 0.9222(7) 0.7374(7) 0.6378(7) 0.028(2) Uani 1 1 d . . .
H51A H 0.9407 0.7787 0.6203 0.033 Uiso 1 1 calc R . .
C52 C 0.9267(7) 0.7708(7) 0.7306(7) 0.029(2) Uani 1 1 d . . .
C53 C 0.9092(8) 0.7022(7) 0.7540(7) 0.033(3) Uani 1 1 d . . .
H53A H 0.9165 0.7194 0.8152 0.040 Uiso 1 1 calc R . .
C54 C 0.8816(7) 0.6110(7) 0.6858(7) 0.028(2) Uani 1 1 d . . .
H54A H 0.8725 0.5670 0.7023 0.034 Uiso 1 1 calc R . .
C55 C 0.2073(10) 0.3083(9) 0.6445(9) 0.051(3) Uani 1 1 d . . .
O16 O 0.5393(15) 0.1935(15) 0.1306(15) 0.166(7) Uani 1 1 d DU . .
C58 C 0.470(2) 0.124(2) 0.071(2) 0.183(9) Uani 1 1 d DU . .
C59 C 0.431(3) 0.049(2) 0.088(2) 0.210(11) Uani 1 1 d DU . .
H59A H 0.4829 0.0377 0.1219 0.315 Uiso 1 1 calc R . .
H59B H 0.3966 -0.0060 0.0299 0.315 Uiso 1 1 calc R . .
H59C H 0.3891 0.0699 0.1240 0.315 Uiso 1 1 calc R . .
C60 C 0.390(2) 0.133(2) 0.010(2) 0.183(10) Uani 1 1 d DU . .
H60A H 0.4134 0.1774 -0.0041 0.275 Uiso 1 1 calc R . .
H60B H 0.3439 0.1521 0.0409 0.275 Uiso 1 1 calc R . .
H60C H 0.3602 0.0742 -0.0469 0.275 Uiso 1 1 calc R . .
S1 S 0.0783(3) 0.2720(2) 0.6041(2) 0.0519(9) Uani 1 1 d . . .
O7 O 0.0564(8) 0.2541(7) 0.6718(7) 0.069(3) Uani 1 1 d . . .
O8 O 0.0545(8) 0.3512(7) 0.6068(7) 0.068(3) Uani 1 1 d . . .
O9 O 0.0566(7) 0.1930(7) 0.5150(7) 0.066(3) Uani 1 1 d . . .
F1 F 0.2423(7) 0.2389(6) 0.6363(7) 0.082(3) Uani 1 1 d . . .
F2 F 0.2409(7) 0.3752(6) 0.7329(6) 0.089(3) Uani 1 1 d . . .
F3 F 0.2374(6) 0.3400(6) 0.5966(6) 0.068(2) Uani 1 1 d . . .
S2 S 0.5592(5) 0.2921(4) 0.5369(4) 0.0407(14) Uani 0.50 1 d PDU A 1
O10 O 0.6129(11) 0.3832(9) 0.6163(9) 0.041(4) Uani 0.50 1 d PDU A 1
O11 O 0.5230(11) 0.2934(10) 0.4574(9) 0.040(4) Uani 0.50 1 d PDU A 1
O12 O 0.6013(14) 0.2222(13) 0.5321(14) 0.070(5) Uiso 0.50 1 d PDU A 1
C56 C 0.462(2) 0.2665(16) 0.5688(18) 0.067(6) Uani 0.50 1 d PDU A 1
F4 F 0.4136(14) 0.1804(10) 0.5134(12) 0.081(5) Uani 0.50 1 d PDU A 1
F5 F 0.3957(12) 0.3105(11) 0.5513(13) 0.082(5) Uani 0.50 1 d PDU A 1
F6 F 0.4718(16) 0.2895(13) 0.6472(13) 0.094(6) Uani 0.50 1 d PDU A 1
S2' S 0.6990(9) 0.1588(8) 0.3099(7) 0.113(4) Uani 0.50 1 d PDU B 2
O10' O 0.664(2) 0.166(2) 0.3857(19) 0.159(10) Uani 0.50 1 d PDU B 2
O11' O 0.6620(16) 0.2238(15) 0.2998(18) 0.094(7) Uani 0.50 1 d PDU B 2
O12' O 0.6907(11) 0.0705(9) 0.2423(10) 0.039(4) Uani 0.50 1 d PDU B 2
C56' C 0.820(2) 0.198(2) 0.362(2) 0.115(9) Uani 0.50 1 d PDU B 2
F4' F 0.846(2) 0.2815(19) 0.4332(19) 0.172(10) Uani 0.50 1 d PDU B 2
F5' F 0.857(2) 0.210(2) 0.3019(19) 0.160(10) Uani 0.50 1 d PDU B 2
F6' F 0.858(2) 0.150(2) 0.375(2) 0.161(10) Uani 0.50 1 d PDU B 2
S3 S 0.2893(4) 0.6011(3) 0.0481(3) 0.0779(12) Uani 1 1 d U . .
O13 O 0.3432(9) 0.6515(9) 0.0223(9) 0.093(4) Uani 1 1 d U . .
O14 O 0.1923(10) 0.5500(9) -0.0156(10) 0.112(4) Uani 1 1 d U . .
O15 O 0.3016(13) 0.6543(11) 0.1464(10) 0.128(5) Uani 1 1 d U . .
C57 C 0.339(3) 0.508(2) 0.037(2) 0.144(7) Uani 1 1 d U . .
F7 F 0.4309(14) 0.5425(13) 0.0965(14) 0.194(7) Uani 1 1 d U . .
F8 F 0.2960(12) 0.4511(10) 0.0535(11) 0.159(5) Uani 1 1 d U . .
F9 F 0.3388(13) 0.4549(11) -0.0501(13) 0.165(6) Uani 1 1 d U . .
O1W O 0.0801(10) 0.3728(9) 0.8638(9) 0.111(5) Uani 1 1 d U . .
O2W O 0.0387(10) 0.6402(9) 0.0432(9) 0.108(5) Uani 1 1 d U . .
O4W O 0.0941(9) 0.4094(11) 0.1176(10) 0.109(4) Uani 1 1 d U . .
O5W O 0.0746(16) 0.5650(16) 0.2995(15) 0.186(8) Uiso 1 1 d . . .
O3W O 0.228(2) 0.697(2) 0.303(2) 0.128(11) Uiso 0.50 1 d P C 1
O6W O 0.229(3) 0.578(3) 0.240(3) 0.171(15) Uiso 0.50 1 d P D 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'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
N N 0.0061 0.0033 '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'
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
O3 Eu1 O5 92.2(3) 2_655 1_556 ?
O3 Eu1 O2 174.6(3) 2_655 2_666 ?
O5 Eu1 O2 85.7(3) 1_556 2_666 ?
O3 Eu1 O1 102.3(3) 2_655 . ?
O5 Eu1 O1 145.4(2) 1_556 . ?
O2 Eu1 O1 82.1(2) 2_666 . ?
O3 Eu1 O6 79.6(3) 2_655 2_655 ?
O5 Eu1 O6 74.8(2) 1_556 2_655 ?
O2 Eu1 O6 104.6(3) 2_666 2_655 ?
O1 Eu1 O6 77.1(2) . 2_655 ?
O3 Eu1 O4 80.0(2) 2_655 . ?
O5 Eu1 O4 138.7(2) 1_556 . ?
O2 Eu1 O4 98.2(3) 2_666 . ?
O1 Eu1 O4 75.4(2) . . ?
O6 Eu1 O4 141.2(3) 2_655 . ?
O3 Eu1 O4 90.8(3) 2_655 2 ?
O5 Eu1 O4 73.0(2) 1_556 2 ?
O2 Eu1 O4 83.8(2) 2_666 2 ?
O1 Eu1 O4 136.9(2) . 2 ?
O6 Eu1 O4 145.9(2) 2_655 2 ?
O4 Eu1 O4 66.7(2) . 2 ?
O3 Eu1 Eu1 84.6(2) 2_655 2 ?
O5 Eu1 Eu1 105.79(16) 1_556 2 ?
O2 Eu1 Eu1 91.1(2) 2_666 2 ?
O1 Eu1 Eu1 106.74(17) . 2 ?
O6 Eu1 Eu1 164.2(2) 2_655 2 ?
O4 Eu1 Eu1 33.49(14) . 2 ?
O4 Eu1 Eu1 33.23(14) 2 2 ?
C40 O1 Eu1 152.1(6) . . ?
C52 O2 Eu1 138.4(7) . 2_666 ?
C46 O3 Eu1 153.0(7) . 2_655 ?
C25 O4 Eu1 124.0(5) . . ?
C25 O4 Eu1 120.9(5) . 2 ?
Eu1 O4 Eu1 113.3(2) . 2 ?
C19 O5 Eu1 147.6(6) . 1_554 ?
C13 O6 Eu1 144.9(7) . 2_655 ?
C42 N1 C38 118.4(9) . . ?
C42 N1 C37 121.8(9) . . ?
C38 N1 C37 119.6(9) . . ?
C54 N2 C50 118.8(8) . . ?
C54 N2 C49 120.3(8) . . ?
C50 N2 C49 120.8(8) . . ?
C44 N3 C48 118.5(10) . . ?
C44 N3 C43 122.4(8) . . ?
C48 N3 C43 118.9(9) . . ?
C27 N4 C23 118.2(8) . . ?
C27 N4 C22 124.2(8) . . ?
C23 N4 C22 117.5(8) . . ?
C17 N5 C21 118.9(8) . . ?
C17 N5 C16 123.0(8) . . ?
C21 N5 C16 118.1(8) . . ?
C15 N6 C11 118.1(10) . . ?
C15 N6 C10 121.4(9) . . ?
C11 N6 C10 120.0(9) . . ?
C9 C1 H1A 109.5 . . ?
C9 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C9 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C5 C2 H2A 109.5 . . ?
C5 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C5 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C7 C3 H3A 109.5 . . ?
C7 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C7 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C9 C4 C5 120.1(9) . . ?
C9 C4 C10 120.2(9) . . ?
C5 C4 C10 119.7(9) . . ?
C4 C5 C6 119.0(9) . . ?
C4 C5 C2 122.3(9) . . ?
C6 C5 C2 118.7(9) . . ?
C7 C6 C5 119.9(9) . . ?
C7 C6 C16 121.6(9) . . ?
C5 C6 C16 118.5(9) . . ?
C6 C7 C8 121.3(9) . . ?
C6 C7 C3 119.5(9) . . ?
C8 C7 C3 119.2(9) . . ?
C7 C8 C9 118.5(9) . . ?
C7 C8 C22 121.5(9) . . ?
C9 C8 C22 119.9(9) . . ?
C4 C9 C8 120.7(9) . . ?
C4 C9 C1 118.7(9) . . ?
C8 C9 C1 120.6(10) . . ?
N6 C10 C4 114.2(8) . . ?
N6 C10 H10A 108.7 . . ?
C4 C10 H10A 108.7 . . ?
N6 C10 H10B 108.7 . . ?
C4 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
C12 C11 N6 122.5(10) . . ?
C12 C11 H11A 118.8 . . ?
N6 C11 H11A 118.8 . . ?
C11 C12 C13 120.0(10) . . ?
C11 C12 H12A 120.0 . . ?
C13 C12 H12A 120.0 . . ?
O6 C13 C14 122.6(11) . . ?
O6 C13 C12 122.1(10) . . ?
C14 C13 C12 115.3(11) . . ?
C15 C14 C13 121.3(12) . . ?
C15 C14 H14A 119.3 . . ?
C13 C14 H14A 119.3 . . ?
N6 C15 C14 122.7(11) . . ?
N6 C15 H15A 118.6 . . ?
C14 C15 H15A 118.6 . . ?
N5 C16 C6 114.3(8) . . ?
N5 C16 H16A 108.7 . . ?
C6 C16 H16A 108.7 . . ?
N5 C16 H16B 108.7 . . ?
C6 C16 H16B 108.7 . . ?
H16A C16 H16B 107.6 . . ?
N5 C17 C18 121.7(9) . . ?
N5 C17 H17A 119.1 . . ?
C18 C17 H17A 119.1 . . ?
C17 C18 C19 121.2(10) . . ?
C17 C18 H18A 119.4 . . ?
C19 C18 H18A 119.4 . . ?
O5 C19 C18 122.9(9) . . ?
O5 C19 C20 121.0(9) . . ?
C18 C19 C20 116.0(9) . . ?
C21 C20 C19 120.0(10) . . ?
C21 C20 H20A 120.0 . . ?
C19 C20 H20A 120.0 . . ?
C20 C21 N5 122.2(10) . . ?
C20 C21 H21A 118.9 . . ?
N5 C21 H21A 118.9 . . ?
N4 C22 C8 115.1(8) . . ?
N4 C22 H22A 108.5 . . ?
C8 C22 H22A 108.5 . . ?
N4 C22 H22B 108.5 . . ?
C8 C22 H22B 108.5 . . ?
H22A C22 H22B 107.5 . . ?
C24 C23 N4 122.2(10) . . ?
C24 C23 H23A 118.9 . . ?
N4 C23 H23A 118.9 . . ?
C23 C24 C25 120.4(10) . . ?
C23 C24 H24A 119.8 . . ?
C25 C24 H24A 119.8 . . ?
O4 C25 C26 122.5(9) . . ?
O4 C25 C24 120.8(8) . . ?
C26 C25 C24 116.6(9) . . ?
C27 C26 C25 119.7(10) . . ?
C27 C26 H26A 120.1 . . ?
C25 C26 H26A 120.1 . . ?
N4 C27 C26 122.5(9) . . ?
N4 C27 H27A 118.7 . . ?
C26 C27 H27A 118.7 . . ?
C31 C28 H28A 109.5 . . ?
C31 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C31 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C33 C29 H29A 109.5 . . ?
C33 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C33 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C35 C30 H30A 109.5 . . ?
C35 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C35 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C36 118.4(9) . . ?
C32 C31 C28 122.0(9) . . ?
C36 C31 C28 119.6(10) . . ?
C31 C32 C33 121.4(9) . . ?
C31 C32 C37 119.2(9) . . ?
C33 C32 C37 119.3(9) . . ?
C34 C33 C32 119.7(9) . . ?
C34 C33 C29 120.1(9) . . ?
C32 C33 C29 120.2(9) . . ?
C33 C34 C35 119.8(9) . . ?
C33 C34 C43 120.3(10) . . ?
C35 C34 C43 119.8(9) . . ?
C36 C35 C34 119.4(9) . . ?
C36 C35 C30 120.9(10) . . ?
C34 C35 C30 119.7(9) . . ?
C35 C36 C31 121.1(9) . . ?
C35 C36 C49 119.7(9) . . ?
C31 C36 C49 119.1(9) . . ?
N1 C37 C32 114.2(8) . . ?
N1 C37 H37A 108.7 . . ?
C32 C37 H37A 108.7 . . ?
N1 C37 H37B 108.7 . . ?
C32 C37 H37B 108.7 . . ?
H37A C37 H37B 107.6 . . ?
C39 C38 N1 121.7(10) . . ?
C39 C38 H38A 119.1 . . ?
N1 C38 H38A 119.1 . . ?
C38 C39 C40 121.0(10) . . ?
C38 C39 H39A 119.5 . . ?
C40 C39 H39A 119.5 . . ?
O1 C40 C41 122.5(10) . . ?
O1 C40 C39 121.7(9) . . ?
C41 C40 C39 115.9(9) . . ?
C42 C41 C40 121.1(11) . . ?
C42 C41 H41A 119.4 . . ?
C40 C41 H41A 119.4 . . ?
N1 C42 C41 121.7(11) . . ?
N1 C42 H42A 119.2 . . ?
C41 C42 H42A 119.2 . . ?
N3 C43 C34 112.5(9) . . ?
N3 C43 H43A 109.1 . . ?
C34 C43 H43A 109.1 . . ?
N3 C43 H43B 109.1 . . ?
C34 C43 H43B 109.1 . . ?
H43A C43 H43B 107.8 . . ?
C45 C44 N3 121.7(10) . . ?
C45 C44 H44A 119.1 . . ?
N3 C44 H44A 119.1 . . ?
C44 C45 C46 121.9(11) . . ?
C44 C45 H45A 119.0 . . ?
C46 C45 H45A 119.0 . . ?
O3 C46 C47 123.5(10) . . ?
O3 C46 C45 121.8(11) . . ?
C47 C46 C45 114.7(10) . . ?
C48 C47 C46 120.9(10) . . ?
C48 C47 H47A 119.5 . . ?
C46 C47 H47A 119.5 . . ?
C47 C48 N3 122.1(11) . . ?
C47 C48 H48A 118.9 . . ?
N3 C48 H48A 118.9 . . ?
N2 C49 C36 111.1(8) . . ?
N2 C49 H49A 109.4 . . ?
C36 C49 H49A 109.4 . . ?
N2 C49 H49B 109.4 . . ?
C36 C49 H49B 109.4 . . ?
H49A C49 H49B 108.0 . . ?
N2 C50 C51 121.8(9) . . ?
N2 C50 H50A 119.1 . . ?
C51 C50 H50A 119.1 . . ?
C50 C51 C52 121.0(10) . . ?
C50 C51 H51A 119.5 . . ?
C52 C51 H51A 119.5 . . ?
O2 C52 C51 121.0(10) . . ?
O2 C52 C53 123.5(9) . . ?
C51 C52 C53 115.5(9) . . ?
C54 C53 C52 119.7(9) . . ?
C54 C53 H53A 120.1 . . ?
C52 C53 H53A 120.1 . . ?
N2 C54 C53 122.3(10) . . ?
N2 C54 H54A 118.8 . . ?
C53 C54 H54A 118.8 . . ?
F3 C55 F1 109.7(12) . . ?
F3 C55 F2 107.3(11) . . ?
F1 C55 F2 108.1(11) . . ?
F3 C55 S1 110.3(9) . . ?
F1 C55 S1 110.1(9) . . ?
F2 C55 S1 111.2(11) . . ?
O16 C58 C60 120(3) . . ?
O16 C58 C59 123(3) . . ?
C60 C58 C59 108(3) . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 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 . . ?
O9 S1 O8 116.3(7) . . ?
O9 S1 O7 114.7(6) . . ?
O8 S1 O7 114.7(6) . . ?
O9 S1 C55 103.0(7) . . ?
O8 S1 C55 101.7(6) . . ?
O7 S1 C55 103.7(6) . . ?
O11 S2 O12 119.0(11) . . ?
O11 S2 O10 112.5(9) . . ?
O12 S2 O10 113.7(11) . . ?
O11 S2 C56 106.6(12) . . ?
O12 S2 C56 99.9(12) . . ?
O10 S2 C56 102.5(11) . . ?
F6 C56 F4 110(2) . . ?
F6 C56 F5 102(2) . . ?
F4 C56 F5 101(2) . . ?
F6 C56 S2 120(2) . . ?
F4 C56 S2 111.5(19) . . ?
F5 C56 S2 109.0(14) . . ?
O11' S2' O12' 128.0(14) . . ?
O11' S2' O10' 97.6(17) . . ?
O12' S2' O10' 114.3(15) . . ?
O11' S2' C56' 110.9(15) . . ?
O12' S2' C56' 100.7(14) . . ?
O10' S2' C56' 103.3(16) . . ?
F6' C56' F4' 113(3) . . ?
F6' C56' F5' 104(3) . . ?
F4' C56' F5' 102(3) . . ?
F6' C56' S2' 117(3) . . ?
F4' C56' S2' 112(2) . . ?
F5' C56' S2' 107(2) . . ?
O13 S3 O15 111.1(9) . . ?
O13 S3 O14 115.4(9) . . ?
O15 S3 O14 117.2(10) . . ?
O13 S3 C57 107.9(13) . . ?
O15 S3 C57 103.0(13) . . ?
O14 S3 C57 100.2(13) . . ?
F8 C57 F9 104(3) . . ?
F8 C57 F7 107(2) . . ?
F9 C57 F7 109(3) . . ?
F8 C57 S3 117(3) . . ?
F9 C57 S3 110.3(18) . . ?
F7 C57 S3 109(2) . . ?
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
Eu1 O3 2.284(7) 2_655 ?
Eu1 O5 2.316(6) 1_556 ?
Eu1 O2 2.318(7) 2_666 ?
Eu1 O1 2.320(7) . ?
Eu1 O6 2.358(7) 2_655 ?
Eu1 O4 2.420(6) . ?
Eu1 O4 2.436(6) 2 ?
Eu1 Eu1 4.0560(10) 2 ?
O1 C40 1.290(11) . ?
O2 C52 1.276(12) . ?
O2 Eu1 2.318(7) 2_666 ?
O3 C46 1.265(13) . ?
O3 Eu1 2.284(7) 2_655 ?
O4 C25 1.328(11) . ?
O4 Eu1 2.436(6) 2 ?
O5 C19 1.270(11) . ?
O5 Eu1 2.316(6) 1_554 ?
O6 C13 1.275(13) . ?
O6 Eu1 2.358(7) 2_655 ?
N1 C42 1.338(14) . ?
N1 C38 1.366(14) . ?
N1 C37 1.472(12) . ?
N2 C54 1.341(12) . ?
N2 C50 1.353(13) . ?
N2 C49 1.495(12) . ?
N3 C44 1.342(14) . ?
N3 C48 1.355(13) . ?
N3 C43 1.494(13) . ?
N4 C27 1.334(13) . ?
N4 C23 1.362(13) . ?
N4 C22 1.478(12) . ?
N5 C17 1.340(13) . ?
N5 C21 1.358(13) . ?
N5 C16 1.490(12) . ?
N6 C15 1.328(16) . ?
N6 C11 1.366(13) . ?
N6 C10 1.467(13) . ?
C1 C9 1.530(16) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C5 1.498(14) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 C7 1.528(13) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 C9 1.385(15) . ?
C4 C5 1.406(14) . ?
C4 C10 1.515(13) . ?
C5 C6 1.413(13) . ?
C6 C7 1.385(14) . ?
C6 C16 1.498(14) . ?
C7 C8 1.393(14) . ?
C8 C9 1.412(14) . ?
C8 C22 1.514(14) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.362(15) . ?
C11 H11A 0.9300 . ?
C12 C13 1.440(16) . ?
C12 H12A 0.9300 . ?
C13 C14 1.389(16) . ?
C14 C15 1.377(17) . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.369(14) . ?
C17 H17A 0.9300 . ?
C18 C19 1.385(14) . ?
C18 H18A 0.9300 . ?
C19 C20 1.432(15) . ?
C20 C21 1.351(14) . ?
C20 H20A 0.9300 . ?
C21 H21A 0.9300 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.330(14) . ?
C23 H23A 0.9300 . ?
C24 C25 1.408(14) . ?
C24 H24A 0.9300 . ?
C25 C26 1.396(13) . ?
C26 C27 1.358(14) . ?
C26 H26A 0.9300 . ?
C27 H27A 0.9300 . ?
C28 C31 1.506(14) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C33 1.524(14) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C35 1.513(14) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.397(15) . ?
C31 C36 1.417(14) . ?
C32 C33 1.401(14) . ?
C32 C37 1.517(13) . ?
C33 C34 1.398(14) . ?
C34 C35 1.422(14) . ?
C34 C43 1.495(14) . ?
C35 C36 1.390(14) . ?
C36 C49 1.513(14) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 C39 1.352(15) . ?
C38 H38A 0.9300 . ?
C39 C40 1.402(15) . ?
C39 H39A 0.9300 . ?
C40 C41 1.394(15) . ?
C41 C42 1.370(15) . ?
C41 H41A 0.9300 . ?
C42 H42A 0.9300 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 C45 1.342(16) . ?
C44 H44A 0.9300 . ?
C45 C46 1.411(15) . ?
C45 H45A 0.9300 . ?
C46 C47 1.409(17) . ?
C47 C48 1.351(16) . ?
C47 H47A 0.9300 . ?
C48 H48A 0.9300 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 C51 1.354(14) . ?
C50 H50A 0.9300 . ?
C51 C52 1.407(14) . ?
C51 H51A 0.9300 . ?
C52 C53 1.428(16) . ?
C53 C54 1.367(14) . ?
C53 H53A 0.9300 . ?
C54 H54A 0.9300 . ?
C55 F3 1.313(14) . ?
C55 F1 1.314(16) . ?
C55 F2 1.323(15) . ?
C55 S1 1.811(15) . ?
O16 C58 1.271(18) . ?
C58 C60 1.481(18) . ?
C58 C59 1.522(19) . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
S1 O9 1.412(10) . ?
S1 O8 1.424(11) . ?
S1 O7 1.438(10) . ?
S2 O11 1.370(13) . ?
S2 O12 1.393(16) . ?
S2 O10 1.457(15) . ?
S2 C56 1.75(3) . ?
C56 F6 1.18(3) . ?
C56 F4 1.30(3) . ?
C56 F5 1.37(3) . ?
S2' O11' 1.364(17) . ?
S2' O12' 1.368(15) . ?
S2' O10' 1.48(2) . ?
S2' C56' 1.71(3) . ?
C56' F6' 1.14(3) . ?
C56' F4' 1.30(3) . ?
C56' F5' 1.36(3) . ?
S3 O13 1.401(12) . ?
S3 O15 1.449(14) . ?
S3 O14 1.462(14) . ?
S3 C57 1.78(3) . ?
C57 F8 1.28(3) . ?
C57 F9 1.34(3) . ?
C57 F7 1.37(3) . ?
