#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/24/7222476.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_7222476
loop_
_publ_author_name
'wang, yan-qin'
'Tan, Qinghua'
'Liu, Hou-Ting'
'Sun, Wei'
'Liu, Zhiliang'
_publ_section_title
;
 A luminescent europium MOF containing lewis basic pyridyl site for highly
 selective sensing of o-, m- and p-nitrophenol
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA17001J
_journal_year                    2015
_chemical_formula_sum            'C105 H87 Eu6 N5 O60'
_chemical_formula_weight         3290.56
_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
;
2015-05-09 deposited with the CCDC.
2015-10-08 downloaded from the CCDC.
;
_cell_angle_alpha                109.579(7)
_cell_angle_beta                 92.652(7)
_cell_angle_gamma                105.907(7)
_cell_formula_units_Z            1
_cell_length_a                   11.0089(9)
_cell_length_b                   15.8110(11)
_cell_length_c                   21.2396(17)
_cell_measurement_temperature    293(2)
_cell_volume                     3310.7(5)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0872
_diffrn_reflns_av_sigmaI/netI    0.1564
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            21607
_diffrn_reflns_theta_full        67.25
_diffrn_reflns_theta_max         67.25
_diffrn_reflns_theta_min         3.11
_exptl_absorpt_coefficient_mu    20.799
_exptl_absorpt_correction_T_max  0.3684
_exptl_absorpt_correction_T_min  0.3238
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1610
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_platon_squeeze_details
;
;
_refine_diff_density_max         2.485
_refine_diff_density_min         -1.334
_refine_diff_density_rms         0.206
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     812
_refine_ls_number_reflns         11843
_refine_ls_number_restraints     2400
_refine_ls_restrained_S_all      0.878
_refine_ls_R_factor_all          0.1376
_refine_ls_R_factor_gt           0.0869
_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)+(0.1319P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2214
_refine_ls_wR_factor_ref         0.2518
_reflns_number_gt                6579
_reflns_number_total             11843
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra17001j2.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 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_cell_volume        3310.7(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7222476
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_group
Eu1 Eu 0.33463(7) 0.76111(5) 0.74193(4) 0.0333(2) Uani 1 1 d U .
Eu2 Eu 0.65649(7) 0.37232(5) 0.90135(5) 0.0370(2) Uani 1 1 d U .
Eu3 Eu 0.91397(7) 0.50531(5) 0.76757(5) 0.0342(2) Uani 1 1 d U .
N1 N 1.0418(12) 1.0259(9) 0.8975(7) 0.054(3) Uani 1 1 d U .
N2 N -0.0256(12) 0.1017(8) 0.7295(7) 0.055(3) Uani 1 1 d U .
O1 O 0.2848(9) 0.5980(6) 0.7149(5) 0.045(2) Uani 1 1 d U .
O2 O 0.0991(9) 0.5015(6) 0.7150(6) 0.048(2) Uani 1 1 d U .
O3 O 0.6523(9) 0.3923(7) 0.7965(5) 0.051(2) Uani 1 1 d U .
O4 O 0.6845(9) 0.4921(7) 0.7438(5) 0.049(2) Uani 1 1 d U .
O5 O -0.4489(9) -0.1264(6) 0.7490(6) 0.053(2) Uani 1 1 d U .
O6 O -0.4625(9) -0.2726(7) 0.7227(6) 0.051(2) Uani 1 1 d U .
O7 O -0.0735(9) -0.3606(6) 0.7424(6) 0.049(2) Uani 1 1 d U .
O8 O 0.1153(9) -0.2674(7) 0.7377(6) 0.055(2) Uani 1 1 d U .
O9 O 0.7157(9) 0.5362(7) 0.9323(5) 0.046(2) Uani 1 1 d U .
O10 O 0.8685(9) 0.5814(6) 0.8733(5) 0.044(2) Uani 1 1 d U .
O11 O 0.3383(9) 0.6403(7) 0.8878(6) 0.055(3) Uani 1 1 d U .
H11 H 0.2638 0.6338 0.8750 0.082 Uiso 1 1 calc R .
O12 O 0.3781(9) 0.7593(7) 0.8482(6) 0.050(2) Uani 1 1 d U .
O13 O 0.8637(10) 1.3842(8) 0.8951(6) 0.058(2) Uani 1 1 d U .
O14 O 0.9943(9) 1.4223(7) 0.8275(6) 0.049(2) Uani 1 1 d U .
O15 O 1.4504(8) 1.4146(6) 0.9053(5) 0.037(2) Uani 1 1 d U .
O16 O 1.4416(9) 1.2684(6) 0.8896(6) 0.054(2) Uani 1 1 d U .
O17 O 0.8519(10) 0.3413(7) 0.6888(6) 0.053(2) Uani 1 1 d U .
O18 O 0.8449(10) 0.4399(7) 0.6388(6) 0.054(2) Uani 1 1 d U .
O19 O 0.6998(10) 0.2934(7) 0.3820(6) 0.054(2) Uani 1 1 d U .
O20 O 0.7066(10) 0.1504(7) 0.3276(5) 0.048(2) Uani 1 1 d U .
O23 O 0.3252(12) 0.9091(8) 0.8253(6) 0.074(4) Uani 1 1 d U .
H23A H 0.3591 0.9541 0.8121 0.111 Uiso 1 1 d R .
H23B H 0.2476 0.9058 0.8289 0.111 Uiso 1 1 d R .
O24 O 0.6331(9) 0.4338(6) 1.0175(5) 0.046(2) Uani 1 1 d U .
H24A H 0.6462 0.4929 1.0296 0.068 Uiso 1 1 d R .
H24C H 0.6874 0.4232 1.0412 0.068 Uiso 1 1 d R .
O25 O 0.6910(12) 0.2625(8) 0.9525(6) 0.070(3) Uani 1 1 d U .
H25A H 0.7033 0.2890 0.9953 0.105 Uiso 1 1 d R .
H25B H 0.6254 0.2139 0.9403 0.105 Uiso 1 1 d R .
O26 O 1.0938(8) 0.6240(6) 0.8490(6) 0.051(3) Uani 1 1 d U .
H26A H 1.1627 0.6239 0.8325 0.077 Uiso 1 1 d R .
H26C H 1.0976 0.6112 0.8847 0.077 Uiso 1 1 d R .
O27 O 0.6476(16) 0.2224(9) 0.8111(7) 0.108(5) Uani 1 1 d U .
H27A H 0.6328 0.2265 0.7728 0.162 Uiso 1 1 d R .
H27C H 0.5874 0.1782 0.8150 0.162 Uiso 1 1 d R .
O28 O 0.627(2) 0.0611(13) 0.8322(10) 0.161(6) Uani 1 1 d U .
H28D H 0.5959 0.0074 0.8007 0.194 Uiso 1 1 d R .
H28B H 0.7039 0.0701 0.8470 0.194 Uiso 1 1 d R .
O29 O 0.3726(19) 0.0739(12) 0.8166(10) 0.153(5) Uani 1 1 d U .
H29C H 0.3944 0.1268 0.8492 0.184 Uiso 1 1 d R .
H29A H 0.4280 0.0719 0.7900 0.184 Uiso 1 1 d R .
O30 O 0.7153(16) 0.1759(11) 0.6961(8) 0.121(4) Uani 1 1 d U .
H30C H 0.7585 0.2275 0.6930 0.145 Uiso 1 1 d R .
H30B H 0.6521 0.1480 0.6643 0.145 Uiso 1 1 d R .
O31 O 0.567(2) 0.1233(14) 0.9698(11) 0.175(7) Uani 1 1 d U .
H31D H 0.6022 0.1009 0.9943 0.210 Uiso 1 1 d R .
H31A H 0.5401 0.0827 0.9301 0.210 Uiso 1 1 d R .
O32 O 0.362(2) 0.9737(14) 0.9611(11) 0.169(7) Uani 1 1 d U .
H32B H 0.4207 1.0264 0.9741 0.203 Uiso 1 1 d R .
H32C H 0.3515 0.9473 0.9183 0.203 Uiso 1 1 d R .
C1 C 0.2173(12) 0.5228(9) 0.7182(7) 0.035(2) Uani 1 1 d U .
C2 C 0.2795(12) 0.4518(8) 0.7225(7) 0.035(2) Uani 1 1 d U .
C3 C 0.4120(12) 0.4728(9) 0.7361(7) 0.040(2) Uani 1 1 d U .
H3 H 0.4640 0.5320 0.7395 0.047 Uiso 1 1 calc R .
C4 C 0.4677(12) 0.4088(9) 0.7444(7) 0.037(2) Uani 1 1 d U .
C5 C 0.3869(12) 0.3184(9) 0.7384(7) 0.038(2) Uani 1 1 d U .
H5 H 0.4230 0.2740 0.7436 0.046 Uiso 1 1 calc R .
C6 C 0.2565(12) 0.2958(8) 0.7248(7) 0.036(2) Uani 1 1 d U .
C7 C 0.2059(13) 0.3644(9) 0.7189(7) 0.040(2) Uani 1 1 d U .
H7 H 0.1175 0.3505 0.7120 0.048 Uiso 1 1 calc R .
C8 C 0.1723(13) 0.2014(9) 0.7234(8) 0.041(3) Uani 1 1 d U .
C9 C 0.2228(15) 0.1291(9) 0.7176(8) 0.051(3) Uani 1 1 d U .
H9 H 0.3088 0.1377 0.7140 0.061 Uiso 1 1 calc R .
C10 C 0.1475(15) 0.0461(10) 0.7170(8) 0.052(3) Uani 1 1 d U .
H10 H 0.1838 -0.0019 0.7123 0.063 Uiso 1 1 calc R .
C11 C 0.0254(14) 0.0287(9) 0.7229(8) 0.044(3) Uani 1 1 d U .
C13 C 0.0463(14) 0.1846(10) 0.7290(8) 0.047(3) Uani 1 1 d U .
H13 H 0.0091 0.2319 0.7325 0.056 Uiso 1 1 calc R .
C14 C -0.0536(12) -0.0637(8) 0.7263(7) 0.036(2) Uani 1 1 d U .
C15 C 0.0030(13) -0.1298(9) 0.7299(8) 0.042(2) Uani 1 1 d U .
H15 H 0.0909 -0.1165 0.7307 0.050 Uiso 1 1 calc R .
C16 C -0.0666(13) -0.2155(9) 0.7325(8) 0.043(3) Uani 1 1 d U .
C17 C -0.1954(13) -0.2346(9) 0.7345(8) 0.044(3) Uani 1 1 d U .
H17 H -0.2427 -0.2920 0.7365 0.052 Uiso 1 1 calc R .
C18 C -0.2549(13) -0.1679(9) 0.7335(8) 0.041(3) Uani 1 1 d U .
C19 C -0.1865(13) -0.0838(9) 0.7292(8) 0.043(3) Uani 1 1 d U .
H19 H -0.2274 -0.0399 0.7281 0.052 Uiso 1 1 calc R .
C20 C 0.6149(13) 0.4345(9) 0.7628(8) 0.040(2) Uani 1 1 d U .
C21 C 0.0010(13) -0.2855(9) 0.7389(8) 0.043(3) Uani 1 1 d U .
C22 C -0.4001(13) -0.1922(9) 0.7349(8) 0.044(3) Uani 1 1 d U .
C23 C 0.7776(13) 0.5930(10) 0.9067(8) 0.044(3) Uani 1 1 d U .
C24 C 0.7330(13) 0.6743(9) 0.9095(8) 0.040(2) Uani 1 1 d U .
C25 C 0.8161(13) 0.7609(9) 0.9149(8) 0.041(3) Uani 1 1 d U .
H25 H 0.9039 0.7711 0.9204 0.049 Uiso 1 1 calc R .
C26 C 0.7682(14) 0.8324(10) 0.9120(8) 0.044(3) Uani 1 1 d U .
C27 C 0.6379(13) 0.8153(9) 0.9003(8) 0.041(2) Uani 1 1 d U .
H27 H 0.6063 0.8627 0.8969 0.049 Uiso 1 1 calc R .
C28 C 0.5519(13) 0.7276(10) 0.8935(8) 0.043(3) Uani 1 1 d U .
C29 C 0.6021(13) 0.6588(10) 0.9007(8) 0.042(3) Uani 1 1 d U .
H29 H 0.5471 0.6017 0.8995 0.051 Uiso 1 1 calc R .
C30 C 0.8521(13) 0.9270(9) 0.9172(8) 0.041(3) Uani 1 1 d U .
C31 C 0.9788(14) 0.9426(10) 0.9002(8) 0.045(3) Uani 1 1 d U .
H31 H 1.0167 0.8949 0.8912 0.054 Uiso 1 1 calc R .
C33 C 0.9911(13) 1.1017(9) 0.9180(8) 0.043(3) Uani 1 1 d U .
C34 C 0.8805(14) 1.0863(10) 0.9409(8) 0.052(3) Uani 1 1 d U .
H34 H 0.8488 1.1372 0.9572 0.062 Uiso 1 1 calc R .
C35 C 0.8102(14) 1.0032(9) 0.9427(8) 0.046(3) Uani 1 1 d U .
H35 H 0.7346 0.9980 0.9610 0.055 Uiso 1 1 calc R .
C36 C 1.0617(14) 1.1931(9) 0.9096(8) 0.044(3) Uani 1 1 d U .
C37 C 1.1857(13) 1.2220(9) 0.9105(8) 0.042(3) Uani 1 1 d U .
H37 H 1.2345 1.1863 0.9189 0.050 Uiso 1 1 calc R .
C38 C 1.2464(12) 1.3032(9) 0.8993(8) 0.039(3) Uani 1 1 d U .
C39 C 1.1760(12) 1.3573(9) 0.8854(7) 0.039(2) Uani 1 1 d U .
H39 H 1.2164 1.4112 0.8767 0.047 Uiso 1 1 calc R .
C40 C 1.0426(12) 1.3298(9) 0.8847(8) 0.039(3) Uani 1 1 d U .
C41 C 0.9872(14) 1.2476(10) 0.8984(8) 0.045(3) Uani 1 1 d U .
H41 H 0.9000 1.2290 0.9000 0.054 Uiso 1 1 calc R .
C42 C 0.4117(13) 0.7064(10) 0.8737(8) 0.043(3) Uani 1 1 d U .
C43 C 1.3896(13) 1.3324(9) 0.8983(8) 0.039(3) Uani 1 1 d U .
C44 C 0.9613(13) 1.3839(10) 0.8671(8) 0.042(3) Uani 1 1 d U .
C45 C 0.8457(16) 0.3588(11) 0.6342(9) 0.055(3) Uani 1 1 d U .
C46 C 0.8364(16) 0.2841(11) 0.5686(9) 0.054(3) Uani 1 1 d U .
C47 C 0.8864(16) 0.2102(11) 0.5654(9) 0.057(3) Uani 1 1 d U .
H47 H 0.9220 0.2067 0.6047 0.069 Uiso 1 1 calc R .
C48 C 0.8816(17) 0.1435(11) 0.5034(9) 0.057(3) Uani 1 1 d U .
C49 C 0.8349(16) 0.1468(11) 0.4461(9) 0.057(3) Uani 1 1 d U .
H49 H 0.8380 0.1019 0.4051 0.069 Uiso 1 1 calc R .
C50 C 0.7798(16) 0.2189(11) 0.4470(8) 0.052(3) Uani 1 1 d U .
C51 C 0.7869(15) 0.2868(11) 0.5091(8) 0.052(3) Uani 1 1 d U .
H51 H 0.7566 0.3368 0.5108 0.062 Uiso 1 1 calc R .
C52 C 0.7256(15) 0.2204(11) 0.3819(8) 0.049(3) Uani 1 1 d U .
C53 C 0.9414(17) 0.0694(11) 0.5022(9) 0.059(3) Uani 1 1 d U .
C54 C 1.013(3) 0.0361(19) 0.4520(14) 0.060(3) Uani 0.276(8) 1 d PU 1
H54 H 1.0287 0.0638 0.4196 0.072 Uiso 0.276(8) 1 calc PR 1
N3 N 1.013(3) 0.0361(19) 0.4520(14) 0.060(3) Uani 0.276(8) 1 d PU 1
C55 C 0.944(3) 0.031(2) 0.5502(16) 0.059(4) Uani 0.551(15) 1 d PU 1
H55 H 0.9049 0.0549 0.5871 0.071 Uiso 0.551(15) 1 d PR 1
C54' C 0.886(4) -0.026(2) 0.4572(18) 0.063(4) Uani 0.224(8) 1 d PU 2
H54' H 0.8046 -0.0458 0.4332 0.076 Uiso 0.224(8) 1 calc PR 2
N3' N 0.886(4) -0.026(2) 0.4572(18) 0.063(4) Uani 0.224(8) 1 d PU 2
C55' C 1.053(4) 0.083(3) 0.5496(19) 0.059(4) Uani 0.449(15) 1 d PU 2
H55' H 1.0840 0.1407 0.5853 0.070 Uiso 0.449(15) 1 d PR 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -8.9294 11.1857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O12 Eu1 O8 97.7(4) . 1_565
O12 Eu1 O1 80.8(4) . .
O8 Eu1 O1 84.4(3) 1_565 .
O12 Eu1 O23 71.4(4) . .
O8 Eu1 O23 78.8(4) 1_565 .
O1 Eu1 O23 144.9(4) . .
O12 Eu1 O20 147.8(3) . 2_666
O8 Eu1 O20 78.6(4) 1_565 2_666
O1 Eu1 O20 129.8(4) . 2_666
O23 Eu1 O20 76.6(4) . 2_666
O12 Eu1 O19 159.0(3) . 2_666
O8 Eu1 O19 87.9(4) 1_565 2_666
O1 Eu1 O19 79.7(3) . 2_666
O23 Eu1 O19 129.6(4) . 2_666
O20 Eu1 O19 53.1(3) 2_666 2_666
O12 Eu1 O6 85.7(4) . 1_665
O8 Eu1 O6 158.5(3) 1_565 1_665
O1 Eu1 O6 75.1(3) . 1_665
O23 Eu1 O6 122.1(4) . 1_665
O20 Eu1 O6 109.5(4) 2_666 1_665
O19 Eu1 O6 82.0(4) 2_666 1_665
O12 Eu1 O5 93.8(4) . 1_665
O8 Eu1 O5 148.7(3) 1_565 1_665
O1 Eu1 O5 126.3(3) . 1_665
O23 Eu1 O5 77.5(4) . 1_665
O20 Eu1 O5 76.2(3) 2_666 1_665
O19 Eu1 O5 91.6(4) 2_666 1_665
O6 Eu1 O5 51.2(3) 1_665 1_665
O12 Eu1 C52 174.3(4) . 2_666
O8 Eu1 C52 80.0(4) 1_565 2_666
O1 Eu1 C52 104.1(4) . 2_666
O23 Eu1 C52 102.9(4) . 2_666
O20 Eu1 C52 26.7(4) 2_666 2_666
O19 Eu1 C52 26.6(3) 2_666 2_666
O6 Eu1 C52 98.4(4) 1_665 2_666
O5 Eu1 C52 85.7(4) 1_665 2_666
O12 Eu1 C22 89.1(4) . 1_665
O8 Eu1 C22 172.4(4) 1_565 1_665
O1 Eu1 C22 100.1(3) . 1_665
O23 Eu1 C22 100.4(4) . 1_665
O20 Eu1 C22 93.9(4) 2_666 1_665
O19 Eu1 C22 86.9(4) 2_666 1_665
O6 Eu1 C22 24.9(3) 1_665 1_665
O5 Eu1 C22 26.3(3) 1_665 1_665
C52 Eu1 C22 93.0(5) 2_666 1_665
O13 Eu2 O9 87.4(4) 1_545 .
O13 Eu2 O3 85.2(4) 1_545 .
O9 Eu2 O3 77.0(3) . .
O13 Eu2 O24 108.5(4) 1_545 .
O9 Eu2 O24 73.8(3) . .
O3 Eu2 O24 146.9(3) . .
O13 Eu2 O16 146.7(4) 1_545 1_445
O9 Eu2 O16 125.9(3) . 1_445
O3 Eu2 O16 101.2(4) . 1_445
O24 Eu2 O16 83.9(4) . 1_445
O13 Eu2 O25 77.3(4) 1_545 .
O9 Eu2 O25 136.1(4) . .
O3 Eu2 O25 140.4(4) . .
O24 Eu2 O25 72.8(3) . .
O16 Eu2 O25 77.2(4) 1_445 .
O13 Eu2 O27 76.6(5) 1_545 .
O9 Eu2 O27 144.9(5) . .
O3 Eu2 O27 70.7(4) . .
O24 Eu2 O27 140.9(4) . .
O16 Eu2 O27 74.9(5) 1_445 .
O25 Eu2 O27 70.7(5) . .
O13 Eu2 O15 160.1(3) 1_545 1_445
O9 Eu2 O15 73.8(3) . 1_445
O3 Eu2 O15 84.3(3) . 1_445
O24 Eu2 O15 72.9(3) . 1_445
O16 Eu2 O15 52.5(3) 1_445 1_445
O25 Eu2 O15 120.9(3) . 1_445
O27 Eu2 O15 115.4(4) . 1_445
O13 Eu2 C43 172.5(4) 1_545 1_445
O9 Eu2 C43 99.7(4) . 1_445
O3 Eu2 C43 93.8(4) . 1_445
O24 Eu2 C43 76.3(4) . 1_445
O16 Eu2 C43 26.4(3) 1_445 1_445
O25 Eu2 C43 99.1(4) . 1_445
O27 Eu2 C43 96.0(5) . 1_445
O15 Eu2 C43 26.1(3) 1_445 1_445
O10 Eu3 O7 88.7(3) . 1_665
O10 Eu3 O2 137.0(4) . 1_655
O7 Eu3 O2 85.8(3) 1_665 1_655
O10 Eu3 O14 82.0(3) . 1_545
O7 Eu3 O14 151.9(4) 1_665 1_545
O2 Eu3 O14 83.3(3) 1_655 1_545
O10 Eu3 O26 63.9(3) . .
O7 Eu3 O26 77.2(3) 1_665 .
O2 Eu3 O26 73.4(4) 1_655 .
O14 Eu3 O26 74.9(3) 1_545 .
O10 Eu3 O17 134.9(3) . .
O7 Eu3 O17 127.7(4) 1_665 .
O2 Eu3 O17 78.2(3) 1_655 .
O14 Eu3 O17 74.9(4) 1_545 .
O26 Eu3 O17 140.4(3) . .
O10 Eu3 O4 77.0(3) . .
O7 Eu3 O4 77.9(3) 1_665 .
O2 Eu3 O4 142.1(4) 1_655 .
O14 Eu3 O4 124.9(3) 1_545 .
O26 Eu3 O4 133.5(3) . .
O17 Eu3 O4 85.2(3) . .
O10 Eu3 O18 147.1(3) . .
O7 Eu3 O18 76.5(3) 1_665 .
O2 Eu3 O18 71.8(4) 1_655 .
O14 Eu3 O18 123.6(3) 1_545 .
O26 Eu3 O18 137.3(4) . .
O17 Eu3 O18 51.3(3) . .
O4 Eu3 O18 71.3(3) . .
O10 Eu3 C45 152.3(4) . .
O7 Eu3 C45 101.8(4) 1_665 .
O2 Eu3 C45 70.0(4) 1_655 .
O14 Eu3 C45 98.6(4) 1_545 .
O26 Eu3 C45 143.3(4) . .
O17 Eu3 C45 26.1(4) . .
O4 Eu3 C45 80.2(4) . .
O18 Eu3 C45 25.6(4) . .
O10 Eu3 O3 67.6(3) . .
O7 Eu3 O3 119.5(3) 1_665 .
O2 Eu3 O3 148.2(3) 1_655 .
O14 Eu3 O3 81.2(3) 1_545 .
O26 Eu3 O3 128.0(3) . .
O17 Eu3 O3 71.0(3) . .
O4 Eu3 O3 43.7(3) . .
O18 Eu3 O3 94.2(3) . .
C45 Eu3 O3 85.1(4) . .
O10 Eu3 C20 72.3(4) . .
O7 Eu3 C20 98.1(3) 1_665 .
O2 Eu3 C20 150.7(4) 1_655 .
O14 Eu3 C20 104.1(4) 1_545 .
O26 Eu3 C20 135.9(4) . .
O17 Eu3 C20 76.6(3) . .
O4 Eu3 C20 20.8(3) . .
O18 Eu3 C20 80.9(4) . .
C45 Eu3 C20 80.8(4) . .
O3 Eu3 C20 22.9(3) . .
C31 N1 C33 120.6(13) . .
C13 N2 C11 121.0(13) . .
C1 O1 Eu1 150.8(9) . .
C1 O2 Eu3 150.7(10) . 1_455
C20 O3 Eu2 144.5(10) . .
C20 O3 Eu3 78.8(8) . .
Eu2 O3 Eu3 116.2(4) . .
C20 O4 Eu3 112.4(9) . .
C22 O5 Eu1 91.1(8) . 1_445
C22 O6 Eu1 95.4(8) . 1_445
C21 O7 Eu3 145.4(9) . 1_445
C21 O8 Eu1 175.1(11) . 1_545
C23 O9 Eu2 133.8(9) . .
C23 O10 Eu3 143.5(10) . .
C42 O12 Eu1 137.2(10) . .
C44 O13 Eu2 156.4(11) . 1_565
C44 O14 Eu3 138.7(9) . 1_565
C43 O15 Eu2 90.1(7) . 1_665
C43 O16 Eu2 94.6(8) . 1_665
C45 O17 Eu3 96.9(9) . .
C45 O18 Eu3 92.0(10) . .
C52 O19 Eu1 92.7(9) . 2_666
C52 O20 Eu1 92.7(9) . 2_666
O1 C1 O2 123.5(11) . .
O1 C1 C2 118.7(11) . .
O2 C1 C2 117.7(11) . .
C7 C2 C3 117.3(11) . .
C7 C2 C1 119.9(11) . .
C3 C2 C1 122.6(11) . .
C4 C3 C2 122.0(12) . .
C3 C4 C5 118.3(12) . .
C3 C4 C20 121.6(12) . .
C5 C4 C20 120.1(11) . .
C6 C5 C4 120.9(11) . .
C5 C6 C7 118.0(12) . .
C5 C6 C8 119.8(11) . .
C7 C6 C8 121.9(12) . .
C2 C7 C6 123.4(12) . .
C13 C8 C9 117.2(13) . .
C13 C8 C6 122.4(12) . .
C9 C8 C6 120.4(13) . .
C10 C9 C8 119.9(15) . .
C11 C10 C9 123.8(14) . .
C10 C11 N2 116.6(13) . .
C10 C11 C14 122.0(12) . .
N2 C11 C14 121.3(13) . .
N2 C13 C8 121.5(13) . .
C15 C14 C19 117.7(12) . .
C15 C14 C11 120.5(12) . .
C19 C14 C11 121.7(11) . .
C14 C15 C16 122.1(13) . .
C17 C16 C15 119.7(13) . .
C17 C16 C21 119.9(12) . .
C15 C16 C21 120.3(12) . .
C16 C17 C18 119.8(13) . .
C19 C18 C17 120.6(12) . .
C19 C18 C22 121.0(11) . .
C17 C18 C22 118.4(12) . .
C18 C19 C14 120.1(11) . .
O4 C20 O3 124.9(13) . .
O4 C20 C4 119.1(12) . .
O3 C20 C4 116.0(12) . .
O4 C20 Eu3 46.8(7) . .
O3 C20 Eu3 78.3(8) . .
C4 C20 Eu3 164.8(10) . .
O8 C21 O7 126.7(13) . .
O8 C21 C16 119.2(12) . .
O7 C21 C16 114.0(12) . .
O6 C22 O5 122.2(13) . .
O6 C22 C18 119.5(12) . .
O5 C22 C18 118.3(12) . .
O6 C22 Eu1 59.6(7) . 1_445
O5 C22 Eu1 62.6(7) . 1_445
C18 C22 Eu1 177.7(10) . 1_445
O9 C23 O10 124.9(13) . .
O9 C23 C24 117.8(13) . .
O10 C23 C24 117.0(13) . .
C29 C24 C25 120.0(12) . .
C29 C24 C23 117.3(12) . .
C25 C24 C23 122.5(13) . .
C24 C25 C26 120.0(13) . .
C27 C26 C25 119.7(13) . .
C27 C26 C30 117.4(12) . .
C25 C26 C30 122.7(13) . .
C26 C27 C28 121.2(12) . .
C29 C28 C27 118.0(13) . .
C29 C28 C42 121.1(13) . .
C27 C28 C42 120.7(12) . .
C24 C29 C28 120.8(13) . .
C35 C30 C31 117.9(13) . .
C35 C30 C26 119.0(13) . .
C31 C30 C26 123.0(12) . .
N1 C31 C30 119.6(13) . .
C34 C33 N1 116.9(13) . .
C34 C33 C36 124.2(13) . .
N1 C33 C36 118.8(12) . .
C33 C34 C35 125.2(15) . .
C34 C35 C30 118.6(14) . .
C37 C36 C41 119.3(13) . .
C37 C36 C33 123.9(13) . .
C41 C36 C33 116.8(13) . .
C36 C37 C38 122.5(13) . .
C37 C38 C39 120.1(12) . .
C37 C38 C43 121.0(12) . .
C39 C38 C43 118.8(12) . .
C38 C39 C40 119.4(12) . .
C41 C40 C39 117.5(12) . .
C41 C40 C44 121.1(12) . .
C39 C40 C44 121.4(12) . .
C36 C41 C40 121.0(13) . .
O12 C42 O11 126.5(13) . .
O12 C42 C28 116.8(13) . .
O11 C42 C28 116.6(12) . .
O15 C43 O16 122.6(12) . .
O15 C43 C38 121.4(11) . .
O16 C43 C38 116.0(12) . .
O15 C43 Eu2 63.7(7) . 1_665
O16 C43 Eu2 59.0(7) . 1_665
C38 C43 Eu2 174.2(10) . 1_665
O14 C44 O13 125.6(13) . .
O14 C44 C40 118.3(12) . .
O13 C44 C40 116.2(13) . .
O18 C45 O17 118.0(15) . .
O18 C45 C46 122.1(16) . .
O17 C45 C46 119.9(14) . .
O18 C45 Eu3 62.4(9) . .
O17 C45 Eu3 57.0(8) . .
C46 C45 Eu3 169.0(12) . .
C51 C46 C47 118.1(15) . .
C51 C46 C45 122.0(14) . .
C47 C46 C45 119.8(15) . .
C48 C47 C46 118.8(16) . .
C49 C48 C47 122.9(15) . .
C49 C48 C53 120.0(15) . .
C47 C48 C53 116.9(15) . .
C48 C49 C50 120.2(16) . .
C51 C50 C49 116.7(15) . .
C51 C50 C52 123.8(13) . .
C49 C50 C52 119.4(14) . .
C46 C51 C50 123.1(14) . .
O19 C52 O20 120.5(15) . .
O19 C52 C50 118.6(14) . .
O20 C52 C50 120.8(13) . .
O19 C52 Eu1 60.7(8) . 2_666
O20 C52 Eu1 60.7(8) . 2_666
C50 C52 Eu1 170.5(11) . 2_666
C55 C53 C54 111.1(19) . .
C55 C53 C54' 84(2) . .
C54 C53 C54' 64(2) . .
C55 C53 C55' 52(2) . .
C54 C53 C55' 85(2) . .
C54' C53 C55' 113(2) . .
C55 C53 C48 126(2) . .
C54 C53 C48 122.6(18) . .
C54' C53 C48 121.7(19) . .
C55' C53 C48 124.9(19) . .
C55 C54 C53 121(3) 2_756 .
N3 C55 C54 0(3) 2_756 2_756
N3 C55 C53 127(3) 2_756 .
C54 C55 C53 127(3) 2_756 .
C55' C54' C53 120(3) 2_756 .
N3' C55' C54' 0(3) 2_756 2_756
N3' C55' C53 125(3) 2_756 .
C54' C55' C53 125(3) 2_756 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Eu1 O12 2.297(11) .
Eu1 O8 2.324(10) 1_565
Eu1 O1 2.342(9) .
Eu1 O23 2.448(11) .
Eu1 O20 2.453(9) 2_666
Eu1 O19 2.453(11) 2_666
Eu1 O6 2.456(9) 1_665
Eu1 O5 2.516(10) 1_665
Eu1 C52 2.811(16) 2_666
Eu1 C22 2.834(14) 1_665
Eu2 O13 2.251(11) 1_545
Eu2 O9 2.338(9) .
Eu2 O3 2.351(11) .
Eu2 O24 2.385(10) .
Eu2 O16 2.428(10) 1_445
Eu2 O25 2.435(11) .
Eu2 O27 2.472(13) .
Eu2 O15 2.533(8) 1_445
Eu2 C43 2.824(13) 1_445
Eu3 O10 2.317(10) .
Eu3 O7 2.325(9) 1_665
Eu3 O2 2.374(9) 1_655
Eu3 O14 2.403(9) 1_545
Eu3 O26 2.430(9) .
Eu3 O17 2.450(10) .
Eu3 O4 2.490(10) .
Eu3 O18 2.571(11) .
Eu3 C45 2.899(17) .
Eu3 O3 3.154(10) .
Eu3 C20 3.159(14) .
N1 C31 1.332(17) .
N1 C33 1.406(17) .
N2 C13 1.337(17) .
N2 C11 1.385(17) .
O1 C1 1.244(15) .
O2 C1 1.244(15) .
O2 Eu3 2.374(9) 1_455
O3 C20 1.253(16) .
O4 C20 1.214(16) .
O5 C22 1.255(16) .
O5 Eu1 2.516(10) 1_445
O6 C22 1.200(15) .
O6 Eu1 2.456(9) 1_445
O7 C21 1.271(16) .
O7 Eu3 2.325(9) 1_445
O8 C21 1.215(16) .
O8 Eu1 2.324(10) 1_545
O9 C23 1.262(16) .
O10 C23 1.271(17) .
O11 C42 1.267(16) .
O12 C42 1.258(16) .
O13 C44 1.253(16) .
O13 Eu2 2.251(10) 1_565
O14 C44 1.209(16) .
O14 Eu3 2.403(9) 1_565
O15 C43 1.243(15) .
O15 Eu2 2.533(8) 1_665
O16 C43 1.261(15) .
O16 Eu2 2.428(10) 1_665
O17 C45 1.283(19) .
O18 C45 1.255(17) .
O19 C52 1.262(16) .
O19 Eu1 2.453(11) 2_666
O20 C52 1.263(17) .
O20 Eu1 2.453(9) 2_666
C1 C2 1.491(15) .
C2 C7 1.370(17) .
C2 C3 1.397(17) .
C3 C4 1.371(17) .
C4 C5 1.421(17) .
C4 C20 1.555(18) .
C5 C6 1.373(18) .
C6 C7 1.385(17) .
C6 C8 1.516(17) .
C8 C13 1.358(19) .
C8 C9 1.375(18) .
C9 C10 1.342(19) .
C10 C11 1.32(2) .
C11 C14 1.509(17) .
C14 C15 1.377(16) .
C14 C19 1.418(18) .
C15 C16 1.381(18) .
C16 C17 1.372(18) .
C16 C21 1.531(18) .
C17 C18 1.391(18) .
C18 C19 1.372(18) .
C18 C22 1.542(18) .
C22 Eu1 2.834(14) 1_445
C23 C24 1.481(18) .
C24 C29 1.387(18) .
C24 C25 1.387(18) .
C25 C26 1.389(18) .
C26 C27 1.380(19) .
C26 C30 1.492(18) .
C27 C28 1.404(18) .
C28 C29 1.395(18) .
C28 C42 1.495(18) .
C30 C35 1.360(19) .
C30 C31 1.43(2) .
C33 C34 1.32(2) .
C33 C36 1.515(18) .
C34 C35 1.343(19) .
C36 C37 1.312(19) .
C36 C41 1.406(19) .
C37 C38 1.378(18) .
C38 C39 1.391(17) .
C38 C43 1.520(18) .
C39 C40 1.410(18) .
C40 C41 1.408(18) .
C40 C44 1.508(16) .
C43 Eu2 2.824(13) 1_665
C45 C46 1.47(2) .
C46 C51 1.37(2) .
C46 C47 1.40(2) .
C47 C48 1.37(2) .
C48 C49 1.32(2) .
C48 C53 1.486(19) .
C49 C50 1.426(19) .
C50 C51 1.38(2) .
C50 C52 1.49(2) .
C52 Eu1 2.811(16) 2_666
C53 C55 1.35(3) .
C53 C54 1.40(3) .
C53 C54' 1.43(4) .
C53 C55' 1.47(4) .
C54 C55 1.27(3) 2_756
C55 N3 1.27(3) 2_756
C55 C54 1.27(3) 2_756
C54' C55' 1.24(4) 2_756
C55' N3' 1.24(4) 2_756
C55' C54' 1.24(4) 2_756
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 0.238 0.443 0.500 709 242 ' '
