#------------------------------------------------------------------------------
#$Date: 2020-09-04 03:28:08 +0300 (Fri, 04 Sep 2020) $
#$Revision: 255858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/79/4517961.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_4517961
loop_
_publ_author_name
'Dong, Jie'
'Hou, Sheng-Li'
'Zhao, Bin'
_publ_section_title
;
 Bimetallic Lanthanide-Organic Framework Membranes as a Self-Calibrating
 Luminescent Sensor for Rapidly Detecting Antibiotics in Water.
;
_journal_issue                   34
_journal_name_full               'ACS applied materials & interfaces'
_journal_page_first              38124
_journal_page_last               38131
_journal_paper_doi               10.1021/acsami.0c09940
_journal_volume                  12
_journal_year                    2020
_chemical_formula_moiety         'C84 H64 Eu5 N2 O46, 1.5(O)'
_chemical_formula_sum            'C84 H64 Eu5 N2 O47.5'
_chemical_formula_weight         2621.17
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2019-03-28
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                98.138(4)
_cell_angle_beta                 108.822(5)
_cell_angle_gamma                105.573(7)
_cell_formula_units_Z            1
_cell_length_a                   12.2976(10)
_cell_length_b                   15.1864(10)
_cell_length_c                   17.2929(7)
_cell_measurement_reflns_used    5625
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      27.7460
_cell_measurement_theta_min      3.1250
_cell_volume                     2850.9(4)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2116
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -22.00  29.00   1.00   20.91    --   18.94 -57.00  60.00   51
  2  ω     24.00  61.00   1.00   20.91    --   18.94 -99.00  30.00   37
  3  ω    -48.00  49.00   1.00   20.91    --  -19.25  30.00  64.81   97
  4  ω     -8.00  87.00   1.00   20.91    --   18.94  72.00 168.00   95
  5  ω     -4.00  80.00   1.00   20.91    --   18.94  77.00 -90.00   84
  6  ω    -59.00  -6.00   1.00   20.91    --  -19.25  19.00  30.00   53
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0393992000
_diffrn_orient_matrix_UB_12      0.0230558000
_diffrn_orient_matrix_UB_13      0.0086906000
_diffrn_orient_matrix_UB_21      -0.0497216000
_diffrn_orient_matrix_UB_22      -0.0323881000
_diffrn_orient_matrix_UB_23      -0.0354677000
_diffrn_orient_matrix_UB_31      -0.0126067000
_diffrn_orient_matrix_UB_32      -0.0304535000
_diffrn_orient_matrix_UB_33      0.0258811000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0828
_diffrn_reflns_av_unetI/netI     0.1352
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20571
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.85
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.792
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60095
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1277
_refine_diff_density_max         2.572
_refine_diff_density_min         -1.842
_refine_diff_density_rms         0.266
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         10024
_refine_ls_number_restraints     278
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1102
_refine_ls_R_factor_gt           0.0777
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1097P)²+20.4482P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2090
_refine_ls_wR_factor_ref         0.2426
_reflns_number_gt                6764
_reflns_number_total             10024
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            am0c09940_si_002.cif
_cod_data_source_block           p170319e27
_cod_depositor_comments          'Adding full bibliography for 4517961.cif.'
_cod_original_cell_volume        2850.9(3)
_cod_original_formula_sum        'C84 H64 Eu5 N2 O47.50'
_cod_database_code               4517961
_chemical_oxdiff_formula         'C O Eu'
_chemical_oxdiff_usercomment     678-15
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(O3AA) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
Uanis(C33) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
Uanis(O2AA) \\sim Ueq: with sigma of 0.0005 and sigma for terminal atoms of
0.0005
Uanis(C1) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.05
Uanis(O2) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
4. Others
 Fixed Sof: O3AA(0.75)
5.a Secondary CH2 refined with riding coordinates:
 C8AA(H8AA,H8AB), C25(H25A,H25B), C27(H27A,H27B), C43(H43A,H43B), C68(H68A,
 H68B), C79(H79A,H79B)
5.b Aromatic/amide H refined with riding coordinates:
 C48(H48), C5AA(H5AA), C9AA(H9AA), C29(H29), C36(H36), C6AA(H6AA), C62(H62),
 C69(H69), C74(H74), C81(H81), C3AA(H3AA)
5.c Idealised Me refined as rotating group:
 C106(H10A,H10B,H10C), C108(H10D,H10E,H10F), C0AA(H0AA,H0AB,H0AC)
;
_olex2_date_sample_data_collection 2017-03-19
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.903
_oxdiff_exptl_absorpt_empirical_full_min 0.596
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Eu2 Eu 0.84957(5) 0.02286(4) 0.40431(3) 0.0169(2) Uani 1 d . . 1 . U .
Eu3 Eu 0.0000 0.5000 0.0000 0.0312(3) Uani 1 d . . 2 S TU P
Eu5 Eu 0.18233(7) 0.29580(5) 0.08207(4) 0.0352(2) Uani 1 d . . 1 . U .
O7 O 0.9573(8) 0.0950(6) 0.5466(5) 0.0277(19) Uani 1 d . . 1 . U .
O10 O -0.8892(11) 0.4816(7) -0.3655(7) 0.050(3) Uani 1 d . . 1 . U .
O12 O -0.6667(8) 0.0734(6) -0.2889(5) 0.032(2) Uani 1 d . . 1 . U .
O14 O 0.8388(9) 0.1073(6) 0.2879(5) 0.033(2) Uani 1 d . . 1 . U .
O16 O 0.2032(8) 0.1021(5) 0.5314(5) 0.0247(19) Uani 1 d . . 1 . U .
O17 O 0.3181(10) 0.3493(8) 0.2308(6) 0.053(3) Uani 1 d . . 1 . U .
O25 O 0.0500(8) 0.0899(6) 0.4114(5) 0.027(2) Uani 1 d . . 1 . U .
O27 O 0.5396(8) 0.3743(7) 0.5462(6) 0.036(2) Uani 1 d . . 1 . U .
O30 O 0.8194(9) 0.3625(7) 0.6277(6) 0.036(2) Uani 1 d . . 1 . U .
O0AA O -0.6544(9) 0.3967(6) -0.3423(6) 0.038(2) Uani 1 d . . 1 . U .
O35 O 0.8750(9) 0.1924(6) 0.4130(5) 0.033(2) Uani 1 d . . 1 . U .
O38 O 1.1035(8) 0.0984(6) 0.6664(5) 0.0267(19) Uani 1 d . . 1 . U .
O41 O 0.0224(12) 0.3665(7) -0.0613(6) 0.053(2) Uani 1 d . . 1 . U .
O46 O 0.6842(9) 0.0457(7) 0.4400(7) 0.044(2) Uani 1 d . . 1 . U .
C48 C 0.4074(12) 0.3283(9) 0.3975(7) 0.028(3) Uani 1 d . . 1 . U .
H48 H 0.4620 0.3724 0.3836 0.034 Uiso 1 calc . . 1 R . .
O49 O 0.1326(12) 0.2798(8) -0.0659(6) 0.059(3) Uani 1 d . . 1 . U .
O51 O 0.1781(11) 0.2088(8) 0.1880(6) 0.061(3) Uani 1 d . . 1 . U .
C5AA C 0.2144(11) 0.2021(9) 0.3563(7) 0.025(3) Uani 1 d . . 1 . U .
H5AA H 0.1394 0.1642 0.3150 0.029 Uiso 1 calc . . 1 R . .
C6 C 0.9865(12) 0.2016(8) 0.6724(7) 0.023(3) Uani 1 d . . 1 . U .
C8AA C -0.7819(12) 0.3412(9) -0.3846(8) 0.029(3) Uani 1 d . . 1 . U .
H8AA H -0.8228 0.3415 -0.3451 0.034 Uiso 1 calc . . 1 R . .
H8AB H -0.7911 0.2764 -0.4077 0.034 Uiso 1 calc . . 1 R . .
C9AA C -0.8757(14) 0.6452(9) -0.3524(8) 0.033(3) Uani 1 d . . 1 . U .
H9AA H -0.8552 0.6483 -0.3995 0.040 Uiso 1 calc . . 1 R . .
C16 C 1.0171(11) 0.1256(8) 0.6247(7) 0.020(2) Uani 1 d . . 1 . U .
C18 C -0.3864(13) 0.3897(10) -0.1790(8) 0.032(3) Uani 1 d . . 1 . U .
C21 C 0.2634(15) 0.2753(10) 0.2466(9) 0.043(3) Uani 1 d . . 1 . U .
C25 C 0.7373(13) 0.4863(9) 0.6165(9) 0.037(3) Uani 1 d . . 1 . U .
H25A H 0.8079 0.5228 0.6073 0.044 Uiso 1 calc . . 1 R . .
H25B H 0.7112 0.5303 0.6464 0.044 Uiso 1 calc . . 1 R . .
C27 C 0.7745(13) 0.4238(9) 0.6709(8) 0.034(3) Uani 1 d . . 1 . U .
H27A H 0.8378 0.4613 0.7247 0.041 Uiso 1 calc . . 1 R . .
H27B H 0.7054 0.3868 0.6812 0.041 Uiso 1 calc . . 1 R . .
C29 C -0.6141(13) 0.2666(10) -0.2864(8) 0.036(3) Uani 1 d . . 1 . U .
H29 H -0.6908 0.2243 -0.3215 0.043 Uiso 1 calc . . 1 R . .
C33 C -0.8927(13) 0.5639(9) -0.3255(8) 0.030(3) Uani 1 d . . 1 . U .
C36 C 0.9124(12) 0.2471(9) 0.6290(7) 0.027(3) Uani 1 d . . 1 . U .
H36 H 0.8809 0.2322 0.5703 0.032 Uiso 1 calc . . 1 R . .
C37 C 0.8662(12) 0.1852(9) 0.3369(8) 0.027(3) Uani 1 d . . 1 . U .
O39 O 0.0379(13) 0.5594(8) -0.1078(7) 0.064(3) Uani 1 d . . 1 . U .
C41 C 0.4346(11) 0.3207(9) 0.4783(8) 0.026(3) Uani 1 d . . 1 . U .
C43 C 0.6359(11) 0.4351(9) 0.5317(8) 0.025(3) Uani 1 d . . 1 . U .
H43A H 0.6083 0.4800 0.5030 0.030 Uiso 1 calc . . 1 R . .
H43B H 0.6648 0.3990 0.4968 0.030 Uiso 1 calc . . 1 R . .
C46 C 0.8862(11) 0.3153(9) 0.6747(7) 0.024(3) Uani 1 d . . 1 . U .
C6AA C 1.0357(11) 0.2240(8) 0.7584(7) 0.022(3) Uani 1 d . . 1 . U .
H6AA H 1.0904 0.1964 0.7868 0.027 Uiso 1 calc . . 1 R . .
C50 C 0.0026(13) 0.2886(9) -0.1972(7) 0.029(3) Uani 1 d . . 1 . U .
C52 C 0.1606(11) 0.1227(8) 0.4620(7) 0.020(3) Uani 1 d . . 1 . U .
C57 C 0.0555(16) 0.3116(11) -0.1011(8) 0.044(3) Uani 1 d . . 1 . U .
C60 C 0.2965(12) 0.2687(10) 0.3356(8) 0.027(3) Uani 1 d . . 1 . U .
C62 C -0.9192(11) 0.7204(8) -0.2386(8) 0.024(3) Uani 1 d . . 1 . U .
H62 H -0.9278 0.7729 -0.2095 0.029 Uiso 1 calc . . 1 R . .
N63 N 0.6365(13) 0.0971(10) 0.5522(9) 0.055(3) Uani 1 d . . 1 . U .
C66 C 0.8895(11) 0.2760(8) 0.3082(7) 0.022(3) Uani 1 d . . 1 . U .
C68 C -0.8380(14) 0.3843(9) -0.4555(8) 0.035(3) Uani 1 d . . 1 . U .
H68A H -0.7965 0.3829 -0.4945 0.042 Uiso 1 calc . . 1 R . .
H68B H -0.9229 0.3456 -0.4862 0.042 Uiso 1 calc . . 1 R . .
C69 C -0.4647(14) 0.4193(11) -0.2333(8) 0.043(4) Uani 1 d . . 1 . U .
H69 H -0.4399 0.4821 -0.2353 0.052 Uiso 1 calc . . 1 R . .
C71 C -0.9361(14) 0.6376(10) -0.2122(9) 0.035(3) Uani 1 d . . 1 . U .
C74 C 0.3584(10) 0.2495(9) 0.4988(7) 0.021(2) Uani 1 d . . 1 . U .
H74 H 0.3837 0.2402 0.5529 0.025 Uiso 1 calc . . 1 R . .
C75 C -0.5860(13) 0.3588(10) -0.2891(8) 0.036(3) Uani 1 d . . 1 . U .
C79 C -0.8314(15) 0.4855(9) -0.4253(9) 0.036(3) Uani 1 d . . 1 . U .
H79A H -0.7473 0.5272 -0.3989 0.043 Uiso 1 calc . . 1 R . .
H79B H -0.8741 0.5077 -0.4720 0.043 Uiso 1 calc . . 1 R . .
C81 C -0.9209(12) 0.5618(9) -0.2555(8) 0.027(3) Uani 1 d . . 1 . U .
H81 H -0.9302 0.5070 -0.2365 0.032 Uiso 1 calc . . 1 R . .
C84 C 0.2451(12) 0.1924(9) 0.4387(7) 0.027(3) Uani 1 d . . 1 . U .
C85 C -0.9749(15) 0.6265(11) -0.1393(9) 0.041(4) Uani 1 d . . 1 . U .
C88 C -0.4202(13) 0.2931(11) -0.1802(8) 0.038(3) Uani 1 d . . 1 . U .
C94 C 0.6471(15) 0.1028(11) 0.4773(11) 0.048(4) Uani 1 d . . 1 . U .
C96 C -0.5336(13) 0.2342(10) -0.2341(9) 0.040(3) Uani 1 d . . 1 . U .
C106 C 0.5931(17) 0.1551(14) 0.5981(12) 0.064(5) Uani 1 d . . 1 . U .
H10A H 0.5990 0.2124 0.5797 0.095 Uiso 1 calc . . 1 GR . .
H10B H 0.6415 0.1700 0.6572 0.095 Uiso 1 calc . . 1 GR . .
H10C H 0.5096 0.1222 0.5882 0.095 Uiso 1 calc . . 1 GR . .
C108 C 0.6131(16) 0.1789(11) 0.4388(12) 0.057(5) Uani 1 d . . 1 . U .
H10D H 0.6690 0.2395 0.4739 0.086 Uiso 1 calc . . 1 GR . .
H10E H 0.5318 0.1745 0.4342 0.086 Uiso 1 calc . . 1 GR . .
H10F H 0.6167 0.1713 0.3837 0.086 Uiso 1 calc . . 1 GR . .
C0AA C 0.6760(16) 0.0236(12) 0.5910(12) 0.059(5) Uani 1 d . . 1 . U .
H0AA H 0.6652 -0.0284 0.5474 0.088 Uiso 1 calc . . 1 GR . .
H0AB H 0.6277 0.0018 0.6229 0.088 Uiso 1 calc . . 1 GR . .
H0AC H 0.7604 0.0502 0.6278 0.088 Uiso 1 calc . . 1 GR . .
C3AA C 0.9246(12) 0.3321(9) 0.7610(8) 0.028(3) Uani 1 d . . 1 . U .
H3AA H 0.8984 0.3722 0.7908 0.034 Uiso 1 calc . . 1 R . .
O5 O 0.0174(11) 0.3140(8) 0.1134(6) 0.052(2) Uani 1 d . . 1 . U .
O3AA O -0.619(3) -0.054(2) -0.1566(18) 0.147(10) Uani 0.75 d . . 1 . U .
O4AA O 0.0278(13) 0.1508(9) 0.0036(7) 0.075(3) Uani 1 d . . 1 . U .
C1 C -0.2659(16) 0.4556(12) -0.1181(8) 0.050(3) Uani 1 d . . 1 . U .
O1AA O -0.4956(14) 0.1077(10) -0.1804(10) 0.115(7) Uani 1 d . . 1 . U .
O1 O -0.2287(13) 0.5380(10) -0.1139(9) 0.094(4) Uani 1 d . . 1 . U .
O2 O -0.2038(13) 0.4212(10) -0.0746(9) 0.079(3) Uani 1 d . . 1 . U .
C1AA C -0.5735(14) 0.1300(11) -0.2392(9) 0.043(4) Uani 1 d . . 1 . U .
O2AA O 0.3097(15) 0.2141(11) 0.0718(10) 0.094(3) Uani 1 d . . 1 . U .
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'
Eu Eu -0.1578 3.6682 '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'
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
O7 Eu2 Eu2 47.9(2) . 2_756 ?
O7 Eu2 O12 151.5(3) . 2 ?
O7 Eu2 O14 124.5(3) . . ?
O7 Eu2 O16 77.5(3) . 2_656 ?
O7 Eu2 O25 77.1(3) . 1_655 ?
O7 Eu2 O35 76.3(3) . . ?
O7 Eu2 O38 121.7(3) . 2_756 ?
O7 Eu2 O46 81.6(4) . . ?
O7 Eu2 C16 101.2(3) . 2_756 ?
O7 Eu2 C37 100.2(3) . . ?
O12 Eu2 Eu2 136.6(2) 2 2_756 ?
O12 Eu2 O14 74.9(3) 2 . ?
O12 Eu2 O35 109.9(3) 2 . ?
O12 Eu2 O46 73.7(4) 2 . ?
O12 Eu2 C16 91.2(3) 2 2_756 ?
O12 Eu2 C37 93.6(3) 2 . ?
O14 Eu2 Eu2 133.3(2) . 2_756 ?
O14 Eu2 C16 106.2(3) . 2_756 ?
O14 Eu2 C37 25.8(3) . . ?
O16 Eu2 Eu2 63.1(2) 2_656 2_756 ?
O16 Eu2 O12 83.0(3) 2_656 2 ?
O16 Eu2 O14 157.6(3) 2_656 . ?
O16 Eu2 O35 143.6(3) 2_656 . ?
O16 Eu2 O46 76.4(3) 2_656 . ?
O16 Eu2 C16 69.8(3) 2_656 2_756 ?
O16 Eu2 C37 165.7(3) 2_656 . ?
O25 Eu2 Eu2 60.90(19) 1_655 2_756 ?
O25 Eu2 O12 131.2(3) 1_655 2 ?
O25 Eu2 O14 72.4(3) 1_655 . ?
O25 Eu2 O16 121.7(3) 1_655 2_656 ?
O25 Eu2 O35 76.0(3) 1_655 . ?
O25 Eu2 O38 73.1(3) 1_655 2_756 ?
O25 Eu2 O46 147.4(3) 1_655 . ?
O25 Eu2 C16 65.1(3) 1_655 2_756 ?
O25 Eu2 C37 70.7(3) 1_655 . ?
O35 Eu2 Eu2 113.4(2) . 2_756 ?
O35 Eu2 O14 52.0(3) . . ?
O35 Eu2 C16 140.3(3) . 2_756 ?
O35 Eu2 C37 26.4(3) . . ?
O38 Eu2 Eu2 73.8(2) 2_756 2_756 ?
O38 Eu2 O12 72.9(3) 2_756 2 ?
O38 Eu2 O14 92.1(3) 2_756 . ?
O38 Eu2 O16 77.4(3) 2_756 2_656 ?
O38 Eu2 O35 138.5(3) 2_756 . ?
O38 Eu2 O46 139.5(3) 2_756 . ?
O38 Eu2 C16 20.5(3) 2_756 2_756 ?
O38 Eu2 C37 115.0(3) 2_756 . ?
O46 Eu2 Eu2 119.0(3) . 2_756 ?
O46 Eu2 O14 100.7(3) . . ?
O46 Eu2 O35 75.1(3) . . ?
O46 Eu2 C16 144.4(3) . 2_756 ?
O46 Eu2 C37 89.3(4) . . ?
C16 Eu2 Eu2 53.3(2) 2_756 2_756 ?
C37 Eu2 Eu2 125.7(3) . 2_756 ?
C37 Eu2 C16 124.3(3) . 2_756 ?
Eu5 Eu3 Eu5 180.0 2_565 . ?
O41 Eu3 Eu5 137.5(3) . 2_565 ?
O41 Eu3 Eu5 42.5(3) 2_565 2_565 ?
O41 Eu3 Eu5 137.5(3) 2_565 . ?
O41 Eu3 Eu5 42.5(3) . . ?
O41 Eu3 O41 180.0(4) . 2_565 ?
O41 Eu3 O39 94.2(4) . 2_565 ?
O41 Eu3 O39 85.8(4) . . ?
O41 Eu3 O39 94.2(4) 2_565 . ?
O41 Eu3 O39 85.8(4) 2_565 2_565 ?
O41 Eu3 C1 84.1(5) 2_565 . ?
O41 Eu3 C1 95.9(5) 2_565 2_565 ?
O41 Eu3 C1 84.1(5) . 2_565 ?
O41 Eu3 C1 95.9(5) . . ?
O41 Eu3 O1 67.7(4) 2_565 . ?
O41 Eu3 O1 112.3(4) . . ?
O41 Eu3 O1 67.7(4) . 2_565 ?
O41 Eu3 O1 112.3(4) 2_565 2_565 ?
O41 Eu3 O2 95.9(5) 2_565 . ?
O41 Eu3 O2 95.9(5) . 2_565 ?
O41 Eu3 O2 84.1(5) . . ?
O41 Eu3 O2 84.1(5) 2_565 2_565 ?
O39 Eu3 Eu5 64.3(3) 2_565 . ?
O39 Eu3 Eu5 115.7(3) . . ?
O39 Eu3 Eu5 115.7(3) 2_565 2_565 ?
O39 Eu3 Eu5 64.3(3) . 2_565 ?
O39 Eu3 O39 180.000(1) . 2_565 ?
O39 Eu3 C1 82.1(5) 2_565 2_565 ?
O39 Eu3 C1 97.9(5) . 2_565 ?
O39 Eu3 C1 97.9(5) 2_565 . ?
O39 Eu3 C1 82.1(5) . . ?
O39 Eu3 O1 69.7(5) 2_565 2_565 ?
O39 Eu3 O1 110.3(5) 2_565 . ?
O39 Eu3 O1 69.7(5) . . ?
O39 Eu3 O1 110.3(5) . 2_565 ?
C1 Eu3 Eu5 52.7(3) . 2_565 ?
C1 Eu3 Eu5 52.7(3) 2_565 . ?
C1 Eu3 Eu5 127.3(3) . . ?
C1 Eu3 Eu5 127.3(3) 2_565 2_565 ?
C1 Eu3 C1 180.0(7) . 2_565 ?
C1 Eu3 O1 157.8(4) . 2_565 ?
C1 Eu3 O1 22.2(4) 2_565 2_565 ?
C1 Eu3 O1 157.8(4) 2_565 . ?
C1 Eu3 O1 22.2(4) . . ?
O1 Eu3 Eu5 30.9(3) 2_565 . ?
O1 Eu3 Eu5 149.1(3) 2_565 2_565 ?
O1 Eu3 Eu5 149.1(3) . . ?
O1 Eu3 Eu5 30.9(3) . 2_565 ?
O1 Eu3 O1 180.0(5) . 2_565 ?
O2 Eu3 Eu5 109.3(4) . . ?
O2 Eu3 Eu5 109.3(4) 2_565 2_565 ?
O2 Eu3 Eu5 70.7(4) . 2_565 ?
O2 Eu3 Eu5 70.7(4) 2_565 . ?
O2 Eu3 O39 84.0(5) . 2_565 ?
O2 Eu3 O39 96.0(5) . . ?
O2 Eu3 O39 96.0(5) 2_565 2_565 ?
O2 Eu3 O39 84.0(5) 2_565 . ?
O2 Eu3 C1 161.0(4) . 2_565 ?
O2 Eu3 C1 19.0(4) . . ?
O2 Eu3 C1 19.0(4) 2_565 2_565 ?
O2 Eu3 C1 161.0(4) 2_565 . ?
O2 Eu3 O1 41.0(4) 2_565 2_565 ?
O2 Eu3 O1 139.0(4) 2_565 . ?
O2 Eu3 O1 139.0(4) . 2_565 ?
O2 Eu3 O1 41.0(4) . . ?
O2 Eu3 O2 180.000(1) . 2_565 ?
O17 Eu5 Eu3 112.4(3) . . ?
O17 Eu5 O41 141.0(3) . . ?
O17 Eu5 C21 26.9(4) . . ?
O17 Eu5 C57 157.4(4) . . ?
O41 Eu5 Eu3 29.27(18) . . ?
O49 Eu5 Eu3 70.4(3) . . ?
O49 Eu5 O17 154.8(4) . . ?
O49 Eu5 O41 42.8(4) . . ?
O49 Eu5 O51 143.8(4) . . ?
O49 Eu5 C21 164.8(5) . . ?
O49 Eu5 C57 20.3(4) . . ?
O51 Eu5 Eu3 131.7(3) . . ?
O51 Eu5 O17 53.8(3) . . ?
O51 Eu5 O41 144.3(4) . . ?
O51 Eu5 C21 27.0(4) . . ?
O51 Eu5 C57 147.9(4) . . ?
C21 Eu5 Eu3 124.9(4) . . ?
C21 Eu5 O41 151.9(4) . . ?
C21 Eu5 C57 172.0(5) . . ?
C57 Eu5 Eu3 51.4(3) . . ?
C57 Eu5 O41 22.8(4) . . ?
O5 Eu5 Eu3 56.0(3) . . ?
O5 Eu5 O17 92.3(4) . . ?
O5 Eu5 O41 70.8(3) . . ?
O5 Eu5 O49 108.2(4) . . ?
O5 Eu5 O51 77.1(4) . . ?
O5 Eu5 C21 83.0(4) . . ?
O5 Eu5 C57 89.5(4) . . ?
O5 Eu5 O4AA 78.3(5) . . ?
O5 Eu5 O1 77.3(5) . 2_565 ?
O4AA Eu5 Eu3 101.5(4) . . ?
O4AA Eu5 O17 131.1(4) . . ?
O4AA Eu5 O41 80.9(4) . . ?
O4AA Eu5 O49 69.2(4) . . ?
O4AA Eu5 O51 77.4(4) . . ?
O4AA Eu5 C21 104.4(4) . . ?
O4AA Eu5 C57 71.2(4) . . ?
O4AA Eu5 O1 144.0(5) . 2_565 ?
O1 Eu5 Eu3 42.5(3) 2_565 . ?
O1 Eu5 O17 75.9(4) 2_565 . ?
O1 Eu5 O41 66.3(4) 2_565 . ?
O1 Eu5 O49 94.1(4) 2_565 . ?
O1 Eu5 O51 121.6(5) 2_565 . ?
O1 Eu5 C21 98.4(4) 2_565 . ?
O1 Eu5 C57 82.5(4) 2_565 . ?
O2AA Eu5 Eu3 150.1(4) . . ?
O2AA Eu5 O17 83.5(5) . . ?
O2AA Eu5 O41 127.3(4) . . ?
O2AA Eu5 O49 84.7(5) . . ?
O2AA Eu5 O51 78.1(5) . . ?
O2AA Eu5 C21 80.8(5) . . ?
O2AA Eu5 C57 105.0(5) . . ?
O2AA Eu5 O5 152.1(5) . . ?
O2AA Eu5 O4AA 83.9(6) . . ?
O2AA Eu5 O1 127.6(6) . 2_565 ?
C16 O7 Eu2 173.7(9) . . ?
C33 O10 C79 117.7(10) . . ?
C1AA O12 Eu2 170.1(10) . 2 ?
C37 O14 Eu2 92.4(7) . . ?
C52 O16 Eu2 138.0(7) . 2_656 ?
C21 O17 Eu5 92.0(8) . . ?
C52 O25 Eu2 142.9(7) . 1_455 ?
C41 O27 C43 119.0(10) . . ?
C46 O30 C27 117.3(9) . . ?
C75 O0AA C8AA 115.9(10) . . ?
C37 O35 Eu2 93.5(7) . . ?
C16 O38 Eu2 119.2(7) . 2_756 ?
Eu3 O41 Eu5 108.2(3) . . ?
C57 O41 Eu3 162.5(10) . . ?
C57 O41 Eu5 77.5(9) . . ?
C94 O46 Eu2 146.5(10) . . ?
C41 C48 C60 119.0(11) . . ?
C57 O49 Eu5 116.5(10) . . ?
C21 O51 Eu5 93.4(8) . . ?
C84 C5AA C60 120.0(11) . . ?
C36 C6 C16 120.4(11) . . ?
C6AA C6 C16 118.1(11) . . ?
C6AA C6 C36 121.5(12) . . ?
O0AA C8AA C68 108.1(10) . . ?
C33 C9AA C66 119.4(12) . 2_565 ?
O7 C16 Eu2 84.2(7) . 2_756 ?
O7 C16 O38 124.4(11) . . ?
O7 C16 C6 117.6(11) . . ?
O38 C16 Eu2 40.3(6) . 2_756 ?
O38 C16 C6 118.0(10) . . ?
C6 C16 Eu2 158.2(8) . 2_756 ?
C69 C18 C88 118.4(13) . . ?
C69 C18 C1 121.9(14) . . ?
C88 C18 C1 119.8(13) . . ?
O17 C21 Eu5 61.1(7) . . ?
O17 C21 O51 120.6(13) . . ?
O17 C21 C60 119.2(13) . . ?
O51 C21 Eu5 59.7(7) . . ?
O51 C21 C60 120.2(12) . . ?
C60 C21 Eu5 173.8(12) . . ?
C27 C25 C43 114.5(11) . . ?
O30 C27 C25 107.9(11) . . ?
C96 C29 C75 122.1(13) . . ?
O10 C33 C9AA 125.0(12) . . ?
O10 C33 C81 115.9(11) . . ?
C81 C33 C9AA 119.0(12) . . ?
C46 C36 C6 118.6(11) . . ?
O14 C37 Eu2 61.8(6) . . ?
O14 C37 O35 121.6(11) . . ?
O14 C37 C66 121.4(11) . . ?
O35 C37 Eu2 60.2(6) . . ?
O35 C37 C66 117.0(11) . . ?
C66 C37 Eu2 173.6(9) . . ?
C85 O39 Eu3 137.0(11) 1_655 . ?
O27 C41 C74 112.9(10) . . ?
C48 C41 O27 125.8(11) . . ?
C48 C41 C74 121.0(11) . . ?
O27 C43 C25 107.7(10) . . ?
O30 C46 C36 115.4(10) . . ?
C3AA C46 O30 123.9(11) . . ?
C3AA C46 C36 120.8(12) . . ?
C6 C6AA C50 118.8(12) . 1_656 ?
C6AA C50 C57 118.5(13) 1_454 . ?
C3AA C50 C6AA 120.8(11) 1_454 1_454 ?
C3AA C50 C57 120.7(13) 1_454 . ?
O16 C52 O25 125.4(11) . . ?
O16 C52 C84 117.7(10) . . ?
O25 C52 C84 116.9(10) . . ?
O41 C57 Eu5 79.7(8) . . ?
O41 C57 C50 118.7(16) . . ?
O49 C57 Eu5 43.2(7) . . ?
O49 C57 O41 121.8(13) . . ?
O49 C57 C50 119.4(15) . . ?
C50 C57 Eu5 160.6(11) . . ?
C48 C60 C5AA 120.6(11) . . ?
C48 C60 C21 120.5(11) . . ?
C5AA C60 C21 118.9(12) . . ?
C66 C62 C71 119.0(12) 2_565 . ?
C94 N63 C106 126.4(16) . . ?
C94 N63 C0AA 116.9(15) . . ?
C106 N63 C0AA 116.7(15) . . ?
C9AA C66 C37 118.8(10) 2_565 . ?
C62 C66 C9AA 120.9(11) 2_565 2_565 ?
C62 C66 C37 120.3(11) 2_565 . ?
C79 C68 C8AA 114.0(11) . . ?
C18 C69 C75 123.4(14) . . ?
C62 C71 C85 122.3(13) . . ?
C81 C71 C62 119.3(12) . . ?
C81 C71 C85 118.4(12) . . ?
C84 C74 C41 120.4(11) . . ?
O0AA C75 C29 127.0(12) . . ?
O0AA C75 C69 117.4(12) . . ?
C29 C75 C69 115.4(14) . . ?
O10 C79 C68 104.8(10) . . ?
C33 C81 C71 122.4(12) . . ?
C5AA C84 C52 121.0(11) . . ?
C74 C84 C5AA 118.5(11) . . ?
C74 C84 C52 120.5(10) . . ?
O39 C85 C71 118.0(14) 1_455 . ?
O39 C85 O5 124.0(13) 1_455 2_465 ?
O5 C85 C71 118.0(13) 2_465 . ?
C96 C88 C18 119.0(14) . . ?
O46 C94 N63 121.6(15) . . ?
O46 C94 C108 120.5(15) . . ?
N63 C94 C108 117.9(15) . . ?
C29 C96 C88 121.7(14) . . ?
C29 C96 C1AA 117.2(12) . . ?
C88 C96 C1AA 121.1(14) . . ?
C46 C3AA C50 119.1(12) . 1_656 ?
C85 O5 Eu5 144.2(10) 2_465 . ?
C18 C1 Eu3 152.6(12) . . ?
O1 C1 Eu3 81.2(11) . . ?
O1 C1 C18 124.3(16) . . ?
O2 C1 Eu3 39.4(9) . . ?
O2 C1 C18 115.8(16) . . ?
O2 C1 O1 119.9(17) . . ?
Eu5 O1 Eu3 106.5(4) 2_565 . ?
C1 O1 Eu3 76.6(11) . . ?
C1 O1 Eu5 165.2(16) . 2_565 ?
C1 O2 Eu3 121.6(13) . . ?
O12 C1AA C96 125.0(13) . . ?
O12 C1AA O1AA 122.6(15) . . ?
O1AA C1AA C96 112.4(13) . . ?
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
Eu2 Eu2 4.3878(12) 2_756 ?
Eu2 O7 2.316(8) . ?
Eu2 O12 2.385(8) 2 ?
Eu2 O14 2.523(8) . ?
Eu2 O16 2.379(8) 2_656 ?
Eu2 O25 2.355(9) 1_655 ?
Eu2 O35 2.485(8) . ?
Eu2 O38 2.368(8) 2_756 ?
Eu2 O46 2.401(10) . ?
Eu2 C16 3.196(13) 2_756 ?
Eu2 C37 2.859(12) . ?
Eu3 Eu5 4.4255(9) . ?
Eu3 Eu5 4.4255(9) 2_565 ?
Eu3 O41 2.278(11) . ?
Eu3 O41 2.278(11) 2_565 ?
Eu3 O39 2.306(9) 2_565 ?
Eu3 O39 2.306(9) . ?
Eu3 C1 3.072(17) . ?
Eu3 C1 3.072(17) 2_565 ?
Eu3 O1 3.121(14) . ?
Eu3 O1 3.121(14) 2_565 ?
Eu3 O2 2.290(14) 2_565 ?
Eu3 O2 2.290(14) . ?
Eu5 O17 2.443(9) . ?
Eu5 O41 3.147(11) . ?
Eu5 O49 2.391(10) . ?
Eu5 O51 2.411(10) . ?
Eu5 C21 2.788(14) . ?
Eu5 C57 3.124(15) . ?
Eu5 O5 2.335(12) . ?
Eu5 O4AA 2.355(12) . ?
Eu5 O1 2.373(15) 2_565 ?
Eu5 O2AA 2.278(16) . ?
O7 C16 1.256(13) . ?
O10 C33 1.358(15) . ?
O10 C79 1.431(15) . ?
O12 Eu2 2.385(8) 2 ?
O12 C1AA 1.191(16) . ?
O14 C37 1.244(15) . ?
O16 Eu2 2.379(8) 2_656 ?
O16 C52 1.265(13) . ?
O17 C21 1.261(16) . ?
O25 Eu2 2.355(9) 1_455 ?
O25 C52 1.269(14) . ?
O27 C41 1.376(15) . ?
O27 C43 1.410(14) . ?
O30 C27 1.441(15) . ?
O30 C46 1.379(15) . ?
O0AA C8AA 1.443(16) . ?
O0AA C75 1.341(17) . ?
O35 C37 1.272(14) . ?
O38 Eu2 2.368(8) 2_756 ?
O38 C16 1.282(15) . ?
O41 C57 1.239(19) . ?
O46 C94 1.273(18) . ?
C48 C41 1.357(17) . ?
C48 C60 1.395(17) . ?
O49 C57 1.21(2) . ?
O51 C21 1.266(17) . ?
C5AA C60 1.400(17) . ?
C5AA C84 1.392(16) . ?
C6 C16 1.522(17) . ?
C6 C36 1.384(17) . ?
C6 C6AA 1.364(16) . ?
C8AA C68 1.527(18) . ?
C9AA C33 1.368(17) . ?
C9AA C66 1.408(18) 2_565 ?
C16 Eu2 3.196(13) 2_756 ?
C18 C69 1.33(2) . ?
C18 C88 1.41(2) . ?
C18 C1 1.48(2) . ?
C21 C60 1.484(18) . ?
C25 C27 1.483(18) . ?
C25 C43 1.512(18) . ?
C29 C75 1.360(19) . ?
C29 C96 1.36(2) . ?
C33 C81 1.366(17) . ?
C36 C46 1.383(17) . ?
C37 C66 1.517(17) . ?
O39 C85 1.243(18) 1_655 ?
C41 C74 1.397(17) . ?
C46 C3AA 1.373(17) . ?
C6AA C50 1.386(17) 1_656 ?
C50 C6AA 1.386(17) 1_454 ?
C50 C57 1.523(17) . ?
C50 C3AA 1.381(19) 1_454 ?
C52 C84 1.470(17) . ?
C62 C66 1.369(16) 2_565 ?
C62 C71 1.384(18) . ?
N63 C94 1.36(2) . ?
N63 C106 1.42(2) . ?
N63 C0AA 1.49(2) . ?
C66 C9AA 1.408(18) 2_565 ?
C66 C62 1.369(16) 2_565 ?
C68 C79 1.523(18) . ?
C69 C75 1.444(18) . ?
C71 C81 1.373(18) . ?
C71 C85 1.500(19) . ?
C74 C84 1.391(17) . ?
C85 O39 1.243(18) 1_455 ?
C85 O5 1.257(18) 2_465 ?
C88 C96 1.367(18) . ?
C94 C108 1.50(2) . ?
C96 C1AA 1.51(2) . ?
C3AA C50 1.381(19) 1_656 ?
O5 C85 1.257(18) 2_465 ?
C1 O1 1.195(19) . ?
C1 O2 1.17(2) . ?
O1AA C1AA 1.307(18) . ?
O1 Eu5 2.373(15) 2_565 ?
