#------------------------------------------------------------------------------
#$Date: 2021-01-05 09:43:08 +0200 (Tue, 05 Jan 2021) $
#$Revision: 260526 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/63/7706304.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_7706304
loop_
_publ_author_name
'Wang, Xiaokang'
'Wang, Yutong'
'Wang, Xia'
'Lu, Kebin'
'Jiang, Weifeng'
'Cui, Pei-Pei'
'Hao, Hongguo'
'Dai, Fangna'
_publ_section_title
;
 Two series of Ln-MOFs by solvent induced self-assembly demonstrating the
 rapid selective sensing of Mg²⁺ and Fe³⁺ cations.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15473
_journal_page_last               15480
_journal_paper_doi               10.1039/d0dt03264f
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C23 H23 Eu N4 O11'
_chemical_formula_sum            'C23 H23 Eu N4 O11'
_chemical_formula_weight         683.41
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2yc'
_space_group_name_H-M_alt        'I 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2020-10-19
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-10-19 deposited with the CCDC.	2020-10-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.649(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.4230(4)
_cell_length_b                   11.4174(3)
_cell_length_c                   34.1386(7)
_cell_measurement_reflns_used    6788
_cell_measurement_temperature    297
_cell_measurement_theta_max      70.5660
_cell_measurement_theta_min      4.0690
_cell_volume                     6245.9(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      297.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0450
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -36.00  -5.00   1.00    1.96    --    0.00 105.00 -74.00   31
  2  ω    -10.00  18.00   1.00    1.96    --    0.00  57.00 -60.00   28
  3  ω    -61.00 -34.00   1.00    1.96    --    0.00 135.00 178.00   27
  4  ω     27.00  69.00   1.00    1.96    --    0.00  57.00 -60.00   42
  5  ω     29.00  59.00   1.00    7.84    --   54.00-135.00 113.00   30
  6  ω     -8.00  72.00   1.00    7.84    --   54.00 -57.00 150.00   80
  7  ω    -20.00  94.00   1.00    7.84    --   54.00   0.00-180.00  114
  8  ω     24.00 100.00   1.00    7.84    --   54.00-125.00 150.00   76
  9  ω    105.00 156.00   1.00    7.84    --  108.00 105.00 -74.00   51
 10  ω    102.00 130.00   1.00    7.84    --  108.00  38.00 -90.00   28
 11  ω     98.00 176.00   1.00    7.84    --  108.00  38.00-180.00   78
 12  ω    100.00 160.00   1.00    7.84    --  108.00 111.00   0.00   60
 13  ω     48.00 112.00   1.00    7.84    --  108.00-111.00  90.00   64
 14  ω     39.00 134.00   1.00    7.84    --  108.00 -38.00   0.00   95
 15  ω     36.00 112.00   1.00    7.84    --  108.00-111.00-120.00   76
 16  ω     36.00  62.00   1.00    7.84    --  108.00-111.00-150.00   26
 17  ω     46.00 114.00   1.00    7.84    --  108.00 -77.00  90.00   68
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0021463000
_diffrn_orient_matrix_UB_12      0.1116891000
_diffrn_orient_matrix_UB_13      0.0250705000
_diffrn_orient_matrix_UB_21      -0.0048620000
_diffrn_orient_matrix_UB_22      -0.0756633000
_diffrn_orient_matrix_UB_23      0.0367897000
_diffrn_orient_matrix_UB_31      0.0959883000
_diffrn_orient_matrix_UB_32      -0.0013419000
_diffrn_orient_matrix_UB_33      0.0125224000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            12127
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.538
_diffrn_reflns_theta_min         4.093
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    14.873
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.35330
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_description       block
_exptl_crystal_F_000             2720
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.668
_refine_diff_density_min         -0.943
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         5839
_refine_ls_number_restraints     116
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0405
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0636P)²+12.3839P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1094
_refine_ls_wR_factor_ref         0.1140
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5150
_reflns_number_total             5839
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03264f2.cif
_cod_data_source_block           1-Eu
_cod_database_code               7706304
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H O N Eu'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_reflns_odcompleteness_completeness 99.59
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N2-C23
 1.4 with sigma of 0.02
 C21A-C20A
 2.4 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C22) \\sim Ueq, Uanis(C21A) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C22A)
\\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C23A) \\sim Ueq, Uanis(N2) \\sim Ueq,
Uanis(N2A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 N2, C20, C21, C22, N2A, C21A, C22A, C23, C20A, C23A, O7
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: N2(0.5) C20(0.5) C21(0.5) H21A(0.5) H21B(0.5) H21C(0.5) C22(0.5)
 H22A(0.5) H22B(0.5) H22C(0.5) C23(0.5) H23A(0.5) H23B(0.5) H23C(0.5) C20A(0.5)
 N2A(0.5) C21A(0.5) H21D(0.5) H21E(0.5) H21F(0.5) C23A(0.5) H23D(0.5) H23E(0.5)
 H23F(0.5) C22A(0.5) H22D(0.5) H22E(0.5) H22F(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C8(H8), C14(H14), C15(H15)
6.b Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,
 H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C21A(H21D,H21E,H21F),
 C23A(H23D,H23E,H23F), C22A(H22D,H22E,H22F)
;
_platon_squeeze_void_probe_radius 1.20
_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 2.393
_oxdiff_exptl_absorpt_empirical_full_min 0.453
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, -y+1/2, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu -0.03205(2) 0.40471(2) 0.45180(2) 0.02734(10) Uani 1 1 d . . . . .
O1 O 0.06808(19) 0.5448(3) 0.44147(9) 0.0385(7) Uani 1 1 d . . . . .
O2 O 0.1232(2) 0.6148(3) 0.50267(9) 0.0426(8) Uani 1 1 d . . . . .
O3 O -0.0973(3) 0.5120(4) 0.38752(11) 0.0599(10) Uani 1 1 d . . . . .
O4 O -0.1737(3) 0.3838(5) 0.40756(14) 0.0745(13) Uani 1 1 d . . . . .
O5 O -0.2163(4) 0.4718(8) 0.34971(17) 0.130(3) Uani 1 1 d . . . . .
O6 O -0.0482(3) 0.2003(3) 0.46766(14) 0.0649(11) Uani 1 1 d . . . . .
O7 O -0.0031(3) 0.3097(4) 0.39513(10) 0.0609(11) Uani 1 1 d . U . . .
O8 O 0.43616(19) 0.9033(3) 0.47787(9) 0.0340(7) Uani 1 1 d . . . . .
O9 O 0.3916(2) 0.8180(3) 0.52717(9) 0.0457(8) Uani 1 1 d . . . . .
O10 O 0.3638(3) 0.6235(5) 0.36392(12) 0.0802(16) Uani 1 1 d . . . . .
O11 O 0.1221(3) 0.8304(5) 0.34016(11) 0.0702(13) Uani 1 1 d . . . . .
N1 N -0.1648(4) 0.4556(6) 0.38073(16) 0.0713(15) Uani 1 1 d . . . . .
N2 N 0.0187(12) 0.1682(19) 0.3582(6) 0.120(5) Uani 0.5 1 d D U P A 1
N3 N -0.0835(4) 0.0913(4) 0.51638(18) 0.0620(14) Uani 1 1 d . . . . .
N4 N 0.2447(2) 0.7305(4) 0.35235(10) 0.0389(9) Uani 1 1 d . . . . .
C1 C 0.1196(3) 0.6038(4) 0.46559(14) 0.0336(10) Uani 1 1 d . . . . .
C2 C 0.1860(3) 0.6690(4) 0.44969(12) 0.0339(9) Uani 1 1 d . . . . .
C3 C 0.2503(3) 0.7260(4) 0.47579(12) 0.0325(9) Uani 1 1 d . . . . .
H3 H 0.251944 0.725718 0.503189 0.039 Uiso 1 1 calc R . . . .
C4 C 0.3121(3) 0.7833(4) 0.46151(12) 0.0334(9) Uani 1 1 d . . . . .
C5 C 0.3827(3) 0.8394(4) 0.49049(13) 0.0341(9) Uani 1 1 d . . . . .
C6 C 0.3093(3) 0.7850(4) 0.42046(13) 0.0367(10) Uani 1 1 d . . . . .
H6 H 0.350064 0.824428 0.410537 0.044 Uiso 1 1 calc R . . . .
C7 C 0.2457(3) 0.7278(4) 0.39484(12) 0.0369(10) Uani 1 1 d . . . . .
C8 C 0.1835(3) 0.6695(4) 0.40854(12) 0.0349(9) Uani 1 1 d . . . . .
H8 H 0.140828 0.631395 0.390685 0.042 Uiso 1 1 calc R . . . .
C9 C 0.3114(3) 0.6765(5) 0.34022(14) 0.0505(13) Uani 1 1 d . . . . .
C10 C 0.3126(3) 0.6867(5) 0.29670(14) 0.0497(13) Uani 1 1 d . . . . .
C11 C 0.2486(3) 0.7457(5) 0.27048(13) 0.0405(11) Uani 1 1 d . . . . .
C12 C 0.1826(3) 0.7975(5) 0.28403(14) 0.0495(13) Uani 1 1 d . . . . .
C13 C 0.1786(3) 0.7899(5) 0.32716(14) 0.0489(13) Uani 1 1 d . . . . .
C14 C 0.3776(5) 0.6362(8) 0.28321(17) 0.080(2) Uani 1 1 d . . . . .
H14 H 0.420131 0.597612 0.300992 0.096 Uiso 1 1 calc R . . . .
C15 C 0.1212(4) 0.8562(8) 0.25783(17) 0.079(2) Uani 1 1 d . . . . .
H15 H 0.078173 0.891516 0.267243 0.095 Uiso 1 1 calc R . . . .
C16 C -0.0980(4) 0.1312(5) 0.4788(2) 0.0569(14) Uani 1 1 d . . . . .
C17 C -0.1746(5) 0.0919(6) 0.4486(2) 0.076(2) Uani 1 1 d . . . . .
H17A H -0.182439 0.141182 0.425288 0.114 Uiso 1 1 calc GR . . . .
H17B H -0.222521 0.097370 0.460309 0.114 Uiso 1 1 calc GR . . . .
H17C H -0.167432 0.012263 0.441015 0.114 Uiso 1 1 calc GR . . . .
C18 C -0.0098(4) 0.1300(7) 0.5456(2) 0.0728(18) Uani 1 1 d . . . . .
H18A H 0.027988 0.168506 0.531993 0.109 Uiso 1 1 calc GR . . . .
H18B H 0.017402 0.063378 0.559996 0.109 Uiso 1 1 calc GR . . . .
H18C H -0.026185 0.183459 0.564196 0.109 Uiso 1 1 calc GR . . . .
C19 C -0.1371(5) 0.0075(6) 0.5315(2) 0.079(2) Uani 1 1 d . . . . .
H19A H -0.187262 -0.005099 0.511480 0.118 Uiso 1 1 calc GR . . . .
H19B H -0.151028 0.038275 0.555410 0.118 Uiso 1 1 calc GR . . . .
H19C H -0.107993 -0.065436 0.537636 0.118 Uiso 1 1 calc GR . . . .
C20 C 0.0506(9) 0.2657(14) 0.3789(4) 0.060(3) Uani 0.5 1 d . U P A 1
C21 C 0.1315(12) 0.329(2) 0.3793(8) 0.110(7) Uani 0.5 1 d . U P A 1
H21A H 0.119932 0.408138 0.370615 0.164 Uiso 0.5 1 calc GR . P A 1
H21B H 0.160531 0.289878 0.361428 0.164 Uiso 0.5 1 calc GR . P A 1
H21C H 0.165542 0.328154 0.405994 0.164 Uiso 0.5 1 calc GR . P A 1
C22 C 0.080(2) 0.072(3) 0.3531(10) 0.167(11) Uani 0.5 1 d . U P A 1
H22A H 0.068965 0.047247 0.325544 0.251 Uiso 0.5 1 calc GR . P A 1
H22B H 0.074427 0.006670 0.369915 0.251 Uiso 0.5 1 calc GR . P A 1
H22C H 0.136230 0.101892 0.360520 0.251 Uiso 0.5 1 calc GR . P A 1
C23 C -0.0753(11) 0.1560(19) 0.3513(7) 0.114(6) Uani 0.5 1 d D U P A 1
H23A H -0.089583 0.121088 0.374491 0.172 Uiso 0.5 1 calc GR . P A 1
H23B H -0.095206 0.107269 0.328288 0.172 Uiso 0.5 1 calc GR . P A 1
H23C H -0.100694 0.231980 0.346749 0.172 Uiso 0.5 1 calc GR . P A 1
C20A C 0.0010(11) 0.2302(15) 0.3752(4) 0.079(4) Uani 0.5 1 d D U P A 2
N2A N 0.0708(11) 0.1943(17) 0.3665(5) 0.107(4) Uani 0.5 1 d . U P A 2
C21A C 0.1441(13) 0.255(2) 0.3861(9) 0.128(8) Uani 0.5 1 d D U P A 2
H21D H 0.131398 0.336928 0.388083 0.191 Uiso 0.5 1 calc GR . P A 2
H21E H 0.186489 0.246530 0.370952 0.191 Uiso 0.5 1 calc GR . P A 2
H21F H 0.163766 0.223708 0.412566 0.191 Uiso 0.5 1 calc GR . P A 2
C23A C -0.031(2) 0.096(2) 0.3700(11) 0.170(11) Uani 0.5 1 d . U P A 2
H23D H -0.020627 0.058285 0.395806 0.255 Uiso 0.5 1 calc GR . P A 2
H23E H -0.002259 0.054792 0.352652 0.255 Uiso 0.5 1 calc GR . P A 2
H23F H -0.090135 0.094654 0.358546 0.255 Uiso 0.5 1 calc GR . P A 2
C22A C 0.091(2) 0.135(3) 0.3288(9) 0.164(10) Uani 0.5 1 d . U P A 2
H22D H 0.108750 0.055735 0.335152 0.246 Uiso 0.5 1 calc GR . P A 2
H22E H 0.134052 0.177521 0.320247 0.246 Uiso 0.5 1 calc GR . P A 2
H22F H 0.041420 0.134242 0.307553 0.246 Uiso 0.5 1 calc GR . P A 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'
Eu Eu -8.9294 11.1857 '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'
O O 0.0492 0.0322 '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
O1 Eu1 Eu1 71.42(7) . 5_566 ?
O1 Eu1 O2 135.32(11) . 5_566 ?
O1 Eu1 O3 73.82(13) . . ?
O1 Eu1 O4 124.00(14) . . ?
O1 Eu1 O6 142.65(13) . . ?
O1 Eu1 O8 70.31(11) . 8_465 ?
O1 Eu1 O8 80.81(10) . 4_545 ?
O1 Eu1 O9 71.34(12) . 4_545 ?
O2 Eu1 Eu1 66.08(8) 5_566 5_566 ?
O2 Eu1 O3 113.66(13) 5_566 . ?
O2 Eu1 O4 75.60(14) 5_566 . ?
O2 Eu1 O6 69.55(13) 5_566 . ?
O2 Eu1 O8 74.61(11) 5_566 4_545 ?
O2 Eu1 O8 68.65(11) 5_566 8_465 ?
O2 Eu1 O9 116.84(11) 5_566 4_545 ?
O3 Eu1 Eu1 116.51(9) . 5_566 ?
O3 Eu1 O8 150.31(12) . 4_545 ?
O4 Eu1 Eu1 127.57(12) . 5_566 ?
O4 Eu1 O3 50.25(15) . . ?
O4 Eu1 O8 150.04(13) . 4_545 ?
O6 Eu1 Eu1 111.84(11) . 5_566 ?
O6 Eu1 O3 127.73(15) . . ?
O6 Eu1 O4 84.81(17) . . ?
O6 Eu1 O8 81.95(13) . 4_545 ?
O6 Eu1 O8 137.20(12) . 8_465 ?
O6 Eu1 O9 71.93(14) . 4_545 ?
O7 Eu1 Eu1 152.34(10) . 5_566 ?
O7 Eu1 O1 85.24(13) . . ?
O7 Eu1 O2 139.33(14) . 5_566 ?
O7 Eu1 O3 68.56(14) . . ?
O7 Eu1 O4 77.73(16) . . ?
O7 Eu1 O6 77.99(15) . . ?
O7 Eu1 O8 124.93(12) . 4_545 ?
O7 Eu1 O8 143.41(13) . 8_465 ?
O7 Eu1 O9 73.15(12) . 4_545 ?
O8 Eu1 Eu1 38.36(6) 4_545 5_566 ?
O8 Eu1 Eu1 40.28(7) 8_465 5_566 ?
O8 Eu1 O3 78.48(12) 8_465 . ?
O8 Eu1 O4 93.49(15) 8_465 . ?
O8 Eu1 O8 78.63(10) 8_465 4_545 ?
O8 Eu1 O9 120.69(11) 8_465 4_545 ?
O9 Eu1 Eu1 85.18(8) 4_545 5_566 ?
O9 Eu1 O3 129.50(12) 4_545 . ?
O9 Eu1 O4 145.75(15) 4_545 . ?
O9 Eu1 O8 51.87(9) 4_545 4_545 ?
C1 O1 Eu1 131.3(3) . . ?
C1 O2 Eu1 138.2(3) . 5_566 ?
N1 O3 Eu1 95.8(3) . . ?
N1 O4 Eu1 97.9(4) . . ?
C16 O6 Eu1 141.7(4) . . ?
C20 O7 Eu1 147.3(7) . . ?
C20A O7 Eu1 154.4(10) . . ?
Eu1 O8 Eu1 101.37(10) 8_565 4 ?
C5 O8 Eu1 147.1(3) . 8_565 ?
C5 O8 Eu1 90.8(3) . 4 ?
C5 O9 Eu1 96.3(3) . 4 ?
O3 N1 O4 115.8(5) . . ?
O5 N1 O3 120.0(7) . . ?
O5 N1 O4 124.2(7) . . ?
C20 N2 C22 117(2) . . ?
C20 N2 C23 114.8(16) . . ?
C23 N2 C22 126(2) . . ?
C16 N3 C18 120.2(5) . . ?
C16 N3 C19 124.5(6) . . ?
C18 N3 C19 115.3(6) . . ?
C9 N4 C7 116.7(4) . . ?
C9 N4 C13 125.7(4) . . ?
C13 N4 C7 117.6(4) . . ?
O1 C1 O2 126.5(4) . . ?
O1 C1 C2 117.9(4) . . ?
O2 C1 C2 115.6(4) . . ?
C3 C2 C1 120.5(4) . . ?
C3 C2 C8 119.7(4) . . ?
C8 C2 C1 119.8(4) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.7(4) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 C5 119.5(4) . . ?
C3 C4 C6 119.8(4) . . ?
C6 C4 C5 120.7(4) . . ?
O8 C5 Eu1 62.7(2) . 4 ?
O8 C5 C4 120.6(4) . . ?
O9 C5 Eu1 58.2(2) . 4 ?
O9 C5 O8 120.4(4) . . ?
O9 C5 C4 118.8(4) . . ?
C4 C5 Eu1 169.4(3) . 4 ?
C4 C6 H6 120.4 . . ?
C7 C6 C4 119.2(4) . . ?
C7 C6 H6 120.4 . . ?
C6 C7 N4 118.0(4) . . ?
C6 C7 C8 121.9(4) . . ?
C8 C7 N4 120.1(4) . . ?
C2 C8 H8 120.6 . . ?
C7 C8 C2 118.7(4) . . ?
C7 C8 H8 120.6 . . ?
O10 C9 N4 120.9(4) . . ?
O10 C9 C10 122.8(5) . . ?
N4 C9 C10 116.3(4) . . ?
C11 C10 C9 120.2(4) . . ?
C14 C10 C9 118.7(5) . . ?
C14 C10 C11 121.1(5) . . ?
C10 C11 C11 119.1(6) . 7_565 ?
C10 C11 C12 121.4(4) . . ?
C12 C11 C11 119.5(6) . 7_565 ?
C11 C12 C13 120.5(5) . . ?
C15 C12 C11 120.3(4) . . ?
C15 C12 C13 119.2(5) . . ?
O11 C13 N4 120.9(4) . . ?
O11 C13 C12 123.1(5) . . ?
N4 C13 C12 116.0(4) . . ?
C10 C14 H14 120.4 . . ?
C10 C14 C15 119.2(6) . 7_565 ?
C15 C14 H14 120.4 7_565 . ?
C12 C15 C14 120.8(6) . 7_565 ?
C12 C15 H15 119.6 . . ?
C14 C15 H15 119.6 7_565 . ?
O6 C16 N3 121.1(6) . . ?
O6 C16 C17 118.7(6) . . ?
N3 C16 C17 120.2(6) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N3 C18 H18A 109.5 . . ?
N3 C18 H18B 109.5 . . ?
N3 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N3 C19 H19A 109.5 . . ?
N3 C19 H19B 109.5 . . ?
N3 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O7 C20 N2 109.4(15) . . ?
O7 C20 C21 120.7(15) . . ?
N2 C20 C21 129.3(16) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N2 C22 H22A 109.5 . . ?
N2 C22 H22B 109.5 . . ?
N2 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N2 C23 H23A 109.5 . . ?
N2 C23 H23B 109.5 . . ?
N2 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O7 C20A N2A 123.3(19) . . ?
O7 C20A C23A 139(2) . . ?
N2A C20A C23A 87.8(19) . . ?
C20A N2A C21A 115.6(17) . . ?
C20A N2A C22A 133(2) . . ?
C21A N2A C22A 107(2) . . ?
N2A C21A H21D 109.5 . . ?
N2A C21A H21E 109.5 . . ?
N2A C21A H21F 109.5 . . ?
H21D C21A H21E 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C20A C23A H23D 109.5 . . ?
C20A C23A H23E 109.5 . . ?
C20A C23A H23F 109.5 . . ?
H23D C23A H23E 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
N2A C22A H22D 109.5 . . ?
N2A C22A H22E 109.5 . . ?
N2A C22A H22F 109.5 . . ?
H22D C22A H22E 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
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 Eu1 3.8929(4) 5_566 ?
Eu1 O1 2.375(3) . ?
Eu1 O2 2.392(3) 5_566 ?
Eu1 O3 2.536(4) . ?
Eu1 O4 2.492(4) . ?
Eu1 O6 2.423(4) . ?
Eu1 O7 2.356(3) . ?
Eu1 O8 2.567(3) 4_545 ?
Eu1 O8 2.464(3) 8_465 ?
Eu1 O9 2.468(3) 4_545 ?
O1 C1 1.243(6) . ?
O2 C1 1.261(6) . ?
O3 N1 1.259(7) . ?
O4 N1 1.262(8) . ?
O5 N1 1.216(7) . ?
O6 C16 1.254(7) . ?
O7 C20 1.245(14) . ?
O7 C20A 1.147(15) . ?
O8 C5 1.287(5) . ?
O9 C5 1.253(5) . ?
O10 C9 1.207(6) . ?
O11 C13 1.205(6) . ?
N2 C20 1.36(2) . ?
N2 C22 1.53(3) . ?
N2 C23 1.517(17) . ?
N3 C16 1.332(8) . ?
N3 C18 1.459(9) . ?
N3 C19 1.469(8) . ?
N4 C7 1.447(5) . ?
N4 C9 1.397(6) . ?
N4 C13 1.402(6) . ?
C1 C2 1.516(6) . ?
C2 C3 1.386(6) . ?
C2 C8 1.396(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.382(6) . ?
C4 C5 1.494(6) . ?
C4 C6 1.392(6) . ?
C6 H6 0.9300 . ?
C6 C7 1.372(6) . ?
C7 C8 1.384(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.495(6) . ?
C10 C11 1.395(7) . ?
C10 C14 1.378(8) . ?
C11 C11 1.412(8) 7_565 ?
C11 C12 1.400(7) . ?
C12 C13 1.490(6) . ?
C12 C15 1.368(8) . ?
C14 H14 0.9300 . ?
C14 C15 1.408(8) 7_565 ?
C15 H15 0.9300 . ?
C16 C17 1.509(10) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.51(3) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C20A N2A 1.31(2) . ?
C20A C23A 1.62(3) . ?
N2A C21A 1.42(3) . ?
N2A C22A 1.55(3) . ?
C21A H21D 0.9600 . ?
C21A H21E 0.9600 . ?
C21A H21F 0.9600 . ?
C23A H23D 0.9600 . ?
C23A H23E 0.9600 . ?
C23A H23F 0.9600 . ?
C22A H22D 0.9600 . ?
C22A H22E 0.9600 . ?
C22A H22F 0.9600 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Eu1 O1 C1 O2 -10.7(7) . . . . ?
Eu1 O1 C1 C2 168.7(3) . . . . ?
Eu1 O2 C1 O1 -22.5(8) 5_566 . . . ?
Eu1 O2 C1 C2 158.0(3) 5_566 . . . ?
Eu1 O3 N1 O4 5.1(6) . . . . ?
Eu1 O3 N1 O5 -174.5(7) . . . . ?
Eu1 O4 N1 O3 -5.2(6) . . . . ?
Eu1 O4 N1 O5 174.3(7) . . . . ?
Eu1 O6 C16 N3 -104.6(8) . . . . ?
Eu1 O6 C16 C17 76.4(8) . . . . ?
Eu1 O7 C20 N2 141.6(14) . . . . ?
Eu1 O7 C20 C21 -46(2) . . . . ?
Eu1 O7 C20A N2A -119(2) . . . . ?
Eu1 O7 C20A C23A 14(4) . . . . ?
Eu1 O8 C5 Eu1 -112.6(5) 8_565 . . 4 ?
Eu1 O8 C5 O9 7.6(4) 4 . . . ?
Eu1 O8 C5 O9 -105.0(6) 8_565 . . . ?
Eu1 O8 C5 C4 78.9(6) 8_565 . . . ?
Eu1 O8 C5 C4 -168.5(4) 4 . . . ?
Eu1 O9 C5 O8 -7.9(5) 4 . . . ?
Eu1 O9 C5 C4 168.2(3) 4 . . . ?
O1 C1 C2 C3 -173.1(4) . . . . ?
O1 C1 C2 C8 5.4(7) . . . . ?
O2 C1 C2 C3 6.3(6) . . . . ?
O2 C1 C2 C8 -175.1(4) . . . . ?
O7 C20A N2A C21A 5(3) . . . . ?
O7 C20A N2A C22A -147(2) . . . . ?
O10 C9 C10 C11 177.8(6) . . . . ?
O10 C9 C10 C14 -1.8(11) . . . . ?
N4 C7 C8 C2 -179.6(4) . . . . ?
N4 C9 C10 C11 -1.2(8) . . . . ?
N4 C9 C10 C14 179.2(6) . . . . ?
C1 C2 C3 C4 178.5(4) . . . . ?
C1 C2 C8 C7 -178.8(4) . . . . ?
C2 C3 C4 C5 -177.3(4) . . . . ?
C2 C3 C4 C6 0.7(7) . . . . ?
C3 C2 C8 C7 -0.2(7) . . . . ?
C3 C4 C5 Eu1 81.7(16) . . . 4 ?
C3 C4 C5 O8 -172.8(4) . . . . ?
C3 C4 C5 O9 11.1(7) . . . . ?
C3 C4 C6 C7 -1.1(7) . . . . ?
C4 C6 C7 N4 -179.7(4) . . . . ?
C4 C6 C7 C8 0.8(8) . . . . ?
C5 C4 C6 C7 176.9(4) . . . . ?
C6 C4 C5 Eu1 -96.2(16) . . . 4 ?
C6 C4 C5 O8 9.2(7) . . . . ?
C6 C4 C5 O9 -166.9(4) . . . . ?
C6 C7 C8 C2 -0.2(8) . . . . ?
C7 N4 C9 O10 4.9(8) . . . . ?
C7 N4 C9 C10 -176.1(5) . . . . ?
C7 N4 C13 O11 -4.7(8) . . . . ?
C7 N4 C13 C12 176.2(5) . . . . ?
C8 C2 C3 C4 -0.1(7) . . . . ?
C9 N4 C7 C6 63.8(6) . . . . ?
C9 N4 C7 C8 -116.7(5) . . . . ?
C9 N4 C13 O11 177.4(6) . . . . ?
C9 N4 C13 C12 -1.7(8) . . . . ?
C9 C10 C11 C11 179.9(6) . . . 7_565 ?
C9 C10 C11 C12 0.7(9) . . . . ?
C9 C10 C14 C15 179.1(7) . . . 7_565 ?
C10 C11 C12 C13 -0.5(9) . . . . ?
C10 C11 C12 C15 179.1(7) . . . . ?
C11 C10 C14 C15 -0.5(12) . . . 7_565 ?
C11 C11 C12 C13 -179.7(6) 7_565 . . . ?
C11 C11 C12 C15 -0.1(11) 7_565 . . . ?
C11 C12 C13 O11 -178.1(6) . . . . ?
C11 C12 C13 N4 1.0(8) . . . . ?
C11 C12 C15 C14 1.2(12) . . . 7_565 ?
C13 N4 C7 C6 -114.3(5) . . . . ?
C13 N4 C7 C8 65.2(6) . . . . ?
C13 N4 C9 O10 -177.2(6) . . . . ?
C13 N4 C9 C10 1.8(8) . . . . ?
C13 C12 C15 C14 -179.2(8) . . . 7_565 ?
C14 C10 C11 C11 -0.6(11) . . . 7_565 ?
C14 C10 C11 C12 -179.8(7) . . . . ?
C15 C12 C13 O11 2.3(10) . . . . ?
C15 C12 C13 N4 -178.7(6) . . . . ?
C18 N3 C16 O6 1.5(9) . . . . ?
C18 N3 C16 C17 -179.6(6) . . . . ?
C19 N3 C16 O6 -178.0(6) . . . . ?
C19 N3 C16 C17 1.0(9) . . . . ?
C22 N2 C20 O7 -152(2) . . . . ?
C22 N2 C20 C21 37(3) . . . . ?
C23 N2 C20 O7 15(2) . . . . ?
C23 N2 C20 C21 -156(2) . . . . ?
C23A C20A N2A C21A -147(2) . . . . ?
C23A C20A N2A C22A 61(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 0.360 0.250 0.250 784 150 ' '
2 0.340 -0.250 0.750 784 150 ' '
