#------------------------------------------------------------------------------
#$Date: 2024-04-05 01:43:12 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290836 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/09/1570960.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_1570960
loop_
_publ_author_name
'Chen, Liang'
'Cao, Yili'
'Ma, Rui'
'Cao, Hongmei'
'Chen, Xin'
'Lin, Kun'
'Li, Qiang'
'Deng, Jinxia'
'Liu, Chunyu'
'Wang, Yilin'
'Huang, Ling'
'Xing, Xianran'
_publ_section_title
;
 Regulating luminescence thermal enhancement in negative thermal expansion
 metal-organic frameworks.
;
_journal_issue                   10
_journal_name_full               'Chemical science'
_journal_page_first              3721
_journal_page_last               3729
_journal_paper_doi               10.1039/d3sc06710f
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C132 Eu12 O64'
_chemical_formula_sum            'C132 Eu12 O64'
_chemical_formula_weight         4432.84
_chemical_name_systematic        Eu-NDC-100K
_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_atom_sites_solution_primary     direct
_audit_creation_date             2023-12-05
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2023-12-05 deposited with the CCDC.	2024-01-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   21.6408(6)
_cell_length_b                   21.6408(6)
_cell_length_c                   21.6408(6)
_cell_measurement_reflns_used    1572
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.4430
_cell_measurement_theta_min      2.6440
_cell_volume                     10134.9(5)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -90.00 -27.00   0.50    6.00    --  -17.50 -66.00 154.00  126
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0200265000
_diffrn_orient_matrix_UB_12      0.0113395000
_diffrn_orient_matrix_UB_13      0.0233527000
_diffrn_orient_matrix_UB_21      -0.0135940000
_diffrn_orient_matrix_UB_22      -0.0205363000
_diffrn_orient_matrix_UB_23      0.0216039000
_diffrn_orient_matrix_UB_31      0.0221055000
_diffrn_orient_matrix_UB_32      -0.0228916000
_diffrn_orient_matrix_UB_33      -0.0078650000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0692
_diffrn_reflns_av_unetI/netI     0.0450
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3193
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.449
_diffrn_reflns_theta_min         2.662
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.718
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79751
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             4120
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.155
_refine_diff_density_min         -1.997
_refine_diff_density_rms         0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     45
_refine_ls_number_reflns         630
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0464
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0610P)²+329.5712P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1184
_refine_ls_wR_factor_ref         0.1220
_reflns_Friedel_coverage         0.000
_reflns_number_gt                537
_reflns_number_total             630
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc06710f2.cif
_cod_data_source_block           Eu-NDC_100K
_cod_depositor_comments
'Adding full bibliography for 1570952--1570966.cif.'
_cod_original_cell_volume        10134.9(8)
_cod_database_code               1570960
_shelx_shelxl_version_number     2019/3
_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.
;
_shelx_estimated_absorpt_t_max   0.964
_shelx_estimated_absorpt_t_min   0.964
_olex2_refinement_description
;
1. Restrained distances
 C3-C4
 1.4 with sigma of 0.01
2. Uiso/Uaniso restraints and constraints
Uanis(C5) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C3) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 C5, C4, C3
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Others
 Fixed Sof: C3(0.5) C5(0.125) C4(0.25)
;
_smtbx_masks_void_probe_radius   1.4
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_original_sample_id 1
_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 1.200
_oxdiff_exptl_absorpt_empirical_full_min 0.918
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x, -z, y'
'x, -y, -z'
'x, z, -y'
'z, y, -x'
'-x, y, -z'
'-z, y, x'
'z, x, y'
'y, z, x'
'-y, -z, x'
'z, -x, -y'
'-y, z, -x'
'-z, -x, y'
'-z, x, -y'
'y, -z, -x'
'y, x, -z'
'-y, -x, -z'
'-x, z, y'
'-x, -z, -y'
'z, -y, x'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-y, x+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'y, -x+1/2, z+1/2'
'x, -z+1/2, y+1/2'
'x, -y+1/2, -z+1/2'
'x, z+1/2, -y+1/2'
'z, y+1/2, -x+1/2'
'-x, y+1/2, -z+1/2'
'-z, y+1/2, x+1/2'
'z, x+1/2, y+1/2'
'y, z+1/2, x+1/2'
'-y, -z+1/2, x+1/2'
'z, -x+1/2, -y+1/2'
'-y, z+1/2, -x+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, -z+1/2, -x+1/2'
'y, x+1/2, -z+1/2'
'-y, -x+1/2, -z+1/2'
'-x, z+1/2, y+1/2'
'-x, -z+1/2, -y+1/2'
'z, -y+1/2, x+1/2'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-y+1/2, x, z+1/2'
'-x+1/2, -y, z+1/2'
'y+1/2, -x, z+1/2'
'x+1/2, -z, y+1/2'
'x+1/2, -y, -z+1/2'
'x+1/2, z, -y+1/2'
'z+1/2, y, -x+1/2'
'-x+1/2, y, -z+1/2'
'-z+1/2, y, x+1/2'
'z+1/2, x, y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, -z, x+1/2'
'z+1/2, -x, -y+1/2'
'-y+1/2, z, -x+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, -z, -x+1/2'
'y+1/2, x, -z+1/2'
'-y+1/2, -x, -z+1/2'
'-x+1/2, z, y+1/2'
'-x+1/2, -z, -y+1/2'
'z+1/2, -y, x+1/2'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-y+1/2, x+1/2, z'
'-x+1/2, -y+1/2, z'
'y+1/2, -x+1/2, z'
'x+1/2, -z+1/2, y'
'x+1/2, -y+1/2, -z'
'x+1/2, z+1/2, -y'
'z+1/2, y+1/2, -x'
'-x+1/2, y+1/2, -z'
'-z+1/2, y+1/2, x'
'z+1/2, x+1/2, y'
'y+1/2, z+1/2, x'
'-y+1/2, -z+1/2, x'
'z+1/2, -x+1/2, -y'
'-y+1/2, z+1/2, -x'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, -z+1/2, -x'
'y+1/2, x+1/2, -z'
'-y+1/2, -x+1/2, -z'
'-x+1/2, z+1/2, y'
'-x+1/2, -z+1/2, -y'
'z+1/2, -y+1/2, x'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'y, -x, -z'
'x, y, -z'
'-y, x, -z'
'-x, z, -y'
'-x, y, z'
'-x, -z, y'
'-z, -y, x'
'x, -y, z'
'z, -y, -x'
'-z, -x, -y'
'-y, -z, -x'
'y, z, -x'
'-z, x, y'
'y, -z, x'
'z, x, -y'
'z, -x, y'
'-y, z, x'
'-y, -x, z'
'y, x, z'
'x, -z, -y'
'x, z, y'
'-z, y, -x'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'y, -x+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'-y, x+1/2, -z+1/2'
'-x, z+1/2, -y+1/2'
'-x, y+1/2, z+1/2'
'-x, -z+1/2, y+1/2'
'-z, -y+1/2, x+1/2'
'x, -y+1/2, z+1/2'
'z, -y+1/2, -x+1/2'
'-z, -x+1/2, -y+1/2'
'-y, -z+1/2, -x+1/2'
'y, z+1/2, -x+1/2'
'-z, x+1/2, y+1/2'
'y, -z+1/2, x+1/2'
'z, x+1/2, -y+1/2'
'z, -x+1/2, y+1/2'
'-y, z+1/2, x+1/2'
'-y, -x+1/2, z+1/2'
'y, x+1/2, z+1/2'
'x, -z+1/2, -y+1/2'
'x, z+1/2, y+1/2'
'-z, y+1/2, -x+1/2'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'y+1/2, -x, -z+1/2'
'x+1/2, y, -z+1/2'
'-y+1/2, x, -z+1/2'
'-x+1/2, z, -y+1/2'
'-x+1/2, y, z+1/2'
'-x+1/2, -z, y+1/2'
'-z+1/2, -y, x+1/2'
'x+1/2, -y, z+1/2'
'z+1/2, -y, -x+1/2'
'-z+1/2, -x, -y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/2, z, -x+1/2'
'-z+1/2, x, y+1/2'
'y+1/2, -z, x+1/2'
'z+1/2, x, -y+1/2'
'z+1/2, -x, y+1/2'
'-y+1/2, z, x+1/2'
'-y+1/2, -x, z+1/2'
'y+1/2, x, z+1/2'
'x+1/2, -z, -y+1/2'
'x+1/2, z, y+1/2'
'-z+1/2, y, -x+1/2'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'y+1/2, -x+1/2, -z'
'x+1/2, y+1/2, -z'
'-y+1/2, x+1/2, -z'
'-x+1/2, z+1/2, -y'
'-x+1/2, y+1/2, z'
'-x+1/2, -z+1/2, y'
'-z+1/2, -y+1/2, x'
'x+1/2, -y+1/2, z'
'z+1/2, -y+1/2, -x'
'-z+1/2, -x+1/2, -y'
'-y+1/2, -z+1/2, -x'
'y+1/2, z+1/2, -x'
'-z+1/2, x+1/2, y'
'y+1/2, -z+1/2, x'
'z+1/2, x+1/2, -y'
'z+1/2, -x+1/2, y'
'-y+1/2, z+1/2, x'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'
'x+1/2, -z+1/2, -y'
'x+1/2, z+1/2, y'
'-z+1/2, y+1/2, -x'
'z+1/2, y+1/2, x'
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 0.12844(4) 0.000000 0.000000 0.0136(3) Uani 1 8 d S T P . .
O2 O 0.1743(3) -0.0997(3) 0.000000 0.0331(16) Uani 1 2 d S T P . .
C1 C 0.1550(5) -0.1550(5) 0.000000 0.038(4) Uani 1 4 d S T P . .
C2 C 0.2050(6) -0.2050(6) 0.000000 0.070(7) Uani 1 4 d S T P . .
C3 C 0.2518(11) -0.1989(10) 0.0481(10) 0.076(6) Uani 0.5 1 d D U P . .
C5 C 0.300(3) -0.150(2) 0.150(2) 0.073(9) Uani 0.25 2 d S TU P . .
C4 C 0.259(2) -0.157(2) 0.0983(18) 0.078(8) Uani 0.25 1 d D U P . .
O1 O 0.0589(2) 0.0589(2) 0.0589(2) 0.0036(15) Uani 1 6 d S T P . .
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'
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
Eu1 Eu1 Eu1 60.0 2 104 ?
Eu1 Eu1 Eu1 60.0 98 104 ?
Eu1 Eu1 Eu1 90.0 8 104 ?
Eu1 Eu1 Eu1 60.0 8 2 ?
Eu1 Eu1 Eu1 90.0 98 2 ?
Eu1 Eu1 Eu1 60.0 8 98 ?
O2 Eu1 Eu1 159.70(17) 7 8 ?
O2 Eu1 Eu1 107.18(11) . 104 ?
O2 Eu1 Eu1 159.70(17) . 2 ?
O2 Eu1 Eu1 107.19(11) 6 8 ?
O2 Eu1 Eu1 69.70(17) 6 2 ?
O2 Eu1 Eu1 69.70(17) 5 8 ?
O2 Eu1 Eu1 107.19(11) 6 104 ?
O2 Eu1 Eu1 107.18(11) . 8 ?
O2 Eu1 Eu1 107.19(11) 7 2 ?
O2 Eu1 Eu1 107.19(11) 7 98 ?
O2 Eu1 Eu1 159.70(17) 5 104 ?
O2 Eu1 Eu1 159.70(17) 6 98 ?
O2 Eu1 Eu1 69.70(17) 7 104 ?
O2 Eu1 Eu1 107.19(11) 5 98 ?
O2 Eu1 Eu1 69.70(17) . 98 ?
O2 Eu1 Eu1 107.19(11) 5 2 ?
O2 Eu1 O2 79.95(13) 6 5 ?
O2 Eu1 O2 79.95(13) 7 6 ?
O2 Eu1 O2 130.6(3) 7 5 ?
O2 Eu1 O2 79.95(13) 7 . ?
O2 Eu1 O2 79.95(13) 5 . ?
O2 Eu1 O2 130.6(3) 6 . ?
O1 Eu1 Eu1 86.04(17) 4 8 ?
O1 Eu1 Eu1 86.04(17) 99 98 ?
O1 Eu1 Eu1 33.19(8) 99 8 ?
O1 Eu1 Eu1 86.04(17) . 8 ?
O1 Eu1 Eu1 33.19(8) . 2 ?
O1 Eu1 Eu1 33.19(8) 98 98 ?
O1 Eu1 Eu1 33.19(8) . 104 ?
O1 Eu1 Eu1 86.04(17) 98 2 ?
O1 Eu1 Eu1 33.19(8) 4 98 ?
O1 Eu1 Eu1 86.04(17) 98 104 ?
O1 Eu1 Eu1 33.19(8) 98 8 ?
O1 Eu1 Eu1 86.04(17) 99 104 ?
O1 Eu1 Eu1 33.19(8) 4 104 ?
O1 Eu1 Eu1 33.19(8) 99 2 ?
O1 Eu1 Eu1 86.04(17) 4 2 ?
O1 Eu1 Eu1 86.04(17) . 98 ?
O1 Eu1 O2 77.0(2) 98 . ?
O1 Eu1 O2 139.55(10) 98 6 ?
O1 Eu1 O2 77.0(2) 98 5 ?
O1 Eu1 O2 139.55(10) 99 . ?
O1 Eu1 O2 139.55(10) 4 6 ?
O1 Eu1 O2 77.0(2) 4 . ?
O1 Eu1 O2 139.55(10) . 5 ?
O1 Eu1 O2 139.55(10) . . ?
O1 Eu1 O2 77.0(2) 99 6 ?
O1 Eu1 O2 139.55(10) 98 7 ?
O1 Eu1 O2 77.0(2) . 6 ?
O1 Eu1 O2 139.55(10) 99 7 ?
O1 Eu1 O2 139.55(10) 4 5 ?
O1 Eu1 O2 77.0(2) 4 7 ?
O1 Eu1 O2 77.0(2) . 7 ?
O1 Eu1 O2 77.0(2) 99 5 ?
O1 Eu1 O1 65.8(2) 4 . ?
O1 Eu1 O1 65.8(2) 98 99 ?
O1 Eu1 O1 65.8(2) 99 . ?
O1 Eu1 O1 100.3(4) 99 4 ?
O1 Eu1 O1 100.3(4) 98 . ?
O1 Eu1 O1 65.8(2) 98 4 ?
C1 O2 Eu1 136.0(8) . . ?
O2 C1 O2 128.6(14) . 115 ?
O2 C1 C2 115.7(7) . . ?
O2 C1 C2 115.7(7) 115 . ?
C3 C2 C1 115.3(11) 115 . ?
C3 C2 C1 115.3(11) 20 . ?
C3 C2 C1 115.3(11) . . ?
C3 C2 C1 115.3(11) 99 . ?
C3 C2 C3 67(2) 20 99 ?
C3 C2 C3 91(2) 20 115 ?
C3 C2 C3 129(2) 20 . ?
C3 C2 C3 67(2) 115 . ?
C3 C2 C3 91(2) 99 . ?
C3 C2 C3 129(2) 115 99 ?
C2 C3 C3 115.3(11) . 188_545 ?
C2 C3 C3 56.3(10) . 115 ?
C3 C3 C3 90.004(4) 188_545 115 ?
C4 C3 C2 133(3) . . ?
C4 C3 C3 122(3) . 115 ?
C4 C3 C3 112(2) . 188_545 ?
C5 C5 C5 60.003(10) 66 89_545 ?
C4 C5 C5 171(2) 117 89_545 ?
C4 C5 C5 111(2) . 89_545 ?
C4 C5 C5 171(2) . 66 ?
C4 C5 C5 111(2) 117 66 ?
C4 C5 C4 78(5) . 117 ?
C3 C4 C5 137(4) . . ?
C3 C4 C4 172(2) . 117 ?
C5 C4 C4 51(2) . 117 ?
Eu1 O1 Eu1 113.63(16) . 104 ?
Eu1 O1 Eu1 113.63(16) 104 2 ?
Eu1 O1 Eu1 113.63(16) . 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 Eu1 3.9310(11) 104 ?
Eu1 Eu1 3.9310(11) 8 ?
Eu1 Eu1 3.9310(11) 98 ?
Eu1 Eu1 3.9310(11) 2 ?
Eu1 O2 2.375(6) 5 ?
Eu1 O2 2.375(6) 7 ?
Eu1 O2 2.375(6) . ?
Eu1 O2 2.375(6) 6 ?
Eu1 O1 2.349(2) 98 ?
Eu1 O1 2.349(2) 4 ?
Eu1 O1 2.349(2) . ?
Eu1 O1 2.349(2) 99 ?
O2 C1 1.267(9) . ?
C1 C2 1.53(2) . ?
C2 C3 1.46(2) 99 ?
C2 C3 1.46(2) . ?
C2 C3 1.46(2) 20 ?
C2 C3 1.46(2) 115 ?
C3 C3 1.62(5) 115 ?
C3 C3 1.51(4) 188_545 ?
C3 C4 1.416(10) . ?
C5 C5 1.54(11) 66 ?
C5 C5 1.54(11) 89_545 ?
C5 C4 1.43(6) . ?
C5 C4 1.43(6) 117 ?
C4 C4 1.81(4) 117 ?
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 O2 C1 O2 0.0 . . . 115 ?
Eu1 O2 C1 C2 180.0 . . . . ?
O2 C1 C2 C3 -127.8(11) 115 . . . ?
O2 C1 C2 C3 127.8(11) 115 . . 99 ?
O2 C1 C2 C3 -52.2(11) . . . 99 ?
O2 C1 C2 C3 -127.8(11) . . . 20 ?
O2 C1 C2 C3 52.2(11) . . . . ?
O2 C1 C2 C3 52.2(11) 115 . . 20 ?
O2 C1 C2 C3 127.8(11) . . . 115 ?
O2 C1 C2 C3 -52.2(11) 115 . . 115 ?
C1 C2 C3 C3 180.003(3) . . . 188_545 ?
C1 C2 C3 C3 108.3(10) . . . 115 ?
C1 C2 C3 C4 4(4) . . . . ?
C2 C3 C4 C5 175(6) . . . . ?
C3 C2 C3 C3 0.006(3) 20 . . 188_545 ?
C3 C2 C3 C3 -71.6(10) 20 . . 115 ?
C3 C2 C3 C3 71.7(10) 115 . . 188_545 ?
C3 C2 C3 C3 -61.2(14) 99 . . 188_545 ?
C3 C2 C3 C3 -132.9(17) 99 . . 115 ?
C3 C2 C3 C4 123(4) 99 . . . ?
C3 C2 C3 C4 -176(4) 20 . . . ?
C3 C2 C3 C4 -104(4) 115 . . . ?
C3 C3 C4 C5 103(7) 115 . . . ?
C3 C3 C4 C5 -1(8) 188_545 . . . ?
C5 C5 C4 C3 1(8) 89_545 . . . ?
C5 C5 C4 C4 -178(4) 89_545 . . 117 ?
C4 C5 C4 C3 179(4) 117 . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 545.1 103.1 ?
2 0.000 0.500 0.000 545.1 103.1 ?
3 0.250 0.250 0.250 10.2 2.1 ?
4 0.250 0.250 0.750 10.2 2.4 ?
5 0.250 0.750 0.250 10.2 2.4 ?
6 0.250 0.750 0.750 10.2 2.1 ?
7 0.500 0.000 0.000 545.1 103.1 ?
8 0.500 0.500 0.500 545.1 103.1 ?
9 0.750 0.250 0.250 10.2 2.4 ?
10 0.750 0.250 0.750 10.2 2.1 ?
11 0.750 0.750 0.250 10.2 2.1 ?
12 0.750 0.750 0.750 10.2 2.4 ?
