# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Eu-MOF
_database_code_depnum_ccdc_archive 'CCDC 1842564'
_audit_update_record             
;
2018-12-13 deposited with the CCDC.
2018-12-18 downloaded from the CCDC.
;

_audit_creation_date             2018-12-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H48 Cl8 Eu8 N10 O36, 2(N O3), 10(H2 O)'
_chemical_formula_sum            'C60 H68 Cl8 Eu8 N12 O52'
_chemical_formula_weight         3288.5652
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Eu'
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'
Cl Cl 0.1484 0.1585 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.7715(14)
_cell_length_b                   13.3164(13)
_cell_length_c                   13.7049(12)
_cell_angle_alpha                89.617(7)
_cell_angle_beta                 76.348(9)
_cell_angle_gamma                72.055(9)
_cell_volume                     2149.3(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    6538
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2110
_cell_measurement_theta_min      3.8300
_shelx_estimated_absorpt_T_max   0.793
_shelx_estimated_absorpt_T_min   0.280
_exptl_absorpt_coefficient_mu    6.094
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53442
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.415
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1478
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_av_unetI/netI     0.0795
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.827
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18118
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.827
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.727
_diffrn_reflns_theta_min         3.566
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3031
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.827
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -40.00  61.00   1.00   21.39    --  -12.09  57.00  90.00  101
  2  ω    -47.00  -8.00   1.00   21.39    --  -12.09 -57.00 120.00   39
  3  ω     34.00  99.00   1.00   21.39    --   11.85-178.00 -30.00   65
  4  ω    -12.00  20.00   1.00   21.39    --  -12.09 -99.00 -60.00   32
  5  ω    -79.00  14.00   1.00   21.39    --  -12.09 -57.00 -60.00   93
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0338461000
_diffrn_orient_matrix_UB_12      -0.0345637000
_diffrn_orient_matrix_UB_13      -0.0427266000
_diffrn_orient_matrix_UB_21      -0.0195639000
_diffrn_orient_matrix_UB_22      0.0398150000
_diffrn_orient_matrix_UB_23      -0.0320189000
_diffrn_orient_matrix_UB_31      0.0458151000
_diffrn_orient_matrix_UB_32      0.0192594000
_diffrn_orient_matrix_UB_33      0.0006288000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8236
_reflns_number_total             10118
_reflns_odcompleteness_completeness 99.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         2.234
_refine_diff_density_min         -2.364
_refine_diff_density_rms         0.311
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     636
_refine_ls_number_reflns         10118
_refine_ls_number_restraints     117
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0606
_refine_ls_restrained_S_all      1.119
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0604P)²+28.7785P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1556
_refine_ls_wR_factor_ref         0.1643
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 O19-N6 = O21-N6 = O20-N6
 1.19 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Cl1A \\sim Cl1: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
N5 \\sim Cl4A \\sim Cl4: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002
O8 \\sim C31 \\sim O9 \\sim C32 \\sim N5 \\sim O4: within 2A with sigma of
0.001 and sigma for terminal atoms of 0.002
O1 \\sim N1 \\sim C5 \\sim C4: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.002
N5 \\sim O4 \\sim C33 \\sim C34 \\sim C36 \\sim C35: within 2A with sigma of
0.001 and sigma for terminal atoms of 0.002
C27 \\sim C25 \\sim C26 \\sim C29 \\sim C30 \\sim C28: within 2A with sigma of
0.001 and sigma for terminal atoms of 0.002
Uanis(Cl4A) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Others
 Sof(Cl3A)=1-FVAR(1)
 Sof(Cl3)=FVAR(1)
 Sof(Cl2A)=1-FVAR(2)
 Sof(Cl2)=FVAR(2)
 Sof(Cl4)=1-FVAR(3)
 Sof(Cl4A)=FVAR(3)
 Sof(Cl1)=1-FVAR(4)
 Sof(Cl1A)=FVAR(4)
 Fixed Sof: O22(0.5) H22A(0.5) H22B(0.5)
5.a Riding coordinates:
 O18(H18), O17(H17), O22(H22A,H22B)
5.b Rotating group:
 O16(H16A,H16B)
5.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C23(H23), C35(H35), C24(H24), C33(H33), C20(H20), C36(H36), C5(H5),
 C25(H25), C26(H26), C3(H3), C19(H19), C34(H34), C29(H29), C15(H15), C4(H4),
 C30(H30), C18(H18A), C16(H16), C17(H17A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.58198(4) 0.55104(4) 0.09313(4) 0.01329(13) Uani 1 1 d . . . . .
Eu2 Eu 0.35248(4) 0.65994(4) 0.35168(4) 0.01457(13) Uani 1 1 d . . . . .
Eu3 Eu 0.60732(4) 0.45792(4) 0.36357(4) 0.01463(13) Uani 1 1 d . . . . .
Eu4 Eu 0.42085(4) 0.38348(4) 0.20635(4) 0.01422(13) Uani 1 1 d . . . . .
Cl3 Cl 0.6478(3) 0.3395(3) 0.1497(3) 0.0134(12) Uani 0.626(10) 1 d . . P A 2
O18 O 0.5255(5) 0.4011(5) 0.0330(5) 0.0114(13) Uani 1 1 d . . . . .
H18 H 0.583257 0.336798 0.017966 0.017 Uiso 1 1 d R . . . .
O17 O 0.5349(6) 0.3936(5) 0.5241(5) 0.0116(13) Uani 1 1 d . . . . .
H17 H 0.493887 0.352876 0.508444 0.017 Uiso 1 1 d R . . . .
O14 O 0.2283(7) 0.4449(7) 0.2978(6) 0.0276(19) Uani 1 1 d . . . . .
O9 O 0.7906(7) 0.4541(7) 0.2506(6) 0.0290(12) Uani 1 1 d . U . . .
O4 O 1.2927(6) 0.4555(6) 0.0780(6) 0.0216(10) Uani 1 1 d . U . . .
O8 O 0.7707(7) 0.5317(8) 0.1089(6) 0.0292(12) Uani 1 1 d . U . . .
O15 O 0.1795(7) 0.6111(7) 0.3568(6) 0.0279(19) Uani 1 1 d . . . . .
O7 O 0.5627(7) 1.1969(6) 0.1355(6) 0.0294(19) Uani 1 1 d . . . . .
O12 O 0.4075(7) -0.1840(6) 0.3672(7) 0.030(2) Uani 1 1 d . . . . .
O1 O -0.2884(6) 0.5214(7) 0.4548(6) 0.0312(13) Uani 1 1 d . U . . .
O2 O 0.4338(8) 0.2761(6) 0.3576(8) 0.039(2) Uani 1 1 d . . . . .
O10 O 0.7255(8) 0.2783(7) 0.3538(7) 0.040(2) Uani 1 1 d . . . . .
C31 C 0.8272(10) 0.4877(11) 0.1688(8) 0.0279(12) Uani 1 1 d . U . . .
N5 N 1.1802(7) 0.4627(8) 0.0973(7) 0.0215(9) Uani 1 1 d . U . . .
O6 O 0.3785(7) 1.2219(6) 0.1623(6) 0.0273(19) Uani 1 1 d . . . . .
O16 O 0.2303(8) 0.7956(7) 0.2684(7) 0.039(2) Uani 1 1 d . . . . .
H16A H 0.212810 0.858637 0.298494 0.058 Uiso 1 1 d GR . . . .
H16B H 0.164165 0.785838 0.275919 0.058 Uiso 1 1 d GR . . . .
N1 N -0.1803(8) 0.5226(9) 0.4296(8) 0.0308(13) Uani 1 1 d . U . . .
O11 O 0.7825(7) 0.2433(7) 0.4967(6) 0.033(2) Uani 1 1 d . . . . .
O5 O 0.5568(11) 0.7300(7) 0.0859(8) 0.052(3) Uani 1 1 d . . . . .
C2 C 0.0384(8) 0.5278(8) 0.3697(7) 0.014(2) Uani 1 1 d . . . . .
N2 N 0.4477(9) 0.1741(7) 0.3670(8) 0.030(2) Uani 1 1 d . . . . .
C32 C 0.9540(10) 0.4773(11) 0.1415(8) 0.0268(13) Uani 1 1 d . U . . .
C1 C 0.1593(8) 0.5280(9) 0.3386(7) 0.015(2) Uani 1 1 d . . . . .
C27 C 0.5030(11) 1.0461(9) 0.1273(9) 0.0286(12) Uani 1 1 d . U . . .
N4 N 0.5396(11) 0.8313(8) 0.1017(8) 0.038(3) Uani 1 1 d . . . . .
C6 C 0.0135(9) 0.4328(9) 0.3813(8) 0.018(2) Uani 1 1 d . . . . .
H6 H 0.072398 0.369004 0.368864 0.021 Uiso 1 1 calc R . . . .
C23 C 0.5675(11) -0.0006(9) 0.3632(9) 0.026(3) Uani 1 1 d . . . . .
H23 H 0.640237 -0.046999 0.357661 0.031 Uiso 1 1 calc R . . . .
C35 C 0.9900(9) 0.5651(10) 0.1179(8) 0.0217(11) Uani 1 1 d . U . . .
H35 H 0.936985 0.630570 0.115723 0.026 Uiso 1 1 calc R . . . .
C24 C 0.5518(11) 0.1063(9) 0.3603(10) 0.027(3) Uani 1 1 d . . . . .
H24 H 0.613312 0.131420 0.353734 0.032 Uiso 1 1 calc R . . . .
C28 C 0.4779(12) 1.1639(9) 0.1399(9) 0.0281(13) Uani 1 1 d . U . . .
C21 C 0.4769(10) -0.0412(8) 0.3742(7) 0.018(2) Uani 1 1 d . . . . .
O13 O 0.5907(10) -0.2191(7) 0.3597(10) 0.054(3) Uani 1 1 d . . . . .
C13 C 0.7761(9) 0.2203(9) 0.4111(8) 0.020(2) Uani 1 1 d . . . . .
C33 C 1.0370(9) 0.3817(10) 0.1411(8) 0.0222(11) Uani 1 1 d . U . . .
H33 H 1.015965 0.321470 0.156778 0.027 Uiso 1 1 calc R . . . .
C22 C 0.4957(11) -0.1587(9) 0.3683(9) 0.027(3) Uani 1 1 d . . . . .
C20 C 0.3708(10) 0.0324(9) 0.3863(9) 0.026(3) Uani 1 1 d . . . . .
H20 H 0.307783 0.008991 0.396876 0.031 Uiso 1 1 calc R . . . .
C14 C 0.8389(11) 0.1086(10) 0.3674(10) 0.033(3) Uani 1 1 d . . . . .
C36 C 1.1025(9) 0.5556(9) 0.0980(8) 0.0218(10) Uani 1 1 d . U . . .
H36 H 1.125095 0.615367 0.084579 0.026 Uiso 1 1 calc R . . . .
Cl1 Cl 0.4209(6) 0.4731(5) 0.3536(5) 0.0144(8) Uani 0.370(6) 1 d . U P A 9
C5 C -0.0966(9) 0.4321(11) 0.4107(9) 0.0307(14) Uani 1 1 d . U . . .
H5 H -0.112125 0.368297 0.417357 0.037 Uiso 1 1 calc R . . . .
C25 C 0.4340(12) 0.8975(9) 0.1221(9) 0.0292(13) Uani 1 1 d . U . . .
H25 H 0.373695 0.870695 0.128328 0.035 Uiso 1 1 calc R . . . .
C26 C 0.4123(12) 1.0058(9) 0.1341(9) 0.0290(12) Uani 1 1 d . U . . .
H26 H 0.338173 1.051491 0.146649 0.035 Uiso 1 1 calc R . . . .
Cl4A Cl 0.5781(4) 0.6176(3) 0.2912(3) 0.0137(9) Uani 0.685(9) 1 d . U P A 6
N3 N 0.9548(11) -0.0947(10) 0.2875(12) 0.053(4) Uani 1 1 d . . . . .
C3 C -0.0513(10) 0.6201(10) 0.3851(10) 0.030(3) Uani 1 1 d . . . . .
H3 H -0.037797 0.684721 0.375825 0.036 Uiso 1 1 calc R . . . .
C19 C 0.3547(10) 0.1402(9) 0.3832(10) 0.028(3) Uani 1 1 d . . . . .
H19 H 0.282262 0.188325 0.392025 0.034 Uiso 1 1 calc R . . . .
O3 O 1.0149(11) -0.1933(9) 0.2466(11) 0.075(4) Uani 1 1 d . . . . .
C34 C 1.1506(9) 0.3741(10) 0.1177(8) 0.0220(10) Uani 1 1 d . U . . .
H34 H 1.205909 0.309043 0.115899 0.026 Uiso 1 1 calc R . . . .
C29 C 0.6115(12) 0.9746(9) 0.1067(9) 0.0297(12) Uani 1 1 d . U . . .
H29 H 0.673237 0.999410 0.100000 0.036 Uiso 1 1 calc R . . . .
C15 C 0.8817(12) 0.0300(11) 0.4289(11) 0.040(3) Uani 1 1 d . . . . .
H15 H 0.871873 0.045739 0.497129 0.048 Uiso 1 1 calc R . . . .
C4 C -0.1628(10) 0.6170(11) 0.4146(9) 0.0312(14) Uani 1 1 d . U . . .
H4 H -0.223837 0.679027 0.423672 0.037 Uiso 1 1 calc R . . . .
C30 C 0.6297(12) 0.8681(9) 0.0961(9) 0.0304(13) Uani 1 1 d . U . . .
H30 H 0.702941 0.820853 0.085100 0.036 Uiso 1 1 calc R . . . .
C18 C 0.8538(15) 0.0824(13) 0.2677(11) 0.053(4) Uani 1 1 d . . . . .
H18A H 0.823523 0.134389 0.227359 0.063 Uiso 1 1 calc R . . . .
C16 C 0.9395(15) -0.0722(12) 0.3854(12) 0.050(4) Uani 1 1 d . . . . .
H16 H 0.967826 -0.125586 0.425321 0.060 Uiso 1 1 calc R . . . .
C17 C 0.9130(16) -0.0202(14) 0.2246(13) 0.063(5) Uani 1 1 d . . . . .
H17A H 0.923708 -0.037331 0.156468 0.075 Uiso 1 1 calc R . . . .
Cl2 Cl 0.3932(3) 0.5407(4) 0.1373(5) 0.0104(16) Uani 0.59(2) 1 d . . P A 4
O20 O 1.095(3) 0.163(2) 0.2367(19) 0.189(12) Uani 1 1 d D . . . .
O22 O 0.804(2) 0.795(2) 0.220(2) 0.081(9) Uani 0.5 1 d . . P . .
H22A H 0.783639 0.862617 0.221355 0.122 Uiso 0.5 1 d R . P . .
H22B H 0.750729 0.781997 0.262645 0.122 Uiso 0.5 1 d R . P . .
O21 O 1.1454(13) 0.0193(11) 0.2879(17) 0.113(7) Uani 1 1 d D . . . .
O19 O 1.092(2) 0.154(2) 0.3915(17) 0.190(14) Uani 1 1 d D . . . .
N6 N 1.1143(16) 0.1134(13) 0.3074(16) 0.100(8) Uani 1 1 d D . . . .
Cl1A Cl 0.4180(3) 0.4500(3) 0.4057(3) 0.0131(7) Uani 0.630(6) 1 d . U P A 10
Cl3A Cl 0.6052(6) 0.3999(6) 0.2000(5) 0.023(2) Uani 0.374(10) 1 d . . P A 1
Cl2A Cl 0.3935(6) 0.5708(8) 0.1850(9) 0.022(3) Uani 0.41(2) 1 d . . P A 3
Cl4 Cl 0.5490(8) 0.6062(7) 0.2659(7) 0.0139(10) Uani 0.315(9) 1 d . U P A 5


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 Cl3 2.839(4) . ?
Eu1 O18 2.417(7) 2_665 ?
Eu1 O18 2.525(6) . ?
Eu1 O4 2.493(7) 2_765 ?
Eu1 O8 2.405(8) . ?
Eu1 O5 2.309(8) . ?
Eu1 Cl4A 2.846(5) . ?
Eu1 Cl2 3.303(8) 2_665 ?
Eu1 Cl2 2.389(4) . ?
Eu1 Cl3A 2.466(7) . ?
Eu1 Cl2A 2.373(7) . ?
Eu1 Cl4 2.384(10) . ?
Eu2 Eu3 3.5646(9) . ?
Eu2 O17 2.446(7) 2_666 ?
Eu2 O15 2.474(7) . ?
Eu2 O12 2.415(7) 1_565 ?
Eu2 O16 2.465(9) . ?
Eu2 O11 2.435(8) 2_666 ?
Eu2 Cl1 2.371(7) . ?
Eu2 Cl4A 2.680(4) . ?
Eu2 Cl2 3.202(8) . ?
Eu2 Cl1A 2.808(4) . ?
Eu2 Cl2A 2.447(14) . ?
Eu2 Cl4 2.388(9) . ?
Eu3 Cl3 3.192(4) . ?
Eu3 O17 2.467(7) 2_666 ?
Eu3 O17 2.436(6) . ?
Eu3 O9 2.470(8) . ?
Eu3 O1 2.355(7) 1_655 ?
Eu3 O10 2.387(9) . ?
Eu3 Cl1 2.363(7) . ?
Eu3 Cl4A 2.302(4) . ?
Eu3 Cl1A 3.306(4) 2_666 ?
Eu3 Cl1A 2.384(4) . ?
Eu3 Cl3A 2.386(7) . ?
Eu3 Cl4 2.404(10) . ?
Eu4 Cl3 2.692(4) . ?
Eu4 O18 2.484(6) . ?
Eu4 O14 2.368(8) . ?
Eu4 O4 2.657(8) 1_455 ?
Eu4 O7 2.613(8) 1_545 ?
Eu4 O2 2.519(10) . ?
Eu4 O6 2.486(7) 1_545 ?
Eu4 Cl1 2.352(6) . ?
Eu4 Cl2 2.254(4) . ?
Eu4 Cl1A 2.867(4) . ?
Eu4 Cl3A 2.412(7) . ?
Eu4 Cl2A 2.436(9) . ?
O14 C1 1.219(13) . ?
O9 C31 1.245(13) . ?
O4 N5 1.371(11) . ?
O8 C31 1.245(14) . ?
O15 C1 1.250(12) . ?
O7 C28 1.278(14) . ?
O12 C22 1.275(14) . ?
O1 N1 1.346(11) . ?
O2 N2 1.323(11) . ?
O10 C13 1.247(15) . ?
C31 C32 1.536(15) . ?
N5 C36 1.324(15) . ?
N5 C34 1.355(14) . ?
O6 C28 1.232(15) . ?
N1 C5 1.320(17) . ?
N1 C4 1.349(17) . ?
O11 C13 1.242(14) . ?
O5 N4 1.310(12) . ?
C2 C1 1.503(13) . ?
C2 C6 1.396(14) . ?
C2 C3 1.375(17) . ?
N2 C24 1.339(16) . ?
N2 C19 1.367(14) . ?
C32 C35 1.392(16) . ?
C32 C33 1.382(18) . ?
C27 C28 1.504(15) . ?
C27 C26 1.403(17) . ?
C27 C29 1.383(19) . ?
N4 C25 1.329(18) . ?
N4 C30 1.370(17) . ?
C6 C5 1.370(14) . ?
C23 C24 1.377(15) . ?
C23 C21 1.399(14) . ?
C35 C36 1.363(14) . ?
C21 C22 1.508(15) . ?
C21 C20 1.379(17) . ?
O13 C22 1.211(16) . ?
C13 C14 1.505(16) . ?
C33 C34 1.381(14) . ?
C20 C19 1.388(16) . ?
C14 C15 1.399(19) . ?
C14 C18 1.367(19) . ?
C25 C26 1.385(15) . ?
N3 O3 1.347(16) . ?
N3 C16 1.33(2) . ?
N3 C17 1.38(2) . ?
C3 C4 1.399(15) . ?
C29 C30 1.368(15) . ?
C15 C16 1.39(2) . ?
C18 C17 1.40(2) . ?
O20 N6 1.198(10) . ?
O21 N6 1.203(10) . ?
O19 N6 1.210(10) . ?

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
O18 Eu1 Cl3 54.16(17) . . ?
O18 Eu1 Cl3 120.57(17) 2_665 . ?
O18 Eu1 O18 66.6(3) 2_665 . ?
O18 Eu1 O4 68.1(2) 2_665 2_765 ?
O18 Eu1 Cl4A 140.41(18) 2_665 . ?
O18 Eu1 Cl4A 130.11(17) . . ?
O18 Eu1 Cl2 44.24(17) 2_665 2_665 ?
O18 Eu1 Cl2 49.51(16) . 2_665 ?
O18 Eu1 Cl3A 130.6(2) 2_665 . ?
O4 Eu1 Cl3 104.4(2) 2_765 . ?
O4 Eu1 O18 89.0(2) 2_765 . ?
O4 Eu1 Cl4A 135.37(18) 2_765 . ?
O4 Eu1 Cl2 42.59(17) 2_765 2_665 ?
O8 Eu1 Cl3 79.5(2) . . ?
O8 Eu1 O18 137.9(2) . 2_665 ?
O8 Eu1 O18 123.3(3) . . ?
O8 Eu1 O4 71.2(2) . 2_765 ?
O8 Eu1 Cl4A 69.1(2) . . ?
O8 Eu1 Cl2 106.9(2) . 2_665 ?
O8 Eu1 Cl3A 81.5(3) . . ?
O5 Eu1 Cl3 161.8(3) . . ?
O5 Eu1 O18 143.9(3) . . ?
O5 Eu1 O18 77.6(3) . 2_665 ?
O5 Eu1 O4 82.0(3) . 2_765 ?
O5 Eu1 O8 86.7(4) . . ?
O5 Eu1 Cl4A 76.2(3) . . ?
O5 Eu1 Cl2 106.5(3) . 2_665 ?
O5 Eu1 Cl2 104.1(3) . . ?
O5 Eu1 Cl3A 145.9(3) . . ?
O5 Eu1 Cl2A 95.6(4) . . ?
O5 Eu1 Cl4 78.1(3) . . ?
Cl2 Eu1 O18 55.9(2) . . ?
Cl2 Eu1 O8 158.1(2) . . ?
Cl3A Eu1 O18 65.8(2) . . ?
Cl3A Eu1 O4 123.2(3) . 2_765 ?
Cl3A Eu1 Cl2 107.58(19) . 2_665 ?
Cl2A Eu1 O18 72.2(4) . . ?
Cl2A Eu1 O8 144.0(4) . . ?
Cl4 Eu1 O18 124.1(3) . . ?
Cl4 Eu1 O8 77.8(3) . . ?
O17 Eu2 Eu3 43.71(15) 2_666 . ?
O17 Eu2 O15 122.7(2) 2_666 . ?
O17 Eu2 O16 151.9(3) 2_666 . ?
O17 Eu2 Cl4A 61.51(18) 2_666 . ?
O17 Eu2 Cl2 127.15(17) 2_666 . ?
O17 Eu2 Cl1A 58.51(16) 2_666 . ?
O17 Eu2 Cl2A 125.8(2) 2_666 . ?
O15 Eu2 Eu3 119.1(2) . . ?
O15 Eu2 Cl4A 150.4(2) . . ?
O15 Eu2 Cl2 73.8(2) . . ?
O15 Eu2 Cl1A 78.6(2) . . ?
O12 Eu2 Eu3 100.6(2) 1_565 . ?
O12 Eu2 O17 79.9(3) 1_565 2_666 ?
O12 Eu2 O15 139.5(3) 1_565 . ?
O12 Eu2 O16 75.1(3) 1_565 . ?
O12 Eu2 O11 76.5(3) 1_565 2_666 ?
O12 Eu2 Cl4A 68.3(2) 1_565 . ?
O12 Eu2 Cl2 121.8(2) 1_565 . ?
O12 Eu2 Cl1A 137.0(2) 1_565 . ?
O12 Eu2 Cl2A 119.3(3) 1_565 . ?
O16 Eu2 Eu3 154.5(2) . . ?
O16 Eu2 O15 72.3(3) . . ?
O16 Eu2 Cl4A 118.7(2) . . ?
O16 Eu2 Cl2 78.0(2) . . ?
O16 Eu2 Cl1A 147.8(2) . . ?
O11 Eu2 Eu3 121.4(2) 2_666 . ?
O11 Eu2 O17 79.3(3) 2_666 2_666 ?
O11 Eu2 O15 75.9(3) 2_666 . ?
O11 Eu2 O16 82.5(3) 2_666 . ?
O11 Eu2 Cl4A 130.5(2) 2_666 . ?
O11 Eu2 Cl2 147.8(2) 2_666 . ?
O11 Eu2 Cl1A 103.6(2) 2_666 . ?
O11 Eu2 Cl2A 150.6(3) 2_666 . ?
Cl1 Eu2 Eu3 41.07(16) . . ?
Cl1 Eu2 O15 78.1(3) . . ?
Cl1 Eu2 O16 139.3(3) . . ?
Cl4A Eu2 Eu3 40.23(8) . . ?
Cl2 Eu2 Eu3 83.58(8) . . ?
Cl1A Eu2 Eu3 41.88(8) . . ?
Cl2A Eu2 Eu3 82.06(17) . . ?
Cl2A Eu2 O15 76.9(3) . . ?
Cl2A Eu2 O16 78.6(3) . . ?
Cl4 Eu2 Eu3 42.1(2) . . ?
Cl4 Eu2 O15 139.9(3) . . ?
Cl4 Eu2 O16 113.8(3) . . ?
Cl3 Eu3 Cl1A 172.53(10) . 2_666 ?
O17 Eu3 Cl3 124.13(16) . . ?
O17 Eu3 Cl3 139.44(17) 2_666 . ?
O17 Eu3 O17 70.2(3) . 2_666 ?
O17 Eu3 O9 139.5(3) . . ?
O17 Eu3 O9 128.5(3) 2_666 . ?
O17 Eu3 Cl1A 50.85(15) . 2_666 ?
O17 Eu3 Cl1A 46.85(17) 2_666 2_666 ?
O9 Eu3 Cl3 68.46(19) . . ?
O9 Eu3 Cl1A 111.38(19) . 2_666 ?
O1 Eu3 Cl3 138.4(2) 1_655 . ?
O1 Eu3 O17 83.7(3) 1_655 . ?
O1 Eu3 O17 75.2(2) 1_655 2_666 ?
O1 Eu3 O9 70.7(3) 1_655 . ?
O1 Eu3 O10 93.9(3) 1_655 . ?
O1 Eu3 Cl1 143.1(2) 1_655 . ?
O1 Eu3 Cl1A 132.4(2) 1_655 . ?
O1 Eu3 Cl1A 40.7(2) 1_655 2_666 ?
O1 Eu3 Cl3A 144.1(3) 1_655 . ?
O1 Eu3 Cl4 100.3(4) 1_655 . ?
O10 Eu3 Cl3 68.3(2) . . ?
O10 Eu3 O17 145.2(3) . 2_666 ?
O10 Eu3 O17 75.9(3) . . ?
O10 Eu3 O9 75.1(3) . . ?
O10 Eu3 Cl1A 104.3(2) . 2_666 ?
O10 Eu3 Cl4 143.9(3) . . ?
Cl1 Eu3 O17 79.0(2) . . ?
Cl1 Eu3 O9 138.9(3) . . ?
Cl1 Eu3 O10 112.8(3) . . ?
Cl1 Eu3 Cl1A 105.55(17) . 2_666 ?
Cl4A Eu3 O17 137.05(18) . . ?
Cl4A Eu3 O9 73.0(2) . . ?
Cl4A Eu3 O10 146.4(2) . . ?
Cl4A Eu3 Cl1A 97.00(14) . 2_666 ?
Cl1A Eu3 O17 60.28(19) . . ?
Cl1A Eu3 O9 156.1(2) . . ?
Cl1A Eu3 O10 105.0(3) . . ?
Cl1A Eu3 Cl1A 91.95(10) . 2_666 ?
Cl3A Eu3 O17 127.7(2) . 2_666 ?
Cl3A Eu3 O17 127.6(2) . . ?
Cl3A Eu3 O9 73.5(2) . . ?
Cl3A Eu3 O10 79.8(3) . . ?
Cl3A Eu3 Cl1A 174.1(2) . 2_666 ?
Cl4 Eu3 O17 138.3(3) . . ?
Cl4 Eu3 O9 78.6(3) . . ?
Cl4 Eu3 Cl1A 108.1(3) . 2_666 ?
O18 Eu4 Cl3 56.54(17) . . ?
O18 Eu4 O4 64.5(2) . 1_455 ?
O18 Eu4 O7 72.3(2) . 1_545 ?
O18 Eu4 O2 143.5(3) . . ?
O18 Eu4 O6 95.3(2) . 1_545 ?
O18 Eu4 Cl1A 135.70(16) . . ?
O14 Eu4 Cl3 163.4(2) . . ?
O14 Eu4 O18 134.9(3) . . ?
O14 Eu4 O4 71.5(3) . 1_455 ?
O14 Eu4 O7 133.9(3) . 1_545 ?
O14 Eu4 O2 80.4(3) . . ?
O14 Eu4 O6 85.3(3) . 1_545 ?
O14 Eu4 Cl1A 73.0(2) . . ?
O14 Eu4 Cl3A 142.7(3) . . ?
O14 Eu4 Cl2A 83.6(3) . . ?
O4 Eu4 Cl3 121.05(18) 1_455 . ?
O4 Eu4 Cl1A 135.01(19) 1_455 . ?
O7 Eu4 Cl3 55.97(19) 1_545 . ?
O7 Eu4 O4 108.5(3) 1_545 1_455 ?
O7 Eu4 Cl1A 115.9(2) 1_545 . ?
O2 Eu4 Cl3 91.8(2) . . ?
O2 Eu4 O4 143.2(3) . 1_455 ?
O2 Eu4 O7 74.7(3) . 1_545 ?
O2 Eu4 Cl1A 51.2(2) . . ?
O6 Eu4 Cl3 107.1(2) 1_545 . ?
O6 Eu4 O4 78.8(2) 1_545 1_455 ?
O6 Eu4 O7 51.4(3) 1_545 1_545 ?
O6 Eu4 O2 75.6(3) 1_545 . ?
O6 Eu4 Cl1A 124.6(2) 1_545 . ?
Cl1 Eu4 O18 125.6(2) . . ?
Cl1 Eu4 O14 74.9(2) . . ?
Cl1 Eu4 O2 63.8(3) . . ?
Cl2 Eu4 O18 58.0(2) . . ?
Cl2 Eu4 O14 88.1(2) . . ?
Cl2 Eu4 O2 150.1(3) . . ?
Cl3A Eu4 O18 67.3(2) . . ?
Cl3A Eu4 O4 126.9(2) . 1_455 ?
Cl3A Eu4 O7 75.8(3) . 1_545 ?
Cl3A Eu4 O2 89.8(3) . . ?
Cl3A Eu4 O6 127.1(3) . 1_545 ?
Cl2A Eu4 O18 71.9(3) . . ?
Cl2A Eu4 O2 131.9(4) . . ?
Eu1 Cl3 Eu3 81.71(9) . . ?
Eu4 Cl3 Eu1 80.93(11) . . ?
Eu4 Cl3 Eu3 82.54(10) . . ?
Eu1 O18 Eu1 113.4(3) 2_665 . ?
Eu1 O18 Eu4 117.8(3) 2_665 . ?
Eu4 O18 Eu1 91.6(2) . . ?
Eu2 O17 Eu3 93.0(2) 2_666 2_666 ?
Eu3 O17 Eu2 122.5(3) . 2_666 ?
Eu3 O17 Eu3 109.8(3) . 2_666 ?
C1 O14 Eu4 137.8(7) . . ?
C31 O9 Eu3 139.2(8) . . ?
Eu1 O4 Eu4 109.1(3) 2_765 1_655 ?
N5 O4 Eu1 124.8(6) . 2_765 ?
N5 O4 Eu4 123.3(6) . 1_655 ?
C31 O8 Eu1 133.9(7) . . ?
C1 O15 Eu2 135.4(7) . . ?
C28 O7 Eu4 88.8(7) . 1_565 ?
C22 O12 Eu2 139.8(8) . 1_545 ?
N1 O1 Eu3 131.1(6) . 1_455 ?
N2 O2 Eu4 130.4(8) . . ?
C13 O10 Eu3 135.7(8) . . ?
O9 C31 O8 126.6(10) . . ?
O9 C31 C32 116.3(10) . . ?
O8 C31 C32 117.1(10) . . ?
C36 N5 O4 120.0(9) . . ?
C36 N5 C34 121.2(9) . . ?
C34 N5 O4 118.8(9) . . ?
C28 O6 Eu4 95.9(6) . 1_565 ?
O1 N1 C4 117.8(11) . . ?
C5 N1 O1 119.3(10) . . ?
C5 N1 C4 122.5(10) . . ?
C13 O11 Eu2 135.0(8) . 2_666 ?
N4 O5 Eu1 168.3(8) . . ?
C6 C2 C1 120.7(10) . . ?
C3 C2 C1 121.6(9) . . ?
C3 C2 C6 117.6(9) . . ?
O2 N2 C24 119.8(10) . . ?
O2 N2 C19 118.9(11) . . ?
C24 N2 C19 121.3(10) . . ?
C35 C32 C31 120.9(12) . . ?
C33 C32 C31 121.9(11) . . ?
C33 C32 C35 117.1(10) . . ?
O14 C1 O15 126.8(9) . . ?
O14 C1 C2 115.2(9) . . ?
O15 C1 C2 118.0(9) . . ?
C26 C27 C28 118.7(12) . . ?
C29 C27 C28 123.5(11) . . ?
C29 C27 C26 117.7(11) . . ?
O5 N4 C25 119.1(11) . . ?
O5 N4 C30 120.1(12) . . ?
C25 N4 C30 120.8(10) . . ?
C5 C6 C2 121.0(11) . . ?
C24 C23 C21 121.7(11) . . ?
C36 C35 C32 120.3(11) . . ?
N2 C24 C23 119.8(10) . . ?
O7 C28 Eu4 64.9(6) . 1_565 ?
O7 C28 C27 116.6(12) . . ?
O6 C28 Eu4 59.0(6) . 1_565 ?
O6 C28 O7 123.6(10) . . ?
O6 C28 C27 119.4(11) . . ?
C27 C28 Eu4 168.6(8) . 1_565 ?
C23 C21 C22 121.5(11) . . ?
C20 C21 C23 116.0(10) . . ?
C20 C21 C22 122.4(10) . . ?
O10 C13 C14 114.0(10) . . ?
O11 C13 O10 128.7(11) . . ?
O11 C13 C14 117.2(11) . . ?
C34 C33 C32 121.1(11) . . ?
O12 C22 C21 114.5(11) . . ?
O13 C22 O12 126.2(11) . . ?
O13 C22 C21 119.1(10) . . ?
C21 C20 C19 122.3(10) . . ?
C15 C14 C13 120.2(12) . . ?
C18 C14 C13 120.5(13) . . ?
C18 C14 C15 119.2(13) . . ?
N5 C36 C35 121.1(11) . . ?
Eu3 Cl1 Eu2 97.7(2) . . ?
Eu4 Cl1 Eu2 113.4(3) . . ?
Eu4 Cl1 Eu3 111.6(3) . . ?
N1 C5 C6 119.6(12) . . ?
N4 C25 C26 121.0(12) . . ?
C25 C26 C27 119.5(13) . . ?
Eu2 Cl4A Eu1 91.93(16) . . ?
Eu3 Cl4A Eu1 99.83(15) . . ?
Eu3 Cl4A Eu2 91.03(13) . . ?
O3 N3 C17 117.7(15) . . ?
C16 N3 O3 119.7(15) . . ?
C16 N3 C17 122.6(13) . . ?
C2 C3 C4 120.0(11) . . ?
N2 C19 C20 118.6(11) . . ?
N5 C34 C33 119.0(11) . . ?
C30 C29 C27 121.2(12) . . ?
C16 C15 C14 118.4(14) . . ?
N1 C4 C3 119.0(12) . . ?
C29 C30 N4 119.7(13) . . ?
C14 C18 C17 121.9(16) . . ?
N3 C16 C15 120.9(15) . . ?
N3 C17 C18 116.9(15) . . ?
Eu1 Cl2 Eu1 91.63(18) . 2_665 ?
Eu1 Cl2 Eu2 89.4(2) . . ?
Eu2 Cl2 Eu1 172.36(14) . 2_665 ?
Eu4 Cl2 Eu1 96.2(2) . 2_665 ?
Eu4 Cl2 Eu1 101.28(16) . . ?
Eu4 Cl2 Eu2 91.0(2) . . ?
O20 N6 O21 113(2) . . ?
O20 N6 O19 123(2) . . ?
O21 N6 O19 124(3) . . ?
Eu2 Cl1A Eu3 88.48(9) . 2_666 ?
Eu2 Cl1A Eu4 88.13(12) . . ?
Eu3 Cl1A Eu2 86.30(12) . . ?
Eu3 Cl1A Eu3 88.05(10) . 2_666 ?
Eu3 Cl1A Eu4 95.45(13) . . ?
Eu4 Cl1A Eu3 174.96(15) . 2_666 ?
Eu3 Cl3A Eu1 109.2(3) . . ?
Eu3 Cl3A Eu4 108.7(3) . . ?
Eu4 Cl3A Eu1 94.8(3) . . ?
Eu1 Cl2A Eu2 111.1(5) . . ?
Eu1 Cl2A Eu4 96.6(3) . . ?
Eu4 Cl2A Eu2 107.9(3) . . ?
Eu1 Cl4 Eu2 112.8(5) . . ?
Eu1 Cl4 Eu3 111.4(4) . . ?
Eu2 Cl4 Eu3 96.1(3) . . ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
1 0 0 1.729
2 0 0 3.460
-1 1 0 2.711
0 1 0 1.612
1 1 0 1.957
2 1 0 3.324
0 2 0 3.224
1 2 0 3.142
0 -2 1 3.470
-1 -1 1 2.671
0 -1 1 2.144
1 -1 1 2.836
-1 0 1 2.578
0 0 1 1.533
1 0 1 2.009
2 0 1 3.422
-1 1 1 3.371
0 1 1 2.302
1 1 1 2.287
2 1 1 3.338
1 2 1 3.409
0 -1 2 3.362
0 0 2 3.067
1 0 2 3.129
1 1 2 3.367

_platon_squeeze_details          
;
TITL cdm_a.res in P-1
CELL   12.7715   13.3164   13.7049     89.62     76.35     72.06
SPGR P-1
# Solvent Accessible Volume =       209
# Electrons Found in S.A.V. =        70
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others
Q101 0.042 0.794 0.033 !       3.65 eA-3
Q102 0.577 0.540 0.139 !       2.94 eA-3
C103 0.130 0.065 0.046 !       2.80 eA-3
C104 0.972 0.815 0.019 !       2.80 eA-3
Q105 0.783 0.247 0.011 !       2.75 eA-3
Q106 0.205 0.565 0.245 !       2.74 eA-3
C107 0.792 0.105 0.031 !       2.69 eA-3
Q108 0.579 0.596 0.251 !       2.64 eA-3
Q109 0.676 0.323 0.020 !       2.59 eA-3
Q110 0.396 0.588 0.316 !       2.40 eA-3
Q111 0.221 0.777 0.092 !       2.39 eA-3
C112 0.247 0.735 0.070 !       2.38 eA-3
Q113 0.607 0.415 0.310 !       2.36 eA-3
Q114 0.442 0.438 0.346 !       2.33 eA-3
Q115 0.381 0.469 0.394 !       2.31 eA-3
Q116 0.425 0.501 0.374 !       2.30 eA-3
Q117 0.373 0.573 0.198 !       2.27 eA-3
Q118 0.152 0.016 0.315 !       2.22 eA-3
Q119 0.809 0.195 0.015 !       2.18 eA-3
C120 0.094 0.942 0.028 !       2.17 eA-3
Q121 0.234 0.468 0.397 !       2.15 eA-3
Q122 0.266 0.698 0.145 !       2.14 eA-3
Q123 0.548 0.624 0.442 !       2.13 eA-3
Q124 0.824 0.389 0.143 !       2.11 eA-3
Q125 0.329 0.716 0.383 !       2.05 eA-3
Q126 0.670 0.330 0.170 !       2.02 eA-3
Q127 0.771 0.567 0.197 !       1.99 eA-3
Q128 0.392 0.660 0.438 !       1.95 eA-3
Q129 0.719 0.818 0.112 !       1.92 eA-3
Q130 0.515 0.632 0.284 !       1.89 eA-3
Q131 0.347 0.579 0.094 !       1.87 eA-3
Q132 0.412 0.388 0.075 !       1.87 eA-3
Q133 0.287 0.192 0.356 !       1.84 eA-3
Q134 0.452 0.266 0.426 !       1.82 eA-3
Q135 0.121 0.111 0.311 !       1.82 eA-3
Q136 0.755 0.206 0.254 !       1.78 eA-3
Q137 0.440 0.554 0.136 !       1.76 eA-3
Q138 0.681 0.328 0.497 !       1.75 eA-3
Q139 0.717 0.275 0.437 !       1.73 eA-3
C140 0.154 0.859 0.061 !       1.73 eA-3
Q141 0.547 0.842 0.138 !       1.72 eA-3
Q142 0.749 0.241 0.504 !       1.70 eA-3
Q143 0.171 0.875 0.124 !       1.70 eA-3
Q144 0.593 0.853 0.096 !       1.68 eA-3
Q145 0.218 0.761 0.387 !       1.67 eA-3
Q146 0.418 0.248 0.425 !       1.66 eA-3
Q147 0.560 0.652 0.265 !       1.66 eA-3
Q148 0.876 0.235 0.112 !       1.65 eA-3
Q149 0.298 0.904 0.018 !       1.65 eA-3
Q150 0.948 0.641 0.108 !       1.64 eA-3
Q151 0.831 0.223 0.077 !       1.64 eA-3
Q152 0.456 0.313 0.190 !       1.64 eA-3
Q153 0.644 0.312 0.112 !       1.63 eA-3
Q154 0.581 0.735 0.137 !       1.63 eA-3
Q155 0.849 0.919 0.417 !       1.63 eA-3
Q156 0.715 0.466 0.451 !       1.62 eA-3
Q157 0.594 0.393 0.490 !       1.62 eA-3
Q158 0.542 0.599 0.204 !       1.61 eA-3
Q159 0.395 0.549 0.082 !       1.61 eA-3
Q160 0.512 0.438 0.043 !       1.60 eA-3
Q161 0.064 0.123 0.107 !       1.60 eA-3
Q162 0.443 0.791 0.339 !       1.58 eA-3
Q163 0.700 0.321 0.108 !       1.58 eA-3
Q164 0.453 0.815 0.373 !       1.58 eA-3
Q165 0.044 0.170 0.488 !       1.58 eA-3
C166 0.860 0.114-0.007 !       1.57 eA-3
Q167 0.839 0.244 0.045 !       1.57 eA-3
Q168 0.431 0.920 0.137 !       1.56 eA-3
Q169 0.592 0.076 0.361 !       1.56 eA-3
Q170 0.355 0.247 0.236 !       1.56 eA-3
Q171 0.082 0.346 0.361 !       1.56 eA-3
Q172 0.454 0.656 0.482 !       1.54 eA-3
Q173 0.065 0.984 0.095 !       1.54 eA-3
Q174 0.129 0.596 0.077 !       1.53 eA-3
Q175 0.458 0.396 0.255 !       1.52 eA-3
Q176 0.418 0.454 0.250 !       1.52 eA-3
Q177 0.192 0.803 0.476 !       1.52 eA-3
Q178 0.563 0.339 0.016 !       1.51 eA-3
Q179 0.471 0.371 0.044 !       1.51 eA-3
Q180 0.206 0.732 0.469 !       1.51 eA-3
Q181 0.871 0.015 0.458 !       1.51 eA-3
Q182 0.579 0.801 0.076 !       1.50 eA-3
Q183 0.792 0.443 0.250 !       1.50 eA-3
Q184 0.170 0.497 0.093 !       1.49 eA-3
Q185 0.890 0.076 0.477 !       1.48 eA-3
Q186 0.276 0.786 0.409 !       1.47 eA-3
Q187 0.401 0.180 0.434 !       1.47 eA-3
Q188 0.699 0.466 0.270 !       1.47 eA-3
Q189 0.033 0.284 0.009 !       1.47 eA-3
Q190 0.533 0.549 0.444 !       1.46 eA-3
Q191 0.553 0.468 0.284 !       1.46 eA-3
Q192 0.598 0.633 0.313 !       1.46 eA-3
Q193 0.517 0.486 0.146 !       1.45 eA-3
Q194 0.517 0.745 0.106 !       1.45 eA-3
Q195 0.710 0.073 0.501 !       1.45 eA-3
Q196 0.372 0.472-0.004 !       1.45 eA-3
Q197 0.596 0.537 0.487 !       1.45 eA-3
Q198 0.282 0.664 0.064 !       1.44 eA-3
Q199 0.280 0.934 0.218 !       1.44 eA-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 0.000 0.000 0.000 210 70 ' '

_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 2.704
_oxdiff_exptl_absorpt_empirical_full_min 0.501
