# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_shelx
_audit_block_doi                 10.5517/ccdc.csd.cc288vp3
_database_code_depnum_ccdc_archive 'CCDC 2093885'
loop_
_audit_author_name
_audit_author_address
'Artem Kuznetsov'
;Sobolev institute of geology and mineralogy
Russia
;
_audit_update_record             
;
2021-07-02 deposited with the CCDC.	2021-09-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        Borate
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'B2 Eu0.98 O6 Sc1.02'
_chemical_formula_weight         314.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 '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'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   4.89400(14)
_cell_length_b                   4.89400(14)
_cell_length_c                   16.2663(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     337.40(2)
_cell_formula_units_Z            3
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2160
_cell_measurement_theta_min      3.7070
_cell_measurement_theta_max      27.0300

_exptl_crystal_description       Borate
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    4.644
_exptl_crystal_F_000             426
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    15.265
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.65509
_exptl_absorpt_correction_T_max  1.00000
_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   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  
'esperanto-CrysAlisPro-abstract goniometer imported esperanto images'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 'CCD plate'
_diffrn_reflns_number            3591
_diffrn_reflns_av_unetI/netI     0.0164
_diffrn_reflns_av_R_equivalents  0.0734
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.7579
_diffrn_reflns_theta_max         27.0137
_diffrn_reflns_theta_full        26.9549
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             167
_reflns_number_gt                151
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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.
;

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0180P)²+2.1114P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.0108(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         167
_refine_ls_number_parameters     19
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0193
_refine_ls_R_factor_gt           0.0179
_refine_ls_wR_factor_ref         0.0492
_refine_ls_wR_factor_gt          0.0481
_refine_ls_goodness_of_fit_ref   1.310
_refine_ls_restrained_S_all      1.310
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Sc1 Sc 0.000000 0.000000 0.000000 0.0156(4) Uani 0.511(11) 6 d S T P A 1
Sc2 Sc 0.000000 0.000000 0.500000 0.0156(4) Uani 0.511(11) 6 d S T P A 1
Eu1 Eu 0.000000 0.000000 0.000000 0.0156(4) Uani 0.489(11) 6 d S T P A 2
Eu2 Eu 0.000000 0.000000 0.500000 0.0156(4) Uani 0.489(11) 6 d S T P A 2
O1 O 0.7220(7) 0.0021(8) 0.25071(17) 0.0305(11) Uani 1 1 d . . . . .
B1 B 0.000000 0.000000 0.2507(4) 0.0171(17) Uani 1 3 d S T P . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Sc1 0.0184(4) 0.0184(4) 0.0100(5) 0.000 0.000 0.0092(2)
Sc2 0.0185(4) 0.0185(4) 0.0098(5) 0.000 0.000 0.0092(2)
Eu1 0.0184(4) 0.0184(4) 0.0100(5) 0.000 0.000 0.0092(2)
Eu2 0.0185(4) 0.0185(4) 0.0098(5) 0.000 0.000 0.0092(2)
O1 0.0233(16) 0.042(2) 0.0335(17) 0.0019(12) 0.0033(13) 0.0221(15)
B1 0.016(2) 0.016(2) 0.020(4) 0.000 0.000 0.0079(12)

_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
Sc1 O1 2.224(3) 15_445 ?
Sc1 O1 2.224(3) 9_554 ?
Sc1 O1 2.224(3) 14_455 ?
Sc1 O1 2.224(3) 8_544 ?
Sc1 O1 2.224(3) 7_444 ?
Sc1 O1 2.224(3) 13 ?
Sc2 O1 2.249(3) 16_545 ?
Sc2 O1 2.249(3) 4_455 ?
Sc2 O1 2.249(3) 18_445 ?
Sc2 O1 2.249(3) 5_445 ?
Sc2 O1 2.249(3) 17 ?
Sc2 O1 2.249(3) 6 ?
Eu1 O1 2.224(3) 15_445 ?
Eu1 O1 2.224(3) 9_554 ?
Eu1 O1 2.224(3) 14_455 ?
Eu1 O1 2.224(3) 8_544 ?
Eu1 O1 2.224(3) 13 ?
Eu1 O1 2.224(3) 7_444 ?
Eu1 B1 3.129(3) 13 ?
Eu1 B1 3.129(3) 7_444 ?
Eu1 B1 3.129(3) 13_445 ?
Eu1 B1 3.129(3) 7_554 ?
Eu1 B1 3.129(3) 13_455 ?
Eu1 B1 3.129(3) 7_544 ?
Eu2 O1 2.249(3) 16_545 ?
Eu2 O1 2.249(3) 4_455 ?
Eu2 O1 2.249(3) 18_445 ?
Eu2 O1 2.249(3) 6 ?
Eu2 O1 2.249(3) 17 ?
Eu2 O1 2.249(3) 5_445 ?
Eu2 B1 3.139(3) 16_445 ?
Eu2 B1 3.139(3) 4 ?
Eu2 B1 3.139(3) 16 ?
Eu2 B1 3.139(3) 4_445 ?
Eu2 B1 3.139(3) 16_545 ?
Eu2 B1 3.139(3) 4_455 ?
O1 B1 1.366(3) 1_655 ?

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 Sc1 O1 180.0(2) 15_445 9_554 ?
O1 Sc1 O1 87.26(11) 15_445 14_455 ?
O1 Sc1 O1 92.74(11) 9_554 14_455 ?
O1 Sc1 O1 92.74(11) 15_445 8_544 ?
O1 Sc1 O1 87.26(11) 9_554 8_544 ?
O1 Sc1 O1 180.00(18) 14_455 8_544 ?
O1 Sc1 O1 92.74(11) 15_445 7_444 ?
O1 Sc1 O1 87.26(11) 9_554 7_444 ?
O1 Sc1 O1 92.74(11) 14_455 7_444 ?
O1 Sc1 O1 87.26(11) 8_544 7_444 ?
O1 Sc1 O1 87.26(11) 15_445 13 ?
O1 Sc1 O1 92.74(11) 9_554 13 ?
O1 Sc1 O1 87.26(11) 14_455 13 ?
O1 Sc1 O1 92.74(11) 8_544 13 ?
O1 Sc1 O1 180.00(19) 7_444 13 ?
O1 Sc2 O1 180.0 16_545 4_455 ?
O1 Sc2 O1 86.90(11) 16_545 18_445 ?
O1 Sc2 O1 93.10(11) 4_455 18_445 ?
O1 Sc2 O1 93.10(11) 16_545 5_445 ?
O1 Sc2 O1 86.90(11) 4_455 5_445 ?
O1 Sc2 O1 93.10(11) 18_445 5_445 ?
O1 Sc2 O1 86.90(11) 16_545 17 ?
O1 Sc2 O1 93.10(11) 4_455 17 ?
O1 Sc2 O1 86.90(11) 18_445 17 ?
O1 Sc2 O1 180.0 5_445 17 ?
O1 Sc2 O1 93.10(11) 16_545 6 ?
O1 Sc2 O1 86.90(11) 4_455 6 ?
O1 Sc2 O1 180.0 18_445 6 ?
O1 Sc2 O1 86.90(11) 5_445 6 ?
O1 Sc2 O1 93.10(11) 17 6 ?
O1 Eu1 O1 180.0(2) 15_445 9_554 ?
O1 Eu1 O1 87.26(11) 15_445 14_455 ?
O1 Eu1 O1 92.74(11) 9_554 14_455 ?
O1 Eu1 O1 92.74(11) 15_445 8_544 ?
O1 Eu1 O1 87.26(11) 9_554 8_544 ?
O1 Eu1 O1 180.00(18) 14_455 8_544 ?
O1 Eu1 O1 87.26(11) 15_445 13 ?
O1 Eu1 O1 92.74(11) 9_554 13 ?
O1 Eu1 O1 87.26(11) 14_455 13 ?
O1 Eu1 O1 92.74(11) 8_544 13 ?
O1 Eu1 O1 92.74(11) 15_445 7_444 ?
O1 Eu1 O1 87.26(11) 9_554 7_444 ?
O1 Eu1 O1 92.74(11) 14_455 7_444 ?
O1 Eu1 O1 87.26(11) 8_544 7_444 ?
O1 Eu1 O1 180.00(19) 13 7_444 ?
O1 Eu1 B1 22.35(9) 15_445 13 ?
O1 Eu1 B1 157.65(9) 9_554 13 ?
O1 Eu1 B1 108.07(12) 14_455 13 ?
O1 Eu1 B1 71.93(12) 8_544 13 ?
O1 Eu1 B1 80.53(9) 13 13 ?
O1 Eu1 B1 99.47(9) 7_444 13 ?
O1 Eu1 B1 157.65(9) 15_445 7_444 ?
O1 Eu1 B1 22.35(9) 9_554 7_444 ?
O1 Eu1 B1 71.93(12) 14_455 7_444 ?
O1 Eu1 B1 108.07(12) 8_544 7_444 ?
O1 Eu1 B1 99.47(9) 13 7_444 ?
O1 Eu1 B1 80.53(9) 7_444 7_444 ?
B1 Eu1 B1 180.0(2) 13 7_444 ?
O1 Eu1 B1 80.53(9) 15_445 13_445 ?
O1 Eu1 B1 99.47(9) 9_554 13_445 ?
O1 Eu1 B1 22.35(9) 14_455 13_445 ?
O1 Eu1 B1 157.65(9) 8_544 13_445 ?
O1 Eu1 B1 108.07(12) 13 13_445 ?
O1 Eu1 B1 71.93(12) 7_444 13_445 ?
B1 Eu1 B1 102.88(12) 13 13_445 ?
B1 Eu1 B1 77.12(12) 7_444 13_445 ?
O1 Eu1 B1 99.47(9) 15_445 7_554 ?
O1 Eu1 B1 80.53(9) 9_554 7_554 ?
O1 Eu1 B1 157.65(9) 14_455 7_554 ?
O1 Eu1 B1 22.35(9) 8_544 7_554 ?
O1 Eu1 B1 71.93(12) 13 7_554 ?
O1 Eu1 B1 108.07(12) 7_444 7_554 ?
B1 Eu1 B1 77.12(12) 13 7_554 ?
B1 Eu1 B1 102.88(12) 7_444 7_554 ?
B1 Eu1 B1 180.0(2) 13_445 7_554 ?
O1 Eu1 B1 108.07(12) 15_445 13_455 ?
O1 Eu1 B1 71.93(12) 9_554 13_455 ?
O1 Eu1 B1 80.53(9) 14_455 13_455 ?
O1 Eu1 B1 99.47(9) 8_544 13_455 ?
O1 Eu1 B1 22.35(9) 13 13_455 ?
O1 Eu1 B1 157.65(9) 7_444 13_455 ?
B1 Eu1 B1 102.88(12) 13 13_455 ?
B1 Eu1 B1 77.12(12) 7_444 13_455 ?
B1 Eu1 B1 102.88(12) 13_445 13_455 ?
B1 Eu1 B1 77.12(12) 7_554 13_455 ?
O1 Eu1 B1 71.93(12) 15_445 7_544 ?
O1 Eu1 B1 108.07(12) 9_554 7_544 ?
O1 Eu1 B1 99.47(9) 14_455 7_544 ?
O1 Eu1 B1 80.53(9) 8_544 7_544 ?
O1 Eu1 B1 157.65(9) 13 7_544 ?
O1 Eu1 B1 22.35(9) 7_444 7_544 ?
B1 Eu1 B1 77.12(12) 13 7_544 ?
B1 Eu1 B1 102.88(12) 7_444 7_544 ?
B1 Eu1 B1 77.12(12) 13_445 7_544 ?
B1 Eu1 B1 102.88(12) 7_554 7_544 ?
B1 Eu1 B1 180.0(2) 13_455 7_544 ?
O1 Eu2 O1 180.0 16_545 4_455 ?
O1 Eu2 O1 86.90(11) 16_545 18_445 ?
O1 Eu2 O1 93.10(11) 4_455 18_445 ?
O1 Eu2 O1 93.10(11) 16_545 6 ?
O1 Eu2 O1 86.90(11) 4_455 6 ?
O1 Eu2 O1 180.0 18_445 6 ?
O1 Eu2 O1 86.90(11) 16_545 17 ?
O1 Eu2 O1 93.10(11) 4_455 17 ?
O1 Eu2 O1 86.90(11) 18_445 17 ?
O1 Eu2 O1 93.10(11) 6 17 ?
O1 Eu2 O1 93.10(11) 16_545 5_445 ?
O1 Eu2 O1 86.90(11) 4_455 5_445 ?
O1 Eu2 O1 93.10(11) 18_445 5_445 ?
O1 Eu2 O1 86.90(11) 6 5_445 ?
O1 Eu2 O1 180.0 17 5_445 ?
O1 Eu2 B1 22.50(9) 16_545 16_445 ?
O1 Eu2 B1 157.50(9) 4_455 16_445 ?
O1 Eu2 B1 79.96(9) 18_445 16_445 ?
O1 Eu2 B1 100.04(9) 6 16_445 ?
O1 Eu2 B1 107.72(12) 17 16_445 ?
O1 Eu2 B1 72.28(12) 5_445 16_445 ?
O1 Eu2 B1 157.50(9) 16_545 4 ?
O1 Eu2 B1 22.50(9) 4_455 4 ?
O1 Eu2 B1 100.04(9) 18_445 4 ?
O1 Eu2 B1 79.96(9) 6 4 ?
O1 Eu2 B1 72.28(12) 17 4 ?
O1 Eu2 B1 107.72(12) 5_445 4 ?
B1 Eu2 B1 180.0 16_445 4 ?
O1 Eu2 B1 107.72(12) 16_545 16 ?
O1 Eu2 B1 72.28(12) 4_455 16 ?
O1 Eu2 B1 22.50(9) 18_445 16 ?
O1 Eu2 B1 157.50(9) 6 16 ?
O1 Eu2 B1 79.96(9) 17 16 ?
O1 Eu2 B1 100.04(9) 5_445 16 ?
B1 Eu2 B1 102.46(12) 16_445 16 ?
B1 Eu2 B1 77.54(12) 4 16 ?
O1 Eu2 B1 72.28(12) 16_545 4_445 ?
O1 Eu2 B1 107.72(12) 4_455 4_445 ?
O1 Eu2 B1 157.50(9) 18_445 4_445 ?
O1 Eu2 B1 22.50(9) 6 4_445 ?
O1 Eu2 B1 100.04(9) 17 4_445 ?
O1 Eu2 B1 79.96(9) 5_445 4_445 ?
B1 Eu2 B1 77.54(12) 16_445 4_445 ?
B1 Eu2 B1 102.46(12) 4 4_445 ?
B1 Eu2 B1 180.0 16 4_445 ?
O1 Eu2 B1 79.96(9) 16_545 16_545 ?
O1 Eu2 B1 100.04(9) 4_455 16_545 ?
O1 Eu2 B1 107.72(12) 18_445 16_545 ?
O1 Eu2 B1 72.28(12) 6 16_545 ?
O1 Eu2 B1 22.50(9) 17 16_545 ?
O1 Eu2 B1 157.50(9) 5_445 16_545 ?
B1 Eu2 B1 102.46(12) 16_445 16_545 ?
B1 Eu2 B1 77.54(12) 4 16_545 ?
B1 Eu2 B1 102.46(12) 16 16_545 ?
B1 Eu2 B1 77.54(12) 4_445 16_545 ?
O1 Eu2 B1 100.04(9) 16_545 4_455 ?
O1 Eu2 B1 79.96(9) 4_455 4_455 ?
O1 Eu2 B1 72.28(12) 18_445 4_455 ?
O1 Eu2 B1 107.72(12) 6 4_455 ?
O1 Eu2 B1 157.50(9) 17 4_455 ?
O1 Eu2 B1 22.50(9) 5_445 4_455 ?
B1 Eu2 B1 77.54(12) 16_445 4_455 ?
B1 Eu2 B1 102.46(12) 4 4_455 ?
B1 Eu2 B1 77.54(12) 16 4_455 ?
B1 Eu2 B1 102.46(12) 4_445 4_455 ?
B1 Eu2 B1 180.0(2) 16_545 4_455 ?
B1 O1 Sc1 119.4(3) 1_655 4 ?
B1 O1 Sc2 118.4(2) 1_655 7_544 ?
Sc1 O1 Sc2 122.18(11) 4 7_544 ?
O1 B1 O1 120.000(2) 3_665 2_545 ?
O1 B1 O1 120.000(2) 3_665 1_455 ?
O1 B1 O1 120.000(3) 2_545 1_455 ?
O1 B1 Eu1 141.1(3) 3_665 4_445 ?
O1 B1 Eu1 38.26(18) 2_545 4_445 ?
O1 B1 Eu1 90.32(19) 1_455 4_445 ?
O1 B1 Eu1 90.32(19) 3_665 4_455 ?
O1 B1 Eu1 141.1(3) 2_545 4_455 ?
O1 B1 Eu1 38.26(18) 1_455 4_455 ?
O1 B1 Eu2 141.5(3) 3_665 7_444 ?
O1 B1 Eu2 89.68(19) 2_545 7_444 ?
O1 B1 Eu2 39.06(18) 1_455 7_444 ?
O1 B1 Eu2 39.06(18) 3_665 7_554 ?
O1 B1 Eu2 141.5(3) 2_545 7_554 ?
O1 B1 Eu2 89.68(19) 1_455 7_554 ?

_refine_diff_density_max         0.426
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.119

_shelx_res_file                  
;
TITL euscb2o6_r-3c in R-3
    shelx.res
    created by SHELXL-2017/1 at 10:53:19 on 02-Jul-2021
CELL  0.71073   4.8940   4.8940  16.2663   90.000   90.000  120.000
ZERR     3.00  0.000138  0.000138   0.000546    0.000    0.000    0.000
LATT 3
SYMM   -y, x-y, z
SYMM   -x+y, -x, z
SFAC  B    EU   O    SC
UNIT  6 3 18 3
MERG   2
ACTA
EADP SC1 EU1
EXYZ SC1 EU1
EADP SC2 EU2
EXYZ SC2 EU2
PLAN   20
BOND
L.S.   4
WGHT    0.018000    2.111400
EXTI    0.010782
FVAR       0.31660   0.51142
PART1
SC1   4    0.000000    0.000000    0.000000    20.16666    0.01836    0.01836 =
         0.01001    0.00000    0.00000    0.00918
SC2   4    0.000000    0.000000    0.500000    20.16666    0.01849    0.01849 =
         0.00985    0.00000    0.00000    0.00924
PART2
EU1   2    0.000000    0.000000    0.000000   -20.16666    0.01836    0.01836 =
         0.01001    0.00000    0.00000    0.00918
EU2   2    0.000000    0.000000    0.500000   -20.16666    0.01849    0.01849 =
         0.00985    0.00000    0.00000    0.00924
PART0
O1    3    0.722004    0.002101    0.250712    11.00000    0.02327    0.04244 =
         0.03353    0.00194    0.00328    0.02212
B1    1    0.000000    0.000000    0.250657    10.33333    0.01580    0.01580 =
         0.01978    0.00000    0.00000    0.00790
HKLF    4




REM  euscb2o6_r-3c in R-3
REM R1 =  0.0179 for     151 Fo > 4sig(Fo)  and  0.0193 for all     167 data
REM     19 parameters refined using      0 restraints

END

WGHT      0.0180      2.1115

REM Highest difference peak  0.426,  deepest hole -0.438,  1-sigma level  0.119
Q1    1  -0.2224 -0.1401  0.4874  11.00000  0.05    0.43
Q2    1  -0.1166  0.1135  0.0134  11.00000  0.05    0.33
Q3    1   0.7800  0.2647  0.2702  11.00000  0.05    0.28
Q4    1   0.5029  0.0901  0.2172  11.00000  0.05    0.26
Q5    1   0.0000  0.0000  0.3235  10.33333  0.05    0.23
Q6    1  -0.0205  0.1339  0.2801  11.00000  0.05    0.22
Q7    1   0.2305  0.1505  0.4577  11.00000  0.05    0.21
Q8    1   0.5532 -0.1933  0.2401  11.00000  0.05    0.19
Q9    1  -0.1139  0.0299  0.3321  11.00000  0.05    0.18
Q10   1   0.0000  0.0000  0.1740  10.33333  0.05    0.17
Q11   1   0.5879 -0.3069  0.2754  11.00000  0.05    0.17
Q12   1   0.7854 -0.0436  0.1763  11.00000  0.05    0.16
Q13   1   0.4933 -0.1138  0.2976  11.00000  0.05    0.16
Q14   1   0.9761  0.2890  0.2555  11.00000  0.05    0.14
Q15   1   0.6052 -0.0604  0.3348  11.00000  0.05    0.13
Q16   1   0.7088  0.0307  0.1647  11.00000  0.05    0.12
Q17   1   0.6670  0.1534  0.1989  11.00000  0.05    0.11
;
_shelx_res_checksum              78814

_shelx_hkl_file                  
;
   0   0  -3 0.47771 0.25360   4
   0   0   3 1.54018 0.34901   1
   0   0   3 0.63473 0.26114   3
   0   0   3 0.67625 0.27904   4
   0   0  -3 0.78327 0.30832   1
   0   0  -3 1.08056 0.32479   3
   0   0   3 1.13687 0.30474   2
   0   0   6 765.972 8.28821   2
   0   0   6 743.748 8.78291   1
   0   0   6 758.340 8.03491   3
   0   0  -6 821.163 8.23630   2
   0   0  -6 807.450 8.82318   4
   0   0  -6 777.860 8.80969   1
   0   0   6 683.143 8.53928   4
   0   0  -6 841.978 8.69298   3
   0   0  -9 2.08131 1.04867   1
   0   0  -9 1.32763 0.72241   4
   0   0   9 0.42858 0.61093   2
   0   0   9 1.93158 0.72133   3
   0   0   9 0.13549 0.57091   4
   0   0  -9 1.48558 0.65516   2
   0   0   9 2.49208 0.98755   1
   0   0   9 1.03732 0.51206   3
   0   0  12 3570.68 28.1291   4
   0   0  12 2942.74 25.8346   1
   0   0  12 3089.15 24.8301   2
   0   0 -12 3305.11 26.4209   1
   0   0  12 3105.29 23.7854   3
   0   0  12 3273.94 22.9638   3
   0   0 -12 3313.65 23.5450   2
   0   0 -12 3563.26 26.7879   4
   0   0  15 0.23768 0.81833   3
   0   0  15 0.36068 0.74314   3
   0   0 -15 0.15524 0.70084   4
   0   0 -15-0.82157 0.83183   2
   0   0  15-0.53235 0.85168   1
   0   0  15 1.82899 1.06583   4
   0   0  15-0.52675 1.00150   2
   0   0 -15-0.23390 0.77858   1
   0   0 -18 503.320 12.6796   4
   0   0  18 505.185 14.0235   1
   0   0  18 479.284 11.3608   3
   0   0  18 560.421 12.8956   2
   0   0  18 606.566 13.7184   2
   0   0  18 495.106 11.4260   3
   0   0 -18 534.797 13.6334   1
   0   0  18 606.814 14.3217   4
   1  -1  20 749.636 14.7839   3
  -1   1 -20 722.590 15.5950   4
   1  -1  20 729.998 16.2175   4
  -1   0  20 777.401 16.5869   4
  -1   0  20 729.202 12.8599   3
   1   0 -20 749.411 16.6696   1
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  -1   1 -20 777.732 18.0464   1
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  -1   1 -20 784.548 15.7951   2
   0  -1 -20 799.836 18.9115   1
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   0   1  20 845.064 18.9007   2
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   0   1  20 756.687 16.8750   3
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  -1   0  17 1.07307 1.41069   1
   0  -1 -17 0.72170 1.48923   1
   0   1  17-0.27376 1.22973   4
   1  -1  17 2.47511 1.23548   4
   0   1  17 0.68349 1.25886   3
   0   1  17 0.70339 1.34095   2
   0  -1 -17 2.79296 1.52395   4
   1   0 -17 0.28427 1.06725   1
  -1   1 -17 0.30236 1.12271   2
  -1   0  17 0.47275 0.97699   2
   0   1  17 2.02732 1.68559   1
   1  -1  17 1.55265 1.11807   3
   0   1  17 0.94517 1.10472   3
   1  -1  17-0.35953 1.12340   2
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  -1   0  17 2.42051 1.33935   4
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   1   0 -14 864.680 14.3260   4
   1  -1  14 1109.86 14.4560   3
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   1  -1  14 980.632 16.1600   2
   0  -1 -14 1061.74 17.6358   4
   0   1  14 1047.96 17.9575   4
  -1   0  14 995.603 12.5279   3
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   0   1  14 1110.66 17.6562   3
   1  -1  14 1157.16 19.3956   1
  -1   0  14 1138.01 13.7421   2
   1  -1  14 1093.29 14.5614   3
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   0   1  14 902.268 16.1119   1
  -1   1 -14 1122.91 15.2608   4
   0   1  14 1122.10 17.0429   3
  -1   1 -14 1118.43 15.6078   2
   1  -1  14 1169.30 16.0825   4
   1   0 -14 1150.64 16.0445   1
  -1   0  14 1100.82 16.4004   1
   0   1  14 1144.77 18.0015   2
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   0  -1 -14 898.914 16.3917   1
  -1   0  11 0.29958 0.39851   2
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   1   0 -11-0.17387 0.46808   1
   1  -1  11 0.31629 0.47530   4
   0   1  11 0.78956 0.69579   2
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   1   0 -11-0.12369 0.62389   4
   0  -1 -11 1.08982 0.94072   4
   1  -1  11 1.00425 0.87379   1
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   0  -1 -11 0.02833 0.53190   3
   0  -1 -11 0.80509 0.61931   1
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   1  -1  11-0.48401 0.57890   2
   1   0 -11 1.68323 0.66361   3
  -1   0  11 0.33387 0.58394   3
   0   1  11 0.64910 0.61549   2
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   1  -1  11-0.16597 0.42827   3
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   1   0  -8 3361.69 18.6912   1
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   0   1   8 2635.46 21.1701   1
   0   1   8 3091.12 23.2948   3
   1  -1   8 3261.25 19.2166   3
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   0   1   8 2751.65 22.4265   4
   0   1   8 3077.50 22.5953   2
   1  -1   8 3361.73 18.4400   4
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   0  -1  -8 3803.85 26.6059   3
   0   1   8 2765.96 22.7700   2
   1   0  -8 3289.42 22.4312   4
   1  -1   8 3381.12 23.2261   2
  -1   1  -8 3352.45 23.0005   1
   1  -1   8 3019.70 23.5814   1
   1  -1   5 1.63557 0.46581   3
   0  -1  -5 2.68075 0.88001   3
   1  -1   5 0.73948 0.38363   4
  -1   1  -5 1.92846 0.80741   1
  -1   0   5 4.03323 0.35724   2
  -1   0   5 1.45631 0.39041   3
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   0   1   5 4.02109 0.97116   3
   1  -1   5 0.69250 0.39787   4
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   0   1   5 0.90461 0.71819   2
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   0   1   5 2.12545 0.78584   4
   1  -1   5 1.20992 0.60112   1
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   1   0  -2 2319.90 10.2423   3
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   1  -1   2 2141.71 12.9367   2
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   0   1   2 1887.35 13.0085   3
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   0  -1   1 3.35684 0.53645   2
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   1   0   1 3.61221 0.52808   1
   0   1  -1 2.48574 0.33313   4
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   1  -1  -1 4.33252 0.66851   4
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   1  -1  -4 4372.99 18.4997   1
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   1   0   4 4516.71 22.0340   2
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   0   1  -7 0.74134 0.42981   2
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   1   0   7 1.05219 0.65744   4
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   1   0   7 0.18807 0.63430   2
  -1   0 -10 1679.32 17.6198   4
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   1   0  10 1577.69 17.0694   3
   1   0  10 1714.29 19.6370   2
   1   0  10 1647.96 19.2036   1
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   0  -1  10 1500.65 16.9231   1
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   1  -1 -10 1317.85 15.8600   3
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   1   0  10 1696.31 17.3264   3
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   0   1 -10 1497.52 15.4855   1
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   0  -1  10 1596.40 11.6591   3
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   0  -1  10 1590.07 14.3945   2
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   1  -1 -10 1498.17 16.5160   1
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   1   0  16 1379.85 20.5204   4
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   1   0  19-0.87629 1.57467   3
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   1   0  19-1.52319 1.75848   4
   1   0  19 1.00424 1.73183   3
  -1   1  19-0.09031 1.48994   1
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   2   1  -5 51.5407 1.21037   2
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   2   1  -5 48.8679 1.15998   2
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   3  -1  -5 52.3526 2.25778   2
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   2  -3   5 64.0809 3.71643   2
   1   2   5 46.1455 3.13092   3
   3  -2   5 51.3113 3.19045   3
  -3   1   5 63.5637 3.40939   3
   1   2   5 48.1544 3.52122   2
   2   1  -5 57.0944 2.59757   4
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   3  -1  -5 48.3409 2.89347   3
   2  -3   5 50.6889 3.03462   3
   2   1  -5 50.7170 1.61714   1
  -1   3   5 43.7948 3.48182   3
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   1  -3  -5 54.5228 3.83150   2
   3  -2   5 57.1438 3.17582   4
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   1  -3  -5 60.3306 3.98453   3
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   3  -1  -5 60.0875 3.53935   4
   3  -2   5 58.7917 3.37517   1
  -1   3   5 43.4393 3.30188   1
   1  -3  -2 1960.03 21.1206   3
   2   1  -2 1707.50 12.5610   2
   3  -2   2 1862.36 15.7471   1
   3  -2   2 1976.00 18.8573   2
   1   2   2 1906.85 18.3165   2
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  -3   2  -2 2052.53 20.3461   2
  -2   3  -2 1994.91 18.0059   3
  -3   1   2 1891.91 17.6977   3
   2   1  -2 1936.21 15.2737   4
  -1   3   2 1504.21 16.5460   4
   3  -1  -2 1753.76 17.3574   4
   3  -2   2 1482.65 15.7098   4
   1   2   2 1853.70 18.0676   1
   2   1  -2 1897.38 12.4949   1
  -3   1   2 1938.06 16.7767   2
   1   2   2 1869.14 18.7075   3
   2  -3   2 1447.86 16.9455   2
   1   2   2 1701.64 16.8272   1
  -1   3   2 1462.38 17.2745   2
  -3   1   2 1842.25 17.6392   4
   2  -3   2 1889.88 15.8666   4
   1  -3  -2 1823.64 17.5895   4
   2   1  -2 1640.40 13.1647   3
   2  -3   2 1565.98 17.1121   1
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   1   2   2 1645.56 15.9243   3
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   3  -1  -2 1991.41 9.91236   1
   1  -3  -2 1910.93 20.8858   2
   1  -3  -2 1995.87 20.1258   1
   1   2   2 1729.03 18.3789   2
   1   2   2 1591.01 15.4446   4
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   2   1  -2 1912.70 11.5576   1
   2   1  -2 1655.25 13.8106   2
   3  -2   2 1911.79 18.9349   3
   3  -1  -2 1953.70 17.5522   3
  -2  -1   2 1603.89 13.7009   3
   2  -3   2 1935.35 18.9416   3
  -1   3   2 2046.85 20.3025   3
  -2  -1   2 1646.32 14.5202   4
  -2   3  -2 1910.60 14.1354   4
   3  -1  -2 1830.26 14.7621   2
  -3   2  -2 1630.68 15.7126   4
   1   2   2 1761.48 14.8666   4
  -1   3   2 1902.55 18.9896   1
  -2   3  -2 1943.73 19.1148   1
   3  -2  -1 86.1738 3.11454   1
   1  -3   1 75.1451 3.74656   1
  -3   1  -1 81.9467 3.83439   2
  -1   3  -1 81.1596 3.90957   1
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   1   2  -1 71.4850 2.83371   4
   2   1   1 83.4412 3.46935   2
   2  -3  -1 82.9271 4.01724   4
   1   2  -1 83.5149 3.25768   1
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   1  -3   1 107.462 3.43451   4
   1   2  -1 68.0543 2.47924   4
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   3  -2  -1 62.2877 3.58718   3
   3  -1   1 62.2811 3.42714   2
   2   1   1 83.9920 3.55249   4
   2   1   1 75.4722 3.12541   1
   2  -3  -1 82.0384 4.09350   2
   3  -1   1 83.9578 3.76425   4
  -2   3   1 91.5221 4.44694   2
   3  -2  -1 76.0490 3.46459   2
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   1  -3   1 80.5424 4.05010   2
   1   2  -1 83.8850 3.01021   3
   1   2  -1 92.1980 3.56119   2
   2   1   1 86.1201 3.41042   4
   2   1   1 95.1772 3.81733   3
   1   2  -1 79.3910 3.44772   1
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   2  -3  -1 79.2121 4.15151   3
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   1  -3   1 73.2488 3.73706   3
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   1   2  -1 97.5652 3.66947   3
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   2   1   4 2104.22 20.3854   2
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   1  -3   4 1811.81 7.72750   4
   1   2  -4 1733.07 11.6320   4
   1   2  -4 1755.57 13.9104   1
   3  -2  -4 1879.20 16.6948   2
   1   2  -4 1801.73 10.9244   4
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  -2   3   4 1650.73 19.0308   4
   2   1   4 2034.28 18.4198   4
   3  -1   4 1787.53 17.4993   4
   1  -3   4 1950.09 17.1003   3
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   2  -3  -4 1839.13 21.2115   4
   3  -1   4 1922.68 19.8113   2
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   2   1   4 1815.46 17.6021   1
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   1  -3   4 1436.89 17.0211   1
   1  -3   4 1774.94 18.3501   2
   3  -2  -4 1952.66 14.3857   1
   2  -3  -4 1964.40 20.2869   2
   2   1   4 2114.50 20.6423   3
   1   2  -4 1886.25 11.0788   3
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   1   2  -4 1848.25 12.9833   2
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   2   1   4 1785.23 17.7819   4
   3  -1   4 1916.22 17.7498   1
   2  -3  -4 1673.97 20.4508   3
   3  -2  -4 1922.99 19.3129   3
   1   2  -4 1632.87 11.8877   3
   3  -2  -4 1911.79 20.0032   4
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   2   1   4 1492.93 18.9137   3
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   1   2  -4 1782.86 14.0049   2
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   3  -1   7 38.8417 2.81402   4
   2   1   7 51.7831 3.55932   3
   1  -3   7 45.8839 3.22398   1
   2   1   7 49.0524 3.52259   2
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   2  -3  -7 55.8515 4.05266   4
   3  -1   7 53.3944 3.66470   2
   2   1   7 44.9054 3.17136   4
   1   2  -7 37.6827 1.54149   2
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   2   1   7 35.2456 3.08127   1
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   1  -3   7 42.3362 2.86788   2
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   2   1   7 44.6429 3.13978   4
   2  -3  -7 48.3180 3.67078   2
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   3  -1   7 44.9925 3.36940   1
   3  -1   7 47.0638 3.11111   4
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   3  -2  -7 55.6721 3.53392   3
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   1   2  -7 44.8701 2.44584   1
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   2  -3  -7 47.4021 4.00541   3
   2   1   7 52.4981 3.63961   3
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   2   1  10 1175.91 19.2083   2
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   2   1  10 1162.72 18.4095   1
   2   1  10 971.186 15.4097   4
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   3  -3  -6 718.744 14.6697   4
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   3   0   6 679.947 12.3941   4
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   3   0   6 772.035 13.5350   3
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   3  -3  -6 784.372 12.9124   2
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   3   0   6 802.426 12.9365   1
   0   3  -6 723.353 6.53385   3
  -3   3   6 732.143 14.2116   3
   3  -3  -6 766.514 14.3731   3
   3   0   6 860.685 14.8502   2
   0  -3   6 834.246 7.71504   3
   0   3  -6 812.216 12.4604   1
  -3   3   9-0.35228 0.85541   2
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   3   0   9-0.03171 0.78991   4
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   3  -3  -9-0.04407 1.27051   4
   3   0   9 1.70811 1.21244   1
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   3   0   9 2.14254 1.52724   2
   0   3  -9-0.48711 0.66271   1
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   3   0   9 0.09134 0.74011   4
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   3   0   9 0.73813 0.93772   3
   3   0  12 1468.68 21.6264   4
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   0  -3  12 1414.13 19.6635   1
   0   3 -12 1405.66 14.3668   2
   3   0  12 1392.29 23.5921   2
   3  -3 -12 1201.32 22.3015   4
   3   0  12 1097.96 17.9608   4
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   0  -3  12 1408.90 15.7472   2
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   3   0  12 1537.78 23.0357   3
   3   0  12 1200.18 22.0926   1
   0   3 -12 1375.33 19.4484   1
   3  -3 -12 1219.99 18.5435   2
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  -3   3  12 1158.46 20.4823   3
  -3   3  12 1285.65 19.4989   2
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   3   0  12 1380.32 22.0999   3
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   0  -3  15-0.41857 0.86358   2
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   3  -3 -15-1.33185 1.84089   3
   3   0  15 0.66860 1.64263   3
   3   0  15-0.04691 1.61155   4
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   3  -3 -15-0.82304 1.72128   4
   3   0  15-0.08402 1.18932   4
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   3   0  15-0.45732 1.99236   1
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   0  -3  15-1.03123 1.57071   1
   0   3 -15-0.01654 0.66304   2
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   3   0  15 0.05858 2.11979   2
   0   3 -15 0.75520 1.15038   1
   3   0  15-0.35106 1.73828   3
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   4  -2   0 1183.61 12.0211   1
   2   2   0 1163.81 13.1623   4
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   2   2   0 1211.88 13.2745   1
   2   2   0 971.824 13.3078   4
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   2  -4   0 1184.56 16.8614   1
   2  -4   0 1292.46 19.2929   2
   2   2   0 966.913 12.8333   2
   2   2   0 1292.33 15.1252   3
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   2   2   0 1306.04 16.2583   2
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   2   2   0 1288.12 16.5201   3
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   4  -2   3 25.5805 2.49719   4
   2   2  -3 28.5180 1.86798   1
   2   2   3 27.0714 2.27683   4
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  -4   2   3 26.2201 2.80540   4
   2   2  -3 27.2734 2.00406   4
   2   2   3 22.8634 2.37306   4
   2   2   3 28.8260 2.54746   2
   2   2  -3 26.6507 1.81756   2
   2   2  -3 30.7430 2.27421   1
  -4   2  -3 20.9657 2.57146   2
   2  -4   3 29.6028 2.09922   4
   2  -4  -3 29.6574 2.87887   4
   2  -4   3 34.4161 3.11853   1
   2   2   3 31.2301 2.59151   1
   4  -2   3 24.3027 2.60573   2
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  -4   2   3 24.1566 2.40770   2
   4  -2  -3 21.4385 1.54208   1
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   4  -2  -3 23.5958 2.09399   2
  -2   4   3 26.9730 2.96265   2
   2   2  -3 29.2269 2.01272   2
   2   2   3 27.9983 2.49222   1
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   2   2   3 30.0287 2.72323   3
   2  -4  -3 30.1152 2.92946   2
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   2   2  -3 30.3913 1.90633   3
   2  -4   3 30.8851 2.95453   2
   2  -4  -3 30.0074 2.90769   1
   2   2   3 29.9772 2.98304   2
  -4   2   3 22.1618 2.43971   3
   4  -2   3 37.9299 3.14487   3
  -2   4  -3 32.3041 2.62697   3
  -2   4  -3 23.2202 1.64706   4
   4  -2  -3 18.3586 2.18592   3
  -2   4   3 38.9457 3.09937   4
  -2   4   3 21.9088 2.69057   3
   2  -4   3 25.5987 2.51322   3
   2  -4  -3 18.8197 2.60274   3
   2   2  -3 22.7140 2.02338   3
   2   2   3 28.0537 2.73836   3
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   4  -2   3 24.7962 2.12576   1
   4  -2  -3 29.8808 2.94517   4
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  -4   2  -6 1075.46 15.6461   4
   2   2   6 1098.58 16.1116   4
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   2  -4  -6 1156.95 19.2167   4
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   4  -2   6 835.801 14.8552   4
  -4   2   6 1121.13 17.9982   4
   2  -4   6 1074.59 17.4461   1
   2   2  -6 916.757 10.7481   4
   2   2   6 1074.49 17.0363   2
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   4  -2  -6 942.875 16.0933   4
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   2   2  -6 1057.10 7.90276   2
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   2  -4   6 1246.36 9.91731   4
   2   2  -6 1112.07 12.0569   1
   2   2   6 1046.72 16.4557   4
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   4  -2   6 1065.96 17.8410   2
   2   2   6 1087.60 17.1064   1
   2   2  -6 1117.24 7.88641   2
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   2  -4   6 1096.14 17.6513   2
   4  -2  -6 1089.54 13.3562   2
   2   2   6 1153.65 17.5289   3
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   2  -4  -6 1098.32 19.2052   2
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   2   2   6 1225.59 20.3256   2
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   4  -2   6 1159.79 18.6275   3
   2   2  -6 929.991 7.82562   3
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   4  -2  -6 1020.32 15.5149   3
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   2  -4   6 1074.02 15.8455   3
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   2  -4  -6 1158.77 21.0436   3
   2   2  -6 965.502 9.97081   1
   2   2  -6 1086.45 9.96546   3
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   2   2   6 1197.25 19.1900   3
   4  -2   6 981.980 14.7070   1
   4  -2   9 14.8064 2.65817   3
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   4  -2   9 7.89496 1.71163   1
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   2   2   9 12.5499 2.35138   3
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   2   2  -9 11.7010 1.42472   4
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   4  -2  -9 13.7482 2.31058   4
   4  -2   9 12.1464 1.91763   4
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   2  -4   9 18.3683 2.63696   2
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   2  -4  -9 15.7707 2.70226   4
   2   2   9 14.1714 2.23997   4
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   2   2   9 21.9248 2.87928   3
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   4  -2  -9 14.7628 1.67301   2
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   2   2  -9 12.9718 1.41131   1
   2   2   9 16.6619 2.70077   2
   2   2   9 15.6511 2.21451   4
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   2   2   9 16.6601 2.67173   2
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   4  -2   9 8.67201 2.48979   2
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   4  -2 -12 690.534 14.6210   3
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   2   2  12 611.471 15.9557   3
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   2   2  15 3.31748 2.49565   4
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   4  -1 -13 3.32466 1.35851   3
   1   3  13 0.05854 1.54044   3
   1   3  13-0.35260 1.80786   2
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   4  -3  13 0.47749 1.98261   1
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   4  -1 -13 4.29965 1.95165   4
   1   3  13 1.73376 1.74114   4
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   4  -3  13 1.32884 1.15969   4
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   4  -3  10 581.840 12.4994   4
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   1  -4 -10 599.591 15.0132   4
   3  -4  10 521.263 8.12179   4
   4  -3  10 537.337 11.1888   4
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   3   1 -10 572.459 11.5351   4
   3  -4  10 598.837 14.6795   2
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   4  -1 -10 520.018 13.0613   4
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   4  -3  10 527.027 13.2581   3
   3  -4  10 531.452 11.9784   3
   4  -1 -10 499.652 10.5650   3
  -1   4  10 394.516 13.9627   3
   3   1 -10 603.165 6.76226   3
   1   3  10 631.601 16.1489   3
   1  -4 -10 589.920 16.1508   3
   4  -3  10 557.537 13.8976   1
  -4   3 -10 612.661 15.0002   2
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   3  -4   7 6.73387 1.75852   2
   1   3   7 4.52522 1.44688   1
   4  -3   7 5.10613 1.61826   3
   3  -4   7 4.75048 1.58933   3
   4  -1  -7 2.64437 0.97135   3
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  -1   4   7 4.09248 1.78269   3
   1   3   7 7.74819 1.94927   3
   1   3   7 6.34370 1.89473   2
   1  -4  -7 9.79507 2.17623   3
   1   3   7 6.67390 1.70954   1
  -1   4   7 4.84354 1.50290   1
   4  -3   7 5.72946 1.34228   4
  -4   3  -7 5.99497 1.31951   4
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  -3  -1   7 4.19497 1.13776   4
  -4   1   7 4.71316 1.69322   4
   4  -3   7 7.11265 1.55147   1
   3   1  -7 3.51800 1.00213   4
   3  -4   7 7.05559 1.26410   4
   4  -1  -7 5.69387 1.60213   4
  -1   4   7 6.13115 1.72856   4
   1   3   7 5.26052 1.57758   4
   1  -4  -7 5.56701 1.40185   4
   1  -4  -7 8.40513 2.15562   2
  -1  -3  -7 6.31040 1.63761   4
   4  -1  -7 7.24036 0.92592   2
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   3   1  -7 5.46515 0.95183   3
   1   3   7 8.13968 1.82248   2
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   1   3   7 2.40079 1.05066   3
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   4  -3   7 3.54593 1.33743   2
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   4  -3   4 1377.41 17.0845   1
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   1   3   4 1558.18 20.8727   2
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   3   1  -4 1419.15 15.7983   4
   4  -1  -4 1259.89 17.3260   4
   3  -4   4 1614.88 17.6782   4
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   1   3   4 1471.15 20.2678   1
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   1   3   4 1629.26 20.4925   4
   3  -4   4 1485.92 19.6961   1
   4  -3   4 1271.75 17.5725   4
   1  -4  -4 1344.87 17.7055   4
   3   1  -4 1370.89 11.0033   2
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   4  -3   4 1613.37 21.8458   2
   4  -1  -4 1585.77 14.6933   2
   1   3   4 1478.70 19.0752   1
   3  -4   4 1238.47 19.3351   2
  -1   4   4 1510.47 21.1489   2
   1   3   4 1508.19 19.0865   3
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   1   3   4 1419.84 20.1697   2
   3   1  -4 1469.04 12.6057   2
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   1  -4  -4 1636.31 24.0734   2
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   3   1  -4 1414.57 14.3457   3
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   4  -3   4 1443.58 20.4666   3
   4  -1  -4 1550.00 18.2641   3
   3  -4   4 1581.38 20.6139   3
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   1   3   4 1430.87 21.3747   3
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   3   1  -1 6.65422 1.13773   3
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   4  -3   1 7.70224 1.62323   3
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   3  -4   1 8.25212 1.71547   3
   1   3   1 8.27172 1.70578   2
   4  -1  -1 7.74254 0.75545   1
   1   3   1 9.95199 1.90177   3
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   1  -4  -1 8.38933 1.89683   2
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   3   1  -1 10.5150 1.45706   4
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   1   3   1 8.73656 1.47254   4
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   3   1  -1 6.90714 0.85706   1
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   4  -1  -1 4.89376 1.18558   4
   4  -3   1 8.40059 1.69895   4
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   3  -4   1 8.06952 1.53665   4
   3   1  -1 8.15418 0.95762   1
   3  -4   1 14.8550 2.15424   2
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   3   1  -1 6.59341 1.08610   2
   3  -4   1 7.57434 1.75971   1
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   1   3  -2 734.072 11.8344   2
   1   3  -2 794.258 11.9949   1
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   1   3  -2 695.973 8.36359   4
   1   3  -2 805.469 13.2359   1
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   4  -1   2 745.753 13.4193   4
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   3  -4  -2 762.419 15.2459   4
   3   1   2 680.670 12.1531   2
   1   3  -2 705.085 10.0679   4
   1  -4   2 699.881 8.22289   4
   4  -3  -2 714.947 10.4274   1
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   4  -1   2 495.268 11.0280   2
   3   1   2 627.625 12.1154   4
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   1  -4   2 659.847 12.9599   1
   4  -3  -2 676.476 12.5927   2
   3  -4  -2 675.304 12.7775   1
   3   1   2 690.075 10.8155   1
   1   3  -2 826.481 12.3811   2
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   3  -4  -2 761.723 14.7097   2
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   3   1   2 733.494 12.3656   3
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   4  -1   2 697.727 13.4747   3
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   4  -3  -2 753.327 14.2678   3
   3  -4  -2 568.260 13.2922   3
   1   3  -2 793.915 12.1071   3
   1  -4   2 805.233 13.9646   3
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   4  -1   2 725.678 9.77112   1
   3   1   2 689.106 11.6988   4
   1  -4   5 6.25384 1.49589   1
   1   3  -5 6.21456 1.02447   2
   4  -1   5 9.81103 1.89367   3
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   3   1   5 3.08286 1.56284   3
   1   3  -5 6.77894 0.71195   4
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   3   1   5 4.00411 1.24715   1
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   3   1   5 6.13086 1.30069   4
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   3   1   5 5.54812 1.44987   2
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   3   1   8 870.777 17.2474   4
   4  -1   8 1234.34 18.6645   4
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   4  -3  -8 1129.04 20.6193   4
   3   1   8 1443.67 22.3857   2
   3  -4  -8 1157.64 21.5372   4
   4  -1   8 1369.41 21.5967   2
   3   1   8 1081.24 17.6358   4
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   3   2   7 16.9609 2.74035   4
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   3   2   7 21.6566 2.75052   4
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   5  -2   7 14.4447 2.66907   2
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   3   2   7 12.4134 2.56767   3
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   2   3 -10 524.379 5.92543   4
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   3   2  10 394.885 12.7777   4
   2   3 -10 549.759 5.44864   4
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  -5   0  -5 0.44279 1.45874   1
   5   0   5-0.50594 1.24791   1
   0  -5   5 1.49754 1.69553   1
   5   0   5 0.09004 1.61198   2
  -5   0  -5-0.43563 1.42155   3
   0   5  -5 0.19080 0.81685   3
  -5   5   5 2.85356 2.28778   2
   0   5  -5-0.63481 1.34119   2
  -5   5   8 388.910 12.4921   1
  -5   0  -8 410.668 13.6481   2
   5   0   8 362.154 12.4167   4
  -5   5   8 421.410 13.9450   4
  -5   5   8 388.242 11.0615   1
  -5   0  -8 456.583 12.7819   1
   5  -5  -8 436.352 15.5337   4
   5   0   8 419.859 13.9059   2
   5   0   8 377.087 13.0956   4
   0   5  -8 429.570 10.5287   2
  -5   5   8 364.654 12.8200   2
  -5   0  -8 366.688 12.8836   3
   0  -5   8 322.841 12.1335   1
   5  -5  -8 356.774 11.8823   2
   5   0   8 345.452 12.2843   3
   0  -5   8 363.920 11.3966   2
  -5   5   8 369.381 13.6858   3
   5   0   8 480.406 13.0599   1
   5  -5  -8 451.806 15.3484   3
   0   5  -8 383.092 11.1080   1
  -3   6   0 595.256 16.1865   1
  -6   3   0 551.186 15.2408   4
   3   3   0 348.420 9.68778   1
   3   3   0 529.222 11.7110   4
  -3   6   0 575.876 11.6259   4
   6  -3   0 566.921 15.7965   4
   3   3   0 518.693 11.8599   2
  -6   3   0 547.846 15.9034   2
   6  -3   0 518.818 9.98431   1
   3  -6   0 448.811 11.1075   4
   3   3   0 575.283 13.6544   4
   3   3   0 528.160 11.9684   1
  -3   6   0 538.405 16.1400   2
   6  -3   0 524.279 13.3815   2
  -6   3   0 609.444 11.8171   1
   3   3   0 535.863 12.5615   2
   3  -6   0 542.655 16.0952   1
   3  -6   0 539.706 16.0489   2
  -6   3   0 597.874 16.0769   3
   3   3   0 541.272 11.7614   3
  -3   6   0 572.721 15.5025   3
   6  -3   0 518.095 14.4682   3
   3  -6   0 493.339 15.8932   3
   3   3   0 579.806 14.3297   3
   3   3  -3-0.25724 1.20137   3
  -3   6  -3 0.04243 1.57561   3
   6  -3  -3-0.28235 1.27369   2
   6  -3   3-0.60546 1.62816   3
  -3   6   3-1.08325 2.25049   3
   3   3  -3-0.26634 1.00528   2
   6  -3  -3-0.14445 1.89624   3
   3  -6   3 0.93920 1.96759   2
   3   3  -3-0.24463 1.16243   1
   3  -6   3-0.93965 2.13701   3
   3   3   3 0.32129 1.71931   2
   3   3  -3-0.42019 1.43412   3
   3  -6  -3-1.56639 2.57628   3
   3  -6  -3 4.11388 2.77774   2
   3   3   3 3.52969 2.55293   3
   3   3   3 2.25594 1.84897   1
  -3   6  -3 1.95854 2.19148   1
  -6   3  -3-0.61861 1.41661   1
  -6   3   3-0.09511 0.85254   1
  -6   3  -3 1.36019 1.45704   4
  -6   3   3 3.69708 1.99060   4
   3   3   3-0.45450 1.31698   4
  -3   6  -3-0.30254 0.82450   4
   3   3  -3 0.02671 1.01080   4
  -3   6   3 0.74730 1.44724   4
   6  -3   3-0.64966 1.82540   4
   6  -3  -3-0.94240 1.75499   4
   3   3  -3 0.08378 0.85087   1
   3  -6  -3-0.37762 1.59783   4
   3  -6   3-0.06433 0.94872   4
   3   3   3-0.87748 1.62866   4
   3   3  -3 0.20707 1.53869   4
  -3   6   3-0.63828 2.03447   1
  -3   6   3 0.57836 1.73807   1
   3   3   3 0.08576 1.59854   2
  -6   3  -3 2.53804 2.11067   2
   3   3  -3-0.43460 1.09763   2
  -6   3   3-0.28028 1.81671   2
   3  -6   3 2.55978 2.19031   1
   3   3   3-0.40593 1.38734   1
  -3   6  -3 0.58908 1.68988   2
   6  -3   3 0.31084 1.05276   1
  -6   3  -3-1.29690 2.34317   3
   3   3   3 0.59764 1.72055   3
   6  -3   3 0.82927 1.95048   2
  -6   3   3-0.53051 1.83279   3
  -3   6   3-1.37826 2.01518   2
  -2   6   4 321.205 13.2495   1
  -6   4  -4 401.483 12.3153   4
   2   4   4 424.165 11.0445   4
  -6   2   4 449.722 13.9185   4
  -4   6  -4 413.608 9.21095   4
  -2   6   4 434.398 14.2913   1
   6  -4   4 311.891 10.3092   1
   2   4   4 355.867 11.9531   2
   4   2  -4 362.489 9.97418   4
   6  -4   4 378.106 13.2288   4
   6  -2  -4 425.894 13.8257   4
  -2   6   4 418.500 12.3748   4
  -6   2   4 461.901 11.7593   2
  -6   4  -4 440.140 15.1060   2
   4  -6   4 442.030 11.4680   4
   2   4   4 391.784 12.2278   1
   2   4   4 471.891 13.8013   4
   2  -6  -4 369.122 11.2710   4
   4   2  -4 339.987 6.69265   2
   2   4   4 441.195 13.6119   1
  -4   6  -4 335.266 14.3173   2
   4   2  -4 428.771 12.1476   4
   4  -6   4 360.807 12.4016   1
   6  -4   4 447.258 14.0673   2
  -2   6   4 338.662 13.5761   2
   6  -2  -4 372.178 9.40100   2
   4   2  -4 352.253 7.31680   2
   4  -6   4 416.302 14.5412   2
   2   4   4 451.636 13.8157   2
   2   4   4 364.403 11.6264   3
  -6   4  -4 480.143 13.4256   1
  -6   2   4 391.811 13.7943   3
  -6   4  -4 377.491 13.4033   3
   2  -6  -4 478.280 16.5826   2
  -4   6  -4 488.744 14.1511   3
   4   2  -4 344.482 8.65203   3
   6  -4   4 323.983 12.5393   3
   6  -2  -4 412.979 12.1815   3
  -2   6   4 363.268 12.9278   3
   4  -6   4 433.006 14.2503   3
   2   4   4 461.452 14.8309   3
  -4   6  -4 419.410 13.7317   1
   2  -6  -4 317.580 13.9262   3
   4   2  -4 482.264 11.9689   3
  -2   6   1 3.32259 2.19095   2
   6  -2  -1 6.64445 2.02109   2
   4   2  -1 4.70269 1.71927   3
  -4   6  -1 6.45558 2.43644   3
   6  -4   1 2.45801 1.98546   2
   6  -2  -1 2.81843 1.75120   3
  -2   6   1 3.33506 1.93322   3
   6  -4   1 6.34425 2.27792   3
   2   4   1 2.44504 1.92681   2
   4  -6   1 0.60762 1.74589   2
   4  -6   1 7.72466 2.61627   1
   4  -6   1 3.62724 2.41030   3
   2   4   1 8.51283 2.52772   3
   4   2  -1 3.24814 1.41238   2
   2  -6  -1 2.90961 2.06049   3
   2  -6  -1 1.16922 2.46020   2
   4   2  -1 5.88449 2.26654   3
  -4   6  -1 6.82112 2.77691   1
   2   4   1 2.06439 1.75521   1
  -6   2   1 6.40001 2.42734   4
  -6   4  -1 7.20004 2.74880   4
   4   2  -1 5.01440 1.18101   1
   2   4   1 8.19677 1.59839   4
  -4   6  -1 4.38079 1.69317   4
   4   2  -1 7.55831 1.76952   4
  -2   6   1 7.54273 1.72198   4
   6  -2  -1 3.22913 2.01683   4
   6  -4   1 6.68911 2.58202   4
   4  -6   1 7.12967 2.32422   4
   2   4   1 5.40693 1.97845   4
   2  -6  -1 5.64299 1.50676   4
   4   2  -1 3.63163 1.87762   4
  -6   4  -1 4.53903 1.83484   1
  -2   6   1 12.1741 2.61975   1
   6  -4   1 6.12390 1.73006   1
  -2   6   1 4.04749 2.04009   1
   2   4   1 4.98025 1.95413   2
   4   2  -1 7.38308 1.18046   1
  -6   2   1 2.48451 1.79959   2
  -6   4  -1 2.02899 2.20976   2
   4   2  -1 0.80729 1.39288   2
  -6   2   1 8.53268 0.91785   1
  -4   6  -1 3.27829 2.11656   2
   2   4   1 9.15426 2.07995   3
  -6   2   1 10.0507 2.55736   3
   2   4   1 8.83993 2.37534   1
  -6   4  -1 6.04573 2.43730   3
  -4   6   2 464.197 14.6027   1
  -2   6  -2 382.333 13.1572   1
   2   4  -2 299.556 9.08267   1
   6  -2   2 373.203 7.92808   1
  -6   2  -2 324.357 12.0635   4
  -6   4   2 295.269 12.0219   4
   4   2   2 388.159 11.2451   4
   2   4  -2 217.688 7.05371   4
  -2   6  -2 386.322 6.93087   4
  -4   6   2 390.158 11.2959   4
   2   4  -2 403.627 10.3498   2
   6  -2   2 300.118 11.3064   4
  -6   2  -2 358.971 12.1750   2
   6  -4  -2 400.664 13.3722   4
   4   2   2 399.132 11.3263   2
   2   4  -2 376.723 11.3258   1
   4  -6  -2 348.386 12.1149   4
  -6   4   2 425.765 13.7598   2
   2   4  -2 442.560 10.8552   4
   4   2   2 391.900 8.99837   1
  -6   2  -2 412.589 9.36329   1
   4   2   2 320.943 11.4551   4
   2  -6   2 342.588 6.44906   4
  -4   6   2 418.741 14.2746   2
   6  -2   2 395.172 11.8385   2
  -2   6  -2 405.176 13.4204   2
   6  -4  -2 359.639 9.23524   1
   2   4  -2 418.641 10.5478   2
   6  -4  -2 351.789 11.0837   2
   4   2   2 370.149 9.31087   1
   4  -6  -2 433.825 14.5221   2
  -6   2  -2 449.207 14.7446   3
   2  -6   2 418.763 14.2422   1
   2   4  -2 415.670 9.87452   3
   4  -6  -2 407.072 13.2082   1
   2  -6   2 370.801 13.8327   2
   4   2   2 379.012 12.2358   2
   4   2   2 347.826 10.3566   3
  -6   4   2 378.523 13.3176   3
  -6   4   2 372.949 11.1399   1
  -4   6   2 397.594 13.5348   3
   6  -2   2 342.839 12.3111   3
  -2   6  -2 409.236 12.0609   3
   6  -4  -2 366.491 12.6006   3
   2   4  -2 381.126 10.6183   3
   4  -6  -2 385.989 14.1426   3
   2  -6   2 325.695 11.9155   3
   4   2   2 331.808 12.7950   3
   0   0   0    0.00    0.00   0

TITL EuScB2O6_R-3c in R-3c
REM R-3c (#167 in standard setting)
CELL 0.71073   4.893956   4.893956  16.266333  90.0000  90.0000 120.0000
ZERR    3.00   0.000138   0.000138   0.000546   0.0000   0.0000   0.0000
LATT  3
SYMM -y, x-y, z
SYMM -x+y,-x, z
SYMM  y, x,-z+1/2
SYMM  x-y,-y,-z+1/2
SYMM -x,-x+y,-z+1/2
SFAC B O Sc Eu
UNIT 6.00 18.00 3.00 3.00
TREF
HKLF 4
END

_diffrn_radiation_probe                 x-ray
_diffrn_radiation_wavelength            0.71073
_diffrn_standards_number                0
_diffrn_standards_interval_time         .
_diffrn_standards_interval_count        .
_diffrn_standards_decay_%               ?
_diffrn_reflns_limit_h_min              1000000
_diffrn_reflns_limit_h_max              -1000000
_diffrn_reflns_limit_k_min              1000000
_diffrn_reflns_limit_k_max              -1000000
_diffrn_reflns_limit_l_min              1000000
_diffrn_reflns_limit_l_max              -1000000
_diffrn_reflns_theta_min                1000
_diffrn_reflns_theta_max                0
_diffrn_reflns_number                   0
_diffrn_reflns_number_extinctions       0
_diffrn_reflns_number_accepted          3591
_diffrn_reflns_number_rejected          0
_diffrn_ambient_temperature             0(2)
_computing_data_collection              ?
_computing_cell_refinement              ?
_computing_data_reduction               ?
_exptl_crystal_description              ?
_exptl_crystal_colour                   ?
_exptl_crystal_size_max                 0
_exptl_crystal_size_mid                 0
_exptl_crystal_size_min                 0
_exptl_crystal_density_method           'not measured'
_exptl_crystal_F000                     0
_cell_length_a                          5(14)
_cell_length_b                          5(14)
_cell_length_c                          16(5)
_cell_angle_alpha                       90
_cell_angle_beta                        90
_cell_angle_gamma                       120
_cell_volume                            3E2(14)
_cell_measurement_temperature           0(2)
_cell_measurement_wavelength            0.71073
_cell_measurement_reflns_used           0
_cell_measurement_theta_max             0
_cell_measurement_theta_min             0
_exptl_absorpt_coefficient_mu           15.136
_exptl_absorpt_correction_type          ?
loop_
    _atom_type_symbol
    _atom_type_number_in_cell
B 6
Eu 3
O 18
Sc 3
_cell_formula_units_Z                   3
_chemical_formula_moiety                ?
_chemical_formula_sum                  'B2 EU1 O6 SC1'
_chemical_compound_source               ?
_space_group_crystal_system             ?
_space_group_name_H-M_alt               R-3
_space_group_name_Hall                  ?
_space_group_IT_number                  161
_computing_structure_solution           ?
_computing_structure_refinement        'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics          'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material        'WinGX publication routines (Farrugia, 2012)'
_atom_sites_solution_primary            ?
_atom_sites_solution_secondary          ?
_refine_ls_number_constraints           0
_refine_ls_number_restraints            0
;
_shelx_hkl_checksum              95228

####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 2072333'
loop_
_audit_author_name
_audit_author_address
'Ekaterina Kaneva'
;Vinogradov Institute of Geochemistry SB RAS
Russia
;
_audit_update_record             
;
2021-03-23 deposited with the CCDC.	2021-09-01 downloaded from the CCDC.
;

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
? 
;
#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   7.6873(13)
_cell_length_b                   9.8098(17)
_cell_length_c                   12.021(2)
_cell_angle_alpha                90
_cell_angle_beta                 105.379(4)
_cell_angle_gamma                90
_cell_volume                     874.0(3)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c '
_symmetry_space_group_name_Hall  '-C 2yc '
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
x,-y,z+1/2
-x,y,-z+1/2
x+1/2,-y+1/2,z+1/2
-x+1/2,y+1/2,-z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
Eu -0.5420 3.6690 23.7497 2.2226 20.3745 0.1639 11.8509 11.3110 3.2650 22.9966
0.7593 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Sc 0.2260 0.3720 13.4008 0.2985 8.0273 7.9629 1.6594 -0.2860 1.5794 16.0662
-6.6667 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
B 0.0000 0.0010 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403
-0.1932 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0080 0.0060 3.7504 16.5151 2.8429 6.5920 1.5430 0.3192 1.6209 43.3486
0.2421 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = B4 Eu1 O12 Sc3 
# Dc =      3.97 Fooo =   1016.00 Mu =    109.35 M =    522.06
# Found Formula = B4 Eu1 O12 Sc3 
# Dc =      3.97 FOOO =   1016.00 Mu =    109.35 M =    522.06

_chemical_formula_sum            'B4 Eu1 O12 Sc3'
_chemical_formula_moiety         'B4 Eu1 O12 Sc3'
_chemical_compound_source        ?
_chemical_formula_weight         522.06


_cell_measurement_reflns_used    2131
_cell_measurement_theta_min      3.445
_cell_measurement_theta_max      36.372
_cell_measurement_temperature    293

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.086
_exptl_crystal_size_mid          0.119
_exptl_crystal_size_max          0.180

_exptl_crystal_density_diffrn    3.967
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1016
_exptl_absorpt_coefficient_mu    10.935

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.6126
_exptl_absorpt_correction_T_max  0.7471
_diffrn_measurement_device_type  'Bruker AXS D8 VENTURE'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       ω/2θ

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex3 (Bruker AXS, 2016)'
_computing_cell_refinement       'Apex3 (Bruker AXS, 2016)'
_computing_data_reduction        'Apex3 (Bruker AXS, 2016)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'


_diffrn_ambient_temperature      293
_diffrn_reflns_number            27451
_reflns_number_total             2131
_diffrn_reflns_av_R_equivalents  0.030
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 2131 
# Theoretical number of reflections is about 4254 


_diffrn_reflns_theta_min         3.445
_diffrn_reflns_theta_max         36.372
_diffrn_measured_fraction_theta_max 0.998

_diffrn_reflns_theta_full        36.372
_diffrn_measured_fraction_theta_full 0.998


_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_reflns_limit_h_min              -12
_reflns_limit_h_max              12
_reflns_limit_k_min              0
_reflns_limit_k_max              16
_reflns_limit_l_min              0
_reflns_limit_l_max              20

_oxford_diffrn_Wilson_B_factor   0.41
_oxford_diffrn_Wilson_scale      286.49

_atom_sites_solution_primary     other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -2.86
_refine_diff_density_max         8.15


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_refine_reflns_threshold_expression_ref I>3.0\s(I)
_refine_ls_number_restraints     0
_refine_ls_number_parameters     92
_refine_ls_number_reflns         2115
_oxford_refine_ls_R_factor_ref   0.0284
_refine_ls_wR_factor_ref         0.0289
_refine_ls_goodness_of_fit_ref   1.0039
_refine_ls_shift/su_max          0.0011752
_refine_ls_shift/su_mean         0.0000456


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        2126
_refine_ls_R_factor_all          0.0286
_refine_ls_wR_factor_all         0.0290

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                2121
_refine_ls_R_factor_gt           0.0285
_refine_ls_wR_factor_gt          0.0290


_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    noref #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 0.341 0.284 0.183 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Eu1 Eu 0.0000 0.531474(13) 0.2500 0.0063 1.0000 Uani S T . . . .
Sc2 Sc 0.54619(5) 0.24839(3) 0.52424(3) 0.0033 1.0000 Uani . . . . . .
Sc3 Sc 0.5000 0.42907(5) 0.7500 0.0032 1.0000 Uani S T . . . .
B1 B 0.2972(3) 0.3004(2) 0.27348(18) 0.0059 1.0000 Uani . . . . . .
B2 B 0.2442(3) 0.4761(2) 0.49902(18) 0.0054 1.0000 Uani . . . . . .
O1 O 0.2958(2) 0.44057(16) 0.26271(15) 0.0076 1.0000 Uani . . . . . .
O2 O 0.4315(2) 0.22962(17) 0.34924(13) 0.0077 1.0000 Uani . . . . . .
O3 O 0.6593(2) 0.27305(19) 0.70409(14) 0.0104 1.0000 Uani . . . . . .
O4 O 0.38428(19) 0.40220(15) 0.56739(12) 0.0058 1.0000 Uani . . . . . .
O5 O 0.0945(2) 0.41439(16) 0.42862(12) 0.0062 1.0000 Uani . . . . . .
O6 O 0.2509(2) 0.61644(15) 0.49797(15) 0.0080 1.0000 Uani . . . . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Eu1 0.00731(6) 0.00592(6) 0.00615(6) 0.0000 0.00257(4) 0.0000
Sc2 0.00352(12) 0.00258(12) 0.00403(12) -0.00016(8) 0.00121(9) 0.00018(8)
Sc3 0.00301(15) 0.00269(17) 0.00420(16) 0.0000 0.00129(12) 0.0000
B1 0.0062(7) 0.0050(7) 0.0061(7) -0.0003(5) 0.0012(6) -0.0001(5)
B2 0.0054(7) 0.0042(8) 0.0065(8) 0.0005(5) 0.0015(6) 0.0003(5)
O1 0.0088(6) 0.0031(5) 0.0124(6) 0.0000(4) 0.0053(5) -0.0009(4)
O2 0.0065(5) 0.0104(6) 0.0053(5) 0.0004(5) 0.0001(4) 0.0032(4)
O3 0.0113(6) 0.0116(6) 0.0051(5) -0.0017(5) -0.0034(5) 0.0090(5)
O4 0.0056(5) 0.0052(5) 0.0055(5) 0.0009(4) -0.0002(4) 0.0037(4)
O5 0.0058(5) 0.0064(5) 0.0055(5) 0.0001(4) 0.0000(4) -0.0030(4)
O6 0.0070(6) 0.0004(5) 0.0178(7) 0.0012(4) 0.0057(5) 0.0005(3)

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.08081(13)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Eu1 . O3 5_464 3.174(2) yes
Eu1 . O3 2_666 3.174(2) yes
Eu1 . O6 6_555 3.2017(18) yes
Eu1 . O2 3_455 2.4107(16) yes
Eu1 . O2 8_555 2.4107(16) yes
Eu1 . O1 6_555 2.4095(16) yes
Eu1 . O1 . 2.4095(16) yes
Eu1 . O5 . 2.3728(15) yes
Eu1 . O6 . 3.2017(18) yes
Sc2 . O6 3_545 2.1251(16) yes
Sc2 . O6 2_666 2.1173(16) yes
Sc2 . O5 4_556 2.0895(15) yes
Sc2 . O2 . 2.0623(16) yes
Sc2 . O3 . 2.1193(16) yes
Sc3 . O4 6_656 2.1549(15) yes
Sc3 . O3 6_656 2.1225(16) yes
Sc3 . O1 5_565 2.0614(16) yes
Sc3 . O1 2_666 2.0614(16) yes
Sc3 . O3 . 2.1225(16) yes
Sc3 . O4 . 2.1549(15) yes
B1 . O3 7_454 1.367(3) yes
B1 . O1 . 1.381(3) yes
B1 . O2 . 1.370(3) yes
B2 . O4 . 1.375(2) yes
B2 . O5 . 1.375(3) yes
B2 . O6 . 1.378(3) yes
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O3 5_464 Eu1 . O3 2_666 105.67(6) yes
O3 5_464 Eu1 . O6 6_555 54.21(4) yes
O3 2_666 Eu1 . O6 6_555 105.68(4) yes
O3 5_464 Eu1 . O2 3_455 47.19(5) yes
O3 2_666 Eu1 . O2 3_455 72.86(5) yes
O6 6_555 Eu1 . O2 3_455 95.40(5) yes
O3 5_464 Eu1 . O2 8_555 72.86(5) yes
O3 2_666 Eu1 . O2 8_555 47.19(5) yes
O6 6_555 Eu1 . O2 8_555 59.08(5) yes
O2 3_455 Eu1 . O2 8_555 72.53(8) yes
O3 5_464 Eu1 . O1 6_555 59.42(5) yes
O3 2_666 Eu1 . O1 6_555 162.94(5) yes
O6 6_555 Eu1 . O1 6_555 73.25(5) yes
O2 3_455 Eu1 . O1 6_555 90.20(5) yes
O2 8_555 Eu1 . O1 6_555 126.40(5) yes
O3 5_464 Eu1 . O1 . 162.94(5) yes
O3 2_666 Eu1 . O1 . 59.42(5) yes
O6 6_555 Eu1 . O1 . 118.74(5) yes
O2 3_455 Eu1 . O1 . 126.40(5) yes
O2 8_555 Eu1 . O1 . 90.20(5) yes
O3 5_464 Eu1 . O5 . 119.36(5) yes
O3 2_666 Eu1 . O5 . 95.43(5) yes
O6 6_555 Eu1 . O5 . 158.88(4) yes
O2 3_455 Eu1 . O5 . 89.84(6) yes
O2 8_555 Eu1 . O5 . 141.58(5) yes
O3 5_464 Eu1 . O6 . 105.68(4) yes
O3 2_666 Eu1 . O6 . 54.21(4) yes
O6 6_555 Eu1 . O6 . 149.82(5) yes
O2 3_455 Eu1 . O6 . 59.08(5) yes
O2 8_555 Eu1 . O6 . 95.40(5) yes
O1 6_555 Eu1 . O1 . 136.56(7) yes
O1 6_555 Eu1 . O5 . 86.31(6) yes
O1 . Eu1 . O5 . 72.91(5) yes
O1 6_555 Eu1 . O6 . 118.74(5) yes
O1 . Eu1 . O6 . 73.25(5) yes
O5 . Eu1 . O6 . 47.10(5) yes
O6 3_545 Sc2 . O6 2_666 76.31(7) yes
O6 3_545 Sc2 . O5 4_556 91.83(6) yes
O6 2_666 Sc2 . O5 4_556 164.67(6) yes
O6 3_545 Sc2 . O2 . 85.82(7) yes
O6 2_666 Sc2 . O2 . 93.28(7) yes
O5 4_556 Sc2 . O2 . 95.53(7) yes
O6 3_545 Sc2 . O3 . 95.82(7) yes
O6 2_666 Sc2 . O3 . 86.59(7) yes
O5 4_556 Sc2 . O3 . 84.98(7) yes
O2 . Sc2 . O3 . 178.27(6) yes
O4 6_656 Sc3 . O3 6_656 75.98(6) yes
O4 6_656 Sc3 . O1 5_565 96.73(6) yes
O3 6_656 Sc3 . O1 5_565 85.69(7) yes
O4 6_656 Sc3 . O1 2_666 91.99(6) yes
O3 6_656 Sc3 . O1 2_666 165.87(7) yes
O1 5_565 Sc3 . O1 2_666 103.32(9) yes
O4 6_656 Sc3 . O3 . 93.78(6) yes
O3 6_656 Sc3 . O3 . 87.71(11) yes
O1 5_565 Sc3 . O3 . 165.87(7) yes
O1 2_666 Sc3 . O3 . 85.69(7) yes
O4 6_656 Sc3 . O4 . 165.95(8) yes
O3 6_656 Sc3 . O4 . 93.78(6) yes
O1 5_565 Sc3 . O4 . 91.99(6) yes
O1 2_666 Sc3 . O4 . 96.73(6) yes
O3 . Sc3 . O4 . 75.98(6) yes
O3 7_454 B1 . O1 . 118.79(19) yes
O3 7_454 B1 . O2 . 117.67(18) yes
O1 . B1 . O2 . 123.53(19) yes
O4 . B2 . O5 . 122.08(17) yes
O4 . B2 . O6 . 120.44(17) yes
O5 . B2 . O6 . 117.48(16) yes
Sc3 2_666 O1 . B1 . 129.60(14) yes
Sc3 2_666 O1 . Eu1 . 119.35(7) yes
B1 . O1 . Eu1 . 111.00(13) yes
Sc2 . O2 . B1 . 132.50(13) yes
Sc2 . O2 . Eu1 8_545 119.10(7) yes
B1 . O2 . Eu1 8_545 107.72(12) yes
Sc3 . O3 . Sc2 . 103.81(7) yes
Sc3 . O3 . B1 7_555 128.95(14) yes
Sc2 . O3 . B1 7_555 127.17(14) yes
Sc3 . O3 . Eu1 2_666 91.46(6) yes
Sc2 . O3 . Eu1 2_666 110.05(7) yes
B1 7_555 O3 . Eu1 2_666 75.02(12) yes
Sc3 . O3 . Eu1 4_556 109.93(7) yes
Sc2 . O3 . Eu1 4_556 89.84(6) yes
B1 7_555 O3 . Eu1 4_556 71.71(12) yes
Eu1 2_666 O3 . Eu1 4_556 146.72(5) yes
Sc3 . O4 . B2 . 126.21(12) yes
Sc2 4_556 O5 . B2 . 125.34(12) yes
Sc2 4_556 O5 . Eu1 . 123.99(7) yes
B2 . O5 . Eu1 . 110.46(12) yes
Sc2 3_455 O6 . Sc2 2_666 103.69(7) yes
Sc2 3_455 O6 . B2 . 125.18(12) yes
Sc2 2_666 O6 . B2 . 131.12(12) yes
Sc2 3_455 O6 . Eu1 . 90.56(6) yes
Sc2 2_666 O6 . Eu1 . 109.13(6) yes
B2 . O6 . Eu1 . 74.55(10) yes


_iucr_refine_instructions_details 
;
#
# Punched on 22/03/21 at 14:25:01
#
#LIST     12                                                                    
FULL 
CONT Eu(1, X'S, U'S) 
CONT Sc(2, X'S, U'S) 
CONT Sc(3, X'S, U'S) 
CONT O(1, X'S, U'S) 
CONT O(2, X'S, U'S) 
CONT O(3, X'S, U'S) 
CONT O(4, X'S, U'S) 
CONT O(5, X'S, U'S) 
CONT O(6, X'S, U'S) 
CONT B(1, X'S, U'S) 
CONT B(2, X'S, U'S) 
END                                                                             
#
# Punched on 22/03/21 at 14:25:01
#
#LIST     16                                                                    
NO 
END                                                                             
;

# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
0 0 4 x .
-2 2 2 x .

# start Validation Reply Form
_vrf_ABSMU01_I                   
;
PROBLEM: The ratio of given/expected absorption coefficient lies
RESPONSE: The difference between our value and the predicted value may arise 
because \%a?\'o software uses a different source of the mass attenuation coefficients.
;
_vrf_PLAT051_I                   
;
PROBLEM: Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by .      14.23 %     
RESPONSE: It is assumed that the formula that is provided during the refinement may not be absolutely correct.
Excess europium can enter cationic positions.
;
_vrf_PLAT213_I                   
;
PROBLEM: Atom O6              has ADP max/min Ratio .....        7.6 prolat
RESPONSE: Any attempt to model the disorder led to physically unacceptable results. 
;
# end Validation Reply Form
