# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_zw-1123_auto
_database_code_depnum_ccdc_archive 'CCDC 2323882'
loop_
_audit_author_name
_audit_author_address
'Wei Zhang'
;The Cambridge Crystallographic Data Centre
China
;
_audit_update_record             
;
2024-01-07 deposited with the CCDC.	2024-03-18 downloaded from the CCDC.
;
_audit_creation_date             2023-11-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        Cs3GdCl6
_chemical_formula_moiety         'Cl6 Cs3 Gd'
_chemical_formula_sum            'Cl6 Cs3 Gd'
_chemical_formula_weight         768.76
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 '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      orthorhombic
_space_group_IT_number           57
_space_group_name_H-M_alt        'P b c m'
_space_group_name_Hall           '-P 2c 2b'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y-1/2, z'

_cell_length_a                   8.2273(2)
_cell_length_b                   13.1409(4)
_cell_length_c                   26.5472(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2870.13(14)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    13487
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.8960
_cell_measurement_theta_min      2.8970
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    13.189
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.29028
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.100a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    3.558
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             2648
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            33928
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.065
_diffrn_reflns_theta_min         1.534
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00  99.00   0.50   21.46    --    9.30  54.00  18.00  238
  2  ω    -80.00  34.00   0.50   21.46    --    9.30 -71.00  92.00  228
  3  ω    -80.00  39.00   0.50   21.46    --    9.30 -57.00   0.00  238
  4  ω    -80.00  39.00   0.50   21.46    --    9.30 -57.00  90.00  238
  5  ω    -34.00  79.00   0.50   21.46    --   -9.50  77.00 -60.00  226
  6  ω    -98.00  -3.00   0.50   21.46    --   -9.50 -77.00-180.00  190
;
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0465726000
_diffrn_orient_matrix_UB_12      0.0400798000
_diffrn_orient_matrix_UB_13      0.0105515000
_diffrn_orient_matrix_UB_21      0.0691898000
_diffrn_orient_matrix_UB_22      -0.0169695000
_diffrn_orient_matrix_UB_23      -0.0135567000
_diffrn_orient_matrix_UB_31      -0.0217360000
_diffrn_orient_matrix_UB_32      0.0319226000
_diffrn_orient_matrix_UB_33      -0.0204720000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2563
_reflns_number_total             3115
_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       
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_collection       
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.116
_refine_diff_density_min         -1.196
_refine_diff_density_rms         0.233
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     96
_refine_ls_number_reflns         3115
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0324
_refine_ls_restrained_S_all      1.053
_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)+(0.0437P)²+7.9769P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0795
_refine_ls_wR_factor_ref         0.0835
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_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
Gd01 Gd 0.21577(5) 0.250000 0.500000 0.02128(12) Uani 1 2 d S T P . .
Gd02 Gd 0.74125(5) 0.41701(3) 0.250000 0.02237(12) Uani 1 2 d S T P . .
Cs03 Cs 0.69116(5) 0.40808(3) 0.65236(2) 0.03183(12) Uani 1 1 d . . . . .
Cs04 Cs 0.18282(5) 0.24322(3) 0.33682(2) 0.03380(13) Uani 1 1 d . . . . .
Cs05 Cs 0.25832(7) 0.58579(3) 0.55050(2) 0.05655(17) Uani 1 1 d . . . . .
Cl06 Cl 0.8723(3) 0.23043(14) 0.250000 0.0298(5) Uani 1 2 d S T P . .
Cl07 Cl 0.5976(3) 0.59979(15) 0.250000 0.0312(5) Uani 1 2 d S T P . .
Cl08 Cl -0.0235(2) 0.17408(13) 0.44288(6) 0.0424(4) Uani 1 1 d . . . . .
Cl09 Cl 0.4419(2) 0.33710(13) 0.55762(7) 0.0470(4) Uani 1 1 d . . . . .
Cl0A Cl 0.2234(3) 0.41393(11) 0.44264(6) 0.0493(5) Uani 1 1 d . . . . .
Cl0B Cl 0.9452(2) 0.47531(13) 0.32248(7) 0.0470(4) Uani 1 1 d . . . . .
Cl0C Cl 0.5468(2) 0.36143(13) 0.32569(7) 0.0443(4) Uani 1 1 d . . . . .


_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
Gd01 Cs04 4.3412(4) 4_556 ?
Gd01 Cs04 4.3413(4) . ?
Gd01 Cs05 4.6548(6) 5_566 ?
Gd01 Cs05 4.6548(6) 8 ?
Gd01 Cs05 4.6250(5) . ?
Gd01 Cs05 4.6250(5) 4_556 ?
Gd01 Cl08 2.6778(15) 4_556 ?
Gd01 Cl08 2.6777(15) . ?
Gd01 Cl09 2.6667(16) 4_556 ?
Gd01 Cl09 2.6667(16) . ?
Gd01 Cl0A 2.6388(15) . ?
Gd01 Cl0A 2.6388(15) 4_556 ?
Gd02 Cs04 4.8711(5) 6_656 ?
Gd02 Cs04 4.8711(5) 1_655 ?
Gd02 Cs04 4.9069(5) 8_665 ?
Gd02 Cs04 4.9069(5) 3_655 ?
Gd02 Cl06 2.6786(19) . ?
Gd02 Cl07 2.677(2) . ?
Gd02 Cl0B 2.6652(16) 6_556 ?
Gd02 Cl0B 2.6652(16) . ?
Gd02 Cl0C 2.6704(16) . ?
Gd02 Cl0C 2.6705(16) 6_556 ?
Cs03 Cs04 4.6396(6) 4_556 ?
Cs03 Cs04 4.7069(6) 5_666 ?
Cs03 Cs04 4.5164(6) 4_656 ?
Cs03 Cs05 5.0419(6) 8_655 ?
Cs03 Cl06 3.5006(14) 7_566 ?
Cs03 Cl07 3.5179(15) 5_666 ?
Cs03 Cl08 3.6150(16) 4_656 ?
Cs03 Cl09 3.3764(16) . ?
Cs03 Cl0A 3.5107(16) 5_666 ?
Cs03 Cl0B 3.4274(17) 5_766 ?
Cs03 Cl0C 3.6533(18) 5_666 ?
Cs03 Cl0C 3.7806(18) 4_556 ?
Cs04 Cs04 4.6099(8) 6_556 ?
Cs04 Cl06 3.4447(16) 1_455 ?
Cs04 Cl07 3.4824(16) 3_645 ?
Cs04 Cl08 3.4109(17) . ?
Cs04 Cl09 3.6757(19) 4_556 ?
Cs04 Cl0A 3.6104(17) . ?
Cs04 Cl0B 3.6428(17) 1_455 ?
Cs04 Cl0B 3.6943(17) 8_655 ?
Cs04 Cl0C 3.3863(17) . ?
Cs05 Cl08 3.7041(18) 5_566 ?
Cs05 Cl08 4.1314(19) 4_556 ?
Cs05 Cl08 3.6388(17) 8_565 ?
Cs05 Cl09 4.126(2) 8_665 ?
Cs05 Cl09 3.6051(19) . ?
Cs05 Cl09 3.918(2) 5_666 ?
Cs05 Cl0A 3.967(2) 5_566 ?
Cs05 Cl0A 3.6582(17) . ?
Cs05 Cl0B 3.849(2) 5_666 ?
Cs05 Cl0C 3.7221(19) 5_666 ?

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
Cs04 Gd01 Cs04 172.841(15) 4_556 . ?
Cs04 Gd01 Cs05 70.720(9) 4_556 8 ?
Cs04 Gd01 Cs05 103.035(10) 4_556 5_566 ?
Cs04 Gd01 Cs05 72.295(8) 4_556 . ?
Cs04 Gd01 Cs05 103.035(10) . 8 ?
Cs04 Gd01 Cs05 108.274(8) 4_556 4_556 ?
Cs04 Gd01 Cs05 70.720(9) . 5_566 ?
Cs04 Gd01 Cs05 72.296(8) . 4_556 ?
Cs04 Gd01 Cs05 108.274(8) . . ?
Cs05 Gd01 Cs05 171.318(17) . 4_556 ?
Cs05 Gd01 Cs05 66.153(15) 8 5_566 ?
Cs05 Gd01 Cs05 114.975(10) 4_556 5_566 ?
Cs05 Gd01 Cs05 114.975(10) . 8 ?
Cs05 Gd01 Cs05 72.820(11) . 5_566 ?
Cs05 Gd01 Cs05 72.820(11) 4_556 8 ?
Cl08 Gd01 Cs04 121.79(4) . 4_556 ?
Cl08 Gd01 Cs04 121.79(4) 4_556 . ?
Cl08 Gd01 Cs04 51.78(3) 4_556 4_556 ?
Cl08 Gd01 Cs04 51.78(3) . . ?
Cl08 Gd01 Cs05 125.12(4) . . ?
Cl08 Gd01 Cs05 52.67(4) 4_556 8 ?
Cl08 Gd01 Cs05 51.27(4) 4_556 5_566 ?
Cl08 Gd01 Cs05 62.36(4) 4_556 . ?
Cl08 Gd01 Cs05 52.67(4) . 5_566 ?
Cl08 Gd01 Cs05 62.36(4) . 4_556 ?
Cl08 Gd01 Cs05 125.12(4) 4_556 4_556 ?
Cl08 Gd01 Cs05 51.27(4) . 8 ?
Cl08 Gd01 Cl08 85.36(7) . 4_556 ?
Cl09 Gd01 Cs04 57.48(4) 4_556 . ?
Cl09 Gd01 Cs04 57.48(4) . 4_556 ?
Cl09 Gd01 Cs04 128.66(4) . . ?
Cl09 Gd01 Cs04 128.66(4) 4_556 4_556 ?
Cl09 Gd01 Cs05 121.53(4) . 4_556 ?
Cl09 Gd01 Cs05 128.20(4) 4_556 5_566 ?
Cl09 Gd01 Cs05 51.06(4) . . ?
Cl09 Gd01 Cs05 121.53(4) 4_556 . ?
Cl09 Gd01 Cs05 51.06(4) 4_556 4_556 ?
Cl09 Gd01 Cs05 123.43(4) . 5_566 ?
Cl09 Gd01 Cs05 123.43(4) 4_556 8 ?
Cl09 Gd01 Cs05 128.20(4) . 8 ?
Cl09 Gd01 Cl08 91.62(5) . 4_556 ?
Cl09 Gd01 Cl08 91.62(5) 4_556 . ?
Cl09 Gd01 Cl08 176.09(6) 4_556 4_556 ?
Cl09 Gd01 Cl08 176.09(6) . . ?
Cl09 Gd01 Cl09 91.51(8) 4_556 . ?
Cl0A Gd01 Cs04 56.11(4) . . ?
Cl0A Gd01 Cs04 124.09(4) . 4_556 ?
Cl0A Gd01 Cs04 56.11(4) 4_556 4_556 ?
Cl0A Gd01 Cs04 124.09(4) 4_556 . ?
Cl0A Gd01 Cs05 58.35(5) . 5_566 ?
Cl0A Gd01 Cs05 124.37(5) . 8 ?
Cl0A Gd01 Cs05 52.16(4) 4_556 4_556 ?
Cl0A Gd01 Cs05 127.57(4) 4_556 . ?
Cl0A Gd01 Cs05 127.57(4) . 4_556 ?
Cl0A Gd01 Cs05 58.35(5) 4_556 8 ?
Cl0A Gd01 Cs05 52.17(4) . . ?
Cl0A Gd01 Cs05 124.37(5) 4_556 5_566 ?
Cl0A Gd01 Cl08 89.71(6) 4_556 4_556 ?
Cl0A Gd01 Cl08 89.70(6) . . ?
Cl0A Gd01 Cl08 92.30(6) 4_556 . ?
Cl0A Gd01 Cl08 92.30(6) . 4_556 ?
Cl0A Gd01 Cl09 87.94(6) . . ?
Cl0A Gd01 Cl09 87.94(6) 4_556 4_556 ?
Cl0A Gd01 Cl09 90.16(6) . 4_556 ?
Cl0A Gd01 Cl09 90.16(6) 4_556 . ?
Cl0A Gd01 Cl0A 177.28(9) 4_556 . ?
Cs04 Gd02 Cs04 95.300(8) 6_656 3_655 ?
Cs04 Gd02 Cs04 122.474(9) 1_655 3_655 ?
Cs04 Gd02 Cs04 95.300(8) 1_655 8_665 ?
Cs04 Gd02 Cs04 56.034(10) 8_665 3_655 ?
Cs04 Gd02 Cs04 122.474(9) 6_656 8_665 ?
Cs04 Gd02 Cs04 56.484(10) 1_655 6_656 ?
Cl06 Gd02 Cs04 43.16(3) . 1_655 ?
Cl06 Gd02 Cs04 138.45(3) . 8_665 ?
Cl06 Gd02 Cs04 138.45(3) . 3_655 ?
Cl06 Gd02 Cs04 43.16(3) . 6_656 ?
Cl07 Gd02 Cs04 43.31(3) . 8_665 ?
Cl07 Gd02 Cs04 43.31(3) . 3_655 ?
Cl07 Gd02 Cs04 138.59(3) . 1_655 ?
Cl07 Gd02 Cs04 138.59(3) . 6_656 ?
Cl07 Gd02 Cl06 177.55(7) . . ?
Cl0B Gd02 Cs04 47.91(4) 6_556 3_655 ?
Cl0B Gd02 Cs04 90.40(4) . 6_656 ?
Cl0B Gd02 Cs04 47.91(4) . 8_665 ?
Cl0B Gd02 Cs04 90.45(4) . 3_655 ?
Cl0B Gd02 Cs04 90.40(4) 6_556 1_655 ?
Cl0B Gd02 Cs04 47.44(4) . 1_655 ?
Cl0B Gd02 Cs04 47.44(4) 6_556 6_656 ?
Cl0B Gd02 Cs04 90.45(4) 6_556 8_665 ?
Cl0B Gd02 Cl06 90.55(5) 6_556 . ?
Cl0B Gd02 Cl06 90.55(5) . . ?
Cl0B Gd02 Cl07 91.14(5) 6_556 . ?
Cl0B Gd02 Cl07 91.14(5) . . ?
Cl0B Gd02 Cl0B 92.43(9) 6_556 . ?
Cl0B Gd02 Cl0C 177.41(6) 6_556 . ?
Cl0B Gd02 Cl0C 177.41(6) . 6_556 ?
Cl0B Gd02 Cl0C 84.98(6) 6_556 6_556 ?
Cl0B Gd02 Cl0C 84.98(6) . . ?
Cl0C Gd02 Cs04 87.85(4) . 1_655 ?
Cl0C Gd02 Cs04 132.43(4) . 6_656 ?
Cl0C Gd02 Cs04 87.81(4) . 8_665 ?
Cl0C Gd02 Cs04 132.43(4) 6_556 1_655 ?
Cl0C Gd02 Cs04 87.85(4) 6_556 6_656 ?
Cl0C Gd02 Cs04 131.97(4) . 3_655 ?
Cl0C Gd02 Cs04 87.81(4) 6_556 3_655 ?
Cl0C Gd02 Cs04 131.97(4) 6_556 8_665 ?
Cl0C Gd02 Cl06 89.48(5) 6_556 . ?
Cl0C Gd02 Cl06 89.48(5) . . ?
Cl0C Gd02 Cl07 88.91(5) 6_556 . ?
Cl0C Gd02 Cl07 88.91(5) . . ?
Cl0C Gd02 Cl0C 97.61(8) . 6_556 ?
Cs04 Cs03 Cs04 103.144(9) 4_656 5_666 ?
Cs04 Cs03 Cs04 127.936(13) 4_656 4_556 ?
Cs04 Cs03 Cs04 127.729(11) 4_556 5_666 ?
Cs04 Cs03 Cs05 146.338(12) 5_666 8_655 ?
Cs04 Cs03 Cs05 65.827(10) 4_656 8_655 ?
Cs04 Cs03 Cs05 75.379(10) 4_556 8_655 ?
Cl06 Cs03 Cs04 111.54(3) 7_566 5_666 ?
Cl06 Cs03 Cs04 96.62(3) 7_566 4_556 ?
Cl06 Cs03 Cs04 48.90(3) 7_566 4_656 ?
Cl06 Cs03 Cs05 85.72(3) 7_566 8_655 ?
Cl06 Cs03 Cl07 74.14(4) 7_566 5_666 ?
Cl06 Cs03 Cl08 94.94(4) 7_566 4_656 ?
Cl06 Cs03 Cl0A 142.47(5) 7_566 5_666 ?
Cl06 Cs03 Cl0C 62.13(4) 7_566 4_556 ?
Cl06 Cs03 Cl0C 122.76(4) 7_566 5_666 ?
Cl07 Cs03 Cs04 123.03(3) 5_666 4_656 ?
Cl07 Cs03 Cs04 97.61(3) 5_666 5_666 ?
Cl07 Cs03 Cs04 48.16(3) 5_666 4_556 ?
Cl07 Cs03 Cs05 115.23(3) 5_666 8_655 ?
Cl07 Cs03 Cl08 160.94(4) 5_666 4_656 ?
Cl07 Cs03 Cl0C 69.31(4) 5_666 4_556 ?
Cl07 Cs03 Cl0C 62.93(4) 5_666 5_666 ?
Cl08 Cs03 Cs04 48.04(3) 4_656 4_656 ?
Cl08 Cs03 Cs04 100.97(3) 4_656 5_666 ?
Cl08 Cs03 Cs04 120.05(3) 4_656 4_556 ?
Cl08 Cs03 Cs05 47.20(3) 4_656 8_655 ?
Cl08 Cs03 Cl0C 135.00(4) 4_656 5_666 ?
Cl08 Cs03 Cl0C 91.84(4) 4_656 4_556 ?
Cl09 Cs03 Cs04 51.70(3) . 4_556 ?
Cl09 Cs03 Cs04 116.62(3) . 5_666 ?
Cl09 Cs03 Cs04 118.02(3) . 4_656 ?
Cl09 Cs03 Cs05 54.45(3) . 8_655 ?
Cl09 Cs03 Cl06 131.80(4) . 7_566 ?
Cl09 Cs03 Cl07 97.50(4) . 5_666 ?
Cl09 Cs03 Cl08 77.93(4) . 4_656 ?
Cl09 Cs03 Cl0A 76.74(4) . 5_666 ?
Cl09 Cs03 Cl0B 143.02(5) . 5_766 ?
Cl09 Cs03 Cl0C 91.28(4) . 5_666 ?
Cl09 Cs03 Cl0C 70.44(4) . 4_556 ?
Cl0A Cs03 Cs04 49.54(3) 5_666 5_666 ?
Cl0A Cs03 Cs04 120.69(4) 5_666 4_556 ?
Cl0A Cs03 Cs04 99.19(4) 5_666 4_656 ?
Cl0A Cs03 Cs05 99.08(3) 5_666 8_655 ?
Cl0A Cs03 Cl07 133.17(5) 5_666 5_666 ?
Cl0A Cs03 Cl08 64.31(4) 5_666 4_656 ?
Cl0A Cs03 Cl0C 142.92(4) 5_666 4_556 ?
Cl0A Cs03 Cl0C 70.70(4) 5_666 5_666 ?
Cl0B Cs03 Cs04 165.11(4) 5_766 4_556 ?
Cl0B Cs03 Cs04 53.31(3) 5_766 4_656 ?
Cl0B Cs03 Cs04 50.25(3) 5_766 5_666 ?
Cl0B Cs03 Cs05 114.09(3) 5_766 8_655 ?
Cl0B Cs03 Cl06 73.52(5) 5_766 7_566 ?
Cl0B Cs03 Cl07 117.33(5) 5_766 5_666 ?
Cl0B Cs03 Cl08 72.72(4) 5_766 4_656 ?
Cl0B Cs03 Cl0A 70.57(5) 5_766 5_666 ?
Cl0B Cs03 Cl0C 131.53(4) 5_766 4_556 ?
Cl0B Cs03 Cl0C 93.79(4) 5_766 5_666 ?
Cl0C Cs03 Cs04 46.04(3) 4_556 4_556 ?
Cl0C Cs03 Cs04 146.59(3) 5_666 4_656 ?
Cl0C Cs03 Cs04 81.91(3) 4_556 4_656 ?
Cl0C Cs03 Cs04 45.66(3) 5_666 5_666 ?
Cl0C Cs03 Cs04 166.35(3) 4_556 5_666 ?
Cl0C Cs03 Cs04 82.09(3) 5_666 4_556 ?
Cl0C Cs03 Cs05 47.29(3) 4_556 8_655 ?
Cl0C Cs03 Cs05 145.71(3) 5_666 8_655 ?
Cl0C Cs03 Cl0C 125.71(2) 5_666 4_556 ?
Gd01 Cs04 Cs03 83.726(9) . 4_556 ?
Gd01 Cs04 Cs03 90.085(10) . 4_456 ?
Gd01 Cs04 Cs04 176.231(7) . 6_556 ?
Cs03 Cs04 Cs03 127.935(13) 4_456 4_556 ?
Cs03 Cs04 Cs04 93.647(7) 4_456 6_556 ?
Cs04 Cs04 Cs03 93.550(7) 6_556 4_556 ?
Cl06 Cs04 Gd01 135.64(3) 1_455 . ?
Cl06 Cs04 Cs03 49.98(3) 1_455 4_456 ?
Cl06 Cs04 Cs03 133.55(3) 1_455 4_556 ?
Cl06 Cs04 Cs04 48.00(2) 1_455 6_556 ?
Cl06 Cs04 Cl07 85.15(4) 1_455 3_645 ?
Cl06 Cs04 Cl09 157.84(4) 1_455 4_556 ?
Cl06 Cs04 Cl0A 128.28(4) 1_455 . ?
Cl06 Cs04 Cl0B 64.71(4) 1_455 1_455 ?
Cl06 Cs04 Cl0B 70.92(4) 1_455 8_655 ?
Cl07 Cs04 Gd01 129.73(3) 3_645 . ?
Cl07 Cs04 Cs03 48.82(3) 3_645 4_556 ?
Cl07 Cs04 Cs03 105.57(3) 3_645 4_456 ?
Cl07 Cs04 Cs04 48.56(2) 3_645 6_556 ?
Cl07 Cs04 Cl09 92.77(4) 3_645 4_556 ?
Cl07 Cs04 Cl0A 143.45(5) 3_645 . ?
Cl07 Cs04 Cl0B 64.14(4) 3_645 8_655 ?
Cl07 Cs04 Cl0B 131.48(4) 3_645 1_455 ?
Cl08 Cs04 Gd01 38.08(3) . . ?
Cl08 Cs04 Cs03 106.46(3) . 4_556 ?
Cl08 Cs04 Cs03 52.01(3) . 4_456 ?
Cl08 Cs04 Cs04 145.63(3) . 6_556 ?
Cl08 Cs04 Cl06 99.80(4) . 1_455 ?
Cl08 Cs04 Cl07 131.32(4) . 3_645 ?
Cl08 Cs04 Cl09 65.34(4) . 4_556 ?
Cl08 Cs04 Cl0A 64.49(4) . . ?
Cl08 Cs04 Cl0B 71.90(4) . 8_655 ?
Cl08 Cs04 Cl0B 92.42(5) . 1_455 ?
Cl09 Cs04 Gd01 37.71(3) 4_556 . ?
Cl09 Cs04 Cs03 46.13(3) 4_556 4_556 ?
Cl09 Cs04 Cs03 110.15(3) 4_556 4_456 ?
Cl09 Cs04 Cs04 139.68(3) 4_556 6_556 ?
Cl09 Cs04 Cl0B 88.30(4) 4_556 8_655 ?
Cl0A Cs04 Gd01 37.35(2) . . ?
Cl0A Cs04 Cs03 107.87(3) . 4_456 ?
Cl0A Cs04 Cs03 97.74(3) . 4_556 ?
Cl0A Cs04 Cs04 141.08(2) . 6_556 ?
Cl0A Cs04 Cl09 62.07(4) . 4_556 ?
Cl0A Cs04 Cl0B 134.32(4) . 8_655 ?
Cl0A Cs04 Cl0B 67.09(4) . 1_455 ?
Cl0B Cs04 Gd01 98.06(3) 8_655 . ?
Cl0B Cs04 Gd01 96.93(3) 1_455 . ?
Cl0B Cs04 Cs03 48.07(3) 8_655 4_456 ?
Cl0B Cs04 Cs03 148.11(3) 1_455 4_556 ?
Cl0B Cs04 Cs03 83.94(3) 1_455 4_456 ?
Cl0B Cs04 Cs03 81.66(3) 8_655 4_556 ?
Cl0B Cs04 Cs04 84.00(3) 1_455 6_556 ?
Cl0B Cs04 Cs04 84.08(3) 8_655 6_556 ?
Cl0B Cs04 Cl09 129.15(4) 1_455 4_556 ?
Cl0B Cs04 Cl0B 129.352(19) 1_455 8_655 ?
Cl0C Cs04 Gd01 91.29(3) . . ?
Cl0C Cs04 Cs03 178.16(3) . 4_456 ?
Cl0C Cs04 Cs03 53.48(3) . 4_556 ?
Cl0C Cs04 Cs04 84.99(3) . 6_556 ?
Cl0C Cs04 Cl06 128.30(4) . 1_455 ?
Cl0C Cs04 Cl07 74.45(4) . 3_645 ?
Cl0C Cs04 Cl08 129.37(4) . . ?
Cl0C Cs04 Cl09 71.66(4) . 4_556 ?
Cl0C Cs04 Cl0A 72.61(4) . . ?
Cl0C Cs04 Cl0B 94.67(4) . 1_455 ?
Cl0C Cs04 Cl0B 132.86(4) . 8_655 ?
Gd01 Cs05 Gd01 107.180(11) . 5_566 ?
Cl08 Cs05 Gd01 141.91(3) 5_566 . ?
Cl08 Cs05 Gd01 35.09(2) 5_566 5_566 ?
Cl08 Cs05 Gd01 35.04(2) 4_556 . ?
Cl08 Cs05 Gd01 35.03(2) 8_565 5_566 ?
Cl08 Cs05 Gd01 85.71(2) 4_556 5_566 ?
Cl08 Cs05 Gd01 92.09(3) 8_565 . ?
Cl08 Cs05 Cl08 89.94(4) 8_565 4_556 ?
Cl08 Cs05 Cl08 114.168(15) 5_566 4_556 ?
Cl08 Cs05 Cl08 59.25(4) 8_565 5_566 ?
Cl08 Cs05 Cl09 71.13(4) 8_565 5_666 ?
Cl08 Cs05 Cl09 68.14(3) 5_566 8_665 ?
Cl08 Cs05 Cl09 95.63(4) 8_565 8_665 ?
Cl08 Cs05 Cl09 98.21(4) 5_566 5_666 ?
Cl08 Cs05 Cl0A 60.36(4) 8_565 5_566 ?
Cl08 Cs05 Cl0A 58.40(3) 5_566 5_566 ?
Cl08 Cs05 Cl0A 62.65(4) 8_565 . ?
Cl08 Cs05 Cl0B 121.56(4) 8_565 5_666 ?
Cl08 Cs05 Cl0B 84.80(4) 5_566 5_666 ?
Cl08 Cs05 Cl0C 91.38(4) 5_566 5_666 ?
Cl08 Cs05 Cl0C 149.61(4) 8_565 5_666 ?
Cl09 Cs05 Gd01 145.30(3) 8_665 . ?
Cl09 Cs05 Gd01 98.22(3) 8_665 5_566 ?
Cl09 Cs05 Gd01 94.71(3) 5_666 . ?
Cl09 Cs05 Gd01 101.34(3) 5_666 5_566 ?
Cl09 Cs05 Gd01 141.85(3) . 5_566 ?
Cl09 Cs05 Gd01 35.12(3) . . ?
Cl09 Cs05 Cl08 58.91(3) . 4_556 ?
Cl09 Cs05 Cl08 126.75(3) 5_666 4_556 ?
Cl09 Cs05 Cl08 123.55(4) . 8_565 ?
Cl09 Cs05 Cl08 171.21(4) . 5_566 ?
Cl09 Cs05 Cl08 174.32(4) 8_665 4_556 ?
Cl09 Cs05 Cl09 118.210(16) . 8_665 ?
Cl09 Cs05 Cl09 56.65(4) 5_666 8_665 ?
Cl09 Cs05 Cl09 90.52(4) . 5_666 ?
Cl09 Cs05 Cl0A 60.94(4) . . ?
Cl09 Cs05 Cl0A 114.64(4) . 5_566 ?
Cl09 Cs05 Cl0A 131.47(4) 5_666 5_566 ?
Cl09 Cs05 Cl0B 86.98(4) . 5_666 ?
Cl09 Cs05 Cl0C 86.68(4) . 5_666 ?
Cl0A Cs05 Gd01 34.73(2) . . ?
Cl0A Cs05 Gd01 34.49(2) 5_566 5_566 ?
Cl0A Cs05 Gd01 86.48(3) 5_566 . ?
Cl0A Cs05 Gd01 89.71(3) . 5_566 ?
Cl0A Cs05 Cl08 58.60(4) . 4_556 ?
Cl0A Cs05 Cl08 55.82(3) 5_566 4_556 ?
Cl0A Cs05 Cl08 121.47(4) . 5_566 ?
Cl0A Cs05 Cl09 125.23(4) . 8_665 ?
Cl0A Cs05 Cl09 126.46(3) 5_566 8_665 ?
Cl0A Cs05 Cl09 68.63(4) . 5_666 ?
Cl0A Cs05 Cl0A 87.59(4) . 5_566 ?
Cl0A Cs05 Cl0B 121.52(4) . 5_666 ?
Cl0A Cs05 Cl0C 147.15(4) . 5_666 ?
Cl0B Cs05 Gd01 91.26(3) 5_666 . ?
Cl0B Cs05 Gd01 89.12(3) 5_666 5_566 ?
Cl0B Cs05 Cl08 63.02(3) 5_666 4_556 ?
Cl0B Cs05 Cl09 165.82(4) 5_666 5_666 ?
Cl0B Cs05 Cl09 112.76(4) 5_666 8_665 ?
Cl0B Cs05 Cl0A 61.68(4) 5_666 5_566 ?
Cl0C Cs05 Gd01 121.93(3) 5_666 5_566 ?
Cl0C Cs05 Gd01 117.80(3) 5_666 . ?
Cl0C Cs05 Cl08 110.99(4) 5_666 4_556 ?
Cl0C Cs05 Cl09 63.44(4) 5_666 8_665 ?
Cl0C Cs05 Cl09 109.12(4) 5_666 5_666 ?
Cl0C Cs05 Cl0A 112.93(4) 5_666 5_566 ?
Cl0C Cs05 Cl0B 56.82(4) 5_666 5_666 ?
Gd02 Cl06 Cs03 107.73(5) . 7_565 ?
Gd02 Cl06 Cs03 107.73(5) . 4_556 ?
Gd02 Cl06 Cs04 104.71(5) . 6_656 ?
Gd02 Cl06 Cs04 104.71(5) . 1_655 ?
Cs03 Cl06 Cs03 95.55(5) 7_565 4_556 ?
Cs04 Cl06 Cs03 81.120(18) 6_656 7_565 ?
Cs04 Cl06 Cs03 146.78(6) 1_655 7_565 ?
Cs04 Cl06 Cs03 81.120(18) 1_655 4_556 ?
Cs04 Cl06 Cs03 146.78(6) 6_656 4_556 ?
Cs04 Cl06 Cs04 84.00(5) 1_655 6_656 ?
Gd02 Cl07 Cs03 105.77(5) . 5_666 ?
Gd02 Cl07 Cs03 105.77(5) . 2_664 ?
Gd02 Cl07 Cs04 104.87(5) . 8_665 ?
Gd02 Cl07 Cs04 104.87(5) . 3_655 ?
Cs03 Cl07 Cs03 94.93(5) 2_664 5_666 ?
Cs04 Cl07 Cs03 148.64(6) 8_665 2_664 ?
Cs04 Cl07 Cs03 148.64(6) 3_655 5_666 ?
Cs04 Cl07 Cs03 83.021(17) 3_655 2_664 ?
Cs04 Cl07 Cs03 83.021(17) 8_665 5_666 ?
Cs04 Cl07 Cs04 82.89(5) 8_665 3_655 ?
Gd01 Cl08 Cs03 169.97(6) . 4_456 ?
Gd01 Cl08 Cs04 90.13(4) . . ?
Gd01 Cl08 Cs05 93.70(4) . 8 ?
Gd01 Cl08 Cs05 82.60(4) . 4_556 ?
Gd01 Cl08 Cs05 92.24(4) . 5_566 ?
Cs03 Cl08 Cs05 96.27(4) 4_456 8 ?
Cs03 Cl08 Cs05 98.47(4) 4_456 4_556 ?
Cs03 Cl08 Cs05 87.07(4) 4_456 5_566 ?
Cs04 Cl08 Cs03 79.95(3) . 4_456 ?
Cs04 Cl08 Cs05 175.76(5) . 8 ?
Cs04 Cl08 Cs05 94.12(4) . 5_566 ?
Cs04 Cl08 Cs05 88.62(4) . 4_556 ?
Cs05 Cl08 Cs05 174.18(5) 5_566 4_556 ?
Cs05 Cl08 Cs05 87.56(4) 8 5_566 ?
Cs05 Cl08 Cs05 90.06(4) 8 4_556 ?
Gd01 Cl09 Cs03 165.82(7) . . ?
Gd01 Cl09 Cs04 84.80(5) . 4_556 ?
Gd01 Cl09 Cs05 92.71(5) . 8_655 ?
Gd01 Cl09 Cs05 93.82(5) . . ?
Gd01 Cl09 Cs05 97.47(5) . 5_666 ?
Cs03 Cl09 Cs04 82.16(4) . 4_556 ?
Cs03 Cl09 Cs05 83.81(4) . 8_655 ?
Cs03 Cl09 Cs05 92.47(4) . . ?
Cs03 Cl09 Cs05 95.28(4) . 5_666 ?
Cs04 Cl09 Cs05 176.31(5) 4_556 5_666 ?
Cs04 Cl09 Cs05 98.73(4) 4_556 8_655 ?
Cs05 Cl09 Cs04 93.28(5) . 4_556 ?
Cs05 Cl09 Cs05 166.80(5) . 8_655 ?
Cs05 Cl09 Cs05 89.48(4) . 5_666 ?
Cs05 Cl09 Cs05 78.30(4) 5_666 8_655 ?
Gd01 Cl0A Cs03 164.41(7) . 5_666 ?
Gd01 Cl0A Cs04 86.54(4) . . ?
Gd01 Cl0A Cs05 87.16(5) . 5_566 ?
Gd01 Cl0A Cs05 93.10(5) . . ?
Cs03 Cl0A Cs04 82.74(4) 5_666 . ?
Cs03 Cl0A Cs05 103.44(5) 5_666 5_566 ?
Cs03 Cl0A Cs05 97.77(4) 5_666 . ?
Cs04 Cl0A Cs05 179.13(7) . . ?
Cs04 Cl0A Cs05 86.79(4) . 5_566 ?
Cs05 Cl0A Cs05 92.40(4) . 5_566 ?
Gd02 Cl0B Cs03 144.96(7) . 5_766 ?
Gd02 Cl0B Cs04 99.73(5) . 8_665 ?
Gd02 Cl0B Cs04 99.94(5) . 1_655 ?
Gd02 Cl0B Cs05 107.38(6) . 5_666 ?
Cs03 Cl0B Cs04 78.62(3) 5_766 8_665 ?
Cs03 Cl0B Cs04 83.42(4) 5_766 1_655 ?
Cs03 Cl0B Cs05 107.59(5) 5_766 5_666 ?
Cs04 Cl0B Cs04 160.06(5) 1_655 8_665 ?
Cs04 Cl0B Cs05 88.12(4) 1_655 5_666 ?
Cs04 Cl0B Cs05 89.11(4) 8_665 5_666 ?
Gd02 Cl0C Cs03 100.60(5) . 4_556 ?
Gd02 Cl0C Cs03 102.37(5) . 5_666 ?
Gd02 Cl0C Cs04 136.13(7) . . ?
Gd02 Cl0C Cs05 110.82(5) . 5_666 ?
Cs03 Cl0C Cs03 156.99(5) 5_666 4_556 ?
Cs03 Cl0C Cs05 86.30(4) 5_666 5_666 ?
Cs04 Cl0C Cs03 80.48(3) . 4_556 ?
Cs04 Cl0C Cs03 83.83(4) . 5_666 ?
Cs04 Cl0C Cs05 112.92(5) . 5_666 ?
Cs05 Cl0C Cs03 84.44(4) 5_666 4_556 ?

_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 2.619
_oxdiff_exptl_absorpt_empirical_full_min 0.517
