# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_Cs2NiCe2F16
_database_code_depnum_ccdc_archive 'CCDC 1982886'
loop_
_audit_author_name
_audit_author_address
'Vladislav Klepov'
;University of South Carolina
United States of America
;
_audit_update_record             
;
2020-02-09 deposited with the CCDC.	2020-04-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ce3 Cs2 F16 Ni'
_chemical_formula_weight         1048.89

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      hexagonal
_space_group_IT_number           194
_space_group_name_H-M_alt        'P 63/m m c'
_space_group_name_Hall           '-P 6c 2c'

_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, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, z-1/2'

_cell_length_a                   7.8687(2)
_cell_length_b                   7.8687(2)
_cell_length_c                   12.8302(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     687.97(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    8537
_cell_measurement_theta_min      2.99
_cell_measurement_theta_max      33.08

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    5.063
_exptl_crystal_F_000             912
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    16.470
_shelx_estimated_absorpt_T_min   0.638
_shelx_estimated_absorpt_T_max   0.853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3035
_exptl_absorpt_correction_T_max  0.3839
_exptl_absorpt_process_details   
;
 Reference: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10772
_diffrn_reflns_av_unetI/netI     0.0086
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         4.363
_diffrn_reflns_theta_max         27.390
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             335
_reflns_number_gt                330
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0036P)²+14.2728P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         335
_refine_ls_number_parameters     28
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0236
_refine_ls_R_factor_gt           0.0231
_refine_ls_wR_factor_ref         0.0450
_refine_ls_wR_factor_gt          0.0448
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_restrained_S_all      1.148
_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
Ce1 Ce 0.34008(8) 0.17004(4) 0.250000 0.00772(15) Uani 1 4 d S T P . .
Cs1 Cs 0.333333 0.666667 0.05912(7) 0.0275(2) Uani 1 6 d S T P . .
F1 F 0.1748(5) 0.3495(10) 0.250000 0.0161(12) Uani 1 4 d S T P . .
F2 F 0.000000 0.000000 0.250000 0.014(2) Uani 1 12 d S T P . .
F3 F 0.2394(7) 0.1197(3) 0.4117(3) 0.0168(9) Uani 1 2 d S T P . .
F4 F 0.5527(3) 0.4473(3) 0.1566(3) 0.0127(8) Uani 1 2 d S T P . .
Ni1 Ni 0.000000 0.000000 0.500000 0.0096(4) Uani 1 12 d S T P . .


_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
Ce1 F3 2.185(4) 16_556 ?
Ce1 F3 2.185(4) . ?
Ce1 F4 2.312(2) 17_656 ?
Ce1 F4 2.312(2) 2_655 ?
Ce1 F4 2.312(2) . ?
Ce1 F4 2.312(2) 16_556 ?
Ce1 F2 2.3175(6) . ?
Ce1 F1 2.350(4) 3 ?
Ce1 F1 2.350(4) . ?
Ce1 Ce1 3.8547(10) 3_665 ?
Ce1 Ce1 3.8548(10) 2_655 ?
Ce1 Ce1 4.0139(10) 2 ?
Cs1 F4 3.173(4) 15 ?
Cs1 F4 3.173(4) 14_565 ?
Cs1 F4 3.173(4) 13_665 ?
Cs1 F4 3.241(4) 2_665 ?
Cs1 F4 3.241(4) 3_565 ?
Cs1 F4 3.241(4) . ?
Cs1 F1 3.266(5) 3_565 ?
Cs1 F1 3.266(5) 2_665 ?
Cs1 F1 3.266(5) . ?
Cs1 F3 3.472(4) 5_564 ?
Cs1 F3 3.472(4) 6_554 ?
Cs1 F3 3.472(4) 4_664 ?
F3 Ni1 1.987(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F3 Ce1 F3 143.4(2) 16_556 . ?
F3 Ce1 F4 133.55(11) 16_556 17_656 ?
F3 Ce1 F4 72.81(12) . 17_656 ?
F3 Ce1 F4 72.81(12) 16_556 2_655 ?
F3 Ce1 F4 133.55(11) . 2_655 ?
F4 Ce1 F4 62.47(16) 17_656 2_655 ?
F3 Ce1 F4 72.81(12) 16_556 . ?
F3 Ce1 F4 133.55(11) . . ?
F4 Ce1 F4 102.39(19) 17_656 . ?
F4 Ce1 F4 71.1(2) 2_655 . ?
F3 Ce1 F4 133.55(11) 16_556 16_556 ?
F3 Ce1 F4 72.81(12) . 16_556 ?
F4 Ce1 F4 71.1(2) 17_656 16_556 ?
F4 Ce1 F4 102.39(19) 2_655 16_556 ?
F4 Ce1 F4 62.46(16) . 16_556 ?
F3 Ce1 F2 71.70(12) 16_556 . ?
F3 Ce1 F2 71.70(12) . . ?
F4 Ce1 F2 128.80(10) 17_656 . ?
F4 Ce1 F2 128.80(10) 2_655 . ?
F4 Ce1 F2 128.81(10) . . ?
F4 Ce1 F2 128.80(10) 16_556 . ?
F3 Ce1 F1 81.35(7) 16_556 3 ?
F3 Ce1 F1 81.35(7) . 3 ?
F4 Ce1 F1 77.86(16) 17_656 3 ?
F4 Ce1 F1 77.86(16) 2_655 3 ?
F4 Ce1 F1 144.19(12) . 3 ?
F4 Ce1 F1 144.19(12) 16_556 3 ?
F2 Ce1 F1 61.36(14) . 3 ?
F3 Ce1 F1 81.35(7) 16_556 . ?
F3 Ce1 F1 81.35(7) . . ?
F4 Ce1 F1 144.19(12) 17_656 . ?
F4 Ce1 F1 144.19(12) 2_655 . ?
F4 Ce1 F1 77.86(16) . . ?
F4 Ce1 F1 77.86(16) 16_556 . ?
F2 Ce1 F1 61.36(14) . . ?
F1 Ce1 F1 122.7(3) 3 . ?
F3 Ce1 Ce1 105.78(10) 16_556 3_665 ?
F3 Ce1 Ce1 105.78(10) . 3_665 ?
F4 Ce1 Ce1 75.41(11) 17_656 3_665 ?
F4 Ce1 Ce1 75.41(11) 2_655 3_665 ?
F4 Ce1 Ce1 33.53(8) . 3_665 ?
F4 Ce1 Ce1 33.53(8) 16_556 3_665 ?
F2 Ce1 Ce1 150.0 . 3_665 ?
F1 Ce1 Ce1 148.64(14) 3 3_665 ?
F1 Ce1 Ce1 88.64(14) . 3_665 ?
F3 Ce1 Ce1 105.78(10) 16_556 2_655 ?
F3 Ce1 Ce1 105.78(10) . 2_655 ?
F4 Ce1 Ce1 33.53(8) 17_656 2_655 ?
F4 Ce1 Ce1 33.53(8) 2_655 2_655 ?
F4 Ce1 Ce1 75.41(11) . 2_655 ?
F4 Ce1 Ce1 75.41(11) 16_556 2_655 ?
F2 Ce1 Ce1 150.0 . 2_655 ?
F1 Ce1 Ce1 88.64(14) 3 2_655 ?
F1 Ce1 Ce1 148.64(14) . 2_655 ?
Ce1 Ce1 Ce1 60.0 3_665 2_655 ?
F3 Ce1 Ce1 74.22(10) 16_556 2 ?
F3 Ce1 Ce1 74.22(10) . 2 ?
F4 Ce1 Ce1 146.47(8) 17_656 2 ?
F4 Ce1 Ce1 146.47(8) 2_655 2 ?
F4 Ce1 Ce1 104.59(11) . 2 ?
F4 Ce1 Ce1 104.59(11) 16_556 2 ?
F2 Ce1 Ce1 30.0 . 2 ?
F1 Ce1 Ce1 91.36(14) 3 2 ?
F1 Ce1 Ce1 31.36(14) . 2 ?
Ce1 Ce1 Ce1 120.0 3_665 2 ?
Ce1 Ce1 Ce1 180.0 2_655 2 ?
F4 Cs1 F4 50.16(13) 15 14_565 ?
F4 Cs1 F4 50.16(13) 15 13_665 ?
F4 Cs1 F4 50.16(13) 14_565 13_665 ?
F4 Cs1 F4 124.21(6) 15 2_665 ?
F4 Cs1 F4 83.39(10) 14_565 2_665 ?
F4 Cs1 F4 124.21(6) 13_665 2_665 ?
F4 Cs1 F4 83.39(10) 15 3_565 ?
F4 Cs1 F4 124.21(6) 14_565 3_565 ?
F4 Cs1 F4 124.21(6) 13_665 3_565 ?
F4 Cs1 F4 106.07(8) 2_665 3_565 ?
F4 Cs1 F4 124.21(6) 15 . ?
F4 Cs1 F4 124.21(6) 14_565 . ?
F4 Cs1 F4 83.39(10) 13_665 . ?
F4 Cs1 F4 106.07(8) 2_665 . ?
F4 Cs1 F4 106.07(8) 3_565 . ?
F4 Cs1 F1 119.47(10) 15 3_565 ?
F4 Cs1 F1 119.47(10) 14_565 3_565 ?
F4 Cs1 F1 167.88(12) 13_665 3_565 ?
F4 Cs1 F1 53.52(5) 2_665 3_565 ?
F4 Cs1 F1 53.53(5) 3_565 3_565 ?
F4 Cs1 F1 108.73(11) . 3_565 ?
F4 Cs1 F1 167.88(12) 15 2_665 ?
F4 Cs1 F1 119.47(10) 14_565 2_665 ?
F4 Cs1 F1 119.47(10) 13_665 2_665 ?
F4 Cs1 F1 53.53(5) 2_665 2_665 ?
F4 Cs1 F1 108.73(11) 3_565 2_665 ?
F4 Cs1 F1 53.52(5) . 2_665 ?
F1 Cs1 F1 69.92(14) 3_565 2_665 ?
F4 Cs1 F1 119.47(10) 15 . ?
F4 Cs1 F1 167.88(12) 14_565 . ?
F4 Cs1 F1 119.47(10) 13_665 . ?
F4 Cs1 F1 108.73(11) 2_665 . ?
F4 Cs1 F1 53.53(5) 3_565 . ?
F4 Cs1 F1 53.52(5) . . ?
F1 Cs1 F1 69.92(14) 3_565 . ?
F1 Cs1 F1 69.92(14) 2_665 . ?
F4 Cs1 F3 47.13(6) 15 5_564 ?
F4 Cs1 F3 47.13(6) 14_565 5_564 ?
F4 Cs1 F3 86.29(11) 13_665 5_564 ?
F4 Cs1 F3 79.83(6) 2_665 5_564 ?
F4 Cs1 F3 79.83(6) 3_565 5_564 ?
F4 Cs1 F3 169.67(10) . 5_564 ?
F1 Cs1 F3 81.59(11) 3_565 5_564 ?
F1 Cs1 F3 133.31(4) 2_665 5_564 ?
F1 Cs1 F3 133.31(4) . 5_564 ?
F4 Cs1 F3 47.13(6) 15 6_554 ?
F4 Cs1 F3 86.29(11) 14_565 6_554 ?
F4 Cs1 F3 47.13(6) 13_665 6_554 ?
F4 Cs1 F3 169.67(10) 2_665 6_554 ?
F4 Cs1 F3 79.83(6) 3_565 6_554 ?
F4 Cs1 F3 79.83(6) . 6_554 ?
F1 Cs1 F3 133.31(4) 3_565 6_554 ?
F1 Cs1 F3 133.31(4) 2_665 6_554 ?
F1 Cs1 F3 81.59(12) . 6_554 ?
F3 Cs1 F3 93.13(9) 5_564 6_554 ?
F4 Cs1 F3 86.29(11) 15 4_664 ?
F4 Cs1 F3 47.13(6) 14_565 4_664 ?
F4 Cs1 F3 47.13(6) 13_665 4_664 ?
F4 Cs1 F3 79.83(6) 2_665 4_664 ?
F4 Cs1 F3 169.67(10) 3_565 4_664 ?
F4 Cs1 F3 79.83(6) . 4_664 ?
F1 Cs1 F3 133.31(4) 3_565 4_664 ?
F1 Cs1 F3 81.59(12) 2_665 4_664 ?
F1 Cs1 F3 133.31(4) . 4_664 ?
F3 Cs1 F3 93.13(9) 5_564 4_664 ?
F3 Cs1 F3 93.13(9) 6_554 4_664 ?
Ce1 F1 Ce1 117.3(3) 2 . ?
Ce1 F1 Cs1 110.14(5) 2 16_556 ?
Ce1 F1 Cs1 110.14(5) . 16_556 ?
Ce1 F1 Cs1 110.14(5) 2 . ?
Ce1 F1 Cs1 110.14(5) . . ?
Cs1 F1 Cs1 97.15(18) 16_556 . ?
Ce1 F2 Ce1 120.000(1) 2 . ?
Ce1 F2 Ce1 120.0 2 3 ?
Ce1 F2 Ce1 120.0 . 3 ?
Ni1 F3 Ce1 143.1(2) . . ?
Ni1 F3 Cs1 112.20(15) . 4_665 ?
Ce1 F3 Cs1 104.72(15) . 4_665 ?
Ce1 F4 Ce1 112.94(16) . 3_665 ?
Ce1 F4 Cs1 111.03(11) . 13_665 ?
Ce1 F4 Cs1 111.03(11) 3_665 13_665 ?
Ce1 F4 Cs1 112.07(12) . . ?
Ce1 F4 Cs1 112.07(12) 3_665 . ?
Cs1 F4 Cs1 96.61(10) 13_665 . ?
F3 Ni1 F3 89.32(17) . 15_556 ?
F3 Ni1 F3 90.68(17) . 3 ?
F3 Ni1 F3 180.0(2) 15_556 3 ?
F3 Ni1 F3 90.68(17) . 2 ?
F3 Ni1 F3 89.32(17) 15_556 2 ?
F3 Ni1 F3 90.68(17) 3 2 ?
F3 Ni1 F3 89.32(17) . 14_556 ?
F3 Ni1 F3 90.68(17) 15_556 14_556 ?
F3 Ni1 F3 89.32(17) 3 14_556 ?
F3 Ni1 F3 180.00(19) 2 14_556 ?
F3 Ni1 F3 180.0 . 13_556 ?
F3 Ni1 F3 90.68(17) 15_556 13_556 ?
F3 Ni1 F3 89.32(17) 3 13_556 ?
F3 Ni1 F3 89.32(17) 2 13_556 ?
F3 Ni1 F3 90.68(17) 14_556 13_556 ?

_refine_diff_density_max         1.677
_refine_diff_density_min         -1.049
_refine_diff_density_rms         0.180

####################################################################### 
# 
# 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_Cs2ZnCe3F16
_database_code_depnum_ccdc_archive 'CCDC 1982889'
loop_
_audit_author_name
_audit_author_address
'Vladislav Klepov'
;University of South Carolina
United States of America
;
_audit_update_record             
;
2020-02-09 deposited with the CCDC.	2020-04-12 downloaded from the CCDC.
;
_audit_creation_date             2019-10-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Ce3 Cs2 F16 Zn1'
_chemical_formula_sum            'Ce3 Cs2 F16 Zn'
_chemical_formula_weight         1055.55
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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'
Ce Ce -0.2486 2.6331 '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      hexagonal
_space_group_IT_number           194
_space_group_name_H-M_alt        'P 63/m m c'
_space_group_name_Hall           '-P 6c 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, z-1/2'

_cell_length_a                   7.8769(2)
_cell_length_b                   7.8769(2)
_cell_length_c                   12.9013(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     693.23(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9911
_cell_measurement_temperature    304(2)
_cell_measurement_theta_max      33.13
_cell_measurement_theta_min      2.99
_shelx_estimated_absorpt_T_max   0.851
_shelx_estimated_absorpt_T_min   0.731
_exptl_absorpt_coefficient_mu    16.717
_exptl_absorpt_correction_T_max  0.2694
_exptl_absorpt_correction_T_min  0.1917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1254 before and 0.0530 after correction.
The Ratio of minimum to maximum transmission is 0.7116.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    5.057
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             916
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_unetI/netI     0.0105
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16989
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.444
_diffrn_reflns_theta_min         2.986
_diffrn_ambient_temperature      304.1
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                471
_reflns_number_total             480
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.946
_refine_diff_density_min         -0.813
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       0.00117(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     29
_refine_ls_number_reflns         480
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0116
_refine_ls_R_factor_gt           0.0113
_refine_ls_restrained_S_all      1.155
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0048P)²+1.5989P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0236
_refine_ls_wR_factor_ref         0.0237
_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
Ce1 Ce 0.34014(3) 0.17007(2) 0.250000 0.00796(6) Uani 1 4 d S T P . .
Cs1 Cs 0.333333 0.666667 0.05869(3) 0.02898(9) Uani 1 6 d S T P . .
F1 F 0.17586(16) 0.3517(3) 0.250000 0.0162(4) Uani 1 4 d S T P . .
F2 F 0.000000 0.000000 0.250000 0.0121(7) Uani 1 12 d S T P . .
F3 F 0.2416(2) 0.12080(12) 0.41109(12) 0.0193(3) Uani 1 2 d S T P . .
F4 F 0.55247(12) 0.44753(12) 0.15709(11) 0.0143(3) Uani 1 2 d S T P . .
Zn1 Zn 0.000000 0.000000 0.500000 0.00979(13) Uani 1 12 d S T P . .


_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
Ce1 Ce1 4.0188(3) 2 ?
Ce1 Ce1 3.8580(3) 3_665 ?
Ce1 Ce1 3.8581(3) 2_655 ?
Ce1 F1 2.3608(12) 3 ?
Ce1 F1 2.3608(12) . ?
Ce1 F2 2.32030(19) . ?
Ce1 F3 2.1843(15) . ?
Ce1 F3 2.1842(15) 16_556 ?
Ce1 F4 2.3141(8) . ?
Ce1 F4 2.3141(8) 16_556 ?
Ce1 F4 2.3141(8) 2_655 ?
Ce1 F4 2.3141(8) 17_656 ?
Cs1 F1 3.2722(15) . ?
Cs1 F1 3.2722(15) 3_565 ?
Cs1 F1 3.2722(15) 2_665 ?
Cs1 F3 3.4690(16) 5_564 ?
Cs1 F3 3.4690(16) 4_664 ?
Cs1 F3 3.4690(16) 6_554 ?
Cs1 F4 3.1902(15) 14_565 ?
Cs1 F4 3.1902(15) 15 ?
Cs1 F4 3.1902(15) 13_665 ?
Cs1 F4 3.2481(16) 2_665 ?
Cs1 F4 3.2481(16) . ?
Cs1 F4 3.2481(16) 3_565 ?
F3 Zn1 2.0080(15) . ?

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
Ce1 Ce1 Ce1 180.0 2_655 2 ?
Ce1 Ce1 Ce1 60.0 3_665 2_655 ?
Ce1 Ce1 Ce1 120.0 3_665 2 ?
F1 Ce1 Ce1 148.34(5) 3 3_665 ?
F1 Ce1 Ce1 91.66(5) 3 2 ?
F1 Ce1 Ce1 88.34(5) . 3_665 ?
F1 Ce1 Ce1 88.34(5) 3 2_655 ?
F1 Ce1 Ce1 31.66(5) . 2 ?
F1 Ce1 Ce1 148.34(5) . 2_655 ?
F1 Ce1 F1 123.32(9) 3 . ?
F2 Ce1 Ce1 150.0 . 3_665 ?
F2 Ce1 Ce1 150.0 . 2_655 ?
F2 Ce1 Ce1 30.000(1) . 2 ?
F2 Ce1 F1 61.66(5) . 3 ?
F2 Ce1 F1 61.66(5) . . ?
F3 Ce1 Ce1 105.46(4) . 2_655 ?
F3 Ce1 Ce1 74.54(4) 16_556 2 ?
F3 Ce1 Ce1 105.46(4) 16_556 3_665 ?
F3 Ce1 Ce1 105.46(4) . 3_665 ?
F3 Ce1 Ce1 74.54(4) . 2 ?
F3 Ce1 Ce1 105.46(4) 16_556 2_655 ?
F3 Ce1 F1 81.60(2) 16_556 . ?
F3 Ce1 F1 81.60(2) 16_556 3 ?
F3 Ce1 F1 81.60(2) . 3 ?
F3 Ce1 F1 81.60(2) . . ?
F3 Ce1 F2 72.08(4) 16_556 . ?
F3 Ce1 F2 72.08(4) . . ?
F3 Ce1 F3 144.15(9) 16_556 . ?
F3 Ce1 F4 72.53(4) . 17_656 ?
F3 Ce1 F4 133.27(4) . . ?
F3 Ce1 F4 133.27(4) 16_556 17_656 ?
F3 Ce1 F4 133.27(4) 16_556 16_556 ?
F3 Ce1 F4 72.53(5) 16_556 . ?
F3 Ce1 F4 133.27(4) . 2_655 ?
F3 Ce1 F4 72.53(5) . 16_556 ?
F3 Ce1 F4 72.53(4) 16_556 2_655 ?
F4 Ce1 Ce1 104.51(4) . 2 ?
F4 Ce1 Ce1 104.51(4) 16_556 2 ?
F4 Ce1 Ce1 146.47(3) 2_655 2 ?
F4 Ce1 Ce1 33.53(3) 2_655 2_655 ?
F4 Ce1 Ce1 75.49(4) 17_656 3_665 ?
F4 Ce1 Ce1 75.49(4) 2_655 3_665 ?
F4 Ce1 Ce1 33.53(3) 17_656 2_655 ?
F4 Ce1 Ce1 75.49(4) 16_556 2_655 ?
F4 Ce1 Ce1 33.53(3) 16_556 3_665 ?
F4 Ce1 Ce1 75.49(4) . 2_655 ?
F4 Ce1 Ce1 33.53(3) . 3_665 ?
F4 Ce1 Ce1 146.47(3) 17_656 2 ?
F4 Ce1 F1 77.52(6) 2_655 3 ?
F4 Ce1 F1 77.52(6) . . ?
F4 Ce1 F1 144.12(4) . 3 ?
F4 Ce1 F1 77.52(6) 17_656 3 ?
F4 Ce1 F1 77.52(6) 16_556 . ?
F4 Ce1 F1 144.12(4) 2_655 . ?
F4 Ce1 F1 144.12(4) 16_556 3 ?
F4 Ce1 F1 144.12(4) 17_656 . ?
F4 Ce1 F2 128.75(4) . . ?
F4 Ce1 F2 128.75(4) 2_655 . ?
F4 Ce1 F2 128.75(4) 17_656 . ?
F4 Ce1 F2 128.75(4) 16_556 . ?
F4 Ce1 F4 71.33(8) 2_655 . ?
F4 Ce1 F4 102.50(7) 17_656 . ?
F4 Ce1 F4 71.33(8) 17_656 16_556 ?
F4 Ce1 F4 102.50(7) 2_655 16_556 ?
F4 Ce1 F4 62.39(6) . 16_556 ?
F4 Ce1 F4 62.39(6) 17_656 2_655 ?
F1 Cs1 F1 69.31(5) 3_565 . ?
F1 Cs1 F1 69.31(5) 2_665 . ?
F1 Cs1 F1 69.31(5) 3_565 2_665 ?
F1 Cs1 F3 133.508(16) 3_565 6_554 ?
F1 Cs1 F3 133.508(16) 3_565 4_664 ?
F1 Cs1 F3 82.26(4) 3_565 5_564 ?
F1 Cs1 F3 82.26(4) 2_665 4_664 ?
F1 Cs1 F3 82.26(4) . 6_554 ?
F1 Cs1 F3 133.508(16) . 5_564 ?
F1 Cs1 F3 133.507(16) . 4_664 ?
F1 Cs1 F3 133.507(16) 2_665 6_554 ?
F1 Cs1 F3 133.508(16) 2_665 5_564 ?
F3 Cs1 F3 92.75(4) 6_554 4_664 ?
F3 Cs1 F3 92.75(4) 5_564 4_664 ?
F3 Cs1 F3 92.75(4) 5_564 6_554 ?
F4 Cs1 F1 53.346(19) 2_665 3_565 ?
F4 Cs1 F1 119.86(3) 13_665 2_665 ?
F4 Cs1 F1 119.86(3) 13_665 . ?
F4 Cs1 F1 53.347(19) 3_565 3_565 ?
F4 Cs1 F1 119.86(3) 15 . ?
F4 Cs1 F1 119.86(3) 14_565 2_665 ?
F4 Cs1 F1 168.19(4) 15 2_665 ?
F4 Cs1 F1 108.03(4) 3_565 2_665 ?
F4 Cs1 F1 53.347(19) 3_565 . ?
F4 Cs1 F1 53.347(19) . 2_665 ?
F4 Cs1 F1 119.86(3) 15 3_565 ?
F4 Cs1 F1 108.03(4) . 3_565 ?
F4 Cs1 F1 53.347(19) . . ?
F4 Cs1 F1 108.03(4) 2_665 . ?
F4 Cs1 F1 168.19(4) 14_565 . ?
F4 Cs1 F1 119.86(3) 14_565 3_565 ?
F4 Cs1 F1 53.348(19) 2_665 2_665 ?
F4 Cs1 F1 168.20(4) 13_665 3_565 ?
F4 Cs1 F3 46.91(2) 15 5_564 ?
F4 Cs1 F3 169.71(4) 2_665 6_554 ?
F4 Cs1 F3 46.91(2) 13_665 4_664 ?
F4 Cs1 F3 80.20(2) . 4_664 ?
F4 Cs1 F3 85.94(4) 15 4_664 ?
F4 Cs1 F3 46.91(2) 14_565 4_664 ?
F4 Cs1 F3 169.71(4) 3_565 4_664 ?
F4 Cs1 F3 46.91(2) 14_565 5_564 ?
F4 Cs1 F3 80.20(2) 3_565 5_564 ?
F4 Cs1 F3 80.20(2) . 6_554 ?
F4 Cs1 F3 169.71(4) . 5_564 ?
F4 Cs1 F3 85.94(4) 13_665 5_564 ?
F4 Cs1 F3 46.91(2) 15 6_554 ?
F4 Cs1 F3 80.20(2) 2_665 4_664 ?
F4 Cs1 F3 46.91(2) 13_665 6_554 ?
F4 Cs1 F3 80.20(2) 2_665 5_564 ?
F4 Cs1 F3 80.20(2) 3_565 6_554 ?
F4 Cs1 F3 85.94(4) 14_565 6_554 ?
F4 Cs1 F4 124.46(2) 14_565 3_565 ?
F4 Cs1 F4 83.77(4) 14_565 2_665 ?
F4 Cs1 F4 124.46(2) 13_665 2_665 ?
F4 Cs1 F4 105.72(3) 3_565 . ?
F4 Cs1 F4 83.77(4) 13_665 . ?
F4 Cs1 F4 105.72(3) 2_665 . ?
F4 Cs1 F4 124.46(2) 15 . ?
F4 Cs1 F4 124.46(2) 13_665 3_565 ?
F4 Cs1 F4 83.77(4) 15 3_565 ?
F4 Cs1 F4 124.46(2) 14_565 . ?
F4 Cs1 F4 50.04(5) 15 13_665 ?
F4 Cs1 F4 105.72(3) 2_665 3_565 ?
F4 Cs1 F4 50.04(5) 14_565 13_665 ?
F4 Cs1 F4 124.46(2) 15 2_665 ?
F4 Cs1 F4 50.04(5) 15 14_565 ?
Ce1 F1 Ce1 116.68(9) 2 . ?
Ce1 F1 Cs1 110.159(15) . . ?
Ce1 F1 Cs1 110.160(15) 2 . ?
Ce1 F1 Cs1 110.160(15) . 16_556 ?
Ce1 F1 Cs1 110.160(15) 2 16_556 ?
Cs1 F1 Cs1 97.92(6) 16_556 . ?
Ce1 F2 Ce1 120.0 2 3 ?
Ce1 F2 Ce1 120.0 . 3 ?
Ce1 F2 Ce1 120.0 2 . ?
Ce1 F3 Cs1 105.37(6) . 4_665 ?
Zn1 F3 Ce1 142.76(8) . . ?
Zn1 F3 Cs1 111.87(6) . 4_665 ?
Ce1 F4 Ce1 112.94(6) . 3_665 ?
Ce1 F4 Cs1 110.99(4) . 13_665 ?
Ce1 F4 Cs1 110.99(4) 3_665 13_665 ?
Ce1 F4 Cs1 112.28(4) . . ?
Ce1 F4 Cs1 112.28(4) 3_665 . ?
Cs1 F4 Cs1 96.23(4) 13_665 . ?
F3 Zn1 F3 89.40(6) 3 14_556 ?
F3 Zn1 F3 90.60(6) 3 2 ?
F3 Zn1 F3 90.60(6) 15_556 14_556 ?
F3 Zn1 F3 90.60(6) . 2 ?
F3 Zn1 F3 89.40(6) 15_556 2 ?
F3 Zn1 F3 180.00(7) 14_556 2 ?
F3 Zn1 F3 89.40(6) . 15_556 ?
F3 Zn1 F3 180.0 . 13_556 ?
F3 Zn1 F3 90.60(6) 13_556 14_556 ?
F3 Zn1 F3 90.60(6) 15_556 13_556 ?
F3 Zn1 F3 90.60(6) . 3 ?
F3 Zn1 F3 89.40(6) 3 13_556 ?
F3 Zn1 F3 89.40(6) 13_556 2 ?
F3 Zn1 F3 89.40(6) . 14_556 ?
F3 Zn1 F3 180.00(7) 15_556 3 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_Cs2MnCe2F16
_database_code_depnum_ccdc_archive 'CCDC 1982887'
loop_
_audit_author_name
_audit_author_address
'Vladislav Klepov'
;University of South Carolina
United States of America
;
_audit_update_record             
;
2020-02-09 deposited with the CCDC.	2020-04-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ce3 Co Cs2 F16'
_chemical_formula_weight         1049.11

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      hexagonal
_space_group_IT_number           194
_space_group_name_H-M_alt        'P 63/m m c'
_space_group_name_Hall           '-P 6c 2c'

_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, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, z-1/2'

_cell_length_a                   7.8823(2)
_cell_length_b                   7.8823(2)
_cell_length_c                   12.9303(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     695.74(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    9963
_cell_measurement_theta_min      2.98
_cell_measurement_theta_max      33.10

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    5.008
_exptl_crystal_F_000             910
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    16.125
_shelx_estimated_absorpt_T_min   0.643
_shelx_estimated_absorpt_T_max   0.855
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4082
_exptl_absorpt_correction_T_max  0.4954
_exptl_absorpt_process_details   
;
 Reference: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18480
_diffrn_reflns_av_unetI/netI     0.0058
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.984
_diffrn_reflns_theta_max         27.469
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             338
_reflns_number_gt                337
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0047P)²+2.3895P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         338
_refine_ls_number_parameters     28
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0114
_refine_ls_R_factor_gt           0.0113
_refine_ls_wR_factor_ref         0.0236
_refine_ls_wR_factor_gt          0.0236
_refine_ls_goodness_of_fit_ref   1.220
_refine_ls_restrained_S_all      1.220
_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
Ce1 Ce 0.34026(4) 0.17013(2) 0.250000 0.00719(8) Uani 1 4 d S T P . .
Cs1 Cs 0.333333 0.666667 0.05863(3) 0.02843(12) Uani 1 6 d S T P . .
F1 F 0.1757(2) 0.3513(4) 0.250000 0.0161(6) Uani 1 4 d S T P . .
F2 F 0.000000 0.000000 0.250000 0.0121(9) Uani 1 12 d S T P . .
F3 F 0.2421(3) 0.12103(15) 0.41052(15) 0.0186(4) Uani 1 2 d S T P . .
F4 F 0.55246(15) 0.44754(15) 0.15723(14) 0.0137(4) Uani 1 2 d S T P . .
Co1 Co 0.000000 0.000000 0.500000 0.0083(2) Uani 1 12 d S T P . .


_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
Ce1 F3 2.1812(19) . ?
Ce1 F3 2.1812(19) 16_556 ?
Ce1 F4 2.3152(10) 16_556 ?
Ce1 F4 2.3152(10) 17_656 ?
Ce1 F4 2.3152(10) 2_655 ?
Ce1 F4 2.3153(10) . ?
Ce1 F2 2.3227(3) . ?
Ce1 F1 2.3613(15) . ?
Ce1 F1 2.3614(15) 3 ?
Ce1 Ce1 3.8593(4) 3_665 ?
Ce1 Ce1 3.8593(4) 2_655 ?
Ce1 Ce1 4.0230(4) 3 ?
Cs1 F4 3.1972(19) 15 ?
Cs1 F4 3.1972(19) 14_565 ?
Cs1 F4 3.1972(19) 13_665 ?
Cs1 F4 3.252(2) 2_665 ?
Cs1 F4 3.252(2) 3_565 ?
Cs1 F4 3.252(2) . ?
Cs1 F1 3.2797(19) 3_565 ?
Cs1 F1 3.2798(19) . ?
Cs1 F1 3.2798(19) 2_665 ?
Cs1 F3 3.474(2) 5_564 ?
Cs1 F3 3.474(2) 6_554 ?
Cs1 F3 3.474(2) 4_664 ?
F3 Co1 2.017(2) . ?

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
F3 Ce1 F3 144.20(11) . 16_556 ?
F3 Ce1 F4 72.50(6) . 16_556 ?
F3 Ce1 F4 133.26(5) 16_556 16_556 ?
F3 Ce1 F4 72.50(6) . 17_656 ?
F3 Ce1 F4 133.26(5) 16_556 17_656 ?
F4 Ce1 F4 71.36(10) 16_556 17_656 ?
F3 Ce1 F4 133.26(5) . 2_655 ?
F3 Ce1 F4 72.50(6) 16_556 2_655 ?
F4 Ce1 F4 102.54(9) 16_556 2_655 ?
F4 Ce1 F4 62.41(8) 17_656 2_655 ?
F3 Ce1 F4 133.26(5) . . ?
F3 Ce1 F4 72.50(6) 16_556 . ?
F4 Ce1 F4 62.41(8) 16_556 . ?
F4 Ce1 F4 102.54(9) 17_656 . ?
F4 Ce1 F4 71.35(10) 2_655 . ?
F3 Ce1 F2 72.10(5) . . ?
F3 Ce1 F2 72.10(5) 16_556 . ?
F4 Ce1 F2 128.73(4) 16_556 . ?
F4 Ce1 F2 128.73(4) 17_656 . ?
F4 Ce1 F2 128.73(4) 2_655 . ?
F4 Ce1 F2 128.73(4) . . ?
F3 Ce1 F1 81.59(3) . . ?
F3 Ce1 F1 81.59(3) 16_556 . ?
F4 Ce1 F1 77.57(7) 16_556 . ?
F4 Ce1 F1 144.16(5) 17_656 . ?
F4 Ce1 F1 144.16(5) 2_655 . ?
F4 Ce1 F1 77.57(7) . . ?
F2 Ce1 F1 61.59(6) . . ?
F3 Ce1 F1 81.59(3) . 3 ?
F3 Ce1 F1 81.59(3) 16_556 3 ?
F4 Ce1 F1 144.16(5) 16_556 3 ?
F4 Ce1 F1 77.57(7) 17_656 3 ?
F4 Ce1 F1 77.57(7) 2_655 3 ?
F4 Ce1 F1 144.16(5) . 3 ?
F2 Ce1 F1 61.59(6) . 3 ?
F1 Ce1 F1 123.17(12) . 3 ?
F3 Ce1 Ce1 105.44(5) . 3_665 ?
F3 Ce1 Ce1 105.43(5) 16_556 3_665 ?
F4 Ce1 Ce1 33.55(4) 16_556 3_665 ?
F4 Ce1 Ce1 75.51(5) 17_656 3_665 ?
F4 Ce1 Ce1 75.51(5) 2_655 3_665 ?
F4 Ce1 Ce1 33.55(4) . 3_665 ?
F2 Ce1 Ce1 150.0 . 3_665 ?
F1 Ce1 Ce1 88.41(6) . 3_665 ?
F1 Ce1 Ce1 148.41(6) 3 3_665 ?
F3 Ce1 Ce1 105.44(5) . 2_655 ?
F3 Ce1 Ce1 105.44(5) 16_556 2_655 ?
F4 Ce1 Ce1 75.51(5) 16_556 2_655 ?
F4 Ce1 Ce1 33.55(4) 17_656 2_655 ?
F4 Ce1 Ce1 33.55(4) 2_655 2_655 ?
F4 Ce1 Ce1 75.51(5) . 2_655 ?
F2 Ce1 Ce1 150.0 . 2_655 ?
F1 Ce1 Ce1 148.41(6) . 2_655 ?
F1 Ce1 Ce1 88.41(6) 3 2_655 ?
Ce1 Ce1 Ce1 60.0 3_665 2_655 ?
F3 Ce1 Ce1 74.56(5) . 3 ?
F3 Ce1 Ce1 74.57(5) 16_556 3 ?
F4 Ce1 Ce1 146.45(4) 16_556 3 ?
F4 Ce1 Ce1 104.49(5) 17_656 3 ?
F4 Ce1 Ce1 104.49(5) 2_655 3 ?
F4 Ce1 Ce1 146.45(4) . 3 ?
F2 Ce1 Ce1 30.0 . 3 ?
F1 Ce1 Ce1 91.59(6) . 3 ?
F1 Ce1 Ce1 31.59(6) 3 3 ?
Ce1 Ce1 Ce1 180.0 3_665 3 ?
Ce1 Ce1 Ce1 120.0 2_655 3 ?
F4 Cs1 F4 49.96(6) 15 14_565 ?
F4 Cs1 F4 49.96(6) 15 13_665 ?
F4 Cs1 F4 49.96(6) 14_565 13_665 ?
F4 Cs1 F4 124.51(3) 15 2_665 ?
F4 Cs1 F4 83.89(5) 14_565 2_665 ?
F4 Cs1 F4 124.51(3) 13_665 2_665 ?
F4 Cs1 F4 83.89(5) 15 3_565 ?
F4 Cs1 F4 124.51(3) 14_565 3_565 ?
F4 Cs1 F4 124.51(3) 13_665 3_565 ?
F4 Cs1 F4 105.63(4) 2_665 3_565 ?
F4 Cs1 F4 124.51(3) 15 . ?
F4 Cs1 F4 124.51(3) 14_565 . ?
F4 Cs1 F4 83.89(5) 13_665 . ?
F4 Cs1 F4 105.63(4) 2_665 . ?
F4 Cs1 F4 105.63(4) 3_565 . ?
F4 Cs1 F1 119.91(4) 15 3_565 ?
F4 Cs1 F1 119.91(4) 14_565 3_565 ?
F4 Cs1 F1 168.17(5) 13_665 3_565 ?
F4 Cs1 F1 53.30(2) 2_665 3_565 ?
F4 Cs1 F1 53.30(2) 3_565 3_565 ?
F4 Cs1 F1 107.94(5) . 3_565 ?
F4 Cs1 F1 119.91(4) 15 . ?
F4 Cs1 F1 168.17(5) 14_565 . ?
F4 Cs1 F1 119.91(4) 13_665 . ?
F4 Cs1 F1 107.94(5) 2_665 . ?
F4 Cs1 F1 53.30(2) 3_565 . ?
F4 Cs1 F1 53.30(2) . . ?
F1 Cs1 F1 69.28(6) 3_565 . ?
F4 Cs1 F1 168.17(5) 15 2_665 ?
F4 Cs1 F1 119.91(4) 14_565 2_665 ?
F4 Cs1 F1 119.91(4) 13_665 2_665 ?
F4 Cs1 F1 53.30(2) 2_665 2_665 ?
F4 Cs1 F1 107.94(5) 3_565 2_665 ?
F4 Cs1 F1 53.29(2) . 2_665 ?
F1 Cs1 F1 69.28(6) 3_565 2_665 ?
F1 Cs1 F1 69.28(6) . 2_665 ?
F4 Cs1 F3 46.79(3) 15 5_564 ?
F4 Cs1 F3 46.79(3) 14_565 5_564 ?
F4 Cs1 F3 85.73(5) 13_665 5_564 ?
F4 Cs1 F3 80.35(3) 2_665 5_564 ?
F4 Cs1 F3 80.35(3) 3_565 5_564 ?
F4 Cs1 F3 169.63(5) . 5_564 ?
F1 Cs1 F3 82.43(5) 3_565 5_564 ?
F1 Cs1 F3 133.61(2) . 5_564 ?
F1 Cs1 F3 133.61(2) 2_665 5_564 ?
F4 Cs1 F3 46.79(3) 15 6_554 ?
F4 Cs1 F3 85.73(5) 14_565 6_554 ?
F4 Cs1 F3 46.79(3) 13_665 6_554 ?
F4 Cs1 F3 169.63(5) 2_665 6_554 ?
F4 Cs1 F3 80.35(3) 3_565 6_554 ?
F4 Cs1 F3 80.35(3) . 6_554 ?
F1 Cs1 F3 133.61(2) 3_565 6_554 ?
F1 Cs1 F3 82.43(5) . 6_554 ?
F1 Cs1 F3 133.61(2) 2_665 6_554 ?
F3 Cs1 F3 92.53(4) 5_564 6_554 ?
F4 Cs1 F3 85.73(5) 15 4_664 ?
F4 Cs1 F3 46.79(3) 14_565 4_664 ?
F4 Cs1 F3 46.79(3) 13_665 4_664 ?
F4 Cs1 F3 80.35(3) 2_665 4_664 ?
F4 Cs1 F3 169.63(5) 3_565 4_664 ?
F4 Cs1 F3 80.35(3) . 4_664 ?
F1 Cs1 F3 133.61(2) 3_565 4_664 ?
F1 Cs1 F3 133.61(2) . 4_664 ?
F1 Cs1 F3 82.43(5) 2_665 4_664 ?
F3 Cs1 F3 92.53(5) 5_564 4_664 ?
F3 Cs1 F3 92.53(4) 6_554 4_664 ?
Ce1 F1 Ce1 116.83(12) . 2 ?
Ce1 F1 Cs1 110.11(2) . 16_556 ?
Ce1 F1 Cs1 110.11(2) 2 16_556 ?
Ce1 F1 Cs1 110.11(2) . . ?
Ce1 F1 Cs1 110.11(2) 2 . ?
Cs1 F1 Cs1 97.96(8) 16_556 . ?
Ce1 F2 Ce1 120.0 . 3 ?
Ce1 F2 Ce1 120.0 . 2 ?
Ce1 F2 Ce1 120.0 3 2 ?
Co1 F3 Ce1 142.90(10) . . ?
Co1 F3 Cs1 111.55(7) . 4_665 ?
Ce1 F3 Cs1 105.56(7) . 4_665 ?
Ce1 F4 Ce1 112.91(7) 3_665 . ?
Ce1 F4 Cs1 111.01(5) 3_665 13_665 ?
Ce1 F4 Cs1 111.01(5) . 13_665 ?
Ce1 F4 Cs1 112.33(5) 3_665 . ?
Ce1 F4 Cs1 112.33(5) . . ?
Cs1 F4 Cs1 96.10(5) 13_665 . ?
F3 Co1 F3 180.00(9) 15_556 3 ?
F3 Co1 F3 90.38(8) 15_556 13_556 ?
F3 Co1 F3 89.62(8) 3 13_556 ?
F3 Co1 F3 89.62(8) 15_556 . ?
F3 Co1 F3 90.38(8) 3 . ?
F3 Co1 F3 180.0 13_556 . ?
F3 Co1 F3 90.38(8) 15_556 14_556 ?
F3 Co1 F3 89.62(8) 3 14_556 ?
F3 Co1 F3 90.38(8) 13_556 14_556 ?
F3 Co1 F3 89.62(8) . 14_556 ?
F3 Co1 F3 89.62(8) 15_556 2 ?
F3 Co1 F3 90.38(8) 3 2 ?
F3 Co1 F3 89.62(8) 13_556 2 ?
F3 Co1 F3 90.38(8) . 2 ?
F3 Co1 F3 180.00(9) 14_556 2 ?

_refine_diff_density_max         0.643
_refine_diff_density_min         -0.849
_refine_diff_density_rms         0.091

####################################################################### 
# 
# 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_Na3AlCe6F30
_database_code_depnum_ccdc_archive 'CCDC 1982890'
loop_
_audit_author_name
_audit_author_address
'Vladislav Klepov'
;University of South Carolina
United States of America
;
_audit_update_record             
;
2020-02-09 deposited with the CCDC.	2020-04-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Al Ce6 F30 Na3'
_chemical_formula_weight         1506.67

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           165
_space_group_name_H-M_alt        'P -3 c 1'
_space_group_name_Hall           '-P 3 2"c'

_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'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'

_cell_length_a                   9.6715(2)
_cell_length_b                   9.6715(2)
_cell_length_c                   12.7479(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1032.66(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    303(2)
_cell_measurement_reflns_used    9851
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      36.32

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.846
_exptl_crystal_F_000             1328
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    13.310
_shelx_estimated_absorpt_T_min   0.456
_shelx_estimated_absorpt_T_max   0.502
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1948
_exptl_absorpt_correction_T_max  0.2740
_exptl_absorpt_process_details   
;
 Reference: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      303(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20879
_diffrn_reflns_av_unetI/netI     0.0109
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         4.017
_diffrn_reflns_theta_max         32.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             1249
_reflns_number_gt                1243
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0139P)²+1.5102P] 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-2018/1 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00320(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1249
_refine_ls_number_parameters     63
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0098
_refine_ls_R_factor_gt           0.0097
_refine_ls_wR_factor_ref         0.0281
_refine_ls_wR_factor_gt          0.0280
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.001
_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
Ce1 Ce 0.39919(2) 0.32205(2) 0.39719(2) 0.00595(4) Uani 1 1 d . . . . .
Al1 Al 0.000000 0.000000 0.250000 0.00636(19) Uani 1 6 d S T P . .
Na1 Na 0.333333 0.666667 0.33742(10) 0.0132(2) Uani 1 3 d S T P . .
Na2 Na 0.000000 0.000000 0.500000 0.0212(4) Uani 1 6 d S T P . .
F1 F 0.30195(14) 0.43241(13) 0.28654(8) 0.01297(19) Uani 1 1 d . . . . .
F2 F 0.19356(13) 0.30666(13) 0.48505(8) 0.01209(19) Uani 1 1 d . . . . .
F3 F 0.53145(13) 0.41100(13) 0.55009(8) 0.01287(19) Uani 1 1 d . . . . .
F4 F 0.17374(12) 0.09575(13) 0.33386(8) 0.01194(19) Uani 1 1 d . . . . .
F5 F 0.51179(14) 0.16933(13) 0.35939(9) 0.0144(2) 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
Ce1 F2 2.2216(10) . ?
Ce1 F1 2.2398(11) . ?
Ce1 F5 2.2456(11) 3_665 ?
Ce1 F3 2.2528(11) . ?
Ce1 F5 2.2822(11) . ?
Ce1 F2 2.3087(10) 8_556 ?
Ce1 F4 2.3290(10) . ?
Ce1 F1 2.3852(11) 4 ?
Ce1 F3 2.4156(11) 7_666 ?
Ce1 Na1 3.7706(3) . ?
Ce1 Na2 3.78148(11) . ?
Ce1 Na1 3.9199(10) 4 ?
Al1 F4 1.8077(10) 6 ?
Al1 F4 1.8077(10) 5 ?
Al1 F4 1.8077(10) 2 ?
Al1 F4 1.8077(10) 4 ?
Al1 F4 1.8077(10) 3 ?
Al1 F4 1.8077(10) . ?
Al1 Na2 3.18697(8) . ?
Al1 Na2 3.18697(8) 4 ?
Na1 F1 2.2266(11) 3_565 ?
Na1 F1 2.2267(11) 2_665 ?
Na1 F1 2.2267(11) . ?
Na1 F3 2.3051(14) 8_566 ?
Na1 F3 2.3051(14) 9_556 ?
Na1 F3 2.3051(13) 7_666 ?
Na1 F5 2.9458(16) 6_665 ?
Na1 F5 2.9458(16) 4 ?
Na1 F5 2.9458(16) 5_565 ?
Na2 F4 2.5711(11) 9_556 ?
Na2 F4 2.5711(11) 3 ?
Na2 F4 2.5711(11) 8_556 ?
Na2 F4 2.5711(11) 2 ?
Na2 F4 2.5711(11) 7_556 ?
Na2 F4 2.5711(11) . ?
Na2 F2 2.6048(11) 9_556 ?
Na2 F2 2.6048(11) 3 ?
Na2 F2 2.6048(11) . ?
Na2 F2 2.6048(11) 7_556 ?
Na2 F2 2.6048(11) 8_556 ?
Na2 F2 2.6048(11) 2 ?

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
F2 Ce1 F1 76.96(4) . . ?
F2 Ce1 F5 142.62(4) . 3_665 ?
F1 Ce1 F5 96.08(4) . 3_665 ?
F2 Ce1 F3 84.71(4) . . ?
F1 Ce1 F3 131.03(4) . . ?
F5 Ce1 F3 72.32(4) 3_665 . ?
F2 Ce1 F5 139.81(4) . . ?
F1 Ce1 F5 128.71(4) . . ?
F5 Ce1 F5 72.39(6) 3_665 . ?
F3 Ce1 F5 93.80(4) . . ?
F2 Ce1 F2 70.81(4) . 8_556 ?
F1 Ce1 F2 139.05(4) . 8_556 ?
F5 Ce1 F2 124.86(4) 3_665 8_556 ?
F3 Ce1 F2 70.68(4) . 8_556 ?
F5 Ce1 F2 70.87(4) . 8_556 ?
F2 Ce1 F4 74.08(4) . . ?
F1 Ce1 F4 79.09(4) . . ?
F5 Ce1 F4 141.45(4) 3_665 . ?
F3 Ce1 F4 138.14(4) . . ?
F5 Ce1 F4 81.03(4) . . ?
F2 Ce1 F4 68.39(4) 8_556 . ?
F2 Ce1 F1 129.95(4) . 4 ?
F1 Ce1 F1 61.72(5) . 4 ?
F5 Ce1 F1 72.58(4) 3_665 4 ?
F3 Ce1 F1 143.79(4) . 4 ?
F5 Ce1 F1 67.21(4) . 4 ?
F2 Ce1 F1 125.19(4) 8_556 4 ?
F4 Ce1 F1 71.58(4) . 4 ?
F2 Ce1 F3 72.08(4) . 7_666 ?
F1 Ce1 F3 67.93(4) . 7_666 ?
F5 Ce1 F3 71.33(4) 3_665 7_666 ?
F3 Ce1 F3 63.25(4) . 7_666 ?
F5 Ce1 F3 141.54(4) . 7_666 ?
F2 Ce1 F3 122.25(4) 8_556 7_666 ?
F4 Ce1 F3 136.89(4) . 7_666 ?
F1 Ce1 F3 112.56(4) 4 7_666 ?
F2 Ce1 Na1 67.66(3) . . ?
F1 Ce1 Na1 32.31(3) . . ?
F5 Ce1 Na1 86.75(3) 3_665 . ?
F3 Ce1 Na1 98.74(3) . . ?
F5 Ce1 Na1 151.11(3) . . ?
F2 Ce1 Na1 137.93(3) 8_556 . ?
F4 Ce1 Na1 105.55(3) . . ?
F1 Ce1 Na1 87.87(3) 4 . ?
F3 Ce1 Na1 35.99(3) 7_666 . ?
F2 Ce1 Na2 42.18(3) . . ?
F1 Ce1 Na2 96.42(3) . . ?
F5 Ce1 Na2 167.50(3) 3_665 . ?
F3 Ce1 Na2 99.53(3) . . ?
F5 Ce1 Na2 99.27(3) . . ?
F2 Ce1 Na2 42.64(3) 8_556 . ?
F4 Ce1 Na2 41.89(3) . . ?
F1 Ce1 Na2 113.38(3) 4 . ?
F3 Ce1 Na2 114.05(3) 7_666 . ?
Na1 Ce1 Na2 104.122(7) . . ?
F2 Ce1 Na1 160.51(3) . 4 ?
F1 Ce1 Na1 86.26(3) . 4 ?
F5 Ce1 Na1 48.21(3) 3_665 4 ?
F3 Ce1 Na1 114.12(3) . 4 ?
F5 Ce1 Na1 48.33(3) . 4 ?
F2 Ce1 Na1 118.82(3) 8_556 4 ?
F4 Ce1 Na1 93.23(3) . 4 ?
F1 Ce1 Na1 30.59(3) 4 4 ?
F3 Ce1 Na1 110.84(3) 7_666 4 ?
Na1 Ce1 Na1 102.827(9) . 4 ?
Na2 Ce1 Na1 132.464(5) . 4 ?
F4 Al1 F4 88.59(5) 6 5 ?
F4 Al1 F4 87.74(7) 6 2 ?
F4 Al1 F4 174.55(7) 5 2 ?
F4 Al1 F4 88.59(5) 6 4 ?
F4 Al1 F4 88.59(5) 5 4 ?
F4 Al1 F4 95.34(7) 2 4 ?
F4 Al1 F4 95.34(7) 6 3 ?
F4 Al1 F4 87.74(7) 5 3 ?
F4 Al1 F4 88.59(5) 2 3 ?
F4 Al1 F4 174.55(7) 4 3 ?
F4 Al1 F4 174.55(7) 6 . ?
F4 Al1 F4 95.34(7) 5 . ?
F4 Al1 F4 88.59(5) 2 . ?
F4 Al1 F4 87.74(7) 4 . ?
F4 Al1 F4 88.59(5) 3 . ?
F4 Al1 Na2 126.26(3) 6 . ?
F4 Al1 Na2 126.26(3) 5 . ?
F4 Al1 Na2 53.74(3) 2 . ?
F4 Al1 Na2 126.26(3) 4 . ?
F4 Al1 Na2 53.74(3) 3 . ?
F4 Al1 Na2 53.74(3) . . ?
F4 Al1 Na2 53.74(3) 6 4 ?
F4 Al1 Na2 53.74(3) 5 4 ?
F4 Al1 Na2 126.26(3) 2 4 ?
F4 Al1 Na2 53.74(3) 4 4 ?
F4 Al1 Na2 126.26(3) 3 4 ?
F4 Al1 Na2 126.26(3) . 4 ?
Na2 Al1 Na2 180.0 . 4 ?
F1 Na1 F1 111.89(4) 3_565 2_665 ?
F1 Na1 F1 111.89(4) 3_565 . ?
F1 Na1 F1 111.88(4) 2_665 . ?
F1 Na1 F3 88.58(4) 3_565 8_566 ?
F1 Na1 F3 70.16(4) 2_665 8_566 ?
F1 Na1 F3 155.20(6) . 8_566 ?
F1 Na1 F3 70.16(4) 3_565 9_556 ?
F1 Na1 F3 155.20(6) 2_665 9_556 ?
F1 Na1 F3 88.58(4) . 9_556 ?
F3 Na1 F3 85.38(6) 8_566 9_556 ?
F1 Na1 F3 155.20(6) 3_565 7_666 ?
F1 Na1 F3 88.58(4) 2_665 7_666 ?
F1 Na1 F3 70.16(4) . 7_666 ?
F3 Na1 F3 85.38(6) 8_566 7_666 ?
F3 Na1 F3 85.38(6) 9_556 7_666 ?
F1 Na1 F5 104.59(6) 3_565 6_665 ?
F1 Na1 F5 57.98(4) 2_665 6_665 ?
F1 Na1 F5 62.23(4) . 6_665 ?
F3 Na1 F5 127.82(4) 8_566 6_665 ?
F3 Na1 F5 146.74(4) 9_556 6_665 ?
F3 Na1 F5 98.06(4) 7_666 6_665 ?
F1 Na1 F5 62.23(4) 3_565 4 ?
F1 Na1 F5 104.59(6) 2_665 4 ?
F1 Na1 F5 57.98(4) . 4 ?
F3 Na1 F5 146.74(4) 8_566 4 ?
F3 Na1 F5 98.06(4) 9_556 4 ?
F3 Na1 F5 127.82(4) 7_666 4 ?
F5 Na1 F5 53.99(4) 6_665 4 ?
F1 Na1 F5 57.98(4) 3_565 5_565 ?
F1 Na1 F5 62.23(4) 2_665 5_565 ?
F1 Na1 F5 104.59(6) . 5_565 ?
F3 Na1 F5 98.06(4) 8_566 5_565 ?
F3 Na1 F5 127.81(4) 9_556 5_565 ?
F3 Na1 F5 146.74(4) 7_666 5_565 ?
F5 Na1 F5 53.99(4) 6_665 5_565 ?
F5 Na1 F5 53.99(4) 4 5_565 ?
F1 Na1 Ce1 32.52(3) 3_565 3_565 ?
F1 Na1 Ce1 136.82(3) 2_665 3_565 ?
F1 Na1 Ce1 106.89(3) . 3_565 ?
F3 Na1 Ce1 82.56(3) 8_566 3_565 ?
F3 Na1 Ce1 38.01(3) 9_556 3_565 ?
F3 Na1 Ce1 122.70(5) 7_666 3_565 ?
F5 Na1 Ce1 132.47(4) 6_665 3_565 ?
F5 Na1 Ce1 80.35(2) 4 3_565 ?
F5 Na1 Ce1 90.49(2) 5_565 3_565 ?
F1 Na1 Ce1 106.90(3) 3_565 2_665 ?
F1 Na1 Ce1 32.52(3) 2_665 2_665 ?
F1 Na1 Ce1 136.81(3) . 2_665 ?
F3 Na1 Ce1 38.01(3) 8_566 2_665 ?
F3 Na1 Ce1 122.70(5) 9_556 2_665 ?
F3 Na1 Ce1 82.56(3) 7_666 2_665 ?
F5 Na1 Ce1 90.49(2) 6_665 2_665 ?
F5 Na1 Ce1 132.47(4) 4 2_665 ?
F5 Na1 Ce1 80.35(2) 5_565 2_665 ?
Ce1 Na1 Ce1 116.025(13) 3_565 2_665 ?
F1 Na1 Ce1 136.81(3) 3_565 . ?
F1 Na1 Ce1 106.89(3) 2_665 . ?
F1 Na1 Ce1 32.52(3) . . ?
F3 Na1 Ce1 122.70(5) 8_566 . ?
F3 Na1 Ce1 82.56(3) 9_556 . ?
F3 Na1 Ce1 38.01(3) 7_666 . ?
F5 Na1 Ce1 80.36(2) 6_665 . ?
F5 Na1 Ce1 90.50(2) 4 . ?
F5 Na1 Ce1 132.47(4) 5_565 . ?
Ce1 Na1 Ce1 116.024(13) 3_565 . ?
Ce1 Na1 Ce1 116.023(13) 2_665 . ?
F4 Na2 F4 180.0 9_556 3 ?
F4 Na2 F4 58.81(4) 9_556 8_556 ?
F4 Na2 F4 121.19(4) 3 8_556 ?
F4 Na2 F4 121.19(4) 9_556 2 ?
F4 Na2 F4 58.81(4) 3 2 ?
F4 Na2 F4 180.00(3) 8_556 2 ?
F4 Na2 F4 58.81(4) 9_556 7_556 ?
F4 Na2 F4 121.19(4) 3 7_556 ?
F4 Na2 F4 58.81(4) 8_556 7_556 ?
F4 Na2 F4 121.19(4) 2 7_556 ?
F4 Na2 F4 121.19(4) 9_556 . ?
F4 Na2 F4 58.81(4) 3 . ?
F4 Na2 F4 121.19(4) 8_556 . ?
F4 Na2 F4 58.81(4) 2 . ?
F4 Na2 F4 180.0 7_556 . ?
F4 Na2 F2 63.99(3) 9_556 9_556 ?
F4 Na2 F2 116.01(3) 3 9_556 ?
F4 Na2 F2 119.53(3) 8_556 9_556 ?
F4 Na2 F2 60.47(3) 2 9_556 ?
F4 Na2 F2 76.40(3) 7_556 9_556 ?
F4 Na2 F2 103.60(3) . 9_556 ?
F4 Na2 F2 116.01(3) 9_556 3 ?
F4 Na2 F2 63.99(3) 3 3 ?
F4 Na2 F2 60.47(3) 8_556 3 ?
F4 Na2 F2 119.53(3) 2 3 ?
F4 Na2 F2 103.60(3) 7_556 3 ?
F4 Na2 F2 76.40(3) . 3 ?
F2 Na2 F2 180.0 9_556 3 ?
F4 Na2 F2 60.47(3) 9_556 . ?
F4 Na2 F2 119.53(3) 3 . ?
F4 Na2 F2 103.60(3) 8_556 . ?
F4 Na2 F2 76.40(3) 2 . ?
F4 Na2 F2 116.01(3) 7_556 . ?
F4 Na2 F2 63.99(3) . . ?
F2 Na2 F2 60.530(6) 9_556 . ?
F2 Na2 F2 119.470(6) 3 . ?
F4 Na2 F2 119.53(3) 9_556 7_556 ?
F4 Na2 F2 60.47(3) 3 7_556 ?
F4 Na2 F2 76.40(3) 8_556 7_556 ?
F4 Na2 F2 103.60(3) 2 7_556 ?
F4 Na2 F2 63.99(3) 7_556 7_556 ?
F4 Na2 F2 116.01(3) . 7_556 ?
F2 Na2 F2 119.471(6) 9_556 7_556 ?
F2 Na2 F2 60.529(6) 3 7_556 ?
F2 Na2 F2 180.0 . 7_556 ?
F4 Na2 F2 76.40(3) 9_556 8_556 ?
F4 Na2 F2 103.60(3) 3 8_556 ?
F4 Na2 F2 63.99(3) 8_556 8_556 ?
F4 Na2 F2 116.01(3) 2 8_556 ?
F4 Na2 F2 119.53(3) 7_556 8_556 ?
F4 Na2 F2 60.47(3) . 8_556 ?
F2 Na2 F2 119.471(6) 9_556 8_556 ?
F2 Na2 F2 60.529(6) 3 8_556 ?
F2 Na2 F2 60.531(6) . 8_556 ?
F2 Na2 F2 119.468(6) 7_556 8_556 ?
F4 Na2 F2 103.60(3) 9_556 2 ?
F4 Na2 F2 76.40(3) 3 2 ?
F4 Na2 F2 116.01(3) 8_556 2 ?
F4 Na2 F2 63.99(3) 2 2 ?
F4 Na2 F2 60.47(3) 7_556 2 ?
F4 Na2 F2 119.53(3) . 2 ?
F2 Na2 F2 60.529(6) 9_556 2 ?
F2 Na2 F2 119.471(6) 3 2 ?
F2 Na2 F2 119.469(6) . 2 ?
F2 Na2 F2 60.532(6) 7_556 2 ?
F2 Na2 F2 180.0 8_556 2 ?
Na1 F1 Ce1 115.17(5) . . ?
Na1 F1 Ce1 116.37(6) . 4 ?
Ce1 F1 Ce1 118.18(5) . 4 ?
Ce1 F2 Ce1 153.59(5) . 9_556 ?
Ce1 F2 Na2 102.87(4) . . ?
Ce1 F2 Na2 100.47(4) 9_556 . ?
Ce1 F3 Na1 136.07(5) . 7_666 ?
Ce1 F3 Ce1 116.75(4) . 7_666 ?
Na1 F3 Ce1 106.00(4) 7_666 7_666 ?
Al1 F4 Ce1 151.65(6) . . ?
Al1 F4 Na2 91.72(4) . . ?
Ce1 F4 Na2 100.90(4) . . ?
Ce1 F5 Ce1 151.58(6) 2_655 . ?
Ce1 F5 Na1 97.15(4) 2_655 4 ?
Ce1 F5 Na1 96.32(4) . 4 ?

_refine_diff_density_max         0.519
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.104

####################################################################### 
# 
# 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_Na3CrCe6F30
_database_code_depnum_ccdc_archive 'CCDC 1982893'
loop_
_audit_author_name
_audit_author_address
'Vladislav Klepov'
;University of South Carolina
United States of America
;
_audit_update_record             
;
2020-02-09 deposited with the CCDC.	2020-04-12 downloaded from the CCDC.
;
_audit_creation_date             2019-12-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(Ce12 Cr2 F60 Na6)'
_chemical_formula_sum            'Ce6 Cr F30 Na3'
_chemical_formula_weight         1531.69
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 '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      trigonal
_space_group_IT_number           165
_space_group_name_H-M_alt        'P -3 c 1'
_space_group_name_Hall           '-P 3 2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'

_cell_length_a                   9.7142(3)
_cell_length_b                   9.7142(3)
_cell_length_c                   12.7980(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1045.89(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9906
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      36.33
_cell_measurement_theta_min      2.42
_shelx_estimated_absorpt_T_max   0.496
_shelx_estimated_absorpt_T_min   0.343
_exptl_absorpt_coefficient_mu    13.591
_exptl_absorpt_correction_T_max  0.2740
_exptl_absorpt_correction_T_min  0.1940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1229 before and 0.0691 after correction.
The Ratio of minimum to maximum transmission is 0.7080.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    4.864
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1350
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_unetI/netI     0.0139
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20004
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.990
_diffrn_reflns_theta_min         2.421
_diffrn_ambient_temperature      300.02
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                959
_reflns_number_total             1029
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.660
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.129
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.187
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     62
_refine_ls_number_reflns         1029
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0168
_refine_ls_R_factor_gt           0.0141
_refine_ls_restrained_S_all      1.187
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0093P)²+1.4853P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0291
_refine_ls_wR_factor_ref         0.0299
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_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
Ce1 Ce 0.40079(2) 0.32396(2) 0.39789(2) 0.00889(5) Uani 1 1 d . . . . .
Cr1 Cr 0.000000 0.000000 0.250000 0.00820(18) Uani 1 6 d S T P . .
Na1 Na 0.333333 0.666667 0.33667(15) 0.0168(4) Uani 1 3 d S T P . .
Na2 Na 0.000000 0.000000 0.500000 0.0273(7) Uani 1 6 d S T P . .
F1 F 0.3035(2) 0.4330(2) 0.28601(13) 0.0182(3) Uani 1 1 d . . . . .
F2 F 0.19506(19) 0.30883(19) 0.48318(12) 0.0151(3) Uani 1 1 d . . . . .
F3 F 0.53087(19) 0.41116(19) 0.55069(12) 0.0157(3) Uani 1 1 d . . . . .
F4 F 0.18086(18) 0.09695(19) 0.33768(12) 0.0153(3) Uani 1 1 d . . . . .
F5 F 0.5121(2) 0.17078(19) 0.36057(13) 0.0175(3) 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
Ce1 Na1 3.7826(4) . ?
Ce1 Na1 3.9313(15) 4 ?
Ce1 Na2 3.81013(17) . ?
Ce1 F1 2.2507(17) . ?
Ce1 F1 2.3956(17) 4 ?
Ce1 F2 2.3366(15) 8_556 ?
Ce1 F2 2.2166(15) . ?
Ce1 F3 2.2513(16) . ?
Ce1 F3 2.4056(16) 7_666 ?
Ce1 F4 2.3043(15) . ?
Ce1 F5 2.2473(16) 3_665 ?
Ce1 F5 2.2849(16) . ?
Cr1 Na2 3.19950(13) . ?
Cr1 Na2 3.19950(13) 4 ?
Cr1 F4 1.8916(15) 6 ?
Cr1 F4 1.8916(15) 5 ?
Cr1 F4 1.8916(15) 3 ?
Cr1 F4 1.8916(15) . ?
Cr1 F4 1.8916(15) 4 ?
Cr1 F4 1.8916(15) 2 ?
Na1 F1 2.2359(17) . ?
Na1 F1 2.2359(17) 3_565 ?
Na1 F1 2.2359(17) 2_665 ?
Na1 F3 2.321(2) 8_566 ?
Na1 F3 2.321(2) 9_556 ?
Na1 F3 2.321(2) 7_666 ?
Na1 F5 2.958(2) 5_565 ?
Na1 F5 2.958(2) 4 ?
Na1 F5 2.958(2) 6_665 ?
Na2 F2 2.6367(16) 9_556 ?
Na2 F2 2.6367(16) 3 ?
Na2 F2 2.6367(16) 7_556 ?
Na2 F2 2.6367(16) 2 ?
Na2 F2 2.6367(16) . ?
Na2 F2 2.6367(16) 8_556 ?
Na2 F4 2.5758(16) 8_556 ?
Na2 F4 2.5758(16) 9_556 ?
Na2 F4 2.5758(16) . ?
Na2 F4 2.5758(16) 7_556 ?
Na2 F4 2.5758(16) 2 ?
Na2 F4 2.5758(16) 3 ?

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
Na1 Ce1 Na1 102.849(14) . 4 ?
Na1 Ce1 Na2 104.054(10) . . ?
Na2 Ce1 Na1 132.006(8) . 4 ?
F1 Ce1 Na1 87.52(5) 4 . ?
F1 Ce1 Na1 32.41(5) . . ?
F1 Ce1 Na1 85.92(5) . 4 ?
F1 Ce1 Na1 30.71(4) 4 4 ?
F1 Ce1 Na2 96.36(4) . . ?
F1 Ce1 Na2 112.98(4) 4 . ?
F1 Ce1 F1 61.11(7) . 4 ?
F1 Ce1 F2 139.34(6) . 8_556 ?
F1 Ce1 F3 131.63(6) . . ?
F1 Ce1 F3 112.32(6) 4 7_666 ?
F1 Ce1 F3 68.09(6) . 7_666 ?
F1 Ce1 F4 80.28(6) . . ?
F1 Ce1 F5 128.33(6) . . ?
F2 Ce1 Na1 138.18(5) 8_556 . ?
F2 Ce1 Na1 159.66(5) . 4 ?
F2 Ce1 Na1 67.24(4) . . ?
F2 Ce1 Na1 118.51(4) 8_556 4 ?
F2 Ce1 Na2 42.38(4) . . ?
F2 Ce1 Na2 42.99(4) 8_556 . ?
F2 Ce1 F1 128.98(6) . 4 ?
F2 Ce1 F1 125.19(6) 8_556 4 ?
F2 Ce1 F1 76.57(6) . . ?
F2 Ce1 F2 71.53(6) . 8_556 ?
F2 Ce1 F3 85.13(6) . . ?
F2 Ce1 F3 122.48(5) 8_556 7_666 ?
F2 Ce1 F3 72.16(6) . 7_666 ?
F2 Ce1 F4 74.18(6) . . ?
F2 Ce1 F5 139.85(6) . . ?
F2 Ce1 F5 143.15(6) . 3_665 ?
F3 Ce1 Na1 114.58(5) . 4 ?
F3 Ce1 Na1 36.08(4) 7_666 . ?
F3 Ce1 Na1 110.94(4) 7_666 4 ?
F3 Ce1 Na1 99.23(5) . . ?
F3 Ce1 Na2 114.28(4) 7_666 . ?
F3 Ce1 Na2 99.34(4) . . ?
F3 Ce1 F1 144.35(6) . 4 ?
F3 Ce1 F2 70.15(6) . 8_556 ?
F3 Ce1 F3 63.71(7) . 7_666 ?
F3 Ce1 F4 136.72(6) . . ?
F3 Ce1 F5 93.86(6) . . ?
F4 Ce1 Na1 106.70(4) . . ?
F4 Ce1 Na1 92.91(4) . 4 ?
F4 Ce1 Na2 41.30(4) . . ?
F4 Ce1 F1 71.89(6) . 4 ?
F4 Ce1 F2 67.37(6) . 8_556 ?
F4 Ce1 F3 138.00(6) . 7_666 ?
F5 Ce1 Na1 87.40(4) 3_665 . ?
F5 Ce1 Na1 48.40(4) . 4 ?
F5 Ce1 Na1 48.29(4) 3_665 4 ?
F5 Ce1 Na1 151.23(5) . . ?
F5 Ce1 Na2 98.90(4) . . ?
F5 Ce1 Na2 167.12(4) 3_665 . ?
F5 Ce1 F1 72.81(6) 3_665 4 ?
F5 Ce1 F1 67.46(6) . 4 ?
F5 Ce1 F1 96.48(6) 3_665 . ?
F5 Ce1 F2 70.47(6) . 8_556 ?
F5 Ce1 F2 124.15(6) 3_665 8_556 ?
F5 Ce1 F3 141.86(6) . 7_666 ?
F5 Ce1 F3 71.73(6) 3_665 7_666 ?
F5 Ce1 F3 72.59(6) 3_665 . ?
F5 Ce1 F4 141.14(6) 3_665 . ?
F5 Ce1 F4 79.69(6) . . ?
F5 Ce1 F5 72.20(8) 3_665 . ?
Na2 Cr1 Na2 180.0 4 . ?
F4 Cr1 Na2 53.62(5) 6 4 ?
F4 Cr1 Na2 53.62(5) 2 . ?
F4 Cr1 Na2 53.62(5) 3 . ?
F4 Cr1 Na2 126.38(5) . 4 ?
F4 Cr1 Na2 126.38(5) 6 . ?
F4 Cr1 Na2 126.38(5) 3 4 ?
F4 Cr1 Na2 53.62(5) 5 4 ?
F4 Cr1 Na2 53.62(5) . . ?
F4 Cr1 Na2 126.38(5) 2 4 ?
F4 Cr1 Na2 126.38(5) 5 . ?
F4 Cr1 Na2 126.38(5) 4 . ?
F4 Cr1 Na2 53.62(5) 4 4 ?
F4 Cr1 F4 88.40(7) 2 . ?
F4 Cr1 F4 88.99(10) 5 3 ?
F4 Cr1 F4 176.16(10) 4 3 ?
F4 Cr1 F4 94.33(10) 6 3 ?
F4 Cr1 F4 88.99(10) 4 . ?
F4 Cr1 F4 88.41(7) 5 6 ?
F4 Cr1 F4 88.41(7) 5 4 ?
F4 Cr1 F4 94.33(10) 2 4 ?
F4 Cr1 F4 176.16(10) 5 2 ?
F4 Cr1 F4 88.99(10) 2 6 ?
F4 Cr1 F4 176.16(10) 6 . ?
F4 Cr1 F4 94.33(10) 5 . ?
F4 Cr1 F4 88.41(7) 2 3 ?
F4 Cr1 F4 88.41(7) 4 6 ?
F4 Cr1 F4 88.41(7) 3 . ?
Ce1 Na1 Ce1 115.83(2) 2_665 . ?
Ce1 Na1 Ce1 115.83(2) 3_565 . ?
Ce1 Na1 Ce1 115.83(2) 3_565 2_665 ?
F1 Na1 Ce1 107.08(4) . 3_565 ?
F1 Na1 Ce1 136.76(5) . 2_665 ?
F1 Na1 Ce1 32.65(5) 3_565 3_565 ?
F1 Na1 Ce1 107.08(5) 3_565 2_665 ?
F1 Na1 Ce1 107.08(4) 2_665 . ?
F1 Na1 Ce1 136.76(5) 2_665 3_565 ?
F1 Na1 Ce1 136.76(5) 3_565 . ?
F1 Na1 Ce1 32.65(5) . . ?
F1 Na1 Ce1 32.65(5) 2_665 2_665 ?
F1 Na1 F1 111.96(6) 3_565 2_665 ?
F1 Na1 F1 111.96(6) 3_565 . ?
F1 Na1 F1 111.95(6) 2_665 . ?
F1 Na1 F3 155.05(10) 3_565 7_666 ?
F1 Na1 F3 155.05(10) 2_665 9_556 ?
F1 Na1 F3 69.86(6) . 7_666 ?
F1 Na1 F3 69.86(6) 2_665 8_566 ?
F1 Na1 F3 88.74(6) 2_665 7_666 ?
F1 Na1 F3 88.74(6) 3_565 8_566 ?
F1 Na1 F3 88.74(6) . 9_556 ?
F1 Na1 F3 69.86(6) 3_565 9_556 ?
F1 Na1 F3 155.05(10) . 8_566 ?
F1 Na1 F5 58.13(6) . 4 ?
F1 Na1 F5 58.13(6) 2_665 6_665 ?
F1 Na1 F5 62.33(7) 3_565 4 ?
F1 Na1 F5 104.48(9) . 5_565 ?
F1 Na1 F5 62.33(7) . 6_665 ?
F1 Na1 F5 62.33(7) 2_665 5_565 ?
F1 Na1 F5 104.48(9) 3_565 6_665 ?
F1 Na1 F5 58.13(6) 3_565 5_565 ?
F1 Na1 F5 104.48(9) 2_665 4 ?
F3 Na1 Ce1 82.54(5) 8_566 3_565 ?
F3 Na1 Ce1 122.41(7) 8_566 . ?
F3 Na1 Ce1 37.62(4) 8_566 2_665 ?
F3 Na1 Ce1 82.54(5) 7_666 2_665 ?
F3 Na1 Ce1 37.62(4) 7_666 . ?
F3 Na1 Ce1 82.54(5) 9_556 . ?
F3 Na1 Ce1 122.41(7) 9_556 2_665 ?
F3 Na1 Ce1 37.62(4) 9_556 3_565 ?
F3 Na1 Ce1 122.41(7) 7_666 3_565 ?
F3 Na1 F3 85.49(8) 8_566 7_666 ?
F3 Na1 F3 85.49(8) 9_556 7_666 ?
F3 Na1 F3 85.49(8) 8_566 9_556 ?
F3 Na1 F5 146.77(6) 8_566 4 ?
F3 Na1 F5 98.21(5) 7_666 6_665 ?
F3 Na1 F5 146.77(6) 9_556 6_665 ?
F3 Na1 F5 98.21(5) 8_566 5_565 ?
F3 Na1 F5 127.65(6) 8_566 6_665 ?
F3 Na1 F5 98.21(6) 9_556 4 ?
F3 Na1 F5 127.65(6) 7_666 4 ?
F3 Na1 F5 146.77(6) 7_666 5_565 ?
F3 Na1 F5 127.65(6) 9_556 5_565 ?
F5 Na1 Ce1 132.59(6) 6_665 3_565 ?
F5 Na1 Ce1 80.80(3) 4 3_565 ?
F5 Na1 Ce1 132.59(6) 5_565 . ?
F5 Na1 Ce1 90.77(4) 4 . ?
F5 Na1 Ce1 132.59(6) 4 2_665 ?
F5 Na1 Ce1 90.77(4) 5_565 3_565 ?
F5 Na1 Ce1 90.77(4) 6_665 2_665 ?
F5 Na1 Ce1 80.80(3) 6_665 . ?
F5 Na1 Ce1 80.80(3) 5_565 2_665 ?
F5 Na1 F5 53.67(6) 5_565 4 ?
F5 Na1 F5 53.67(6) 4 6_665 ?
F5 Na1 F5 53.67(6) 5_565 6_665 ?
F2 Na2 F2 60.659(10) 7_556 2 ?
F2 Na2 F2 60.659(10) 2 9_556 ?
F2 Na2 F2 60.659(10) . 8_556 ?
F2 Na2 F2 180.0 8_556 2 ?
F2 Na2 F2 119.341(10) . 3 ?
F2 Na2 F2 119.341(10) 7_556 8_556 ?
F2 Na2 F2 119.341(10) 8_556 9_556 ?
F2 Na2 F2 60.659(10) 7_556 3 ?
F2 Na2 F2 180.00(8) . 7_556 ?
F2 Na2 F2 119.341(10) 2 3 ?
F2 Na2 F2 60.659(10) 8_556 3 ?
F2 Na2 F2 60.659(10) . 9_556 ?
F2 Na2 F2 180.0 9_556 3 ?
F2 Na2 F2 119.341(10) 7_556 9_556 ?
F2 Na2 F2 119.341(10) . 2 ?
F4 Na2 F2 63.09(5) . . ?
F4 Na2 F2 104.92(5) 3 8_556 ?
F4 Na2 F2 59.17(5) . 8_556 ?
F4 Na2 F2 116.91(5) 9_556 3 ?
F4 Na2 F2 59.17(5) 3 7_556 ?
F4 Na2 F2 104.92(5) . 9_556 ?
F4 Na2 F2 116.91(5) 2 8_556 ?
F4 Na2 F2 104.92(5) 8_556 . ?
F4 Na2 F2 120.83(5) 9_556 7_556 ?
F4 Na2 F2 63.09(5) 2 2 ?
F4 Na2 F2 63.09(5) 7_556 7_556 ?
F4 Na2 F2 75.08(5) 2 . ?
F4 Na2 F2 63.09(5) 8_556 8_556 ?
F4 Na2 F2 75.08(5) 7_556 9_556 ?
F4 Na2 F2 75.08(5) 9_556 8_556 ?
F4 Na2 F2 59.17(5) 9_556 . ?
F4 Na2 F2 59.17(5) 2 9_556 ?
F4 Na2 F2 120.83(5) 3 . ?
F4 Na2 F2 104.92(5) 9_556 2 ?
F4 Na2 F2 75.08(5) 3 2 ?
F4 Na2 F2 59.17(5) 7_556 2 ?
F4 Na2 F2 116.91(5) 7_556 . ?
F4 Na2 F2 120.83(5) 8_556 9_556 ?
F4 Na2 F2 63.09(5) 9_556 9_556 ?
F4 Na2 F2 116.91(5) 3 9_556 ?
F4 Na2 F2 116.91(5) . 7_556 ?
F4 Na2 F2 75.08(5) . 3 ?
F4 Na2 F2 59.17(5) 8_556 3 ?
F4 Na2 F2 120.83(5) 2 3 ?
F4 Na2 F2 75.08(5) 8_556 7_556 ?
F4 Na2 F2 63.09(5) 3 3 ?
F4 Na2 F2 104.92(5) 7_556 3 ?
F4 Na2 F2 120.83(5) 7_556 8_556 ?
F4 Na2 F2 104.92(5) 2 7_556 ?
F4 Na2 F2 116.91(5) 8_556 2 ?
F4 Na2 F2 120.83(5) . 2 ?
F4 Na2 F4 118.41(5) 2 9_556 ?
F4 Na2 F4 180.0 9_556 3 ?
F4 Na2 F4 118.40(5) . 9_556 ?
F4 Na2 F4 180.00(4) 8_556 2 ?
F4 Na2 F4 61.59(5) 8_556 7_556 ?
F4 Na2 F4 118.41(5) 2 7_556 ?
F4 Na2 F4 61.59(5) 2 3 ?
F4 Na2 F4 61.60(5) . 3 ?
F4 Na2 F4 61.59(5) 8_556 9_556 ?
F4 Na2 F4 180.0 . 7_556 ?
F4 Na2 F4 118.41(5) . 8_556 ?
F4 Na2 F4 118.41(5) 8_556 3 ?
F4 Na2 F4 118.41(5) 3 7_556 ?
F4 Na2 F4 61.59(5) . 2 ?
F4 Na2 F4 61.59(5) 9_556 7_556 ?
Ce1 F1 Ce1 118.81(7) . 4 ?
Na1 F1 Ce1 114.93(8) . . ?
Na1 F1 Ce1 116.13(9) . 4 ?
Ce1 F2 Ce1 153.46(8) . 9_556 ?
Ce1 F2 Na2 103.11(6) . . ?
Ce1 F2 Na2 99.84(6) 9_556 . ?
Ce1 F3 Ce1 116.29(7) . 7_666 ?
Ce1 F3 Na1 136.09(8) . 7_666 ?
Na1 F3 Ce1 106.30(7) 7_666 7_666 ?
Ce1 F4 Na2 102.52(6) . . ?
Cr1 F4 Ce1 149.40(9) . . ?
Cr1 F4 Na2 90.14(6) . . ?
Ce1 F5 Ce1 151.91(8) 2_655 . ?
Ce1 F5 Na1 97.15(6) 2_655 4 ?
Ce1 F5 Na1 96.31(5) . 4 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_Na3GaCe6F30
_database_code_depnum_ccdc_archive 'CCDC 1982891'
loop_
_audit_author_name
_audit_author_address
'Vladislav Klepov'
;University of South Carolina
United States of America
;
_audit_update_record             
;
2020-02-09 deposited with the CCDC.	2020-04-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ce6 F30 Ga Na3'
_chemical_formula_weight         1549.41

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           165
_space_group_name_H-M_alt        'P -3 c 1'
_space_group_name_Hall           '-P 3 2"c'

_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'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'

_cell_length_a                   9.7126(3)
_cell_length_b                   9.7126(3)
_cell_length_c                   12.7972(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1045.48(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    9937
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      36.37

_exptl_crystal_description       shard
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.922
_exptl_crystal_F_000             1364
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    14.365
_shelx_estimated_absorpt_T_min   0.328
_shelx_estimated_absorpt_T_max   0.479
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.
_exptl_absorpt_correction_T_max  0.
_exptl_absorpt_process_details   
;
 Reference: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22864
_diffrn_reflns_av_unetI/netI     0.0141
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.421
_diffrn_reflns_theta_max         29.994
_diffrn_reflns_theta_full        25.242
_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             1030
_reflns_number_gt                1028
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0042P)²+3.0443P] 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-2018/1 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00305(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1030
_refine_ls_number_parameters     63
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0113
_refine_ls_R_factor_gt           0.0112
_refine_ls_wR_factor_ref         0.0246
_refine_ls_wR_factor_gt          0.0245
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.001
_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
Ce1 Ce 0.40067(2) 0.32422(2) 0.39774(2) 0.00492(5) Uani 1 1 d . . . . .
Ga1 Ga 0.000000 0.000000 0.250000 0.00494(10) Uani 1 6 d S T P . .
Na1 Na 0.333333 0.666667 0.33704(12) 0.0127(3) Uani 1 3 d S T P . .
Na2 Na 0.000000 0.000000 0.500000 0.0231(5) Uani 1 6 d S T P . .
F1 F 0.30350(16) 0.43348(15) 0.28601(10) 0.0125(2) Uani 1 1 d . . . . .
F2 F 0.19432(15) 0.30882(15) 0.48392(10) 0.0111(2) Uani 1 1 d . . . . .
F3 F 0.53100(15) 0.41144(15) 0.55079(10) 0.0114(2) Uani 1 1 d . . . . .
F4 F 0.17945(14) 0.09852(15) 0.33718(10) 0.0122(2) Uani 1 1 d . . . . .
F5 F 0.51212(16) 0.17059(16) 0.36065(10) 0.0135(2) 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
Ce1 F2 2.2262(12) . ?
Ce1 F5 2.2454(13) 3_665 ?
Ce1 F1 2.2500(13) . ?
Ce1 F3 2.2547(12) . ?
Ce1 F5 2.2888(13) . ?
Ce1 F4 2.3049(12) . ?
Ce1 F2 2.3284(12) 8_556 ?
Ce1 F1 2.3949(13) 4 ?
Ce1 F3 2.4004(12) 7_666 ?
Ce1 Na1 3.7774(4) . ?
Ce1 Na2 3.81033(15) . ?
Ce1 Na1 3.9346(12) 4 ?
Ga1 F4 1.8789(12) 6 ?
Ga1 F4 1.8789(12) 5 ?
Ga1 F4 1.8789(12) 4 ?
Ga1 F4 1.8789(12) 3 ?
Ga1 F4 1.8789(12) 2 ?
Ga1 F4 1.8789(12) . ?
Ga1 Na2 3.19930(10) . ?
Ga1 Na2 3.19930(10) 4 ?
Na1 F1 2.2324(13) 2_665 ?
Na1 F1 2.2324(13) . ?
Na1 F1 2.2325(13) 3_565 ?
Na1 F3 2.3178(16) 8_566 ?
Na1 F3 2.3178(16) 9_556 ?
Na1 F3 2.3178(16) 7_666 ?
Na1 F5 2.9630(19) 4 ?
Na1 F5 2.9630(19) 5_565 ?
Na1 F5 2.9630(19) 6_665 ?
Na2 F4 2.5744(13) . ?
Na2 F4 2.5744(13) 9_556 ?
Na2 F4 2.5744(13) 3 ?
Na2 F4 2.5744(13) 8_556 ?
Na2 F4 2.5744(13) 2 ?
Na2 F4 2.5744(13) 7_556 ?
Na2 F2 2.6344(13) 7_556 ?
Na2 F2 2.6344(13) 8_556 ?
Na2 F2 2.6344(13) 2 ?
Na2 F2 2.6344(13) 9_556 ?
Na2 F2 2.6344(13) 3 ?
Na2 F2 2.6344(13) . ?

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
F2 Ce1 F5 143.15(5) . 3_665 ?
F2 Ce1 F1 76.74(5) . . ?
F5 Ce1 F1 96.55(5) 3_665 . ?
F2 Ce1 F3 84.97(5) . . ?
F5 Ce1 F3 72.53(5) 3_665 . ?
F1 Ce1 F3 131.60(5) . . ?
F2 Ce1 F5 139.66(5) . . ?
F5 Ce1 F5 72.19(7) 3_665 . ?
F1 Ce1 F5 128.48(5) . . ?
F3 Ce1 F5 93.75(5) . . ?
F2 Ce1 F4 73.91(5) . . ?
F5 Ce1 F4 141.40(5) 3_665 . ?
F1 Ce1 F4 79.84(5) . . ?
F3 Ce1 F4 136.94(5) . . ?
F5 Ce1 F4 80.21(5) . . ?
F2 Ce1 F2 71.38(5) . 8_556 ?
F5 Ce1 F2 124.10(5) 3_665 8_556 ?
F1 Ce1 F2 139.32(5) . 8_556 ?
F3 Ce1 F2 70.20(4) . 8_556 ?
F5 Ce1 F2 70.35(5) . 8_556 ?
F4 Ce1 F2 67.63(4) . 8_556 ?
F2 Ce1 F1 129.34(4) . 4 ?
F5 Ce1 F1 72.77(5) 3_665 4 ?
F1 Ce1 F1 61.35(5) . 4 ?
F3 Ce1 F1 144.21(5) . 4 ?
F5 Ce1 F1 67.38(5) . 4 ?
F4 Ce1 F1 71.93(4) . 4 ?
F2 Ce1 F1 125.03(4) 8_556 4 ?
F2 Ce1 F3 72.19(5) . 7_666 ?
F5 Ce1 F3 71.74(5) 3_665 7_666 ?
F1 Ce1 F3 68.09(4) . 7_666 ?
F3 Ce1 F3 63.69(5) . 7_666 ?
F5 Ce1 F3 141.83(5) . 7_666 ?
F4 Ce1 F3 137.50(5) . 7_666 ?
F2 Ce1 F3 122.50(4) 8_556 7_666 ?
F1 Ce1 F3 112.46(4) 4 7_666 ?
F2 Ce1 Na1 67.33(4) . . ?
F5 Ce1 Na1 87.48(3) 3_665 . ?
F1 Ce1 Na1 32.43(4) . . ?
F3 Ce1 Na1 99.19(4) . . ?
F5 Ce1 Na1 151.39(4) . . ?
F4 Ce1 Na1 106.19(3) . . ?
F2 Ce1 Na1 138.14(4) 8_556 . ?
F1 Ce1 Na1 87.77(4) 4 . ?
F3 Ce1 Na1 36.07(3) 7_666 . ?
F2 Ce1 Na2 42.37(3) . . ?
F5 Ce1 Na2 166.98(3) 3_665 . ?
F1 Ce1 Na2 96.44(3) . . ?
F3 Ce1 Na2 99.31(3) . . ?
F5 Ce1 Na2 98.80(3) . . ?
F4 Ce1 Na2 41.26(3) . . ?
F2 Ce1 Na2 42.89(3) 8_556 . ?
F1 Ce1 Na2 113.05(3) 4 . ?
F3 Ce1 Na2 114.31(3) 7_666 . ?
Na1 Ce1 Na2 104.087(8) . . ?
F2 Ce1 Na1 159.85(4) . 4 ?
F5 Ce1 Na1 48.35(3) 3_665 4 ?
F1 Ce1 Na1 85.97(4) . 4 ?
F3 Ce1 Na1 114.58(4) . 4 ?
F5 Ce1 Na1 48.48(3) . 4 ?
F4 Ce1 Na1 93.09(3) . 4 ?
F2 Ce1 Na1 118.45(3) 8_556 4 ?
F1 Ce1 Na1 30.53(3) 4 4 ?
F3 Ce1 Na1 110.99(3) 7_666 4 ?
Na1 Ce1 Na1 102.943(11) . 4 ?
Na2 Ce1 Na1 131.963(6) . 4 ?
F4 Ga1 F4 88.35(6) 6 5 ?
F4 Ga1 F4 88.35(6) 6 4 ?
F4 Ga1 F4 88.35(6) 5 4 ?
F4 Ga1 F4 95.40(8) 6 3 ?
F4 Ga1 F4 88.14(8) 5 3 ?
F4 Ga1 F4 174.79(8) 4 3 ?
F4 Ga1 F4 88.14(8) 6 2 ?
F4 Ga1 F4 174.79(8) 5 2 ?
F4 Ga1 F4 95.40(8) 4 2 ?
F4 Ga1 F4 88.35(6) 3 2 ?
F4 Ga1 F4 174.79(8) 6 . ?
F4 Ga1 F4 95.40(8) 5 . ?
F4 Ga1 F4 88.15(8) 4 . ?
F4 Ga1 F4 88.35(6) 3 . ?
F4 Ga1 F4 88.35(6) 2 . ?
F4 Ga1 Na2 126.42(4) 6 . ?
F4 Ga1 Na2 126.42(4) 5 . ?
F4 Ga1 Na2 126.42(4) 4 . ?
F4 Ga1 Na2 53.58(4) 3 . ?
F4 Ga1 Na2 53.58(4) 2 . ?
F4 Ga1 Na2 53.58(4) . . ?
F4 Ga1 Na2 53.58(4) 6 4 ?
F4 Ga1 Na2 53.58(4) 5 4 ?
F4 Ga1 Na2 53.58(4) 4 4 ?
F4 Ga1 Na2 126.42(4) 3 4 ?
F4 Ga1 Na2 126.42(4) 2 4 ?
F4 Ga1 Na2 126.42(4) . 4 ?
Na2 Ga1 Na2 180.0 . 4 ?
F1 Na1 F1 111.82(5) 2_665 . ?
F1 Na1 F1 111.82(5) 2_665 3_565 ?
F1 Na1 F1 111.82(5) . 3_565 ?
F1 Na1 F3 69.86(5) 2_665 8_566 ?
F1 Na1 F3 155.28(7) . 8_566 ?
F1 Na1 F3 88.82(5) 3_565 8_566 ?
F1 Na1 F3 155.27(7) 2_665 9_556 ?
F1 Na1 F3 88.82(5) . 9_556 ?
F1 Na1 F3 69.86(5) 3_565 9_556 ?
F3 Na1 F3 85.68(7) 8_566 9_556 ?
F1 Na1 F3 88.82(5) 2_665 7_666 ?
F1 Na1 F3 69.86(5) . 7_666 ?
F1 Na1 F3 155.28(7) 3_565 7_666 ?
F3 Na1 F3 85.68(6) 8_566 7_666 ?
F3 Na1 F3 85.68(6) 9_556 7_666 ?
F1 Na1 F5 104.28(7) 2_665 4 ?
F1 Na1 F5 58.03(5) . 4 ?
F1 Na1 F5 62.19(5) 3_565 4 ?
F3 Na1 F5 146.66(5) 8_566 4 ?
F3 Na1 F5 98.13(4) 9_556 4 ?
F3 Na1 F5 127.56(4) 7_666 4 ?
F1 Na1 F5 62.19(5) 2_665 5_565 ?
F1 Na1 F5 104.28(7) . 5_565 ?
F1 Na1 F5 58.03(5) 3_565 5_565 ?
F3 Na1 F5 98.13(4) 8_566 5_565 ?
F3 Na1 F5 127.56(4) 9_556 5_565 ?
F3 Na1 F5 146.66(5) 7_666 5_565 ?
F5 Na1 F5 53.59(5) 4 5_565 ?
F1 Na1 F5 58.03(5) 2_665 6_665 ?
F1 Na1 F5 62.19(5) . 6_665 ?
F1 Na1 F5 104.28(7) 3_565 6_665 ?
F3 Na1 F5 127.56(4) 8_566 6_665 ?
F3 Na1 F5 146.66(5) 9_556 6_665 ?
F3 Na1 F5 98.13(4) 7_666 6_665 ?
F5 Na1 F5 53.59(5) 4 6_665 ?
F5 Na1 F5 53.59(5) 5_565 6_665 ?
F1 Na1 Ce1 32.72(3) 2_665 2_665 ?
F1 Na1 Ce1 136.75(4) . 2_665 ?
F1 Na1 Ce1 107.06(3) 3_565 2_665 ?
F3 Na1 Ce1 37.57(3) 8_566 2_665 ?
F3 Na1 Ce1 122.56(6) 9_556 2_665 ?
F3 Na1 Ce1 82.67(4) 7_666 2_665 ?
F5 Na1 Ce1 132.45(5) 4 2_665 ?
F5 Na1 Ce1 80.73(3) 5_565 2_665 ?
F5 Na1 Ce1 90.74(3) 6_665 2_665 ?
F1 Na1 Ce1 136.75(4) 2_665 3_565 ?
F1 Na1 Ce1 107.06(3) . 3_565 ?
F1 Na1 Ce1 32.72(4) 3_565 3_565 ?
F3 Na1 Ce1 82.67(4) 8_566 3_565 ?
F3 Na1 Ce1 37.57(3) 9_556 3_565 ?
F3 Na1 Ce1 122.56(6) 7_666 3_565 ?
F5 Na1 Ce1 80.73(3) 4 3_565 ?
F5 Na1 Ce1 90.74(3) 5_565 3_565 ?
F5 Na1 Ce1 132.45(5) 6_665 3_565 ?
Ce1 Na1 Ce1 115.886(16) 2_665 3_565 ?
F1 Na1 Ce1 107.07(3) 2_665 . ?
F1 Na1 Ce1 32.72(4) . . ?
F1 Na1 Ce1 136.75(4) 3_565 . ?
F3 Na1 Ce1 122.56(6) 8_566 . ?
F3 Na1 Ce1 82.67(4) 9_556 . ?
F3 Na1 Ce1 37.57(3) 7_666 . ?
F5 Na1 Ce1 90.74(3) 4 . ?
F5 Na1 Ce1 132.45(5) 5_565 . ?
F5 Na1 Ce1 80.73(3) 6_665 . ?
Ce1 Na1 Ce1 115.886(16) 2_665 . ?
Ce1 Na1 Ce1 115.885(16) 3_565 . ?
F4 Na2 F4 118.86(4) . 9_556 ?
F4 Na2 F4 61.14(4) . 3 ?
F4 Na2 F4 180.0 9_556 3 ?
F4 Na2 F4 118.86(4) . 8_556 ?
F4 Na2 F4 61.14(4) 9_556 8_556 ?
F4 Na2 F4 118.86(4) 3 8_556 ?
F4 Na2 F4 61.14(4) . 2 ?
F4 Na2 F4 118.86(4) 9_556 2 ?
F4 Na2 F4 61.14(4) 3 2 ?
F4 Na2 F4 180.00(3) 8_556 2 ?
F4 Na2 F4 180.0 . 7_556 ?
F4 Na2 F4 61.14(4) 9_556 7_556 ?
F4 Na2 F4 118.86(4) 3 7_556 ?
F4 Na2 F4 61.14(4) 8_556 7_556 ?
F4 Na2 F4 118.86(4) 2 7_556 ?
F4 Na2 F2 116.93(4) . 7_556 ?
F4 Na2 F2 120.66(4) 9_556 7_556 ?
F4 Na2 F2 59.34(4) 3 7_556 ?
F4 Na2 F2 75.71(4) 8_556 7_556 ?
F4 Na2 F2 104.29(4) 2 7_556 ?
F4 Na2 F2 63.07(4) 7_556 7_556 ?
F4 Na2 F2 59.33(4) . 8_556 ?
F4 Na2 F2 75.71(4) 9_556 8_556 ?
F4 Na2 F2 104.29(4) 3 8_556 ?
F4 Na2 F2 63.07(4) 8_556 8_556 ?
F4 Na2 F2 116.93(4) 2 8_556 ?
F4 Na2 F2 120.66(4) 7_556 8_556 ?
F2 Na2 F2 119.396(7) 7_556 8_556 ?
F4 Na2 F2 120.67(4) . 2 ?
F4 Na2 F2 104.29(4) 9_556 2 ?
F4 Na2 F2 75.71(4) 3 2 ?
F4 Na2 F2 116.93(4) 8_556 2 ?
F4 Na2 F2 63.07(4) 2 2 ?
F4 Na2 F2 59.34(4) 7_556 2 ?
F2 Na2 F2 60.604(7) 7_556 2 ?
F2 Na2 F2 180.0 8_556 2 ?
F4 Na2 F2 104.29(4) . 9_556 ?
F4 Na2 F2 63.07(4) 9_556 9_556 ?
F4 Na2 F2 116.93(4) 3 9_556 ?
F4 Na2 F2 120.66(4) 8_556 9_556 ?
F4 Na2 F2 59.34(4) 2 9_556 ?
F4 Na2 F2 75.71(4) 7_556 9_556 ?
F2 Na2 F2 119.396(7) 7_556 9_556 ?
F2 Na2 F2 119.396(7) 8_556 9_556 ?
F2 Na2 F2 60.604(7) 2 9_556 ?
F4 Na2 F2 75.71(4) . 3 ?
F4 Na2 F2 116.93(4) 9_556 3 ?
F4 Na2 F2 63.07(4) 3 3 ?
F4 Na2 F2 59.34(4) 8_556 3 ?
F4 Na2 F2 120.66(4) 2 3 ?
F4 Na2 F2 104.29(4) 7_556 3 ?
F2 Na2 F2 60.604(7) 7_556 3 ?
F2 Na2 F2 60.604(7) 8_556 3 ?
F2 Na2 F2 119.396(7) 2 3 ?
F2 Na2 F2 180.0 9_556 3 ?
F4 Na2 F2 63.07(4) . . ?
F4 Na2 F2 59.34(4) 9_556 . ?
F4 Na2 F2 120.66(4) 3 . ?
F4 Na2 F2 104.29(4) 8_556 . ?
F4 Na2 F2 75.71(4) 2 . ?
F4 Na2 F2 116.93(4) 7_556 . ?
F2 Na2 F2 180.0 7_556 . ?
F2 Na2 F2 60.604(7) 8_556 . ?
F2 Na2 F2 119.396(7) 2 . ?
F2 Na2 F2 60.604(7) 9_556 . ?
F2 Na2 F2 119.396(7) 3 . ?
Na1 F1 Ce1 114.85(6) . . ?
Na1 F1 Ce1 116.44(7) . 4 ?
Ce1 F1 Ce1 118.57(5) . 4 ?
Ce1 F2 Ce1 153.52(6) . 9_556 ?
Ce1 F2 Na2 102.92(5) . . ?
Ce1 F2 Na2 100.13(4) 9_556 . ?
Ce1 F3 Na1 135.99(6) . 7_666 ?
Ce1 F3 Ce1 116.31(5) . 7_666 ?
Na1 F3 Ce1 106.36(5) 7_666 7_666 ?
Ga1 F4 Ce1 150.48(7) . . ?
Ga1 F4 Na2 90.46(5) . . ?
Ce1 F4 Na2 102.55(5) . . ?
Ce1 F5 Ce1 152.07(7) 2_655 . ?
Ce1 F5 Na1 97.17(4) 2_655 4 ?
Ce1 F5 Na1 96.19(4) . 4 ?

_refine_diff_density_max         0.628
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.153

####################################################################### 
# 
# 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_Na3FeCe6F30
_database_code_depnum_ccdc_archive 'CCDC 1982892'
loop_
_audit_author_name
_audit_author_address
'Vladislav Klepov'
;University of South Carolina
United States of America
;
_audit_update_record             
;
2020-02-09 deposited with the CCDC.	2020-04-12 downloaded from the CCDC.
;
_audit_creation_date             2019-12-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(Ce12 F60 Fe2 Na6)'
_chemical_formula_sum            'Ce6 F30 Fe Na3'
_chemical_formula_weight         1535.54
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 '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      trigonal
_space_group_IT_number           165
_space_group_name_H-M_alt        'P -3 c 1'
_space_group_name_Hall           '-P 3 2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'

_cell_length_a                   9.7288(2)
_cell_length_b                   9.7288(2)
_cell_length_c                   12.8247(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1051.23(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9731
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      36.29
_cell_measurement_theta_min      2.42
_shelx_estimated_absorpt_T_max   0.875
_shelx_estimated_absorpt_T_min   0.407
_exptl_absorpt_coefficient_mu    13.695
_exptl_absorpt_correction_T_max  0.2740
_exptl_absorpt_correction_T_min  0.2013
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1165 before and 0.0459 after correction.
The Ratio of minimum to maximum transmission is 0.7347.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.851
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1354
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_unetI/netI     0.0102
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22387
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.956
_diffrn_reflns_theta_min         2.417
_diffrn_ambient_temperature      300.02
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1029
_reflns_number_total             1032
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.509
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       0.00380(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     63
_refine_ls_number_reflns         1032
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0091
_refine_ls_R_factor_gt           0.0090
_refine_ls_restrained_S_all      1.156
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+2.0097P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0206
_refine_ls_wR_factor_ref         0.0206
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_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
Ce1 Ce 0.40160(2) 0.32547(2) 0.39804(2) 0.00599(4) Uani 1 1 d . . . . .
GA1 Fe 0.000000 0.000000 0.250000 0.00614(10) Uani 1 6 d S T P . .
Na1 Na 0.333333 0.666667 0.33680(10) 0.0141(2) Uani 1 3 d S T P . .
Na2 Na 0.000000 0.000000 0.500000 0.0259(5) Uani 1 6 d S T P . .
F1 F 0.30453(14) 0.43400(13) 0.28578(8) 0.0137(2) Uani 1 1 d . . . . .
F2 F 0.19539(13) 0.31000(13) 0.48359(8) 0.0127(2) Uani 1 1 d . . . . .
F3 F 0.53068(13) 0.41157(12) 0.55106(8) 0.0122(2) Uani 1 1 d . . . . .
F4 F 0.18179(12) 0.10095(13) 0.33893(8) 0.0138(2) Uani 1 1 d . . . . .
F5 F 0.51225(13) 0.17143(13) 0.36122(9) 0.0146(2) 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
Ce1 Na1 3.7790(3) . ?
Ce1 Na1 3.9408(10) 4 ?
Ce1 Na2 3.82490(11) . ?
Ce1 F1 2.2531(11) . ?
Ce1 F1 2.4005(11) 4 ?
Ce1 F2 2.3408(10) 8_556 ?
Ce1 F2 2.2246(10) . ?
Ce1 F3 2.3916(10) 7_666 ?
Ce1 F3 2.2535(10) . ?
Ce1 F4 2.2908(11) . ?
Ce1 F5 2.2448(11) 3_665 ?
Ce1 F5 2.2893(11) . ?
GA1 Na2 3.20617(8) 4 ?
GA1 Na2 3.20617(8) . ?
GA1 F4 1.9121(10) 2 ?
GA1 F4 1.9121(10) . ?
GA1 F4 1.9121(10) 4 ?
GA1 F4 1.9121(10) 3 ?
GA1 F4 1.9121(10) 5 ?
GA1 F4 1.9121(10) 6 ?
Na1 F1 2.2352(11) . ?
Na1 F1 2.2352(11) 3_565 ?
Na1 F1 2.2352(11) 2_665 ?
Na1 F3 2.3248(13) 8_566 ?
Na1 F3 2.3248(13) 9_556 ?
Na1 F3 2.3248(13) 7_666 ?
Na1 F5 2.9701(16) 5_565 ?
Na1 F5 2.9701(16) 4 ?
Na1 F5 2.9701(16) 6_665 ?
Na2 F2 2.6497(11) 9_556 ?
Na2 F2 2.6497(11) 3 ?
Na2 F2 2.6496(11) 2 ?
Na2 F2 2.6496(11) . ?
Na2 F2 2.6496(11) 8_556 ?
Na2 F2 2.6496(11) 7_556 ?
Na2 F4 2.5735(11) 9_556 ?
Na2 F4 2.5735(11) 8_556 ?
Na2 F4 2.5735(11) . ?
Na2 F4 2.5735(11) 7_556 ?
Na2 F4 2.5735(11) 3 ?
Na2 F4 2.5735(11) 2 ?

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
Na1 Ce1 Na1 102.994(9) . 4 ?
Na1 Ce1 Na2 104.053(6) . . ?
Na2 Ce1 Na1 131.684(5) . 4 ?
F1 Ce1 Na1 85.76(3) . 4 ?
F1 Ce1 Na1 87.63(3) 4 . ?
F1 Ce1 Na1 30.54(3) 4 4 ?
F1 Ce1 Na1 32.50(3) . . ?
F1 Ce1 Na2 112.87(3) 4 . ?
F1 Ce1 Na2 96.45(3) . . ?
F1 Ce1 F1 61.04(5) . 4 ?
F1 Ce1 F2 139.47(4) . 8_556 ?
F1 Ce1 F3 68.22(4) . 7_666 ?
F1 Ce1 F3 131.95(4) . . ?
F1 Ce1 F4 79.94(4) . . ?
F1 Ce1 F5 128.28(4) . . ?
F2 Ce1 Na1 159.63(3) . 4 ?
F2 Ce1 Na1 118.12(3) 8_556 4 ?
F2 Ce1 Na1 67.25(3) . . ?
F2 Ce1 Na1 138.37(3) 8_556 . ?
F2 Ce1 Na2 43.03(3) 8_556 . ?
F2 Ce1 Na2 42.44(3) . . ?
F2 Ce1 F1 129.11(4) . 4 ?
F2 Ce1 F1 124.83(4) 8_556 4 ?
F2 Ce1 F1 76.81(4) . . ?
F2 Ce1 F2 71.67(4) . 8_556 ?
F2 Ce1 F3 72.22(4) . 7_666 ?
F2 Ce1 F3 122.75(4) 8_556 7_666 ?
F2 Ce1 F3 84.94(4) . . ?
F2 Ce1 F4 73.64(4) . . ?
F2 Ce1 F5 143.43(4) . 3_665 ?
F2 Ce1 F5 139.53(4) . . ?
F3 Ce1 Na1 114.88(3) . 4 ?
F3 Ce1 Na1 111.11(3) 7_666 4 ?
F3 Ce1 Na1 99.47(3) . . ?
F3 Ce1 Na1 36.15(3) 7_666 . ?
F3 Ce1 Na2 99.13(3) . . ?
F3 Ce1 Na2 114.41(3) 7_666 . ?
F3 Ce1 F1 144.52(4) . 4 ?
F3 Ce1 F1 112.41(4) 7_666 4 ?
F3 Ce1 F2 70.01(4) . 8_556 ?
F3 Ce1 F3 63.92(4) . 7_666 ?
F3 Ce1 F4 136.36(4) . . ?
F3 Ce1 F5 93.78(4) . . ?
F4 Ce1 Na1 106.17(3) . . ?
F4 Ce1 Na1 93.18(3) . 4 ?
F4 Ce1 Na2 40.85(3) . . ?
F4 Ce1 F1 72.16(4) . 4 ?
F4 Ce1 F2 67.30(4) . 8_556 ?
F4 Ce1 F3 137.47(4) . 7_666 ?
F5 Ce1 Na1 87.89(3) 3_665 . ?
F5 Ce1 Na1 48.53(3) . 4 ?
F5 Ce1 Na1 48.40(3) 3_665 4 ?
F5 Ce1 Na1 151.50(3) . . ?
F5 Ce1 Na2 98.55(3) . . ?
F5 Ce1 Na2 166.70(3) 3_665 . ?
F5 Ce1 F1 67.49(4) . 4 ?
F5 Ce1 F1 96.78(4) 3_665 . ?
F5 Ce1 F1 72.86(4) 3_665 4 ?
F5 Ce1 F2 123.69(4) 3_665 8_556 ?
F5 Ce1 F2 69.98(4) . 8_556 ?
F5 Ce1 F3 72.03(4) 3_665 7_666 ?
F5 Ce1 F3 72.73(4) 3_665 . ?
F5 Ce1 F3 142.03(4) . 7_666 ?
F5 Ce1 F4 141.50(4) 3_665 . ?
F5 Ce1 F4 80.09(4) . . ?
F5 Ce1 F5 72.06(6) 3_665 . ?
Na2 GA1 Na2 180.0 . 4 ?
F4 GA1 Na2 53.39(3) 2 . ?
F4 GA1 Na2 53.39(3) 6 4 ?
F4 GA1 Na2 53.39(3) 4 4 ?
F4 GA1 Na2 53.39(3) 3 . ?
F4 GA1 Na2 126.61(3) 2 4 ?
F4 GA1 Na2 126.61(3) 4 . ?
F4 GA1 Na2 53.39(3) . . ?
F4 GA1 Na2 126.61(3) 3 4 ?
F4 GA1 Na2 126.61(3) 6 . ?
F4 GA1 Na2 126.61(3) . 4 ?
F4 GA1 Na2 53.39(3) 5 4 ?
F4 GA1 Na2 126.61(3) 5 . ?
F4 GA1 F4 96.15(7) 6 3 ?
F4 GA1 F4 88.01(7) . 4 ?
F4 GA1 F4 88.08(5) 5 4 ?
F4 GA1 F4 96.15(7) 2 4 ?
F4 GA1 F4 88.01(7) 5 3 ?
F4 GA1 F4 88.08(5) . 2 ?
F4 GA1 F4 96.15(7) . 5 ?
F4 GA1 F4 88.08(5) 6 5 ?
F4 GA1 F4 174.14(7) . 6 ?
F4 GA1 F4 88.01(7) 6 2 ?
F4 GA1 F4 88.08(5) 2 3 ?
F4 GA1 F4 88.08(5) . 3 ?
F4 GA1 F4 88.08(5) 6 4 ?
F4 GA1 F4 174.14(7) 5 2 ?
F4 GA1 F4 174.14(7) 4 3 ?
Ce1 Na1 Ce1 115.799(13) 2_665 . ?
Ce1 Na1 Ce1 115.800(13) 3_565 . ?
Ce1 Na1 Ce1 115.800(13) 3_565 2_665 ?
F1 Na1 Ce1 107.19(3) . 3_565 ?
F1 Na1 Ce1 136.69(3) . 2_665 ?
F1 Na1 Ce1 32.80(3) 3_565 3_565 ?
F1 Na1 Ce1 107.19(3) 3_565 2_665 ?
F1 Na1 Ce1 107.19(3) 2_665 . ?
F1 Na1 Ce1 136.69(3) 2_665 3_565 ?
F1 Na1 Ce1 136.69(3) 3_565 . ?
F1 Na1 Ce1 32.80(3) . . ?
F1 Na1 Ce1 32.80(3) 2_665 2_665 ?
F1 Na1 F1 111.81(4) 3_565 2_665 ?
F1 Na1 F1 111.81(4) 3_565 . ?
F1 Na1 F1 111.80(4) 2_665 . ?
F1 Na1 F3 155.23(6) 3_565 7_666 ?
F1 Na1 F3 155.23(6) 2_665 9_556 ?
F1 Na1 F3 69.71(4) . 7_666 ?
F1 Na1 F3 69.71(4) 2_665 8_566 ?
F1 Na1 F3 88.97(4) 2_665 7_666 ?
F1 Na1 F3 88.97(4) 3_565 8_566 ?
F1 Na1 F3 88.97(4) . 9_556 ?
F1 Na1 F3 69.71(4) 3_565 9_556 ?
F1 Na1 F3 155.23(6) . 8_566 ?
F1 Na1 F5 58.08(4) . 4 ?
F1 Na1 F5 58.08(4) 2_665 6_665 ?
F1 Na1 F5 62.20(4) 3_565 4 ?
F1 Na1 F5 104.13(6) . 5_565 ?
F1 Na1 F5 62.20(4) . 6_665 ?
F1 Na1 F5 62.20(4) 2_665 5_565 ?
F1 Na1 F5 104.13(6) 3_565 6_665 ?
F1 Na1 F5 58.08(4) 3_565 5_565 ?
F1 Na1 F5 104.13(6) 2_665 4 ?
F3 Na1 Ce1 82.69(3) 8_566 3_565 ?
F3 Na1 Ce1 122.44(5) 8_566 . ?
F3 Na1 Ce1 37.36(3) 8_566 2_665 ?
F3 Na1 Ce1 82.69(3) 7_666 2_665 ?
F3 Na1 Ce1 37.36(3) 7_666 . ?
F3 Na1 Ce1 82.69(3) 9_556 . ?
F3 Na1 Ce1 122.44(5) 9_556 2_665 ?
F3 Na1 Ce1 37.36(3) 9_556 3_565 ?
F3 Na1 Ce1 122.44(5) 7_666 3_565 ?
F3 Na1 F3 85.76(5) 8_566 7_666 ?
F3 Na1 F3 85.76(5) 9_556 7_666 ?
F3 Na1 F3 85.76(5) 8_566 9_556 ?
F3 Na1 F5 146.67(4) 8_566 4 ?
F3 Na1 F5 98.24(4) 7_666 6_665 ?
F3 Na1 F5 146.67(4) 9_556 6_665 ?
F3 Na1 F5 98.24(4) 8_566 5_565 ?
F3 Na1 F5 127.45(4) 8_566 6_665 ?
F3 Na1 F5 98.24(4) 9_556 4 ?
F3 Na1 F5 127.45(4) 7_666 4 ?
F3 Na1 F5 146.67(4) 7_666 5_565 ?
F3 Na1 F5 127.45(4) 9_556 5_565 ?
F5 Na1 Ce1 132.46(4) 6_665 3_565 ?
F5 Na1 Ce1 80.96(2) 4 3_565 ?
F5 Na1 Ce1 132.46(4) 5_565 . ?
F5 Na1 Ce1 90.86(2) 4 . ?
F5 Na1 Ce1 132.46(4) 4 2_665 ?
F5 Na1 Ce1 90.86(2) 5_565 3_565 ?
F5 Na1 Ce1 90.86(2) 6_665 2_665 ?
F5 Na1 Ce1 80.96(2) 6_665 . ?
F5 Na1 Ce1 80.96(2) 5_565 2_665 ?
F5 Na1 F5 53.36(4) 5_565 4 ?
F5 Na1 F5 53.36(4) 4 6_665 ?
F5 Na1 F5 53.36(4) 5_565 6_665 ?
F2 Na2 F2 119.376(6) 2 . ?
F2 Na2 F2 60.624(6) . 9_556 ?
F2 Na2 F2 119.377(6) 8_556 7_556 ?
F2 Na2 F2 180.0 7_556 . ?
F2 Na2 F2 60.625(6) 8_556 3 ?
F2 Na2 F2 60.623(6) 2 7_556 ?
F2 Na2 F2 119.375(6) 7_556 9_556 ?
F2 Na2 F2 119.375(6) 2 3 ?
F2 Na2 F2 180.0 8_556 2 ?
F2 Na2 F2 119.376(6) . 3 ?
F2 Na2 F2 60.625(6) 7_556 3 ?
F2 Na2 F2 119.375(6) 8_556 9_556 ?
F2 Na2 F2 180.0 9_556 3 ?
F2 Na2 F2 60.625(6) 2 9_556 ?
F2 Na2 F2 60.624(6) 8_556 . ?
F4 Na2 F2 58.85(3) . 8_556 ?
F4 Na2 F2 104.20(3) 2 7_556 ?
F4 Na2 F2 117.59(3) . 7_556 ?
F4 Na2 F2 58.85(3) 8_556 3 ?
F4 Na2 F2 62.41(3) 2 2 ?
F4 Na2 F2 104.21(3) . 9_556 ?
F4 Na2 F2 58.85(3) 3 7_556 ?
F4 Na2 F2 75.79(3) 9_556 8_556 ?
F4 Na2 F2 117.59(3) 8_556 2 ?
F4 Na2 F2 121.15(3) 3 . ?
F4 Na2 F2 58.85(3) 7_556 2 ?
F4 Na2 F2 104.21(3) 3 8_556 ?
F4 Na2 F2 121.15(3) 9_556 7_556 ?
F4 Na2 F2 75.79(3) 7_556 9_556 ?
F4 Na2 F2 75.80(3) 8_556 7_556 ?
F4 Na2 F2 62.41(3) 8_556 8_556 ?
F4 Na2 F2 117.59(3) 3 9_556 ?
F4 Na2 F2 117.59(3) 2 8_556 ?
F4 Na2 F2 104.21(3) 8_556 . ?
F4 Na2 F2 75.79(3) 2 . ?
F4 Na2 F2 117.59(3) 7_556 . ?
F4 Na2 F2 121.15(3) 7_556 8_556 ?
F4 Na2 F2 62.41(3) 9_556 9_556 ?
F4 Na2 F2 121.15(3) 8_556 9_556 ?
F4 Na2 F2 58.85(3) 2 9_556 ?
F4 Na2 F2 121.15(3) . 2 ?
F4 Na2 F2 75.79(3) . 3 ?
F4 Na2 F2 117.59(3) 9_556 3 ?
F4 Na2 F2 62.41(3) 3 3 ?
F4 Na2 F2 104.21(3) 9_556 2 ?
F4 Na2 F2 121.15(3) 2 3 ?
F4 Na2 F2 104.21(3) 7_556 3 ?
F4 Na2 F2 62.41(3) 7_556 7_556 ?
F4 Na2 F2 75.79(3) 3 2 ?
F4 Na2 F2 58.85(3) 9_556 . ?
F4 Na2 F2 62.41(3) . . ?
F4 Na2 F4 117.81(4) 3 8_556 ?
F4 Na2 F4 180.00(3) 8_556 2 ?
F4 Na2 F4 117.81(4) . 8_556 ?
F4 Na2 F4 180.0 9_556 3 ?
F4 Na2 F4 62.19(4) 9_556 7_556 ?
F4 Na2 F4 117.81(4) 3 7_556 ?
F4 Na2 F4 62.19(4) 3 2 ?
F4 Na2 F4 62.19(4) . 2 ?
F4 Na2 F4 62.19(4) 9_556 8_556 ?
F4 Na2 F4 180.00(5) . 7_556 ?
F4 Na2 F4 117.81(4) . 9_556 ?
F4 Na2 F4 117.81(4) 9_556 2 ?
F4 Na2 F4 117.81(4) 2 7_556 ?
F4 Na2 F4 62.19(4) . 3 ?
F4 Na2 F4 62.19(4) 8_556 7_556 ?
Ce1 F1 Ce1 118.88(5) . 4 ?
Na1 F1 Ce1 114.70(5) . . ?
Na1 F1 Ce1 116.40(6) . 4 ?
Ce1 F2 Ce1 153.64(5) . 9_556 ?
Ce1 F2 Na2 103.04(4) . . ?
Ce1 F2 Na2 99.89(4) 9_556 . ?
Ce1 F3 Ce1 116.08(4) . 7_666 ?
Ce1 F3 Na1 136.02(5) . 7_666 ?
Na1 F3 Ce1 106.49(4) 7_666 7_666 ?
Ce1 F4 Na2 103.53(4) . . ?
GA1 F4 Ce1 150.44(6) . . ?
GA1 F4 Na2 90.00(4) . . ?
Ce1 F5 Ce1 152.26(6) 2_655 . ?
Ce1 F5 Na1 97.19(4) 2_655 4 ?
Ce1 F5 Na1 96.19(4) . 4 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_Cs2MnCe3F16
_database_code_depnum_ccdc_archive 'CCDC 1982888'
loop_
_audit_author_name
_audit_author_address
'Vladislav Klepov'
;University of South Carolina
United States of America
;
_audit_update_record             
;
2020-02-09 deposited with the CCDC.	2020-04-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ce3 Cs2 F16 Mn'
_chemical_formula_weight         1045.12

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      hexagonal
_space_group_IT_number           194
_space_group_name_H-M_alt        'P 63/m m c'
_space_group_name_Hall           '-P 6c 2c'

_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, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, z-1/2'

_cell_length_a                   7.9014(2)
_cell_length_b                   7.9014(2)
_cell_length_c                   13.0931(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     707.91(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    7557
_cell_measurement_theta_min      2.98
_cell_measurement_theta_max      33.09

_exptl_crystal_description       block
_exptl_crystal_colour            'pale brown'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.903
_exptl_crystal_F_000             906
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    15.568
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3924
_exptl_absorpt_correction_T_max  0.4954
_exptl_absorpt_process_details   
;
 Reference: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10749
_diffrn_reflns_av_unetI/netI     0.0096
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.977
_diffrn_reflns_theta_max         27.490
_diffrn_reflns_theta_full        25.242
_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             347
_reflns_number_gt                333
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0116P)²+2.5491P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         347
_refine_ls_number_parameters     28
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0141
_refine_ls_R_factor_gt           0.0130
_refine_ls_wR_factor_ref         0.0299
_refine_ls_wR_factor_gt          0.0295
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.090
_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
Ce1 Ce 0.34116(4) 0.17058(2) 0.250000 0.00910(9) Uani 1 4 d S T P . .
Cs1 Cs 0.333333 0.666667 0.05834(4) 0.03274(15) Uani 1 6 d S T P . .
F1 F 0.1750(2) 0.3501(5) 0.250000 0.0181(7) Uani 1 4 d S T P . .
F2 F 0.000000 0.000000 0.250000 0.0151(12) Uani 1 12 d S T P . .
F3 F 0.2469(4) 0.12347(18) 0.40901(18) 0.0217(5) Uani 1 2 d S T P . .
F4 F 0.55263(18) 0.44737(18) 0.15865(16) 0.0153(5) Uani 1 2 d S T P . .
Mn1 Mn 0.000000 0.000000 0.500000 0.0101(3) Uani 1 12 d S T P . .


_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
Ce1 F3 2.179(2) 16_556 ?
Ce1 F3 2.179(2) . ?
Ce1 F4 2.3133(12) 17_656 ?
Ce1 F4 2.3133(12) 2_655 ?
Ce1 F4 2.3133(12) . ?
Ce1 F4 2.3133(12) 16_556 ?
Ce1 F2 2.3345(3) . ?
Ce1 F1 2.3656(17) . ?
Ce1 F1 2.3657(17) 3 ?
Ce1 Ce1 3.8580(5) 2_655 ?
Ce1 Ce1 3.8580(5) 3_665 ?
Ce1 Ce1 4.0434(5) 3 ?
Cs1 F4 3.241(2) 15 ?
Cs1 F4 3.241(2) 14_565 ?
Cs1 F4 3.241(2) 13_665 ?
Cs1 F4 3.276(2) . ?
Cs1 F4 3.276(2) 2_665 ?
Cs1 F4 3.276(2) 3_565 ?
Cs1 F1 3.315(2) 3_565 ?
Cs1 F1 3.315(2) . ?
Cs1 F1 3.315(2) 2_665 ?
Cs1 F3 3.474(2) 5_564 ?
Cs1 F3 3.474(2) 6_554 ?
Cs1 F3 3.474(2) 4_664 ?
F3 Mn1 2.068(2) . ?

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
F3 Ce1 F3 145.59(13) 16_556 . ?
F3 Ce1 F4 132.76(6) 16_556 17_656 ?
F3 Ce1 F4 72.01(7) . 17_656 ?
F3 Ce1 F4 72.01(7) 16_556 2_655 ?
F3 Ce1 F4 132.76(6) . 2_655 ?
F4 Ce1 F4 62.27(9) 17_656 2_655 ?
F3 Ce1 F4 72.01(7) 16_556 . ?
F3 Ce1 F4 132.76(6) . . ?
F4 Ce1 F4 102.56(10) 17_656 . ?
F4 Ce1 F4 71.50(12) 2_655 . ?
F3 Ce1 F4 132.76(6) 16_556 16_556 ?
F3 Ce1 F4 72.01(7) . 16_556 ?
F4 Ce1 F4 71.50(12) 17_656 16_556 ?
F4 Ce1 F4 102.56(10) 2_655 16_556 ?
F4 Ce1 F4 62.27(9) . 16_556 ?
F3 Ce1 F2 72.79(6) 16_556 . ?
F3 Ce1 F2 72.80(6) . . ?
F4 Ce1 F2 128.72(5) 17_656 . ?
F4 Ce1 F2 128.72(5) 2_655 . ?
F4 Ce1 F2 128.72(5) . . ?
F4 Ce1 F2 128.72(5) 16_556 . ?
F3 Ce1 F1 81.83(4) 16_556 . ?
F3 Ce1 F1 81.83(4) . . ?
F4 Ce1 F1 144.39(6) 17_656 . ?
F4 Ce1 F1 144.39(6) 2_655 . ?
F4 Ce1 F1 77.77(8) . . ?
F4 Ce1 F1 77.77(8) 16_556 . ?
F2 Ce1 F1 61.28(7) . . ?
F3 Ce1 F1 81.83(4) 16_556 3 ?
F3 Ce1 F1 81.83(4) . 3 ?
F4 Ce1 F1 77.77(8) 17_656 3 ?
F4 Ce1 F1 77.77(8) 2_655 3 ?
F4 Ce1 F1 144.39(6) . 3 ?
F4 Ce1 F1 144.39(6) 16_556 3 ?
F2 Ce1 F1 61.28(7) . 3 ?
F1 Ce1 F1 122.57(14) . 3 ?
F3 Ce1 Ce1 104.84(5) 16_556 2_655 ?
F3 Ce1 Ce1 104.84(5) . 2_655 ?
F4 Ce1 Ce1 33.50(4) 17_656 2_655 ?
F4 Ce1 Ce1 33.50(4) 2_655 2_655 ?
F4 Ce1 Ce1 75.55(6) . 2_655 ?
F4 Ce1 Ce1 75.55(6) 16_556 2_655 ?
F2 Ce1 Ce1 150.0 . 2_655 ?
F1 Ce1 Ce1 148.72(7) . 2_655 ?
F1 Ce1 Ce1 88.72(7) 3 2_655 ?
F3 Ce1 Ce1 104.84(6) 16_556 3_665 ?
F3 Ce1 Ce1 104.84(6) . 3_665 ?
F4 Ce1 Ce1 75.55(6) 17_656 3_665 ?
F4 Ce1 Ce1 75.55(6) 2_655 3_665 ?
F4 Ce1 Ce1 33.50(4) . 3_665 ?
F4 Ce1 Ce1 33.50(4) 16_556 3_665 ?
F2 Ce1 Ce1 150.0 . 3_665 ?
F1 Ce1 Ce1 88.72(7) . 3_665 ?
F1 Ce1 Ce1 148.72(7) 3 3_665 ?
Ce1 Ce1 Ce1 60.0 2_655 3_665 ?
F3 Ce1 Ce1 75.16(6) 16_556 3 ?
F3 Ce1 Ce1 75.16(6) . 3 ?
F4 Ce1 Ce1 104.45(6) 17_656 3 ?
F4 Ce1 Ce1 104.45(6) 2_655 3 ?
F4 Ce1 Ce1 146.50(4) . 3 ?
F4 Ce1 Ce1 146.50(4) 16_556 3 ?
F2 Ce1 Ce1 30.0 . 3 ?
F1 Ce1 Ce1 91.28(7) . 3 ?
F1 Ce1 Ce1 31.28(7) 3 3 ?
Ce1 Ce1 Ce1 120.0 2_655 3 ?
Ce1 Ce1 Ce1 180.0 3_665 3 ?
F4 Cs1 F4 49.29(7) 15 14_565 ?
F4 Cs1 F4 49.29(7) 15 13_665 ?
F4 Cs1 F4 49.29(7) 14_565 13_665 ?
F4 Cs1 F4 124.88(4) 15 . ?
F4 Cs1 F4 124.88(4) 14_565 . ?
F4 Cs1 F4 84.85(6) 13_665 . ?
F4 Cs1 F4 124.88(4) 15 2_665 ?
F4 Cs1 F4 84.85(6) 14_565 2_665 ?
F4 Cs1 F4 124.88(4) 13_665 2_665 ?
F4 Cs1 F4 105.01(5) . 2_665 ?
F4 Cs1 F4 84.85(6) 15 3_565 ?
F4 Cs1 F4 124.88(4) 14_565 3_565 ?
F4 Cs1 F4 124.88(4) 13_665 3_565 ?
F4 Cs1 F4 105.01(5) . 3_565 ?
F4 Cs1 F4 105.01(5) 2_665 3_565 ?
F4 Cs1 F1 120.41(5) 15 3_565 ?
F4 Cs1 F1 120.41(5) 14_565 3_565 ?
F4 Cs1 F1 167.98(6) 13_665 3_565 ?
F4 Cs1 F1 107.17(6) . 3_565 ?
F4 Cs1 F1 52.93(3) 2_665 3_565 ?
F4 Cs1 F1 52.93(3) 3_565 3_565 ?
F4 Cs1 F1 120.41(5) 15 . ?
F4 Cs1 F1 167.98(6) 14_565 . ?
F4 Cs1 F1 120.41(5) 13_665 . ?
F4 Cs1 F1 52.93(3) . . ?
F4 Cs1 F1 107.17(6) 2_665 . ?
F4 Cs1 F1 52.93(3) 3_565 . ?
F1 Cs1 F1 68.93(7) 3_565 . ?
F4 Cs1 F1 167.98(6) 15 2_665 ?
F4 Cs1 F1 120.41(5) 14_565 2_665 ?
F4 Cs1 F1 120.41(5) 13_665 2_665 ?
F4 Cs1 F1 52.93(3) . 2_665 ?
F4 Cs1 F1 52.93(3) 2_665 2_665 ?
F4 Cs1 F1 107.17(6) 3_565 2_665 ?
F1 Cs1 F1 68.93(7) 3_565 2_665 ?
F1 Cs1 F1 68.93(7) . 2_665 ?
F4 Cs1 F3 46.19(3) 15 5_564 ?
F4 Cs1 F3 46.19(3) 14_565 5_564 ?
F4 Cs1 F3 84.53(6) 13_665 5_564 ?
F4 Cs1 F3 169.39(6) . 5_564 ?
F4 Cs1 F3 81.20(4) 2_665 5_564 ?
F4 Cs1 F3 81.20(4) 3_565 5_564 ?
F1 Cs1 F3 83.44(6) 3_565 5_564 ?
F1 Cs1 F3 134.11(2) . 5_564 ?
F1 Cs1 F3 134.11(2) 2_665 5_564 ?
F4 Cs1 F3 46.19(3) 15 6_554 ?
F4 Cs1 F3 84.53(6) 14_565 6_554 ?
F4 Cs1 F3 46.19(3) 13_665 6_554 ?
F4 Cs1 F3 81.20(4) . 6_554 ?
F4 Cs1 F3 169.39(6) 2_665 6_554 ?
F4 Cs1 F3 81.20(4) 3_565 6_554 ?
F1 Cs1 F3 134.11(2) 3_565 6_554 ?
F1 Cs1 F3 83.44(6) . 6_554 ?
F1 Cs1 F3 134.11(2) 2_665 6_554 ?
F3 Cs1 F3 91.43(6) 5_564 6_554 ?
F4 Cs1 F3 84.53(6) 15 4_664 ?
F4 Cs1 F3 46.19(3) 14_565 4_664 ?
F4 Cs1 F3 46.19(3) 13_665 4_664 ?
F4 Cs1 F3 81.20(4) . 4_664 ?
F4 Cs1 F3 81.20(4) 2_665 4_664 ?
F4 Cs1 F3 169.39(6) 3_565 4_664 ?
F1 Cs1 F3 134.11(2) 3_565 4_664 ?
F1 Cs1 F3 134.11(2) . 4_664 ?
F1 Cs1 F3 83.44(6) 2_665 4_664 ?
F3 Cs1 F3 91.43(6) 5_564 4_664 ?
F3 Cs1 F3 91.43(6) 6_554 4_664 ?
Ce1 F1 Ce1 117.44(14) 2 . ?
Ce1 F1 Cs1 109.84(2) 2 16_556 ?
Ce1 F1 Cs1 109.83(2) . 16_556 ?
Ce1 F1 Cs1 109.84(2) 2 . ?
Ce1 F1 Cs1 109.83(2) . . ?
Cs1 F1 Cs1 98.39(9) 16_556 . ?
Ce1 F2 Ce1 120.0 3 2 ?
Ce1 F2 Ce1 120.0 3 . ?
Ce1 F2 Ce1 120.0 2 . ?
Mn1 F3 Ce1 142.39(12) . . ?
Mn1 F3 Cs1 110.57(9) . 4_665 ?
Ce1 F3 Cs1 107.04(8) . 4_665 ?
Ce1 F4 Ce1 113.00(9) 3_665 . ?
Ce1 F4 Cs1 111.11(6) 3_665 13_665 ?
Ce1 F4 Cs1 111.11(6) . 13_665 ?
Ce1 F4 Cs1 112.60(6) 3_665 . ?
Ce1 F4 Cs1 112.60(6) . . ?
Cs1 F4 Cs1 95.15(6) 13_665 . ?
F3 Mn1 F3 89.89(9) . 15_556 ?
F3 Mn1 F3 90.11(9) . 3 ?
F3 Mn1 F3 180.00(11) 15_556 3 ?
F3 Mn1 F3 180.0 . 13_556 ?
F3 Mn1 F3 90.11(9) 15_556 13_556 ?
F3 Mn1 F3 89.89(9) 3 13_556 ?
F3 Mn1 F3 89.89(9) . 14_556 ?
F3 Mn1 F3 90.11(9) 15_556 14_556 ?
F3 Mn1 F3 89.89(9) 3 14_556 ?
F3 Mn1 F3 90.11(9) 13_556 14_556 ?
F3 Mn1 F3 90.11(9) . 2 ?
F3 Mn1 F3 89.89(9) 15_556 2 ?
F3 Mn1 F3 90.11(9) 3 2 ?
F3 Mn1 F3 89.89(9) 13_556 2 ?
F3 Mn1 F3 180.00(11) 14_556 2 ?

_refine_diff_density_max         0.747
_refine_diff_density_min         -0.699
_refine_diff_density_rms         0.099

