# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

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

data_aaa
_database_code_depnum_ccdc_archive 'CCDC 2371443'
loop_
_audit_author_name
_audit_author_address
'Ru-Ling Tang'
;YangZhou University
China
;
_audit_update_record             
;
2024-07-17 deposited with the CCDC.	2024-09-30 downloaded from the CCDC.
;
_audit_creation_date             2023-12-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Ce3 F13, H4 N'
_chemical_formula_sum            'Ce3 H4 F13 N'
_chemical_formula_weight         685.40
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           26
_space_group_name_H-M_alt        'P m c 21'
_space_group_name_Hall           'P 2c -2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y, z+1/2'
'-x, y, z'

_cell_length_a                   7.9167(8)
_cell_length_b                   7.2697(7)
_cell_length_c                   8.3413(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     480.06(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2128
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.476
_cell_measurement_theta_min      2.573
_shelx_estimated_absorpt_T_max   0.332
_shelx_estimated_absorpt_T_min   0.281
_exptl_absorpt_coefficient_mu    14.161
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3946
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1055 before and 0.0484 after correction.
The Ratio of minimum to maximum transmission is 0.5292.
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    4.742
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2327
_diffrn_reflns_point_group_measured_fraction_full 0.912
_diffrn_reflns_point_group_measured_fraction_max 0.885
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.476
_diffrn_reflns_theta_min         2.573
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.679
_reflns_Friedel_fraction_full    0.820
_reflns_Friedel_fraction_max     0.772
_reflns_number_gt                1032
_reflns_number_total             1046
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.757
_refine_diff_density_min         -1.352
_refine_diff_density_rms         0.202
_refine_ls_abs_structure_details 
;
 Flack x determined using 414 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.030(19)
_refine_ls_extinction_coef       0.0299(9)
_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   1.047
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     99
_refine_ls_number_reflns         1046
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0182
_refine_ls_R_factor_gt           0.0178
_refine_ls_restrained_S_all      1.041
_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)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0380
_refine_ls_wR_factor_ref         0.0382
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 N1-H1A = N1-H1C = N1-H1B
 0.85 with sigma of 0.01
 N1-H1C = N1-H1A = N1-H1B
 0.85 with sigma of 0.01
 H1A-H1C
 1.4 with sigma of 0.01
 H1B-H1C
 1.4 with sigma of 0.01
 H1B-H1A
 1.4 with sigma of 0.01
;
_atom_sites_solution_hydrogens   difmap
_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 0.500000 0.89051(5) 0.55706(7) 0.00477(15) Uani 1 2 d S T P . .
Ce2 Ce 0.24757(4) 0.39637(4) 0.39530(10) 0.00458(13) Uani 1 1 d . . . . .
F1 F 0.6946(5) 1.1084(4) 0.5150(5) 0.0125(10) Uani 1 1 d . . . . .
F2 F 0.500000 1.0326(8) 0.7894(7) 0.0147(13) Uani 1 2 d S T P . .
F3 F 0.500000 0.6390(6) 0.7353(8) 0.0101(11) Uani 1 2 d S T P . .
F4 F 0.3289(4) 0.6926(5) 0.4245(4) 0.0118(8) Uani 1 1 d . . . . .
F5 F 0.1993(5) 0.4517(6) 0.6569(5) 0.0118(8) Uani 1 1 d . . . . .
F6 F 0.500000 0.3945(6) 0.5192(6) 0.0122(15) Uani 1 2 d S T P . .
F7 F 0.2396(4) 0.1800(6) 0.2048(6) 0.0117(9) Uani 1 1 d . . . . .
F8 F 0.000000 0.2315(7) 0.4311(6) 0.0105(11) Uani 1 2 d S T P . .
F9 F 0.000000 0.5625(8) 0.4089(8) 0.0110(12) Uani 1 2 d S T P . .
N1 N 0.000000 0.8981(13) 0.2601(15) 0.023(3) Uani 1 2 d DS T P . .
H1A H 0.000000 0.86(2) 0.356(7) 0.10(8) Uiso 1 2 d DS . P . .
H1B H 0.000000 0.808(15) 0.195(15) 0.17(12) Uiso 1 2 d DS . P . .
H1C H 0.084(5) 0.968(7) 0.243(13) 0.31(13) Uiso 1 1 d 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 Ce2 4.0377(8) 2_665 ?
Ce1 Ce2 4.0377(8) 3_565 ?
Ce1 F1 2.237(3) 4_655 ?
Ce1 F1 2.237(4) . ?
Ce1 F2 2.197(6) . ?
Ce1 F2 2.301(6) 2_674 ?
Ce1 F3 2.356(6) . ?
Ce1 F4 2.265(3) . ?
Ce1 F4 2.265(3) 4_655 ?
Ce1 F7 2.455(4) 3_565 ?
Ce1 F7 2.455(4) 2_665 ?
Ce2 Ce2 3.9199(8) 4 ?
Ce2 Ce2 3.9968(8) 4_655 ?
Ce2 F1 2.365(3) 4_645 ?
Ce2 F3 2.417(4) 2_664 ?
Ce2 F4 2.261(4) . ?
Ce2 F5 2.252(4) . ?
Ce2 F5 2.307(4) 3_564 ?
Ce2 F6 2.250(3) . ?
Ce2 F7 2.237(4) . ?
Ce2 F8 2.317(3) . ?
Ce2 F9 2.305(3) . ?
N1 H1A 0.850(10) . ?
N1 H1B 0.851(10) . ?
N1 H1C 0.850(10) . ?
N1 H1C 0.850(10) 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
Ce2 Ce1 Ce2 59.330(17) 2_665 3_565 ?
F1 Ce1 Ce2 144.69(10) 4_655 2_665 ?
F1 Ce1 Ce2 97.73(10) . 2_665 ?
F1 Ce1 Ce2 97.73(10) 4_655 3_565 ?
F1 Ce1 Ce2 144.69(10) . 3_565 ?
F1 Ce1 F1 87.0(2) 4_655 . ?
F1 Ce1 F2 71.10(14) 4_655 2_674 ?
F1 Ce1 F2 71.10(14) . 2_674 ?
F1 Ce1 F3 130.41(12) 4_655 . ?
F1 Ce1 F3 130.41(12) . . ?
F1 Ce1 F4 87.79(14) 4_655 . ?
F1 Ce1 F4 87.79(14) . 4_655 ?
F1 Ce1 F4 141.74(13) 4_655 4_655 ?
F1 Ce1 F4 141.74(13) . . ?
F1 Ce1 F7 69.42(14) 4_655 3_565 ?
F1 Ce1 F7 143.57(14) . 3_565 ?
F1 Ce1 F7 143.56(14) 4_655 2_665 ?
F1 Ce1 F7 69.42(14) . 2_665 ?
F2 Ce1 Ce2 68.06(13) . 2_665 ?
F2 Ce1 Ce2 143.44(8) 2_674 2_665 ?
F2 Ce1 Ce2 68.06(13) . 3_565 ?
F2 Ce1 Ce2 143.44(8) 2_674 3_565 ?
F2 Ce1 F1 78.77(14) . 4_655 ?
F2 Ce1 F1 78.77(14) . . ?
F2 Ce1 F2 137.89(4) . 2_674 ?
F2 Ce1 F3 78.9(2) . . ?
F2 Ce1 F3 143.2(2) 2_674 . ?
F2 Ce1 F4 136.87(12) . 4_655 ?
F2 Ce1 F4 136.87(12) . . ?
F2 Ce1 F7 122.51(11) 2_674 3_565 ?
F2 Ce1 F7 69.85(13) . 3_565 ?
F2 Ce1 F7 69.85(13) . 2_665 ?
F2 Ce1 F7 122.51(11) 2_674 2_665 ?
F3 Ce1 Ce2 32.69(6) . 2_665 ?
F3 Ce1 Ce2 32.69(6) . 3_565 ?
F3 Ce1 F7 61.41(11) . 2_665 ?
F3 Ce1 F7 61.41(11) . 3_565 ?
F4 Ce1 Ce2 73.55(9) . 3_565 ?
F4 Ce1 Ce2 108.00(9) 4_655 3_565 ?
F4 Ce1 Ce2 73.55(9) 4_655 2_665 ?
F4 Ce1 Ce2 108.00(9) . 2_665 ?
F4 Ce1 F2 71.38(14) . 2_674 ?
F4 Ce1 F2 71.38(14) 4_655 2_674 ?
F4 Ce1 F3 79.33(15) . . ?
F4 Ce1 F3 79.33(15) 4_655 . ?
F4 Ce1 F4 73.48(18) . 4_655 ?
F4 Ce1 F7 67.06(13) 4_655 2_665 ?
F4 Ce1 F7 127.91(13) 4_655 3_565 ?
F4 Ce1 F7 127.91(13) . 2_665 ?
F4 Ce1 F7 67.06(13) . 3_565 ?
F7 Ce1 Ce2 87.54(10) 2_665 3_565 ?
F7 Ce1 Ce2 29.08(9) 2_665 2_665 ?
F7 Ce1 Ce2 87.54(10) 3_565 2_665 ?
F7 Ce1 Ce2 29.08(9) 3_565 3_565 ?
F7 Ce1 F7 114.2(2) 2_665 3_565 ?
Ce2 Ce2 Ce1 119.666(9) 4 2_664 ?
Ce2 Ce2 Ce1 60.335(9) 4_655 2_664 ?
Ce2 Ce2 Ce2 180.000(16) 4 4_655 ?
F1 Ce2 Ce1 75.04(9) 4_645 2_664 ?
F1 Ce2 Ce2 101.17(11) 4_645 4 ?
F1 Ce2 Ce2 78.83(11) 4_645 4_655 ?
F1 Ce2 F3 88.79(16) 4_645 2_664 ?
F3 Ce2 Ce1 31.78(11) 2_664 2_664 ?
F3 Ce2 Ce2 34.23(14) 2_664 4_655 ?
F3 Ce2 Ce2 145.77(14) 2_664 4 ?
F4 Ce2 Ce1 115.23(9) . 2_664 ?
F4 Ce2 Ce2 106.55(9) . 4 ?
F4 Ce2 Ce2 73.45(9) . 4_655 ?
F4 Ce2 F1 137.96(14) . 4_645 ?
F4 Ce2 F3 85.72(14) . 2_664 ?
F4 Ce2 F5 71.58(14) . 3_564 ?
F4 Ce2 F8 136.04(15) . . ?
F4 Ce2 F9 74.80(15) . . ?
F5 Ce2 Ce1 74.16(10) 3_564 2_664 ?
F5 Ce2 Ce1 148.59(11) . 2_664 ?
F5 Ce2 Ce2 80.46(10) 3_564 4 ?
F5 Ce2 Ce2 99.54(10) 3_564 4_655 ?
F5 Ce2 Ce2 80.22(10) . 4 ?
F5 Ce2 Ce2 99.78(10) . 4_655 ?
F5 Ce2 F1 77.39(14) . 4_645 ?
F5 Ce2 F1 145.11(14) 3_564 4_645 ?
F5 Ce2 F3 134.00(17) . 2_664 ?
F5 Ce2 F3 73.26(17) 3_564 2_664 ?
F5 Ce2 F4 76.93(14) . . ?
F5 Ce2 F5 136.20(9) . 3_564 ?
F5 Ce2 F8 79.84(16) . . ?
F5 Ce2 F8 102.64(15) 3_564 . ?
F5 Ce2 F9 73.41(19) . . ?
F6 Ce2 Ce1 83.00(12) . 2_664 ?
F6 Ce2 Ce2 152.66(13) . 4 ?
F6 Ce2 Ce2 27.34(13) . 4_655 ?
F6 Ce2 F1 68.19(15) . 4_645 ?
F6 Ce2 F3 61.22(17) . 2_664 ?
F6 Ce2 F4 72.74(14) . . ?
F6 Ce2 F5 72.95(16) . . ?
F6 Ce2 F5 123.10(16) . 3_564 ?
F6 Ce2 F8 133.56(16) . . ?
F6 Ce2 F9 137.39(19) . . ?
F7 Ce2 Ce1 32.25(8) . 2_664 ?
F7 Ce2 Ce2 91.61(8) . 4_655 ?
F7 Ce2 Ce2 88.39(8) . 4 ?
F7 Ce2 F1 71.51(15) . 4_645 ?
F7 Ce2 F3 63.64(15) . 2_664 ?
F7 Ce2 F4 138.96(14) . . ?
F7 Ce2 F5 144.04(16) . . ?
F7 Ce2 F5 73.71(15) . 3_564 ?
F7 Ce2 F6 110.30(14) . . ?
F7 Ce2 F8 72.79(16) . . ?
F7 Ce2 F9 112.30(17) . . ?
F8 Ce2 Ce1 103.98(12) . 2_664 ?
F8 Ce2 Ce2 147.78(11) . 4_655 ?
F8 Ce2 Ce2 32.22(11) . 4 ?
F8 Ce2 F1 69.59(15) . 4_645 ?
F8 Ce2 F3 135.70(17) . 2_664 ?
F9 Ce2 Ce1 136.53(16) . 2_664 ?
F9 Ce2 Ce2 31.75(12) . 4 ?
F9 Ce2 Ce2 148.25(12) . 4_655 ?
F9 Ce2 F1 127.45(16) . 4_645 ?
F9 Ce2 F3 141.8(2) . 2_664 ?
F9 Ce2 F5 69.54(18) . 3_564 ?
F9 Ce2 F8 62.96(17) . . ?
Ce1 F1 Ce2 145.7(2) . 4_665 ?
Ce1 F2 Ce1 166.0(3) . 2_675 ?
Ce1 F3 Ce2 115.53(12) . 3_565 ?
Ce1 F3 Ce2 115.53(12) . 2_665 ?
Ce2 F3 Ce2 111.5(3) 2_665 3_565 ?
Ce2 F4 Ce1 145.92(17) . . ?
Ce2 F5 Ce2 153.23(19) . 3_565 ?
Ce2 F6 Ce2 125.3(3) 4_655 . ?
Ce2 F7 Ce1 118.67(14) . 2_664 ?
Ce2 F8 Ce2 115.6(2) . 4 ?
Ce2 F9 Ce2 116.5(2) . 4 ?
H1A N1 H1B 111(2) . . ?
H1A N1 H1C 111(2) . . ?
H1A N1 H1C 111(2) . 4 ?
H1B N1 H1C 111(2) . . ?
H1B N1 H1C 111(2) . 4 ?
H1C N1 H1C 103(8) . 4 ?

_olex2_submission_special_instructions 'No special instructions were received'
