# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

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

data_mo_I95AAB189_0m_a
_audit_block_doi                 10.5517/ccdc.csd.cc2jlqrm
_database_code_depnum_ccdc_archive 'CCDC 2341701'
loop_
_audit_author_name
_audit_author_address
'Merce Font Bardia'
;Centres Cientifics i Tecnologics de la Universitat de Barcelona (CCiTUB), Universitat de Barcelona
Spain
;
_audit_update_record             
;
2024-03-20 deposited with the CCDC.	2024-05-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H22 Ce F9 O8'
_chemical_formula_sum            'C30 H22 Ce F9 O8'
_chemical_formula_weight         821.59

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

_cell_length_a                   10.8548(16)
_cell_length_b                   13.219(2)
_cell_length_c                   23.317(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3345.6(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    9899
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      30.23

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_F_000             1620
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.221
_exptl_crystal_size_mid          0.093
_exptl_crystal_size_min          0.083
_exptl_absorpt_coefficient_mu    1.457
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5949
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            64433
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.070
_diffrn_reflns_theta_max         30.553
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10201
_reflns_number_gt                8613
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.804
_reflns_Friedel_fraction_max     0.993
_reflns_Friedel_fraction_full    0.997

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL, Mercury 2022.1.0'
_computing_publication_material  
'Bruker SHELXTL, PLATON for Windows Taskbar v1.19'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0806P)²+4.2325P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.02(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         10201
_refine_ls_number_parameters     368
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0527
_refine_ls_wR_factor_ref         0.1523
_refine_ls_wR_factor_gt          0.1414
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.055
_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 0.36603(3) 0.64628(3) 0.48737(2) 0.04303(12) Uani 1 1 d . . . . .
C1 C 0.6604(9) 0.6172(11) 0.3390(6) 0.087(3) Uani 1 1 d . U . . .
O1 O 0.2880(6) 0.6914(6) 0.3927(3) 0.0644(17) Uani 1 1 d . . . . .
O2 O 0.5351(5) 0.6575(6) 0.4165(3) 0.0623(16) Uani 1 1 d . . . . .
C2 C 0.5348(7) 0.6483(8) 0.3627(4) 0.0560(18) Uani 1 1 d . . . . .
O3 O 0.1711(5) 0.5461(5) 0.4718(3) 0.0581(15) Uani 1 1 d . . . . .
F1 F 0.6807(7) 0.5199(8) 0.3478(4) 0.1098(15) Uani 1 1 d . U . . .
F2 F 0.7529(7) 0.6648(8) 0.3630(4) 0.1098(15) Uani 1 1 d . . . . .
F3 F 0.6738(7) 0.6283(8) 0.2832(4) 0.1098(15) Uani 1 1 d . . . . .
C3 C 0.4414(8) 0.6602(8) 0.3239(4) 0.061(2) Uani 1 1 d . . . . .
H3 H 0.457896 0.651085 0.285106 0.073 Uiso 1 1 calc R U . . .
O6 O 0.5395(6) 0.6041(5) 0.5518(3) 0.0621(16) Uani 1 1 d . . . . .
O5 O 0.2920(6) 0.6158(6) 0.5838(3) 0.0620(16) Uani 1 1 d . . . . .
C5 C 0.2214(12) 0.7035(12) 0.2979(5) 0.0857(15) Uani 1 1 d . . . . .
C6 C 0.1022(11) 0.6966(12) 0.3140(5) 0.0857(15) Uani 1 1 d . . . . .
H6 H 0.083193 0.680422 0.351834 0.103 Uiso 1 1 calc R U . . .
C7 C 0.0081(12) 0.7130(12) 0.2752(5) 0.0857(15) Uani 1 1 d . . . . .
H7 H -0.073245 0.703122 0.286377 0.103 Uiso 1 1 calc R U . . .
C8 C 0.0342(11) 0.7444(12) 0.2194(5) 0.0857(15) Uani 1 1 d . . . . .
H8 H -0.029102 0.758607 0.193722 0.103 Uiso 1 1 calc R U . . .
C9 C 0.1544(11) 0.7538(12) 0.2033(5) 0.0857(15) Uani 1 1 d . . . . .
H9 H 0.173786 0.772799 0.165937 0.103 Uiso 1 1 calc R U . . .
C10 C 0.2486(12) 0.7350(12) 0.2427(5) 0.0857(15) Uani 1 1 d . . . . .
H10 H 0.330268 0.743720 0.231775 0.103 Uiso 1 1 calc R U . . .
O4 O 0.4097(7) 0.4741(5) 0.4658(4) 0.079(2) Uani 1 1 d . . . . .
F4 F -0.0060(7) 0.3390(7) 0.4273(5) 0.1167(13) Uani 1 1 d . U . . .
F5 F -0.0253(8) 0.4902(7) 0.3987(5) 0.1167(13) Uani 1 1 d . U . . .
F6 F -0.0512(7) 0.4556(7) 0.4848(5) 0.1167(13) Uani 1 1 d . U . . .
C4 C 0.3187(8) 0.6864(7) 0.3414(4) 0.0555(19) Uani 1 1 d . . . . .
O7 O 0.2123(6) 0.7844(5) 0.5054(4) 0.0723(14) Uani 1 1 d D . . . .
H7A H 0.214(11) 0.837(4) 0.489(4) 0.087 Uiso 1 1 d D U . . .
H7B H 0.168(10) 0.791(8) 0.533(3) 0.087 Uiso 1 1 d D U . . .
O8 O 0.4631(6) 0.8187(5) 0.5071(4) 0.0723(14) Uani 1 1 d D . . . .
H8A H 0.474(10) 0.844(9) 0.476(2) 0.087 Uiso 1 1 d D U . . .
H8B H 0.521(6) 0.830(9) 0.527(3) 0.087 Uiso 1 1 d D U . . .
F7 F 0.6882(11) 0.4341(14) 0.5777(8) 0.191(4) Uani 1 1 d . U . . .
F8 F 0.6826(11) 0.4719(12) 0.6611(8) 0.191(4) Uani 1 1 d . U . . .
F9 F 0.7571(11) 0.5613(13) 0.6018(8) 0.191(4) Uani 1 1 d . U . . .
C11 C 0.0163(11) 0.4342(13) 0.4407(10) 0.1124(16) Uani 1 1 d . U . . .
C14 C 0.3643(9) 0.3959(6) 0.4451(4) 0.0560(18) Uani 1 1 d . . . . .
C13 C 0.2356(8) 0.3849(7) 0.4381(4) 0.059(2) Uani 1 1 d . . . . .
H13 H 0.205690 0.324208 0.423588 0.070 Uiso 1 1 calc R U . . .
C12 C 0.1534(8) 0.4591(6) 0.4516(4) 0.0524(18) Uani 1 1 d . . . . .
C16 C 0.4143(13) 0.2307(8) 0.3969(7) 0.091(4) Uani 1 1 d . . . . .
H16 H 0.333022 0.225091 0.384709 0.109 Uiso 1 1 calc R U . . .
C15 C 0.4503(10) 0.3139(7) 0.4293(5) 0.063(2) Uani 1 1 d . . . . .
C17 C 0.4993(16) 0.1554(11) 0.3826(9) 0.118(6) Uani 1 1 d . . . . .
H17 H 0.474864 0.100295 0.360519 0.141 Uiso 1 1 calc R U . . .
C19 C 0.6569(12) 0.2470(10) 0.4329(6) 0.087(4) Uani 1 1 d . . . . .
H19 H 0.738344 0.252508 0.444880 0.105 Uiso 1 1 calc R U . . .
C20 C 0.5739(10) 0.3217(8) 0.4464(5) 0.068(3) Uani 1 1 d . . . . .
H20 H 0.599920 0.378058 0.466966 0.082 Uiso 1 1 calc R U . . .
C21 C 0.659(2) 0.509(3) 0.6112(15) 0.191(4) Uani 1 1 d . U . . .
C22 C 0.5392(9) 0.5553(7) 0.5988(5) 0.065(2) Uani 1 1 d . . . . .
C23 C 0.4481(11) 0.5410(9) 0.6381(5) 0.071(3) Uani 1 1 d . . . . .
H23 H 0.465858 0.505258 0.671405 0.085 Uiso 1 1 calc R U . . .
C24 C 0.3286(9) 0.5781(7) 0.6301(4) 0.057(2) Uani 1 1 d . . . . .
C25 C 0.2394(10) 0.5785(7) 0.6802(4) 0.061(2) Uani 1 1 d . . . . .
C26 C 0.1145(10) 0.5897(7) 0.6686(5) 0.067(2) Uani 1 1 d . . . . .
H26 H 0.088096 0.593841 0.630698 0.081 Uiso 1 1 calc R U . . .
C27 C 0.0296(13) 0.5946(10) 0.7120(6) 0.086(4) Uani 1 1 d . . . . .
H27 H -0.053577 0.603789 0.703888 0.104 Uiso 1 1 calc R U . . .
C28 C 0.0703(19) 0.5855(12) 0.7689(7) 0.108(6) Uani 1 1 d . . . . .
H28 H 0.014054 0.589756 0.798938 0.130 Uiso 1 1 calc R U . . .
C29 C 0.1922(19) 0.5706(13) 0.7803(6) 0.105(5) Uani 1 1 d . . . . .
H29 H 0.218182 0.561696 0.817999 0.126 Uiso 1 1 calc R U . . .
C30 C 0.2775(13) 0.5685(10) 0.7363(5) 0.080(3) Uani 1 1 d . . . . .
H30 H 0.360763 0.560374 0.744522 0.096 Uiso 1 1 calc R U . . .
C18 C 0.6196(15) 0.1630(10) 0.4013(9) 0.116(6) Uani 1 1 d . . . . .
H18 H 0.675752 0.112050 0.392826 0.140 Uiso 1 1 calc R U . . .


_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 O4 2.378(6) . ?
Ce1 O5 2.422(7) . ?
Ce1 O1 2.437(7) . ?
Ce1 O6 2.473(7) . ?
Ce1 O2 2.474(6) . ?
Ce1 O7 2.509(6) . ?
Ce1 O3 2.523(6) . ?
Ce1 O8 2.553(7) . ?
C1 F2 1.312(13) . ?
C1 F3 1.317(16) . ?
C1 F1 1.321(17) . ?
C1 C2 1.529(12) . ?
O1 C4 1.245(11) . ?
O2 C2 1.260(11) . ?
C2 C3 1.368(13) . ?
O3 C12 1.257(10) . ?
C3 C4 1.435(12) . ?
O6 C22 1.271(13) . ?
O5 C24 1.252(11) . ?
C5 C6 1.350(18) . ?
C5 C10 1.384(17) . ?
C5 C4 1.482(15) . ?
C6 C7 1.383(17) . ?
C7 C8 1.395(17) . ?
C8 C9 1.364(17) . ?
C9 C10 1.397(16) . ?
O4 C14 1.243(10) . ?
F4 C11 1.319(18) . ?
F5 C11 1.31(2) . ?
F6 C11 1.30(2) . ?
F7 C21 1.30(4) . ?
F8 C21 1.29(3) . ?
F9 C21 1.28(3) . ?
C11 C12 1.545(14) . ?
C14 C13 1.413(14) . ?
C14 C15 1.477(13) . ?
C13 C12 1.362(13) . ?
C16 C15 1.391(15) . ?
C16 C17 1.398(17) . ?
C15 C20 1.403(16) . ?
C17 C18 1.38(2) . ?
C19 C20 1.373(14) . ?
C19 C18 1.39(2) . ?
C21 C22 1.47(2) . ?
C22 C23 1.362(16) . ?
C23 C24 1.399(15) . ?
C24 C25 1.518(13) . ?
C25 C30 1.377(16) . ?
C25 C26 1.391(15) . ?
C26 C27 1.370(15) . ?
C27 C28 1.40(2) . ?
C28 C29 1.36(3) . ?
C29 C30 1.38(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
O4 Ce1 O5 95.9(3) . . ?
O4 Ce1 O1 96.4(3) . . ?
O5 Ce1 O1 140.0(2) . . ?
O4 Ce1 O6 76.2(3) . . ?
O5 Ce1 O6 69.6(2) . . ?
O1 Ce1 O6 150.4(2) . . ?
O4 Ce1 O2 76.6(3) . . ?
O5 Ce1 O2 151.2(2) . . ?
O1 Ce1 O2 68.8(2) . . ?
O6 Ce1 O2 81.6(2) . . ?
O4 Ce1 O7 149.8(2) . . ?
O5 Ce1 O7 75.2(3) . . ?
O1 Ce1 O7 75.1(3) . . ?
O6 Ce1 O7 124.6(3) . . ?
O2 Ce1 O7 124.2(3) . . ?
O4 Ce1 O3 68.6(2) . . ?
O5 Ce1 O3 76.6(2) . . ?
O1 Ce1 O3 72.9(2) . . ?
O6 Ce1 O3 127.5(2) . . ?
O2 Ce1 O3 123.9(2) . . ?
O7 Ce1 O3 81.3(2) . . ?
O4 Ce1 O8 144.1(2) . . ?
O5 Ce1 O8 96.8(3) . . ?
O1 Ce1 O8 95.1(3) . . ?
O6 Ce1 O8 77.1(3) . . ?
O2 Ce1 O8 76.2(2) . . ?
O7 Ce1 O8 66.1(2) . . ?
O3 Ce1 O8 147.2(2) . . ?
F2 C1 F3 106.6(11) . . ?
F2 C1 F1 105.8(12) . . ?
F3 C1 F1 104.1(9) . . ?
F2 C1 C2 113.5(8) . . ?
F3 C1 C2 115.3(11) . . ?
F1 C1 C2 110.8(11) . . ?
C4 O1 Ce1 139.9(6) . . ?
C2 O2 Ce1 131.1(5) . . ?
O2 C2 C3 130.5(8) . . ?
O2 C2 C1 112.6(8) . . ?
C3 C2 C1 116.9(9) . . ?
C12 O3 Ce1 131.4(5) . . ?
C2 C3 C4 121.8(8) . . ?
C22 O6 Ce1 129.5(6) . . ?
C24 O5 Ce1 139.5(6) . . ?
C6 C5 C10 118.9(12) . . ?
C6 C5 C4 118.8(11) . . ?
C10 C5 C4 122.0(11) . . ?
C5 C6 C7 121.0(12) . . ?
C6 C7 C8 120.5(12) . . ?
C9 C8 C7 118.6(11) . . ?
C8 C9 C10 120.2(12) . . ?
C5 C10 C9 120.6(12) . . ?
C14 O4 Ce1 143.0(7) . . ?
O1 C4 C3 122.3(9) . . ?
O1 C4 C5 117.3(9) . . ?
C3 C4 C5 120.3(9) . . ?
F6 C11 F5 106.0(12) . . ?
F6 C11 F4 107.0(15) . . ?
F5 C11 F4 107.5(15) . . ?
F6 C11 C12 111.6(13) . . ?
F5 C11 C12 109.6(14) . . ?
F4 C11 C12 114.8(11) . . ?
O4 C14 C13 121.5(9) . . ?
O4 C14 C15 117.1(9) . . ?
C13 C14 C15 121.4(8) . . ?
C12 C13 C14 123.1(8) . . ?
O3 C12 C13 130.2(8) . . ?
O3 C12 C11 113.8(9) . . ?
C13 C12 C11 116.1(9) . . ?
C15 C16 C17 120.5(14) . . ?
C16 C15 C20 118.7(10) . . ?
C16 C15 C14 122.6(10) . . ?
C20 C15 C14 118.7(9) . . ?
C18 C17 C16 119.8(15) . . ?
C20 C19 C18 120.2(13) . . ?
C19 C20 C15 120.6(11) . . ?
F9 C21 F8 101(2) . . ?
F9 C21 F7 96(2) . . ?
F8 C21 F7 102(2) . . ?
F9 C21 C22 119(2) . . ?
F8 C21 C22 121(2) . . ?
F7 C21 C22 114(2) . . ?
O6 C22 C23 130.7(9) . . ?
O6 C22 C21 112.2(16) . . ?
C23 C22 C21 117.1(16) . . ?
C22 C23 C24 122.4(9) . . ?
O5 C24 C23 123.2(9) . . ?
O5 C24 C25 117.4(9) . . ?
C23 C24 C25 119.3(9) . . ?
C30 C25 C26 119.3(10) . . ?
C30 C25 C24 122.6(11) . . ?
C26 C25 C24 118.1(9) . . ?
C27 C26 C25 121.1(12) . . ?
C26 C27 C28 118.9(15) . . ?
C29 C28 C27 120.1(14) . . ?
C28 C29 C30 120.5(15) . . ?
C25 C30 C29 120.1(14) . . ?
C17 C18 C19 120.1(12) . . ?

_refine_diff_density_max         1.113
_refine_diff_density_min         -0.898
_refine_diff_density_rms         0.110

####################################################################### 
# 
# 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_I95ZB3A_0m_a
_audit_block_doi                 10.5517/ccdc.csd.cc2fxrty
_database_code_depnum_ccdc_archive 'CCDC 2261971'
loop_
_audit_author_name
_audit_author_address
'Merce Font Bardia'
;Centre Cientific i Tecnologic de la Universitat de Barcelona (CCiTUB), Universitat de Barcelona
Spain
;
_audit_update_record             
;
2023-05-10 deposited with the CCDC.	2024-05-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H22 Ce F9 O8'
_chemical_formula_sum            'C30 H22 Ce F9 O8'
_chemical_formula_weight         821.59

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

_cell_length_a                   10.8091(3)
_cell_length_b                   14.0772(5)
_cell_length_c                   21.0790(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3207.42(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9173
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      26.27

_exptl_crystal_description       prism
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_F_000             1620
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    1.519
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6182
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27043
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.117
_diffrn_reflns_theta_max         27.900
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7621
_reflns_number_gt                7001
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.784
_reflns_Friedel_fraction_max     0.988
_reflns_Friedel_fraction_full    0.997

_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL, ORTEP-3 for Windows v2014.1'
_computing_publication_material  
'Bruker SHELXTL, PLATON for Windows Taskbar v1.19'
_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)+(0.0169P)²+1.6324P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2864 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.007(7)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7621
_refine_ls_number_parameters     445
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0307
_refine_ls_wR_factor_ref         0.0633
_refine_ls_wR_factor_gt          0.0599
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.085
_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
CE40 Ce 0.60647(2) 0.65277(2) 0.48221(2) 0.01404(6) Uani 1 1 d . . . . .
F31 F 0.3022(3) 0.5811(3) 0.3052(2) 0.0446(10) Uani 1 1 d . . . . .
F32 F 0.2244(3) 0.7053(3) 0.34830(16) 0.0355(9) Uani 1 1 d . . . . .
F33 F 0.3036(3) 0.7135(3) 0.25537(15) 0.0405(10) Uani 1 1 d . . . . .
F34 F 1.0290(3) 0.5032(2) 0.41392(18) 0.0326(8) Uani 1 1 d . . . . .
F35 F 1.0180(3) 0.4894(2) 0.51519(19) 0.0321(7) Uani 1 1 d . . . . .
F36 F 0.9995(3) 0.3656(2) 0.45599(17) 0.0328(8) Uani 1 1 d . . . . .
F37 F 0.2706(3) 0.4354(2) 0.56395(19) 0.0388(9) Uani 1 1 d . . . . .
F38 F 0.2812(3) 0.4622(3) 0.66378(18) 0.0528(12) Uani 1 1 d . . . . .
F39 F 0.2079(3) 0.5679(2) 0.60161(17) 0.0343(8) Uani 1 1 d . . . . .
O1 O 0.4432(3) 0.6794(2) 0.40321(16) 0.0193(8) Uani 1 1 d . . . . .
O2 O 0.6920(3) 0.7156(3) 0.38436(16) 0.0200(8) Uani 1 1 d . . . . .
O3 O 0.8055(3) 0.5657(2) 0.46428(16) 0.0195(8) Uani 1 1 d . . . . .
O4 O 0.5697(3) 0.4933(2) 0.44818(18) 0.0232(8) Uani 1 1 d . . . . .
O5 O 0.4300(3) 0.5988(2) 0.54747(17) 0.0203(8) Uani 1 1 d . . . . .
O6 O 0.6758(3) 0.6023(3) 0.58510(17) 0.0221(8) Uani 1 1 d . . . . .
O7 O 0.5079(3) 0.8037(3) 0.5240(3) 0.0324(10) Uani 1 1 d D . . . .
H7A H 0.441(2) 0.827(3) 0.528(3) 0.039 Uiso 1 1 d D U . . .
H7B H 0.560(3) 0.843(3) 0.530(3) 0.039 Uiso 1 1 d D U . . .
O8 O 0.7588(3) 0.7818(2) 0.50991(18) 0.0199(8) Uani 1 1 d D . . . .
H8A H 0.779(5) 0.824(3) 0.4869(17) 0.024 Uiso 1 1 d D U . . .
H8B H 0.791(5) 0.788(3) 0.5436(12) 0.024 Uiso 1 1 d D U . . .
C1 C 0.3181(5) 0.6749(4) 0.3119(2) 0.0225(12) Uani 1 1 d . . . . .
C2 C 0.4428(5) 0.6954(3) 0.3438(2) 0.0168(10) Uani 1 1 d . . . . .
C3 C 0.5391(5) 0.7237(4) 0.3053(2) 0.0193(11) Uani 1 1 d . . . . .
H3 H 0.522826 0.735956 0.261745 0.023 Uiso 1 1 calc R U . . .
C4 C 0.6621(5) 0.7354(3) 0.3283(2) 0.0173(10) Uani 1 1 d . . . . .
C5 C 0.7604(5) 0.7702(4) 0.2853(2) 0.0189(11) Uani 1 1 d . . . . .
C6 C 0.7368(5) 0.8222(4) 0.2308(2) 0.0245(12) Uani 1 1 d . . . . .
H6 H 0.653593 0.835814 0.219435 0.029 Uiso 1 1 calc R U . . .
C7 C 0.8319(5) 0.8548(5) 0.1926(2) 0.0292(12) Uani 1 1 d . . . . .
H7 H 0.814185 0.893090 0.156662 0.035 Uiso 1 1 calc R U . . .
C8 C 0.9532(6) 0.8312(5) 0.2072(3) 0.0324(15) Uani 1 1 d . . . . .
H8 H 1.018622 0.850962 0.180182 0.039 Uiso 1 1 calc R U . . .
C9 C 0.9786(6) 0.7789(5) 0.2611(3) 0.0368(16) Uani 1 1 d . . . . .
H9 H 1.061797 0.763313 0.271322 0.044 Uiso 1 1 calc R U . . .
C10 C 0.8839(6) 0.7491(4) 0.3001(2) 0.0286(12) Uani 1 1 d . . . . .
H10 H 0.902374 0.713935 0.337349 0.034 Uiso 1 1 calc R U . . .
C11 C 0.9701(5) 0.4570(4) 0.4607(3) 0.0237(12) Uani 1 1 d . . . . .
C12 C 0.8304(5) 0.4777(4) 0.4576(2) 0.0176(11) Uani 1 1 d . . . . .
C13 C 0.7517(5) 0.4028(4) 0.4469(3) 0.0201(11) Uani 1 1 d . . . . .
H13 H 0.785632 0.340737 0.443789 0.024 Uiso 1 1 calc R U . . .
C14 C 0.6218(5) 0.4141(3) 0.4403(2) 0.0189(10) Uani 1 1 d . . . . .
C15 C 0.5427(5) 0.3318(3) 0.4241(2) 0.0193(11) Uani 1 1 d . . . . .
C16 C 0.4178(5) 0.3355(4) 0.4409(2) 0.0234(11) Uani 1 1 d . . . . .
H16 H 0.386484 0.389791 0.462391 0.028 Uiso 1 1 calc R U . . .
C17 C 0.3398(5) 0.2612(4) 0.4267(3) 0.0288(13) Uani 1 1 d . . . . .
H17 H 0.255405 0.264116 0.439231 0.035 Uiso 1 1 calc R U . . .
C18 C 0.3829(6) 0.1828(4) 0.3945(3) 0.0300(13) Uani 1 1 d . . . . .
H18 H 0.328430 0.131943 0.384507 0.036 Uiso 1 1 calc R U . . .
C19 C 0.5074(5) 0.1785(4) 0.3767(3) 0.0284(13) Uani 1 1 d . . . . .
H19 H 0.537733 0.124843 0.354256 0.034 Uiso 1 1 calc R U . . .
C20 C 0.5860(5) 0.2523(3) 0.3917(2) 0.0237(12) Uani 1 1 d . . . . .
H20 H 0.670669 0.248759 0.379859 0.028 Uiso 1 1 calc R U . . .
C21 C 0.2950(5) 0.5018(4) 0.6067(3) 0.0245(12) Uani 1 1 d . . . . .
C22 C 0.4252(5) 0.5437(4) 0.5959(2) 0.0204(11) Uani 1 1 d . . . . .
C23 C 0.5173(5) 0.5187(4) 0.6370(3) 0.0236(12) Uani 1 1 d . . . . .
H23 H 0.498748 0.475211 0.670184 0.028 Uiso 1 1 calc R U . . .
C24 C 0.6405(5) 0.5551(4) 0.6323(2) 0.0185(11) Uani 1 1 d . . . . .
C25 C 0.7315(5) 0.5374(4) 0.6839(2) 0.0185(11) Uani 1 1 d . . . . .
C26 C 0.6966(5) 0.5057(4) 0.7443(3) 0.0234(12) Uani 1 1 d . . . . .
H26 H 0.612237 0.491999 0.752909 0.028 Uiso 1 1 calc R U . . .
C27 C 0.7841(6) 0.4943(4) 0.7913(3) 0.0273(14) Uani 1 1 d . . . . .
H27 H 0.759456 0.473596 0.832321 0.033 Uiso 1 1 calc R U . . .
C28 C 0.9083(6) 0.5131(4) 0.7790(2) 0.0254(12) Uani 1 1 d . . . . .
H28 H 0.968259 0.505969 0.811578 0.030 Uiso 1 1 calc R U . . .
C29 C 0.9439(5) 0.5424(4) 0.7189(3) 0.0244(12) Uani 1 1 d . . . . .
H29 H 1.028801 0.553327 0.709803 0.029 Uiso 1 1 calc R U . . .
C30 C 0.8555(5) 0.5556(4) 0.6719(3) 0.0212(11) Uani 1 1 d . . . . .
H30 H 0.880206 0.577366 0.631166 0.025 Uiso 1 1 calc R U . . .


_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
CE40 O4 2.390(4) . ?
CE40 O6 2.402(3) . ?
CE40 O2 2.427(3) . ?
CE40 O1 2.455(3) . ?
CE40 O5 2.471(3) . ?
CE40 O3 2.505(3) . ?
CE40 O8 2.521(3) . ?
CE40 O7 2.535(4) . ?
F31 C1 1.340(6) . ?
F32 C1 1.340(6) . ?
F33 C1 1.319(6) . ?
F34 C11 1.342(6) . ?
F35 C11 1.338(6) . ?
F36 C11 1.330(6) . ?
F37 C21 1.325(6) . ?
F38 C21 1.335(6) . ?
F39 C21 1.328(6) . ?
O1 C2 1.273(6) . ?
O2 C4 1.256(6) . ?
O3 C12 1.276(6) . ?
O4 C14 1.260(6) . ?
O5 C22 1.284(6) . ?
O6 C24 1.255(6) . ?
O7 H7A 0.799(14) . ?
O7 H7B 0.801(14) . ?
O8 H8A 0.798(13) . ?
O8 H8B 0.795(13) . ?
C1 C2 1.533(7) . ?
C2 C3 1.379(7) . ?
C3 C4 1.425(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.481(7) . ?
C5 C6 1.385(7) . ?
C5 C10 1.403(8) . ?
C6 C7 1.383(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.387(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.381(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.378(8) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.539(7) . ?
C12 C13 1.373(7) . ?
C13 C14 1.420(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.480(7) . ?
C15 C20 1.393(7) . ?
C15 C16 1.397(7) . ?
C16 C17 1.377(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.378(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.399(9) . ?
C18 H18 0.9500 . ?
C19 C20 1.379(7) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.543(7) . ?
C22 C23 1.366(7) . ?
C23 C24 1.431(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.488(7) . ?
C25 C30 1.388(7) . ?
C25 C26 1.401(7) . ?
C26 C27 1.379(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.393(8) . ?
C27 H27 0.9500 . ?
C28 C29 1.387(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.388(7) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?

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
O4 CE40 O6 92.58(13) . . ?
O4 CE40 O2 98.66(13) . . ?
O6 CE40 O2 139.13(12) . . ?
O4 CE40 O1 79.64(12) . . ?
O6 CE40 O1 151.86(12) . . ?
O2 CE40 O1 69.01(12) . . ?
O4 CE40 O5 75.53(12) . . ?
O6 CE40 O5 69.36(12) . . ?
O2 CE40 O5 151.51(12) . . ?
O1 CE40 O5 82.50(11) . . ?
O4 CE40 O3 68.77(11) . . ?
O6 CE40 O3 73.94(12) . . ?
O2 CE40 O3 73.92(12) . . ?
O1 CE40 O3 126.14(11) . . ?
O5 CE40 O3 126.62(11) . . ?
O4 CE40 O8 148.79(12) . . ?
O6 CE40 O8 78.48(12) . . ?
O2 CE40 O8 71.67(12) . . ?
O1 CE40 O8 121.11(12) . . ?
O5 CE40 O8 126.63(12) . . ?
O3 CE40 O8 80.03(12) . . ?
O4 CE40 O7 145.25(11) . . ?
O6 CE40 O7 93.74(15) . . ?
O2 CE40 O7 98.63(14) . . ?
O1 CE40 O7 78.79(13) . . ?
O5 CE40 O7 74.90(13) . . ?
O3 CE40 O7 145.46(11) . . ?
O8 CE40 O7 65.79(12) . . ?
C2 O1 CE40 134.2(3) . . ?
C4 O2 CE40 141.4(3) . . ?
C12 O3 CE40 132.3(3) . . ?
C14 O4 CE40 142.7(3) . . ?
C22 O5 CE40 131.3(3) . . ?
C24 O6 CE40 141.0(3) . . ?
CE40 O7 H7A 140(4) . . ?
CE40 O7 H7B 110(4) . . ?
H7A O7 H7B 109(2) . . ?
CE40 O8 H8A 125(3) . . ?
CE40 O8 H8B 125(3) . . ?
H8A O8 H8B 110(2) . . ?
F33 C1 F31 107.2(5) . . ?
F33 C1 F32 107.2(4) . . ?
F31 C1 F32 106.1(4) . . ?
F33 C1 C2 115.0(4) . . ?
F31 C1 C2 110.2(4) . . ?
F32 C1 C2 110.7(4) . . ?
O1 C2 C3 128.9(5) . . ?
O1 C2 C1 113.6(4) . . ?
C3 C2 C1 117.4(4) . . ?
C2 C3 C4 122.5(5) . . ?
C2 C3 H3 118.8 . . ?
C4 C3 H3 118.8 . . ?
O2 C4 C3 122.4(5) . . ?
O2 C4 C5 117.7(5) . . ?
C3 C4 C5 119.9(4) . . ?
C6 C5 C10 118.1(5) . . ?
C6 C5 C4 123.4(5) . . ?
C10 C5 C4 118.4(5) . . ?
C7 C6 C5 121.4(5) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C6 C7 C8 119.6(5) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 H7 120.2 . . ?
C9 C8 C7 119.9(5) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C10 C9 C8 120.3(6) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C9 C10 C5 120.7(5) . . ?
C9 C10 H10 119.7 . . ?
C5 C10 H10 119.7 . . ?
F36 C11 F35 107.6(5) . . ?
F36 C11 F34 107.4(4) . . ?
F35 C11 F34 106.4(4) . . ?
F36 C11 C12 114.4(5) . . ?
F35 C11 C12 110.6(5) . . ?
F34 C11 C12 110.0(5) . . ?
O3 C12 C13 129.2(5) . . ?
O3 C12 C11 112.7(4) . . ?
C13 C12 C11 118.1(5) . . ?
C12 C13 C14 122.9(5) . . ?
C12 C13 H13 118.5 . . ?
C14 C13 H13 118.5 . . ?
O4 C14 C13 121.9(5) . . ?
O4 C14 C15 117.7(5) . . ?
C13 C14 C15 120.4(4) . . ?
C20 C15 C16 118.6(5) . . ?
C20 C15 C14 123.3(5) . . ?
C16 C15 C14 118.1(4) . . ?
C17 C16 C15 120.6(5) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C18 120.6(6) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C17 C18 C19 119.5(5) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C20 C19 C18 120.0(5) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C15 120.7(5) . . ?
C19 C20 H20 119.6 . . ?
C15 C20 H20 119.6 . . ?
F37 C21 F39 107.4(4) . . ?
F37 C21 F38 107.2(5) . . ?
F39 C21 F38 106.6(5) . . ?
F37 C21 C22 110.6(4) . . ?
F39 C21 C22 111.5(4) . . ?
F38 C21 C22 113.2(4) . . ?
O5 C22 C23 129.2(5) . . ?
O5 C22 C21 112.6(4) . . ?
C23 C22 C21 118.2(5) . . ?
C22 C23 C24 122.7(5) . . ?
C22 C23 H23 118.6 . . ?
C24 C23 H23 118.6 . . ?
O6 C24 C23 121.9(5) . . ?
O6 C24 C25 117.9(4) . . ?
C23 C24 C25 120.2(5) . . ?
C30 C25 C26 118.9(5) . . ?
C30 C25 C24 118.3(5) . . ?
C26 C25 C24 122.7(5) . . ?
C27 C26 C25 120.4(5) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C26 C27 C28 120.3(5) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C29 C28 C27 119.6(5) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C28 C29 C30 120.0(5) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 C25 120.7(5) . . ?
C29 C30 H30 119.7 . . ?
C25 C30 H30 119.7 . . ?

_refine_diff_density_max         0.951
_refine_diff_density_min         -0.864
_refine_diff_density_rms         0.095

####################################################################### 
# 
# 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_I95ZB20_0m_a
_audit_block_doi                 10.5517/ccdc.csd.cc2fxrrw
_database_code_depnum_ccdc_archive 'CCDC 2261969'
loop_
_audit_author_name
_audit_author_address
'Merce Font Bardia'
;Centre Cientific i Tecnologic de la Universitat de Barcelona (CCiTUB), Universitat de Barcelona
Spain
;
_audit_update_record             
;
2023-05-10 deposited with the CCDC.	2024-05-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C45 H29 Ce F9 N3 O6'
_chemical_formula_sum            'C45 H29 Ce F9 N3 O6'
_chemical_formula_weight         1018.83

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           78
_space_group_name_H-M_alt        'P 43'
_space_group_name_Hall           'P 4cw'

_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'
'-x, -y, z+1/2'
'-y, x, z+3/4'
'y, -x, z+1/4'

_cell_length_a                   10.5626(6)
_cell_length_b                   10.5626(6)
_cell_length_c                   38.185(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4260.3(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9909
_cell_measurement_theta_min      2.73
_cell_measurement_theta_max      30.53

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_F_000             2028
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    1.160
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6346
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32577
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_theta_min         1.928
_diffrn_reflns_theta_max         30.553
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             12708
_reflns_number_gt                12396
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.973
_reflns_Friedel_fraction_max     0.985
_reflns_Friedel_fraction_full    0.995

_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL, ORTEP-3 for Windows v2014.1'
_computing_publication_material  
'Bruker SHELXTL, PLATON for Windows Taskbar v1.19'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+1.6155P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.009(9)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         12708
_refine_ls_number_parameters     578
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0264
_refine_ls_R_factor_gt           0.0253
_refine_ls_wR_factor_ref         0.0542
_refine_ls_wR_factor_gt          0.0537
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_restrained_S_all      1.145
_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 0.84255(2) 0.66724(2) 0.50652(2) 0.01609(4) Uani 1 1 d . . . . .
F1 F 1.1866(3) 0.9198(3) 0.60402(7) 0.0592(8) Uani 1 1 d . . . . .
F2 F 1.0967(3) 1.0273(2) 0.56397(8) 0.0557(8) Uani 1 1 d . . . . .
F3 F 0.9862(3) 0.9502(3) 0.60508(8) 0.0709(10) Uani 1 1 d . . . . .
F4 F 1.2334(3) 0.8633(3) 0.43242(12) 0.0918(14) Uani 1 1 d . . . . .
F5 F 1.2180(3) 0.9340(4) 0.48340(10) 0.0831(12) Uani 1 1 d . . . . .
F6 F 1.1628(2) 1.0480(2) 0.43986(9) 0.0545(8) Uani 1 1 d . . . . .
F7 F 0.5790(3) 1.0194(2) 0.55037(8) 0.0540(7) Uani 1 1 d . . . . .
F8 F 0.4949(3) 0.8813(3) 0.58329(6) 0.0602(8) Uani 1 1 d . . . . .
F9 F 0.3904(2) 0.9556(3) 0.54018(7) 0.0523(7) Uani 1 1 d . . . . .
O1 O 1.0407(2) 0.5693(2) 0.52596(6) 0.0207(4) Uani 1 1 d . . . . .
O2 O 0.9503(2) 0.8082(2) 0.54803(6) 0.0254(5) Uani 1 1 d . . . . .
O3 O 1.0218(2) 0.7781(2) 0.47496(6) 0.0242(5) Uani 1 1 d . . . . .
O4 O 0.7636(2) 0.8156(2) 0.46079(6) 0.0239(5) Uani 1 1 d . . . . .
O5 O 0.6795(2) 0.7988(2) 0.53271(6) 0.0233(5) Uani 1 1 d . . . . .
O6 O 0.6317(2) 0.5937(2) 0.48811(6) 0.0197(4) Uani 1 1 d . . . . .
N1 N 0.8712(2) 0.5249(3) 0.44871(7) 0.0210(5) Uani 1 1 d . . . . .
N2 N 0.8234(2) 0.4117(2) 0.51255(7) 0.0195(5) Uani 1 1 d . . . . .
N3 N 0.7870(3) 0.5631(3) 0.56865(7) 0.0225(5) Uani 1 1 d . . . . .
C1 C 1.0839(4) 0.9255(4) 0.58404(10) 0.0346(8) Uani 1 1 d . . . . .
C2 C 1.0582(3) 0.8059(3) 0.56214(8) 0.0225(6) Uani 1 1 d . . . . .
C3 C 1.1511(3) 0.7140(3) 0.56140(8) 0.0228(6) Uani 1 1 d . . . . .
H3 H 1.227990 0.729453 0.573566 0.027 Uiso 1 1 calc R U . . .
C4 C 1.1370(3) 0.5980(3) 0.54338(7) 0.0183(6) Uani 1 1 d . . . . .
C5 C 1.2399(3) 0.5000(3) 0.54522(8) 0.0205(6) Uani 1 1 d . . . . .
C6 C 1.3531(3) 0.5197(4) 0.56320(9) 0.0280(7) Uani 1 1 d . . . . .
H6 H 1.366898 0.596699 0.575486 0.034 Uiso 1 1 calc R U . . .
C7 C 1.4450(4) 0.4268(5) 0.56304(12) 0.0410(10) Uani 1 1 d . . . . .
H7 H 1.522191 0.440949 0.575204 0.049 Uiso 1 1 calc R U . . .
C8 C 1.4273(4) 0.3148(4) 0.54575(11) 0.0413(10) Uani 1 1 d . . . . .
H8 H 1.492009 0.252284 0.545815 0.050 Uiso 1 1 calc R U . . .
C9 C 1.3142(4) 0.2926(4) 0.52804(11) 0.0370(9) Uani 1 1 d . . . . .
H9 H 1.300819 0.214695 0.516190 0.044 Uiso 1 1 calc R U . . .
C10 C 1.2210(3) 0.3856(3) 0.52784(8) 0.0257(7) Uani 1 1 d . . . . .
H10 H 1.143815 0.371029 0.515749 0.031 Uiso 1 1 calc R U . . .
C11 C 1.1605(4) 0.9329(4) 0.45320(12) 0.0352(8) Uani 1 1 d . . . . .
C12 C 1.0280(3) 0.8747(3) 0.45586(8) 0.0213(6) Uani 1 1 d . . . . .
C13 C 0.9328(3) 0.9349(3) 0.43722(8) 0.0200(6) Uani 1 1 d . . . . .
H13 H 0.955153 1.001281 0.421614 0.024 Uiso 1 1 calc R U . . .
C14 C 0.8036(3) 0.9012(3) 0.44054(7) 0.0181(5) Uani 1 1 d . . . . .
C15 C 0.7079(3) 0.9723(3) 0.41966(8) 0.0188(6) Uani 1 1 d . . . . .
C16 C 0.7379(3) 1.0246(3) 0.38710(8) 0.0238(6) Uani 1 1 d . . . . .
H16 H 0.821619 1.018310 0.378191 0.029 Uiso 1 1 calc R U . . .
C17 C 0.6448(4) 1.0857(3) 0.36780(9) 0.0278(7) Uani 1 1 d . . . . .
H17 H 0.664522 1.119956 0.345458 0.033 Uiso 1 1 calc R U . . .
C18 C 0.5236(4) 1.0969(4) 0.38096(9) 0.0315(8) Uani 1 1 d . . . . .
H18 H 0.460150 1.138892 0.367668 0.038 Uiso 1 1 calc R U . . .
C19 C 0.4942(3) 1.0471(4) 0.41354(10) 0.0303(7) Uani 1 1 d . . . . .
H19 H 0.411351 1.056889 0.422805 0.036 Uiso 1 1 calc R U . . .
C20 C 0.5851(3) 0.9834(3) 0.43253(8) 0.0253(7) Uani 1 1 d . . . . .
H20 H 0.563859 0.946958 0.454496 0.030 Uiso 1 1 calc R U . . .
C21 C 0.5053(4) 0.9183(4) 0.54975(10) 0.0325(8) Uani 1 1 d . . . . .
C22 C 0.5617(3) 0.8120(3) 0.52751(8) 0.0204(6) Uani 1 1 d . . . . .
C23 C 0.4803(3) 0.7430(3) 0.50683(9) 0.0218(5) Uani 1 1 d . . . . .
H23 H 0.394365 0.768955 0.505251 0.026 Uiso 1 1 calc R U . . .
C24 C 0.5198(3) 0.6344(3) 0.48773(7) 0.0169(5) Uani 1 1 d . . . . .
C25 C 0.4269(3) 0.5624(3) 0.46567(8) 0.0206(6) Uani 1 1 d . . . . .
C26 C 0.2984(3) 0.5922(3) 0.46452(8) 0.0232(6) Uani 1 1 d . . . . .
H26 H 0.266653 0.660402 0.478142 0.028 Uiso 1 1 calc R U . . .
C27 C 0.2163(4) 0.5223(4) 0.44346(10) 0.0321(8) Uani 1 1 d . . . . .
H27 H 0.128789 0.542857 0.442918 0.039 Uiso 1 1 calc R U . . .
C28 C 0.2611(4) 0.4242(4) 0.42355(12) 0.0421(10) Uani 1 1 d . . . . .
H28 H 0.204594 0.376606 0.409368 0.050 Uiso 1 1 calc R U . . .
C29 C 0.3891(4) 0.3942(5) 0.42407(13) 0.0494(12) Uani 1 1 d . . . . .
H29 H 0.420509 0.327378 0.409875 0.059 Uiso 1 1 calc R U . . .
C30 C 0.4714(4) 0.4623(4) 0.44543(11) 0.0343(8) Uani 1 1 d . . . . .
H30 H 0.558530 0.440297 0.446199 0.041 Uiso 1 1 calc R U . . .
C31 C 0.8798(3) 0.5822(4) 0.41750(9) 0.0268(7) Uani 1 1 d . . . . .
H31 H 0.899436 0.669923 0.416832 0.032 Uiso 1 1 calc R U . . .
C32 C 0.8612(4) 0.5187(4) 0.38617(9) 0.0365(9) Uani 1 1 d . . . . .
H32 H 0.870615 0.561879 0.364494 0.044 Uiso 1 1 calc R U . . .
C33 C 0.8292(5) 0.3933(4) 0.38679(10) 0.0461(11) Uani 1 1 d . . . . .
H33 H 0.812786 0.348943 0.365625 0.055 Uiso 1 1 calc R U . . .
C34 C 0.8210(5) 0.3315(4) 0.41900(10) 0.0400(10) Uani 1 1 d . . . . .
H34 H 0.799577 0.244304 0.420239 0.048 Uiso 1 1 calc R U . . .
C35 C 0.8451(3) 0.4013(3) 0.44951(9) 0.0243(7) Uani 1 1 d . . . . .
C36 C 0.8429(3) 0.3377(3) 0.48422(9) 0.0257(7) Uani 1 1 d . . . . .
C37 C 0.8597(5) 0.2074(4) 0.48699(11) 0.0409(10) Uani 1 1 d . . . . .
H37 H 0.872210 0.157611 0.466554 0.049 Uiso 1 1 calc R U . . .
C38 C 0.8582(5) 0.1508(4) 0.51958(11) 0.0455(11) Uani 1 1 d . . . . .
H38 H 0.871694 0.062281 0.521965 0.055 Uiso 1 1 calc R U . . .
C39 C 0.8367(4) 0.2251(4) 0.54845(10) 0.0342(8) Uani 1 1 d . . . . .
H39 H 0.834898 0.188422 0.571166 0.041 Uiso 1 1 calc R U . . .
C40 C 0.8175(3) 0.3551(3) 0.54418(9) 0.0229(6) Uani 1 1 d . . . . .
C41 C 0.7869(3) 0.4374(3) 0.57433(8) 0.0217(6) Uani 1 1 d . . . . .
C42 C 0.7550(3) 0.3858(4) 0.60696(9) 0.0291(7) Uani 1 1 d . . . . .
H42 H 0.756490 0.296786 0.610480 0.035 Uiso 1 1 calc R U . . .
C43 C 0.7216(4) 0.4655(4) 0.63375(9) 0.0357(9) Uani 1 1 d . . . . .
H43 H 0.699497 0.432087 0.656029 0.043 Uiso 1 1 calc R U . . .
C44 C 0.7202(4) 0.5943(4) 0.62812(9) 0.0363(9) Uani 1 1 d . . . . .
H44 H 0.696435 0.651067 0.646258 0.044 Uiso 1 1 calc R U . . .
C45 C 0.7544(4) 0.6390(4) 0.59527(9) 0.0295(8) Uani 1 1 d . . . . .
H45 H 0.754709 0.727881 0.591473 0.035 Uiso 1 1 calc R U . . .


_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 O5 2.428(2) . ?
CE1 O1 2.450(2) . ?
CE1 O2 2.454(2) . ?
CE1 O6 2.461(2) . ?
CE1 O4 2.490(2) . ?
CE1 O3 2.532(2) . ?
CE1 N3 2.680(3) . ?
CE1 N1 2.688(3) . ?
CE1 N2 2.717(3) . ?
F1 C1 1.328(5) . ?
F2 C1 1.327(5) . ?
F3 C1 1.334(5) . ?
F4 C11 1.328(5) . ?
F5 C11 1.304(5) . ?
F6 C11 1.318(5) . ?
F7 C21 1.322(5) . ?
F8 C21 1.344(5) . ?
F9 C21 1.327(4) . ?
O1 C4 1.252(4) . ?
O2 C2 1.261(4) . ?
O3 C12 1.256(4) . ?
O4 C14 1.262(4) . ?
O5 C22 1.269(4) . ?
O6 C24 1.258(4) . ?
N1 C35 1.334(5) . ?
N1 C31 1.340(4) . ?
N2 C40 1.349(4) . ?
N2 C36 1.350(4) . ?
N3 C45 1.339(4) . ?
N3 C41 1.346(4) . ?
C1 C2 1.539(5) . ?
C2 C3 1.381(5) . ?
C3 C4 1.414(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.503(4) . ?
C5 C10 1.393(5) . ?
C5 C6 1.394(5) . ?
C6 C7 1.381(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.368(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.393(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.390(5) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.531(5) . ?
C12 C13 1.386(4) . ?
C13 C14 1.416(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.490(4) . ?
C15 C20 1.392(5) . ?
C15 C16 1.397(4) . ?
C16 C17 1.388(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.380(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.386(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.378(5) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.529(5) . ?
C22 C23 1.376(5) . ?
C23 C24 1.422(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.501(4) . ?
C25 C30 1.391(5) . ?
C25 C26 1.394(4) . ?
C26 C27 1.394(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.370(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.389(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.392(5) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.385(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.368(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.395(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.402(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.486(5) . ?
C36 C37 1.392(5) . ?
C37 C38 1.381(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.372(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.398(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.478(5) . ?
C41 C42 1.401(5) . ?
C42 C43 1.371(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.378(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.388(5) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?

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
O5 CE1 O1 136.28(7) . . ?
O5 CE1 O2 73.48(8) . . ?
O1 CE1 O2 70.39(8) . . ?
O5 CE1 O6 69.93(7) . . ?
O1 CE1 O6 136.57(8) . . ?
O2 CE1 O6 142.71(7) . . ?
O5 CE1 O4 72.02(8) . . ?
O1 CE1 O4 139.84(8) . . ?
O2 CE1 O4 103.09(8) . . ?
O6 CE1 O4 72.27(7) . . ?
O5 CE1 O3 117.50(8) . . ?
O1 CE1 O3 72.58(7) . . ?
O2 CE1 O3 71.34(8) . . ?
O6 CE1 O3 133.38(7) . . ?
O4 CE1 O3 68.00(7) . . ?
O5 CE1 N3 73.44(8) . . ?
O1 CE1 N3 75.25(8) . . ?
O2 CE1 N3 77.21(9) . . ?
O6 CE1 N3 85.72(8) . . ?
O4 CE1 N3 143.69(8) . . ?
O3 CE1 N3 140.80(8) . . ?
O5 CE1 N1 137.59(8) . . ?
O1 CE1 N1 85.20(8) . . ?
O2 CE1 N1 144.82(8) . . ?
O6 CE1 N1 71.99(8) . . ?
O4 CE1 N1 79.27(8) . . ?
O3 CE1 N1 77.49(8) . . ?
N3 CE1 N1 121.48(9) . . ?
O5 CE1 N2 118.75(8) . . ?
O1 CE1 N2 67.57(8) . . ?
O2 CE1 N2 125.63(8) . . ?
O6 CE1 N2 69.08(7) . . ?
O4 CE1 N2 131.28(8) . . ?
O3 CE1 N2 123.76(8) . . ?
N3 CE1 N2 60.07(8) . . ?
N1 CE1 N2 61.45(8) . . ?
C4 O1 CE1 138.8(2) . . ?
C2 O2 CE1 133.1(2) . . ?
C12 O3 CE1 133.7(2) . . ?
C14 O4 CE1 140.2(2) . . ?
C22 O5 CE1 134.0(2) . . ?
C24 O6 CE1 138.2(2) . . ?
C35 N1 C31 118.5(3) . . ?
C35 N1 CE1 120.3(2) . . ?
C31 N1 CE1 119.0(2) . . ?
C40 N2 C36 117.9(3) . . ?
C40 N2 CE1 121.3(2) . . ?
C36 N2 CE1 119.7(2) . . ?
C45 N3 C41 117.9(3) . . ?
C45 N3 CE1 118.9(2) . . ?
C41 N3 CE1 123.2(2) . . ?
F2 C1 F1 106.6(3) . . ?
F2 C1 F3 105.6(4) . . ?
F1 C1 F3 107.2(3) . . ?
F2 C1 C2 111.6(3) . . ?
F1 C1 C2 114.8(3) . . ?
F3 C1 C2 110.6(3) . . ?
O2 C2 C3 130.3(3) . . ?
O2 C2 C1 112.1(3) . . ?
C3 C2 C1 117.6(3) . . ?
C2 C3 C4 123.0(3) . . ?
C2 C3 H3 118.5 . . ?
C4 C3 H3 118.5 . . ?
O1 C4 C3 123.6(3) . . ?
O1 C4 C5 116.5(3) . . ?
C3 C4 C5 119.9(3) . . ?
C10 C5 C6 119.1(3) . . ?
C10 C5 C4 118.1(3) . . ?
C6 C5 C4 122.7(3) . . ?
C7 C6 C5 119.7(4) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C8 C7 C6 121.4(4) . . ?
C8 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
C7 C8 C9 119.8(4) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C10 C9 C8 119.4(4) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C9 C10 C5 120.6(4) . . ?
C9 C10 H10 119.7 . . ?
C5 C10 H10 119.7 . . ?
F5 C11 F6 109.0(4) . . ?
F5 C11 F4 105.3(4) . . ?
F6 C11 F4 105.6(4) . . ?
F5 C11 C12 111.8(3) . . ?
F6 C11 C12 114.4(3) . . ?
F4 C11 C12 110.3(3) . . ?
O3 C12 C13 129.2(3) . . ?
O3 C12 C11 114.4(3) . . ?
C13 C12 C11 116.4(3) . . ?
C12 C13 C14 122.5(3) . . ?
C12 C13 H13 118.7 . . ?
C14 C13 H13 118.7 . . ?
O4 C14 C13 123.9(3) . . ?
O4 C14 C15 117.5(3) . . ?
C13 C14 C15 118.6(3) . . ?
C20 C15 C16 119.5(3) . . ?
C20 C15 C14 119.1(3) . . ?
C16 C15 C14 121.4(3) . . ?
C17 C16 C15 119.7(3) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C18 C17 C16 120.3(3) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 120.1(3) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C20 C19 C18 120.1(3) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C15 120.3(3) . . ?
C19 C20 H20 119.8 . . ?
C15 C20 H20 119.8 . . ?
F7 C21 F9 107.7(3) . . ?
F7 C21 F8 105.4(3) . . ?
F9 C21 F8 105.9(3) . . ?
F7 C21 C22 112.0(3) . . ?
F9 C21 C22 114.9(3) . . ?
F8 C21 C22 110.4(3) . . ?
O5 C22 C23 130.2(3) . . ?
O5 C22 C21 112.1(3) . . ?
C23 C22 C21 117.7(3) . . ?
C22 C23 C24 122.6(3) . . ?
C22 C23 H23 118.7 . . ?
C24 C23 H23 118.7 . . ?
O6 C24 C23 123.1(3) . . ?
O6 C24 C25 116.6(3) . . ?
C23 C24 C25 120.3(3) . . ?
C30 C25 C26 118.9(3) . . ?
C30 C25 C24 118.4(3) . . ?
C26 C25 C24 122.7(3) . . ?
C25 C26 C27 120.3(3) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C28 C27 C26 120.4(4) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C27 C28 C29 120.1(4) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 C30 119.9(4) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C25 C30 C29 120.5(4) . . ?
C25 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
N1 C31 C32 122.7(4) . . ?
N1 C31 H31 118.7 . . ?
C32 C31 H31 118.7 . . ?
C33 C32 C31 119.3(4) . . ?
C33 C32 H32 120.4 . . ?
C31 C32 H32 120.4 . . ?
C32 C33 C34 118.9(4) . . ?
C32 C33 H33 120.5 . . ?
C34 C33 H33 120.5 . . ?
C33 C34 C35 118.4(4) . . ?
C33 C34 H34 120.8 . . ?
C35 C34 H34 120.8 . . ?
N1 C35 C34 122.2(3) . . ?
N1 C35 C36 117.7(3) . . ?
C34 C35 C36 120.1(3) . . ?
N2 C36 C37 122.1(3) . . ?
N2 C36 C35 117.1(3) . . ?
C37 C36 C35 120.8(3) . . ?
C38 C37 C36 119.7(4) . . ?
C38 C37 H37 120.2 . . ?
C36 C37 H37 120.2 . . ?
C39 C38 C37 118.6(3) . . ?
C39 C38 H38 120.7 . . ?
C37 C38 H38 120.7 . . ?
C38 C39 C40 119.5(3) . . ?
C38 C39 H39 120.3 . . ?
C40 C39 H39 120.3 . . ?
N2 C40 C39 122.2(3) . . ?
N2 C40 C41 116.5(3) . . ?
C39 C40 C41 121.2(3) . . ?
N3 C41 C42 121.8(3) . . ?
N3 C41 C40 117.0(3) . . ?
C42 C41 C40 121.1(3) . . ?
C43 C42 C41 119.1(4) . . ?
C43 C42 H42 120.4 . . ?
C41 C42 H42 120.4 . . ?
C42 C43 C44 119.5(3) . . ?
C42 C43 H43 120.2 . . ?
C44 C43 H43 120.2 . . ?
C43 C44 C45 118.3(4) . . ?
C43 C44 H44 120.8 . . ?
C45 C44 H44 120.8 . . ?
N3 C45 C44 123.3(4) . . ?
N3 C45 H45 118.3 . . ?
C44 C45 H45 118.3 . . ?

_refine_diff_density_max         0.552
_refine_diff_density_min         -1.005
_refine_diff_density_rms         0.060

####################################################################### 
# 
# 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_I95ZB131_0m_a
_audit_block_doi                 10.5517/ccdc.csd.cc2fxrsx
_database_code_depnum_ccdc_archive 'CCDC 2261970'
loop_
_audit_author_name
_audit_author_address
'Merce Font Bardia'
;Centre Cientific i Tecnologic de la Universitat de Barcelona (CCiTUB), Universitat de Barcelona
Spain
;
_audit_update_record             
;
2023-05-10 deposited with the CCDC.	2024-05-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C57 H41 Ce F9 N3 O7'
_chemical_formula_sum            'C57 H41 Ce F9 N3 O7'
_chemical_formula_weight         1191.05

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   15.4985(6)
_cell_length_b                   17.0389(7)
_cell_length_c                   20.7744(9)
_cell_angle_alpha                90
_cell_angle_beta                 107.757(2)
_cell_angle_gamma                90
_cell_volume                     5224.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9850
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      30.51

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_F_000             2396
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.959
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6246
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            98595
_diffrn_reflns_av_unetI/netI     0.0489
_diffrn_reflns_av_R_equivalents  0.0648
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.100
_diffrn_reflns_theta_max         30.566
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             15958
_reflns_number_gt                11966
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL, Mercury 2020.2.0'
_computing_publication_material  
'Bruker SHELXTL, PLATON for Windows Taskbar v1.19'
_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)+(0.0475P)²+41.1951P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15958
_refine_ls_number_parameters     672
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0941
_refine_ls_R_factor_gt           0.0612
_refine_ls_wR_factor_ref         0.1660
_refine_ls_wR_factor_gt          0.1392
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.002
_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 0.72267(2) 0.63557(2) 0.28973(2) 0.01613(7) Uani 1 1 d . . . . .
N1 N 0.6715(3) 0.5020(2) 0.34027(19) 0.0203(7) Uani 1 1 d . . . . .
N2 N 0.7593(2) 0.6192(2) 0.42473(18) 0.0170(7) Uani 1 1 d . . . . .
C3 C 0.8497(4) 0.4718(3) 0.2820(3) 0.0350(12) Uani 1 1 d . . . . .
H3 H 0.833924 0.480597 0.234707 0.042 Uiso 1 1 calc R U . . .
C9 C 0.6320(3) 0.5571(3) 0.1302(2) 0.0208(8) Uani 1 1 d . . . . .
C11 C 0.6095(3) 0.6257(3) 0.0938(2) 0.0225(9) Uani 1 1 d . . . . .
H11 H 0.589915 0.623163 0.045881 0.027 Uiso 1 1 calc R U . . .
F11 F 1.1069(3) 0.7097(3) 0.3881(2) 0.0691(7) Uani 1 1 d . U . . .
F10 F 1.0285(3) 0.6730(3) 0.4495(2) 0.0691(7) Uani 1 1 d . U . . .
F12 F 1.0182(3) 0.7881(3) 0.4156(2) 0.0691(7) Uani 1 1 d . U . . .
C12 C 0.6145(3) 0.7006(3) 0.1258(2) 0.0197(8) Uani 1 1 d . . . . .
C13 C 0.5935(3) 0.7731(3) 0.0843(2) 0.0213(8) Uani 1 1 d . . . . .
F13 F 0.6484(3) 0.9058(2) 0.4174(3) 0.0583(6) Uani 1 1 d . U . . .
F14 F 0.5903(3) 0.9415(2) 0.3180(3) 0.0583(6) Uani 1 1 d . U . . .
F15 F 0.7335(3) 0.9171(2) 0.3564(2) 0.0583(6) Uani 1 1 d . U . . .
C14 C 0.5824(3) 0.8433(3) 0.1158(3) 0.0257(9) Uani 1 1 d . . . . .
H14 H 0.584718 0.842638 0.161996 0.031 Uiso 1 1 calc R U . . .
C15 C 0.5681(4) 0.9134(3) 0.0809(3) 0.0308(11) Uani 1 1 d . . . . .
H15 H 0.560186 0.960659 0.102749 0.037 Uiso 1 1 calc R U . . .
C16 C 0.5653(4) 0.9142(3) 0.0131(3) 0.0301(10) Uani 1 1 d . . . . .
H16 H 0.556743 0.962369 -0.010989 0.036 Uiso 1 1 calc R U . . .
F16 F 0.5638(3) 0.4322(2) 0.1069(2) 0.0500(10) Uani 1 1 d . . . . .
C18 C 0.5887(3) 0.7752(3) 0.0160(3) 0.0268(10) Uani 1 1 d . . . . .
H18 H 0.594991 0.728121 -0.006633 0.032 Uiso 1 1 calc R U . . .
F18 F 0.7021(3) 0.4417(2) 0.10782(19) 0.0470(9) Uani 1 1 d . . . . .
O1 O 0.6613(2) 0.54711(19) 0.19379(16) 0.0236(7) Uani 1 1 d . . . . .
O2 O 0.6364(2) 0.70912(19) 0.18865(16) 0.0227(6) Uani 1 1 d . . . . .
O3 O 0.8158(2) 0.65159(19) 0.21064(16) 0.0223(6) Uani 1 1 d . . . . .
O4 O 0.8720(2) 0.69504(19) 0.34601(17) 0.0215(6) Uani 1 1 d . . . . .
O5 O 0.7015(2) 0.76907(18) 0.32956(17) 0.0211(6) Uani 1 1 d . . . . .
O6 O 0.5671(2) 0.65060(18) 0.29760(16) 0.0210(6) Uani 1 1 d . . . . .
O7 O 0.8406(2) 0.5269(2) 0.31723(19) 0.0268(7) Uani 1 1 d . . . . .
C17 C 0.5748(4) 0.8462(3) -0.0189(3) 0.0287(10) Uani 1 1 d . . . . .
H17 H 0.571847 0.847288 -0.065211 0.034 Uiso 1 1 calc R U . . .
F17 F 0.5957(2) 0.48767(19) 0.02441(16) 0.0362(7) Uani 1 1 d . . . . .
C22 C 0.9668(3) 0.6750(3) 0.2757(2) 0.0219(8) Uani 1 1 d . . . . .
H22 H 1.028139 0.675005 0.275883 0.026 Uiso 1 1 calc R U . . .
C21 C 0.9474(3) 0.6930(2) 0.3347(2) 0.0195(8) Uani 1 1 d . . . . .
C23 C 0.8974(3) 0.6565(3) 0.2146(2) 0.0190(8) Uani 1 1 d . . . . .
C24 C 0.9220(3) 0.6415(3) 0.1510(2) 0.0236(9) Uani 1 1 d . . . . .
C25 C 1.0102(4) 0.6523(4) 0.1471(3) 0.0369(13) Uani 1 1 d . . . . .
H25 H 1.056677 0.670732 0.185444 0.044 Uiso 1 1 calc R U . . .
C26 C 1.0296(5) 0.6360(5) 0.0874(3) 0.0509(17) Uani 1 1 d . . . . .
H26 H 1.089125 0.644001 0.084974 0.061 Uiso 1 1 calc R U . . .
C27 C 0.9635(5) 0.6087(4) 0.0324(3) 0.0497(17) Uani 1 1 d . . . . .
H27 H 0.977295 0.596633 -0.007977 0.060 Uiso 1 1 calc R U . . .
C28 C 0.8762(5) 0.5985(4) 0.0355(3) 0.0438(15) Uani 1 1 d . . . . .
H28 H 0.830068 0.580116 -0.003147 0.053 Uiso 1 1 calc R U . . .
C29 C 0.8557(4) 0.6149(3) 0.0946(3) 0.0325(11) Uani 1 1 d . . . . .
H29 H 0.795599 0.607741 0.096273 0.039 Uiso 1 1 calc R U . . .
C30 C 0.5172(3) 0.7034(3) 0.3097(2) 0.0187(8) Uani 1 1 d . . . . .
C31 C 0.5464(3) 0.7820(3) 0.3256(2) 0.0221(9) Uani 1 1 d . . . . .
H31 H 0.503478 0.819434 0.330671 0.026 Uiso 1 1 calc R U . . .
C32 C 0.6338(3) 0.8068(2) 0.3339(2) 0.0184(8) Uani 1 1 d . . . . .
C34 C 0.4230(3) 0.6810(3) 0.3073(2) 0.0210(8) Uani 1 1 d . . . . .
C35 C 0.3867(3) 0.6113(3) 0.2747(3) 0.0280(10) Uani 1 1 d . . . . .
H35 H 0.422325 0.578950 0.255507 0.034 Uiso 1 1 calc R U . . .
C36 C 0.2986(4) 0.5890(4) 0.2701(3) 0.0374(12) Uani 1 1 d . . . . .
H36 H 0.273717 0.542231 0.246980 0.045 Uiso 1 1 calc R U . . .
C37 C 0.2474(3) 0.6353(4) 0.2993(3) 0.0339(12) Uani 1 1 d . . . . .
H37 H 0.186990 0.620463 0.295836 0.041 Uiso 1 1 calc R U . . .
C38 C 0.2840(4) 0.7033(3) 0.3338(3) 0.0348(12) Uani 1 1 d . . . . .
H38 H 0.249417 0.733896 0.355291 0.042 Uiso 1 1 calc R U . . .
C39 C 0.3705(4) 0.7264(3) 0.3369(3) 0.0292(10) Uani 1 1 d . . . . .
H39 H 0.394543 0.773776 0.359481 0.035 Uiso 1 1 calc R U . . .
C40 C 0.6327(3) 0.4432(3) 0.2994(2) 0.0246(9) Uani 1 1 d . . . . .
H40 H 0.605394 0.454560 0.252824 0.030 Uiso 1 1 calc R U . . .
C41 C 0.6300(3) 0.3662(3) 0.3209(2) 0.0252(9) Uani 1 1 d . . . . .
H41 H 0.603877 0.326267 0.288996 0.030 Uiso 1 1 calc R U . . .
C42 C 0.6652(3) 0.3475(3) 0.3886(2) 0.0201(8) Uani 1 1 d . . . . .
C43 C 0.6969(3) 0.4109(2) 0.4346(2) 0.0191(8) Uani 1 1 d . . . . .
C44 C 0.7037(3) 0.4860(2) 0.4077(2) 0.0184(8) Uani 1 1 d . . . . .
C45 C 0.7195(3) 0.4025(3) 0.5062(2) 0.0227(9) Uani 1 1 d . . . . .
H45 H 0.708735 0.353704 0.524594 0.027 Uiso 1 1 calc R U . . .
C46 C 0.7562(3) 0.4628(3) 0.5488(2) 0.0222(9) Uani 1 1 d . . . . .
H46 H 0.769177 0.455801 0.596151 0.027 Uiso 1 1 calc R U . . .
C47 C 0.7754(3) 0.5366(2) 0.5233(2) 0.0200(8) Uani 1 1 d . . . . .
C48 C 0.7473(3) 0.5488(2) 0.4526(2) 0.0184(8) Uani 1 1 d . . . . .
C49 C 0.7980(3) 0.6769(3) 0.4657(2) 0.0216(8) Uani 1 1 d . . . . .
H49 H 0.806428 0.725740 0.446432 0.026 Uiso 1 1 calc R U . . .
C50 C 0.8270(3) 0.6699(3) 0.5356(2) 0.0219(8) Uani 1 1 d . . . . .
H50 H 0.853211 0.713781 0.562780 0.026 Uiso 1 1 calc R U . . .
C51 C 0.8181(3) 0.5992(3) 0.5661(2) 0.0198(8) Uani 1 1 d . . . . .
C52 C 0.6741(3) 0.2642(3) 0.4103(2) 0.0212(8) Uani 1 1 d . . . . .
C53 C 0.6062(3) 0.2094(3) 0.3795(3) 0.0245(9) Uani 1 1 d . . . . .
H53 H 0.551708 0.226758 0.347370 0.029 Uiso 1 1 calc R U . . .
C54 C 0.6180(4) 0.1306(3) 0.3955(3) 0.0297(10) Uani 1 1 d . . . . .
H54 H 0.571674 0.094027 0.374402 0.036 Uiso 1 1 calc R U . . .
C55 C 0.6975(4) 0.1048(3) 0.4424(3) 0.0314(11) Uani 1 1 d . . . . .
H55 H 0.705433 0.050605 0.453359 0.038 Uiso 1 1 calc R U . . .
C56 C 0.7653(4) 0.1575(3) 0.4732(3) 0.0298(10) Uani 1 1 d . . . . .
H56 H 0.819624 0.139642 0.505137 0.036 Uiso 1 1 calc R U . . .
C57 C 0.7537(3) 0.2369(3) 0.4572(2) 0.0240(9) Uani 1 1 d . . . . .
H57 H 0.800442 0.272939 0.478439 0.029 Uiso 1 1 calc R U . . .
C58 C 0.8502(3) 0.5911(2) 0.6411(2) 0.0193(8) Uani 1 1 d . . . . .
C59 C 0.9094(3) 0.5309(3) 0.6721(2) 0.0233(9) Uani 1 1 d . . . . .
H59 H 0.930635 0.495016 0.645418 0.028 Uiso 1 1 calc R U . . .
C60 C 0.9372(4) 0.5234(3) 0.7420(3) 0.0277(10) Uani 1 1 d . . . . .
H60 H 0.977966 0.482700 0.762954 0.033 Uiso 1 1 calc R U . . .
C61 C 0.9055(4) 0.5753(3) 0.7814(3) 0.0299(10) Uani 1 1 d . . . . .
H61 H 0.923466 0.569306 0.829166 0.036 Uiso 1 1 calc R U . . .
C62 C 0.8480(3) 0.6356(3) 0.7509(2) 0.0261(9) Uani 1 1 d . . . . .
H62 H 0.826994 0.671527 0.777790 0.031 Uiso 1 1 calc R U . . .
C63 C 0.8209(3) 0.6439(3) 0.6813(2) 0.0220(8) Uani 1 1 d . . . . .
H63 H 0.781943 0.685881 0.660739 0.026 Uiso 1 1 calc R U . . .
C90 C 1.0260(5) 0.7159(6) 0.3955(4) 0.0668(8) Uani 1 1 d . U . . .
C91 C 0.6525(5) 0.8932(3) 0.3527(5) 0.0547(7) Uani 1 1 d . U . . .
C92 C 0.6233(4) 0.4799(3) 0.0916(3) 0.0281(10) Uani 1 1 d . . . . .
C93 C 0.9050(5) 0.3826(5) 0.3739(5) 0.067(3) Uani 1 1 d . . . . .
H93A H 0.899648 0.429378 0.399791 0.081 Uiso 1 1 calc R U . . .
H93B H 0.967776 0.363953 0.388615 0.081 Uiso 1 1 calc R U . . .
H93C H 0.865037 0.341301 0.381386 0.081 Uiso 1 1 calc R U . . .
N95 N 0.8795(4) 0.4014(3) 0.3042(3) 0.0466(14) Uani 1 1 d . . . . .
C94 C 0.8934(6) 0.3420(4) 0.2570(6) 0.075(3) Uani 1 1 d . . . . .
H94A H 0.873044 0.362833 0.210834 0.112 Uiso 1 1 calc R U . . .
H94B H 0.858517 0.294735 0.259568 0.112 Uiso 1 1 calc R U . . .
H94C H 0.957907 0.328682 0.269055 0.112 Uiso 1 1 calc R U . . .


_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 O1 2.448(3) . ?
Ce1 O2 2.461(3) . ?
Ce1 O4 2.470(3) . ?
Ce1 O5 2.476(3) . ?
Ce1 O6 2.479(3) . ?
Ce1 O3 2.511(3) . ?
Ce1 O7 2.541(3) . ?
Ce1 N2 2.701(3) . ?
Ce1 N1 2.724(4) . ?
N1 C40 1.332(6) . ?
N1 C44 1.364(6) . ?
N2 C49 1.319(6) . ?
N2 C48 1.369(5) . ?
C3 O7 1.224(6) . ?
C3 N95 1.317(7) . ?
C3 H3 0.9500 . ?
C9 O1 1.271(5) . ?
C9 C11 1.377(6) . ?
C9 C92 1.526(6) . ?
C11 C12 1.429(6) . ?
C11 H11 0.9500 . ?
F11 C90 1.312(9) . ?
F10 C90 1.330(10) . ?
F12 C90 1.317(10) . ?
C12 O2 1.254(5) . ?
C12 C13 1.485(6) . ?
C13 C18 1.398(7) . ?
C13 C14 1.398(7) . ?
F13 C91 1.382(9) . ?
F14 C91 1.304(9) . ?
F15 C91 1.299(8) . ?
C14 C15 1.380(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.396(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.366(8) . ?
C16 H16 0.9500 . ?
F16 C92 1.339(6) . ?
C18 C17 1.392(7) . ?
C18 H18 0.9500 . ?
F18 C92 1.333(6) . ?
O3 C23 1.245(5) . ?
O4 C21 1.261(5) . ?
O5 C32 1.257(5) . ?
O6 C30 1.261(5) . ?
C17 H17 0.9500 . ?
F17 C92 1.335(6) . ?
C22 C21 1.381(6) . ?
C22 C23 1.427(6) . ?
C22 H22 0.9500 . ?
C21 C90 1.514(8) . ?
C23 C24 1.504(6) . ?
C24 C29 1.378(7) . ?
C24 C25 1.405(7) . ?
C25 C26 1.390(8) . ?
C25 H25 0.9500 . ?
C26 C27 1.363(10) . ?
C26 H26 0.9500 . ?
C27 C28 1.384(9) . ?
C27 H27 0.9500 . ?
C28 C29 1.389(7) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.420(6) . ?
C30 C34 1.496(6) . ?
C31 C32 1.378(6) . ?
C31 H31 0.9500 . ?
C32 C91 1.529(7) . ?
C34 C39 1.394(7) . ?
C34 C35 1.398(7) . ?
C35 C36 1.392(7) . ?
C35 H35 0.9500 . ?
C36 C37 1.383(8) . ?
C36 H36 0.9500 . ?
C37 C38 1.390(9) . ?
C37 H37 0.9500 . ?
C38 C39 1.381(7) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C41 1.392(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.381(6) . ?
C41 H41 0.9500 . ?
C42 C43 1.426(6) . ?
C42 C52 1.483(6) . ?
C43 C44 1.414(6) . ?
C43 C45 1.428(6) . ?
C44 C48 1.444(6) . ?
C45 C46 1.362(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.431(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.414(6) . ?
C47 C51 1.417(6) . ?
C49 C50 1.388(6) . ?
C49 H49 0.9500 . ?
C50 C51 1.387(6) . ?
C50 H50 0.9500 . ?
C51 C58 1.490(6) . ?
C52 C57 1.399(7) . ?
C52 C53 1.406(6) . ?
C53 C54 1.383(7) . ?
C53 H53 0.9500 . ?
C54 C55 1.389(8) . ?
C54 H54 0.9500 . ?
C55 C56 1.382(8) . ?
C55 H55 0.9500 . ?
C56 C57 1.390(7) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C58 C63 1.395(6) . ?
C58 C59 1.395(6) . ?
C59 C60 1.388(7) . ?
C59 H59 0.9500 . ?
C60 C61 1.393(7) . ?
C60 H60 0.9500 . ?
C61 C62 1.381(7) . ?
C61 H61 0.9500 . ?
C62 C63 1.385(7) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C93 N95 1.416(11) . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
N95 C94 1.471(9) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ce1 O2 69.12(11) . . ?
O1 Ce1 O4 135.52(11) . . ?
O2 Ce1 O4 112.46(11) . . ?
O1 Ce1 O5 141.20(11) . . ?
O2 Ce1 O5 74.00(11) . . ?
O4 Ce1 O5 70.46(10) . . ?
O1 Ce1 O6 88.45(11) . . ?
O2 Ce1 O6 73.58(11) . . ?
O4 Ce1 O6 135.74(10) . . ?
O5 Ce1 O6 69.66(10) . . ?
O1 Ce1 O3 72.09(11) . . ?
O2 Ce1 O3 69.97(11) . . ?
O4 Ce1 O3 67.82(11) . . ?
O5 Ce1 O3 106.26(11) . . ?
O6 Ce1 O3 142.82(11) . . ?
O1 Ce1 O7 78.96(12) . . ?
O2 Ce1 O7 136.83(11) . . ?
O4 Ce1 O7 71.75(11) . . ?
O5 Ce1 O7 138.92(11) . . ?
O6 Ce1 O7 135.03(11) . . ?
O3 Ce1 O7 73.08(11) . . ?
O1 Ce1 N2 133.49(11) . . ?
O2 Ce1 N2 145.71(11) . . ?
O4 Ce1 N2 71.40(11) . . ?
O5 Ce1 N2 75.84(11) . . ?
O6 Ce1 N2 80.96(11) . . ?
O3 Ce1 N2 135.23(11) . . ?
O7 Ce1 N2 77.42(11) . . ?
O1 Ce1 N1 73.31(11) . . ?
O2 Ce1 N1 127.44(12) . . ?
O4 Ce1 N1 120.10(11) . . ?
O5 Ce1 N1 123.70(11) . . ?
O6 Ce1 N1 69.96(11) . . ?
O3 Ce1 N1 129.51(11) . . ?
O7 Ce1 N1 65.07(11) . . ?
N2 Ce1 N1 60.47(11) . . ?
C40 N1 C44 117.3(4) . . ?
C40 N1 Ce1 120.7(3) . . ?
C44 N1 Ce1 120.3(3) . . ?
C49 N2 C48 118.3(4) . . ?
C49 N2 Ce1 120.2(3) . . ?
C48 N2 Ce1 121.1(3) . . ?
O7 C3 N95 125.6(6) . . ?
O7 C3 H3 117.2 . . ?
N95 C3 H3 117.2 . . ?
O1 C9 C11 129.4(4) . . ?
O1 C9 C92 112.2(4) . . ?
C11 C9 C92 118.5(4) . . ?
C9 C11 C12 122.3(4) . . ?
C9 C11 H11 118.8 . . ?
C12 C11 H11 118.8 . . ?
O2 C12 C11 123.1(4) . . ?
O2 C12 C13 116.8(4) . . ?
C11 C12 C13 120.2(4) . . ?
C18 C13 C14 118.5(4) . . ?
C18 C13 C12 123.0(4) . . ?
C14 C13 C12 118.5(4) . . ?
C15 C14 C13 121.2(5) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C14 C15 C16 119.2(5) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
C17 C16 C15 120.6(5) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C17 C18 C13 120.1(5) . . ?
C17 C18 H18 119.9 . . ?
C13 C18 H18 119.9 . . ?
C9 O1 Ce1 133.7(3) . . ?
C12 O2 Ce1 137.2(3) . . ?
C23 O3 Ce1 137.7(3) . . ?
C21 O4 Ce1 133.5(3) . . ?
C32 O5 Ce1 133.8(3) . . ?
C30 O6 Ce1 139.0(3) . . ?
C3 O7 Ce1 129.1(4) . . ?
C16 C17 C18 120.4(5) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C21 C22 C23 122.0(4) . . ?
C21 C22 H22 119.0 . . ?
C23 C22 H22 119.0 . . ?
O4 C21 C22 129.5(4) . . ?
O4 C21 C90 113.1(5) . . ?
C22 C21 C90 117.4(5) . . ?
O3 C23 C22 123.2(4) . . ?
O3 C23 C24 117.1(4) . . ?
C22 C23 C24 119.7(4) . . ?
C29 C24 C25 118.7(5) . . ?
C29 C24 C23 118.6(4) . . ?
C25 C24 C23 122.7(5) . . ?
C26 C25 C24 120.3(6) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C27 C26 C25 120.3(6) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C26 C27 C28 120.0(5) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 C29 120.4(6) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C24 C29 C28 120.4(5) . . ?
C24 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
O6 C30 C31 123.3(4) . . ?
O6 C30 C34 117.6(4) . . ?
C31 C30 C34 119.1(4) . . ?
C32 C31 C30 123.3(4) . . ?
C32 C31 H31 118.4 . . ?
C30 C31 H31 118.4 . . ?
O5 C32 C31 130.2(4) . . ?
O5 C32 C91 114.4(4) . . ?
C31 C32 C91 115.5(4) . . ?
C39 C34 C35 118.9(4) . . ?
C39 C34 C30 122.6(4) . . ?
C35 C34 C30 118.5(4) . . ?
C36 C35 C34 120.4(5) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C37 C36 C35 119.8(5) . . ?
C37 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
C36 C37 C38 120.2(5) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
C39 C38 C37 120.0(5) . . ?
C39 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C38 C39 C34 120.7(5) . . ?
C38 C39 H39 119.7 . . ?
C34 C39 H39 119.7 . . ?
N1 C40 C41 123.8(4) . . ?
N1 C40 H40 118.1 . . ?
C41 C40 H40 118.1 . . ?
C42 C41 C40 120.2(4) . . ?
C42 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
C41 C42 C43 117.2(4) . . ?
C41 C42 C52 120.0(4) . . ?
C43 C42 C52 122.7(4) . . ?
C44 C43 C42 118.2(4) . . ?
C44 C43 C45 118.6(4) . . ?
C42 C43 C45 123.2(4) . . ?
N1 C44 C43 122.6(4) . . ?
N1 C44 C48 117.9(4) . . ?
C43 C44 C48 119.5(4) . . ?
C46 C45 C43 121.4(4) . . ?
C46 C45 H45 119.3 . . ?
C43 C45 H45 119.3 . . ?
C45 C46 C47 121.1(4) . . ?
C45 C46 H46 119.5 . . ?
C47 C46 H46 119.5 . . ?
C48 C47 C51 118.6(4) . . ?
C48 C47 C46 118.7(4) . . ?
C51 C47 C46 122.6(4) . . ?
N2 C48 C47 121.9(4) . . ?
N2 C48 C44 118.3(4) . . ?
C47 C48 C44 119.8(4) . . ?
N2 C49 C50 123.4(4) . . ?
N2 C49 H49 118.3 . . ?
C50 C49 H49 118.3 . . ?
C51 C50 C49 120.5(4) . . ?
C51 C50 H50 119.8 . . ?
C49 C50 H50 119.8 . . ?
C50 C51 C47 117.3(4) . . ?
C50 C51 C58 120.7(4) . . ?
C47 C51 C58 122.0(4) . . ?
C57 C52 C53 118.3(4) . . ?
C57 C52 C42 120.7(4) . . ?
C53 C52 C42 120.7(4) . . ?
C54 C53 C52 120.7(5) . . ?
C54 C53 H53 119.6 . . ?
C52 C53 H53 119.6 . . ?
C53 C54 C55 120.0(5) . . ?
C53 C54 H54 120.0 . . ?
C55 C54 H54 120.0 . . ?
C56 C55 C54 120.4(5) . . ?
C56 C55 H55 119.8 . . ?
C54 C55 H55 119.8 . . ?
C55 C56 C57 119.8(5) . . ?
C55 C56 H56 120.1 . . ?
C57 C56 H56 120.1 . . ?
C56 C57 C52 120.8(5) . . ?
C56 C57 H57 119.6 . . ?
C52 C57 H57 119.6 . . ?
C63 C58 C59 119.0(4) . . ?
C63 C58 C51 120.0(4) . . ?
C59 C58 C51 121.0(4) . . ?
C60 C59 C58 120.1(4) . . ?
C60 C59 H59 119.9 . . ?
C58 C59 H59 119.9 . . ?
C59 C60 C61 120.3(5) . . ?
C59 C60 H60 119.9 . . ?
C61 C60 H60 119.9 . . ?
C62 C61 C60 119.7(5) . . ?
C62 C61 H61 120.1 . . ?
C60 C61 H61 120.1 . . ?
C61 C62 C63 120.2(4) . . ?
C61 C62 H62 119.9 . . ?
C63 C62 H62 119.9 . . ?
C62 C63 C58 120.7(4) . . ?
C62 C63 H63 119.7 . . ?
C58 C63 H63 119.7 . . ?
F11 C90 F12 107.1(6) . . ?
F11 C90 F10 105.8(8) . . ?
F12 C90 F10 103.1(5) . . ?
F11 C90 C21 115.9(5) . . ?
F12 C90 C21 112.2(7) . . ?
F10 C90 C21 111.9(6) . . ?
F15 C91 F14 112.0(6) . . ?
F15 C91 F13 103.0(6) . . ?
F14 C91 F13 101.1(5) . . ?
F15 C91 C32 114.9(5) . . ?
F14 C91 C32 114.6(6) . . ?
F13 C91 C32 109.6(5) . . ?
F18 C92 F17 106.9(4) . . ?
F18 C92 F16 106.7(5) . . ?
F17 C92 F16 106.5(4) . . ?
F18 C92 C9 111.2(4) . . ?
F17 C92 C9 114.4(4) . . ?
F16 C92 C9 110.8(4) . . ?
N95 C93 H93A 109.5 . . ?
N95 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
N95 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C3 N95 C93 121.5(6) . . ?
C3 N95 C94 120.1(7) . . ?
C93 N95 C94 118.3(6) . . ?
N95 C94 H94A 109.5 . . ?
N95 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
N95 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?

_refine_diff_density_max         2.853
_refine_diff_density_min         -2.455
_refine_diff_density_rms         0.173

####################################################################### 
# 
# 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_I95XB131_0m_a
_audit_block_doi                 10.5517/ccdc.csd.cc2fxrx1
_database_code_depnum_ccdc_archive 'CCDC 2261974'
loop_
_audit_author_name
_audit_author_address
'Merce Font Bardia'
;Centre Cientific i Tecnologic de la Universitat de Barcelona (CCiTUB), Universitat de Barcelona
Spain
;
_audit_update_record             
;
2023-05-10 deposited with the CCDC.	2024-05-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H31 Ce F9 N2 O7'
_chemical_formula_weight         986.81

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'
'-x, -y, -z'

_cell_length_a                   10.8841(8)
_cell_length_b                   12.3497(9)
_cell_length_c                   17.1066(12)
_cell_angle_alpha                88.341(3)
_cell_angle_beta                 76.600(3)
_cell_angle_gamma                66.494(3)
_cell_volume                     2046.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9861
_cell_measurement_theta_min      2.65
_cell_measurement_theta_max      30.52

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_F_000             984
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.357
_exptl_crystal_size_mid          0.175
_exptl_crystal_size_min          0.037
_exptl_absorpt_coefficient_mu    1.206
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6622
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            64303
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.107
_diffrn_reflns_theta_max         30.554
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             12438
_reflns_number_gt                11184
_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0478P)²+9.5816P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12438
_refine_ls_number_parameters     537
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0491
_refine_ls_wR_factor_ref         0.1253
_refine_ls_wR_factor_gt          0.1162
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.063
_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 0.49873(2) 0.51086(2) 0.26457(2) 0.01814(6) Uani 1 1 d . . . . .
O1 O 0.7490(3) 0.4065(2) 0.21807(17) 0.0279(5) Uani 1 1 d . . . . .
O2 O 0.5925(3) 0.3464(2) 0.34977(15) 0.0240(5) Uani 1 1 d . . . . .
O3 O 0.3202(3) 0.4356(2) 0.31845(15) 0.0240(5) Uani 1 1 d . . . . .
O4 O 0.5520(3) 0.3239(2) 0.18586(15) 0.0247(5) Uani 1 1 d . . . . .
O5 O 0.6102(3) 0.6365(2) 0.29765(15) 0.0238(5) Uani 1 1 d . . . . .
O6 O 0.3473(3) 0.7256(2) 0.27235(16) 0.0246(5) Uani 1 1 d . . . . .
O7 O 0.4000(4) 0.5913(3) 0.41282(17) 0.0391(7) Uani 1 1 d . . . . .
N1 N 0.5847(3) 0.5872(2) 0.12022(17) 0.0240(6) Uani 1 1 d . . . . .
N2 N 0.3354(3) 0.5728(3) 0.15739(18) 0.0253(6) Uani 1 1 d . . . . .
C1 C 0.9830(5) 0.2882(5) 0.1782(3) 0.0457(9) Uani 1 1 d . U . . .
C2 C 0.8401(4) 0.3146(4) 0.2327(3) 0.0328(8) Uani 1 1 d . . . . .
C3 C 0.8301(4) 0.2387(4) 0.2925(3) 0.0388(10) Uani 1 1 d . . . . .
H3 H 0.910096 0.170651 0.295635 0.047 Uiso 1 1 calc R U . . .
C4 C 0.7032(4) 0.2596(3) 0.3495(2) 0.0285(7) Uani 1 1 d . . . . .
C5 C 0.6967(5) 0.1761(3) 0.4150(2) 0.0345(9) Uani 1 1 d . . . . .
C6 C 0.5682(5) 0.1871(4) 0.4585(3) 0.0393(9) Uani 1 1 d . . . . .
H6 H 0.487541 0.245834 0.446741 0.047 Uiso 1 1 calc R U . . .
C7 C 0.5564(6) 0.1131(4) 0.5192(3) 0.0508(13) Uani 1 1 d . . . . .
H7 H 0.467596 0.120639 0.548751 0.061 Uiso 1 1 calc R U . . .
C8 C 0.6733(6) 0.0280(4) 0.5372(3) 0.0559(15) Uani 1 1 d . . . . .
H8 H 0.664157 -0.022997 0.578714 0.067 Uiso 1 1 calc R U . . .
C9 C 0.8025(7) 0.0165(5) 0.4954(3) 0.0658(19) Uani 1 1 d . . . . .
H9 H 0.882397 -0.041080 0.508759 0.079 Uiso 1 1 calc R U . . .
C10 C 0.8158(6) 0.0903(5) 0.4330(3) 0.0513(13) Uani 1 1 d . . . . .
H10 H 0.904628 0.082359 0.403222 0.062 Uiso 1 1 calc R U . . .
C11 C 0.1882(4) 0.3284(4) 0.3702(3) 0.0479(7) Uani 1 1 d D U . . .
C12 C 0.3132(4) 0.3366(3) 0.3112(2) 0.0287(7) Uani 1 1 d . . . . .
C13 C 0.3990(4) 0.2398(3) 0.2573(3) 0.0315(7) Uani 1 1 d . . . . .
H13 H 0.380190 0.170843 0.260952 0.038 Uiso 1 1 calc R U . . .
C14 C 0.5139(4) 0.2390(3) 0.1969(2) 0.0266(7) Uani 1 1 d . . . . .
C15 C 0.5986(5) 0.1293(3) 0.1420(2) 0.0334(9) Uani 1 1 d . . . . .
C16 C 0.5380(6) 0.0595(4) 0.1163(3) 0.0428(10) Uani 1 1 d . . . . .
H16 H 0.441266 0.081452 0.133538 0.051 Uiso 1 1 calc R U . . .
C17 C 0.6210(7) -0.0419(4) 0.0656(3) 0.0548(15) Uani 1 1 d . . . . .
H17 H 0.581460 -0.089805 0.047796 0.066 Uiso 1 1 calc R U . . .
C18 C 0.7602(8) -0.0720(4) 0.0414(3) 0.0615(17) Uani 1 1 d . . . . .
H18 H 0.816621 -0.141177 0.006702 0.074 Uiso 1 1 calc R U . . .
C19 C 0.8214(7) -0.0034(5) 0.0667(4) 0.0611(16) Uani 1 1 d . . . . .
H19 H 0.918305 -0.026071 0.049824 0.073 Uiso 1 1 calc R U . . .
C20 C 0.7387(5) 0.0982(4) 0.1166(3) 0.0427(10) Uani 1 1 d . . . . .
H20 H 0.778711 0.146544 0.133393 0.051 Uiso 1 1 calc R U . . .
C21 C 0.2554(4) 0.9236(4) 0.2425(4) 0.0479(7) Uani 1 1 d . U . . .
C22 C 0.3749(3) 0.8152(3) 0.2606(2) 0.0237(6) Uani 1 1 d . . . . .
C23 C 0.4944(4) 0.8294(3) 0.2618(2) 0.0265(7) Uani 1 1 d . . . . .
H23 H 0.501428 0.901826 0.246951 0.032 Uiso 1 1 calc R U . . .
C24 C 0.6065(3) 0.7380(3) 0.2846(2) 0.0214(6) Uani 1 1 d . . . . .
C25 C 0.7257(3) 0.7618(3) 0.2964(2) 0.0236(6) Uani 1 1 d . . . . .
C26 C 0.7529(4) 0.8584(3) 0.2664(3) 0.0324(8) Uani 1 1 d . . . . .
H26 H 0.694583 0.912830 0.236614 0.039 Uiso 1 1 calc R U . . .
C27 C 0.8652(5) 0.8748(4) 0.2801(3) 0.0420(10) Uani 1 1 d . . . . .
H27 H 0.883863 0.940248 0.259331 0.050 Uiso 1 1 calc R U . . .
C28 C 0.9504(5) 0.7965(4) 0.3238(3) 0.0437(10) Uani 1 1 d . . . . .
H28 H 1.027071 0.808407 0.332997 0.052 Uiso 1 1 calc R U . . .
C29 C 0.9237(5) 0.7011(4) 0.3540(3) 0.0428(10) Uani 1 1 d . . . . .
H29 H 0.981182 0.647870 0.384681 0.051 Uiso 1 1 calc R U . . .
C30 C 0.8126(4) 0.6831(4) 0.3395(3) 0.0333(8) Uani 1 1 d . . . . .
H30 H 0.795901 0.616280 0.359233 0.040 Uiso 1 1 calc R U . . .
C31 C 0.7106(4) 0.5892(3) 0.1019(2) 0.0271(7) Uani 1 1 d . . . . .
H31 H 0.763891 0.567060 0.141063 0.033 Uiso 1 1 calc R U . . .
C32 C 0.7668(5) 0.6223(3) 0.0283(2) 0.0347(9) Uani 1 1 d . . . . .
H32 H 0.855628 0.623931 0.017713 0.042 Uiso 1 1 calc R U . . .
C33 C 0.6897(5) 0.6527(4) -0.0290(2) 0.0400(10) Uani 1 1 d . . . . .
H33 H 0.725521 0.674543 -0.080213 0.048 Uiso 1 1 calc R U . . .
C34 C 0.5608(5) 0.6511(3) -0.0111(2) 0.0353(9) Uani 1 1 d . . . . .
H34 H 0.506888 0.671234 -0.049949 0.042 Uiso 1 1 calc R U . . .
C35 C 0.5091(4) 0.6194(3) 0.0649(2) 0.0260(7) Uani 1 1 d . . . . .
C36 C 0.3685(4) 0.6195(3) 0.0878(2) 0.0277(7) Uani 1 1 d . . . . .
C37 C 0.2747(5) 0.6685(4) 0.0398(3) 0.0401(10) Uani 1 1 d . . . . .
H37 H 0.300715 0.699457 -0.009759 0.048 Uiso 1 1 calc R U . . .
C38 C 0.1433(5) 0.6712(4) 0.0657(3) 0.0464(11) Uani 1 1 d . . . . .
H38 H 0.077567 0.704789 0.034199 0.056 Uiso 1 1 calc R U . . .
C39 C 0.1084(5) 0.6249(4) 0.1372(3) 0.0412(10) Uani 1 1 d . . . . .
H39 H 0.018427 0.626526 0.156272 0.049 Uiso 1 1 calc R U . . .
C40 C 0.2076(4) 0.5757(3) 0.1808(3) 0.0310(7) Uani 1 1 d . . . . .
H40 H 0.183995 0.542334 0.229739 0.037 Uiso 1 1 calc R U . . .
C41 C 0.3311(4) 0.5534(4) 0.4825(2) 0.0292(7) Uani 1 1 d . . . . .
H41A H 0.364120 0.565873 0.529350 0.035 Uiso 1 1 calc R U . . .
H41B H 0.356320 0.467453 0.474345 0.035 Uiso 1 1 calc R U . . .
C42 C 0.1788(5) 0.6160(6) 0.5013(4) 0.0667(18) Uani 1 1 d . . . . .
H42A H 0.152785 0.701474 0.507328 0.100 Uiso 1 1 calc R U . . .
H42B H 0.138556 0.589598 0.551552 0.100 Uiso 1 1 calc R U . . .
H42C H 0.144212 0.598205 0.457354 0.100 Uiso 1 1 calc R U . . .
F1 F 1.0775(6) 0.1792(6) 0.1781(4) 0.0530(6) Uani 0.516(5) 1 d . . P A 1
F2 F 0.9833(6) 0.3059(6) 0.1035(4) 0.0530(6) Uani 0.516(5) 1 d . . P A 1
F3 F 1.0179(6) 0.3886(6) 0.1908(5) 0.0530(6) Uani 0.516(5) 1 d . U P A 1
F4 F 0.2114(6) 0.3260(6) 0.4463(3) 0.0530(6) Uani 0.516(5) 1 d D U P A 1
F5 F 0.0738(6) 0.4181(5) 0.3740(4) 0.0530(6) Uani 0.516(5) 1 d D . P A 1
F6 F 0.1714(11) 0.2296(5) 0.3631(7) 0.0530(6) Uani 0.516(5) 1 d D U P A 1
F7 F 0.1406(7) 0.9465(6) 0.3152(5) 0.0530(6) Uani 0.516(5) 1 d . U P A 1
F8 F 0.1972(6) 0.8957(6) 0.1897(4) 0.0530(6) Uani 0.516(5) 1 d . U P A 1
F9 F 0.2883(6) 1.0145(6) 0.2160(5) 0.0530(6) Uani 0.516(5) 1 d . . P A 1
F1' F 1.0903(7) 0.2256(7) 0.2021(5) 0.0547(7) Uani 0.484(5) 1 d . . P A 2
F2' F 0.9754(7) 0.2513(7) 0.1019(4) 0.0547(7) Uani 0.484(5) 1 d . . P A 2
F3' F 1.0049(7) 0.3785(6) 0.1495(5) 0.0547(7) Uani 0.484(5) 1 d . U P A 2
F4' F 0.1711(7) 0.3638(6) 0.4436(4) 0.0547(7) Uani 0.484(5) 1 d D U P A 2
F5' F 0.0757(7) 0.4027(6) 0.3456(4) 0.0547(7) Uani 0.484(5) 1 d D . P A 2
F6' F 0.1842(12) 0.2233(5) 0.3704(7) 0.0547(7) Uani 0.484(5) 1 d D . P A 2
F7' F 0.1470(8) 0.9607(7) 0.2890(5) 0.0547(7) Uani 0.484(5) 1 d . . P A 2
F8' F 0.2417(7) 0.9092(6) 0.1688(5) 0.0547(7) Uani 0.484(5) 1 d . . P A 2
F9' F 0.2647(7) 1.0261(6) 0.2571(5) 0.0547(7) Uani 0.484(5) 1 d . U P A 2


_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 O1 2.443(3) . ?
Ce1 O3 2.460(2) . ?
Ce1 O5 2.463(2) . ?
Ce1 O2 2.481(2) . ?
Ce1 O6 2.490(2) . ?
Ce1 O4 2.496(2) . ?
Ce1 O7 2.570(3) . ?
Ce1 N1 2.713(3) . ?
Ce1 N2 2.730(3) . ?
O1 C2 1.238(5) . ?
O2 C4 1.252(4) . ?
O3 C12 1.266(4) . ?
O4 C14 1.267(4) . ?
O5 C24 1.254(4) . ?
O6 C22 1.256(4) . ?
O7 C41 1.426(4) . ?
N1 C31 1.344(5) . ?
N1 C35 1.345(5) . ?
N2 C40 1.341(5) . ?
N2 C36 1.345(5) . ?
C1 F1' 1.270(8) . ?
C1 F2 1.289(9) . ?
C1 F3' 1.291(8) . ?
C1 F1 1.328(8) . ?
C1 F2' 1.425(10) . ?
C1 F3 1.469(9) . ?
C1 C2 1.527(6) . ?
C2 C3 1.383(6) . ?
C3 C4 1.426(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.511(5) . ?
C5 C6 1.378(7) . ?
C5 C10 1.403(6) . ?
C6 C7 1.381(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.383(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.375(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.404(7) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 F5 1.283(6) . ?
C11 F4' 1.290(6) . ?
C11 F6' 1.316(7) . ?
C11 F6 1.317(7) . ?
C11 F5' 1.356(6) . ?
C11 F4 1.380(6) . ?
C11 C12 1.532(5) . ?
C12 C13 1.387(6) . ?
C13 C14 1.422(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.498(5) . ?
C15 C20 1.378(7) . ?
C15 C16 1.406(6) . ?
C16 C17 1.391(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.369(9) . ?
C17 H17 0.9500 . ?
C18 C19 1.397(9) . ?
C18 H18 0.9500 . ?
C19 C20 1.385(7) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 F7' 1.180(8) . ?
C21 F8' 1.327(10) . ?
C21 F8 1.339(9) . ?
C21 F9' 1.345(9) . ?
C21 F9 1.345(8) . ?
C21 F7 1.485(8) . ?
C21 C22 1.534(5) . ?
C22 C23 1.384(5) . ?
C23 C24 1.419(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.496(5) . ?
C25 C30 1.390(5) . ?
C25 C26 1.398(5) . ?
C26 C27 1.387(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.385(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.382(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.389(6) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.392(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.384(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.374(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.402(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.489(6) . ?
C36 C37 1.395(5) . ?
C37 C38 1.383(7) . ?
C37 H37 0.9500 . ?
C38 C39 1.373(7) . ?
C38 H38 0.9500 . ?
C39 C40 1.383(6) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C42 1.481(6) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
F7' F9' 1.752(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ce1 O3 130.61(8) . . ?
O1 Ce1 O5 70.66(9) . . ?
O3 Ce1 O5 143.95(8) . . ?
O1 Ce1 O2 68.39(8) . . ?
O3 Ce1 O2 71.74(8) . . ?
O5 Ce1 O2 98.12(8) . . ?
O1 Ce1 O6 130.66(8) . . ?
O3 Ce1 O6 98.73(8) . . ?
O5 Ce1 O6 67.73(8) . . ?
O2 Ce1 O6 142.20(8) . . ?
O1 Ce1 O4 71.19(9) . . ?
O3 Ce1 O4 70.41(8) . . ?
O5 Ce1 O4 141.32(9) . . ?
O2 Ce1 O4 73.41(8) . . ?
O6 Ce1 O4 139.23(8) . . ?
O1 Ce1 O7 117.64(11) . . ?
O3 Ce1 O7 74.22(9) . . ?
O5 Ce1 O7 69.77(9) . . ?
O2 Ce1 O7 71.84(9) . . ?
O6 Ce1 O7 70.37(10) . . ?
O4 Ce1 O7 136.37(8) . . ?
O1 Ce1 N1 70.79(9) . . ?
O3 Ce1 N1 134.11(9) . . ?
O5 Ce1 N1 76.43(9) . . ?
O2 Ce1 N1 138.17(9) . . ?
O6 Ce1 N1 74.68(9) . . ?
O4 Ce1 N1 85.32(8) . . ?
O7 Ce1 N1 138.28(9) . . ?
O1 Ce1 N2 120.69(9) . . ?
O3 Ce1 N2 75.90(9) . . ?
O5 Ce1 N2 121.93(8) . . ?
O2 Ce1 N2 139.92(9) . . ?
O6 Ce1 N2 65.32(9) . . ?
O4 Ce1 N2 73.91(9) . . ?
O7 Ce1 N2 120.83(11) . . ?
N1 Ce1 N2 59.88(9) . . ?
C2 O1 Ce1 137.1(2) . . ?
C4 O2 Ce1 139.1(2) . . ?
C12 O3 Ce1 133.8(2) . . ?
C14 O4 Ce1 135.3(2) . . ?
C24 O5 Ce1 138.0(2) . . ?
C22 O6 Ce1 131.6(2) . . ?
C41 O7 Ce1 133.7(2) . . ?
C31 N1 C35 118.3(3) . . ?
C31 N1 Ce1 118.6(2) . . ?
C35 N1 Ce1 123.1(2) . . ?
C40 N2 C36 118.1(3) . . ?
C40 N2 Ce1 118.6(2) . . ?
C36 N2 Ce1 122.4(2) . . ?
F1' C1 F3' 105.0(6) . . ?
F2 C1 F1 105.4(6) . . ?
F1' C1 F2' 116.3(6) . . ?
F3' C1 F2' 92.0(6) . . ?
F2 C1 F3 93.7(5) . . ?
F1 C1 F3 118.5(5) . . ?
F1' C1 C2 119.9(5) . . ?
F2 C1 C2 114.1(5) . . ?
F3' C1 C2 116.2(5) . . ?
F1 C1 C2 115.9(4) . . ?
F2' C1 C2 104.3(5) . . ?
F3 C1 C2 107.2(4) . . ?
O1 C2 C3 129.0(4) . . ?
O1 C2 C1 113.4(3) . . ?
C3 C2 C1 117.5(4) . . ?
C2 C3 C4 121.8(3) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
O2 C4 C3 123.6(3) . . ?
O2 C4 C5 116.0(3) . . ?
C3 C4 C5 120.4(3) . . ?
C6 C5 C10 120.0(4) . . ?
C6 C5 C4 117.8(4) . . ?
C10 C5 C4 122.2(4) . . ?
C5 C6 C7 120.2(5) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C6 C7 C8 120.3(5) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C9 C8 C7 120.6(4) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C8 C9 C10 119.6(5) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C5 C10 C9 119.4(5) . . ?
C5 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
F4' C11 F6' 108.1(6) . . ?
F5 C11 F6 110.1(5) . . ?
F4' C11 F5' 106.4(5) . . ?
F6' C11 F5' 106.3(6) . . ?
F5 C11 F4 105.3(5) . . ?
F6 C11 F4 102.6(5) . . ?
F5 C11 C12 114.6(4) . . ?
F4' C11 C12 114.4(5) . . ?
F6' C11 C12 115.0(7) . . ?
F6 C11 C12 115.8(6) . . ?
F5' C11 C12 106.0(4) . . ?
F4 C11 C12 107.2(4) . . ?
O3 C12 C13 129.3(3) . . ?
O3 C12 C11 112.8(3) . . ?
C13 C12 C11 117.9(3) . . ?
C12 C13 C14 123.1(3) . . ?
C12 C13 H13 118.4 . . ?
C14 C13 H13 118.4 . . ?
O4 C14 C13 125.2(3) . . ?
O4 C14 C15 116.7(3) . . ?
C13 C14 C15 118.1(3) . . ?
C20 C15 C16 120.4(4) . . ?
C20 C15 C14 118.0(4) . . ?
C16 C15 C14 121.5(4) . . ?
C17 C16 C15 119.4(5) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C18 C17 C16 119.4(5) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C17 C18 C19 121.6(5) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 H18 119.2 . . ?
C20 C19 C18 119.1(6) . . ?
C20 C19 H19 120.5 . . ?
C18 C19 H19 120.5 . . ?
C15 C20 C19 120.1(5) . . ?
C15 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
F7' C21 F8' 110.8(6) . . ?
F7' C21 F9' 87.6(6) . . ?
F8' C21 F9' 113.9(6) . . ?
F8 C21 F9 108.5(6) . . ?
F8 C21 F7 97.8(5) . . ?
F9 C21 F7 118.1(6) . . ?
F7' C21 C22 120.0(5) . . ?
F8' C21 C22 110.2(5) . . ?
F8 C21 C22 112.0(5) . . ?
F9' C21 C22 112.8(5) . . ?
F9 C21 C22 114.9(4) . . ?
F7 C21 C22 104.3(4) . . ?
O6 C22 C23 129.9(3) . . ?
O6 C22 C21 113.2(3) . . ?
C23 C22 C21 116.9(3) . . ?
C22 C23 C24 121.3(3) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 H23 119.3 . . ?
O5 C24 C23 123.0(3) . . ?
O5 C24 C25 117.0(3) . . ?
C23 C24 C25 120.0(3) . . ?
C30 C25 C26 119.1(3) . . ?
C30 C25 C24 117.7(3) . . ?
C26 C25 C24 123.2(3) . . ?
C27 C26 C25 119.8(4) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C28 C27 C26 120.6(4) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C29 C28 C27 119.9(4) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C28 C29 C30 119.9(4) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C29 C30 C25 120.7(4) . . ?
C29 C30 H30 119.7 . . ?
C25 C30 H30 119.7 . . ?
N1 C31 C32 123.2(4) . . ?
N1 C31 H31 118.4 . . ?
C32 C31 H31 118.4 . . ?
C33 C32 C31 118.2(4) . . ?
C33 C32 H32 120.9 . . ?
C31 C32 H32 120.9 . . ?
C34 C33 C32 119.2(4) . . ?
C34 C33 H33 120.4 . . ?
C32 C33 H33 120.4 . . ?
C33 C34 C35 119.7(4) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 H34 120.2 . . ?
N1 C35 C34 121.4(4) . . ?
N1 C35 C36 117.1(3) . . ?
C34 C35 C36 121.5(4) . . ?
N2 C36 C37 121.8(4) . . ?
N2 C36 C35 116.9(3) . . ?
C37 C36 C35 121.3(4) . . ?
C38 C37 C36 118.9(4) . . ?
C38 C37 H37 120.5 . . ?
C36 C37 H37 120.5 . . ?
C39 C38 C37 119.5(4) . . ?
C39 C38 H38 120.2 . . ?
C37 C38 H38 120.2 . . ?
C38 C39 C40 118.4(4) . . ?
C38 C39 H39 120.8 . . ?
C40 C39 H39 120.8 . . ?
N2 C40 C39 123.3(4) . . ?
N2 C40 H40 118.3 . . ?
C39 C40 H40 118.3 . . ?
O7 C41 C42 113.8(4) . . ?
O7 C41 H41A 108.8 . . ?
C42 C41 H41A 108.8 . . ?
O7 C41 H41B 108.8 . . ?
C42 C41 H41B 108.8 . . ?
H41A C41 H41B 107.7 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C21 F7' F9' 50.1(5) . . ?
C21 F9' F7' 42.3(4) . . ?

_refine_diff_density_max         2.291
_refine_diff_density_min         -2.187
_refine_diff_density_rms         0.145

####################################################################### 
# 
# 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_IALXB119_0m_a
_audit_block_doi                 10.5517/ccdc.csd.cc2fxrw0
_database_code_depnum_ccdc_archive 'CCDC 2261973'
loop_
_audit_author_name
_audit_author_address
'Merce Font Bardia'
;Centre Cientific i Tecnologic de la Universitat de Barcelona (CCiTUB), Universitat de Barcelona
Spain
;
_audit_update_record             
;
2023-05-10 deposited with the CCDC.	2024-05-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H26 Ce F9 N2 O6'
_chemical_formula_sum            'C42 H26 Ce F9 N2 O6'
_chemical_formula_weight         965.77

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
O O 0.0106 0.0060 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   9.6048(7)
_cell_length_b                   36.456(3)
_cell_length_c                   10.9642(7)
_cell_angle_alpha                90
_cell_angle_beta                 93.010(3)
_cell_angle_gamma                90
_cell_volume                     3833.9(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9952
_cell_measurement_theta_min      2.71
_cell_measurement_theta_max      32.04

_exptl_crystal_description       prism
_exptl_crystal_colour            oragne
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_F_000             1916
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.135
_exptl_crystal_size_mid          0.061
_exptl_crystal_size_min          0.042
_exptl_absorpt_coefficient_mu    1.283
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6726
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            84951
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -54
_diffrn_reflns_limit_k_max       54
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.170
_diffrn_reflns_theta_max         32.054
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13354
_reflns_number_gt                11281
_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'Bruker SHELXTL, ORTEP-3 for Windows version 2014.1'
_computing_publication_material  
'Bruker SHELXTL, PLATON for Windows Taskbar v1.19'
_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)+(0.0057P)²+5.0444P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13354
_refine_ls_number_parameters     541
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0332
_refine_ls_wR_factor_ref         0.0617
_refine_ls_wR_factor_gt          0.0572
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_restrained_S_all      1.120
_refine_ls_shift/su_max          0.008
_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 0.45385(2) 0.61991(2) 0.47220(2) 0.01403(3) Uani 1 1 d . . . . .
F1 F 0.17785(17) 0.76272(4) 0.42964(18) 0.0510(5) Uani 1 1 d . . . . .
O1 O 0.54506(14) 0.67033(4) 0.35150(12) 0.0172(3) Uani 1 1 d . . . . .
O2 O 0.31761(14) 0.67639(4) 0.50005(13) 0.0190(3) Uani 1 1 d . . . . .
O3 O 0.54011(15) 0.59065(4) 0.29238(13) 0.0195(3) Uani 1 1 d . . . . .
O4 O 0.27848(14) 0.62260(4) 0.30580(13) 0.0202(3) Uani 1 1 d . . . . .
O5 O 0.54504(15) 0.56139(4) 0.54740(13) 0.0224(3) Uani 1 1 d . . . . .
O6 O 0.29998(15) 0.59324(4) 0.61539(13) 0.0208(3) Uani 1 1 d . . . . .
N1 N 0.72482(17) 0.62829(4) 0.52766(15) 0.0171(3) Uani 1 1 d . . . . .
C1 C 0.1754(2) 0.72823(6) 0.4692(2) 0.0245(4) Uani 1 1 d . . . . .
N2 N 0.53513(16) 0.64897(4) 0.69064(15) 0.0163(3) Uani 1 1 d . . . . .
F2 F 0.16239(15) 0.72942(4) 0.58966(13) 0.0392(4) Uani 1 1 d . . . . .
F3 F 0.05780(13) 0.71331(4) 0.42097(14) 0.0374(3) Uani 1 1 d . . . . .
F4 F 0.18592(16) 0.65219(5) 0.01100(14) 0.0460(4) Uani 1 1 d . . . . .
F5 F 0.06255(16) 0.61534(5) 0.1091(2) 0.0621(6) Uani 1 1 d . . . . .
F6 F 0.1105(2) 0.66814(6) 0.18078(17) 0.0662(6) Uani 1 1 d . . . . .
F7 F 0.1596(2) 0.59955(5) 0.81947(16) 0.0531(5) Uani 1 1 d . . . . .
F8 F 0.07747(18) 0.55355(7) 0.72178(17) 0.0683(6) Uani 1 1 d . . . . .
F9 F 0.21581(19) 0.54608(5) 0.87931(15) 0.0509(5) Uani 1 1 d . . . . .
C2 C 0.3017(2) 0.70516(5) 0.43612(18) 0.0180(4) Uani 1 1 d . . . . .
C12 C 0.2913(2) 0.62418(6) 0.19120(18) 0.0194(4) Uani 1 1 d . . . . .
C13 C 0.4005(2) 0.61250(6) 0.12369(18) 0.0212(4) Uani 1 1 d . . . . .
H13 H 0.395819 0.616575 0.037994 0.025 Uiso 1 1 calc R U . . .
C14 C 0.5201(2) 0.59451(5) 0.17854(18) 0.0179(4) Uani 1 1 d . . . . .
C15 C 0.6289(2) 0.57888(5) 0.10079(19) 0.0198(4) Uani 1 1 d . . . . .
C16 C 0.6398(2) 0.58811(6) -0.0221(2) 0.0264(5) Uani 1 1 d . . . . .
H16 H 0.572656 0.603919 -0.061179 0.032 Uiso 1 1 calc R U . . .
C17 C 0.7479(3) 0.57437(7) -0.0873(2) 0.0326(5) Uani 1 1 d . . . . .
H17 H 0.755106 0.581091 -0.170438 0.039 Uiso 1 1 calc R U . . .
C18 C 0.8452(3) 0.55096(7) -0.0323(2) 0.0309(5) Uani 1 1 d . . . . .
H18 H 0.919341 0.541724 -0.077379 0.037 Uiso 1 1 calc R U . . .
C19 C 0.8345(2) 0.54094(7) 0.0888(2) 0.0288(5) Uani 1 1 d . . . . .
H19 H 0.900309 0.524481 0.126418 0.035 Uiso 1 1 calc R U . . .
C20 C 0.7271(2) 0.55504(6) 0.1554(2) 0.0245(4) Uani 1 1 d . . . . .
H20 H 0.720741 0.548369 0.238639 0.029 Uiso 1 1 calc R U . . .
C21 C 0.1915(3) 0.56648(7) 0.7799(2) 0.0295(5) Uani 1 1 d . . . . .
C22 C 0.3131(2) 0.56787(6) 0.69518(18) 0.0209(4) Uani 1 1 d . . . . .
C23 C 0.4173(2) 0.54234(6) 0.7131(2) 0.0238(4) Uani 1 1 d . . . . .
H23 H 0.413236 0.525720 0.779565 0.029 Uiso 1 1 calc R U . . .
C24 C 0.5314(2) 0.53990(6) 0.63543(19) 0.0211(4) Uani 1 1 d . . . . .
C25 C 0.6408(2) 0.51116(6) 0.6565(2) 0.0223(4) Uani 1 1 d . . . . .
C26 C 0.6617(3) 0.49291(6) 0.7677(2) 0.0279(5) Uani 1 1 d . . . . .
H26 H 0.601195 0.497480 0.831843 0.034 Uiso 1 1 calc R U . . .
C27 C 0.7706(3) 0.46805(6) 0.7851(2) 0.0328(5) Uani 1 1 d . . . . .
H27 H 0.786399 0.456262 0.861883 0.039 Uiso 1 1 calc R U . . .
C28 C 0.8560(3) 0.46049(6) 0.6906(3) 0.0340(5) Uani 1 1 d . . . . .
H28 H 0.929743 0.443288 0.702460 0.041 Uiso 1 1 calc R U . . .
C29 C 0.8348(3) 0.47782(7) 0.5787(2) 0.0341(5) Uani 1 1 d . . . . .
H29 H 0.892479 0.472131 0.513535 0.041 Uiso 1 1 calc R U . . .
C30 C 0.7284(2) 0.50362(6) 0.5621(2) 0.0282(5) Uani 1 1 d . . . . .
H30 H 0.715564 0.516107 0.486288 0.034 Uiso 1 1 calc R U . . .
C31 C 0.8177(2) 0.61915(6) 0.44697(18) 0.0218(4) Uani 1 1 d . . . . .
H31 H 0.784853 0.608268 0.372155 0.026 Uiso 1 1 calc R U . . .
C32 C 0.9616(2) 0.62480(6) 0.4669(2) 0.0238(4) Uani 1 1 d . . . . .
H32 H 1.024366 0.618071 0.406580 0.029 Uiso 1 1 calc R U . . .
C33 C 1.0100(2) 0.64018(6) 0.5749(2) 0.0243(4) Uani 1 1 d . . . . .
H33 H 1.107161 0.643954 0.590658 0.029 Uiso 1 1 calc R U . . .
C34 C 0.9153(2) 0.65037(6) 0.66229(19) 0.0197(4) Uani 1 1 d . . . . .
C35 C 0.77289(19) 0.64376(5) 0.63452(17) 0.0160(3) Uani 1 1 d . . . . .
C36 C 0.9589(2) 0.66771(6) 0.7756(2) 0.0250(4) Uani 1 1 d . . . . .
H36 H 1.055380 0.671872 0.794190 0.030 Uiso 1 1 calc R U . . .
C37 C 0.8652(2) 0.67817(6) 0.8561(2) 0.0246(4) Uani 1 1 d . . . . .
H37 H 0.896424 0.689388 0.930824 0.030 Uiso 1 1 calc R U . . .
C38 C 0.7189(2) 0.67256(6) 0.83022(18) 0.0189(4) Uani 1 1 d . . . . .
C39 C 0.67244(19) 0.65506(5) 0.72083(17) 0.0156(3) Uani 1 1 d . . . . .
C40 C 0.6174(2) 0.68430(6) 0.90939(19) 0.0219(4) Uani 1 1 d . . . . .
H40 H 0.644539 0.695958 0.984402 0.026 Uiso 1 1 calc R U . . .
C41 C 0.4791(2) 0.67885(6) 0.87779(19) 0.0216(4) Uani 1 1 d . . . . .
H41 H 0.409263 0.687132 0.929523 0.026 Uiso 1 1 calc R U . . .
C42 C 0.4423(2) 0.66085(6) 0.76800(19) 0.0199(4) Uani 1 1 d . . . . .
H42 H 0.346169 0.656888 0.747449 0.024 Uiso 1 1 calc R U . . .
C3 C 0.3812(2) 0.71855(6) 0.34486(19) 0.0194(4) Uani 1 1 d . . . . .
H3 H 0.351394 0.740204 0.302909 0.023 Uiso 1 1 calc R U . . .
C4 C 0.50603(19) 0.70117(5) 0.31121(17) 0.0159(3) Uani 1 1 d . . . . .
C5 C 0.6018(2) 0.72127(5) 0.23179(17) 0.0159(3) Uani 1 1 d . . . . .
C6 C 0.7431(2) 0.71164(6) 0.23882(18) 0.0193(4) Uani 1 1 d . . . . .
H6 H 0.774620 0.692070 0.290404 0.023 Uiso 1 1 calc R U . . .
C7 C 0.8373(2) 0.73063(6) 0.1705(2) 0.0227(4) Uani 1 1 d . . . . .
H7 H 0.933442 0.724360 0.176852 0.027 Uiso 1 1 calc R U . . .
C8 C 0.7917(2) 0.75862(6) 0.09337(19) 0.0220(4) Uani 1 1 d . . . . .
H8 H 0.856284 0.771450 0.046405 0.026 Uiso 1 1 calc R U . . .
C9 C 0.6514(2) 0.76797(5) 0.08452(18) 0.0207(4) Uani 1 1 d . . . . .
H9 H 0.620024 0.787035 0.030755 0.025 Uiso 1 1 calc R U . . .
C10 C 0.5569(2) 0.74961(5) 0.15382(17) 0.0176(4) Uani 1 1 d . . . . .
H10 H 0.461266 0.756361 0.148197 0.021 Uiso 1 1 calc R U . . .
C11 C 0.1626(2) 0.64004(6) 0.1219(2) 0.0252(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ce1 O6 2.4163(14) . ?
Ce1 O4 2.4192(14) . ?
Ce1 O3 2.4255(14) . ?
Ce1 O5 2.4337(14) . ?
Ce1 O1 2.4533(13) . ?
Ce1 O2 2.4672(14) . ?
Ce1 N1 2.6590(16) . ?
Ce1 N2 2.6966(16) . ?
F1 C1 1.331(3) . ?
O1 C4 1.258(2) . ?
O2 C2 1.266(2) . ?
O3 C14 1.261(2) . ?
O4 C12 1.270(2) . ?
O5 C24 1.255(2) . ?
O6 C22 1.275(2) . ?
N1 C31 1.331(2) . ?
N1 C35 1.359(2) . ?
C1 F2 1.334(3) . ?
C1 F3 1.337(3) . ?
C1 C2 1.535(3) . ?
N2 C42 1.335(2) . ?
N2 C39 1.361(2) . ?
F4 C11 1.325(3) . ?
F5 C11 1.319(3) . ?
F6 C11 1.323(3) . ?
F7 C21 1.323(3) . ?
F8 C21 1.324(3) . ?
F9 C21 1.330(3) . ?
C2 C3 1.379(3) . ?
C12 C13 1.382(3) . ?
C12 C11 1.530(3) . ?
C13 C14 1.428(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.496(3) . ?
C15 C20 1.394(3) . ?
C15 C16 1.399(3) . ?
C16 C17 1.384(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.381(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.386(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.392(3) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.531(3) . ?
C22 C23 1.373(3) . ?
C23 C24 1.425(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.493(3) . ?
C25 C26 1.394(3) . ?
C25 C30 1.395(3) . ?
C26 C27 1.390(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.383(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.386(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.393(3) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.404(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.369(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.405(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.407(3) . ?
C34 C36 1.437(3) . ?
C35 C39 1.446(3) . ?
C36 C37 1.348(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.433(3) . ?
C37 H37 0.9500 . ?
C38 C40 1.406(3) . ?
C38 C39 1.410(3) . ?
C40 C41 1.370(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.400(3) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C3 C4 1.422(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.491(3) . ?
C5 C10 1.395(3) . ?
C5 C6 1.400(3) . ?
C6 C7 1.390(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.382(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.389(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.386(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?

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
O6 Ce1 O4 94.64(5) . . ?
O6 Ce1 O3 126.72(5) . . ?
O4 Ce1 O3 70.05(5) . . ?
O6 Ce1 O5 69.43(5) . . ?
O4 Ce1 O5 120.99(5) . . ?
O3 Ce1 O5 75.97(5) . . ?
O6 Ce1 O1 154.15(5) . . ?
O4 Ce1 O1 79.46(5) . . ?
O3 Ce1 O1 75.17(5) . . ?
O5 Ce1 O1 135.00(5) . . ?
O6 Ce1 O2 84.77(5) . . ?
O4 Ce1 O2 72.95(5) . . ?
O3 Ce1 O2 132.35(5) . . ?
O5 Ce1 O2 150.86(5) . . ?
O1 Ce1 O2 69.41(5) . . ?
O6 Ce1 N1 121.49(5) . . ?
O4 Ce1 N1 143.34(5) . . ?
O3 Ce1 N1 82.21(5) . . ?
O5 Ce1 N1 72.10(5) . . ?
O1 Ce1 N1 70.39(5) . . ?
O2 Ce1 N1 113.26(5) . . ?
O6 Ce1 N2 74.89(5) . . ?
O4 Ce1 N2 144.25(5) . . ?
O3 Ce1 N2 143.08(5) . . ?
O5 Ce1 N2 87.78(5) . . ?
O1 Ce1 N2 95.16(5) . . ?
O2 Ce1 N2 72.12(5) . . ?
N1 Ce1 N2 61.15(5) . . ?
C4 O1 Ce1 138.66(12) . . ?
C2 O2 Ce1 132.22(13) . . ?
C14 O3 Ce1 135.64(13) . . ?
C12 O4 Ce1 130.38(12) . . ?
C24 O5 Ce1 139.24(14) . . ?
C22 O6 Ce1 134.09(13) . . ?
C31 N1 C35 117.89(17) . . ?
C31 N1 Ce1 120.07(13) . . ?
C35 N1 Ce1 121.93(12) . . ?
F1 C1 F2 107.23(19) . . ?
F1 C1 F3 106.54(19) . . ?
F2 C1 F3 106.50(18) . . ?
F1 C1 C2 114.37(18) . . ?
F2 C1 C2 111.58(18) . . ?
F3 C1 C2 110.20(18) . . ?
C42 N2 C39 117.62(17) . . ?
C42 N2 Ce1 121.33(13) . . ?
C39 N2 Ce1 120.78(12) . . ?
O2 C2 C3 129.76(18) . . ?
O2 C2 C1 113.38(17) . . ?
C3 C2 C1 116.86(18) . . ?
O4 C12 C13 129.17(18) . . ?
O4 C12 C11 112.95(17) . . ?
C13 C12 C11 117.82(18) . . ?
C12 C13 C14 122.15(18) . . ?
C12 C13 H13 118.9 . . ?
C14 C13 H13 118.9 . . ?
O3 C14 C13 123.06(18) . . ?
O3 C14 C15 116.56(18) . . ?
C13 C14 C15 120.38(18) . . ?
C20 C15 C16 118.71(19) . . ?
C20 C15 C14 118.04(18) . . ?
C16 C15 C14 123.20(19) . . ?
C17 C16 C15 120.4(2) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C18 C17 C16 120.5(2) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C17 C18 C19 119.9(2) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 C20 119.9(2) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 C15 120.6(2) . . ?
C19 C20 H20 119.7 . . ?
C15 C20 H20 119.7 . . ?
F7 C21 F8 106.4(2) . . ?
F7 C21 F9 105.9(2) . . ?
F8 C21 F9 107.5(2) . . ?
F7 C21 C22 111.48(19) . . ?
F8 C21 C22 111.00(19) . . ?
F9 C21 C22 114.1(2) . . ?
O6 C22 C23 129.44(19) . . ?
O6 C22 C21 112.89(19) . . ?
C23 C22 C21 117.66(19) . . ?
C22 C23 C24 122.27(19) . . ?
C22 C23 H23 118.9 . . ?
C24 C23 H23 118.9 . . ?
O5 C24 C23 122.34(19) . . ?
O5 C24 C25 117.13(19) . . ?
C23 C24 C25 120.53(19) . . ?
C26 C25 C30 119.4(2) . . ?
C26 C25 C24 122.5(2) . . ?
C30 C25 C24 118.05(19) . . ?
C27 C26 C25 120.3(2) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C28 C27 C26 119.9(2) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C29 120.5(2) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C28 C29 C30 119.8(2) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C29 C30 C25 120.2(2) . . ?
C29 C30 H30 119.9 . . ?
C25 C30 H30 119.9 . . ?
N1 C31 C32 123.27(19) . . ?
N1 C31 H31 118.4 . . ?
C32 C31 H31 118.4 . . ?
C33 C32 C31 118.79(19) . . ?
C33 C32 H32 120.6 . . ?
C31 C32 H32 120.6 . . ?
C32 C33 C34 119.71(19) . . ?
C32 C33 H33 120.1 . . ?
C34 C33 H33 120.1 . . ?
C33 C34 C35 117.64(19) . . ?
C33 C34 C36 122.43(19) . . ?
C35 C34 C36 119.92(19) . . ?
N1 C35 C34 122.70(18) . . ?
N1 C35 C39 118.30(17) . . ?
C34 C35 C39 118.95(18) . . ?
C37 C36 C34 121.05(19) . . ?
C37 C36 H36 119.5 . . ?
C34 C36 H36 119.5 . . ?
C36 C37 C38 120.76(19) . . ?
C36 C37 H37 119.6 . . ?
C38 C37 H37 119.6 . . ?
C40 C38 C39 117.63(18) . . ?
C40 C38 C37 122.60(19) . . ?
C39 C38 C37 119.76(18) . . ?
N2 C39 C38 122.70(17) . . ?
N2 C39 C35 117.75(17) . . ?
C38 C39 C35 119.54(17) . . ?
C41 C40 C38 119.65(19) . . ?
C41 C40 H40 120.2 . . ?
C38 C40 H40 120.2 . . ?
C40 C41 C42 118.89(19) . . ?
C40 C41 H41 120.6 . . ?
C42 C41 H41 120.6 . . ?
N2 C42 C41 123.49(19) . . ?
N2 C42 H42 118.3 . . ?
C41 C42 H42 118.3 . . ?
C2 C3 C4 122.47(18) . . ?
C2 C3 H3 118.8 . . ?
C4 C3 H3 118.8 . . ?
O1 C4 C3 123.16(18) . . ?
O1 C4 C5 117.55(17) . . ?
C3 C4 C5 119.14(17) . . ?
C10 C5 C6 119.13(18) . . ?
C10 C5 C4 122.79(17) . . ?
C6 C5 C4 118.06(17) . . ?
C7 C6 C5 120.16(19) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C8 C7 C6 120.21(19) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C7 C8 C9 119.98(19) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C10 C9 C8 120.26(19) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C9 C10 C5 120.25(19) . . ?
C9 C10 H10 119.9 . . ?
C5 C10 H10 119.9 . . ?
F5 C11 F6 106.8(2) . . ?
F5 C11 F4 106.70(19) . . ?
F6 C11 F4 106.0(2) . . ?
F5 C11 C12 111.11(19) . . ?
F6 C11 C12 111.53(18) . . ?
F4 C11 C12 114.24(18) . . ?

_refine_diff_density_max         0.986
_refine_diff_density_min         -1.342
_refine_diff_density_rms         0.094

####################################################################### 
# 
# 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_I95XB159A_0m_a
_audit_block_doi                 10.5517/ccdc.csd.cc2fxrvz
_database_code_depnum_ccdc_archive 'CCDC 2261972'
loop_
_audit_author_name
_audit_author_address
'Merce Font Bardia'
;Centre Cientific i Tecnologic de la Universitat de Barcelona (CCiTUB), Universitat de Barcelona
Spain
;
_audit_update_record             
;
2023-05-10 deposited with the CCDC.	2024-05-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H26 Ce F9 N2 O6'
_chemical_formula_sum            'C40 H26 Ce F9 N2 O6'
_chemical_formula_weight         941.75

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   11.1505(8)
_cell_length_b                   22.8068(15)
_cell_length_c                   15.0009(12)
_cell_angle_alpha                90
_cell_angle_beta                 99.925(3)
_cell_angle_gamma                90
_cell_volume                     3757.7(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9960
_cell_measurement_theta_min      2.65
_cell_measurement_theta_max      30.45

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_F_000             1868
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.359
_exptl_crystal_size_mid          0.139
_exptl_crystal_size_min          0.132
_exptl_absorpt_coefficient_mu    1.307
_shelx_estimated_absorpt_T_min   0.651
_shelx_estimated_absorpt_T_max   0.846
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6496
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            132226
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.494
_diffrn_reflns_theta_max         30.518
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11442
_reflns_number_gt                9680
_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0118P)²+3.5771P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11442
_refine_ls_number_parameters     523
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0233
_refine_ls_wR_factor_ref         0.0539
_refine_ls_wR_factor_gt          0.0460
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_restrained_S_all      1.117
_refine_ls_shift/su_max          0.002
_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 0.25992(2) 0.40471(2) 0.29267(2) 0.01689(3) Uani 1 1 d . . . . .
N1 N 0.34327(13) 0.50552(6) 0.36862(10) 0.0207(3) Uani 1 1 d . . . . .
C1 C 0.06121(16) 0.39707(8) 0.54205(13) 0.0256(4) Uani 1 1 d . . . . .
O1 O 0.17849(11) 0.41607(5) 0.43117(9) 0.0224(2) Uani 1 1 d . . . . .
F1 F 0.06638(11) 0.45397(5) 0.56354(9) 0.0348(3) Uani 1 1 d . . . . .
C2 C 0.16293(15) 0.37921(8) 0.49098(12) 0.0201(3) Uani 1 1 d . . . . .
O2 O 0.35433(11) 0.33391(5) 0.40808(8) 0.0197(2) Uani 1 1 d . . . . .
N2 N 0.49859(13) 0.42662(6) 0.31956(10) 0.0210(3) Uani 1 1 d . . . . .
F2 F 0.06169(13) 0.36762(6) 0.61883(9) 0.0413(3) Uani 1 1 d . . . . .
O4 O 0.10759(11) 0.32646(5) 0.28981(8) 0.0213(2) Uani 1 1 d . . . . .
F4 F 0.37266(14) 0.22905(6) 0.09117(9) 0.0467(3) Uani 1 1 d . . . . .
C4 C 0.31954(15) 0.30657(7) 0.47212(11) 0.0189(3) Uani 1 1 d . . . . .
F3 F -0.04740(11) 0.38810(7) 0.49008(10) 0.0480(4) Uani 1 1 d . . . . .
O3 O 0.31571(12) 0.32299(6) 0.20717(9) 0.0251(3) Uani 1 1 d . . . . .
C3 C 0.22258(16) 0.32697(8) 0.51439(12) 0.0226(3) Uani 1 1 d . . . . .
H3 H 0.197906 0.303712 0.560562 0.027 Uiso 1 1 calc R U . . .
F8 F -0.09998(12) 0.54693(6) 0.22685(9) 0.0427(3) Uani 1 1 d . . . . .
C8 C 0.52287(19) 0.15087(8) 0.55831(13) 0.0286(4) Uani 1 1 d . . . . .
H8 H 0.568595 0.116467 0.576540 0.034 Uiso 1 1 calc R U . . .
C7 C 0.5501(2) 0.18456(9) 0.48727(14) 0.0321(4) Uani 1 1 d . . . . .
H7 H 0.615050 0.173454 0.457315 0.039 Uiso 1 1 calc R U . . .
F7 F -0.14508(11) 0.47653(5) 0.13286(10) 0.0395(3) Uani 1 1 d . . . . .
C6 C 0.48229(18) 0.23452(8) 0.46011(13) 0.0274(4) Uani 1 1 d . . . . .
H6 H 0.500468 0.257112 0.410925 0.033 Uiso 1 1 calc R U . . .
F6 F 0.38750(12) 0.17382(5) 0.20866(10) 0.0418(3) Uani 1 1 d . . . . .
O6 O 0.30659(12) 0.46707(6) 0.17056(9) 0.0267(3) Uani 1 1 d . . . . .
C5 C 0.38771(16) 0.25189(7) 0.50427(11) 0.0197(3) Uani 1 1 d . . . . .
F5 F 0.50354(12) 0.24881(6) 0.21040(12) 0.0527(4) Uani 1 1 d . . . . .
O5 O 0.08297(11) 0.46067(5) 0.22610(9) 0.0226(3) Uani 1 1 d . . . . .
C9 C 0.42919(18) 0.16743(8) 0.60245(12) 0.0263(4) Uani 1 1 d . . . . .
H9 H 0.410279 0.144196 0.650728 0.032 Uiso 1 1 calc R U . . .
F9 F -0.09909(12) 0.56049(6) 0.08527(10) 0.0471(4) Uani 1 1 d . . . . .
C11 C 0.38999(19) 0.22950(9) 0.18156(15) 0.0322(4) Uani 1 1 d . . . . .
C10 C 0.36249(17) 0.21800(8) 0.57644(12) 0.0233(3) Uani 1 1 d . . . . .
H10 H 0.299391 0.229567 0.607933 0.028 Uiso 1 1 calc R U . . .
C17 C -0.14802(19) 0.15875(8) 0.25765(13) 0.0292(4) Uani 1 1 d . . . . .
H17 H -0.167690 0.121374 0.231182 0.035 Uiso 1 1 calc R U . . .
C16 C -0.03737(18) 0.18467(8) 0.25085(13) 0.0260(4) Uani 1 1 d . . . . .
H16 H 0.018605 0.164854 0.220296 0.031 Uiso 1 1 calc R U . . .
C15 C -0.00814(16) 0.23987(8) 0.28887(12) 0.0219(3) Uani 1 1 d . . . . .
C14 C 0.10454(16) 0.27197(7) 0.27608(12) 0.0209(3) Uani 1 1 d . . . . .
C13 C 0.20212(17) 0.24085(8) 0.24739(13) 0.0262(4) Uani 1 1 d . . . . .
H13 H 0.202048 0.199234 0.250183 0.031 Uiso 1 1 calc R U . . .
C12 C 0.29622(17) 0.26833(8) 0.21588(13) 0.0249(4) Uani 1 1 d . . . . .
C19 C -0.20024(19) 0.24115(9) 0.34248(16) 0.0330(4) Uani 1 1 d . . . . .
H19 H -0.255427 0.260220 0.374615 0.040 Uiso 1 1 calc R U . . .
C18 C -0.22980(19) 0.18683(9) 0.30259(14) 0.0317(4) Uani 1 1 d . . . . .
H18 H -0.305905 0.169110 0.306227 0.038 Uiso 1 1 calc R U . . .
C20 C -0.09010(17) 0.26750(8) 0.33532(14) 0.0271(4) Uani 1 1 d . . . . .
H20 H -0.070474 0.304723 0.362375 0.032 Uiso 1 1 calc R U . . .
C21 C -0.07028(17) 0.52216(8) 0.15286(13) 0.0259(4) Uani 1 1 d . . . . .
C22 C 0.06308(16) 0.50267(7) 0.16924(12) 0.0216(3) Uani 1 1 d . . . . .
C23 C 0.14342(17) 0.53168(8) 0.12524(13) 0.0258(4) Uani 1 1 d . . . . .
H23 H 0.115405 0.564656 0.088846 0.031 Uiso 1 1 calc R U . . .
C24 C 0.26789(17) 0.51414(8) 0.13208(12) 0.0234(3) Uani 1 1 d . . . . .
C25 C 0.35684(17) 0.55087(9) 0.09332(13) 0.0265(4) Uani 1 1 d . . . . .
C26 C 0.3251(2) 0.60350(11) 0.04830(18) 0.0468(6) Uani 1 1 d . . . . .
H26 H 0.244088 0.617764 0.042527 0.056 Uiso 1 1 calc R U . . .
C27 C 0.4112(2) 0.63520(13) 0.0119(2) 0.0570(8) Uani 1 1 d . . . . .
H27 H 0.388641 0.671021 -0.018809 0.068 Uiso 1 1 calc R U . . .
C28 C 0.5295(2) 0.61511(12) 0.01981(16) 0.0430(6) Uani 1 1 d . . . . .
H28 H 0.587550 0.636497 -0.006615 0.052 Uiso 1 1 calc R U . . .
C29 C 0.5628(2) 0.56382(10) 0.06633(15) 0.0359(5) Uani 1 1 d . . . . .
H29 H 0.644504 0.550369 0.073251 0.043 Uiso 1 1 calc R U . . .
C30 C 0.47733(18) 0.53182(9) 0.10304(14) 0.0298(4) Uani 1 1 d . . . . .
H30 H 0.501061 0.496604 0.135097 0.036 Uiso 1 1 calc R U . . .
C31 C 0.26239(16) 0.54290(8) 0.39354(13) 0.0244(4) Uani 1 1 d . . . . .
H31 H 0.178791 0.532210 0.382752 0.029 Uiso 1 1 calc R U . . .
C32 C 0.29509(16) 0.59641(8) 0.43432(12) 0.0237(3) Uani 1 1 d . . . . .
H32 H 0.235144 0.622218 0.449981 0.028 Uiso 1 1 calc R U . . .
C33 C 0.41661(17) 0.61128(8) 0.45161(13) 0.0254(4) Uani 1 1 d . . . . .
H33 H 0.442037 0.647476 0.480070 0.031 Uiso 1 1 calc R U . . .
C34 C 0.50143(16) 0.57272(8) 0.42692(13) 0.0241(4) Uani 1 1 d . . . . .
H34 H 0.585703 0.582049 0.439095 0.029 Uiso 1 1 calc R U . . .
C35 C 0.46219(15) 0.52042(7) 0.38431(11) 0.0191(3) Uani 1 1 d . . . . .
C36 C 0.54749(15) 0.47758(7) 0.35410(12) 0.0201(3) Uani 1 1 d . . . . .
C37 C 0.67130(16) 0.48937(8) 0.35996(14) 0.0265(4) Uani 1 1 d . . . . .
H37 H 0.704183 0.525375 0.385017 0.032 Uiso 1 1 calc R U . . .
C38 C 0.74616(17) 0.44837(9) 0.32907(15) 0.0302(4) Uani 1 1 d . . . . .
H38 H 0.830723 0.455775 0.332794 0.036 Uiso 1 1 calc R U . . .
C39 C 0.69559(18) 0.39655(9) 0.29279(15) 0.0311(4) Uani 1 1 d . . . . .
H39 H 0.744365 0.367791 0.270344 0.037 Uiso 1 1 calc R U . . .
C40 C 0.57205(18) 0.38739(8) 0.28981(14) 0.0284(4) Uani 1 1 d . . . . .
H40 H 0.537717 0.351483 0.265450 0.034 Uiso 1 1 calc R U . . .


_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 O3 2.4042(13) . ?
Ce1 O5 2.4167(12) . ?
Ce1 O1 2.4204(13) . ?
Ce1 O6 2.4449(13) . ?
Ce1 O4 2.4590(12) . ?
Ce1 O2 2.4667(12) . ?
Ce1 N1 2.6613(15) . ?
Ce1 N2 2.6692(15) . ?
N1 C31 1.340(2) . ?
N1 C35 1.350(2) . ?
C1 F2 1.332(2) . ?
C1 F1 1.336(2) . ?
C1 F3 1.338(2) . ?
C1 C2 1.529(2) . ?
O1 C2 1.263(2) . ?
C2 C3 1.380(2) . ?
O2 C4 1.261(2) . ?
N2 C40 1.340(2) . ?
N2 C36 1.349(2) . ?
O4 C14 1.259(2) . ?
F4 C11 1.336(3) . ?
C4 C3 1.423(2) . ?
C4 C5 1.496(2) . ?
O3 C12 1.276(2) . ?
C3 H3 0.9500 . ?
F8 C21 1.337(2) . ?
C8 C9 1.382(3) . ?
C8 C7 1.389(3) . ?
C8 H8 0.9500 . ?
C7 C6 1.389(3) . ?
C7 H7 0.9500 . ?
F7 C21 1.335(2) . ?
C6 C5 1.396(3) . ?
C6 H6 0.9500 . ?
F6 C11 1.335(2) . ?
O6 C24 1.259(2) . ?
C5 C10 1.398(2) . ?
F5 C11 1.340(2) . ?
O5 C22 1.276(2) . ?
C9 C10 1.391(3) . ?
C9 H9 0.9500 . ?
F9 C21 1.335(2) . ?
C11 C12 1.526(3) . ?
C10 H10 0.9500 . ?
C17 C18 1.381(3) . ?
C17 C16 1.388(3) . ?
C17 H17 0.9500 . ?
C16 C15 1.397(2) . ?
C16 H16 0.9500 . ?
C15 C20 1.392(3) . ?
C15 C14 1.495(2) . ?
C14 C13 1.426(3) . ?
C13 C12 1.374(3) . ?
C13 H13 0.9500 . ?
C19 C20 1.388(3) . ?
C19 C18 1.390(3) . ?
C19 H19 0.9500 . ?
C18 H18 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.531(2) . ?
C22 C23 1.371(3) . ?
C23 C24 1.431(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.491(3) . ?
C25 C26 1.393(3) . ?
C25 C30 1.396(3) . ?
C26 C27 1.387(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.382(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.380(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.387(3) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.386(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.377(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.388(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.388(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.488(2) . ?
C36 C37 1.394(2) . ?
C37 C38 1.385(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.380(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.386(3) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?

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
O3 Ce1 O5 117.18(4) . . ?
O3 Ce1 O1 135.29(4) . . ?
O5 Ce1 O1 84.14(4) . . ?
O3 Ce1 O6 86.75(5) . . ?
O5 Ce1 O6 69.34(4) . . ?
O1 Ce1 O6 137.78(4) . . ?
O3 Ce1 O4 70.70(4) . . ?
O5 Ce1 O4 82.17(4) . . ?
O1 Ce1 O4 74.48(4) . . ?
O6 Ce1 O4 130.14(4) . . ?
O3 Ce1 O2 75.44(4) . . ?
O5 Ce1 O2 148.76(4) . . ?
O1 Ce1 O2 69.23(4) . . ?
O6 Ce1 O2 141.86(4) . . ?
O4 Ce1 O2 75.35(4) . . ?
O3 Ce1 N1 142.62(4) . . ?
O5 Ce1 N1 85.45(4) . . ?
O1 Ce1 N1 72.25(4) . . ?
O6 Ce1 N1 73.41(5) . . ?
O4 Ce1 N1 145.45(4) . . ?
O2 Ce1 N1 100.94(4) . . ?
O3 Ce1 N2 83.27(5) . . ?
O5 Ce1 N2 133.26(4) . . ?
O1 Ce1 N2 111.22(5) . . ?
O6 Ce1 N2 70.67(5) . . ?
O4 Ce1 N2 143.72(4) . . ?
O2 Ce1 N2 73.90(4) . . ?
N1 Ce1 N2 60.53(4) . . ?
C31 N1 C35 118.64(15) . . ?
C31 N1 Ce1 117.83(11) . . ?
C35 N1 Ce1 123.53(11) . . ?
F2 C1 F1 106.70(16) . . ?
F2 C1 F3 107.15(16) . . ?
F1 C1 F3 106.63(16) . . ?
F2 C1 C2 113.95(16) . . ?
F1 C1 C2 112.01(15) . . ?
F3 C1 C2 110.02(15) . . ?
C2 O1 Ce1 131.02(11) . . ?
O1 C2 C3 129.50(17) . . ?
O1 C2 C1 112.52(15) . . ?
C3 C2 C1 117.97(16) . . ?
C4 O2 Ce1 135.09(11) . . ?
C40 N2 C36 118.25(16) . . ?
C40 N2 Ce1 118.38(12) . . ?
C36 N2 Ce1 123.08(11) . . ?
C14 O4 Ce1 135.91(12) . . ?
O2 C4 C3 122.34(15) . . ?
O2 C4 C5 116.85(15) . . ?
C3 C4 C5 120.79(15) . . ?
C12 O3 Ce1 129.67(12) . . ?
C2 C3 C4 122.61(16) . . ?
C2 C3 H3 118.7 . . ?
C4 C3 H3 118.7 . . ?
C9 C8 C7 119.98(18) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C7 C6 119.91(19) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C6 C5 120.74(18) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C24 O6 Ce1 137.64(12) . . ?
C6 C5 C10 118.67(16) . . ?
C6 C5 C4 117.84(16) . . ?
C10 C5 C4 123.49(16) . . ?
C22 O5 Ce1 135.07(12) . . ?
C8 C9 C10 120.25(17) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
F6 C11 F4 107.14(16) . . ?
F6 C11 F5 106.40(18) . . ?
F4 C11 F5 107.07(18) . . ?
F6 C11 C12 113.45(17) . . ?
F4 C11 C12 111.04(18) . . ?
F5 C11 C12 111.38(16) . . ?
C9 C10 C5 120.44(18) . . ?
C9 C10 H10 119.8 . . ?
C5 C10 H10 119.8 . . ?
C18 C17 C16 120.56(18) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C16 C15 120.11(18) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C20 C15 C16 119.02(17) . . ?
C20 C15 C14 118.78(16) . . ?
C16 C15 C14 122.07(17) . . ?
O4 C14 C13 122.69(17) . . ?
O4 C14 C15 117.51(16) . . ?
C13 C14 C15 119.78(16) . . ?
C12 C13 C14 122.96(17) . . ?
C12 C13 H13 118.5 . . ?
C14 C13 H13 118.5 . . ?
O3 C12 C13 129.39(17) . . ?
O3 C12 C11 113.19(17) . . ?
C13 C12 C11 117.35(17) . . ?
C20 C19 C18 119.99(19) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C17 C18 C19 119.71(19) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C19 C20 C15 120.58(18) . . ?
C19 C20 H20 119.7 . . ?
C15 C20 H20 119.7 . . ?
F7 C21 F9 106.29(16) . . ?
F7 C21 F8 106.35(16) . . ?
F9 C21 F8 106.99(16) . . ?
F7 C21 C22 111.19(15) . . ?
F9 C21 C22 114.32(16) . . ?
F8 C21 C22 111.24(16) . . ?
O5 C22 C23 129.14(17) . . ?
O5 C22 C21 112.17(15) . . ?
C23 C22 C21 118.67(16) . . ?
C22 C23 C24 122.46(16) . . ?
C22 C23 H23 118.8 . . ?
C24 C23 H23 118.8 . . ?
O6 C24 C23 121.51(17) . . ?
O6 C24 C25 117.35(17) . . ?
C23 C24 C25 121.14(16) . . ?
C26 C25 C30 118.59(19) . . ?
C26 C25 C24 122.89(18) . . ?
C30 C25 C24 118.52(17) . . ?
C27 C26 C25 120.3(2) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C28 C27 C26 120.6(2) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C29 C28 C27 119.6(2) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C28 C29 C30 120.2(2) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C29 C30 C25 120.6(2) . . ?
C29 C30 H30 119.7 . . ?
C25 C30 H30 119.7 . . ?
N1 C31 C32 123.02(17) . . ?
N1 C31 H31 118.5 . . ?
C32 C31 H31 118.5 . . ?
C33 C32 C31 118.39(17) . . ?
C33 C32 H32 120.8 . . ?
C31 C32 H32 120.8 . . ?
C32 C33 C34 119.17(17) . . ?
C32 C33 H33 120.4 . . ?
C34 C33 H33 120.4 . . ?
C33 C34 C35 119.49(17) . . ?
C33 C34 H34 120.3 . . ?
C35 C34 H34 120.3 . . ?
N1 C35 C34 121.27(16) . . ?
N1 C35 C36 116.23(15) . . ?
C34 C35 C36 122.51(16) . . ?
N2 C36 C37 121.38(16) . . ?
N2 C36 C35 116.46(15) . . ?
C37 C36 C35 122.15(16) . . ?
C38 C37 C36 119.73(18) . . ?
C38 C37 H37 120.1 . . ?
C36 C37 H37 120.1 . . ?
C39 C38 C37 118.75(18) . . ?
C39 C38 H38 120.6 . . ?
C37 C38 H38 120.6 . . ?
C38 C39 C40 118.55(18) . . ?
C38 C39 H39 120.7 . . ?
C40 C39 H39 120.7 . . ?
N2 C40 C39 123.34(18) . . ?
N2 C40 H40 118.3 . . ?
C39 C40 H40 118.3 . . ?

_refine_diff_density_max         0.668
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.087

