# 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_2_c_pl
_database_code_depnum_ccdc_archive 'CCDC 2322750'
loop_
_audit_author_name
_audit_author_address
'Inigo J Vitorica Yrezabal'
;Universidad de Granada
Spain
;
_audit_update_record             
;
2023-12-31 deposited with the CCDC.	2024-06-14 downloaded from the CCDC.
;
_audit_creation_date             2023-12-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H13 Ce Cl N O5'
_chemical_formula_sum            'C12 H13 Ce Cl N O5'
_chemical_formula_weight         426.80
_chemical_absolute_configuration ad
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   18.2385(11)
_cell_length_b                   9.7448(5)
_cell_length_c                   7.8405(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1393.50(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6764
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.486
_cell_measurement_theta_min      3.059
_shelx_estimated_absorpt_T_max   0.874
_shelx_estimated_absorpt_T_min   0.793
_exptl_absorpt_coefficient_mu    3.475
_exptl_absorpt_correction_T_max  0.0468
_exptl_absorpt_correction_T_min  0.0237
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0870 before and 0.0485 after correction.
The Ratio of minimum to maximum transmission is 0.5064.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.034
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             828
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            15449
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.494
_diffrn_reflns_theta_min         3.059
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.843
_reflns_Friedel_fraction_full    0.972
_reflns_Friedel_fraction_max     0.956
_reflns_number_gt                2660
_reflns_number_total             3098
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker Apex3, 2019'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.781
_refine_diff_density_min         -0.262
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.001(16)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         3098
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0198
_refine_ls_R_factor_gt           0.0161
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0102P)²+0.1076P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0376
_refine_ls_wR_factor_ref         0.0395
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.999(16)
 0.001(16)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C9(H9), C10(H10)
3.b Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.87217(17) 0.1336(3) 0.4812(5) 0.0210(6) Uani 1 1 d . . . . .
C2 C -0.80978(18) 0.1961(3) 0.5778(4) 0.0222(7) Uani 1 1 d . . . . .
C3 C -0.80573(17) 0.1847(3) 0.7550(6) 0.0244(7) Uani 1 1 d . . . . .
H3 H -0.844399 0.140875 0.815232 0.029 Uiso 1 1 calc R U . . .
C4 C -0.74596(19) 0.2364(3) 0.8451(5) 0.0274(7) Uani 1 1 d . . . . .
C5 C -0.7402(3) 0.2158(5) 1.0342(7) 0.0505(12) Uani 1 1 d . . . . .
H5A H -0.715874 0.128217 1.057618 0.076 Uiso 1 1 calc R U . . .
H5B H -0.789480 0.215012 1.084215 0.076 Uiso 1 1 calc R U . . .
H5C H -0.711651 0.290848 1.084221 0.076 Uiso 1 1 calc R U . . .
C6 C -0.69114(17) 0.3042(3) 0.7558(6) 0.0253(7) Uani 1 1 d . . . . .
H6 H -0.650515 0.341376 0.815918 0.030 Uiso 1 1 calc R U . . .
C7 C -0.69487(18) 0.3186(3) 0.5785(4) 0.0222(7) Uani 1 1 d . . . . .
C8 C -1.13309(18) 0.1166(3) 0.4822(5) 0.0220(7) Uani 1 1 d . . . . .
C9 C -0.75424(15) 0.2638(3) 0.4901(5) 0.0219(7) Uani 1 1 d . . . . .
H9 H -0.756820 0.272727 0.369558 0.026 Uiso 1 1 calc R U . . .
C10 C -0.9702(2) -0.3543(3) 0.9954(6) 0.0310(8) Uani 1 1 d . . . . .
H10 H -0.990583 -0.328802 1.102292 0.037 Uiso 1 1 calc R U . . .
C11 C -0.8842(3) -0.4908(4) 0.8361(7) 0.0449(11) Uani 1 1 d . . . . .
H11A H -0.831250 -0.474917 0.843060 0.067 Uiso 1 1 calc R U . . .
H11B H -0.904604 -0.437826 0.740981 0.067 Uiso 1 1 calc R U . . .
H11C H -0.893571 -0.588676 0.817471 0.067 Uiso 1 1 calc R U . . .
C12 C -0.8923(3) -0.5094(4) 1.1522(8) 0.0478(12) Uani 1 1 d . . . . .
H12A H -0.901079 -0.608620 1.149354 0.072 Uiso 1 1 calc R U . . .
H12B H -0.918497 -0.469141 1.249191 0.072 Uiso 1 1 calc R U . . .
H12C H -0.839645 -0.491980 1.164276 0.072 Uiso 1 1 calc R U . . .
Ce1 Ce -0.99912(2) -0.05677(2) 0.77112(4) 0.01757(7) Uani 1 1 d . . . . .
Cl1 Cl -1.00295(4) 0.20407(8) 0.94736(12) 0.02419(17) Uani 1 1 d . . . . .
N1 N -0.91866(17) -0.4477(3) 0.9942(6) 0.0325(7) Uani 1 1 d . . . . .
O1 O -0.92582(13) 0.0806(2) 0.5630(3) 0.0217(5) Uani 1 1 d . . . . .
O2 O -0.87144(13) 0.1347(2) 0.3220(3) 0.0268(5) Uani 1 1 d . . . . .
O3 O -1.07803(13) 0.0693(2) 0.5638(3) 0.0219(5) Uani 1 1 d . . . . .
O4 O -0.86631(13) -0.1171(2) 0.8230(3) 0.0263(5) Uani 1 1 d . . . . .
O5 O -0.99418(13) -0.2963(3) 0.8642(3) 0.0283(6) 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
C1 C2 1.497(5) . ?
C1 Ce1 2.964(3) 2_354 ?
C1 O1 1.279(4) . ?
C1 O2 1.249(4) . ?
C2 C3 1.396(6) . ?
C2 C9 1.391(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.393(5) . ?
C4 C5 1.499(7) . ?
C4 C6 1.388(5) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6 0.9500 . ?
C6 C7 1.399(6) . ?
C7 C8 1.496(5) 4 ?
C7 C9 1.392(4) . ?
C8 Ce1 2.982(4) 2_354 ?
C8 O3 1.277(4) . ?
C8 O4 1.248(5) 2_354 ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C10 N1 1.308(4) . ?
C10 O5 1.253(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 N1 1.451(6) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 N1 1.459(6) . ?
Ce1 Ce1 4.0735(2) 2_355 ?
Ce1 Cl1 2.8940(9) . ?
Ce1 Cl1 2.9164(9) 2_354 ?
Ce1 O1 2.677(2) 2_355 ?
Ce1 O1 2.499(2) . ?
Ce1 O2 2.512(2) 2_355 ?
Ce1 O3 2.494(2) . ?
Ce1 O3 2.694(2) 2_355 ?
Ce1 O4 2.526(2) . ?
Ce1 O5 2.447(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
C2 C1 Ce1 170.5(2) . 2_354 ?
O1 C1 C2 119.5(3) . . ?
O1 C1 Ce1 64.58(17) . 2_354 ?
O2 C1 C2 119.6(3) . . ?
O2 C1 Ce1 56.97(17) . 2_354 ?
O2 C1 O1 120.9(3) . . ?
C3 C2 C1 120.8(3) . . ?
C9 C2 C1 119.8(3) . . ?
C9 C2 C3 119.4(3) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.1(3) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 C5 120.5(3) . . ?
C6 C4 C3 118.7(4) . . ?
C6 C4 C5 120.8(4) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6 119.5 . . ?
C4 C6 C7 120.9(3) . . ?
C7 C6 H6 119.5 . . ?
C6 C7 C8 120.5(3) . 4 ?
C9 C7 C6 119.6(3) . . ?
C9 C7 C8 119.7(3) . 4 ?
C7 C8 Ce1 166.3(2) 4_455 2_354 ?
O3 C8 C7 119.5(3) . 4_455 ?
O3 C8 Ce1 64.63(18) . 2_354 ?
O4 C8 C7 119.8(3) 2_354 4_455 ?
O4 C8 Ce1 56.83(17) 2_354 2_354 ?
O4 C8 O3 120.6(3) 2_354 . ?
C2 C9 C7 120.1(4) . . ?
C2 C9 H9 119.9 . . ?
C7 C9 H9 119.9 . . ?
N1 C10 H10 118.0 . . ?
O5 C10 H10 118.0 . . ?
O5 C10 N1 124.0(4) . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N1 C11 H11A 109.5 . . ?
N1 C11 H11B 109.5 . . ?
N1 C11 H11C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C12 H12A 109.5 . . ?
N1 C12 H12B 109.5 . . ?
N1 C12 H12C 109.5 . . ?
C1 Ce1 C8 106.43(10) 2_355 2_355 ?
C1 Ce1 Ce1 61.81(7) 2_355 2_355 ?
C8 Ce1 Ce1 61.67(7) 2_355 2_355 ?
Cl1 Ce1 C1 111.70(7) 2_354 2_355 ?
Cl1 Ce1 C1 86.40(6) . 2_355 ?
Cl1 Ce1 C8 85.77(6) . 2_355 ?
Cl1 Ce1 C8 112.10(7) 2_354 2_355 ?
Cl1 Ce1 Ce1 166.272(17) 2_354 2_355 ?
Cl1 Ce1 Ce1 45.712(18) . 2_355 ?
Cl1 Ce1 Cl1 148.02(3) . 2_354 ?
O1 Ce1 C1 157.23(8) . 2_355 ?
O1 Ce1 C1 25.56(9) 2_355 2_355 ?
O1 Ce1 C8 91.98(9) . 2_355 ?
O1 Ce1 C8 85.54(9) 2_355 2_355 ?
O1 Ce1 Ce1 36.57(5) 2_355 2_355 ?
O1 Ce1 Ce1 119.16(5) . 2_355 ?
O1 Ce1 Cl1 71.84(5) . 2_354 ?
O1 Ce1 Cl1 69.86(5) 2_355 . ?
O1 Ce1 Cl1 81.61(5) . . ?
O1 Ce1 Cl1 135.07(5) 2_355 2_354 ?
O1 Ce1 O1 151.47(5) . 2_355 ?
O1 Ce1 O2 140.22(8) . 2_355 ?
O1 Ce1 O3 107.52(8) . 2_355 ?
O1 Ce1 O3 62.30(9) 2_355 2_355 ?
O1 Ce1 O4 73.55(7) . . ?
O2 Ce1 C1 24.63(9) 2_355 2_355 ?
O2 Ce1 C8 127.79(9) 2_355 2_355 ?
O2 Ce1 Ce1 85.53(6) 2_355 2_355 ?
O2 Ce1 Cl1 90.09(6) 2_355 2_354 ?
O2 Ce1 Cl1 99.62(6) 2_355 . ?
O2 Ce1 O1 50.01(7) 2_355 2_355 ?
O2 Ce1 O3 110.00(8) 2_355 2_355 ?
O2 Ce1 O4 143.66(8) 2_355 . ?
O3 Ce1 C1 91.69(9) . 2_355 ?
O3 Ce1 C1 85.93(9) 2_355 2_355 ?
O3 Ce1 C8 157.58(8) . 2_355 ?
O3 Ce1 C8 25.36(9) 2_355 2_355 ?
O3 Ce1 Ce1 36.56(5) 2_355 2_355 ?
O3 Ce1 Ce1 119.27(5) . 2_355 ?
O3 Ce1 Cl1 71.49(5) . 2_354 ?
O3 Ce1 Cl1 135.42(5) 2_355 2_354 ?
O3 Ce1 Cl1 69.25(5) 2_355 . ?
O3 Ce1 Cl1 82.23(5) . . ?
O3 Ce1 O1 107.75(8) . 2_355 ?
O3 Ce1 O1 67.62(9) . . ?
O3 Ce1 O2 73.14(8) . 2_355 ?
O3 Ce1 O3 151.46(5) . 2_355 ?
O3 Ce1 O4 140.62(8) . . ?
O4 Ce1 C1 127.69(9) . 2_355 ?
O4 Ce1 C8 24.44(9) . 2_355 ?
O4 Ce1 Ce1 85.17(6) . 2_355 ?
O4 Ce1 Cl1 90.75(6) . 2_354 ?
O4 Ce1 Cl1 98.67(6) . . ?
O4 Ce1 O1 109.43(8) . 2_355 ?
O4 Ce1 O3 49.57(8) . 2_355 ?
O5 Ce1 C1 67.83(8) . 2_355 ?
O5 Ce1 C8 67.56(8) . 2_355 ?
O5 Ce1 Ce1 88.42(6) . 2_355 ?
O5 Ce1 Cl1 134.13(7) . . ?
O5 Ce1 Cl1 77.86(7) . 2_354 ?
O5 Ce1 O1 133.33(8) . . ?
O5 Ce1 O1 71.40(8) . 2_355 ?
O5 Ce1 O2 72.48(8) . 2_355 ?
O5 Ce1 O3 133.25(8) . . ?
O5 Ce1 O3 71.56(7) . 2_355 ?
O5 Ce1 O4 72.22(8) . . ?
Ce1 Cl1 Ce1 89.02(2) . 2_355 ?
C10 N1 C11 121.2(4) . . ?
C10 N1 C12 121.1(4) . . ?
C11 N1 C12 117.6(3) . . ?
C1 O1 Ce1 162.4(2) . . ?
C1 O1 Ce1 89.9(2) . 2_354 ?
Ce1 O1 Ce1 103.78(8) . 2_354 ?
C1 O2 Ce1 98.40(19) . 2_354 ?
C8 O3 Ce1 163.4(2) . . ?
C8 O3 Ce1 90.0(2) . 2_354 ?
Ce1 O3 Ce1 103.38(8) . 2_354 ?
C8 O4 Ce1 98.7(2) 2_355 . ?
C10 O5 Ce1 133.5(2) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C3 H3 O4 0.95 2.55 3.187(4) 124.9 . yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 176.6(3) . . . . ?
C1 C2 C9 C7 -178.0(3) . . . . ?
C2 C1 O1 Ce1 -48.4(9) . . . . ?
C2 C1 O1 Ce1 170.3(3) . . . 2_354 ?
C2 C1 O2 Ce1 -169.6(2) . . . 2_354 ?
C2 C3 C4 C5 -176.3(4) . . . . ?
C2 C3 C4 C6 2.2(5) . . . . ?
C3 C2 C9 C7 0.5(5) . . . . ?
C3 C4 C6 C7 -1.1(5) . . . . ?
C4 C6 C7 C8 -175.8(3) . . . 4 ?
C4 C6 C7 C9 -0.2(5) . . . . ?
C5 C4 C6 C7 177.4(4) . . . . ?
C6 C7 C9 C2 0.5(5) . . . . ?
C7 C8 O3 Ce1 -165.3(3) 4_455 . . 2_354 ?
C7 C8 O3 Ce1 50.7(9) 4_455 . . . ?
C8 C7 C9 C2 176.1(3) 4 . . . ?
C9 C2 C3 C4 -1.9(5) . . . . ?
Ce1 C1 O1 Ce1 141.3(7) 2_354 . . . ?
Ce1 C8 O3 Ce1 -144.0(8) 2_354 . . . ?
N1 C10 O5 Ce1 -120.3(3) . . . . ?
O1 C1 C2 C3 6.8(5) . . . . ?
O1 C1 C2 C9 -174.7(3) . . . . ?
O1 C1 O2 Ce1 9.8(3) . . . 2_354 ?
O2 C1 C2 C3 -173.8(3) . . . . ?
O2 C1 C2 C9 4.7(5) . . . . ?
O2 C1 O1 Ce1 -9.1(3) . . . 2_354 ?
O2 C1 O1 Ce1 132.2(6) . . . . ?
O4 C8 O3 Ce1 -133.8(7) 2_354 . . . ?
O4 C8 O3 Ce1 10.2(3) 2_354 . . 2_354 ?
O5 C10 N1 C11 0.7(5) . . . . ?
O5 C10 N1 C12 178.9(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.999(16)
2 0.001(16)

####################################################################### 
# 
# 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_ce1
_database_code_depnum_ccdc_archive 'CCDC 2322751'
loop_
_audit_author_name
_audit_author_address
'Inigo J Vitorica Yrezabal'
;Universidad de Granada
Spain
;
_audit_update_record             
;
2023-12-31 deposited with the CCDC.	2024-06-14 downloaded from the CCDC.
;
_audit_creation_date             2023-12-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H13 Ce O8'
_chemical_formula_sum            'C18 H13 Ce O8'
_chemical_formula_weight         497.40
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
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                   7.9985(14)
_cell_length_b                   12.628(2)
_cell_length_c                   16.058(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1621.9(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9777
_cell_measurement_temperature    285.00
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      3.01
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.855
_exptl_absorpt_correction_T_max  0.0949
_exptl_absorpt_correction_T_min  0.0478
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1290 before and 0.0685 after correction.
The Ratio of minimum to maximum transmission is 0.5538.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.037
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             972
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28766
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.510
_diffrn_reflns_theta_min         2.537
_diffrn_ambient_temperature      285.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.745
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                3663
_reflns_number_total             3723
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_collection       'Bruker Apex3, 2019'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.072
_refine_ls_abs_structure_details 
;
 Flack x determined using 1556 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.006(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         3723
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0163
_refine_ls_R_factor_gt           0.0159
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+0.7600P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0392
_refine_ls_wR_factor_ref         0.0396
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7), C11(H11), C13(H13), C15(H15)
2.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C16(H16A,H16B,H16C)
2.c Idealised tetrahedral OH refined as rotating group:
 O6(H6)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce 1.02181(2) 0.25168(2) 0.45710(2) 0.01595(5) Uani 1 1 d . . . . .
O1 O 0.7893(3) 0.14336(16) 0.54423(13) 0.0242(4) Uani 1 1 d . . . . .
C1 C 0.8454(4) 0.0549(2) 0.51831(17) 0.0212(5) Uani 1 1 d . . . . .
O2 O 0.9479(3) 0.05166(17) 0.45897(13) 0.0294(5) Uani 1 1 d . . . . .
C2 C 0.7955(4) -0.0451(2) 0.56077(18) 0.0234(6) Uani 1 1 d . . . . .
O3 O 0.9730(3) 0.36843(17) 0.57368(14) 0.0279(5) Uani 1 1 d . . . . .
C3 C 0.8238(5) -0.1428(3) 0.5229(2) 0.0291(7) Uani 1 1 d . . . . .
H3 H 0.875963 -0.145006 0.471126 0.035 Uiso 1 1 calc R U . . .
O4 O 0.7199(3) 0.35103(17) 0.62943(14) 0.0260(4) Uani 1 1 d . . . . .
C4 C 0.7755(5) -0.2374(3) 0.56075(19) 0.0322(6) Uani 1 1 d . . . . .
O5 O 0.9011(3) 0.20936(19) 0.30956(15) 0.0374(6) Uani 1 1 d . . . . .
C5 C 0.7080(5) -0.2325(3) 0.6409(2) 0.0336(7) Uani 1 1 d . . . . .
H5 H 0.677862 -0.294561 0.668206 0.040 Uiso 1 1 calc R U . . .
O6 O 0.9063(4) 0.03411(19) 0.29464(14) 0.0371(6) Uani 1 1 d . . . . .
H6 H 0.947737 0.036881 0.341307 0.056 Uiso 1 1 calc R U . . .
C6 C 0.6855(4) -0.1349(3) 0.68010(19) 0.0273(6) Uani 1 1 d . . . . .
O7 O 0.9143(3) 0.41588(16) 0.38254(14) 0.0281(4) Uani 1 1 d . . . . .
C7 C 0.7251(4) -0.0410(2) 0.63979(19) 0.0250(6) Uani 1 1 d . . . . .
H7 H 0.704857 0.023778 0.665348 0.030 Uiso 1 1 calc R U . . .
O8 O 0.7102(3) 0.31997(16) 0.43494(12) 0.0230(4) Uani 1 1 d . . . . .
C8 C 0.7955(8) -0.3420(3) 0.5152(3) 0.0464(12) Uani 1 1 d . . . . .
H8A H 0.730708 -0.340639 0.464849 0.070 Uiso 1 1 calc R U . . .
H8B H 0.757215 -0.398711 0.550120 0.070 Uiso 1 1 calc R U . . .
H8C H 0.911189 -0.352785 0.501700 0.070 Uiso 1 1 calc R U . . .
C9 C 0.8613(4) 0.3935(2) 0.62510(18) 0.0207(5) Uani 1 1 d . . . . .
C10 C 0.9035(4) 0.4806(2) 0.68623(17) 0.0226(6) Uani 1 1 d . . . . .
C11 C 1.0403(4) 0.5451(2) 0.66978(18) 0.0261(6) Uani 1 1 d . . . . .
H11 H 1.107181 0.530508 0.623797 0.031 Uiso 1 1 calc R U . . .
C12 C 1.0797(4) 0.6308(2) 0.72042(19) 0.0284(6) Uani 1 1 d . . . . .
C13 C 0.9812(4) 0.6489(2) 0.79041(18) 0.0253(6) Uani 1 1 d . . . . .
H13 H 1.006868 0.705172 0.825512 0.030 Uiso 1 1 calc R U . . .
C14 C 0.8456(4) 0.5847(2) 0.80892(17) 0.0213(6) Uani 1 1 d . . . . .
C15 C 0.8042(4) 0.5007(2) 0.75599(16) 0.0216(6) Uani 1 1 d . . . . .
H15 H 0.711472 0.458609 0.767160 0.026 Uiso 1 1 calc R U . . .
C16 C 1.2246(5) 0.7028(3) 0.7004(3) 0.0478(10) Uani 1 1 d . . . . .
H16A H 1.186578 0.760111 0.666085 0.072 Uiso 1 1 calc R U . . .
H16B H 1.309094 0.663443 0.671330 0.072 Uiso 1 1 calc R U . . .
H16C H 1.270477 0.730525 0.751193 0.072 Uiso 1 1 calc R U . . .
C17 C 0.7657(4) 0.3854(2) 0.38001(18) 0.0199(5) Uani 1 1 d . . . . .
C18 C 0.8783(4) 0.1313(3) 0.26719(19) 0.0285(6) 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 O1 2.517(2) 4_556 ?
Ce1 O1 2.700(2) . ?
Ce1 O2 2.594(2) . ?
Ce1 O3 2.415(2) . ?
Ce1 O4 2.474(2) 4_556 ?
Ce1 O5 2.613(2) . ?
Ce1 O7 2.544(2) . ?
Ce1 O8 2.661(2) . ?
Ce1 O8 2.469(2) 4_556 ?
O1 C1 1.274(4) . ?
C1 O2 1.257(4) . ?
C1 C2 1.490(4) . ?
C2 C3 1.394(5) . ?
C2 C7 1.389(4) . ?
O3 C9 1.257(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.395(5) . ?
O4 C9 1.254(4) . ?
C4 C5 1.397(4) . ?
C4 C8 1.518(5) . ?
O5 C18 1.211(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.395(5) . ?
O6 H6 0.8200 . ?
O6 C18 1.324(4) . ?
C6 C7 1.388(4) . ?
C6 C18 1.489(4) 2_655 ?
O7 C17 1.250(4) . ?
C7 H7 0.9300 . ?
O8 C17 1.287(3) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.513(4) . ?
C10 C11 1.389(4) . ?
C10 C15 1.397(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.391(4) . ?
C12 C13 1.392(4) . ?
C12 C16 1.507(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.386(4) . ?
C14 C15 1.399(4) . ?
C14 C17 1.496(4) 2_665 ?
C15 H15 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?

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 O1 148.97(3) 4_556 . ?
O1 Ce1 O2 134.96(8) 4_556 . ?
O1 Ce1 O5 114.46(8) 4_556 . ?
O1 Ce1 O7 81.61(7) 4_556 . ?
O1 Ce1 O8 128.63(7) 4_556 . ?
O2 Ce1 O1 48.97(7) . . ?
O2 Ce1 O5 74.17(7) . . ?
O2 Ce1 O8 95.94(8) . . ?
O3 Ce1 O1 79.77(7) . 4_556 ?
O3 Ce1 O1 78.24(7) . . ?
O3 Ce1 O2 123.27(7) . . ?
O3 Ce1 O4 149.19(8) . 4_556 ?
O3 Ce1 O5 140.17(8) . . ?
O3 Ce1 O7 79.20(8) . . ?
O3 Ce1 O8 77.17(7) . 4_556 ?
O3 Ce1 O8 75.79(7) . . ?
O4 Ce1 O1 74.16(7) 4_556 4_556 ?
O4 Ce1 O1 117.81(7) 4_556 . ?
O4 Ce1 O2 69.03(7) 4_556 . ?
O4 Ce1 O5 67.69(8) 4_556 . ?
O4 Ce1 O7 112.30(7) 4_556 . ?
O4 Ce1 O8 133.98(7) 4_556 . ?
O5 Ce1 O1 96.41(8) . . ?
O5 Ce1 O8 66.37(7) . . ?
O7 Ce1 O1 115.09(7) . . ?
O7 Ce1 O2 136.22(7) . . ?
O7 Ce1 O5 67.37(7) . . ?
O7 Ce1 O8 49.94(6) . . ?
O8 Ce1 O1 82.58(7) 4_556 . ?
O8 Ce1 O1 65.68(6) . . ?
O8 Ce1 O1 71.34(7) 4_556 4_556 ?
O8 Ce1 O2 76.95(8) 4_556 . ?
O8 Ce1 O4 79.13(7) 4_556 4_556 ?
O8 Ce1 O5 141.91(7) 4_556 . ?
O8 Ce1 O7 146.66(7) 4_556 . ?
O8 Ce1 O8 141.66(5) 4_556 . ?
Ce1 O1 Ce1 108.32(7) 4_456 . ?
C1 O1 Ce1 139.3(2) . 4_456 ?
C1 O1 Ce1 91.85(17) . . ?
O1 C1 C2 120.0(3) . . ?
O2 C1 O1 120.4(3) . . ?
O2 C1 C2 119.6(3) . . ?
C1 O2 Ce1 97.23(18) . . ?
C3 C2 C1 120.5(3) . . ?
C7 C2 C1 119.7(3) . . ?
C7 C2 C3 119.8(3) . . ?
C9 O3 Ce1 141.1(2) . . ?
C2 C3 H3 119.3 . . ?
C2 C3 C4 121.5(3) . . ?
C4 C3 H3 119.3 . . ?
C9 O4 Ce1 140.4(2) . 4_456 ?
C3 C4 C5 118.1(3) . . ?
C3 C4 C8 120.3(3) . . ?
C5 C4 C8 121.6(3) . . ?
C18 O5 Ce1 137.0(2) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.3(3) . . ?
C6 C5 H5 119.8 . . ?
C18 O6 H6 109.5 . . ?
C5 C6 C18 119.7(3) . 2_655 ?
C7 C6 C5 121.0(3) . . ?
C7 C6 C18 119.3(3) . 2_655 ?
C17 O7 Ce1 94.91(17) . . ?
C2 C7 H7 120.4 . . ?
C6 C7 C2 119.1(3) . . ?
C6 C7 H7 120.4 . . ?
Ce1 O8 Ce1 111.04(7) 4_456 . ?
C17 O8 Ce1 88.67(17) . . ?
C17 O8 Ce1 157.92(19) . 4_456 ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O3 C9 C10 116.8(3) . . ?
O4 C9 O3 124.7(3) . . ?
O4 C9 C10 118.5(3) . . ?
C11 C10 C9 118.6(3) . . ?
C11 C10 C15 119.6(3) . . ?
C15 C10 C9 121.7(3) . . ?
C10 C11 H11 119.2 . . ?
C10 C11 C12 121.6(3) . . ?
C12 C11 H11 119.2 . . ?
C11 C12 C13 118.1(3) . . ?
C11 C12 C16 121.3(3) . . ?
C13 C12 C16 120.6(3) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 C12 121.4(3) . . ?
C14 C13 H13 119.3 . . ?
C13 C14 C15 119.9(3) . . ?
C13 C14 C17 118.8(3) . 2_665 ?
C15 C14 C17 121.0(3) . 2_665 ?
C10 C15 C14 119.4(3) . . ?
C10 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O7 C17 O8 120.2(3) . . ?
O7 C17 C14 120.8(3) . 2_664 ?
O8 C17 C14 118.7(3) . 2_664 ?
O5 C18 O6 122.8(3) . . ?
O5 C18 C6 123.7(3) . 2_654 ?
O6 C18 C6 113.5(3) . 2_654 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O6 H6 O2 0.82 1.90 2.669(3) 156.0 . yes
O6 H6 O4 0.82 2.64 3.143(3) 121.3 4_556 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ce1 O1 C1 O2 108.8(3) 4_456 . . . ?
Ce1 O1 C1 O2 -12.6(3) . . . . ?
Ce1 O1 C1 C2 164.7(2) . . . . ?
Ce1 O1 C1 C2 -73.9(4) 4_456 . . . ?
Ce1 O3 C9 O4 2.9(5) . . . . ?
Ce1 O3 C9 C10 -177.7(2) . . . . ?
Ce1 O4 C9 O3 -22.1(5) 4_456 . . . ?
Ce1 O4 C9 C10 158.5(2) 4_456 . . . ?
Ce1 O5 C18 O6 5.0(6) . . . . ?
Ce1 O5 C18 C6 -175.7(2) . . . 2_654 ?
Ce1 O7 C17 O8 26.3(3) . . . . ?
Ce1 O7 C17 C14 -147.6(2) . . . 2_664 ?
Ce1 O8 C17 O7 -25.0(3) . . . . ?
Ce1 O8 C17 O7 129.0(4) 4_456 . . . ?
Ce1 O8 C17 C14 149.0(2) . . . 2_664 ?
Ce1 O8 C17 C14 -57.1(6) 4_456 . . 2_664 ?
O1 C1 O2 Ce1 13.2(3) . . . . ?
O1 C1 C2 C3 165.4(3) . . . . ?
O1 C1 C2 C7 -16.6(4) . . . . ?
C1 C2 C3 C4 -178.9(3) . . . . ?
C1 C2 C7 C6 -177.4(3) . . . . ?
O2 C1 C2 C3 -17.3(5) . . . . ?
O2 C1 C2 C7 160.7(3) . . . . ?
C2 C1 O2 Ce1 -164.1(2) . . . . ?
C2 C3 C4 C5 -4.4(6) . . . . ?
C2 C3 C4 C8 175.2(4) . . . . ?
O3 C9 C10 C11 16.1(4) . . . . ?
O3 C9 C10 C15 -167.0(3) . . . . ?
C3 C2 C7 C6 0.6(5) . . . . ?
C3 C4 C5 C6 1.9(5) . . . . ?
O4 C9 C10 C11 -164.5(3) . . . . ?
O4 C9 C10 C15 12.4(4) . . . . ?
C4 C5 C6 C7 1.8(5) . . . . ?
C4 C5 C6 C18 -176.8(3) . . . 2_655 ?
C5 C6 C7 C2 -3.1(5) . . . . ?
C7 C2 C3 C4 3.2(5) . . . . ?
C8 C4 C5 C6 -177.7(4) . . . . ?
C9 C10 C11 C12 175.8(3) . . . . ?
C9 C10 C15 C14 -177.7(3) . . . . ?
C10 C11 C12 C13 2.1(5) . . . . ?
C10 C11 C12 C16 -177.8(3) . . . . ?
C11 C10 C15 C14 -0.9(4) . . . . ?
C11 C12 C13 C14 -1.1(5) . . . . ?
C12 C13 C14 C15 -0.9(5) . . . . ?
C12 C13 C14 C17 -173.9(3) . . . 2_665 ?
C13 C14 C15 C10 1.9(4) . . . . ?
C15 C10 C11 C12 -1.2(5) . . . . ?
C16 C12 C13 C14 178.8(3) . . . . ?
C17 C14 C15 C10 174.7(3) 2_665 . . . ?
C18 C6 C7 C2 175.5(3) 2_655 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
