# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2333439'
loop_
_audit_author_name
_audit_author_address
'Ying Shi'
;Nankai University
China
;
_audit_update_record             
;
2024-02-17 deposited with the CCDC.	2024-05-30 downloaded from the CCDC.
;
_audit_creation_date             2024-02-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H25 Ce N4 O7'
_chemical_formula_sum            'C29 H25 Ce N4 O7'
_chemical_formula_weight         681.65
_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'
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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   20.0632(7)
_cell_length_b                   9.1635(3)
_cell_length_c                   32.5260(10)
_cell_angle_alpha                90
_cell_angle_beta                 107.488(3)
_cell_angle_gamma                90
_cell_volume                     5703.5(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    13073
_cell_measurement_temperature    293
_cell_measurement_theta_max      28.7930
_cell_measurement_theta_min      3.3350
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.649
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72230
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       blcok
_exptl_crystal_F_000             2728
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.894
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            25129
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.894
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.071
_diffrn_reflns_theta_min         2.841
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2116
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      4.00  87.00   1.00   10.00    --   18.47  57.00  60.00   83
  2  ω    -26.00  89.00   1.00   10.00    --   18.47  19.00   0.00  115
  3  ω     -1.00  89.00   1.00   10.00    --   18.47  77.00-180.00   90
  4  ω    -19.00   7.00   1.00   10.00    --   18.47 -99.00 -60.00   26
  5  ω     22.00  60.00   1.00   10.00    --   18.47 -99.00 -60.00   38
  6  ω     70.00  95.00   1.00   10.00    --   18.47-178.00 -90.00   25
  7  ω     42.00  80.00   1.00   10.00    --   18.47 178.00-150.00   38
  8  ω    -76.00 -42.00   1.00   10.00    --  -19.64 124.00  -3.00   34
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0146354000
_diffrn_orient_matrix_UB_12      0.0175878000
_diffrn_orient_matrix_UB_13      0.0166990000
_diffrn_orient_matrix_UB_21      -0.0304338000
_diffrn_orient_matrix_UB_22      0.0270023000
_diffrn_orient_matrix_UB_23      -0.0155178000
_diffrn_orient_matrix_UB_31      -0.0153138000
_diffrn_orient_matrix_UB_32      -0.0703412000
_diffrn_orient_matrix_UB_33      -0.0017566000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6054
_reflns_number_total             6826
_reflns_odcompleteness_completeness 99.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.627
_refine_diff_density_min         -0.819
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         6826
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0276
_refine_ls_restrained_S_all      1.108
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0133P)²+6.0447P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0508
_refine_ls_wR_factor_ref         0.0536
_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
2.a Aromatic/amide H refined with riding coordinates:
 C21(H21), C13(H13), C3(H3), C5(H5), C20(H20), C10(H10), C7(H7), C18(H18),
 C22(H22), C17(H17), C16(H16), C14(H14), C23(H23)
2.b Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C29(H29A,H29B,
 H29C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce 0.03904(2) -0.02647(2) 0.20010(2) 0.00795(4) Uani 1 1 d . . . . .
O6 O 0.06713(8) -0.13649(16) 0.27671(5) 0.0121(3) Uani 1 1 d . . . . .
O4 O 0.09463(8) -0.13401(18) 0.14543(5) 0.0151(4) Uani 1 1 d . . . . .
O7 O 0.01093(9) -0.28505(17) 0.30818(5) 0.0174(4) Uani 1 1 d . . . . .
O2 O 0.45450(8) -0.33284(17) 0.19937(5) 0.0130(3) Uani 1 1 d . . . . .
O3 O 0.15867(8) -0.13726(18) 0.21394(5) 0.0166(4) Uani 1 1 d . . . . .
O5 O 0.08113(8) 0.16903(17) 0.16196(5) 0.0157(4) Uani 1 1 d . . . . .
O1 O 0.39267(8) -0.35445(17) 0.24603(5) 0.0138(3) Uani 1 1 d . . . . .
N3 N 0.06491(10) 0.0294(2) -0.12466(6) 0.0147(4) Uani 1 1 d . . . . .
N2 N 0.29538(10) 0.0520(2) -0.00931(6) 0.0189(5) Uani 1 1 d . . . . .
N4 N 0.16714(11) 0.3347(2) 0.18174(7) 0.0243(5) Uani 1 1 d . . . . .
N1 N 0.53802(12) 0.2489(3) 0.01198(7) 0.0315(6) Uani 1 1 d . . . . .
C2 C 0.33836(11) -0.2406(2) 0.17914(7) 0.0094(5) Uani 1 1 d . . . . .
C8 C 0.15295(12) -0.1434(2) 0.17420(7) 0.0108(5) Uani 1 1 d . . . . .
C21 C 0.05519(13) -0.0257(3) -0.08868(8) 0.0201(5) Uani 1 1 d . . . . .
H21 H 0.0102 -0.0539 -0.0896 0.024 Uiso 1 1 calc R . . . .
C13 C 0.34799(13) -0.0089(3) 0.06501(7) 0.0179(5) Uani 1 1 d . . . . .
H13 H 0.3872 -0.0066 0.0892 0.021 Uiso 1 1 calc R . . . .
C1 C 0.40022(12) -0.3142(2) 0.21053(7) 0.0103(5) Uani 1 1 d . . . . .
C0AA C 0.21829(11) -0.1610(2) 0.16126(7) 0.0095(5) Uani 1 1 d . . . . .
C6 C 0.28194(12) -0.1330(3) 0.10920(7) 0.0130(5) Uani 1 1 d . . . . .
C28 C 0.19434(18) 0.4826(3) 0.18707(13) 0.0486(9) Uani 1 1 d . . . . .
H28A H 0.2097 0.5083 0.1628 0.073 Uiso 1 1 calc GR . . . .
H28B H 0.2330 0.4885 0.2130 0.073 Uiso 1 1 calc GR . . . .
H28C H 0.1583 0.5487 0.1890 0.073 Uiso 1 1 calc GR . . . .
C24 C 0.05684(12) -0.2638(2) 0.28992(7) 0.0141(5) Uani 1 1 d . . . . .
C12 C 0.35093(13) 0.0522(3) 0.02625(7) 0.0170(5) Uani 1 1 d . . . . .
C3 C 0.27809(11) -0.2177(2) 0.19087(7) 0.0091(4) Uani 1 1 d . . . . .
H3 H 0.2776 -0.2403 0.2187 0.011 Uiso 1 1 calc R . . . .
C5 C 0.22068(12) -0.1186(2) 0.12067(7) 0.0128(5) Uani 1 1 d . . . . .
H5 H 0.1809 -0.0801 0.1009 0.015 Uiso 1 1 calc R . . . .
C20 C 0.10791(13) -0.0430(3) -0.05029(8) 0.0222(6) Uani 1 1 d . . . . .
H20 H 0.0983 -0.0837 -0.0265 0.027 Uiso 1 1 calc R . . . .
C19 C 0.17551(13) 0.0009(3) -0.04746(7) 0.0162(5) Uani 1 1 d . . . . .
C15 C 0.41550(13) 0.1204(3) 0.02187(8) 0.0188(5) Uani 1 1 d . . . . .
C10 C 0.22907(12) -0.0740(3) 0.03036(7) 0.0167(5) Uani 1 1 d . . . . .
H10 H 0.1873 -0.1173 0.0306 0.020 Uiso 1 1 calc R . . . .
C7 C 0.34016(11) -0.1977(2) 0.13864(7) 0.0113(5) Uani 1 1 d . . . . .
H7 H 0.3807 -0.2120 0.1309 0.014 Uiso 1 1 calc R . . . .
C9 C 0.28673(12) -0.0732(3) 0.06761(7) 0.0145(5) Uani 1 1 d . . . . .
C11 C 0.23544(13) -0.0086(3) -0.00708(7) 0.0167(5) Uani 1 1 d . . . . .
C18 C 0.52753(14) 0.2354(3) 0.05044(8) 0.0262(6) Uani 1 1 d . . . . .
H18 H 0.5621 0.2699 0.0745 0.031 Uiso 1 1 calc R . . . .
C26 C 0.09983(13) 0.2996(3) 0.16775(8) 0.0191(5) Uani 1 1 d . . . . .
C25 C 0.10110(13) -0.3893(3) 0.28364(9) 0.0246(6) Uani 1 1 d . . . . .
H25A H 0.0723 -0.4742 0.2748 0.037 Uiso 1 1 calc GR . . . .
H25B H 0.1368 -0.4092 0.3102 0.037 Uiso 1 1 calc GR . . . .
H25C H 0.1225 -0.3646 0.2618 0.037 Uiso 1 1 calc GR . . . .
C22 C 0.13023(13) 0.0682(3) -0.12176(8) 0.0248(6) Uani 1 1 d . . . . .
H22 H 0.1389 0.1041 -0.1464 0.030 Uiso 1 1 calc R . . . .
C17 C 0.48629(15) 0.1978(3) -0.02167(9) 0.0341(7) Uani 1 1 d . . . . .
H17 H 0.4918 0.2057 -0.0490 0.041 Uiso 1 1 calc R . . . .
C27 C 0.04556(16) 0.4166(3) 0.15860(12) 0.0449(9) Uani 1 1 d . . . . .
H27A H 0.0500 0.4765 0.1353 0.067 Uiso 1 1 calc GR . . . .
H27B H 0.0519 0.4756 0.1839 0.067 Uiso 1 1 calc GR . . . .
H27C H 0.0000 0.3730 0.1507 0.067 Uiso 1 1 calc GR . . . .
C16 C 0.42579(14) 0.1348(3) -0.01854(8) 0.0289(7) Uani 1 1 d . . . . .
H16 H 0.3920 0.1020 -0.0431 0.035 Uiso 1 1 calc R . . . .
C14 C 0.46848(13) 0.1733(3) 0.05683(8) 0.0203(6) Uani 1 1 d . . . . .
H14 H 0.4643 0.1670 0.0845 0.024 Uiso 1 1 calc R . . . .
C23 C 0.18599(13) 0.0585(3) -0.08446(8) 0.0251(6) Uani 1 1 d . . . . .
H23 H 0.2301 0.0903 -0.0842 0.030 Uiso 1 1 calc R . . . .
C29 C 0.22012(14) 0.2205(3) 0.18996(10) 0.0326(7) Uani 1 1 d . . . . .
H29A H 0.2261 0.1889 0.1632 0.049 Uiso 1 1 calc GR . . . .
H29B H 0.2055 0.1395 0.2039 0.049 Uiso 1 1 calc GR . . . .
H29C H 0.2636 0.2580 0.2083 0.049 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ce1 Ce1 4.0056(3) 2 ?
Ce1 O6 2.5883(15) . ?
Ce1 O6 2.6622(16) 2 ?
Ce1 O4 2.5632(16) . ?
Ce1 O7 2.5554(16) 2 ?
Ce1 O2 2.4498(15) 3_455 ?
Ce1 O3 2.5189(16) . ?
Ce1 O5 2.4680(16) . ?
Ce1 O1 2.4472(15) 4 ?
Ce1 N3 2.7012(18) 5 ?
Ce1 C8 2.870(2) . ?
Ce1 C24 2.985(2) 2 ?
O6 Ce1 2.6621(16) 2 ?
O6 C24 1.281(3) . ?
O4 C8 1.263(3) . ?
O7 Ce1 2.5553(16) 2 ?
O7 C24 1.252(3) . ?
O2 Ce1 2.4497(15) 3_545 ?
O2 C1 1.259(3) . ?
O3 C8 1.264(3) . ?
O5 C26 1.251(3) . ?
O1 Ce1 2.4471(15) 4_545 ?
O1 C1 1.264(3) . ?
N3 Ce1 2.7012(18) 5 ?
N3 C21 1.341(3) . ?
N3 C22 1.333(3) . ?
N2 C12 1.343(3) . ?
N2 C11 1.346(3) . ?
N4 C28 1.451(3) . ?
N4 C26 1.329(3) . ?
N4 C29 1.458(3) . ?
N1 C18 1.335(3) . ?
N1 C17 1.346(3) . ?
C2 C1 1.509(3) . ?
C2 C3 1.389(3) . ?
C2 C7 1.386(3) . ?
C8 C0AA 1.501(3) . ?
C21 H21 0.9300 . ?
C21 C20 1.382(3) . ?
C13 H13 0.9300 . ?
C13 C12 1.397(3) . ?
C13 C9 1.388(3) . ?
C0AA C3 1.394(3) . ?
C0AA C5 1.391(3) . ?
C6 C5 1.394(3) . ?
C6 C7 1.400(3) . ?
C6 C9 1.489(3) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C24 Ce1 2.985(2) 2 ?
C24 C25 1.504(3) . ?
C12 C15 1.484(3) . ?
C3 H3 0.9300 . ?
C5 H5 0.9300 . ?
C20 H20 0.9300 . ?
C20 C19 1.391(3) . ?
C19 C11 1.493(3) . ?
C19 C23 1.387(3) . ?
C15 C16 1.397(3) . ?
C15 C14 1.390(3) . ?
C10 H10 0.9300 . ?
C10 C9 1.401(3) . ?
C10 C11 1.397(3) . ?
C7 H7 0.9300 . ?
C18 H18 0.9300 . ?
C18 C14 1.385(3) . ?
C26 C27 1.493(4) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C22 H22 0.9300 . ?
C22 C23 1.384(3) . ?
C17 H17 0.9300 . ?
C17 C16 1.375(4) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C16 H16 0.9300 . ?
C14 H14 0.9300 . ?
C23 H23 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 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
O6 Ce1 Ce1 40.97(3) . 2 ?
O6 Ce1 Ce1 39.60(3) 2 2 ?
O6 Ce1 O6 62.68(6) . 2 ?
O6 Ce1 N3 77.79(5) 2 5 ?
O6 Ce1 N3 139.11(5) . 5 ?
O6 Ce1 C8 100.08(6) . . ?
O6 Ce1 C8 135.82(6) 2 . ?
O6 Ce1 C24 25.41(6) 2 2 ?
O6 Ce1 C24 64.69(5) . 2 ?
O4 Ce1 Ce1 156.91(4) . 2 ?
O4 Ce1 O6 120.27(5) . . ?
O4 Ce1 O6 127.08(5) . 2 ?
O4 Ce1 N3 75.16(5) . 5 ?
O4 Ce1 C8 26.10(5) . . ?
O4 Ce1 C24 102.96(6) . 2 ?
O7 Ce1 Ce1 81.30(4) 2 2 ?
O7 Ce1 O6 72.86(5) 2 . ?
O7 Ce1 O6 49.96(5) 2 2 ?
O7 Ce1 O4 79.00(5) 2 . ?
O7 Ce1 N3 73.95(6) 2 5 ?
O7 Ce1 C8 86.83(6) 2 . ?
O7 Ce1 C24 24.58(6) 2 2 ?
O2 Ce1 Ce1 64.51(4) 3_455 2 ?
O2 Ce1 O6 103.96(5) 3_455 . ?
O2 Ce1 O6 70.52(5) 3_455 2 ?
O2 Ce1 O4 135.73(5) 3_455 . ?
O2 Ce1 O7 114.96(5) 3_455 2 ?
O2 Ce1 O3 155.98(5) 3_455 . ?
O2 Ce1 O5 79.04(5) 3_455 . ?
O2 Ce1 N3 69.83(5) 3_455 5 ?
O2 Ce1 C8 151.35(6) 3_455 . ?
O2 Ce1 C24 93.55(6) 3_455 2 ?
O3 Ce1 Ce1 116.04(4) . 2 ?
O3 Ce1 O6 75.58(5) . . ?
O3 Ce1 O6 126.68(5) . 2 ?
O3 Ce1 O4 51.62(5) . . ?
O3 Ce1 O7 88.15(5) . 2 ?
O3 Ce1 N3 126.32(5) . 5 ?
O3 Ce1 C8 26.10(5) . . ?
O3 Ce1 C24 107.30(6) . 2 ?
O5 Ce1 Ce1 133.12(4) . 2 ?
O5 Ce1 O6 139.31(5) . . ?
O5 Ce1 O6 147.25(5) . 2 ?
O5 Ce1 O4 69.17(5) . . ?
O5 Ce1 O7 143.40(5) . 2 ?
O5 Ce1 O3 86.03(5) . . ?
O5 Ce1 N3 80.68(6) . 5 ?
O5 Ce1 C8 72.57(6) . . ?
O5 Ce1 C24 155.86(5) . 2 ?
O1 Ce1 Ce1 72.01(4) 4 2 ?
O1 Ce1 O6 111.39(5) 4 2 ?
O1 Ce1 O6 69.43(5) 4 . ?
O1 Ce1 O4 118.53(5) 4 . ?
O1 Ce1 O7 142.21(5) 4 2 ?
O1 Ce1 O2 77.14(5) 4 3_455 ?
O1 Ce1 O3 80.40(5) 4 . ?
O1 Ce1 O5 71.92(5) 4 . ?
O1 Ce1 N3 140.37(6) 4 5 ?
O1 Ce1 C8 97.27(6) 4 . ?
O1 Ce1 C24 129.19(6) 4 2 ?
N3 Ce1 Ce1 110.67(4) 5 2 ?
N3 Ce1 C8 101.25(6) 5 . ?
N3 Ce1 C24 75.20(6) 5 2 ?
C8 Ce1 Ce1 141.04(4) . 2 ?
C8 Ce1 C24 110.85(6) . 2 ?
C24 Ce1 Ce1 59.35(5) 2 2 ?
Ce1 O6 Ce1 99.43(5) . 2 ?
C24 O6 Ce1 91.53(14) . 2 ?
C24 O6 Ce1 131.83(14) . . ?
C8 O4 Ce1 90.65(13) . . ?
C24 O7 Ce1 97.31(14) . 2 ?
C1 O2 Ce1 138.74(14) . 3_545 ?
C8 O3 Ce1 92.66(13) . . ?
C26 O5 Ce1 138.68(15) . . ?
C1 O1 Ce1 130.30(14) . 4_545 ?
C21 N3 Ce1 120.92(16) . 5 ?
C22 N3 Ce1 122.75(15) . 5 ?
C22 N3 C21 115.8(2) . . ?
C12 N2 C11 118.5(2) . . ?
C28 N4 C29 114.9(2) . . ?
C26 N4 C28 125.1(2) . . ?
C26 N4 C29 119.9(2) . . ?
C18 N1 C17 115.4(2) . . ?
C3 C2 C1 119.3(2) . . ?
C7 C2 C1 121.3(2) . . ?
C7 C2 C3 119.4(2) . . ?
O4 C8 Ce1 63.25(12) . . ?
O4 C8 O3 122.3(2) . . ?
O4 C8 C0AA 119.5(2) . . ?
O3 C8 Ce1 61.24(12) . . ?
O3 C8 C0AA 118.22(19) . . ?
C0AA C8 Ce1 164.12(15) . . ?
N3 C21 H21 118.0 . . ?
N3 C21 C20 124.0(2) . . ?
C20 C21 H21 118.0 . . ?
C12 C13 H13 119.9 . . ?
C9 C13 H13 119.9 . . ?
C9 C13 C12 120.2(2) . . ?
O2 C1 O1 125.1(2) . . ?
O2 C1 C2 118.21(19) . . ?
O1 C1 C2 116.6(2) . . ?
C3 C0AA C8 119.3(2) . . ?
C5 C0AA C8 121.2(2) . . ?
C5 C0AA C3 119.5(2) . . ?
C5 C6 C7 118.6(2) . . ?
C5 C6 C9 120.7(2) . . ?
C7 C6 C9 120.6(2) . . ?
N4 C28 H28A 109.5 . . ?
N4 C28 H28B 109.5 . . ?
N4 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O6 C24 Ce1 63.06(12) . 2 ?
O6 C24 C25 119.3(2) . . ?
O7 C24 Ce1 58.11(12) . 2 ?
O7 C24 O6 121.1(2) . . ?
O7 C24 C25 119.6(2) . . ?
C25 C24 Ce1 176.35(17) . 2 ?
N2 C12 C13 121.8(2) . . ?
N2 C12 C15 116.1(2) . . ?
C13 C12 C15 122.0(2) . . ?
C2 C3 C0AA 120.4(2) . . ?
C2 C3 H3 119.8 . . ?
C0AA C3 H3 119.8 . . ?
C0AA C5 C6 120.8(2) . . ?
C0AA C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C21 C20 H20 120.2 . . ?
C21 C20 C19 119.5(2) . . ?
C19 C20 H20 120.2 . . ?
C20 C19 C11 123.6(2) . . ?
C23 C19 C20 116.8(2) . . ?
C23 C19 C11 119.6(2) . . ?
C16 C15 C12 120.7(2) . . ?
C14 C15 C12 122.9(2) . . ?
C14 C15 C16 116.4(2) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 H10 120.5 . . ?
C11 C10 C9 118.9(2) . . ?
C2 C7 C6 121.0(2) . . ?
C2 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C13 C9 C6 120.8(2) . . ?
C13 C9 C10 117.7(2) . . ?
C10 C9 C6 121.4(2) . . ?
N2 C11 C19 115.2(2) . . ?
N2 C11 C10 122.7(2) . . ?
C10 C11 C19 122.1(2) . . ?
N1 C18 H18 117.9 . . ?
N1 C18 C14 124.2(2) . . ?
C14 C18 H18 117.9 . . ?
O5 C26 N4 120.8(2) . . ?
O5 C26 C27 119.3(2) . . ?
N4 C26 C27 119.9(2) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N3 C22 H22 117.9 . . ?
N3 C22 C23 124.3(2) . . ?
C23 C22 H22 117.9 . . ?
N1 C17 H17 117.7 . . ?
N1 C17 C16 124.6(3) . . ?
C16 C17 H17 117.7 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C15 C16 H16 120.2 . . ?
C17 C16 C15 119.5(2) . . ?
C17 C16 H16 120.2 . . ?
C15 C14 H14 120.0 . . ?
C18 C14 C15 119.9(2) . . ?
C18 C14 H14 120.0 . . ?
C19 C23 H23 120.3 . . ?
C22 C23 C19 119.4(2) . . ?
C22 C23 H23 120.3 . . ?
N4 C29 H29A 109.5 . . ?
N4 C29 H29B 109.5 . . ?
N4 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

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 O6 C24 Ce1 -104.12(16) . . . 2 ?
Ce1 O6 C24 O7 -3.6(2) 2 . . . ?
Ce1 O6 C24 O7 -107.8(2) . . . . ?
Ce1 O6 C24 C25 72.7(3) . . . . ?
Ce1 O6 C24 C25 176.86(18) 2 . . . ?
Ce1 O4 C8 O3 17.1(2) . . . . ?
Ce1 O4 C8 C0AA -162.25(18) . . . . ?
Ce1 O7 C24 O6 3.8(2) 2 . . . ?
Ce1 O7 C24 C25 -176.68(18) 2 . . . ?
Ce1 O2 C1 O1 45.2(3) 3_545 . . . ?
Ce1 O2 C1 C2 -133.71(18) 3_545 . . . ?
Ce1 O3 C8 O4 -17.4(2) . . . . ?
Ce1 O3 C8 C0AA 161.93(17) . . . . ?
Ce1 O5 C26 N4 98.7(3) . . . . ?
Ce1 O5 C26 C27 -81.5(3) . . . . ?
Ce1 O1 C1 O2 -15.8(3) 4_545 . . . ?
Ce1 O1 C1 C2 163.07(13) 4_545 . . . ?
Ce1 N3 C21 C20 172.3(2) 5 . . . ?
Ce1 N3 C22 C23 -173.9(2) 5 . . . ?
Ce1 C8 C0AA C3 105.0(5) . . . . ?
Ce1 C8 C0AA C5 -73.5(6) . . . . ?
O4 C8 C0AA C3 -159.3(2) . . . . ?
O4 C8 C0AA C5 22.2(3) . . . . ?
O3 C8 C0AA C3 21.3(3) . . . . ?
O3 C8 C0AA C5 -157.2(2) . . . . ?
N3 C21 C20 C19 1.3(4) . . . . ?
N3 C22 C23 C19 2.2(4) . . . . ?
N2 C12 C15 C16 -22.0(4) . . . . ?
N2 C12 C15 C14 157.9(2) . . . . ?
N1 C18 C14 C15 -0.1(4) . . . . ?
N1 C17 C16 C15 -0.2(5) . . . . ?
C8 C0AA C3 C2 177.36(19) . . . . ?
C8 C0AA C5 C6 178.9(2) . . . . ?
C21 N3 C22 C23 -1.9(4) . . . . ?
C21 C20 C19 C11 177.9(2) . . . . ?
C21 C20 C19 C23 -1.0(4) . . . . ?
C13 C12 C15 C16 157.8(3) . . . . ?
C13 C12 C15 C14 -22.3(4) . . . . ?
C1 C2 C3 C0AA -174.71(19) . . . . ?
C1 C2 C7 C6 178.2(2) . . . . ?
C28 N4 C26 O5 176.2(3) . . . . ?
C28 N4 C26 C27 -3.6(4) . . . . ?
C12 N2 C11 C19 177.7(2) . . . . ?
C12 N2 C11 C10 -1.4(4) . . . . ?
C12 C13 C9 C6 -177.4(2) . . . . ?
C12 C13 C9 C10 0.0(4) . . . . ?
C12 C15 C16 C17 -179.7(3) . . . . ?
C12 C15 C14 C18 179.8(2) . . . . ?
C3 C2 C1 O2 -179.4(2) . . . . ?
C3 C2 C1 O1 1.6(3) . . . . ?
C3 C2 C7 C6 -0.7(3) . . . . ?
C3 C0AA C5 C6 0.4(3) . . . . ?
C5 C0AA C3 C2 -4.1(3) . . . . ?
C5 C6 C7 C2 -2.9(3) . . . . ?
C5 C6 C9 C13 142.1(2) . . . . ?
C5 C6 C9 C10 -35.2(3) . . . . ?
C20 C19 C11 N2 -173.8(2) . . . . ?
C20 C19 C11 C10 5.3(4) . . . . ?
C20 C19 C23 C22 -0.6(4) . . . . ?
C7 C2 C1 O2 1.6(3) . . . . ?
C7 C2 C1 O1 -177.4(2) . . . . ?
C7 C2 C3 C0AA 4.3(3) . . . . ?
C7 C6 C5 C0AA 3.0(3) . . . . ?
C7 C6 C9 C13 -34.3(3) . . . . ?
C7 C6 C9 C10 148.5(2) . . . . ?
C9 C13 C12 N2 0.5(4) . . . . ?
C9 C13 C12 C15 -179.3(2) . . . . ?
C9 C6 C5 C0AA -173.4(2) . . . . ?
C9 C6 C7 C2 173.5(2) . . . . ?
C9 C10 C11 N2 1.9(4) . . . . ?
C9 C10 C11 C19 -177.2(2) . . . . ?
C11 N2 C12 C13 0.2(4) . . . . ?
C11 N2 C12 C15 -180.0(2) . . . . ?
C11 C19 C23 C22 -179.5(2) . . . . ?
C11 C10 C9 C13 -1.1(4) . . . . ?
C11 C10 C9 C6 176.3(2) . . . . ?
C18 N1 C17 C16 -0.1(5) . . . . ?
C22 N3 C21 C20 0.1(4) . . . . ?
C17 N1 C18 C14 0.3(4) . . . . ?
C16 C15 C14 C18 -0.3(4) . . . . ?
C14 C15 C16 C17 0.4(4) . . . . ?
C23 C19 C11 N2 5.0(3) . . . . ?
C23 C19 C11 C10 -175.8(2) . . . . ?
C29 N4 C26 O5 0.8(4) . . . . ?
C29 N4 C26 C27 -179.0(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.008
_oxdiff_exptl_absorpt_empirical_full_min 0.664
