# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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_C7-Ce
_database_code_depnum_ccdc_archive 'CCDC 2094467'
loop_
_audit_author_name
_audit_author_address
'Yuting Bai'
;Shanxi University, China
China
;
_audit_update_record             
;
2021-07-05 deposited with the CCDC.	2022-04-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C57 H39 Ce2 N O20'
_chemical_formula_weight         1338.13

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'
N N 0.0061 0.0033 '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                   5.5405(2)
_cell_length_b                   13.7558(6)
_cell_length_c                   18.1753(8)
_cell_angle_alpha                72.6220(10)
_cell_angle_beta                 85.2780(10)
_cell_angle_gamma                80.8590(10)
_cell_volume                     1304.30(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    24568
_cell_measurement_theta_min      2.417
_cell_measurement_theta_max      25.049

_exptl_crystal_description       Block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_F_000             664
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.806
_shelx_estimated_absorpt_T_min   0.613
_shelx_estimated_absorpt_T_max   0.840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6182
_exptl_absorpt_correction_T_max  0.8396
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24568
_diffrn_reflns_av_unetI/netI     0.0488
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.417
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_full        25.049
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4639
_reflns_number_gt                3964
_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0745P)²+2.5594P] 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         4639
_refine_ls_number_parameters     388
_refine_ls_number_restraints     37
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0431
_refine_ls_wR_factor_ref         0.1171
_refine_ls_wR_factor_gt          0.1096
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.040
_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
O10 O 0.9982(19) 0.6860(8) 1.0307(6) 0.051(3) Uani 0.5 1 d . U P A 2
O11 O 0.8600(18) 0.6821(8) 0.9848(6) 0.055(3) Uani 0.5 1 d D . P A 1
C28 C 1.074(2) 0.6450(10) 0.9787(8) 0.049(4) Uani 0.5 1 d D U P A 1
H28 H 1.1767 0.6486 1.0155 0.059 Uiso 0.5 1 calc R U P A 1
N1 N 1.192(2) 0.5952(9) 0.9205(7) 0.059(4) Uani 0.5 1 d D U P A 1
C29 C 1.069(3) 0.5926(15) 0.8512(9) 0.109(8) Uani 0.5 1 d D U P A 1
H29A H 1.1801 0.5562 0.8220 0.164 Uiso 0.5 1 calc R U P A 1
H29B H 0.9271 0.5581 0.8674 0.164 Uiso 0.5 1 calc R U P A 1
H29C H 1.0194 0.6616 0.8198 0.164 Uiso 0.5 1 calc R U P A 1
C30 C 1.467(2) 0.5576(17) 0.9241(12) 0.110(8) Uani 0.5 1 d D U P A 1
H30A H 1.5176 0.5272 0.8832 0.165 Uiso 0.5 1 calc R U P A 1
H30B H 1.5533 0.6147 0.9184 0.165 Uiso 0.5 1 calc R U P A 1
H30C H 1.5018 0.5073 0.9729 0.165 Uiso 0.5 1 calc R U P A 1
Ce1 Ce 0.70289(6) 0.85102(2) 1.01097(2) 0.02062(13) Uani 1 1 d . . . . .
C1 C 0.2289(11) 0.8594(4) 0.8841(3) 0.0237(13) Uani 1 1 d . . . . .
C2 C 0.2902(10) 0.8606(4) 0.8012(3) 0.0230(12) Uani 1 1 d . . . . .
C3 C 0.5226(11) 0.8227(5) 0.7792(3) 0.0318(14) Uani 1 1 d . . . . .
H3 H 0.6415 0.7958 0.8160 0.038 Uiso 1 1 calc R U . . .
C4 C 0.5814(11) 0.8239(5) 0.7033(3) 0.0330(15) Uani 1 1 d . . . . .
H4 H 0.7369 0.7968 0.6893 0.040 Uiso 1 1 calc R U . . .
C5 C 0.4048(11) 0.8662(4) 0.6488(3) 0.0282(13) Uani 1 1 d . . . . .
C6 C 0.1712(11) 0.9046(5) 0.6702(3) 0.0297(14) Uani 1 1 d . . . . .
H6 H 0.0525 0.9330 0.6335 0.036 Uiso 1 1 calc R U . . .
C7 C 0.1170(11) 0.9003(4) 0.7465(3) 0.0267(13) Uani 1 1 d . . . . .
H7 H -0.0403 0.9249 0.7610 0.032 Uiso 1 1 calc R U . . .
C8 C 0.6216(12) 0.7081(5) 0.5707(3) 0.0348(15) Uani 1 1 d . . . . .
H8 H 0.4927 0.6817 0.6025 0.042 Uiso 1 1 calc R U . . .
C9 C 0.6366(12) 0.8111(5) 0.5490(3) 0.0302(14) Uani 1 1 d . . . . .
C10 C 0.8245(12) 0.8527(5) 0.5011(3) 0.0290(14) Uani 1 1 d . . . . .
H10 H 0.8300 0.9232 0.4865 0.035 Uiso 1 1 calc R U . . .
C11 C 1.0040(11) 0.7870(5) 0.4756(3) 0.0284(14) Uani 1 1 d . . . . .
C12 C 0.9975(12) 0.6825(5) 0.4969(3) 0.0326(15) Uani 1 1 d . . . . .
H12 H 1.1202 0.6387 0.4800 0.039 Uiso 1 1 calc R U . . .
C13 C 0.8035(14) 0.6442(5) 0.5441(3) 0.0381(17) Uani 1 1 d . . . . .
C14 C 1.1901(10) 0.8443(4) 0.3508(3) 0.0246(13) Uani 1 1 d . . . . .
C15 C 1.0107(10) 0.8151(4) 0.3173(3) 0.0247(13) Uani 1 1 d . . . . .
H15 H 0.8915 0.7795 0.3479 0.030 Uiso 1 1 calc R U . . .
C16 C 1.0089(10) 0.8389(4) 0.2380(3) 0.0237(12) Uani 1 1 d . . . . .
H16 H 0.8847 0.8211 0.2152 0.028 Uiso 1 1 calc R U . . .
C17 C 1.1916(10) 0.8896(4) 0.1914(3) 0.0212(12) Uani 1 1 d . . . . .
C18 C 1.3734(10) 0.9163(4) 0.2264(3) 0.0230(12) Uani 1 1 d . . . . .
H18 H 1.4965 0.9496 0.1961 0.028 Uiso 1 1 calc R U . . .
C19 C 1.3743(10) 0.8940(4) 0.3063(3) 0.0247(13) Uani 1 1 d . . . . .
H19 H 1.4968 0.9122 0.3294 0.030 Uiso 1 1 calc R U . . .
C20 C 1.1779(10) 0.9177(4) 0.1057(3) 0.0182(11) Uani 1 1 d . . . . .
C21 C 0.7042(14) 0.4881(5) 0.6331(4) 0.0412(18) Uani 1 1 d . . . . .
C22 C 0.8186(14) 0.4857(5) 0.6977(5) 0.0496(19) Uani 1 1 d . . . . .
H22 H 0.9470 0.5233 0.6936 0.060 Uiso 1 1 calc R U . . .
C23 C 0.7416(13) 0.4267(5) 0.7692(4) 0.0429(17) Uani 1 1 d . . . . .
H23 H 0.8205 0.4234 0.8133 0.052 Uiso 1 1 calc R U . . .
C24 C 0.5468(12) 0.3727(4) 0.7748(4) 0.0316(14) Uani 1 1 d . . . . .
C25 C 0.5145(14) 0.4339(5) 0.6369(4) 0.0433(17) Uani 1 1 d . . . . .
H25 H 0.4390 0.4360 0.5925 0.052 Uiso 1 1 calc R U . . .
C26 C 0.4376(13) 0.3757(5) 0.7090(4) 0.0395(16) Uani 1 1 d . . . . .
H26 H 0.3095 0.3380 0.7128 0.047 Uiso 1 1 calc R U . . .
C27 C 0.4639(11) 0.3060(5) 0.8512(3) 0.0289(14) Uani 1 1 d . . . . .
O1 O 0.4054(8) 0.8448(4) 0.9269(2) 0.0370(11) Uani 1 1 d . . . . .
O2 O 0.0098(7) 0.8723(3) 0.9045(2) 0.0306(10) Uani 1 1 d . . . . .
O3 O 0.4495(9) 0.8785(3) 0.5710(2) 0.0397(12) Uani 1 1 d . . . . .
O4 O 1.1972(8) 0.8278(3) 0.4298(2) 0.0333(10) Uani 1 1 d . . . . .
O5 O 0.7917(12) 0.5400(3) 0.5598(3) 0.0604(17) Uani 1 1 d . . . . .
O6 O 0.9951(7) 0.9034(3) 0.0774(2) 0.0282(9) Uani 1 1 d . . . . .
O7 O 1.3597(7) 0.9564(3) 0.0645(2) 0.0228(8) Uani 1 1 d . . . . .
O8 O 0.2843(11) 0.2616(5) 0.8539(3) 0.0653(17) Uani 1 1 d . . . . .
O9 O 0.5741(9) 0.2933(4) 0.9116(3) 0.0479(13) 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
O10 Ce1 2.527(10) . ?
O11 C28 1.225(9) . ?
O11 Ce1 2.517(9) . ?
C28 N1 1.478(9) . ?
C28 H28 0.9300 . ?
N1 C29 1.493(9) . ?
N1 C30 1.530(8) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
Ce1 O1 2.366(4) . ?
Ce1 O6 2.411(4) 1_556 ?
Ce1 O2 2.449(4) 1_655 ?
Ce1 O8 2.482(5) 2_667 ?
Ce1 O7 2.514(4) 1_456 ?
Ce1 O7 2.576(4) 2_776 ?
Ce1 O9 2.687(5) 2_667 ?
Ce1 C27 2.969(6) 2_667 ?
C1 O2 1.241(7) . ?
C1 O1 1.253(7) . ?
C1 C2 1.512(7) . ?
C2 C7 1.370(8) . ?
C2 C3 1.385(8) . ?
C3 C4 1.387(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.382(9) . ?
C4 H4 0.9300 . ?
C5 O3 1.379(7) . ?
C5 C6 1.389(8) . ?
C6 C7 1.380(8) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.367(9) . ?
C8 C13 1.383(9) . ?
C8 H8 0.9300 . ?
C9 C10 1.382(9) . ?
C9 O3 1.394(7) . ?
C10 C11 1.382(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.378(8) . ?
C11 O4 1.386(7) . ?
C12 C13 1.388(9) . ?
C12 H12 0.9300 . ?
C13 O5 1.386(7) . ?
C14 C15 1.376(8) . ?
C14 C19 1.386(8) . ?
C14 O4 1.388(7) . ?
C15 C16 1.380(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.400(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.385(8) . ?
C17 C20 1.493(7) . ?
C18 C19 1.391(8) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 O6 1.240(7) . ?
C20 O7 1.291(6) . ?
C21 C25 1.368(10) . ?
C21 C22 1.369(11) . ?
C21 O5 1.398(8) . ?
C22 C23 1.385(10) . ?
C22 H22 0.9300 . ?
C23 C24 1.384(9) . ?
C23 H23 0.9300 . ?
C24 C26 1.371(9) . ?
C24 C27 1.500(8) . ?
C25 C26 1.389(9) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 O8 1.238(8) . ?
C27 O9 1.253(7) . ?
C27 Ce1 2.969(6) 2_667 ?
O2 Ce1 2.449(4) 1_455 ?
O6 Ce1 2.411(4) 1_554 ?
O7 Ce1 2.514(4) 1_654 ?
O7 Ce1 2.576(4) 2_776 ?
O8 Ce1 2.482(5) 2_667 ?
O9 Ce1 2.687(5) 2_667 ?

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
C28 O11 Ce1 127.1(9) . . ?
O11 C28 N1 128.7(12) . . ?
O11 C28 H28 115.7 . . ?
N1 C28 H28 115.7 . . ?
C28 N1 C29 124.3(9) . . ?
C28 N1 C30 118.5(8) . . ?
C29 N1 C30 116.6(8) . . ?
N1 C29 H29A 109.5 . . ?
N1 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N1 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N1 C30 H30A 109.5 . . ?
N1 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N1 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O1 Ce1 O6 165.19(15) . 1_556 ?
O1 Ce1 O2 90.07(14) . 1_655 ?
O6 Ce1 O2 85.16(14) 1_556 1_655 ?
O1 Ce1 O8 121.08(16) . 2_667 ?
O6 Ce1 O8 71.69(15) 1_556 2_667 ?
O2 Ce1 O8 131.88(18) 1_655 2_667 ?
O1 Ce1 O7 84.30(14) . 1_456 ?
O6 Ce1 O7 90.29(13) 1_556 1_456 ?
O2 Ce1 O7 139.75(13) 1_655 1_456 ?
O8 Ce1 O7 83.31(18) 2_667 1_456 ?
O1 Ce1 O11 79.2(3) . . ?
O6 Ce1 O11 111.8(3) 1_556 . ?
O2 Ce1 O11 68.8(2) 1_655 . ?
O8 Ce1 O11 81.3(3) 2_667 . ?
O7 Ce1 O11 147.2(3) 1_456 . ?
O1 Ce1 O10 106.6(3) . . ?
O6 Ce1 O10 85.1(3) 1_556 . ?
O2 Ce1 O10 71.0(3) 1_655 . ?
O8 Ce1 O10 65.7(3) 2_667 . ?
O7 Ce1 O10 148.5(3) 1_456 . ?
O1 Ce1 O7 82.40(14) . 2_776 ?
O6 Ce1 O7 82.80(13) 1_556 2_776 ?
O2 Ce1 O7 73.89(13) 1_655 2_776 ?
O8 Ce1 O7 139.77(17) 2_667 2_776 ?
O7 Ce1 O7 65.86(13) 1_456 2_776 ?
O11 Ce1 O7 138.0(3) . 2_776 ?
O10 Ce1 O7 143.6(2) . 2_776 ?
O1 Ce1 O9 72.04(15) . 2_667 ?
O6 Ce1 O9 120.41(13) 1_556 2_667 ?
O2 Ce1 O9 136.97(15) 1_655 2_667 ?
O8 Ce1 O9 49.06(15) 2_667 2_667 ?
O7 Ce1 O9 78.51(14) 1_456 2_667 ?
O11 Ce1 O9 69.5(3) . 2_667 ?
O10 Ce1 O9 77.1(3) . 2_667 ?
O7 Ce1 O9 137.87(14) 2_776 2_667 ?
O1 Ce1 C27 96.90(16) . 2_667 ?
O6 Ce1 C27 95.50(15) 1_556 2_667 ?
O2 Ce1 C27 141.77(15) 1_655 2_667 ?
O8 Ce1 C27 24.20(16) 2_667 2_667 ?
O7 Ce1 C27 78.46(14) 1_456 2_667 ?
O11 Ce1 C27 75.7(3) . 2_667 ?
O10 Ce1 C27 71.0(3) . 2_667 ?
O7 Ce1 C27 144.24(14) 2_776 2_667 ?
O9 Ce1 C27 24.96(15) 2_667 2_667 ?
O2 C1 O1 125.2(5) . . ?
O2 C1 C2 118.0(5) . . ?
O1 C1 C2 116.8(5) . . ?
C7 C2 C3 118.8(5) . . ?
C7 C2 C1 120.4(5) . . ?
C3 C2 C1 120.7(5) . . ?
C2 C3 C4 121.3(6) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C5 C4 C3 118.9(6) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
O3 C5 C4 123.5(5) . . ?
O3 C5 C6 116.0(5) . . ?
C4 C5 C6 120.4(5) . . ?
C7 C6 C5 119.3(6) . . ?
C7 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C2 C7 C6 121.3(5) . . ?
C2 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
C9 C8 C13 118.2(6) . . ?
C9 C8 H8 120.9 . . ?
C13 C8 H8 120.9 . . ?
C8 C9 C10 122.2(6) . . ?
C8 C9 O3 119.7(6) . . ?
C10 C9 O3 117.9(5) . . ?
C11 C10 C9 118.3(6) . . ?
C11 C10 H10 120.8 . . ?
C9 C10 H10 120.8 . . ?
C12 C11 C10 121.3(6) . . ?
C12 C11 O4 120.0(5) . . ?
C10 C11 O4 118.6(5) . . ?
C11 C12 C13 118.4(6) . . ?
C11 C12 H12 120.8 . . ?
C13 C12 H12 120.8 . . ?
C8 C13 O5 121.2(6) . . ?
C8 C13 C12 121.5(6) . . ?
O5 C13 C12 117.2(5) . . ?
C15 C14 C19 121.0(5) . . ?
C15 C14 O4 123.0(5) . . ?
C19 C14 O4 116.0(5) . . ?
C14 C15 C16 119.6(5) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C15 C16 C17 120.8(5) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C18 C17 C16 118.7(5) . . ?
C18 C17 C20 122.1(5) . . ?
C16 C17 C20 119.2(5) . . ?
C17 C18 C19 120.9(5) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C14 C19 C18 119.0(5) . . ?
C14 C19 H19 120.5 . . ?
C18 C19 H19 120.5 . . ?
O6 C20 O7 123.1(5) . . ?
O6 C20 C17 119.3(5) . . ?
O7 C20 C17 117.6(5) . . ?
C25 C21 C22 121.9(6) . . ?
C25 C21 O5 117.5(7) . . ?
C22 C21 O5 120.4(7) . . ?
C21 C22 C23 119.4(7) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
C24 C23 C22 119.8(7) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C26 C24 C23 119.4(6) . . ?
C26 C24 C27 119.5(6) . . ?
C23 C24 C27 121.0(6) . . ?
C21 C25 C26 118.1(7) . . ?
C21 C25 H25 120.9 . . ?
C26 C25 H25 120.9 . . ?
C24 C26 C25 121.3(6) . . ?
C24 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
O8 C27 O9 119.8(6) . . ?
O8 C27 C24 118.7(6) . . ?
O9 C27 C24 121.5(6) . . ?
O8 C27 Ce1 55.3(3) . 2_667 ?
O9 C27 Ce1 64.8(3) . 2_667 ?
C24 C27 Ce1 170.8(4) . 2_667 ?
C1 O1 Ce1 168.0(4) . . ?
C1 O2 Ce1 147.6(4) . 1_455 ?
C5 O3 C9 117.9(5) . . ?
C11 O4 C14 117.8(5) . . ?
C13 O5 C21 117.8(5) . . ?
C20 O6 Ce1 167.5(4) . 1_554 ?
C20 O7 Ce1 123.1(3) . 1_654 ?
C20 O7 Ce1 118.3(3) . 2_776 ?
Ce1 O7 Ce1 114.14(13) 1_654 2_776 ?
C27 O8 Ce1 100.5(4) . 2_667 ?
C27 O9 Ce1 90.2(4) . 2_667 ?

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 O11 C28 N1 -135.5(12) . . . . ?
O11 C28 N1 C29 8(2) . . . . ?
O11 C28 N1 C30 178.2(16) . . . . ?
O2 C1 C2 C7 16.4(8) . . . . ?
O1 C1 C2 C7 -163.9(5) . . . . ?
O2 C1 C2 C3 -164.3(6) . . . . ?
O1 C1 C2 C3 15.4(8) . . . . ?
C7 C2 C3 C4 -0.3(9) . . . . ?
C1 C2 C3 C4 -179.6(6) . . . . ?
C2 C3 C4 C5 1.5(10) . . . . ?
C3 C4 C5 O3 174.8(6) . . . . ?
C3 C4 C5 C6 -1.4(9) . . . . ?
O3 C5 C6 C7 -176.4(5) . . . . ?
C4 C5 C6 C7 0.1(9) . . . . ?
C3 C2 C7 C6 -1.1(9) . . . . ?
C1 C2 C7 C6 178.3(5) . . . . ?
C5 C6 C7 C2 1.2(9) . . . . ?
C13 C8 C9 C10 0.7(10) . . . . ?
C13 C8 C9 O3 176.3(6) . . . . ?
C8 C9 C10 C11 -0.9(9) . . . . ?
O3 C9 C10 C11 -176.6(5) . . . . ?
C9 C10 C11 C12 0.1(9) . . . . ?
C9 C10 C11 O4 -177.9(5) . . . . ?
C10 C11 C12 C13 0.8(9) . . . . ?
O4 C11 C12 C13 178.8(5) . . . . ?
C9 C8 C13 O5 -175.9(6) . . . . ?
C9 C8 C13 C12 0.3(10) . . . . ?
C11 C12 C13 C8 -1.0(10) . . . . ?
C11 C12 C13 O5 175.2(6) . . . . ?
C19 C14 C15 C16 -2.4(9) . . . . ?
O4 C14 C15 C16 176.6(5) . . . . ?
C14 C15 C16 C17 2.0(9) . . . . ?
C15 C16 C17 C18 -0.6(8) . . . . ?
C15 C16 C17 C20 -177.7(5) . . . . ?
C16 C17 C18 C19 -0.4(8) . . . . ?
C20 C17 C18 C19 176.5(5) . . . . ?
C15 C14 C19 C18 1.3(8) . . . . ?
O4 C14 C19 C18 -177.7(5) . . . . ?
C17 C18 C19 C14 0.1(8) . . . . ?
C18 C17 C20 O6 -171.0(5) . . . . ?
C16 C17 C20 O6 6.0(8) . . . . ?
C18 C17 C20 O7 8.9(8) . . . . ?
C16 C17 C20 O7 -174.2(5) . . . . ?
C25 C21 C22 C23 0.2(11) . . . . ?
O5 C21 C22 C23 -174.6(6) . . . . ?
C21 C22 C23 C24 -1.4(11) . . . . ?
C22 C23 C24 C26 2.1(11) . . . . ?
C22 C23 C24 C27 178.3(6) . . . . ?
C22 C21 C25 C26 0.3(11) . . . . ?
O5 C21 C25 C26 175.3(6) . . . . ?
C23 C24 C26 C25 -1.7(10) . . . . ?
C27 C24 C26 C25 -177.9(6) . . . . ?
C21 C25 C26 C24 0.4(11) . . . . ?
C26 C24 C27 O8 -6.0(9) . . . . ?
C23 C24 C27 O8 177.8(7) . . . . ?
C26 C24 C27 O9 173.0(6) . . . . ?
C23 C24 C27 O9 -3.2(10) . . . . ?
O2 C1 O1 Ce1 -59(2) . . . . ?
C2 C1 O1 Ce1 121.2(17) . . . . ?
O1 C1 O2 Ce1 -20.1(11) . . . 1_455 ?
C2 C1 O2 Ce1 159.5(5) . . . 1_455 ?
C4 C5 O3 C9 27.3(9) . . . . ?
C6 C5 O3 C9 -156.3(6) . . . . ?
C8 C9 O3 C5 62.1(8) . . . . ?
C10 C9 O3 C5 -122.2(6) . . . . ?
C12 C11 O4 C14 81.4(7) . . . . ?
C10 C11 O4 C14 -100.6(6) . . . . ?
C15 C14 O4 C11 -4.9(8) . . . . ?
C19 C14 O4 C11 174.1(5) . . . . ?
C8 C13 O5 C21 -39.2(10) . . . . ?
C12 C13 O5 C21 144.6(7) . . . . ?
C25 C21 O5 C13 126.1(7) . . . . ?
C22 C21 O5 C13 -58.8(10) . . . . ?
O7 C20 O6 Ce1 61.6(19) . . . 1_554 ?
C17 C20 O6 Ce1 -118.6(15) . . . 1_554 ?
O6 C20 O7 Ce1 -83.7(6) . . . 1_654 ?
C17 C20 O7 Ce1 96.5(5) . . . 1_654 ?
O6 C20 O7 Ce1 71.4(6) . . . 2_776 ?
C17 C20 O7 Ce1 -108.4(4) . . . 2_776 ?
O9 C27 O8 Ce1 -7.3(7) . . . 2_667 ?
C24 C27 O8 Ce1 171.7(5) . . . 2_667 ?
O8 C27 O9 Ce1 6.6(7) . . . 2_667 ?
C24 C27 O9 Ce1 -172.4(5) . . . 2_667 ?

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
C28 H28 O9 0.93 2.36 3.267(15) 163.9 2_767

_refine_diff_density_max         1.319
_refine_diff_density_min         -0.575
_refine_diff_density_rms         0.144



