# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_CeMOF
_database_code_depnum_ccdc_archive 'CCDC 1502144'
_audit_update_record             
;
2017-09-17 deposited with the CCDC.
2017-09-19 downloaded from the CCDC.
;
_audit_creation_date             2017-07-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H46 Ce2 N4 O16'
_chemical_formula_sum            'C48 H46 Ce2 N4 O16'
_chemical_formula_weight         1215.13
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.4988(12)
_cell_length_b                   11.5886(12)
_cell_length_c                   23.465(2)
_cell_angle_alpha                78.702(2)
_cell_angle_beta                 87.143(2)
_cell_angle_gamma                62.144(2)
_cell_volume                     2707.8(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    354
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.8
_cell_measurement_theta_min      2.9
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.727
_exptl_absorpt_correction_T_max  0.856
_exptl_absorpt_correction_T_min  0.796
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS 2.10 (Bruker 2003)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1212
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_unetI/netI     0.0716
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.794
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            33546
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.794
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.864
_diffrn_reflns_theta_min         0.886
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.794
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       /w-scans
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10873
_reflns_number_total             14754
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 6.45 ( Bruker, 2003)'
_computing_data_collection       'SMART 5.628 (Bruker, 2003)'
_computing_data_reduction        'SAINT 6.45 ( Bruker, 2003)'
_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    SIR-97
_refine_diff_density_max         1.083
_refine_diff_density_min         -1.299
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     639
_refine_ls_number_reflns         14754
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0382
_refine_ls_restrained_S_all      0.976
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0288P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0728
_refine_ls_wR_factor_ref         0.0803
_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:
 C2(H2), C3(H3), C6(H6), C7(H7), C8(H8), C9(H9), C13(H13), C14(H14), C15(H15),
 C19(H19), C20(H20), C25(H25), C28(H28), C29(H29), C32(H32), C36(H36), C38(H38),
  C39(H39), C40(H40), C41(H41), C42(H42), C43(H43)
2.b Idealised Me refined as rotating group:
 C45(H45A,H45B,H45C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C49(H49A,H49B,
 H49C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C54(H54A,
 H54B,H54C)
;
_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 0.90951(2) 0.69386(2) 0.18954(2) 0.01059(5) Uani 1 1 d . . . . .
Ce2 Ce 0.93062(2) 0.66468(2) -0.30738(2) 0.01052(5) Uani 1 1 d . . . . .
O1 O 1.0315(2) 0.6822(3) 0.09452(10) 0.0246(6) Uani 1 1 d . . . . .
O2 O 0.8332(2) 0.6993(3) 0.09078(10) 0.0284(6) Uani 1 1 d . . . . .
O3 O 0.8710(2) 0.7954(2) 0.28329(10) 0.0236(6) Uani 1 1 d . . . . .
O4 O 0.9416(2) 0.5789(2) 0.30250(10) 0.0160(5) Uani 1 1 d . . . . .
O5 O 0.8468(2) 0.6691(3) 0.59463(10) 0.0244(6) Uani 1 1 d . . . . .
O6 O 1.0419(2) 0.6607(2) 0.59495(10) 0.0201(5) Uani 1 1 d . . . . .
O7 O 0.9304(3) 0.9026(2) 0.16016(12) 0.0314(7) Uani 1 1 d . . . . .
O8 O 0.6819(2) 0.8914(2) 0.17837(11) 0.0254(6) Uani 1 1 d . . . . .
O9 O 0.9667(2) 0.5480(2) -0.19363(10) 0.0166(5) Uani 1 1 d . . . . .
O10 O 0.7509(2) 0.6074(2) 0.21599(11) 0.0218(6) Uani 1 1 d . . . . .
O11 O 1.1362(2) 0.6280(2) 0.22379(10) 0.0184(5) Uani 1 1 d . . . . .
O14 O 0.7016(2) 0.8584(2) -0.31920(11) 0.0260(6) Uani 1 1 d . . . . .
O15 O 0.9507(3) 0.8747(2) -0.33689(12) 0.0292(6) Uani 1 1 d . . . . .
O16 O 0.8967(2) 0.7644(2) -0.21488(10) 0.0238(6) Uani 1 1 d . . . . .
O18 O 0.8415(2) 0.4059(2) 0.27518(10) 0.0178(5) Uani 1 1 d . . . . .
O52 O 1.2227(2) 0.4255(2) 0.28088(11) 0.0218(6) Uani 1 1 d . . . . .
N1 N 0.5347(3) 1.0636(3) -0.31884(15) 0.0289(8) Uani 1 1 d . . . . .
N2 N 0.5212(3) 1.0966(3) 0.18560(14) 0.0254(7) Uani 1 1 d . . . . .
N4 N 1.1094(3) 0.9370(3) 0.14831(18) 0.0394(9) Uani 1 1 d . . . . .
N5 N 1.1292(3) 0.9065(3) -0.35965(18) 0.0388(9) Uani 1 1 d . . . . .
C1 C 0.9453(3) 0.6831(3) 0.00250(14) 0.0166(7) Uani 1 1 d . . . . .
C2 C 0.8598(3) 0.6483(3) -0.01944(14) 0.0181(7) Uani 1 1 d . . . . .
H2 H 0.7995 0.6337 0.0048 0.022 Uiso 1 1 calc R . . . .
C3 C 0.8619(3) 0.6341(3) -0.07826(15) 0.0190(7) Uani 1 1 d . . . . .
H3 H 0.8054 0.6075 -0.0918 0.023 Uiso 1 1 calc R . . . .
C4 C 0.9465(3) 0.6593(3) -0.11484(14) 0.0161(7) Uani 1 1 d . . . . .
C5 C 1.0377(3) 0.6948(3) -0.09444(15) 0.0183(7) Uani 1 1 d . . . . .
C6 C 1.1296(4) 0.7173(4) -0.13199(16) 0.0255(8) Uani 1 1 d . . . . .
H6 H 1.1306 0.7085 -0.1706 0.031 Uiso 1 1 calc R . . . .
C7 C 1.2163(4) 0.7519(4) -0.11176(18) 0.0334(10) Uani 1 1 d . . . . .
H7 H 1.2761 0.7657 -0.1366 0.040 Uiso 1 1 calc R . . . .
C8 C 1.2154(4) 0.7665(5) -0.05345(18) 0.0394(11) Uani 1 1 d . . . . .
H8 H 1.2732 0.7920 -0.0403 0.047 Uiso 1 1 calc R . . . .
C9 C 1.1296(4) 0.7435(4) -0.01590(17) 0.0317(10) Uani 1 1 d . . . . .
H9 H 1.1312 0.7526 0.0225 0.038 Uiso 1 1 calc R . . . .
C10 C 1.0385(3) 0.7062(3) -0.03453(15) 0.0195(8) Uani 1 1 d . . . . .
C11 C 0.9370(3) 0.6893(3) 0.06636(15) 0.0186(7) Uani 1 1 d . . . . .
C12 C 1.0177(3) 0.7175(3) 0.40378(14) 0.0159(7) Uani 1 1 d . . . . .
C13 C 1.1010(3) 0.7521(3) 0.36566(15) 0.0208(8) Uani 1 1 d . . . . .
H13 H 1.0936 0.7552 0.3260 0.025 Uiso 1 1 calc R . . . .
C14 C 1.1912(4) 0.7808(4) 0.38566(16) 0.0269(9) Uani 1 1 d . . . . .
H14 H 1.2464 0.8012 0.3601 0.032 Uiso 1 1 calc R . . . .
C15 C 1.2008(4) 0.7795(4) 0.44557(17) 0.0292(9) Uani 1 1 d . . . . .
H15 H 1.2613 0.8012 0.4591 0.035 Uiso 1 1 calc R . . . .
C17 C 1.0281(3) 0.7139(3) 0.46458(14) 0.0156(7) Uani 1 1 d . . . . .
C18 C 0.9434(3) 0.6777(3) 0.50287(14) 0.0157(7) Uani 1 1 d . . . . .
C19 C 0.8562(3) 0.6456(3) 0.48012(14) 0.0179(7) Uani 1 1 d . . . . .
H19 H 0.8010 0.6234 0.5049 0.021 Uiso 1 1 calc R . . . .
C20 C 0.8490(3) 0.6457(3) 0.42060(14) 0.0177(7) Uani 1 1 d . . . . .
H20 H 0.7916 0.6204 0.4067 0.021 Uiso 1 1 calc R . . . .
C21 C 0.9255(3) 0.6826(3) 0.38281(14) 0.0148(7) Uani 1 1 d . . . . .
C22 C 0.9452(3) 0.6690(3) 0.56789(14) 0.0161(7) Uani 1 1 d . . . . .
C23 C 0.9119(3) 0.6871(3) 0.31869(14) 0.0152(7) Uani 1 1 d . . . . .
C24 C 0.7451(3) 0.5105(3) 0.24846(14) 0.0154(7) Uani 1 1 d . . . . .
C25 C 1.1227(3) 0.7470(4) 0.48383(16) 0.0241(8) Uani 1 1 d . . . . .
H25 H 1.1312 0.7463 0.5231 0.029 Uiso 1 1 calc R . . . .
C26 C 0.9364(3) 0.6572(3) -0.17842(14) 0.0141(7) Uani 1 1 d . . . . .
C27 C 0.6101(3) 0.5166(3) 0.25403(15) 0.0158(7) Uani 1 1 d . . . . .
C28 C 0.5311(3) 0.5632(4) 0.20386(16) 0.0232(8) Uani 1 1 d . . . . .
H28 H 0.5606 0.5908 0.1688 0.028 Uiso 1 1 calc R . . . .
C29 C 0.4053(3) 0.5692(4) 0.20568(15) 0.0213(8) Uani 1 1 d . . . . .
H29 H 0.3520 0.6027 0.1718 0.026 Uiso 1 1 calc R . . . .
C30 C 0.4378(3) 0.4836(3) 0.30986(14) 0.0156(7) Uani 1 1 d . . . . .
C31 C 0.5641(3) 0.4800(3) 0.30863(15) 0.0157(7) Uani 1 1 d . . . . .
C32 C 0.3897(3) 0.4515(4) 0.36473(16) 0.0243(8) Uani 1 1 d . . . . .
H32 H 0.3100 0.4489 0.3661 0.029 Uiso 1 1 calc R . . . .
C34 C 1.2287(3) 0.5267(3) 0.25408(15) 0.0163(7) Uani 1 1 d . . . . .
C35 C 0.3603(3) 0.5265(3) 0.25665(14) 0.0145(7) Uani 1 1 d . . . . .
C36 C 1.0113(4) 0.9230(4) 0.12911(19) 0.0315(10) Uani 1 1 d . . . . .
H36 H 1.0027 0.9289 0.0893 0.038 Uiso 1 1 calc R . . . .
C38 C 0.6593(3) 0.9717(3) -0.31015(16) 0.0228(8) Uani 1 1 d . . . . .
H38 H 0.7188 0.9943 -0.2963 0.027 Uiso 1 1 calc R . . . .
C39 C 1.0231(4) 0.9008(4) -0.37246(18) 0.0273(9) Uani 1 1 d . . . . .
H39 H 0.9994 0.9179 -0.4117 0.033 Uiso 1 1 calc R . . . .
C40 C 0.4598(4) 0.4247(4) 0.41525(16) 0.0324(10) Uani 1 1 d . . . . .
H40 H 0.4261 0.4065 0.4508 0.039 Uiso 1 1 calc R . . . .
C41 C 0.5822(4) 0.4244(4) 0.41391(17) 0.0315(9) Uani 1 1 d . . . . .
H41 H 0.6278 0.4079 0.4487 0.038 Uiso 1 1 calc R . . . .
C42 C 0.6350(3) 0.4479(3) 0.36233(15) 0.0213(8) Uani 1 1 d . . . . .
H42 H 0.7181 0.4430 0.3622 0.026 Uiso 1 1 calc R . . . .
C43 C 0.6448(3) 1.0004(4) 0.19167(15) 0.0225(8) Uani 1 1 d . . . . .
H43 H 0.7077 1.0166 0.2070 0.027 Uiso 1 1 calc R . . . .
C45 C 0.4189(4) 1.0773(5) 0.1604(2) 0.0443(12) Uani 1 1 d . . . . .
H45A H 0.4510 0.9845 0.1605 0.067 Uiso 1 1 calc GR . . . .
H45B H 0.3964 1.1267 0.1211 0.067 Uiso 1 1 calc GR . . . .
H45C H 0.3421 1.1083 0.1830 0.067 Uiso 1 1 calc GR . . . .
C47 C 0.4904(5) 1.1967(4) -0.3070(2) 0.0563(15) Uani 1 1 d . . . . .
H47A H 0.4624 1.2607 -0.3428 0.084 Uiso 1 1 calc GR . . . .
H47B H 0.5616 1.1995 -0.2886 0.084 Uiso 1 1 calc GR . . . .
H47C H 0.4181 1.2173 -0.2816 0.084 Uiso 1 1 calc GR . . . .
C48 C 0.4367(4) 1.0368(4) -0.34177(18) 0.0367(10) Uani 1 1 d . . . . .
H48A H 0.4738 0.9434 -0.3417 0.055 Uiso 1 1 calc GR . . . .
H48B H 0.4097 1.0862 -0.3808 0.055 Uiso 1 1 calc GR . . . .
H48C H 0.3618 1.0631 -0.3179 0.055 Uiso 1 1 calc GR . . . .
C49 C 1.1745(6) 0.8819(5) -0.2995(3) 0.0712(19) Uani 1 1 d . . . . .
H49A H 1.1187 0.8570 -0.2739 0.107 Uiso 1 1 calc GR . . . .
H49B H 1.1713 0.9612 -0.2912 0.107 Uiso 1 1 calc GR . . . .
H49C H 1.2634 0.8112 -0.2936 0.107 Uiso 1 1 calc GR . . . .
C51 C 1.2074(5) 0.9381(5) -0.4049(3) 0.0692(19) Uani 1 1 d . . . . .
H51A H 1.1666 0.9549 -0.4424 0.104 Uiso 1 1 calc GR . . . .
H51B H 1.2945 0.8645 -0.4023 0.104 Uiso 1 1 calc GR . . . .
H51C H 1.2125 1.0158 -0.3997 0.104 Uiso 1 1 calc GR . . . .
C52 C 1.1308(6) 0.9265(5) 0.2097(2) 0.0629(17) Uani 1 1 d . . . . .
H52A H 1.2199 0.8612 0.2218 0.094 Uiso 1 1 calc GR . . . .
H52B H 1.0712 0.9002 0.2314 0.094 Uiso 1 1 calc GR . . . .
H52C H 1.1157 1.0111 0.2168 0.094 Uiso 1 1 calc GR . . . .
C53 C 1.1991(5) 0.9618(5) 0.1071(3) 0.078(2) Uani 1 1 d . . . . .
H53A H 1.1742 0.9633 0.0684 0.117 Uiso 1 1 calc GR . . . .
H53B H 1.2876 0.8923 0.1171 0.117 Uiso 1 1 calc GR . . . .
H53C H 1.1944 1.0459 0.1089 0.117 Uiso 1 1 calc GR . . . .
C54 C 0.4826(4) 1.2244(4) 0.20248(19) 0.0394(11) Uani 1 1 d . . . . .
H54A H 0.5587 1.2243 0.2176 0.059 Uiso 1 1 calc GR . . . .
H54B H 0.4187 1.2378 0.2318 0.059 Uiso 1 1 calc GR . . . .
H54C H 0.4451 1.2950 0.1691 0.059 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 Ce2 4.1420(4) 2_765 ?
Ce1 O1 2.566(2) . ?
Ce1 O2 2.498(2) . ?
Ce1 O3 2.618(2) . ?
Ce1 O4 2.682(2) . ?
Ce1 O7 2.501(2) . ?
Ce1 O8 2.528(2) . ?
Ce1 O9 2.464(2) 2_765 ?
Ce1 O10 2.464(2) . ?
Ce1 O11 2.476(2) . ?
Ce1 C11 2.900(3) . ?
Ce1 C23 3.017(3) . ?
Ce2 Ce1 4.1420(4) 2_765 ?
Ce2 O4 2.481(2) 2_765 ?
Ce2 O5 2.520(2) 1_554 ?
Ce2 O6 2.566(2) 1_554 ?
Ce2 O9 2.701(2) . ?
Ce2 O14 2.522(2) . ?
Ce2 O15 2.511(2) . ?
Ce2 O16 2.583(2) . ?
Ce2 O18 2.461(2) 2_765 ?
Ce2 O52 2.438(2) 2_765 ?
Ce2 C22 2.915(3) 1_554 ?
Ce2 C26 3.014(3) . ?
O1 C11 1.260(4) . ?
O2 C11 1.263(4) . ?
O3 C23 1.251(4) . ?
O4 Ce2 2.481(2) 2_765 ?
O4 C23 1.268(4) . ?
O5 Ce2 2.520(2) 1_556 ?
O5 C22 1.266(4) . ?
O6 Ce2 2.566(2) 1_556 ?
O6 C22 1.263(4) . ?
O7 C36 1.234(5) . ?
O8 C43 1.230(4) . ?
O9 Ce1 2.464(2) 2_765 ?
O9 C26 1.267(4) . ?
O10 C24 1.255(4) . ?
O11 C34 1.263(4) . ?
O14 C38 1.227(4) . ?
O15 C39 1.244(4) . ?
O16 C26 1.255(4) . ?
O18 Ce2 2.461(2) 2_765 ?
O18 C24 1.268(4) . ?
O52 Ce2 2.438(2) 2_765 ?
O52 C34 1.248(4) . ?
N1 C38 1.322(4) . ?
N1 C47 1.462(5) . ?
N1 C48 1.452(5) . ?
N2 C43 1.327(4) . ?
N2 C45 1.466(5) . ?
N2 C54 1.465(5) . ?
N4 C36 1.324(5) . ?
N4 C52 1.447(6) . ?
N4 C53 1.467(6) . ?
N5 C39 1.305(5) . ?
N5 C49 1.457(6) . ?
N5 C51 1.460(6) . ?
C1 C2 1.377(5) . ?
C1 C10 1.435(5) . ?
C1 C11 1.510(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.419(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.361(5) . ?
C4 C5 1.423(5) . ?
C4 C26 1.508(4) . ?
C5 C6 1.427(5) . ?
C5 C10 1.438(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.369(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.410(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.374(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.422(5) . ?
C12 C13 1.419(5) . ?
C12 C17 1.429(4) . ?
C12 C21 1.435(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.356(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.412(5) . ?
C15 H15 0.9300 . ?
C15 C25 1.363(5) . ?
C17 C18 1.441(5) . ?
C17 C25 1.429(5) . ?
C18 C19 1.382(5) . ?
C18 C22 1.510(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.403(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.368(5) . ?
C21 C23 1.509(4) . ?
C22 Ce2 2.915(3) 1_556 ?
C24 C27 1.521(4) . ?
C25 H25 0.9300 . ?
C27 C28 1.379(5) . ?
C27 C31 1.425(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.415(5) . ?
C29 H29 0.9300 . ?
C29 C35 1.374(5) . ?
C30 C31 1.432(4) . ?
C30 C32 1.426(5) . ?
C30 C35 1.433(4) . ?
C31 C42 1.424(5) . ?
C32 H32 0.9300 . ?
C32 C40 1.366(5) . ?
C34 C35 1.517(4) 1_655 ?
C35 C34 1.517(4) 1_455 ?
C36 H36 0.9300 . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C40 C41 1.405(5) . ?
C41 H41 0.9300 . ?
C41 C42 1.364(5) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 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 Ce2 112.88(6) . 2_765 ?
O1 Ce1 O3 141.49(8) . . ?
O1 Ce1 O4 142.41(7) . . ?
O1 Ce1 C11 25.74(9) . . ?
O1 Ce1 C23 148.44(8) . . ?
O2 Ce1 Ce2 118.51(6) . 2_765 ?
O2 Ce1 O1 51.46(8) . . ?
O2 Ce1 O3 150.37(8) . . ?
O2 Ce1 O4 145.40(8) . . ?
O2 Ce1 O7 95.05(9) . . ?
O2 Ce1 O8 78.09(8) . . ?
O2 Ce1 C11 25.71(9) . . ?
O2 Ce1 C23 160.01(9) . . ?
O3 Ce1 Ce2 83.45(5) . 2_765 ?
O3 Ce1 O4 49.09(7) . . ?
O3 Ce1 C11 156.60(9) . . ?
O3 Ce1 C23 24.35(8) . . ?
O4 Ce1 Ce2 35.02(5) . 2_765 ?
O4 Ce1 C11 153.57(8) . . ?
O4 Ce1 C23 24.83(8) . . ?
O7 Ce1 Ce2 141.09(7) . 2_765 ?
O7 Ce1 O1 71.82(8) . . ?
O7 Ce1 O3 74.22(9) . . ?
O7 Ce1 O4 118.88(8) . . ?
O7 Ce1 O8 71.15(8) . . ?
O7 Ce1 C11 83.00(10) . . ?
O7 Ce1 C23 95.82(9) . . ?
O8 Ce1 Ce2 131.45(6) . 2_765 ?
O8 Ce1 O1 112.19(8) . . ?
O8 Ce1 O3 72.32(8) . . ?
O8 Ce1 O4 105.21(8) . . ?
O8 Ce1 C11 95.55(9) . . ?
O8 Ce1 C23 89.64(8) . . ?
O9 Ce1 Ce2 38.70(5) 2_765 2_765 ?
O9 Ce1 O1 78.08(8) 2_765 . ?
O9 Ce1 O2 83.95(8) 2_765 . ?
O9 Ce1 O3 121.69(7) 2_765 . ?
O9 Ce1 O4 73.71(7) 2_765 . ?
O9 Ce1 O7 141.65(8) 2_765 . ?
O9 Ce1 O8 144.33(8) 2_765 . ?
O9 Ce1 O11 74.61(8) 2_765 . ?
O9 Ce1 C11 79.89(8) 2_765 . ?
O9 Ce1 C23 97.65(8) 2_765 . ?
O10 Ce1 Ce2 67.14(5) . 2_765 ?
O10 Ce1 O1 125.60(8) . . ?
O10 Ce1 O2 79.67(8) . . ?
O10 Ce1 O3 92.70(8) . . ?
O10 Ce1 O4 69.08(7) . . ?
O10 Ce1 O7 143.67(8) . . ?
O10 Ce1 O8 72.59(8) . . ?
O10 Ce1 O9 74.03(8) . 2_765 ?
O10 Ce1 O11 134.87(8) . . ?
O10 Ce1 C11 102.84(9) . . ?
O10 Ce1 C23 81.63(9) . . ?
O11 Ce1 Ce2 68.05(5) . 2_765 ?
O11 Ce1 O1 77.46(8) . . ?
O11 Ce1 O2 127.77(8) . . ?
O11 Ce1 O3 77.25(8) . . ?
O11 Ce1 O4 71.50(7) . . ?
O11 Ce1 O7 76.08(8) . . ?
O11 Ce1 O8 140.01(8) . . ?
O11 Ce1 C11 102.66(9) . . ?
O11 Ce1 C23 71.32(8) . . ?
C11 Ce1 Ce2 118.58(7) . 2_765 ?
C11 Ce1 C23 173.96(9) . . ?
C23 Ce1 Ce2 59.17(6) . 2_765 ?
O4 Ce2 Ce1 38.34(5) 2_765 2_765 ?
O4 Ce2 O5 84.67(8) 2_765 1_554 ?
O4 Ce2 O6 79.73(7) 2_765 1_554 ?
O4 Ce2 O9 73.10(7) 2_765 . ?
O4 Ce2 O14 143.94(8) 2_765 . ?
O4 Ce2 O15 141.20(8) 2_765 . ?
O4 Ce2 O16 120.94(7) 2_765 . ?
O4 Ce2 C22 82.13(8) 2_765 1_554 ?
O4 Ce2 C26 97.01(8) 2_765 . ?
O5 Ce2 Ce1 117.83(6) 1_554 2_765 ?
O5 Ce2 O6 51.26(7) 1_554 1_554 ?
O5 Ce2 O9 144.31(8) 1_554 . ?
O5 Ce2 O14 76.17(8) 1_554 . ?
O5 Ce2 O16 150.10(8) 1_554 . ?
O5 Ce2 C22 25.64(8) 1_554 1_554 ?
O5 Ce2 C26 158.62(8) 1_554 . ?
O6 Ce2 Ce1 115.11(5) 1_554 2_765 ?
O6 Ce2 O9 144.38(7) 1_554 . ?
O6 Ce2 O16 141.43(8) 1_554 . ?
O6 Ce2 C22 25.64(8) 1_554 1_554 ?
O6 Ce2 C26 150.06(8) 1_554 . ?
O9 Ce2 Ce1 34.76(5) . 2_765 ?
O9 Ce2 C22 155.10(8) . 1_554 ?
O9 Ce2 C26 24.85(8) . . ?
O14 Ce2 Ce1 130.93(6) . 2_765 ?
O14 Ce2 O6 109.51(8) . 1_554 ?
O14 Ce2 O9 106.02(8) . . ?
O14 Ce2 O16 73.95(8) . . ?
O14 Ce2 C22 92.43(9) . 1_554 ?
O14 Ce2 C26 90.72(8) . . ?
O15 Ce2 Ce1 141.24(6) . 2_765 ?
O15 Ce2 O5 96.29(9) . 1_554 ?
O15 Ce2 O6 71.32(8) . 1_554 ?
O15 Ce2 O9 118.59(8) . . ?
O15 Ce2 O14 72.10(8) . . ?
O15 Ce2 O16 73.75(8) . . ?
O15 Ce2 C22 82.61(9) . 1_554 ?
O15 Ce2 C26 95.58(9) . . ?
O16 Ce2 Ce1 83.35(5) . 2_765 ?
O16 Ce2 O9 49.18(7) . . ?
O16 Ce2 C22 155.35(8) . 1_554 ?
O16 Ce2 C26 24.39(8) . . ?
O18 Ce2 Ce1 67.59(5) 2_765 2_765 ?
O18 Ce2 O4 72.23(8) 2_765 2_765 ?
O18 Ce2 O5 128.20(8) 2_765 1_554 ?
O18 Ce2 O6 78.84(7) 2_765 1_554 ?
O18 Ce2 O9 71.29(7) 2_765 . ?
O18 Ce2 O14 142.91(8) 2_765 . ?
O18 Ce2 O15 77.17(8) 2_765 . ?
O18 Ce2 O16 77.95(8) 2_765 . ?
O18 Ce2 C22 103.83(9) 2_765 1_554 ?
O18 Ce2 C26 71.93(8) 2_765 . ?
O52 Ce2 Ce1 66.13(5) 2_765 2_765 ?
O52 Ce2 O4 73.62(8) 2_765 2_765 ?
O52 Ce2 O5 77.84(8) 2_765 1_554 ?
O52 Ce2 O6 124.18(8) 2_765 1_554 ?
O52 Ce2 O9 69.38(8) 2_765 . ?
O52 Ce2 O14 72.64(8) 2_765 . ?
O52 Ce2 O15 144.64(8) 2_765 . ?
O52 Ce2 O16 93.97(8) 2_765 . ?
O52 Ce2 O18 133.62(8) 2_765 2_765 ?
O52 Ce2 C22 101.55(9) 2_765 1_554 ?
O52 Ce2 C26 82.19(9) 2_765 . ?
C22 Ce2 Ce1 120.40(6) 1_554 2_765 ?
C22 Ce2 C26 175.70(9) 1_554 . ?
C26 Ce2 Ce1 59.04(6) . 2_765 ?
C11 O1 Ce1 92.1(2) . . ?
C11 O2 Ce1 95.2(2) . . ?
C23 O3 Ce1 96.0(2) . . ?
Ce2 O4 Ce1 106.65(8) 2_765 . ?
C23 O4 Ce1 92.57(19) . . ?
C23 O4 Ce2 154.6(2) . 2_765 ?
C22 O5 Ce2 94.9(2) . 1_556 ?
C22 O6 Ce2 92.8(2) . 1_556 ?
C36 O7 Ce1 129.4(2) . . ?
C43 O8 Ce1 129.2(2) . . ?
Ce1 O9 Ce2 106.54(8) 2_765 . ?
C26 O9 Ce1 156.4(2) . 2_765 ?
C26 O9 Ce2 91.50(18) . . ?
C24 O10 Ce1 139.5(2) . . ?
C34 O11 Ce1 136.7(2) . . ?
C38 O14 Ce2 131.3(2) . . ?
C39 O15 Ce2 130.0(2) . . ?
C26 O16 Ce2 97.4(2) . . ?
C24 O18 Ce2 137.7(2) . 2_765 ?
C34 O52 Ce2 142.3(2) . 2_765 ?
C38 N1 C47 121.5(4) . . ?
C38 N1 C48 121.1(3) . . ?
C48 N1 C47 117.3(3) . . ?
C43 N2 C45 120.0(3) . . ?
C43 N2 C54 122.0(4) . . ?
C54 N2 C45 118.0(3) . . ?
C36 N4 C52 120.9(4) . . ?
C36 N4 C53 120.0(5) . . ?
C52 N4 C53 119.1(5) . . ?
C39 N5 C49 121.4(4) . . ?
C39 N5 C51 121.5(4) . . ?
C49 N5 C51 117.1(4) . . ?
C2 C1 C10 119.8(3) . . ?
C2 C1 C11 116.2(3) . . ?
C10 C1 C11 123.9(3) . . ?
C1 C2 H2 119.3 . . ?
C1 C2 C3 121.3(3) . . ?
C3 C2 H2 119.3 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.1(3) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 C5 120.9(3) . . ?
C3 C4 C26 118.7(3) . . ?
C5 C4 C26 120.3(3) . . ?
C4 C5 C6 121.4(3) . . ?
C4 C5 C10 119.3(3) . . ?
C6 C5 C10 119.3(3) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.6(3) . . ?
C7 C6 H6 119.7 . . ?
C6 C7 H7 119.8 . . ?
C6 C7 C8 120.3(4) . . ?
C8 C7 H7 119.8 . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.5(4) . . ?
C9 C8 H8 119.7 . . ?
C8 C9 H9 119.3 . . ?
C8 C9 C10 121.4(4) . . ?
C10 C9 H9 119.3 . . ?
C1 C10 C5 118.5(3) . . ?
C9 C10 C1 123.8(3) . . ?
C9 C10 C5 117.7(3) . . ?
O1 C11 Ce1 62.15(18) . . ?
O1 C11 O2 121.2(3) . . ?
O1 C11 C1 121.1(3) . . ?
O2 C11 Ce1 59.06(17) . . ?
O2 C11 C1 117.6(3) . . ?
C1 C11 Ce1 176.3(3) . . ?
C13 C12 C17 119.3(3) . . ?
C13 C12 C21 121.4(3) . . ?
C17 C12 C21 119.3(3) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 C12 121.5(3) . . ?
C14 C13 H13 119.2 . . ?
C13 C14 H14 120.2 . . ?
C13 C14 C15 119.6(4) . . ?
C15 C14 H14 120.2 . . ?
C14 C15 H15 119.5 . . ?
C25 C15 C14 121.0(4) . . ?
C25 C15 H15 119.5 . . ?
C12 C17 C18 118.7(3) . . ?
C12 C17 C25 117.5(3) . . ?
C25 C17 C18 123.8(3) . . ?
C17 C18 C22 124.1(3) . . ?
C19 C18 C17 119.4(3) . . ?
C19 C18 C22 116.5(3) . . ?
C18 C19 H19 119.2 . . ?
C18 C19 C20 121.6(3) . . ?
C20 C19 H19 119.2 . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.5(3) . . ?
C21 C20 H20 119.7 . . ?
C12 C21 C23 120.1(3) . . ?
C20 C21 C12 120.4(3) . . ?
C20 C21 C23 119.5(3) . . ?
O5 C22 Ce2 59.45(17) . 1_556 ?
O5 C22 C18 117.7(3) . . ?
O6 C22 Ce2 61.55(17) . 1_556 ?
O6 C22 O5 120.9(3) . . ?
O6 C22 C18 121.3(3) . . ?
C18 C22 Ce2 176.3(2) . 1_556 ?
O3 C23 Ce1 59.62(17) . . ?
O3 C23 O4 121.9(3) . . ?
O3 C23 C21 120.2(3) . . ?
O4 C23 Ce1 62.60(17) . . ?
O4 C23 C21 117.9(3) . . ?
C21 C23 Ce1 174.8(2) . . ?
O10 C24 O18 126.3(3) . . ?
O10 C24 C27 116.7(3) . . ?
O18 C24 C27 116.9(3) . . ?
C15 C25 C17 121.1(3) . . ?
C15 C25 H25 119.4 . . ?
C17 C25 H25 119.4 . . ?
O9 C26 Ce2 63.65(17) . . ?
O9 C26 C4 119.3(3) . . ?
O16 C26 Ce2 58.23(17) . . ?
O16 C26 O9 121.7(3) . . ?
O16 C26 C4 119.0(3) . . ?
C4 C26 Ce2 175.1(2) . . ?
C28 C27 C24 117.1(3) . . ?
C28 C27 C31 120.7(3) . . ?
C31 C27 C24 122.1(3) . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 120.1(3) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 119.4 . . ?
C35 C29 C28 121.2(3) . . ?
C35 C29 H29 119.4 . . ?
C31 C30 C35 119.3(3) . . ?
C32 C30 C31 118.7(3) . . ?
C32 C30 C35 121.9(3) . . ?
C27 C31 C30 118.7(3) . . ?
C42 C31 C27 122.6(3) . . ?
C42 C31 C30 118.6(3) . . ?
C30 C32 H32 119.7 . . ?
C40 C32 C30 120.6(3) . . ?
C40 C32 H32 119.7 . . ?
O11 C34 C35 116.9(3) . 1_655 ?
O52 C34 O11 126.1(3) . . ?
O52 C34 C35 117.0(3) . 1_655 ?
C29 C35 C30 119.7(3) . . ?
C29 C35 C34 117.9(3) . 1_455 ?
C30 C35 C34 122.3(3) . 1_455 ?
O7 C36 N4 124.8(4) . . ?
O7 C36 H36 117.6 . . ?
N4 C36 H36 117.6 . . ?
O14 C38 N1 124.2(4) . . ?
O14 C38 H38 117.9 . . ?
N1 C38 H38 117.9 . . ?
O15 C39 N5 125.9(4) . . ?
O15 C39 H39 117.1 . . ?
N5 C39 H39 117.1 . . ?
C32 C40 H40 119.7 . . ?
C32 C40 C41 120.5(4) . . ?
C41 C40 H40 119.7 . . ?
C40 C41 H41 119.6 . . ?
C42 C41 C40 120.9(4) . . ?
C42 C41 H41 119.6 . . ?
C31 C42 H42 119.7 . . ?
C41 C42 C31 120.6(3) . . ?
C41 C42 H42 119.7 . . ?
O8 C43 N2 124.4(4) . . ?
O8 C43 H43 117.8 . . ?
N2 C43 H43 117.8 . . ?
N2 C45 H45A 109.5 . . ?
N2 C45 H45B 109.5 . . ?
N2 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N1 C47 H47A 109.5 . . ?
N1 C47 H47B 109.5 . . ?
N1 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N1 C48 H48A 109.5 . . ?
N1 C48 H48B 109.5 . . ?
N1 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N5 C49 H49A 109.5 . . ?
N5 C49 H49B 109.5 . . ?
N5 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N5 C51 H51A 109.5 . . ?
N5 C51 H51B 109.5 . . ?
N5 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N4 C52 H52A 109.5 . . ?
N4 C52 H52B 109.5 . . ?
N4 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N4 C53 H53A 109.5 . . ?
N4 C53 H53B 109.5 . . ?
N4 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N2 C54 H54A 109.5 . . ?
N2 C54 H54B 109.5 . . ?
N2 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 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 O1 C11 O2 0.6(3) . . . . ?
Ce1 O1 C11 C1 -178.0(3) . . . . ?
Ce1 O2 C11 O1 -0.6(4) . . . . ?
Ce1 O2 C11 C1 178.0(3) . . . . ?
Ce1 O3 C23 O4 -6.9(3) . . . . ?
Ce1 O3 C23 C21 174.0(3) . . . . ?
Ce1 O4 C23 O3 6.7(3) . . . . ?
Ce1 O4 C23 C21 -174.2(3) . . . . ?
Ce1 O7 C36 N4 -106.7(4) . . . . ?
Ce1 O8 C43 N2 -177.7(2) . . . . ?
Ce1 O9 C26 Ce2 140.6(5) 2_765 . . . ?
Ce1 O9 C26 O16 145.8(4) 2_765 . . . ?
Ce1 O9 C26 C4 -35.1(7) 2_765 . . . ?
Ce1 O10 C24 O18 -11.3(6) . . . . ?
Ce1 O10 C24 C27 171.7(2) . . . . ?
Ce1 O11 C34 O52 -6.2(6) . . . . ?
Ce1 O11 C34 C35 171.9(2) . . . 1_655 ?
Ce2 O4 C23 Ce1 139.8(5) 2_765 . . . ?
Ce2 O4 C23 O3 146.6(4) 2_765 . . . ?
Ce2 O4 C23 C21 -34.3(7) 2_765 . . . ?
Ce2 O5 C22 O6 3.3(3) 1_556 . . . ?
Ce2 O5 C22 C18 -177.2(2) 1_556 . . . ?
Ce2 O6 C22 O5 -3.3(3) 1_556 . . . ?
Ce2 O6 C22 C18 177.3(3) 1_556 . . . ?
Ce2 O9 C26 O16 5.2(3) . . . . ?
Ce2 O9 C26 C4 -175.6(3) . . . . ?
Ce2 O14 C38 N1 179.7(3) . . . . ?
Ce2 O15 C39 N5 -103.9(4) . . . . ?
Ce2 O16 C26 O9 -5.5(3) . . . . ?
Ce2 O16 C26 C4 175.4(3) . . . . ?
Ce2 O18 C24 O10 20.3(6) 2_765 . . . ?
Ce2 O18 C24 C27 -162.7(2) 2_765 . . . ?
Ce2 O52 C34 O11 -6.4(6) 2_765 . . . ?
Ce2 O52 C34 C35 175.5(2) 2_765 . . 1_655 ?
O10 C24 C27 C28 41.6(5) . . . . ?
O10 C24 C27 C31 -136.5(3) . . . . ?
O18 C24 C27 C28 -135.7(3) . . . . ?
O18 C24 C27 C31 46.2(5) . . . . ?
C1 C2 C3 C4 -2.2(5) . . . . ?
C2 C1 C10 C5 1.3(5) . . . . ?
C2 C1 C10 C9 179.4(3) . . . . ?
C2 C1 C11 O1 159.5(3) . . . . ?
C2 C1 C11 O2 -19.1(4) . . . . ?
C2 C3 C4 C5 2.6(5) . . . . ?
C2 C3 C4 C26 -173.7(3) . . . . ?
C3 C4 C5 C6 178.0(3) . . . . ?
C3 C4 C5 C10 -1.1(5) . . . . ?
C3 C4 C26 O9 -67.8(4) . . . . ?
C3 C4 C26 O16 111.4(4) . . . . ?
C4 C5 C6 C7 179.8(3) . . . . ?
C4 C5 C10 C1 -0.9(5) . . . . ?
C4 C5 C10 C9 -179.2(3) . . . . ?
C5 C4 C26 O9 115.8(4) . . . . ?
C5 C4 C26 O16 -65.0(4) . . . . ?
C5 C6 C7 C8 -0.4(6) . . . . ?
C6 C5 C10 C1 -180.0(3) . . . . ?
C6 C5 C10 C9 1.8(5) . . . . ?
C6 C7 C8 C9 1.5(7) . . . . ?
C7 C8 C9 C10 -0.8(7) . . . . ?
C8 C9 C10 C1 -178.9(4) . . . . ?
C8 C9 C10 C5 -0.8(6) . . . . ?
C10 C1 C2 C3 0.2(5) . . . . ?
C10 C1 C11 O1 -18.1(5) . . . . ?
C10 C1 C11 O2 163.2(3) . . . . ?
C10 C5 C6 C7 -1.2(5) . . . . ?
C11 C1 C2 C3 -177.5(3) . . . . ?
C11 C1 C10 C5 178.9(3) . . . . ?
C11 C1 C10 C9 -3.0(5) . . . . ?
C12 C13 C14 C15 -1.6(5) . . . . ?
C12 C17 C18 C19 1.0(5) . . . . ?
C12 C17 C18 C22 179.5(3) . . . . ?
C12 C17 C25 C15 -0.6(5) . . . . ?
C12 C21 C23 O3 -64.2(4) . . . . ?
C12 C21 C23 O4 116.7(3) . . . . ?
C13 C12 C17 C18 -179.6(3) . . . . ?
C13 C12 C17 C25 0.5(5) . . . . ?
C13 C12 C21 C20 178.0(3) . . . . ?
C13 C12 C21 C23 -2.3(5) . . . . ?
C13 C14 C15 C25 1.5(6) . . . . ?
C14 C15 C25 C17 -0.4(6) . . . . ?
C17 C12 C13 C14 0.6(5) . . . . ?
C17 C12 C21 C20 -0.3(5) . . . . ?
C17 C12 C21 C23 179.3(3) . . . . ?
C17 C18 C19 C20 0.8(5) . . . . ?
C17 C18 C22 O5 162.8(3) . . . . ?
C17 C18 C22 O6 -17.8(5) . . . . ?
C18 C17 C25 C15 179.5(3) . . . . ?
C18 C19 C20 C21 -2.4(5) . . . . ?
C19 C18 C22 O5 -18.7(4) . . . . ?
C19 C18 C22 O6 160.7(3) . . . . ?
C19 C20 C21 C12 2.1(5) . . . . ?
C19 C20 C21 C23 -177.6(3) . . . . ?
C20 C21 C23 O3 115.5(4) . . . . ?
C20 C21 C23 O4 -63.6(4) . . . . ?
C21 C12 C13 C14 -177.8(3) . . . . ?
C21 C12 C17 C18 -1.2(4) . . . . ?
C21 C12 C17 C25 178.9(3) . . . . ?
C22 C18 C19 C20 -177.8(3) . . . . ?
C24 C27 C28 C29 178.8(3) . . . . ?
C24 C27 C31 C30 -177.6(3) . . . . ?
C24 C27 C31 C42 6.4(5) . . . . ?
C25 C17 C18 C19 -179.1(3) . . . . ?
C25 C17 C18 C22 -0.7(5) . . . . ?
C26 C4 C5 C6 -5.8(5) . . . . ?
C26 C4 C5 C10 175.2(3) . . . . ?
C27 C28 C29 C35 -1.4(6) . . . . ?
C27 C31 C42 C41 174.4(3) . . . . ?
C28 C27 C31 C30 4.4(5) . . . . ?
C28 C27 C31 C42 -171.7(3) . . . . ?
C28 C29 C35 C30 4.4(5) . . . . ?
C28 C29 C35 C34 -175.6(3) . . . 1_455 ?
C30 C31 C42 C41 -1.6(5) . . . . ?
C30 C32 C40 C41 -1.9(6) . . . . ?
C31 C27 C28 C29 -3.1(5) . . . . ?
C31 C30 C32 C40 3.3(5) . . . . ?
C31 C30 C35 C29 -2.9(5) . . . . ?
C31 C30 C35 C34 177.1(3) . . . 1_455 ?
C32 C30 C31 C27 -177.8(3) . . . . ?
C32 C30 C31 C42 -1.6(5) . . . . ?
C32 C30 C35 C29 173.4(3) . . . . ?
C32 C30 C35 C34 -6.7(5) . . . 1_455 ?
C32 C40 C41 C42 -1.4(6) . . . . ?
C35 C30 C31 C27 -1.4(5) . . . . ?
C35 C30 C31 C42 174.8(3) . . . . ?
C35 C30 C32 C40 -173.0(3) . . . . ?
C40 C41 C42 C31 3.2(6) . . . . ?
C45 N2 C43 O8 -1.4(6) . . . . ?
C47 N1 C38 O14 179.7(4) . . . . ?
C48 N1 C38 O14 -1.6(6) . . . . ?
C49 N5 C39 O15 -0.2(6) . . . . ?
C51 N5 C39 O15 180.0(4) . . . . ?
C52 N4 C36 O7 1.2(6) . . . . ?
C53 N4 C36 O7 -179.6(4) . . . . ?
C54 N2 C43 O8 179.7(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
#
_vrf_PLAT112_CeMOF               
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem. c/2 91 %Fit
RESPONSE: The higher symmetry operation did not produce any crystal structure 
and the Addsym operation of PLATON was applied to confirm that no additional 
symmetry could be applied to the crystal model. So the Ce-MOF crystal contain 
triclinic P-1 space group is hence predicted.
;
# end Validation Reply Form

