# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_CMPD1
_database_code_depnum_ccdc_archive 'CCDC 1497996'
_audit_update_record             
;
2016-08-06 deposited with the CCDC.
2016-08-24 downloaded from the CCDC.
;
# UP 4344

_audit_creation_method           SHELXL-97

_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C64 H80 Ce Li4 N8 O4'
_chemical_formula_weight         1193.24

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'
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'
Li Li -0.0003 0.0001 '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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'F d d d '
_symmetry_Int_Tables_number      70

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/4, z+1/4'
'x+1/4, -y, z+1/4'
'-x+1/4, -y+3/4, z+1/2'
'x, y+1/2, z+1/2'
'-x, y+3/4, z+3/4'
'x+1/4, -y+1/2, z+3/4'
'-x+1/4, -y+5/4, z+1'
'x+1/2, y, z+1/2'
'-x+1/2, y+1/4, z+3/4'
'x+3/4, -y, z+3/4'
'-x+3/4, -y+3/4, z+1'
'x+1/2, y+1/2, z'
'-x+1/2, y+3/4, z+1/4'
'x+3/4, -y+1/2, z+1/4'
'-x+3/4, -y+5/4, z+1/2'
'-x, -y, -z'
'x, -y-1/4, -z-1/4'
'-x-1/4, y, -z-1/4'
'x-1/4, y-3/4, -z-1/2'
'-x, -y+1/2, -z+1/2'
'x, -y+1/4, -z+1/4'
'-x-1/4, y+1/2, -z+1/4'
'x-1/4, y-1/4, -z'
'-x+1/2, -y, -z+1/2'
'x+1/2, -y-1/4, -z+1/4'
'-x+1/4, y, -z+1/4'
'x+1/4, y-3/4, -z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/4, -z-1/4'
'-x+1/4, y+1/2, -z-1/4'
'x+1/4, y-1/4, -z-1/2'

_cell_length_a                   11.362(2)
_cell_length_b                   41.867(8)
_cell_length_c                   26.271(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     12497(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    143(1)
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.35

_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4976
_exptl_absorpt_coefficient_mu    0.780
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2007)'
_exptl_absorpt_correction_T_min  0.6730
_exptl_absorpt_correction_T_max  0.7456
_diffrn_ambient_temperature      143(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'CCD Area Detector'
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_reflns_number            93774
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_av_sigmaI/netI    0.0056
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -54
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.44
_diffrn_reflns_theta_max         27.49
_reflns_number_total             3580
_reflns_number_gt                3504
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0162P)²+22.8592P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3580
_refine_ls_number_parameters     189
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0171
_refine_ls_R_factor_gt           0.0164
_refine_ls_wR_factor_ref         0.0430
_refine_ls_wR_factor_gt          0.0421
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_restrained_S_all      1.128
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce 0.6250 0.1250 0.6250 0.01812(4) Uani 1 4 d S . .
O1 O 0.6250 0.1250 0.42772(4) 0.0264(2) Uani 1 2 d S . .
O2 O 0.6250 0.00287(3) 0.6250 0.0298(3) Uani 1 2 d S . .
N1 N 0.65260(8) 0.09006(2) 0.55035(3) 0.01970(18) Uani 1 1 d . . .
N2 N 0.54758(8) 0.08063(2) 0.57846(3) 0.02011(18) Uani 1 1 d . . .
C1 C 0.71784(10) 0.06515(3) 0.52963(4) 0.0207(2) Uani 1 1 d . . .
C2 C 0.67031(11) 0.03486(3) 0.51823(4) 0.0237(2) Uani 1 1 d . . .
H2 H 0.5921 0.0305 0.5260 0.031 Uiso 1 1 calc R . .
C3 C 0.73935(13) 0.01138(3) 0.49544(5) 0.0314(3) Uani 1 1 d . . .
H3 H 0.7068 -0.0086 0.4887 0.042 Uiso 1 1 calc R . .
C4 C 0.85578(13) 0.01726(3) 0.48269(5) 0.0375(3) Uani 1 1 d . . .
H4 H 0.9011 0.0015 0.4672 0.050 Uiso 1 1 calc R . .
C5 C 0.90364(12) 0.04703(3) 0.49347(5) 0.0352(3) Uani 1 1 d . . .
H5 H 0.9817 0.0511 0.4851 0.047 Uiso 1 1 calc R . .
C6 C 0.83707(11) 0.07073(3) 0.51654(5) 0.0271(2) Uani 1 1 d . . .
H6 H 0.8710 0.0905 0.5235 0.036 Uiso 1 1 calc R . .
C7 C 0.44143(10) 0.08373(2) 0.55258(4) 0.0209(2) Uani 1 1 d . . .
C8 C 0.33652(12) 0.08626(3) 0.58103(5) 0.0319(3) Uani 1 1 d . . .
H8 H 0.3399 0.0858 0.6164 0.042 Uiso 1 1 calc R . .
C9 C 0.22837(12) 0.08943(4) 0.55696(6) 0.0431(3) Uani 1 1 d . . .
H9 H 0.1603 0.0913 0.5764 0.057 Uiso 1 1 calc R . .
C10 C 0.22040(12) 0.08990(4) 0.50413(6) 0.0410(3) Uani 1 1 d . . .
H10 H 0.1479 0.0923 0.4882 0.054 Uiso 1 1 calc R . .
C11 C 0.32212(12) 0.08669(3) 0.47582(5) 0.0310(3) Uani 1 1 d . . .
H11 H 0.3174 0.0866 0.4405 0.041 Uiso 1 1 calc R . .
C12 C 0.43183(10) 0.08360(3) 0.49913(4) 0.0230(2) Uani 1 1 d . . .
H12 H 0.4991 0.0814 0.4792 0.031 Uiso 1 1 calc R . .
C13 C 0.72039(11) 0.11197(3) 0.39828(5) 0.0312(3) Uani 1 1 d . . .
H13A H 0.7926 0.1134 0.4178 0.042 Uiso 1 1 calc R . .
H13B H 0.7303 0.1245 0.3676 0.042 Uiso 1 1 calc R . .
C14 C 0.69887(13) 0.07759(3) 0.38397(5) 0.0358(3) Uani 1 1 d . . .
H14A H 0.6927 0.0649 0.4143 0.054 Uiso 1 1 calc R . .
H14B H 0.7632 0.0700 0.3636 0.054 Uiso 1 1 calc R . .
H14C H 0.6270 0.0760 0.3649 0.054 Uiso 1 1 calc R . .
C15 C 0.73011(14) -0.01593(3) 0.62671(6) 0.0409(3) Uani 1 1 d . . .
H15A H 0.7332 -0.0299 0.5973 0.054 Uiso 1 1 calc R . .
H15B H 0.7298 -0.0291 0.6570 0.054 Uiso 1 1 calc R . .
C16 C 0.83614(14) 0.00545(3) 0.62715(6) 0.0379(3) Uani 1 1 d . . .
H16A H 0.8376 0.0180 0.5965 0.057 Uiso 1 1 calc R . .
H16B H 0.9062 -0.0073 0.6291 0.057 Uiso 1 1 calc R . .
H16C H 0.8324 0.0194 0.6561 0.057 Uiso 1 1 calc R . .
Li1 Li 0.6250 0.1250 0.50076(11) 0.0296(6) Uani 1 2 d S . .
Li2 Li 0.6250 0.04856(7) 0.6250 0.0316(7) Uani 1 2 d S . .


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 N2 2.3915(10) . ?
Ce1 N2 2.3915(9) 27_656 ?
Ce1 N2 2.3915(10) 8_644 ?
Ce1 N2 2.3915(9) 22_556 ?
Ce1 N1 2.4665(10) . ?
Ce1 N1 2.4665(10) 27_656 ?
Ce1 N1 2.4665(10) 8_644 ?
Ce1 N1 2.4665(10) 22_556 ?
Ce1 Li2 3.200(3) . ?
Ce1 Li2 3.200(3) 22_556 ?
Ce1 Li1 3.264(3) . ?
Ce1 Li1 3.264(3) 22_556 ?
O1 C13 1.4390(14) 8_644 ?
O1 C13 1.4390(14) . ?
O1 Li1 1.919(3) . ?
O2 C15 1.4311(16) 27_656 ?
O2 C15 1.4311(16) . ?
O2 Li2 1.913(3) . ?
N1 C1 1.3905(14) . ?
N1 N2 1.4578(13) . ?
N1 Li1 1.984(2) . ?
N1 Li2 2.639(2) . ?
N2 C7 1.3906(14) . ?
N2 Li2 2.018(2) . ?
C1 C2 1.4106(16) . ?
C1 C6 1.4171(17) . ?
C2 C3 1.3928(16) . ?
C3 C4 1.387(2) . ?
C4 C5 1.389(2) . ?
C5 C6 1.3869(18) . ?
C7 C12 1.4085(16) . ?
C7 C8 1.4108(17) . ?
C8 C9 1.3884(19) . ?
C9 C10 1.391(2) . ?
C10 C11 1.381(2) . ?
C11 C12 1.3949(17) . ?
C13 C14 1.5076(18) . ?
C15 C16 1.501(2) . ?
Li1 N1 1.984(2) 8_644 ?
Li2 N2 2.018(2) 27_656 ?
Li2 N1 2.639(2) 27_656 ?

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
N2 Ce1 N2 78.07(5) . 27_656 ?
N2 Ce1 N2 118.51(4) . 8_644 ?
N2 Ce1 N2 136.84(5) 27_656 8_644 ?
N2 Ce1 N2 136.84(5) . 22_556 ?
N2 Ce1 N2 118.51(4) 27_656 22_556 ?
N2 Ce1 N2 78.07(5) 8_644 22_556 ?
N2 Ce1 N1 34.88(3) . . ?
N2 Ce1 N1 84.21(3) 27_656 . ?
N2 Ce1 N1 90.43(3) 8_644 . ?
N2 Ce1 N1 156.04(3) 22_556 . ?
N2 Ce1 N1 84.21(3) . 27_656 ?
N2 Ce1 N1 34.88(3) 27_656 27_656 ?
N2 Ce1 N1 156.04(3) 8_644 27_656 ?
N2 Ce1 N1 90.43(3) 22_556 27_656 ?
N1 Ce1 N1 107.26(4) . 27_656 ?
N2 Ce1 N1 90.43(3) . 8_644 ?
N2 Ce1 N1 156.04(3) 27_656 8_644 ?
N2 Ce1 N1 34.88(3) 8_644 8_644 ?
N2 Ce1 N1 84.21(3) 22_556 8_644 ?
N1 Ce1 N1 74.67(4) . 8_644 ?
N1 Ce1 N1 165.39(4) 27_656 8_644 ?
N2 Ce1 N1 156.04(3) . 22_556 ?
N2 Ce1 N1 90.43(3) 27_656 22_556 ?
N2 Ce1 N1 84.21(3) 8_644 22_556 ?
N2 Ce1 N1 34.88(3) 22_556 22_556 ?
N1 Ce1 N1 165.39(4) . 22_556 ?
N1 Ce1 N1 74.67(4) 27_656 22_556 ?
N1 Ce1 N1 107.26(4) 8_644 22_556 ?
N2 Ce1 Li2 39.03(2) . . ?
N2 Ce1 Li2 39.03(2) 27_656 . ?
N2 Ce1 Li2 140.97(2) 8_644 . ?
N2 Ce1 Li2 140.97(2) 22_556 . ?
N1 Ce1 Li2 53.63(2) . . ?
N1 Ce1 Li2 53.63(2) 27_656 . ?
N1 Ce1 Li2 126.37(2) 8_644 . ?
N1 Ce1 Li2 126.37(2) 22_556 . ?
N2 Ce1 Li2 140.97(2) . 22_556 ?
N2 Ce1 Li2 140.97(2) 27_656 22_556 ?
N2 Ce1 Li2 39.03(2) 8_644 22_556 ?
N2 Ce1 Li2 39.03(2) 22_556 22_556 ?
N1 Ce1 Li2 126.37(2) . 22_556 ?
N1 Ce1 Li2 126.37(2) 27_656 22_556 ?
N1 Ce1 Li2 53.63(2) 8_644 22_556 ?
N1 Ce1 Li2 53.63(2) 22_556 22_556 ?
Li2 Ce1 Li2 180.0 . 22_556 ?
N2 Ce1 Li1 59.26(2) . . ?
N2 Ce1 Li1 120.74(2) 27_656 . ?
N2 Ce1 Li1 59.26(2) 8_644 . ?
N2 Ce1 Li1 120.74(2) 22_556 . ?
N1 Ce1 Li1 37.34(2) . . ?
N1 Ce1 Li1 142.66(2) 27_656 . ?
N1 Ce1 Li1 37.34(2) 8_644 . ?
N1 Ce1 Li1 142.66(2) 22_556 . ?
Li2 Ce1 Li1 90.0 . . ?
Li2 Ce1 Li1 90.0 22_556 . ?
N2 Ce1 Li1 120.74(2) . 22_556 ?
N2 Ce1 Li1 59.26(2) 27_656 22_556 ?
N2 Ce1 Li1 120.74(2) 8_644 22_556 ?
N2 Ce1 Li1 59.26(2) 22_556 22_556 ?
N1 Ce1 Li1 142.66(2) . 22_556 ?
N1 Ce1 Li1 37.34(2) 27_656 22_556 ?
N1 Ce1 Li1 142.66(2) 8_644 22_556 ?
N1 Ce1 Li1 37.34(2) 22_556 22_556 ?
Li2 Ce1 Li1 90.0 . 22_556 ?
Li2 Ce1 Li1 90.0 22_556 22_556 ?
Li1 Ce1 Li1 180.0 . 22_556 ?
C13 O1 C13 114.96(14) 8_644 . ?
C13 O1 Li1 122.52(7) 8_644 . ?
C13 O1 Li1 122.52(7) . . ?
C15 O2 C15 113.25(14) 27_656 . ?
C15 O2 Li2 123.37(7) 27_656 . ?
C15 O2 Li2 123.37(7) . . ?
C1 N1 N2 115.56(9) . . ?
C1 N1 Li1 112.34(9) . . ?
N2 N1 Li1 113.77(7) . . ?
C1 N1 Ce1 145.47(7) . . ?
N2 N1 Ce1 69.75(5) . . ?
Li1 N1 Ce1 93.71(7) . . ?
C1 N1 Li2 81.98(7) . . ?
N2 N1 Li2 49.30(5) . . ?
Li1 N1 Li2 162.71(6) . . ?
Ce1 N1 Li2 77.55(6) . . ?
C7 N2 N1 115.91(8) . . ?
C7 N2 Li2 137.44(9) . . ?
N1 N2 Li2 97.49(6) . . ?
C7 N2 Ce1 119.77(7) . . ?
N1 N2 Ce1 75.37(5) . . ?
Li2 N2 Ce1 92.68(7) . . ?
N1 C1 C2 123.60(10) . . ?
N1 C1 C6 118.76(10) . . ?
C2 C1 C6 117.55(10) . . ?
C3 C2 C1 120.67(12) . . ?
C4 C3 C2 121.05(12) . . ?
C3 C4 C5 118.92(12) . . ?
C6 C5 C4 121.16(13) . . ?
C5 C6 C1 120.64(12) . . ?
N2 C7 C12 123.66(10) . . ?
N2 C7 C8 118.73(10) . . ?
C12 C7 C8 117.58(11) . . ?
C9 C8 C7 120.91(12) . . ?
C8 C9 C10 120.89(13) . . ?
C11 C10 C9 118.79(12) . . ?
C10 C11 C12 121.36(12) . . ?
C11 C12 C7 120.44(11) . . ?
O1 C13 C14 111.94(10) . . ?
O2 C15 C16 110.00(11) . . ?
O1 Li1 N1 131.05(7) . . ?
O1 Li1 N1 131.05(7) . 8_644 ?
N1 Li1 N1 97.90(14) . 8_644 ?
O1 Li1 Ce1 180.0 . . ?
N1 Li1 Ce1 48.95(7) . . ?
N1 Li1 Ce1 48.95(7) 8_644 . ?
O2 Li2 N2 131.71(7) . . ?
O2 Li2 N2 131.71(7) . 27_656 ?
N2 Li2 N2 96.57(14) . 27_656 ?
O2 Li2 N1 131.18(5) . . ?
N2 Li2 N1 33.21(4) . . ?
N2 Li2 N1 87.73(10) 27_656 . ?
O2 Li2 N1 131.18(5) . 27_656 ?
N2 Li2 N1 87.73(10) . 27_656 ?
N2 Li2 N1 33.21(4) 27_656 27_656 ?
N1 Li2 N1 97.64(10) . 27_656 ?
O2 Li2 Ce1 180.0 . . ?
N2 Li2 Ce1 48.29(7) . . ?
N2 Li2 Ce1 48.29(7) 27_656 . ?
N1 Li2 Ce1 48.82(5) . . ?
N1 Li2 Ce1 48.82(5) 27_656 . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.187
_refine_diff_density_rms         0.039
####################################################################### 
# 
# 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_CMPD2
_database_code_depnum_ccdc_archive 'CCDC 1497997'
_audit_update_record             
;
2016-08-06 deposited with the CCDC.
2016-08-24 downloaded from the CCDC.
;
# UP4584 
_audit_creation_method           SHELXL-97

_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C64 H72 Ce Cl8 Li4 N8 O4'
_chemical_formula_weight         1468.78

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'
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'
Li Li -0.0003 0.0001 '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'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1       '
_symmetry_Int_Tables_number      2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.7988(5)
_cell_length_b                   20.7565(7)
_cell_length_c                   22.4945(8)
_cell_angle_alpha                90.464(2)
_cell_angle_beta                 92.957(2)
_cell_angle_gamma                90.456(2)
_cell_volume                     6900.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(1)
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10

_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3000
_exptl_absorpt_coefficient_mu    1.020
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2007)'
_exptl_absorpt_correction_T_min  0.5993
_exptl_absorpt_correction_T_max  0.7456
_diffrn_ambient_temperature      100(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'CCD Area Detector'
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_reflns_number            212076
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.38
_diffrn_reflns_theta_max         27.50
_reflns_number_total             30906
_reflns_number_gt                27011
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0401P)²+31.3486P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         30906
_refine_ls_number_parameters     1720
_refine_ls_number_restraints     492
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0497
_refine_ls_wR_factor_ref         0.1488
_refine_ls_wR_factor_gt          0.1375
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_restrained_S_all      1.148
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce 0.49481(2) 0.152929(15) 0.756539(15) 0.02287(7) Uani 1 1 d . B .
Cl1 Cl 0.53069(13) 0.40360(9) 0.99581(7) 0.0417(4) Uani 1 1 d . C .
Cl2 Cl 0.98051(14) 0.23319(12) 0.65424(11) 0.0600(5) Uani 1 1 d . . .
Cl3 Cl 0.16383(12) 0.21368(10) 0.49259(8) 0.0436(4) Uani 1 1 d . C .
Cl4 Cl 0.37109(12) 0.49741(7) 0.87549(8) 0.0362(4) Uani 1 1 d . . .
Cl5 Cl 0.39899(19) -0.10797(10) 0.97998(9) 0.0617(6) Uani 1 1 d . C .
Cl6 Cl 0.03352(12) 0.07846(9) 0.58525(9) 0.0475(4) Uani 1 1 d . . .
Cl7 Cl 0.59989(15) -0.19027(8) 0.87871(8) 0.0436(4) Uani 1 1 d . C .
Cl8 Cl 0.82743(13) 0.11638(11) 0.51523(8) 0.0501(5) Uani 1 1 d . . .
O1 O 0.5815(3) 0.3630(2) 0.6702(2) 0.0298(9) Uani 1 1 d . . .
O2 O 0.2077(3) 0.1947(2) 0.8546(2) 0.0332(10) Uani 1 1 d . . .
O3 O 0.4319(3) -0.0517(2) 0.6367(2) 0.0424(11) Uani 1 1 d DU . .
O4 O 0.7972(4) 0.0947(3) 0.8588(2) 0.0482(13) Uani 1 1 d DU . .
N1 N 0.6146(4) 0.2048(2) 0.8161(2) 0.0243(10) Uani 1 1 d . . .
N2 N 0.6190(3) 0.2295(2) 0.7555(2) 0.0202(9) Uani 1 1 d . B .
N3 N 0.4245(3) 0.2385(2) 0.7010(2) 0.0228(10) Uani 1 1 d . . .
N4 N 0.3866(3) 0.2397(2) 0.7593(2) 0.0201(9) Uani 1 1 d . B .
N5 N 0.3701(3) 0.0980(2) 0.7989(2) 0.0229(10) Uani 1 1 d . . .
N6 N 0.3738(4) 0.0768(2) 0.7374(2) 0.0262(11) Uani 1 1 d . B .
N7 N 0.6044(4) 0.0673(2) 0.7649(2) 0.0253(10) Uani 1 1 d . . .
N8 N 0.5697(3) 0.0702(2) 0.7042(2) 0.0233(10) Uani 1 1 d . B .
C1 C 0.5993(4) 0.2521(3) 0.8579(2) 0.0244(12) Uani 1 1 d . C .
C2 C 0.5639(5) 0.2347(3) 0.9131(3) 0.0297(13) Uani 1 1 d . . .
H2 H 0.5528 0.1914 0.9206 0.039 Uiso 1 1 calc R C .
C3 C 0.5455(5) 0.2799(3) 0.9555(3) 0.0336(14) Uani 1 1 d . C .
H3 H 0.5228 0.2672 0.9914 0.045 Uiso 1 1 calc R . .
C4 C 0.5607(5) 0.3444(3) 0.9449(3) 0.0324(14) Uani 1 1 d . . .
C5 C 0.5992(5) 0.3640(3) 0.8927(3) 0.0312(14) Uani 1 1 d . C .
H5 H 0.6120 0.4073 0.8864 0.042 Uiso 1 1 calc R . .
C6 C 0.6180(4) 0.3178(3) 0.8502(3) 0.0288(13) Uani 1 1 d . . .
H6 H 0.6438 0.3308 0.8154 0.038 Uiso 1 1 calc R C .
C7 C 0.7057(4) 0.2289(3) 0.7343(2) 0.0221(11) Uani 1 1 d . . .
C8 C 0.7841(4) 0.2254(3) 0.7703(3) 0.0242(11) Uani 1 1 d . B .
H8 H 0.7800 0.2226 0.8113 0.032 Uiso 1 1 calc R . .
C9 C 0.8690(4) 0.2257(3) 0.7464(3) 0.0282(12) Uani 1 1 d . . .
H9 H 0.9212 0.2215 0.7709 0.037 Uiso 1 1 calc R C .
C10 C 0.8745(4) 0.2326(3) 0.6856(3) 0.0325(14) Uani 1 1 d . C .
C11 C 0.7988(4) 0.2401(3) 0.6480(3) 0.0314(13) Uani 1 1 d . . .
H11 H 0.8041 0.2470 0.6075 0.042 Uiso 1 1 calc R C .
C12 C 0.7143(4) 0.2372(3) 0.6722(3) 0.0233(11) Uani 1 1 d . C .
H12 H 0.6624 0.2406 0.6473 0.031 Uiso 1 1 calc R . .
C13 C 0.3613(4) 0.2342(3) 0.6529(3) 0.0216(11) Uani 1 1 d . C .
C14 C 0.3923(4) 0.2221(3) 0.5965(3) 0.0251(12) Uani 1 1 d . . .
H14 H 0.4541 0.2182 0.5920 0.033 Uiso 1 1 calc R C .
C15 C 0.3327(4) 0.2159(3) 0.5468(3) 0.0298(13) Uani 1 1 d . C .
H15 H 0.3545 0.2066 0.5097 0.040 Uiso 1 1 calc R . .
C16 C 0.2414(4) 0.2234(3) 0.5531(3) 0.0295(13) Uani 1 1 d . . .
C17 C 0.2088(4) 0.2371(3) 0.6077(3) 0.0255(12) Uani 1 1 d . C .
H17 H 0.1471 0.2426 0.6115 0.034 Uiso 1 1 calc R . .
C18 C 0.2689(4) 0.2428(3) 0.6579(3) 0.0242(12) Uani 1 1 d . . .
H18 H 0.2467 0.2524 0.6948 0.032 Uiso 1 1 calc R C .
C19 C 0.3818(4) 0.3012(3) 0.7847(2) 0.0192(10) Uani 1 1 d . . .
C20 C 0.3851(4) 0.3587(3) 0.7517(3) 0.0225(11) Uani 1 1 d . B .
H20 H 0.3902 0.3565 0.7107 0.030 Uiso 1 1 calc R . .
C21 C 0.3809(4) 0.4181(3) 0.7795(3) 0.0255(12) Uani 1 1 d . . .
H21 H 0.3840 0.4554 0.7571 0.034 Uiso 1 1 calc R C .
C22 C 0.3722(4) 0.4227(3) 0.8403(3) 0.0271(12) Uani 1 1 d . C .
C23 C 0.3656(4) 0.3670(3) 0.8734(3) 0.0237(12) Uani 1 1 d . . .
H23 H 0.3576 0.3697 0.9141 0.032 Uiso 1 1 calc R C .
C24 C 0.3709(4) 0.3080(3) 0.8462(3) 0.0221(11) Uani 1 1 d . C .
H24 H 0.3671 0.2711 0.8692 0.029 Uiso 1 1 calc R . .
C25 C 0.3783(4) 0.0477(3) 0.8398(3) 0.0252(12) Uani 1 1 d . C .
C26 C 0.4048(4) 0.0629(3) 0.8988(3) 0.0284(13) Uani 1 1 d . . .
H26 H 0.4193 0.1054 0.9090 0.038 Uiso 1 1 calc R C .
C27 C 0.4101(5) 0.0164(3) 0.9424(3) 0.0364(15) Uani 1 1 d . C .
H27 H 0.4270 0.0274 0.9816 0.048 Uiso 1 1 calc R . .
C28 C 0.3897(5) -0.0472(3) 0.9267(3) 0.0372(16) Uani 1 1 d . . .
C29 C 0.3628(6) -0.0640(3) 0.8688(3) 0.0400(17) Uani 1 1 d . C .
H29 H 0.3488 -0.1066 0.8588 0.053 Uiso 1 1 calc R . .
C30 C 0.3570(5) -0.0163(3) 0.8256(3) 0.0306(13) Uani 1 1 d . . .
H30 H 0.3387 -0.0273 0.7867 0.041 Uiso 1 1 calc R C .
C31 C 0.2909(4) 0.0795(3) 0.7041(3) 0.0235(12) Uani 1 1 d . . .
C32 C 0.2927(4) 0.0765(3) 0.6416(3) 0.0295(13) Uani 1 1 d . C .
H32 H 0.3482 0.0751 0.6241 0.039 Uiso 1 1 calc R . .
C33 C 0.2149(4) 0.0757(3) 0.6061(3) 0.0296(13) Uani 1 1 d . . .
H33 H 0.2175 0.0732 0.5650 0.039 Uiso 1 1 calc R C .
C34 C 0.1307(5) 0.0787(3) 0.6324(3) 0.0334(14) Uani 1 1 d . C .
C35 C 0.1266(4) 0.0824(3) 0.6919(4) 0.0380(16) Uani 1 1 d . . .
H35 H 0.0705 0.0849 0.7086 0.051 Uiso 1 1 calc R C .
C36 C 0.2057(5) 0.0826(3) 0.7294(3) 0.0287(13) Uani 1 1 d . B .
H36 H 0.2019 0.0847 0.7705 0.038 Uiso 1 1 calc R . .
C37 C 0.6020(4) 0.0058(3) 0.7888(3) 0.0250(12) Uani 1 1 d . B .
C38 C 0.6076(5) -0.0008(3) 0.8516(3) 0.0313(14) Uani 1 1 d . . .
H38 H 0.6109 0.0361 0.8754 0.042 Uiso 1 1 calc R C .
C39 C 0.6081(5) -0.0597(3) 0.8779(3) 0.0325(14) Uani 1 1 d . C .
H39 H 0.6132 -0.0625 0.9192 0.043 Uiso 1 1 calc R . .
C40 C 0.6013(5) -0.1154(3) 0.8438(3) 0.0302(13) Uani 1 1 d . . .
C41 C 0.5951(5) -0.1117(3) 0.7826(3) 0.0306(13) Uani 1 1 d . B .
H41 H 0.5904 -0.1491 0.7596 0.041 Uiso 1 1 calc R . .
C42 C 0.5958(4) -0.0517(3) 0.7554(3) 0.0247(12) Uani 1 1 d . . .
H42 H 0.5921 -0.0496 0.7141 0.033 Uiso 1 1 calc R B .
C43 C 0.6330(4) 0.0811(3) 0.6615(3) 0.0229(11) Uani 1 1 d . . .
C44 C 0.7269(4) 0.0716(3) 0.6716(3) 0.0237(11) Uani 1 1 d . C .
H44 H 0.7493 0.0580 0.7087 0.032 Uiso 1 1 calc R . .
C45 C 0.7861(4) 0.0821(3) 0.6271(3) 0.0295(13) Uani 1 1 d . . .
H45 H 0.8477 0.0751 0.6342 0.039 Uiso 1 1 calc R C .
C46 C 0.7530(5) 0.1030(3) 0.5722(3) 0.0313(13) Uani 1 1 d . C .
C47 C 0.6624(4) 0.1128(3) 0.5606(3) 0.0305(13) Uani 1 1 d . . .
H47 H 0.6412 0.1262 0.5231 0.041 Uiso 1 1 calc R C .
C48 C 0.6022(4) 0.1027(3) 0.6053(3) 0.0279(12) Uani 1 1 d . C .
H48 H 0.5409 0.1103 0.5977 0.037 Uiso 1 1 calc R . .
C49 C 0.6557(4) 0.4010(3) 0.6964(3) 0.0322(14) Uani 1 1 d . . .
H49a H 0.6871 0.4222 0.6651 0.043 Uiso 1 1 calc R . .
H49b H 0.6983 0.3727 0.7173 0.043 Uiso 1 1 calc R . .
C50 C 0.6229(5) 0.4522(3) 0.7404(3) 0.0385(15) Uani 1 1 d . . .
H50a H 0.5969 0.4876 0.7184 0.058 Uiso 1 1 calc R . .
H50b H 0.6732 0.4675 0.7654 0.058 Uiso 1 1 calc R . .
H50c H 0.5781 0.4335 0.7645 0.058 Uiso 1 1 calc R . .
C51 C 0.5267(5) 0.3956(3) 0.6251(3) 0.0369(15) Uani 1 1 d . . .
H51a H 0.5055 0.4357 0.6416 0.049 Uiso 1 1 calc R . .
H51b H 0.4741 0.3690 0.6143 0.049 Uiso 1 1 calc R . .
C52 C 0.5753(6) 0.4101(5) 0.5701(3) 0.054(2) Uani 1 1 d . . .
H52a H 0.6250 0.4389 0.5798 0.081 Uiso 1 1 calc R . .
H52b H 0.5343 0.4299 0.5414 0.081 Uiso 1 1 calc R . .
H52c H 0.5976 0.3708 0.5538 0.081 Uiso 1 1 calc R . .
C53 C 0.2134(5) 0.1570(3) 0.9093(4) 0.0433(18) Uani 1 1 d . . .
H53a H 0.2444 0.1170 0.9017 0.058 Uiso 1 1 calc R . .
H53b H 0.1527 0.1463 0.9204 0.058 Uiso 1 1 calc R . .
C54 C 0.2626(6) 0.1919(4) 0.9609(4) 0.051(2) Uani 1 1 d . . .
H54a H 0.3242 0.1999 0.9514 0.077 Uiso 1 1 calc R . .
H54b H 0.2616 0.1658 0.9959 0.077 Uiso 1 1 calc R . .
H54c H 0.2334 0.2321 0.9681 0.077 Uiso 1 1 calc R . .
C55 C 0.1378(5) 0.2421(4) 0.8556(4) 0.0425(18) Uani 1 1 d . . .
H55a H 0.1528 0.2739 0.8865 0.057 Uiso 1 1 calc R . .
H55b H 0.0809 0.2217 0.8644 0.057 Uiso 1 1 calc R . .
C56 C 0.1287(5) 0.2743(4) 0.7965(3) 0.0406(16) Uani 1 1 d . . .
H56a H 0.1862 0.2920 0.7869 0.061 Uiso 1 1 calc R . .
H56b H 0.0851 0.3082 0.7981 0.061 Uiso 1 1 calc R . .
H56c H 0.1089 0.2433 0.7666 0.061 Uiso 1 1 calc R . .
C58 C 0.5238(8) -0.1011(5) 0.5586(5) 0.086(3) Uani 1 1 d DU . .
H58a H 0.5407 -0.0917 0.5189 0.129 Uiso 0.40 1 calc PR A 1
H58b H 0.4764 -0.1330 0.5570 0.129 Uiso 0.40 1 calc PR A 1
H58c H 0.5753 -0.1172 0.5813 0.129 Uiso 0.40 1 calc PR A 1
H58a* H 0.5532 -0.0898 0.5230 0.129 Uiso 0.60 1 calc PR A 2
H58b* H 0.4863 -0.1385 0.5510 0.129 Uiso 0.60 1 calc PR A 2
H58c* H 0.5686 -0.1103 0.5897 0.129 Uiso 0.60 1 calc PR A 2
C57 C 0.4912(16) -0.0410(7) 0.5874(9) 0.053(5) Uani 0.40 1 d PDU B 1
H57a H 0.5433 -0.0159 0.6021 0.070 Uiso 0.40 1 calc PR B 1
H57b H 0.4588 -0.0156 0.5573 0.070 Uiso 0.40 1 calc PR B 1
C59 C 0.3791(11) -0.1029(6) 0.6626(8) 0.043(4) Uani 0.40 1 d PDU B 1
H59a H 0.3957 -0.1058 0.7048 0.058 Uiso 0.40 1 calc PR B 1
H59b H 0.3935 -0.1437 0.6441 0.058 Uiso 0.40 1 calc PR B 1
C60 C 0.2784(14) -0.092(3) 0.6544(17) 0.063(10) Uani 0.40 1 d PDU B 1
H60a H 0.2462 -0.1261 0.6722 0.095 Uiso 0.40 1 calc PR B 1
H60b H 0.2615 -0.0897 0.6127 0.095 Uiso 0.40 1 calc PR B 1
H60c H 0.2638 -0.0515 0.6732 0.095 Uiso 0.40 1 calc PR B 1
C61 C 0.7830(14) 0.1029(7) 0.9224(5) 0.064(5) Uani 0.50 1 d PDU C 1
H61a H 0.8190 0.0723 0.9456 0.085 Uiso 0.50 1 calc PR C 1
H61b H 0.7197 0.0962 0.9302 0.085 Uiso 0.50 1 calc PR C 1
C63 C 0.8889(9) 0.0728(11) 0.8579(6) 0.077(5) Uani 0.50 1 d PDU C 1
H63a H 0.8977 0.0376 0.8856 0.102 Uiso 0.50 1 calc PR C 1
H63b H 0.9298 0.1075 0.8705 0.102 Uiso 0.50 1 calc PR C 1
C57* C 0.4661(11) -0.0457(5) 0.5775(4) 0.065(4) Uani 0.60 1 d PDU B 2
H57a* H 0.5015 -0.0062 0.5762 0.086 Uiso 0.60 1 calc PR B 2
H57b* H 0.4151 -0.0417 0.5490 0.086 Uiso 0.60 1 calc PR B 2
C59* C 0.3522(8) -0.0896(6) 0.6178(5) 0.045(3) Uani 0.60 1 d PDU B 2
H59a* H 0.3697 -0.1317 0.6036 0.060 Uiso 0.60 1 calc PR B 2
H59b* H 0.3179 -0.0680 0.5861 0.060 Uiso 0.60 1 calc PR B 2
C60* C 0.2969(14) -0.0960(13) 0.6717(8) 0.047(4) Uani 0.60 1 d PDU B 2
H60a* H 0.2431 -0.1206 0.6615 0.070 Uiso 0.60 1 calc PR B 2
H60b* H 0.2805 -0.0539 0.6854 0.070 Uiso 0.60 1 calc PR B 2
H60c* H 0.3318 -0.1174 0.7027 0.070 Uiso 0.60 1 calc PR B 2
C61* C 0.8639(8) 0.1321(8) 0.8943(7) 0.065(5) Uani 0.50 1 d PDU C 2
H61a* H 0.8967 0.1610 0.8693 0.086 Uiso 0.50 1 calc PR C 2
H61b* H 0.9068 0.1039 0.9149 0.086 Uiso 0.50 1 calc PR C 2
C63* C 0.8338(10) 0.0349(6) 0.8342(6) 0.067(4) Uani 0.50 1 d PDU C 2
H63a* H 0.7866 0.0122 0.8108 0.089 Uiso 0.50 1 calc PR C 2
H63b* H 0.8546 0.0071 0.8665 0.089 Uiso 0.50 1 calc PR C 2
C64 C 0.9107(8) 0.0501(5) 0.7960(4) 0.087(3) Uani 1 1 d DU . .
H64a H 0.9722 0.0358 0.7964 0.130 Uiso 0.50 1 calc PR C 1
H64b H 0.9028 0.0851 0.7685 0.130 Uiso 0.50 1 calc PR C 1
H64c H 0.8709 0.0152 0.7837 0.130 Uiso 0.50 1 calc PR C 1
H64a* H 0.9341 0.0109 0.7803 0.130 Uiso 0.50 1 calc PR C 2
H64b* H 0.9576 0.0722 0.8193 0.130 Uiso 0.50 1 calc PR C 2
H64c* H 0.8897 0.0771 0.7637 0.130 Uiso 0.50 1 calc PR C 2
C62 C 0.8112(7) 0.1697(5) 0.9383(4) 0.073(3) Uani 1 1 d D . .
H62a H 0.8029 0.1774 0.9798 0.110 Uiso 0.50 1 calc PR C 1
H62b H 0.7753 0.1994 0.9149 0.110 Uiso 0.50 1 calc PR C 1
H62c H 0.8739 0.1757 0.9304 0.110 Uiso 0.50 1 calc PR C 1
H62a* H 0.8522 0.1956 0.9631 0.110 Uiso 0.50 1 calc PR C 2
H62b* H 0.7791 0.1404 0.9625 0.110 Uiso 0.50 1 calc PR C 2
H62c* H 0.7689 0.1972 0.9172 0.110 Uiso 0.50 1 calc PR C 2
Li1 Li 0.5358(8) 0.2950(5) 0.7144(5) 0.030(2) Uani 1 1 d . B .
Li2 Li 0.2949(8) 0.1788(5) 0.7954(5) 0.034(2) Uani 1 1 d . B .
Li3 Li 0.4564(9) 0.0116(5) 0.6997(5) 0.037(3) Uani 1 1 d . B .
Li4 Li 0.6970(8) 0.1272(5) 0.8115(5) 0.032(2) Uani 1 1 d . B .
Ce1' Ce 0.97748(2) 0.655175(15) 0.751937(14) 0.02148(7) Uani 1 1 d . D .
Cl1' Cl 0.6607(2) 0.60537(14) 0.47834(14) 0.0949(11) Uani 1 1 d . E .
Cl2' Cl 0.90677(13) 0.32421(8) 0.88354(8) 0.0411(4) Uani 1 1 d . . .
Cl4' Cl 0.50789(13) 0.72820(10) 0.60443(11) 0.0543(5) Uani 1 1 d . . .
Cl5' Cl 1.29436(16) 0.71966(13) 0.50209(9) 0.0643(7) Uani 1 1 d . D .
Cl6' Cl 1.12820(14) 0.99480(9) 0.88440(9) 0.0464(4) Uani 1 1 d . . .
Cl7' Cl 1.43018(12) 0.56346(9) 0.60310(9) 0.0459(4) Uani 1 1 d . D .
Cl8' Cl 1.10854(16) 0.39622(10) 0.98406(9) 0.0559(6) Uani 1 1 d . . .
O1' O 0.6804(3) 0.6088(2) 0.8453(2) 0.0332(10) Uani 1 1 d . . .
O2' O 0.8998(3) 0.8756(2) 0.6648(2) 0.0356(10) Uani 1 1 d . . .
O3' O 1.2771(3) 0.6948(2) 0.85902(19) 0.0285(9) Uani 1 1 d . . .
O4' O 1.0168(3) 0.4483(2) 0.6335(2) 0.0400(11) Uani 1 1 d DU . .
N1' N 0.8983(3) 0.5722(2) 0.6957(2) 0.0241(10) Uani 1 1 d . . .
N2' N 0.8602(4) 0.5713(2) 0.7537(2) 0.0240(10) Uani 1 1 d . D .
N3' N 0.8607(4) 0.7091(2) 0.8052(2) 0.0254(10) Uani 1 1 d . . .
N4' N 0.8587(4) 0.7339(2) 0.7451(2) 0.0242(10) Uani 1 1 d . D .
N5' N 1.0489(3) 0.7417(2) 0.7008(2) 0.0225(9) Uani 1 1 d . . .
N6' N 1.0900(3) 0.7403(2) 0.7612(2) 0.0225(10) Uani 1 1 d . D .
N7' N 1.0963(3) 0.5776(2) 0.7370(2) 0.0210(10) Uani 1 1 d . . .
N8' N 1.1024(3) 0.5983(2) 0.7989(2) 0.0224(10) Uani 1 1 d . D .
C1' C 0.8371(4) 0.5817(3) 0.6473(3) 0.0273(13) Uani 1 1 d . E .
C2' C 0.8731(5) 0.6021(3) 0.5940(3) 0.0305(13) Uani 1 1 d . . .
H2' H 0.9346 0.6116 0.5938 0.041 Uiso 1 1 calc R E .
C3' C 0.8201(6) 0.6086(4) 0.5418(3) 0.0435(17) Uani 1 1 d . E .
H3' H 0.8449 0.6210 0.5065 0.058 Uiso 1 1 calc R . .
C4' C 0.7280(6) 0.5956(4) 0.5446(4) 0.052(2) Uani 1 1 d . . .
C5' C 0.6903(6) 0.5769(4) 0.5963(5) 0.056(2) Uani 1 1 d . E .
H5' H 0.6284 0.5689 0.5969 0.075 Uiso 1 1 calc R . .
C6' C 0.7445(5) 0.5701(3) 0.6473(4) 0.0367(15) Uani 1 1 d . . .
H6' H 0.7188 0.5576 0.6823 0.049 Uiso 1 1 calc R E .
C7' C 0.8711(4) 0.5115(3) 0.7821(3) 0.0234(11) Uani 1 1 d . . .
C8' C 0.8797(4) 0.4535(3) 0.7516(3) 0.0242(12) Uani 1 1 d . D .
H8' H 0.8793 0.4530 0.7102 0.032 Uiso 1 1 calc R . .
C9' C 0.8889(4) 0.3957(3) 0.7834(3) 0.0289(13) Uani 1 1 d . . .
H9' H 0.8942 0.3569 0.7629 0.038 Uiso 1 1 calc R E .
C10' C 0.8901(4) 0.3960(3) 0.8439(3) 0.0312(13) Uani 1 1 d . E .
C11' C 0.8802(4) 0.4525(3) 0.8762(3) 0.0289(13) Uani 1 1 d . . .
H11' H 0.8803 0.4521 0.9176 0.038 Uiso 1 1 calc R E .
C12' C 0.8702(4) 0.5096(3) 0.8451(3) 0.0274(12) Uani 1 1 d . E .
H12' H 0.8627 0.5478 0.8662 0.036 Uiso 1 1 calc R . .
Cl3' Cl 0.9420(9) 0.9092(5) 0.9905(5) 0.078(4) Uani 0.55 1 d PGU D 1
C16' C 0.9168(6) 0.8513(4) 0.9355(4) 0.040(3) Uani 0.55 1 d PGU D 1
C15' C 0.9349(12) 0.7866(4) 0.9472(5) 0.043(3) Uani 0.55 1 d PGU D 1
H15' H 0.9601 0.7744 0.9841 0.057 Uiso 0.55 1 calc PR D 1
C14' C 0.9145(14) 0.7405(5) 0.9029(6) 0.027(3) Uani 0.55 1 d PGU D 1
H14' H 0.9263 0.6973 0.9103 0.036 Uiso 0.55 1 calc PR D 1
C13' C 0.8766(11) 0.7588(6) 0.8475(5) 0.021(3) Uani 0.55 1 d PGU D 1
C18' C 0.8590(10) 0.8238(7) 0.8365(5) 0.027(3) Uani 0.55 1 d PGU D 1
H18' H 0.8337 0.8360 0.7996 0.036 Uiso 0.55 1 calc PR D 1
C17' C 0.8789(9) 0.8704(6) 0.8803(5) 0.038(3) Uani 0.55 1 d PGU D 1
H17' H 0.8672 0.9137 0.8729 0.051 Uiso 0.55 1 calc PR D 1
Cl3" Cl 0.9693(10) 0.8912(6) 1.0012(6) 0.087(5) Uani 0.45 1 d PGU D 2
C16" C 0.9353(7) 0.8373(5) 0.9444(5) 0.040(4) Uani 0.45 1 d PGU D 2
C15" C 0.9373(15) 0.7712(5) 0.9554(6) 0.037(4) Uani 0.45 1 d PGU D 2
H15" H 0.9566 0.7559 0.9926 0.049 Uiso 0.45 1 calc PR D 2
C14" C 0.9100(17) 0.7284(6) 0.9096(8) 0.028(4) Uani 0.45 1 d PGU D 2
H14" H 0.9111 0.6842 0.9165 0.038 Uiso 0.45 1 calc PR D 2
C13" C 0.8811(14) 0.7512(9) 0.8537(8) 0.030(5) Uani 0.45 1 d PGU D 2
C18" C 0.8795(15) 0.8175(9) 0.8435(7) 0.029(4) Uani 0.45 1 d PGU D 2
H18" H 0.8603 0.8328 0.8063 0.039 Uiso 0.45 1 calc PR D 2
C17" C 0.9066(12) 0.8610(7) 0.8888(6) 0.040(4) Uani 0.45 1 d PGU D 2
H17" H 0.9055 0.9051 0.8819 0.053 Uiso 0.45 1 calc PR D 2
C19' C 0.7736(4) 0.7311(2) 0.7153(3) 0.0235(11) Uani 1 1 d . . .
C20' C 0.6912(4) 0.7271(3) 0.7425(3) 0.0284(13) Uani 1 1 d . D .
H20' H 0.6907 0.7252 0.7838 0.038 Uiso 1 1 calc R . .
C21' C 0.6098(4) 0.7259(3) 0.7087(3) 0.0343(14) Uani 1 1 d . . .
H21' H 0.5554 0.7224 0.7275 0.046 Uiso 1 1 calc R D .
C22' C 0.6094(5) 0.7297(3) 0.6486(3) 0.0346(15) Uani 1 1 d . D .
C23' C 0.6897(4) 0.7342(3) 0.6194(3) 0.0316(14) Uani 1 1 d . . .
H23' H 0.6885 0.7364 0.5780 0.042 Uiso 1 1 calc R D .
C24' C 0.7708(4) 0.7353(3) 0.6521(3) 0.0269(12) Uani 1 1 d . D .
H24' H 0.8246 0.7388 0.6326 0.036 Uiso 1 1 calc R . .
C25' C 1.1089(4) 0.7349(2) 0.6558(2) 0.0200(11) Uani 1 1 d . D .
C26' C 1.0736(5) 0.7280(3) 0.5968(3) 0.0293(13) Uani 1 1 d . . .
H26' H 1.0112 0.7263 0.5894 0.039 Uiso 1 1 calc R D .
C27' C 1.1291(5) 0.7239(3) 0.5503(3) 0.0367(16) Uani 1 1 d . D .
H27' H 1.1045 0.7199 0.5116 0.049 Uiso 1 1 calc R . .
C28' C 1.2216(5) 0.7255(3) 0.5608(3) 0.0393(17) Uani 1 1 d . . .
C29' C 1.2585(5) 0.7325(3) 0.6177(3) 0.0339(15) Uani 1 1 d . D .
H29' H 1.3210 0.7341 0.6244 0.045 Uiso 1 1 calc R . .
C30' C 1.2031(4) 0.7371(3) 0.6647(3) 0.0258(12) Uani 1 1 d . . .
H30' H 1.2288 0.7417 0.7032 0.034 Uiso 1 1 calc R D .
C31' C 1.0984(4) 0.8011(3) 0.7880(3) 0.0224(11) Uani 1 1 d . . .
C32' C 1.1112(4) 0.8054(3) 0.8508(3) 0.0274(13) Uani 1 1 d . D .
H32' H 1.1131 0.7678 0.8730 0.036 Uiso 1 1 calc R . .
C33' C 1.1208(5) 0.8647(3) 0.8799(3) 0.0321(14) Uani 1 1 d . . .
H33' H 1.1278 0.8666 0.9212 0.043 Uiso 1 1 calc R D .
C34' C 1.1200(5) 0.9202(3) 0.8474(3) 0.0318(14) Uani 1 1 d . D .
C35' C 1.1099(4) 0.9184(3) 0.7854(3) 0.0307(13) Uani 1 1 d . . .
H35' H 1.1099 0.9564 0.7638 0.041 Uiso 1 1 calc R D .
C36' C 1.1001(4) 0.8592(3) 0.7564(3) 0.0240(11) Uani 1 1 d . D .
H36' H 1.0944 0.8581 0.7150 0.032 Uiso 1 1 calc R . .
C37' C 1.1778(4) 0.5792(3) 0.7092(3) 0.0242(12) Uani 1 1 d . D .
C38' C 1.1726(4) 0.5742(3) 0.6457(3) 0.0265(12) Uani 1 1 d . . .
H38' H 1.1163 0.5739 0.6254 0.035 Uiso 1 1 calc R D .
C39' C 1.2508(5) 0.5699(3) 0.6134(3) 0.0310(14) Uani 1 1 d . D .
H39' H 1.2469 0.5662 0.5721 0.041 Uiso 1 1 calc R . .
C40' C 1.3332(4) 0.5711(3) 0.6442(3) 0.0301(14) Uani 1 1 d . . .
C41' C 1.3407(4) 0.5771(3) 0.7048(3) 0.0306(13) Uani 1 1 d . D .
H41' H 1.3976 0.5793 0.7243 0.041 Uiso 1 1 calc R . .
C42' C 1.2629(4) 0.5799(3) 0.7374(3) 0.0266(13) Uani 1 1 d . . .
H42' H 1.2685 0.5823 0.7787 0.035 Uiso 1 1 calc R D .
C43' C 1.1004(4) 0.5492(3) 0.8400(2) 0.0212(11) Uani 1 1 d . . .
C44' C 1.1228(4) 0.4841(3) 0.8278(3) 0.0257(12) Uani 1 1 d . D .
H44' H 1.1362 0.4722 0.7893 0.034 Uiso 1 1 calc R . .
C45' C 1.1251(5) 0.4389(3) 0.8714(3) 0.0302(13) Uani 1 1 d . . .
H45' H 1.1401 0.3966 0.8625 0.040 Uiso 1 1 calc R D .
C46' C 1.1049(5) 0.4558(3) 0.9286(3) 0.0343(15) Uani 1 1 d . D .
C47' C 1.0836(5) 0.5168(3) 0.9432(3) 0.0348(15) Uani 1 1 d . . .
H47' H 1.0707 0.5272 0.9821 0.046 Uiso 1 1 calc R D .
C48' C 1.0809(4) 0.5641(3) 0.8996(3) 0.0267(12) Uani 1 1 d . D .
H48' H 1.0660 0.6061 0.9097 0.036 Uiso 1 1 calc R . .
C49' C 0.6902(5) 0.6111(4) 0.9093(3) 0.0402(16) Uani 1 1 d . . .
H49a' H 0.6480 0.6421 0.9241 0.053 Uiso 1 1 calc R . .
H49b' H 0.7509 0.6258 0.9211 0.053 Uiso 1 1 calc R . .
C50' C 0.6733(6) 0.5458(4) 0.9375(4) 0.0495(19) Uani 1 1 d . . .
H50a' H 0.6102 0.5348 0.9324 0.074 Uiso 1 1 calc R . .
H50b' H 0.6904 0.5480 0.9793 0.074 Uiso 1 1 calc R . .
H50c' H 0.7085 0.5136 0.9188 0.074 Uiso 1 1 calc R . .
C51' C 0.5907(5) 0.5920(3) 0.8214(3) 0.0367(15) Uani 1 1 d . . .
H51a' H 0.5754 0.5489 0.8342 0.049 Uiso 1 1 calc R . .
H51b' H 0.5906 0.5914 0.7783 0.049 Uiso 1 1 calc R . .
C52' C 0.5192(5) 0.6383(3) 0.8408(3) 0.0350(14) Uani 1 1 d . . .
H52a' H 0.5097 0.6323 0.8823 0.053 Uiso 1 1 calc R . .
H52b' H 0.4636 0.6301 0.8180 0.053 Uiso 1 1 calc R . .
H52c' H 0.5389 0.6817 0.8344 0.053 Uiso 1 1 calc R . .
C53' C 0.9566(5) 0.9259(3) 0.6402(4) 0.0423(17) Uani 1 1 d . . .
H53a' H 0.9937 0.9464 0.6719 0.056 Uiso 1 1 calc R . .
H53b' H 0.9189 0.9585 0.6211 0.056 Uiso 1 1 calc R . .
C54' C 1.0153(6) 0.8959(4) 0.5961(3) 0.0444(17) Uani 1 1 d . . .
H54a' H 1.0511 0.8629 0.6151 0.067 Uiso 1 1 calc R . .
H54b' H 1.0545 0.9282 0.5808 0.067 Uiso 1 1 calc R . .
H54c' H 0.9782 0.8774 0.5641 0.067 Uiso 1 1 calc R . .
C55' C 0.8129(5) 0.9006(4) 0.6773(4) 0.0433(17) Uani 1 1 d . . .
H55a' H 0.8205 0.9420 0.6973 0.058 Uiso 1 1 calc R . .
H55b' H 0.7834 0.8715 0.7039 0.058 Uiso 1 1 calc R . .
C56' C 0.7524(6) 0.9086(4) 0.6199(4) 0.054(2) Uani 1 1 d . . .
H56a' H 0.7846 0.9328 0.5915 0.081 Uiso 1 1 calc R . .
H56b' H 0.6983 0.9311 0.6291 0.081 Uiso 1 1 calc R . .
H56c' H 0.7366 0.8670 0.6035 0.081 Uiso 1 1 calc R . .
C57' C 1.2788(5) 0.6553(3) 0.9120(3) 0.0316(14) Uani 1 1 d . . .
H57a' H 1.3411 0.6452 0.9235 0.042 Uiso 1 1 calc R . .
H57b' H 1.2471 0.6151 0.9028 0.042 Uiso 1 1 calc R . .
C58' C 1.2359(6) 0.6876(4) 0.9640(3) 0.0468(19) Uani 1 1 d . . .
H58a' H 1.2727 0.7236 0.9777 0.070 Uiso 1 1 calc R . .
H58b' H 1.2310 0.6573 0.9957 0.070 Uiso 1 1 calc R . .
H58c' H 1.1767 0.7025 0.9515 0.070 Uiso 1 1 calc R . .
C59' C 1.3397(5) 0.7474(3) 0.8637(3) 0.0334(14) Uani 1 1 d . . .
H59a' H 1.3966 0.7332 0.8823 0.044 Uiso 1 1 calc R . .
H59b' H 1.3160 0.7813 0.8883 0.044 Uiso 1 1 calc R . .
C60' C 1.3546(5) 0.7724(3) 0.8028(3) 0.0383(15) Uani 1 1 d . . .
H60a' H 1.3668 0.7371 0.7767 0.057 Uiso 1 1 calc R . .
H60b' H 1.4052 0.8018 0.8047 0.057 Uiso 1 1 calc R . .
H60c' H 1.3014 0.7945 0.7880 0.057 Uiso 1 1 calc R . .
C61' C 0.9342(10) 0.4309(14) 0.5980(7) 0.062(6) Uani 0.50 1 d PDU E 1
H61a' H 0.8846 0.4561 0.6121 0.082 Uiso 0.50 1 calc PR E 1
H61b' H 0.9203 0.3859 0.6049 0.082 Uiso 0.50 1 calc PR E 1
C62' C 0.9385(16) 0.4408(10) 0.5317(7) 0.073(6) Uani 0.50 1 d PDU E 1
H62a' H 0.8820 0.4280 0.5121 0.110 Uiso 0.50 1 calc PR E 1
H62b' H 0.9864 0.4154 0.5168 0.110 Uiso 0.50 1 calc PR E 1
H62c' H 0.9499 0.4855 0.5240 0.110 Uiso 0.50 1 calc PR E 1
C64' C 1.1432(19) 0.406(3) 0.6781(8) 0.050(7) Uani 0.50 1 d PDU E 1
H64a' H 1.1968 0.3805 0.6742 0.074 Uiso 0.50 1 calc PR E 1
H64b' H 1.1051 0.3852 0.7058 0.074 Uiso 0.50 1 calc PR E 1
H64c' H 1.1596 0.4480 0.6922 0.074 Uiso 0.50 1 calc PR E 1
C61" C 0.9574(15) 0.4444(12) 0.5803(7) 0.078(6) Uani 0.50 1 d PDU E 2
H61a" H 0.9931 0.4395 0.5456 0.104 Uiso 0.50 1 calc PR E 2
H61b" H 0.9232 0.4839 0.5760 0.104 Uiso 0.50 1 calc PR E 2
C62" C 0.8927(14) 0.3877(11) 0.5839(10) 0.092(7) Uani 0.50 1 d PDU E 2
H62a" H 0.8538 0.3857 0.5484 0.139 Uiso 0.50 1 calc PR E 2
H62b" H 0.8568 0.3929 0.6179 0.139 Uiso 0.50 1 calc PR E 2
H62c" H 0.9266 0.3486 0.5875 0.139 Uiso 0.50 1 calc PR E 2
C64" C 1.1635(16) 0.404(2) 0.6688(9) 0.039(5) Uani 0.50 1 d PDU E 2
H64a" H 1.2123 0.3780 0.6562 0.059 Uiso 0.50 1 calc PR E 2
H64b" H 1.1368 0.3844 0.7023 0.059 Uiso 0.50 1 calc PR E 2
H64c" H 1.1862 0.4462 0.6802 0.059 Uiso 0.50 1 calc PR E 2
C63' C 1.0931(5) 0.4101(4) 0.6185(4) 0.0529(19) Uani 1 1 d DU E .
H63a' H 1.1292 0.4316 0.5897 0.070 Uiso 0.50 1 calc PR F 1
H63b' H 1.0745 0.3680 0.6032 0.070 Uiso 0.50 1 calc PR F 1
H63a" H 1.1209 0.4294 0.5847 0.070 Uiso 0.50 1 calc PR F 2
H63b" H 1.0720 0.3674 0.6066 0.070 Uiso 0.50 1 calc PR F 2
Li1' Li 0.7775(7) 0.6319(5) 0.7961(5) 0.029(2) Uani 1 1 d . D .
Li2' Li 0.9423(7) 0.7995(5) 0.7065(5) 0.028(2) Uani 1 1 d . D .
Li3' Li 1.1815(8) 0.6778(5) 0.7989(5) 0.029(2) Uani 1 1 d . D .
Li4' Li 1.0071(7) 0.5143(5) 0.6949(5) 0.028(2) Uani 1 1 d . D .


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 N8 2.387(5) . ?
Ce1 N3 2.393(5) . ?
Ce1 N6 2.399(5) . ?
Ce1 N5 2.405(5) . ?
Ce1 N1 2.407(5) . ?
Ce1 N7 2.418(5) . ?
Ce1 N2 2.422(5) . ?
Ce1 N4 2.423(5) . ?
Ce1 Li1 3.169(10) . ?
Ce1 Li2 3.176(12) . ?
Ce1 Li3 3.225(11) . ?
Ce1 Li4 3.228(11) . ?
Cl1 C4 1.749(6) . ?
Cl2 C10 1.753(7) . ?
Cl3 C16 1.744(6) . ?
Cl4 C22 1.736(6) . ?
Cl5 C28 1.748(6) . ?
Cl6 C34 1.743(7) . ?
Cl7 C40 1.747(6) . ?
Cl8 C46 1.754(7) . ?
O1 C51 1.442(7) . ?
O1 C49 1.444(7) . ?
O1 Li1 1.874(11) . ?
O2 C55 1.434(8) . ?
O2 C53 1.461(9) . ?
O2 Li2 1.932(13) . ?
O3 C59* 1.455(8) . ?
O3 C59 1.458(9) . ?
O3 C57* 1.454(8) . ?
O3 C57 1.466(10) . ?
O3 Li3 1.943(12) . ?
O4 C63 1.436(9) . ?
O4 C61* 1.454(9) . ?
O4 C61 1.467(9) . ?
O4 C63* 1.474(9) . ?
O4 Li4 1.910(12) . ?
N1 C1 1.383(8) . ?
N1 N2 1.464(6) . ?
N1 Li4 2.032(12) . ?
N2 C7 1.392(7) . ?
N2 Li1 2.038(11) . ?
N2 Li4 2.712(12) . ?
N3 C13 1.396(7) . ?
N3 N4 1.452(6) . ?
N3 Li1 2.024(12) . ?
N4 C19 1.397(7) . ?
N4 Li2 2.049(13) . ?
N5 C25 1.398(7) . ?
N5 N6 1.453(7) . ?
N5 Li2 2.020(12) . ?
N6 C31 1.406(8) . ?
N6 Li3 2.039(13) . ?
N7 C37 1.389(7) . ?
N7 N8 1.436(7) . ?
N7 Li4 2.080(12) . ?
N8 C43 1.393(7) . ?
N8 Li3 2.062(13) . ?
C1 C6 1.404(8) . ?
C1 C2 1.419(8) . ?
C2 C3 1.373(9) . ?
C3 C4 1.379(9) . ?
C4 C5 1.394(9) . ?
C5 C6 1.388(9) . ?
C7 C8 1.383(8) . ?
C7 C12 1.419(8) . ?
C7 Li4 2.751(12) . ?
C8 C9 1.392(8) . ?
C8 Li4 2.605(13) . ?
C9 C10 1.382(9) . ?
C10 C11 1.378(9) . ?
C11 C12 1.391(8) . ?
C13 C18 1.389(8) . ?
C13 C14 1.392(8) . ?
C14 C15 1.392(9) . ?
C15 C16 1.376(9) . ?
C16 C17 1.371(9) . ?
C17 C18 1.405(8) . ?
C19 C24 1.406(8) . ?
C19 C20 1.414(7) . ?
C20 C21 1.381(8) . ?
C20 Li1 2.765(13) . ?
C21 C22 1.383(9) . ?
C22 C23 1.385(8) . ?
C23 C24 1.370(8) . ?
C25 C30 1.393(8) . ?
C25 C26 1.398(8) . ?
C26 C27 1.382(9) . ?
C27 C28 1.389(10) . ?
C28 C29 1.384(10) . ?
C29 C30 1.393(9) . ?
C31 C32 1.408(9) . ?
C31 C36 1.411(9) . ?
C32 C33 1.367(9) . ?
C33 C34 1.408(9) . ?
C34 C35 1.344(10) . ?
C35 C36 1.407(10) . ?
C36 Li2 2.765(13) . ?
C37 C42 1.404(8) . ?
C37 C38 1.418(8) . ?
C38 C39 1.364(9) . ?
C39 C40 1.381(9) . ?
C40 C41 1.378(9) . ?
C41 C42 1.393(8) . ?
C42 Li3 2.712(13) . ?
C43 C48 1.400(8) . ?
C43 C44 1.412(8) . ?
C44 C45 1.379(8) . ?
C45 C46 1.380(9) . ?
C46 C47 1.370(9) . ?
C47 C48 1.394(8) . ?
C49 C50 1.545(9) . ?
C51 C52 1.493(10) . ?
C53 C54 1.514(12) . ?
C55 C56 1.492(10) . ?
C58 C57* 1.510(9) . ?
C58 C57 1.497(10) . ?
C57 Li3 2.817(19) . ?
C59 C60 1.512(10) . ?
C59 Li3 2.736(18) . ?
C61 C62 1.481(9) . ?
C63 C64 1.517(9) . ?
C59* C60* 1.503(10) . ?
C61* C62 1.507(9) . ?
C63* C64 1.495(10) . ?
Ce1' N1' 2.391(5) . ?
Ce1' N8' 2.404(5) . ?
Ce1' N5' 2.408(5) . ?
Ce1' N4' 2.410(5) . ?
Ce1' N6' 2.418(5) . ?
Ce1' N7' 2.427(5) . ?
Ce1' N3' 2.428(5) . ?
Ce1' N2' 2.450(5) . ?
Ce1' Li3' 3.177(11) . ?
Ce1' Li1' 3.203(10) . ?
Ce1' Li2' 3.212(9) . ?
Ce1' Li4' 3.226(10) . ?
Cl1' C4' 1.764(7) . ?
Cl2' C10' 1.755(6) . ?
Cl4' C22' 1.757(7) . ?
Cl5' C28' 1.750(7) . ?
Cl6' C34' 1.752(7) . ?
Cl7' C40' 1.754(6) . ?
Cl8' C46' 1.762(6) . ?
O1' C49' 1.440(9) . ?
O1' C51' 1.446(8) . ?
O1' Li1' 1.918(11) . ?
O2' C55' 1.431(8) . ?
O2' C53' 1.464(8) . ?
O2' Li2' 1.936(10) . ?
O3' C59' 1.426(8) . ?
O3' C57' 1.451(7) . ?
O3' Li3' 1.934(12) . ?
O4' C63' 1.438(7) . ?
O4' C61" 1.450(9) . ?
O4' C61' 1.467(9) . ?
O4' Li4' 1.949(12) . ?
N1' C1' 1.397(8) . ?
N1' N2' 1.446(7) . ?
N1' Li4' 2.017(12) . ?
N2' C7' 1.408(7) . ?
N2' Li1' 2.029(11) . ?
N3' C13' 1.409(11) . ?
N3' C13" 1.412(13) . ?
N3' N4' 1.450(6) . ?
N3' Li1' 2.015(12) . ?
N4' C19' 1.396(8) . ?
N4' Li2' 2.059(11) . ?
N4' Li1' 2.718(11) . ?
N5' C25' 1.386(7) . ?
N5' N6' 1.461(6) . ?
N5' Li2' 1.999(11) . ?
N6' C31' 1.398(8) . ?
N6' Li3' 2.040(11) . ?
N7' C37' 1.389(8) . ?
N7' N8' 1.452(6) . ?
N7' Li4' 2.047(11) . ?
N8' C43' 1.383(7) . ?
N8' Li3' 2.015(12) . ?
C1' C6' 1.389(10) . ?
C1' C2' 1.404(9) . ?
C2' C3' 1.388(9) . ?
C3' C4' 1.392(12) . ?
C4' C5' 1.374(14) . ?
C5' C6' 1.373(11) . ?
C7' C8' 1.391(8) . ?
C7' C12' 1.419(8) . ?
C8' C9' 1.407(8) . ?
C8' Li4' 2.647(12) . ?
C9' C10' 1.360(9) . ?
C10' C11' 1.388(9) . ?
C11' C12' 1.386(9) . ?
Cl3' C16' 1.7428 . ?
C16' C15' 1.3959 . ?
C16' C17' 1.3959 . ?
C15' C14' 1.3963 . ?
C14' C13' 1.3966 . ?
C13' C18' 1.3965 . ?
C18' C17' 1.3962 . ?
Cl3" C16" 1.7428 . ?
C16" C17" 1.3958 . ?
C16" C15" 1.3959 . ?
C15" C14" 1.3963 . ?
C14" C13" 1.3965 . ?
C13" C18" 1.3966 . ?
C18" C17" 1.3963 . ?
C19' C20' 1.393(8) . ?
C19' C24' 1.425(8) . ?
C19' Li1' 2.756(12) . ?
C20' C21' 1.391(9) . ?
C20' Li1' 2.629(13) . ?
C21' C22' 1.356(10) . ?
C22' C23' 1.390(10) . ?
C23' C24' 1.375(9) . ?
C25' C30' 1.399(8) . ?
C25' C26' 1.407(8) . ?
C26' C27' 1.367(9) . ?
C27' C28' 1.377(11) . ?
C28' C29' 1.371(10) . ?
C29' C30' 1.375(9) . ?
C31' C36' 1.405(8) . ?
C31' C32' 1.418(8) . ?
C32' C33' 1.393(9) . ?
C33' C34' 1.369(9) . ?
C34' C35' 1.395(9) . ?
C35' C36' 1.389(8) . ?
C37' C42' 1.380(9) . ?
C37' C38' 1.429(8) . ?
C38' C39' 1.400(9) . ?
C39' C40' 1.371(10) . ?
C40' C41' 1.366(9) . ?
C41' C42' 1.399(9) . ?
C42' Li3' 2.768(13) . ?
C43' C48' 1.417(8) . ?
C43' C44' 1.422(8) . ?
C44' C45' 1.362(8) . ?
C45' C46' 1.381(10) . ?
C46' C47' 1.350(10) . ?
C47' C48' 1.394(8) . ?
C49' C50' 1.527(10) . ?
C51' C52' 1.513(9) . ?
C53' C54' 1.487(10) . ?
C55' C56' 1.543(11) . ?
C57' C58' 1.513(10) . ?
C59' C60' 1.495(10) . ?
C61' C62' 1.512(10) . ?
C64' C63' 1.501(10) . ?
C61" C62" 1.516(10) . ?
C64" C63' 1.504(9) . ?

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
N8 Ce1 N3 118.82(16) . . ?
N8 Ce1 N6 78.72(17) . . ?
N3 Ce1 N6 95.42(17) . . ?
N8 Ce1 N5 104.03(16) . . ?
N3 Ce1 N5 103.77(16) . . ?
N6 Ce1 N5 35.20(16) . . ?
N8 Ce1 N1 103.94(17) . . ?
N3 Ce1 N1 104.53(16) . . ?
N6 Ce1 N1 154.91(17) . . ?
N5 Ce1 N1 122.94(16) . . ?
N8 Ce1 N7 34.77(16) . . ?
N3 Ce1 N7 150.23(17) . . ?
N6 Ce1 N7 91.29(18) . . ?
N5 Ce1 N7 98.38(17) . . ?
N1 Ce1 N7 78.96(17) . . ?
N8 Ce1 N2 95.20(17) . . ?
N3 Ce1 N2 79.48(16) . . ?
N6 Ce1 N2 169.10(16) . . ?
N5 Ce1 N2 155.36(16) . . ?
N1 Ce1 N2 35.29(15) . . ?
N7 Ce1 N2 88.63(17) . . ?
N8 Ce1 N4 151.11(16) . . ?
N3 Ce1 N4 35.10(15) . . ?
N6 Ce1 N4 90.24(17) . . ?
N5 Ce1 N4 79.67(16) . . ?
N1 Ce1 N4 97.34(16) . . ?
N7 Ce1 N4 174.07(16) . . ?
N2 Ce1 N4 90.95(16) . . ?
N8 Ce1 Li1 114.9(2) . . ?
N3 Ce1 Li1 39.7(2) . . ?
N6 Ce1 Li1 134.9(2) . . ?
N5 Ce1 Li1 136.1(2) . . ?
N1 Ce1 Li1 67.2(2) . . ?
N7 Ce1 Li1 125.1(2) . . ?
N2 Ce1 Li1 40.0(2) . . ?
N4 Ce1 Li1 56.4(2) . . ?
N8 Ce1 Li2 136.4(2) . . ?
N3 Ce1 Li2 68.1(2) . . ?
N6 Ce1 Li2 57.7(2) . . ?
N5 Ce1 Li2 39.5(2) . . ?
N1 Ce1 Li2 116.1(2) . . ?
N7 Ce1 Li2 137.6(2) . . ?
N2 Ce1 Li2 127.4(2) . . ?
N4 Ce1 Li2 40.2(2) . . ?
Li1 Ce1 Li2 96.6(3) . . ?
N8 Ce1 Li3 39.7(3) . . ?
N3 Ce1 Li3 114.1(2) . . ?
N6 Ce1 Li3 39.2(3) . . ?
N5 Ce1 Li3 66.9(3) . . ?
N1 Ce1 Li3 136.5(2) . . ?
N7 Ce1 Li3 57.6(2) . . ?
N2 Ce1 Li3 134.7(3) . . ?
N4 Ce1 Li3 125.8(2) . . ?
Li1 Ce1 Li3 139.2(3) . . ?
Li2 Ce1 Li3 96.9(3) . . ?
N8 Ce1 Li4 67.5(2) . . ?
N3 Ce1 Li4 134.5(2) . . ?
N6 Ce1 Li4 128.5(2) . . ?
N5 Ce1 Li4 118.7(2) . . ?
N1 Ce1 Li4 39.0(2) . . ?
N7 Ce1 Li4 40.1(2) . . ?
N2 Ce1 Li4 55.2(2) . . ?
N4 Ce1 Li4 136.3(2) . . ?
Li1 Ce1 Li4 95.2(3) . . ?
Li2 Ce1 Li4 141.6(3) . . ?
Li3 Ce1 Li4 97.7(3) . . ?
C51 O1 C49 114.7(5) . . ?
C51 O1 Li1 122.0(5) . . ?
C49 O1 Li1 118.4(5) . . ?
C55 O2 C53 111.9(5) . . ?
C55 O2 Li2 129.5(5) . . ?
C53 O2 Li2 118.5(5) . . ?
C59* O3 C59 44.4(9) . . ?
C59* O3 C57* 95.5(8) . . ?
C59 O3 C57* 130.6(10) . . ?
C59* O3 C57 111.6(12) . . ?
C59 O3 C57 140.1(10) . . ?
C57* O3 C57 17.0(13) . . ?
C59* O3 Li3 133.4(7) . . ?
C59 O3 Li3 106.2(9) . . ?
C57* O3 Li3 123.1(7) . . ?
C57 O3 Li3 110.7(9) . . ?
C63 O4 C61* 64.1(9) . . ?
C63 O4 C61 103.5(11) . . ?
C61* O4 C61 62.2(10) . . ?
C63 O4 C63* 49.8(10) . . ?
C61* O4 C63* 113.3(9) . . ?
C61 O4 C63* 122.2(10) . . ?
C63 O4 Li4 144.8(8) . . ?
C61* O4 Li4 127.0(9) . . ?
C61 O4 Li4 111.0(10) . . ?
C63* O4 Li4 112.8(8) . . ?
C1 N1 N2 113.4(4) . . ?
C1 N1 Li4 135.7(5) . . ?
N2 N1 Li4 100.5(5) . . ?
C1 N1 Ce1 123.0(4) . . ?
N2 N1 Ce1 72.9(3) . . ?
Li4 N1 Ce1 92.9(4) . . ?
C7 N2 N1 113.6(4) . . ?
C7 N2 Li1 113.5(5) . . ?
N1 N2 Li1 127.6(5) . . ?
C7 N2 Ce1 135.1(4) . . ?
N1 N2 Ce1 71.8(3) . . ?
Li1 N2 Ce1 90.2(3) . . ?
C7 N2 Li4 76.8(4) . . ?
N1 N2 Li4 47.4(3) . . ?
Li1 N2 Li4 167.8(5) . . ?
Ce1 N2 Li4 77.7(3) . . ?
C13 N3 N4 115.2(5) . . ?
C13 N3 Li1 130.8(5) . . ?
N4 N3 Li1 102.0(4) . . ?
C13 N3 Ce1 128.4(4) . . ?
N4 N3 Ce1 73.6(3) . . ?
Li1 N3 Ce1 91.3(3) . . ?
C19 N4 N3 114.3(4) . . ?
C19 N4 Li2 110.4(5) . . ?
N3 N4 Li2 130.0(5) . . ?
C19 N4 Ce1 137.7(4) . . ?
N3 N4 Ce1 71.3(3) . . ?
Li2 N4 Ce1 90.1(4) . . ?
C25 N5 N6 113.4(4) . . ?
C25 N5 Li2 133.1(5) . . ?
N6 N5 Li2 104.9(5) . . ?
C25 N5 Ce1 124.9(4) . . ?
N6 N5 Ce1 72.2(3) . . ?
Li2 N5 Ce1 91.3(4) . . ?
C31 N6 N5 114.6(5) . . ?
C31 N6 Li3 109.7(5) . . ?
N5 N6 Li3 130.3(5) . . ?
C31 N6 Ce1 133.2(4) . . ?
N5 N6 Ce1 72.6(3) . . ?
Li3 N6 Ce1 92.9(4) . . ?
C37 N7 N8 113.7(5) . . ?
C37 N7 Li4 112.1(5) . . ?
N8 N7 Li4 130.0(5) . . ?
C37 N7 Ce1 133.0(4) . . ?
N8 N7 Ce1 71.5(3) . . ?
Li4 N7 Ce1 91.4(4) . . ?
C43 N8 N7 116.3(5) . . ?
C43 N8 Li3 129.5(5) . . ?
N7 N8 Li3 105.4(5) . . ?
C43 N8 Ce1 124.6(4) . . ?
N7 N8 Ce1 73.8(3) . . ?
Li3 N8 Ce1 92.6(4) . . ?
N1 C1 C6 124.1(5) . . ?
N1 C1 C2 119.6(5) . . ?
C6 C1 C2 116.3(5) . . ?
C3 C2 C1 121.8(6) . . ?
C2 C3 C4 119.9(6) . . ?
C3 C4 C5 120.7(6) . . ?
C3 C4 Cl1 121.0(5) . . ?
C5 C4 Cl1 118.3(5) . . ?
C6 C5 C4 118.8(6) . . ?
C5 C6 C1 122.3(6) . . ?
C8 C7 N2 124.1(5) . . ?
C8 C7 C12 118.0(5) . . ?
N2 C7 C12 117.8(5) . . ?
C8 C7 Li4 69.2(4) . . ?
N2 C7 Li4 73.7(4) . . ?
C12 C7 Li4 136.8(5) . . ?
C7 C8 C9 121.4(6) . . ?
C7 C8 Li4 81.0(4) . . ?
C9 C8 Li4 127.8(5) . . ?
C10 C9 C8 118.8(6) . . ?
C11 C10 C9 122.2(6) . . ?
C11 C10 Cl2 117.9(5) . . ?
C9 C10 Cl2 119.8(5) . . ?
C10 C11 C12 118.2(6) . . ?
C11 C12 C7 121.2(6) . . ?
C18 C13 C14 118.0(5) . . ?
C18 C13 N3 123.6(5) . . ?
C14 C13 N3 118.4(5) . . ?
C13 C14 C15 121.4(6) . . ?
C16 C15 C14 119.5(6) . . ?
C17 C16 C15 120.6(6) . . ?
C17 C16 Cl3 118.2(5) . . ?
C15 C16 Cl3 121.2(5) . . ?
C16 C17 C18 119.8(6) . . ?
C13 C18 C17 120.6(6) . . ?
N4 C19 C24 119.9(5) . . ?
N4 C19 C20 123.6(5) . . ?
C24 C19 C20 116.5(5) . . ?
C21 C20 C19 120.8(5) . . ?
C21 C20 Li1 128.5(5) . . ?
C19 C20 Li1 78.5(4) . . ?
C20 C21 C22 120.8(5) . . ?
C21 C22 C23 119.5(5) . . ?
C21 C22 Cl4 120.6(5) . . ?
C23 C22 Cl4 119.9(5) . . ?
C24 C23 C22 119.9(6) . . ?
C23 C24 C19 122.4(5) . . ?
C30 C25 N5 123.5(5) . . ?
C30 C25 C26 118.1(5) . . ?
N5 C25 C26 118.2(5) . . ?
C27 C26 C25 121.6(6) . . ?
C26 C27 C28 119.0(6) . . ?
C29 C28 C27 121.1(6) . . ?
C29 C28 Cl5 118.5(5) . . ?
C27 C28 Cl5 120.4(5) . . ?
C28 C29 C30 119.1(6) . . ?
C29 C30 C25 121.1(6) . . ?
N6 C31 C32 117.9(5) . . ?
N6 C31 C36 124.1(6) . . ?
C32 C31 C36 117.9(6) . . ?
C33 C32 C31 121.6(6) . . ?
C32 C33 C34 119.4(6) . . ?
C35 C34 C33 120.5(6) . . ?
C35 C34 Cl6 121.8(6) . . ?
C33 C34 Cl6 117.7(5) . . ?
C34 C35 C36 121.1(6) . . ?
C35 C36 C31 119.5(6) . . ?
C35 C36 Li2 132.4(5) . . ?
C31 C36 Li2 80.8(4) . . ?
N7 C37 C42 125.0(5) . . ?
N7 C37 C38 118.7(5) . . ?
C42 C37 C38 116.2(5) . . ?
C39 C38 C37 121.7(6) . . ?
C38 C39 C40 120.6(6) . . ?
C41 C40 C39 120.0(6) . . ?
C41 C40 Cl7 120.3(5) . . ?
C39 C40 Cl7 119.7(5) . . ?
C40 C41 C42 119.6(6) . . ?
C41 C42 C37 121.8(5) . . ?
C41 C42 Li3 128.6(5) . . ?
C37 C42 Li3 81.8(4) . . ?
N8 C43 C48 118.5(5) . . ?
N8 C43 C44 123.8(5) . . ?
C48 C43 C44 117.7(6) . . ?
C45 C44 C43 121.1(5) . . ?
C44 C45 C46 119.4(6) . . ?
C47 C46 C45 121.3(6) . . ?
C47 C46 Cl8 118.7(5) . . ?
C45 C46 Cl8 120.0(5) . . ?
C46 C47 C48 119.6(6) . . ?
C47 C48 C43 120.8(6) . . ?
O1 C49 C50 111.8(5) . . ?
O1 C51 C52 113.8(6) . . ?
O2 C53 C54 113.3(6) . . ?
O2 C55 C56 109.5(6) . . ?
C57* C58 C57 16.5(13) . . ?
O3 C57 C58 114.8(10) . . ?
O3 C57 Li3 40.2(6) . . ?
C58 C57 Li3 141.6(12) . . ?
O3 C59 C60 112(2) . . ?
O3 C59 Li3 43.0(6) . . ?
C60 C59 Li3 107(2) . . ?
O4 C61 C62 106.5(9) . . ?
O4 C63 C64 111.0(9) . . ?
O3 C57* C58 114.7(8) . . ?
O3 C59* C60* 106.2(13) . . ?
O4 C61* C62 105.8(9) . . ?
O4 C63* C64 110.1(9) . . ?
C63* C64 C63 48.0(10) . . ?
C61 C62 C61* 60.6(10) . . ?
O1 Li1 N3 131.8(6) . . ?
O1 Li1 N2 121.6(6) . . ?
N3 Li1 N2 98.5(5) . . ?
O1 Li1 C20 96.7(4) . . ?
N3 Li1 C20 70.0(4) . . ?
N2 Li1 C20 131.8(5) . . ?
O1 Li1 Ce1 160.3(6) . . ?
N3 Li1 Ce1 49.0(2) . . ?
N2 Li1 Ce1 49.8(2) . . ?
C20 Li1 Ce1 100.8(3) . . ?
O2 Li2 N5 120.0(6) . . ?
O2 Li2 N4 130.4(6) . . ?
N5 Li2 N4 98.9(6) . . ?
O2 Li2 C36 100.0(5) . . ?
N5 Li2 C36 70.8(4) . . ?
N4 Li2 C36 122.3(5) . . ?
O2 Li2 Ce1 152.2(6) . . ?
N5 Li2 Ce1 49.2(3) . . ?
N4 Li2 Ce1 49.7(3) . . ?
C36 Li2 Ce1 98.8(4) . . ?
O3 Li3 N6 130.9(7) . . ?
O3 Li3 N8 123.1(7) . . ?
N6 Li3 N8 95.5(5) . . ?
O3 Li3 C42 96.7(5) . . ?
N6 Li3 C42 126.4(5) . . ?
N8 Li3 C42 70.6(4) . . ?
O3 Li3 C59 30.8(4) . . ?
N6 Li3 C59 116.8(7) . . ?
N8 Li3 C59 147.6(7) . . ?
C42 Li3 C59 90.6(5) . . ?
O3 Li3 C57 29.1(4) . . ?
N6 Li3 C57 140.2(7) . . ?
N8 Li3 C57 94.6(6) . . ?
C42 Li3 C57 93.2(6) . . ?
C59 Li3 C57 59.3(5) . . ?
O3 Li3 Ce1 156.5(5) . . ?
N6 Li3 Ce1 48.0(3) . . ?
N8 Li3 Ce1 47.7(3) . . ?
C42 Li3 Ce1 98.6(4) . . ?
C59 Li3 Ce1 164.7(6) . . ?
C57 Li3 Ce1 131.6(5) . . ?
O4 Li4 N1 135.4(6) . . ?
O4 Li4 N7 122.6(6) . . ?
N1 Li4 N7 96.5(5) . . ?
O4 Li4 C8 95.6(5) . . ?
N1 Li4 C8 72.8(4) . . ?
N7 Li4 C8 127.3(5) . . ?
O4 Li4 N2 147.7(6) . . ?
N1 Li4 N2 32.0(2) . . ?
N7 Li4 N2 88.7(4) . . ?
C8 Li4 N2 54.9(3) . . ?
O4 Li4 C7 124.9(6) . . ?
N1 Li4 C7 57.6(3) . . ?
N7 Li4 C7 100.8(4) . . ?
C8 Li4 C7 29.8(2) . . ?
N2 Li4 C7 29.52(19) . . ?
O4 Li4 Ce1 162.6(6) . . ?
N1 Li4 Ce1 48.1(3) . . ?
N7 Li4 Ce1 48.5(3) . . ?
C8 Li4 Ce1 101.1(3) . . ?
N2 Li4 Ce1 47.1(2) . . ?
C7 Li4 Ce1 72.3(3) . . ?
N1' Ce1' N8' 102.73(16) . . ?
N1' Ce1' N5' 119.60(16) . . ?
N8' Ce1' N5' 103.74(17) . . ?
N1' Ce1' N4' 96.78(17) . . ?
N8' Ce1' N4' 155.86(17) . . ?
N5' Ce1' N4' 78.16(17) . . ?
N1' Ce1' N6' 151.35(17) . . ?
N8' Ce1' N6' 79.30(16) . . ?
N5' Ce1' N6' 35.24(15) . . ?
N4' Ce1' N6' 90.37(17) . . ?
N1' Ce1' N7' 77.86(16) . . ?
N8' Ce1' N7' 34.98(15) . . ?
N5' Ce1' N7' 95.37(16) . . ?
N4' Ce1' N7' 168.36(16) . . ?
N6' Ce1' N7' 89.71(16) . . ?
N1' Ce1' N3' 104.39(18) . . ?
N8' Ce1' N3' 124.42(16) . . ?
N5' Ce1' N3' 103.39(16) . . ?
N4' Ce1' N3' 34.88(15) . . ?
N6' Ce1' N3' 97.31(17) . . ?
N7' Ce1' N3' 156.36(16) . . ?
N1' Ce1' N2' 34.74(16) . . ?
N8' Ce1' N2' 99.73(17) . . ?
N5' Ce1' N2' 149.60(16) . . ?
N4' Ce1' N2' 88.23(17) . . ?
N6' Ce1' N2' 173.91(16) . . ?
N7' Ce1' N2' 92.85(16) . . ?
N3' Ce1' N2' 78.21(17) . . ?
N1' Ce1' Li3' 134.8(2) . . ?
N8' Ce1' Li3' 39.4(2) . . ?
N5' Ce1' Li3' 67.9(2) . . ?
N4' Ce1' Li3' 127.2(2) . . ?
N6' Ce1' Li3' 40.0(2) . . ?
N7' Ce1' Li3' 57.0(2) . . ?
N3' Ce1' Li3' 117.4(2) . . ?
N2' Ce1' Li3' 138.9(2) . . ?
N1' Ce1' Li1' 68.0(2) . . ?
N8' Ce1' Li1' 119.5(2) . . ?
N5' Ce1' Li1' 133.8(2) . . ?
N4' Ce1' Li1' 55.8(2) . . ?
N6' Ce1' Li1' 136.2(2) . . ?
N7' Ce1' Li1' 129.2(2) . . ?
N3' Ce1' Li1' 39.0(2) . . ?
N2' Ce1' Li1' 39.3(2) . . ?
Li3' Ce1' Li1' 142.6(3) . . ?
N1' Ce1' Li2' 115.6(2) . . ?
N8' Ce1' Li2' 135.8(2) . . ?
N5' Ce1' Li2' 38.4(2) . . ?
N4' Ce1' Li2' 39.9(2) . . ?
N6' Ce1' Li2' 56.5(2) . . ?
N7' Ce1' Li2' 133.5(2) . . ?
N3' Ce1' Li2' 67.4(2) . . ?
N2' Ce1' Li2' 124.2(2) . . ?
Li3' Ce1' Li2' 96.5(3) . . ?
Li1' Ce1' Li2' 95.6(3) . . ?
N1' Ce1' Li4' 38.6(2) . . ?
N8' Ce1' Li4' 66.7(2) . . ?
N5' Ce1' Li4' 114.4(2) . . ?
N4' Ce1' Li4' 135.0(2) . . ?
N6' Ce1' Li4' 125.6(2) . . ?
N7' Ce1' Li4' 39.3(2) . . ?
N3' Ce1' Li4' 136.8(2) . . ?
N2' Ce1' Li4' 58.6(2) . . ?
Li3' Ce1' Li4' 96.3(3) . . ?
Li1' Ce1' Li4' 97.9(3) . . ?
Li2' Ce1' Li4' 138.1(3) . . ?
C49' O1' C51' 114.8(5) . . ?
C49' O1' Li1' 122.1(5) . . ?
C51' O1' Li1' 123.0(5) . . ?
C55' O2' C53' 110.7(5) . . ?
C55' O2' Li2' 118.6(5) . . ?
C53' O2' Li2' 126.1(5) . . ?
C59' O3' C57' 112.9(5) . . ?
C59' O3' Li3' 129.1(5) . . ?
C57' O3' Li3' 117.3(5) . . ?
C63' O4' C61" 103.4(12) . . ?
C63' O4' C61' 112.6(11) . . ?
C61" O4' C61' 24.0(11) . . ?
C63' O4' Li4' 129.9(5) . . ?
C61" O4' Li4' 123.5(12) . . ?
C61' O4' Li4' 117.4(11) . . ?
C1' N1' N2' 115.9(5) . . ?
C1' N1' Li4' 124.8(5) . . ?
N2' N1' Li4' 110.3(5) . . ?
C1' N1' Ce1' 125.7(4) . . ?
N2' N1' Ce1' 74.9(3) . . ?
Li4' N1' Ce1' 93.7(3) . . ?
C7' N2' N1' 112.6(5) . . ?
C7' N2' Li1' 113.2(5) . . ?
N1' N2' Li1' 133.3(5) . . ?
C7' N2' Ce1' 124.6(4) . . ?
N1' N2' Ce1' 70.4(3) . . ?
Li1' N2' Ce1' 90.8(3) . . ?
C13' N3' C13" 8.9(14) . . ?
C13' N3' N4' 111.2(7) . . ?
C13" N3' N4' 119.5(10) . . ?
C13' N3' Li1' 136.1(8) . . ?
C13" N3' Li1' 131.7(10) . . ?
N4' N3' Li1' 102.1(5) . . ?
C13' N3' Ce1' 124.8(7) . . ?
C13" N3' Ce1' 122.3(9) . . ?
N4' N3' Ce1' 71.9(3) . . ?
Li1' N3' Ce1' 91.8(3) . . ?
C19' N4' N3' 114.2(5) . . ?
C19' N4' Li2' 111.4(5) . . ?
N3' N4' Li2' 130.5(5) . . ?
C19' N4' Ce1' 130.3(4) . . ?
N3' N4' Ce1' 73.2(3) . . ?
Li2' N4' Ce1' 91.6(3) . . ?
C19' N4' Li1' 76.7(4) . . ?
N3' N4' Li1' 46.5(3) . . ?
Li2' N4' Li1' 168.6(4) . . ?
Ce1' N4' Li1' 77.1(3) . . ?
C25' N5' N6' 115.0(5) . . ?
C25' N5' Li2' 130.2(5) . . ?
N6' N5' Li2' 104.6(5) . . ?
C25' N5' Ce1' 125.9(3) . . ?
N6' N5' Ce1' 72.8(3) . . ?
Li2' N5' Ce1' 93.1(3) . . ?
C31' N6' N5' 113.3(4) . . ?
C31' N6' Li3' 111.0(5) . . ?
N5' N6' Li3' 130.0(5) . . ?
C31' N6' Ce1' 137.2(4) . . ?
N5' N6' Ce1' 72.0(3) . . ?
Li3' N6' Ce1' 90.5(4) . . ?
C37' N7' N8' 114.5(5) . . ?
C37' N7' Li4' 111.0(5) . . ?
N8' N7' Li4' 129.2(5) . . ?
C37' N7' Ce1' 134.5(4) . . ?
N8' N7' Ce1' 71.7(3) . . ?
Li4' N7' Ce1' 91.9(4) . . ?
C43' N8' N7' 115.2(4) . . ?
C43' N8' Li3' 129.5(5) . . ?
N7' N8' Li3' 103.9(4) . . ?
C43' N8' Ce1' 128.6(4) . . ?
N7' N8' Ce1' 73.4(3) . . ?
Li3' N8' Ce1' 91.5(3) . . ?
C6' C1' N1' 125.1(6) . . ?
C6' C1' C2' 117.9(6) . . ?
N1' C1' C2' 116.9(6) . . ?
C3' C2' C1' 122.2(7) . . ?
C2' C3' C4' 117.0(7) . . ?
C5' C4' C3' 122.3(7) . . ?
C5' C4' Cl1' 121.0(7) . . ?
C3' C4' Cl1' 116.7(7) . . ?
C6' C5' C4' 119.6(8) . . ?
C5' C6' C1' 121.0(8) . . ?
C8' C7' N2' 123.4(5) . . ?
C8' C7' C12' 118.0(5) . . ?
N2' C7' C12' 118.6(5) . . ?
C7' C8' C9' 119.9(6) . . ?
C7' C8' Li4' 85.1(4) . . ?
C9' C8' Li4' 126.8(5) . . ?
C10' C9' C8' 120.5(6) . . ?
C9' C10' C11' 121.7(6) . . ?
C9' C10' Cl2' 120.3(5) . . ?
C11' C10' Cl2' 117.9(5) . . ?
C12' C11' C10' 118.1(6) . . ?
C11' C12' C7' 121.9(6) . . ?
C15' C16' C17' 121.1 . . ?
C15' C16' Cl3' 119.4 . . ?
C17' C16' Cl3' 119.4 . . ?
C16' C15' C14' 119.1 . . ?
C15' C14' C13' 120.5 . . ?
C18' C13' C14' 119.6 . . ?
C18' C13' N3' 124.0(9) . . ?
C14' C13' N3' 116.3(9) . . ?
C17' C18' C13' 120.5 . . ?
C16' C17' C18' 119.1 . . ?
C17" C16" C15" 121.1 . . ?
C17" C16" Cl3" 119.4 . . ?
C15" C16" Cl3" 119.4 . . ?
C16" C15" C14" 119.1 . . ?
C15" C14" C13" 120.5 . . ?
C14" C13" C18" 119.6 . . ?
C14" C13" N3' 121.8(12) . . ?
C18" C13" N3' 118.4(12) . . ?
C17" C18" C13" 120.5 . . ?
C16" C17" C18" 119.1 . . ?
C20' C19' N4' 125.5(6) . . ?
C20' C19' C24' 117.4(6) . . ?
N4' C19' C24' 117.0(5) . . ?
C20' C19' Li1' 70.0(4) . . ?
N4' C19' Li1' 73.7(4) . . ?
C24' C19' Li1' 135.1(4) . . ?
C21' C20' C19' 120.9(6) . . ?
C21' C20' Li1' 129.2(5) . . ?
C19' C20' Li1' 80.1(4) . . ?
C22' C21' C20' 120.2(6) . . ?
C21' C22' C23' 121.1(6) . . ?
C21' C22' Cl4' 121.5(6) . . ?
C23' C22' Cl4' 117.4(6) . . ?
C24' C23' C22' 119.4(6) . . ?
C23' C24' C19' 120.9(6) . . ?
N5' C25' C30' 124.4(5) . . ?
N5' C25' C26' 118.4(5) . . ?
C30' C25' C26' 117.1(6) . . ?
C27' C26' C25' 121.3(6) . . ?
C26' C27' C28' 120.0(6) . . ?
C29' C28' C27' 120.3(6) . . ?
C29' C28' Cl5' 118.7(6) . . ?
C27' C28' Cl5' 121.0(6) . . ?
C28' C29' C30' 120.1(6) . . ?
C29' C30' C25' 121.1(6) . . ?
N6' C31' C36' 124.2(5) . . ?
N6' C31' C32' 118.8(5) . . ?
C36' C31' C32' 117.0(5) . . ?
C33' C32' C31' 121.3(6) . . ?
C34' C33' C32' 119.7(6) . . ?
C33' C34' C35' 121.0(6) . . ?
C33' C34' Cl6' 119.5(5) . . ?
C35' C34' Cl6' 119.5(5) . . ?
C36' C35' C34' 119.3(6) . . ?
C35' C36' C31' 121.6(5) . . ?
C42' C37' N7' 125.9(5) . . ?
C42' C37' C38' 117.4(6) . . ?
N7' C37' C38' 116.5(5) . . ?
C39' C38' C37' 121.3(6) . . ?
C40' C39' C38' 118.4(6) . . ?
C41' C40' C39' 121.9(6) . . ?
C41' C40' Cl7' 120.4(5) . . ?
C39' C40' Cl7' 117.7(5) . . ?
C40' C41' C42' 120.0(6) . . ?
C37' C42' C41' 121.0(6) . . ?
C37' C42' Li3' 79.6(4) . . ?
C41' C42' Li3' 133.3(5) . . ?
N8' C43' C48' 119.1(5) . . ?
N8' C43' C44' 124.2(5) . . ?
C48' C43' C44' 116.5(5) . . ?
C45' C44' C43' 121.2(6) . . ?
C44' C45' C46' 120.0(6) . . ?
C47' C46' C45' 121.6(6) . . ?
C47' C46' Cl8' 119.4(5) . . ?
C45' C46' Cl8' 119.0(6) . . ?
C46' C47' C48' 119.6(6) . . ?
C47' C48' C43' 121.0(6) . . ?
O1' C49' C50' 112.6(6) . . ?
O1' C51' C52' 112.8(5) . . ?
O2' C53' C54' 108.7(6) . . ?
O2' C55' C56' 111.6(7) . . ?
O3' C57' C58' 113.1(6) . . ?
O3' C59' C60' 109.1(5) . . ?
O4' C61' C62' 115.3(14) . . ?
O4' C61" C62" 110.3(14) . . ?
O4' C63' C64' 100.9(13) . . ?
O4' C63' C64" 113.4(13) . . ?
C64' C63' C64" 14(2) . . ?
O1' Li1' N3' 127.6(6) . . ?
O1' Li1' N2' 127.2(6) . . ?
N3' Li1' N2' 99.1(5) . . ?
O1' Li1' C20' 95.3(5) . . ?
N3' Li1' C20' 74.2(4) . . ?
N2' Li1' C20' 123.1(5) . . ?
O1' Li1' N4' 142.9(5) . . ?
N3' Li1' N4' 31.4(2) . . ?
N2' Li1' N4' 89.7(4) . . ?
C20' Li1' N4' 55.2(3) . . ?
O1' Li1' C19' 125.2(5) . . ?
N3' Li1' C19' 57.6(3) . . ?
N2' Li1' C19' 98.7(4) . . ?
C20' Li1' C19' 29.9(2) . . ?
N4' Li1' C19' 29.5(2) . . ?
O1' Li1' Ce1' 161.2(6) . . ?
N3' Li1' Ce1' 49.3(3) . . ?
N2' Li1' Ce1' 49.9(3) . . ?
C20' Li1' Ce1' 100.5(3) . . ?
N4' Li1' Ce1' 47.16(19) . . ?
C19' Li1' Ce1' 71.0(3) . . ?
O2' Li2' N5' 134.8(6) . . ?
O2' Li2' N4' 124.0(6) . . ?
N5' Li2' N4' 96.9(4) . . ?
O2' Li2' Ce1' 165.4(5) . . ?
N5' Li2' Ce1' 48.5(2) . . ?
N4' Li2' Ce1' 48.6(2) . . ?
O3' Li3' N8' 122.9(5) . . ?
O3' Li3' N6' 128.8(6) . . ?
N8' Li3' N6' 98.7(5) . . ?
O3' Li3' C42' 98.8(5) . . ?
N8' Li3' C42' 70.8(4) . . ?
N6' Li3' C42' 124.1(5) . . ?
O3' Li3' Ce1' 154.7(5) . . ?
N8' Li3' Ce1' 49.2(3) . . ?
N6' Li3' Ce1' 49.6(3) . . ?
C42' Li3' Ce1' 99.4(4) . . ?
O4' Li4' N1' 121.0(5) . . ?
O4' Li4' N7' 134.5(6) . . ?
N1' Li4' N7' 96.3(5) . . ?
O4' Li4' C8' 95.2(4) . . ?
N1' Li4' C8' 72.1(4) . . ?
N7' Li4' C8' 122.4(5) . . ?
O4' Li4' Ce1' 158.3(5) . . ?
N1' Li4' Ce1' 47.7(3) . . ?
N7' Li4' Ce1' 48.8(3) . . ?
C8' Li4' Ce1' 97.1(4) . . ?

_diffrn_measured_fraction_theta_max 0.975
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.975
_refine_diff_density_max         1.652
_refine_diff_density_min         -1.542
_refine_diff_density_rms         0.154
####################################################################### 
# 
# 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_CMPD3
_database_code_depnum_ccdc_archive 'CCDC 1497998'
_audit_update_record             
;
2016-08-06 deposited with the CCDC.
2016-08-24 downloaded from the CCDC.
;
# UP4693
_audit_creation_method           SHELXL-97

_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C71 H72 Ce Cl16 Li4 N8 O4'
_chemical_formula_weight         1836.45

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'
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'
Li Li -0.0003 0.0001 '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'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 41     '
_symmetry_Int_Tables_number      76

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

_cell_length_a                   13.0287(5)
_cell_length_b                   13.0287(5)
_cell_length_c                   47.9343(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     8136.7(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(1)
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10

_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3712
_exptl_absorpt_coefficient_mu    1.136
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2007)'
_exptl_absorpt_correction_T_min  0.6383
_exptl_absorpt_correction_T_max  0.7452
_diffrn_ambient_temperature      100(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'CCD Area Detector'
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_reflns_number            130992
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_sigmaI/netI    0.0226
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -57
_diffrn_reflns_limit_l_max       57
_diffrn_reflns_theta_min         1.70
_diffrn_reflns_theta_max         25.36
_reflns_number_total             14881
_reflns_number_gt                14624
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0132P)²+6.9065P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.005(5)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         14881
_refine_ls_number_parameters     947
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0240
_refine_ls_R_factor_gt           0.0233
_refine_ls_wR_factor_ref         0.0542
_refine_ls_wR_factor_gt          0.0540
_refine_ls_goodness_of_fit_ref   1.198
_refine_ls_restrained_S_all      1.197
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce 0.387354(11) 0.053416(11) 0.156554(3) 0.01185(4) Uani 1 1 d . . .
N1 N 0.46332(18) -0.08244(19) 0.18297(5) 0.0157(5) Uani 1 1 d . . .
N2 N 0.42508(18) -0.12965(17) 0.15766(6) 0.0149(5) Uani 1 1 d . . .
N3 N 0.21026(18) 0.01863(18) 0.17102(5) 0.0142(5) Uani 1 1 d . . .
N4 N 0.22705(18) -0.01591(17) 0.14248(5) 0.0135(5) Uani 1 1 d . . .
N5 N 0.34435(18) 0.21187(18) 0.17766(5) 0.0131(5) Uani 1 1 d . . .
N6 N 0.34085(18) 0.23402(18) 0.14800(5) 0.0134(5) Uani 1 1 d . . .
N7 N 0.56840(18) 0.09570(18) 0.15136(5) 0.0146(5) Uani 1 1 d . . .
N8 N 0.51838(18) 0.09821(18) 0.12424(5) 0.0140(5) Uani 1 1 d . . .
O1 O 0.22252(16) -0.26600(15) 0.12025(5) 0.0224(5) Uani 1 1 d . . .
O2 O 0.12383(16) 0.22148(17) 0.21767(4) 0.0209(5) Uani 1 1 d . . .
O3 O 0.47998(16) 0.33084(15) 0.08927(4) 0.0169(4) Uani 1 1 d . . .
O4 O 0.71987(16) -0.05126(17) 0.20169(4) 0.0220(5) Uani 1 1 d . . .
C1 C 0.4200(2) -0.1195(2) 0.20742(6) 0.0170(6) Uani 1 1 d . . .
C2 C 0.3750(2) -0.2162(2) 0.20987(6) 0.0202(6) Uani 1 1 d . . .
H2 H 0.3704 -0.2593 0.1945 0.027 Uiso 1 1 calc R . .
C3 C 0.3372(2) -0.2471(2) 0.23543(7) 0.0247(7) Uani 1 1 d . . .
C4 C 0.3423(3) -0.1873(3) 0.25949(7) 0.0296(8) Uani 1 1 d . . .
H4 H 0.3168 -0.2097 0.2765 0.039 Uiso 1 1 calc R . .
C5 C 0.3882(2) -0.0920(3) 0.25621(7) 0.0267(7) Uani 1 1 d . . .
C6 C 0.4265(2) -0.0568(2) 0.23128(6) 0.0185(6) Uani 1 1 d . . .
H6 H 0.4563 0.0079 0.2302 0.025 Uiso 1 1 calc R . .
C7 C 0.4982(2) -0.1847(2) 0.14253(6) 0.0153(6) Uani 1 1 d . . .
C8 C 0.4774(2) -0.2074(2) 0.11430(6) 0.0160(6) Uani 1 1 d . . .
H8 H 0.4170 -0.1843 0.1061 0.021 Uiso 1 1 calc R . .
C9 C 0.5462(2) -0.2637(2) 0.09886(6) 0.0187(6) Uani 1 1 d . . .
C10 C 0.6383(2) -0.2994(2) 0.10957(6) 0.0209(6) Uani 1 1 d . . .
H10 H 0.6845 -0.3367 0.0988 0.028 Uiso 1 1 calc R . .
C11 C 0.6576(2) -0.2765(2) 0.13723(7) 0.0200(6) Uani 1 1 d . . .
C12 C 0.5906(2) -0.2214(2) 0.15405(6) 0.0174(6) Uani 1 1 d . . .
H12 H 0.6065 -0.2089 0.1727 0.023 Uiso 1 1 calc R . .
C13 C 0.1634(2) -0.0525(2) 0.18816(6) 0.0148(6) Uani 1 1 d . . .
C14 C 0.1128(2) -0.1413(2) 0.17853(6) 0.0179(6) Uani 1 1 d . . .
H14 H 0.1113 -0.1566 0.1596 0.024 Uiso 1 1 calc R . .
C15 C 0.0653(2) -0.2058(2) 0.19769(8) 0.0243(7) Uani 1 1 d . . .
C16 C 0.0623(2) -0.1861(3) 0.22574(7) 0.0256(7) Uani 1 1 d . . .
H16 H 0.0296 -0.2302 0.2382 0.034 Uiso 1 1 calc R . .
C17 C 0.1103(2) -0.0969(3) 0.23468(6) 0.0252(7) Uani 1 1 d . . .
C18 C 0.1613(2) -0.0324(2) 0.21708(6) 0.0189(6) Uani 1 1 d . . .
H18 H 0.1948 0.0250 0.2242 0.025 Uiso 1 1 calc R . .
C19 C 0.1646(2) 0.0320(2) 0.12270(6) 0.0128(5) Uani 1 1 d . . .
C20 C 0.1988(2) 0.0339(2) 0.09476(6) 0.0164(6) Uani 1 1 d . . .
H20 H 0.2619 0.0055 0.0899 0.022 Uiso 1 1 calc R . .
C21 C 0.1374(2) 0.0785(2) 0.07475(6) 0.0183(6) Uani 1 1 d . . .
C22 C 0.0432(2) 0.1209(2) 0.08021(6) 0.0186(6) Uani 1 1 d . . .
H22 H 0.0028 0.1490 0.0662 0.025 Uiso 1 1 calc R . .
C23 C 0.0117(2) 0.1195(2) 0.10784(6) 0.0178(6) Uani 1 1 d . . .
C24 C 0.0697(2) 0.0768(2) 0.12878(6) 0.0143(6) Uani 1 1 d . . .
H24 H 0.0458 0.0777 0.1471 0.019 Uiso 1 1 calc R . .
C25 C 0.4015(2) 0.2794(2) 0.19382(6) 0.0132(6) Uani 1 1 d . . .
C26 C 0.4344(2) 0.3757(2) 0.18451(6) 0.0150(6) Uani 1 1 d . . .
H26 H 0.4217 0.3965 0.1663 0.020 Uiso 1 1 calc R . .
C27 C 0.4858(2) 0.4392(2) 0.20273(7) 0.0195(6) Uani 1 1 d . . .
C28 C 0.5054(2) 0.4142(2) 0.23041(6) 0.0214(6) Uani 1 1 d . . .
H28 H 0.5387 0.4592 0.2425 0.028 Uiso 1 1 calc R . .
C29 C 0.4724(2) 0.3190(2) 0.23885(6) 0.0203(6) Uani 1 1 d . . .
C30 C 0.4222(2) 0.2510(2) 0.22159(6) 0.0150(6) Uani 1 1 d . . .
H30 H 0.4021 0.1870 0.2282 0.020 Uiso 1 1 calc R . .
C31 C 0.2524(2) 0.2853(2) 0.13986(6) 0.0128(5) Uani 1 1 d . . .
C32 C 0.2312(2) 0.2969(2) 0.11101(6) 0.0164(6) Uani 1 1 d . . .
H32 H 0.2757 0.2695 0.0978 0.022 Uiso 1 1 calc R . .
C33 C 0.1449(2) 0.3484(2) 0.10273(6) 0.0214(7) Uani 1 1 d . . .
C34 C 0.0731(2) 0.3882(2) 0.12132(7) 0.0254(7) Uani 1 1 d . . .
H34 H 0.0134 0.4202 0.1152 0.034 Uiso 1 1 calc R . .
C35 C 0.0952(2) 0.3775(2) 0.14904(6) 0.0205(7) Uani 1 1 d . . .
C36 C 0.1832(2) 0.3307(2) 0.15896(7) 0.0167(6) Uani 1 1 d . . .
H36 H 0.1968 0.3290 0.1780 0.022 Uiso 1 1 calc R . .
C37 C 0.62410(19) 0.1843(2) 0.15719(7) 0.0151(5) Uani 1 1 d . . .
C38 C 0.6554(2) 0.2547(2) 0.13692(6) 0.0145(6) Uani 1 1 d . . .
H38 H 0.6400 0.2434 0.1182 0.019 Uiso 1 1 calc R . .
C39 C 0.7096(2) 0.3417(2) 0.14488(7) 0.0191(6) Uani 1 1 d . . .
C40 C 0.7380(2) 0.3615(2) 0.17189(7) 0.0215(7) Uani 1 1 d . . .
H40 H 0.7739 0.4206 0.1767 0.029 Uiso 1 1 calc R . .
C41 C 0.7103(2) 0.2887(2) 0.19173(6) 0.0194(6) Uani 1 1 d . . .
C42 C 0.6545(2) 0.2024(2) 0.18516(6) 0.0142(6) Uani 1 1 d . . .
H42 H 0.6366 0.1560 0.1991 0.019 Uiso 1 1 calc R . .
C43 C 0.5668(2) 0.0403(2) 0.10364(6) 0.0134(6) Uani 1 1 d . . .
C44 C 0.5132(2) 0.0231(2) 0.07845(6) 0.0147(6) Uani 1 1 d . . .
H44 H 0.4463 0.0466 0.0763 0.020 Uiso 1 1 calc R . .
C45 C 0.5610(2) -0.0287(2) 0.05710(6) 0.0174(6) Uani 1 1 d . . .
C46 C 0.6593(2) -0.0687(2) 0.05906(6) 0.0197(6) Uani 1 1 d . . .
H46 H 0.6897 -0.1047 0.0445 0.026 Uiso 1 1 calc R . .
C47 C 0.7091(2) -0.0519(2) 0.08400(6) 0.0183(6) Uani 1 1 d . . .
C48 C 0.6662(2) 0.0027(2) 0.10606(6) 0.0143(6) Uani 1 1 d . . .
H48 H 0.7038 0.0139 0.1223 0.019 Uiso 1 1 calc R . .
C49 C 0.1821(3) -0.2430(3) 0.09297(7) 0.0304(8) Uani 1 1 d . . .
H49a H 0.1942 -0.3012 0.0808 0.040 Uiso 1 1 calc R . .
H49b H 0.2188 -0.1847 0.0853 0.040 Uiso 1 1 calc R . .
C50 C 0.0693(3) -0.2193(3) 0.09313(9) 0.0426(10) Uani 1 1 d . . .
H50a H 0.0321 -0.2772 0.1003 0.064 Uiso 1 1 calc R . .
H50b H 0.0469 -0.2049 0.0745 0.064 Uiso 1 1 calc R . .
H50c H 0.0568 -0.1606 0.1048 0.064 Uiso 1 1 calc R . .
C51 C 0.2014(3) -0.3696(2) 0.12920(8) 0.0291(8) Uani 1 1 d . . .
H51a H 0.2255 -0.4180 0.1153 0.039 Uiso 1 1 calc R . .
H51b H 0.1281 -0.3792 0.1316 0.039 Uiso 1 1 calc R . .
C52 C 0.2553(2) -0.3875(2) 0.15618(8) 0.0286(7) Uani 1 1 d . . .
H52a H 0.3274 -0.3750 0.1539 0.043 Uiso 1 1 calc R . .
H52b H 0.2449 -0.4573 0.1620 0.043 Uiso 1 1 calc R . .
H52c H 0.2283 -0.3419 0.1701 0.043 Uiso 1 1 calc R . .
C53 C 0.0183(2) 0.2003(3) 0.22428(7) 0.0272(7) Uani 1 1 d . . .
H53a H -0.0159 0.2630 0.2300 0.036 Uiso 1 1 calc R . .
H53b H 0.0145 0.1516 0.2395 0.036 Uiso 1 1 calc R . .
C54 C -0.0337(2) 0.1566(3) 0.19884(7) 0.0236(7) Uani 1 1 d . . .
H54a H -0.0259 0.2033 0.1835 0.035 Uiso 1 1 calc R . .
H54b H -0.1054 0.1469 0.2027 0.035 Uiso 1 1 calc R . .
H54c H -0.0030 0.0919 0.1942 0.035 Uiso 1 1 calc R . .
C55 C 0.1705(3) 0.2936(3) 0.23682(7) 0.0298(8) Uani 1 1 d . . .
H55a H 0.1246 0.3516 0.2392 0.040 Uiso 1 1 calc R . .
H55b H 0.2336 0.3191 0.2287 0.040 Uiso 1 1 calc R . .
C56 C 0.1941(3) 0.2482(4) 0.26511(7) 0.0456(11) Uani 1 1 d . . .
H56a H 0.1316 0.2254 0.2737 0.068 Uiso 1 1 calc R . .
H56b H 0.2258 0.2994 0.2766 0.068 Uiso 1 1 calc R . .
H56c H 0.2398 0.1910 0.2629 0.068 Uiso 1 1 calc R . .
C57 C 0.4613(3) 0.4380(2) 0.08511(7) 0.0304(8) Uani 1 1 d . . .
H57a H 0.4019 0.4473 0.0732 0.040 Uiso 1 1 calc R . .
H57b H 0.5200 0.4694 0.0761 0.040 Uiso 1 1 calc R . .
C58 C 0.4430(3) 0.4875(2) 0.11249(7) 0.0270(7) Uani 1 1 d . . .
H58a H 0.3857 0.4551 0.1215 0.041 Uiso 1 1 calc R . .
H58b H 0.4284 0.5590 0.1098 0.041 Uiso 1 1 calc R . .
H58c H 0.5030 0.4803 0.1239 0.041 Uiso 1 1 calc R . .
C59 C 0.5143(2) 0.2805(2) 0.06426(6) 0.0194(6) Uani 1 1 d . . .
H59a H 0.5502 0.2179 0.0693 0.026 Uiso 1 1 calc R . .
H59b H 0.5627 0.3247 0.0547 0.026 Uiso 1 1 calc R . .
C60 C 0.4280(3) 0.2543(3) 0.04469(7) 0.0305(8) Uani 1 1 d . . .
H60a H 0.3764 0.2162 0.0546 0.046 Uiso 1 1 calc R . .
H60b H 0.4539 0.2136 0.0296 0.046 Uiso 1 1 calc R . .
H60c H 0.3985 0.3164 0.0375 0.046 Uiso 1 1 calc R . .
C61 C 0.8215(2) -0.0854(3) 0.19415(7) 0.0229(7) Uani 1 1 d . . .
H61a H 0.8271 -0.1590 0.1968 0.030 Uiso 1 1 calc R . .
H61b H 0.8722 -0.0521 0.2059 0.030 Uiso 1 1 calc R . .
C62 C 0.8406(3) -0.0588(3) 0.16422(7) 0.0310(8) Uani 1 1 d . . .
H62a H 0.7902 -0.0919 0.1527 0.046 Uiso 1 1 calc R . .
H62b H 0.9079 -0.0817 0.1589 0.046 Uiso 1 1 calc R . .
H62c H 0.8360 0.0142 0.1618 0.046 Uiso 1 1 calc R . .
C63 C 0.6991(3) -0.0669(3) 0.23080(7) 0.0307(8) Uani 1 1 d . . .
H63a H 0.7293 -0.1315 0.2366 0.041 Uiso 1 1 calc R . .
H63b H 0.6255 -0.0718 0.2335 0.041 Uiso 1 1 calc R . .
C64 C 0.7403(6) 0.0174(4) 0.24888(8) 0.079(2) Uani 1 1 d . . .
H64a H 0.8137 0.0196 0.2473 0.119 Uiso 1 1 calc R . .
H64b H 0.7214 0.0048 0.2679 0.119 Uiso 1 1 calc R . .
H64c H 0.7120 0.0819 0.2429 0.119 Uiso 1 1 calc R . .
Cl1 Cl 0.28130(8) -0.36859(7) 0.23825(2) 0.0409(2) Uani 1 1 d . . .
Cl2 Cl 0.39950(8) -0.01329(8) 0.285560(18) 0.0425(2) Uani 1 1 d . . .
Cl3 Cl 0.51551(7) -0.29386(6) 0.064445(15) 0.02669(17) Uani 1 1 d . . .
Cl4 Cl 0.77162(6) -0.32049(6) 0.151970(18) 0.02886(18) Uani 1 1 d . . .
Cl5 Cl 0.00635(6) -0.31602(6) 0.18519(2) 0.0350(2) Uani 1 1 d . . .
Cl6 Cl 0.10274(7) -0.06690(8) 0.270199(17) 0.0391(2) Uani 1 1 d . . .
Cl7 Cl 0.18494(6) 0.08440(7) 0.040752(15) 0.02828(17) Uani 1 1 d . . .
Cl8 Cl -0.10631(6) 0.17431(6) 0.116413(16) 0.02333(16) Uani 1 1 d . . .
Cl9 Cl 0.52649(6) 0.55848(6) 0.190058(17) 0.02667(17) Uani 1 1 d . . .
Cl10 Cl 0.49495(7) 0.28047(7) 0.273172(17) 0.0357(2) Uani 1 1 d . . .
Cl11 Cl 0.12371(7) 0.36657(7) 0.067234(18) 0.0362(2) Uani 1 1 d . . .
Cl12 Cl 0.01074(6) 0.42874(6) 0.17370(2) 0.0347(2) Uani 1 1 d . . .
Cl13 Cl 0.74551(7) 0.42776(6) 0.118606(18) 0.02961(18) Uani 1 1 d . . .
Cl14 Cl 0.74805(6) 0.30771(6) 0.226087(16) 0.02694(17) Uani 1 1 d . . .
Cl15 Cl 0.49597(6) -0.04359(6) 0.025499(15) 0.02778(17) Uani 1 1 d . . .
Cl16 Cl 0.83332(6) -0.10014(7) 0.088325(16) 0.02713(17) Uani 1 1 d . . .
Li1 Li 0.1957(4) 0.1648(4) 0.18613(11) 0.0196(10) Uani 1 1 d . . .
Li2 Li 0.4653(4) 0.2489(4) 0.12216(11) 0.0199(10) Uani 1 1 d . . .
Li3 Li 0.2779(4) -0.1640(4) 0.14506(11) 0.0220(11) Uani 1 1 d . . .
Li4 Li 0.6104(4) -0.0302(4) 0.17483(11) 0.0206(11) Uani 1 1 d . . .
C65 C 0.7446(3) 0.6673(2) 0.25423(7) 0.0268(7) Uani 1 1 d . . .
C66 C 0.8200(2) 0.7055(3) 0.27189(7) 0.0257(7) Uani 1 1 d . . .
H66 H 0.8881 0.6878 0.2688 0.034 Uiso 1 1 calc R . .
C67 C 0.7962(3) 0.7688(3) 0.29391(7) 0.0304(8) Uani 1 1 d . . .
H67 H 0.8480 0.7935 0.3055 0.040 Uiso 1 1 calc R . .
C68 C 0.6951(3) 0.7958(3) 0.29886(7) 0.0339(8) Uani 1 1 d . . .
H68 H 0.6786 0.8388 0.3137 0.045 Uiso 1 1 calc R . .
C69 C 0.6189(3) 0.7583(3) 0.28156(7) 0.0329(8) Uani 1 1 d . . .
H69 H 0.5510 0.7767 0.2848 0.044 Uiso 1 1 calc R . .
C70 C 0.6421(3) 0.6939(3) 0.25951(7) 0.0292(7) Uani 1 1 d . . .
H70 H 0.5900 0.6684 0.2482 0.039 Uiso 1 1 calc R . .
C71 C 0.7728(3) 0.5998(3) 0.22983(7) 0.0352(8) Uani 1 1 d . . .
H71a H 0.7674 0.6385 0.2129 0.053 Uiso 1 1 calc R . .
H71b H 0.7270 0.5422 0.2291 0.053 Uiso 1 1 calc R . .
H71c H 0.8420 0.5758 0.2320 0.053 Uiso 1 1 calc R . .


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 N5 2.366(2) . ?
Ce1 N4 2.373(2) . ?
Ce1 N8 2.378(2) . ?
Ce1 N1 2.391(2) . ?
Ce1 N7 2.435(2) . ?
Ce1 N2 2.436(2) . ?
Ce1 N3 2.452(2) . ?
Ce1 N6 2.464(2) . ?
Ce1 Li2 3.199(5) . ?
Ce1 Li3 3.219(5) . ?
Ce1 Li1 3.217(5) . ?
Ce1 Li4 3.225(5) . ?
N1 C1 1.387(4) . ?
N1 N2 1.449(3) . ?
N1 Li4 2.071(6) . ?
N2 C7 1.396(4) . ?
N2 Li3 2.059(6) . ?
N3 C13 1.380(4) . ?
N3 N4 1.457(3) . ?
N3 Li1 2.046(5) . ?
N4 C19 1.396(4) . ?
N4 Li3 2.044(6) . ?
N5 C25 1.389(4) . ?
N5 N6 1.451(3) . ?
N5 Li1 2.072(5) . ?
N6 C31 1.389(4) . ?
N6 Li2 2.050(6) . ?
N7 C37 1.392(3) . ?
N7 N8 1.455(3) . ?
N7 Li4 2.062(5) . ?
N8 C43 1.394(4) . ?
N8 Li2 2.083(5) . ?
O1 C49 1.441(4) . ?
O1 C51 1.443(4) . ?
O1 Li3 1.924(6) . ?
O2 C53 1.437(4) . ?
O2 C55 1.447(4) . ?
O2 Li1 1.926(5) . ?
O3 C57 1.431(4) . ?
O3 C59 1.439(3) . ?
O3 Li2 1.914(5) . ?
O4 C63 1.435(4) . ?
O4 C61 1.443(4) . ?
O4 Li4 1.941(5) . ?
C1 C2 1.395(4) . ?
C1 C6 1.408(4) . ?
C2 C3 1.380(4) . ?
C3 C4 1.394(5) . ?
C3 Cl1 1.748(3) . ?
C4 C5 1.387(5) . ?
C5 C6 1.374(4) . ?
C5 Cl2 1.747(3) . ?
C7 C12 1.407(4) . ?
C7 C8 1.411(4) . ?
C8 C9 1.373(4) . ?
C9 C10 1.386(4) . ?
C9 Cl3 1.742(3) . ?
C10 C11 1.382(4) . ?
C11 C12 1.388(4) . ?
C11 Cl4 1.742(3) . ?
C12 Li4 2.696(6) . ?
C13 C18 1.411(4) . ?
C13 C14 1.409(4) . ?
C14 C15 1.390(4) . ?
C14 Li3 2.700(6) . ?
C15 C16 1.369(5) . ?
C15 Cl5 1.735(3) . ?
C16 C17 1.387(5) . ?
C17 C18 1.364(4) . ?
C17 Cl6 1.750(3) . ?
C19 C24 1.398(4) . ?
C19 C20 1.412(4) . ?
C20 C21 1.378(4) . ?
C21 C22 1.371(4) . ?
C21 Cl7 1.745(3) . ?
C22 C23 1.387(4) . ?
C23 C24 1.374(4) . ?
C23 Cl8 1.744(3) . ?
C25 C26 1.399(4) . ?
C25 C30 1.408(4) . ?
C26 C27 1.377(4) . ?
C27 C28 1.390(4) . ?
C27 Cl9 1.751(3) . ?
C28 C29 1.374(4) . ?
C29 C30 1.378(4) . ?
C29 Cl10 1.745(3) . ?
C31 C36 1.414(4) . ?
C31 C32 1.418(4) . ?
C32 C33 1.368(4) . ?
C33 C34 1.391(5) . ?
C33 Cl11 1.740(3) . ?
C34 C35 1.367(5) . ?
C35 C36 1.383(4) . ?
C35 Cl12 1.747(3) . ?
C36 Li1 2.529(6) . ?
C37 C38 1.397(4) . ?
C37 C42 1.418(4) . ?
C38 C39 1.389(4) . ?
C38 Li2 2.576(6) . ?
C39 C40 1.371(4) . ?
C39 Cl13 1.750(3) . ?
C40 C41 1.391(5) . ?
C41 C42 1.376(4) . ?
C41 Cl14 1.736(3) . ?
C43 C48 1.390(4) . ?
C43 C44 1.413(4) . ?
C44 C45 1.374(4) . ?
C45 C46 1.387(4) . ?
C45 Cl15 1.746(3) . ?
C46 C47 1.378(4) . ?
C47 C48 1.391(4) . ?
C47 Cl16 1.749(3) . ?
C49 C50 1.501(5) . ?
C51 C52 1.490(5) . ?
C53 C54 1.507(5) . ?
C55 C56 1.511(5) . ?
C57 C58 1.482(5) . ?
C59 C60 1.504(4) . ?
C61 C62 1.497(5) . ?
C63 C64 1.498(6) . ?
C65 C66 1.388(5) . ?
C65 C70 1.402(5) . ?
C65 C71 1.509(5) . ?
C66 C67 1.375(5) . ?
C67 C68 1.384(5) . ?
C68 C69 1.383(5) . ?
C69 C70 1.383(5) . ?

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
N5 Ce1 N4 104.19(8) . . ?
N5 Ce1 N8 103.56(8) . . ?
N4 Ce1 N8 122.69(8) . . ?
N5 Ce1 N1 121.16(8) . . ?
N4 Ce1 N1 103.48(8) . . ?
N8 Ce1 N1 103.27(8) . . ?
N5 Ce1 N7 94.34(8) . . ?
N4 Ce1 N7 155.44(8) . . ?
N8 Ce1 N7 35.16(8) . . ?
N1 Ce1 N7 79.66(8) . . ?
N5 Ce1 N2 153.22(8) . . ?
N4 Ce1 N2 79.11(8) . . ?
N8 Ce1 N2 96.29(8) . . ?
N1 Ce1 N2 34.92(8) . . ?
N7 Ce1 N2 91.62(9) . . ?
N5 Ce1 N3 79.48(8) . . ?
N4 Ce1 N3 35.10(8) . . ?
N8 Ce1 N3 154.87(8) . . ?
N1 Ce1 N3 95.91(8) . . ?
N7 Ce1 N3 169.24(8) . . ?
N2 Ce1 N3 90.16(8) . . ?
N5 Ce1 N6 34.90(8) . . ?
N4 Ce1 N6 95.73(8) . . ?
N8 Ce1 N6 80.43(8) . . ?
N1 Ce1 N6 153.75(8) . . ?
N7 Ce1 N6 90.29(8) . . ?
N2 Ce1 N6 171.22(8) . . ?
N3 Ce1 N6 89.55(8) . . ?
N5 Ce1 Li2 66.49(11) . . ?
N4 Ce1 Li2 115.84(11) . . ?
N8 Ce1 Li2 40.62(11) . . ?
N1 Ce1 Li2 136.96(11) . . ?
N7 Ce1 Li2 57.30(11) . . ?
N2 Ce1 Li2 136.60(11) . . ?
N3 Ce1 Li2 126.28(11) . . ?
N6 Ce1 Li2 39.84(11) . . ?
N5 Ce1 Li3 137.40(11) . . ?
N4 Ce1 Li3 39.34(11) . . ?
N8 Ce1 Li3 114.99(11) . . ?
N1 Ce1 Li3 67.82(11) . . ?
N7 Ce1 Li3 127.64(11) . . ?
N2 Ce1 Li3 39.77(11) . . ?
N3 Ce1 Li3 57.92(11) . . ?
N6 Ce1 Li3 134.67(11) . . ?
Li2 Ce1 Li3 138.84(13) . . ?
N5 Ce1 Li1 40.04(10) . . ?
N4 Ce1 Li1 67.28(10) . . ?
N8 Ce1 Li1 137.20(11) . . ?
N1 Ce1 Li1 114.94(11) . . ?
N7 Ce1 Li1 134.02(10) . . ?
N2 Ce1 Li1 126.05(10) . . ?
N3 Ce1 Li1 39.48(10) . . ?
N6 Ce1 Li1 56.77(10) . . ?
Li2 Ce1 Li1 96.58(12) . . ?
Li3 Ce1 Li1 97.38(13) . . ?
N5 Ce1 Li4 113.07(11) . . ?
N4 Ce1 Li4 137.88(10) . . ?
N8 Ce1 Li4 67.22(11) . . ?
N1 Ce1 Li4 39.92(11) . . ?
N7 Ce1 Li4 39.75(11) . . ?
N2 Ce1 Li4 58.77(11) . . ?
N3 Ce1 Li4 135.14(11) . . ?
N6 Ce1 Li4 126.10(10) . . ?
Li2 Ce1 Li4 97.05(13) . . ?
Li3 Ce1 Li4 98.54(13) . . ?
Li1 Ce1 Li4 137.06(13) . . ?
C1 N1 N2 114.8(2) . . ?
C1 N1 Li4 130.5(2) . . ?
N2 N1 Li4 107.5(2) . . ?
C1 N1 Ce1 122.46(18) . . ?
N2 N1 Ce1 74.24(13) . . ?
Li4 N1 Ce1 92.28(16) . . ?
C7 N2 N1 114.8(2) . . ?
C7 N2 Li3 111.8(2) . . ?
N1 N2 Li3 131.2(2) . . ?
C7 N2 Ce1 129.04(18) . . ?
N1 N2 Ce1 70.84(13) . . ?
Li3 N2 Ce1 91.06(16) . . ?
C13 N3 N4 114.7(2) . . ?
C13 N3 Li1 111.9(2) . . ?
N4 N3 Li1 129.3(2) . . ?
C13 N3 Ce1 135.13(18) . . ?
N4 N3 Ce1 69.52(13) . . ?
Li1 N3 Ce1 90.89(16) . . ?
C19 N4 N3 114.3(2) . . ?
C19 N4 Li3 130.7(2) . . ?
N3 N4 Li3 106.5(2) . . ?
C19 N4 Ce1 122.37(17) . . ?
N3 N4 Ce1 75.39(14) . . ?
Li3 N4 Ce1 93.25(17) . . ?
C25 N5 N6 115.9(2) . . ?
C25 N5 Li1 125.4(2) . . ?
N6 N5 Li1 102.8(2) . . ?
C25 N5 Ce1 131.59(18) . . ?
N6 N5 Ce1 76.24(14) . . ?
Li1 N5 Ce1 92.67(16) . . ?
C31 N6 N5 113.4(2) . . ?
C31 N6 Li2 116.2(2) . . ?
N5 N6 Li2 125.9(2) . . ?
C31 N6 Ce1 135.28(18) . . ?
N5 N6 Ce1 68.87(13) . . ?
Li2 N6 Ce1 89.78(16) . . ?
C37 N7 N8 113.2(2) . . ?
C37 N7 Li4 114.3(2) . . ?
N8 N7 Li4 128.6(2) . . ?
C37 N7 Ce1 132.24(18) . . ?
N8 N7 Ce1 70.27(13) . . ?
Li4 N7 Ce1 91.23(16) . . ?
C43 N8 N7 114.7(2) . . ?
C43 N8 Li2 128.8(2) . . ?
N7 N8 Li2 102.3(2) . . ?
C43 N8 Ce1 130.82(18) . . ?
N7 N8 Ce1 74.57(13) . . ?
Li2 N8 Ce1 91.39(16) . . ?
C49 O1 C51 113.2(2) . . ?
C49 O1 Li3 123.7(2) . . ?
C51 O1 Li3 122.3(2) . . ?
C53 O2 C55 112.7(2) . . ?
C53 O2 Li1 124.3(2) . . ?
C55 O2 Li1 122.9(2) . . ?
C57 O3 C59 112.4(2) . . ?
C57 O3 Li2 130.0(2) . . ?
C59 O3 Li2 117.6(2) . . ?
C63 O4 C61 111.9(2) . . ?
C63 O4 Li4 121.8(2) . . ?
C61 O4 Li4 123.5(2) . . ?
N1 C1 C2 123.8(3) . . ?
N1 C1 C6 117.4(3) . . ?
C2 C1 C6 118.7(3) . . ?
C3 C2 C1 119.2(3) . . ?
C2 C3 C4 123.7(3) . . ?
C2 C3 Cl1 118.8(3) . . ?
C4 C3 Cl1 117.5(2) . . ?
C5 C4 C3 115.3(3) . . ?
C6 C5 C4 123.7(3) . . ?
C6 C5 Cl2 118.3(3) . . ?
C4 C5 Cl2 118.1(3) . . ?
C5 C6 C1 119.4(3) . . ?
N2 C7 C12 123.6(3) . . ?
N2 C7 C8 118.4(3) . . ?
C12 C7 C8 118.0(3) . . ?
C9 C8 C7 120.2(3) . . ?
C8 C9 C10 123.0(3) . . ?
C8 C9 Cl3 118.8(2) . . ?
C10 C9 Cl3 118.3(2) . . ?
C11 C10 C9 116.1(3) . . ?
C10 C11 C12 123.7(3) . . ?
C10 C11 Cl4 118.2(2) . . ?
C12 C11 Cl4 118.1(2) . . ?
C11 C12 C7 119.0(3) . . ?
C11 C12 Li4 129.2(2) . . ?
C7 C12 Li4 85.0(2) . . ?
N3 C13 C18 118.0(3) . . ?
N3 C13 C14 124.3(3) . . ?
C18 C13 C14 117.7(3) . . ?
C15 C14 C13 119.2(3) . . ?
C15 C14 Li3 132.9(2) . . ?
C13 C14 Li3 85.0(2) . . ?
C16 C15 C14 123.2(3) . . ?
C16 C15 Cl5 118.8(2) . . ?
C14 C15 Cl5 118.0(3) . . ?
C15 C16 C17 116.6(3) . . ?
C18 C17 C16 123.0(3) . . ?
C18 C17 Cl6 119.4(3) . . ?
C16 C17 Cl6 117.6(2) . . ?
C17 C18 C13 120.2(3) . . ?
N4 C19 C24 124.1(3) . . ?
N4 C19 C20 117.9(2) . . ?
C24 C19 C20 118.0(3) . . ?
C21 C20 C19 119.0(3) . . ?
C22 C21 C20 123.8(3) . . ?
C22 C21 Cl7 118.6(2) . . ?
C20 C21 Cl7 117.6(2) . . ?
C21 C22 C23 116.2(3) . . ?
C24 C23 C22 122.7(3) . . ?
C24 C23 Cl8 118.6(2) . . ?
C22 C23 Cl8 118.7(2) . . ?
C23 C24 C19 120.2(3) . . ?
N5 C25 C26 123.7(3) . . ?
N5 C25 C30 117.6(2) . . ?
C26 C25 C30 118.6(3) . . ?
C27 C26 C25 119.0(3) . . ?
C26 C27 C28 123.7(3) . . ?
C26 C27 Cl9 117.4(2) . . ?
C28 C27 Cl9 118.9(2) . . ?
C29 C28 C27 115.8(3) . . ?
C28 C29 C30 123.5(3) . . ?
C28 C29 Cl10 119.0(2) . . ?
C30 C29 Cl10 117.5(2) . . ?
C29 C30 C25 119.3(3) . . ?
N6 C31 C36 123.2(2) . . ?
N6 C31 C32 119.1(2) . . ?
C36 C31 C32 117.6(3) . . ?
C33 C32 C31 119.6(3) . . ?
C32 C33 C34 123.3(3) . . ?
C32 C33 Cl11 118.7(3) . . ?
C34 C33 Cl11 118.0(2) . . ?
C35 C34 C33 116.3(3) . . ?
C34 C35 C36 123.6(3) . . ?
C34 C35 Cl12 119.1(2) . . ?
C36 C35 Cl12 117.3(2) . . ?
C35 C36 C31 119.3(3) . . ?
C35 C36 Li1 127.4(2) . . ?
C31 C36 Li1 86.3(2) . . ?
N7 C37 C38 123.9(3) . . ?
N7 C37 C42 118.3(3) . . ?
C38 C37 C42 117.8(3) . . ?
C39 C38 C37 119.6(3) . . ?
C39 C38 Li2 126.0(2) . . ?
C37 C38 Li2 83.8(2) . . ?
C40 C39 C38 123.4(3) . . ?
C40 C39 Cl13 119.1(2) . . ?
C38 C39 Cl13 117.5(2) . . ?
C39 C40 C41 116.6(3) . . ?
C42 C41 C40 122.5(3) . . ?
C42 C41 Cl14 118.9(2) . . ?
C40 C41 Cl14 118.5(2) . . ?
C41 C42 C37 120.0(3) . . ?
C48 C43 N8 123.6(3) . . ?
C48 C43 C44 118.4(3) . . ?
N8 C43 C44 117.9(2) . . ?
C45 C44 C43 119.4(3) . . ?
C44 C45 C46 123.5(3) . . ?
C44 C45 Cl15 118.8(2) . . ?
C46 C45 Cl15 117.7(2) . . ?
C47 C46 C45 115.7(3) . . ?
C46 C47 C48 123.5(3) . . ?
C46 C47 Cl16 118.8(2) . . ?
C48 C47 Cl16 117.7(2) . . ?
C43 C48 C47 119.4(3) . . ?
O1 C49 C50 113.3(3) . . ?
O1 C51 C52 108.4(2) . . ?
O2 C53 C54 108.9(2) . . ?
O2 C55 C56 113.6(3) . . ?
O3 C57 C58 109.1(3) . . ?
O3 C59 C60 113.0(2) . . ?
O4 C61 C62 108.8(2) . . ?
O4 C63 C64 113.0(3) . . ?
O2 Li1 N3 132.9(3) . . ?
O2 Li1 N5 119.6(3) . . ?
N3 Li1 N5 96.9(2) . . ?
O2 Li1 C36 92.6(2) . . ?
N3 Li1 C36 128.3(3) . . ?
N5 Li1 C36 72.90(17) . . ?
O2 Li1 Ce1 153.7(2) . . ?
N3 Li1 Ce1 49.64(13) . . ?
N5 Li1 Ce1 47.29(12) . . ?
C36 Li1 Ce1 102.03(17) . . ?
O3 Li2 N6 129.0(3) . . ?
O3 Li2 N8 122.2(3) . . ?
N6 Li2 N8 98.3(2) . . ?
O3 Li2 C38 96.5(2) . . ?
N6 Li2 C38 126.7(3) . . ?
N8 Li2 C38 72.29(17) . . ?
O3 Li2 Ce1 154.2(3) . . ?
N6 Li2 Ce1 50.38(12) . . ?
N8 Li2 Ce1 47.99(12) . . ?
C38 Li2 Ce1 100.79(17) . . ?
O1 Li3 N4 119.5(3) . . ?
O1 Li3 N2 132.9(3) . . ?
N4 Li3 N2 96.6(2) . . ?
O1 Li3 C14 98.3(2) . . ?
N4 Li3 C14 70.98(18) . . ?
N2 Li3 C14 122.9(2) . . ?
O1 Li3 Ce1 151.6(3) . . ?
N4 Li3 Ce1 47.41(12) . . ?
N2 Li3 Ce1 49.17(12) . . ?
C14 Li3 Ce1 98.90(17) . . ?
O4 Li4 N7 132.0(3) . . ?
O4 Li4 N1 120.5(3) . . ?
N7 Li4 N1 96.8(2) . . ?
O4 Li4 C12 100.6(2) . . ?
N7 Li4 C12 120.5(2) . . ?
N1 Li4 C12 71.15(17) . . ?
O4 Li4 Ce1 152.9(3) . . ?
N7 Li4 Ce1 49.02(12) . . ?
N1 Li4 Ce1 47.81(12) . . ?
C12 Li4 Ce1 97.20(16) . . ?
C66 C65 C70 118.3(3) . . ?
C66 C65 C71 120.6(3) . . ?
C70 C65 C71 121.0(3) . . ?
C67 C66 C65 121.6(3) . . ?
C66 C67 C68 119.9(3) . . ?
C69 C68 C67 119.4(3) . . ?
C70 C69 C68 121.0(3) . . ?
C69 C70 C65 119.7(3) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.36
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.313
_refine_diff_density_min         -0.723
_refine_diff_density_rms         0.055
####################################################################### 
# 
# 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_CMPD4
_database_code_depnum_ccdc_archive 'CCDC 1497999'
_audit_update_record             
;
2016-08-06 deposited with the CCDC.
2016-08-24 downloaded from the CCDC.
;
# UP4453 
_audit_creation_method           SHELXL-97

_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C80 H64 Ce F48 Li4 N8 O4'
_chemical_formula_weight         2281.27

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n     '
_symmetry_Int_Tables_number      14

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.1545(12)
_cell_length_b                   16.2394(11)
_cell_length_c                   41.225(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.418(4)
_cell_angle_gamma                90.00
_cell_volume                     10766.6(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(1)
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15

_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4536
_exptl_absorpt_coefficient_mu    0.551
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2007)'
_exptl_absorpt_correction_T_min  0.6043
_exptl_absorpt_correction_T_max  0.7456
_diffrn_ambient_temperature      100(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'CCD Area Detector'
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_reflns_number            167870
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_av_sigmaI/netI    0.0446
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_theta_min         1.35
_diffrn_reflns_theta_max         27.59
_reflns_number_total             24734
_reflns_number_gt                19393
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_refine_special_details          
;
The data were corrected for the presence of disordered solvent using the
program SQUEEZE.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0629P)²+139.3439P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         24734
_refine_ls_number_parameters     1403
_refine_ls_number_restraints     430
_refine_ls_R_factor_all          0.1322
_refine_ls_R_factor_gt           0.1148
_refine_ls_wR_factor_ref         0.2720
_refine_ls_wR_factor_gt          0.2643
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce 0.46961(2) 0.23528(3) 0.135049(11) 0.03324(12) Uani 1 1 d . . .
F1 F 0.3499(5) 0.3513(5) -0.01728(16) 0.095(2) Uani 1 1 d . . .
F2 F 0.3259(5) 0.2230(4) -0.01156(17) 0.096(2) Uani 1 1 d . . .
F3 F 0.2298(5) 0.3039(6) -0.03035(16) 0.108(3) Uani 1 1 d . . .
F7 F 0.2724(5) 0.6244(4) 0.09244(19) 0.091(2) Uani 1 1 d . . .
F8 F 0.2705(5) 0.7050(4) 0.1336(2) 0.092(2) Uani 1 1 d . . .
F9 F 0.3853(4) 0.6799(4) 0.1143(2) 0.096(3) Uani 1 1 d . . .
F10 F 0.2648(3) 0.5492(4) 0.24091(16) 0.0732(18) Uani 1 1 d . . .
F11 F 0.3922(4) 0.5900(4) 0.24515(16) 0.0731(18) Uani 1 1 d . . .
F12 F 0.3634(4) 0.4621(4) 0.25103(14) 0.0661(15) Uani 1 1 d . . .
F13 F 0.5140(4) 0.1490(5) 0.27588(15) 0.093(2) Uani 1 1 d . . .
F14 F 0.5168(5) 0.0256(5) 0.29029(16) 0.099(3) Uani 1 1 d . . .
F15 F 0.4076(4) 0.0938(5) 0.29247(14) 0.083(2) Uani 1 1 d . . .
F16 F 0.4295(4) -0.1619(3) 0.16950(17) 0.0750(18) Uani 1 1 d . . .
F17 F 0.4006(4) -0.1884(3) 0.21859(16) 0.0705(17) Uani 1 1 d . . .
F18 F 0.3043(4) -0.1515(3) 0.18096(16) 0.0687(16) Uani 1 1 d . . .
F22 F 0.1161(5) 0.0179(5) 0.03241(18) 0.101(3) Uani 1 1 d . . .
F23 F 0.0701(5) 0.1403(6) 0.02786(19) 0.107(3) Uani 1 1 d . . .
F24 F 0.1960(4) 0.1139(5) 0.01976(15) 0.0822(19) Uani 1 1 d . . .
F25 F 0.9003(6) 0.2853(6) 0.1718(3) 0.154(5) Uani 1 1 d . . .
F26 F 0.8781(5) 0.3995(8) 0.1845(2) 0.148(5) Uani 1 1 d . . .
F27 F 0.9538(4) 0.3827(7) 0.1488(2) 0.133(4) Uani 1 1 d . . .
F28 F 0.8209(4) 0.3496(5) 0.03217(15) 0.0761(18) Uani 1 1 d . . .
F29 F 0.7859(5) 0.4735(4) 0.04172(17) 0.091(2) Uani 1 1 d . . .
F30 F 0.6946(4) 0.3867(4) 0.02486(14) 0.0661(15) Uani 1 1 d . . .
F31 F 0.6140(4) 0.3401(6) 0.29170(15) 0.103(3) Uani 1 1 d . . .
F32 F 0.5381(7) 0.4442(5) 0.29784(17) 0.116(3) Uani 1 1 d . . .
F33 F 0.4829(4) 0.3342(6) 0.27974(16) 0.102(3) Uani 1 1 d . . .
F34 F 0.5835(4) 0.6529(3) 0.22187(16) 0.0728(17) Uani 1 1 d . . .
F35 F 0.6530(4) 0.6189(3) 0.18161(17) 0.0733(17) Uani 1 1 d . . .
F36 F 0.5196(4) 0.6271(3) 0.17543(16) 0.0716(17) Uani 1 1 d . . .
F40 F 0.7260(4) -0.1024(5) 0.22777(16) 0.083(2) Uani 1 1 d . . .
F41 F 0.6023(4) -0.1401(4) 0.23337(16) 0.0729(18) Uani 1 1 d . . .
F42 F 0.6375(4) -0.0134(4) 0.24243(14) 0.0660(15) Uani 1 1 d . . .
F43 F 0.5080(4) 0.1993(4) -0.02073(14) 0.0710(16) Uani 1 1 d . . .
F44 F 0.5319(4) 0.3164(3) 0.00179(13) 0.0599(14) Uani 1 1 d . . .
F45 F 0.6195(4) 0.2608(4) -0.02709(13) 0.0687(16) Uani 1 1 d . . .
O1 O 0.2293(3) 0.2835(3) 0.19866(14) 0.0398(12) Uani 1 1 d . . .
O3 O 0.5153(4) 0.5007(3) 0.08227(16) 0.0513(15) Uani 1 1 d . . .
O4 O 0.7446(3) 0.1776(4) 0.19477(15) 0.0474(14) Uani 1 1 d . . .
N1 N 0.3866(4) 0.3442(4) 0.10575(16) 0.0341(13) Uani 1 1 d . . .
N2 N 0.3650(4) 0.3482(4) 0.13914(15) 0.0324(13) Uani 1 1 d . . .
N3 N 0.3675(4) 0.1563(4) 0.16345(15) 0.0320(12) Uani 1 1 d . . .
N4 N 0.3532(4) 0.1314(3) 0.12968(15) 0.0313(12) Uani 1 1 d . . .
N5 N 0.5847(4) 0.3385(4) 0.13219(15) 0.0318(12) Uani 1 1 d . . .
N6 N 0.5847(4) 0.3091(4) 0.16576(15) 0.0345(13) Uani 1 1 d . . .
N7 N 0.5754(4) 0.1226(3) 0.13519(15) 0.0314(12) Uani 1 1 d . . .
N8 N 0.5355(4) 0.1335(3) 0.10227(15) 0.0322(13) Uani 1 1 d . . .
C1 C 0.3199(5) 0.3362(4) 0.08265(19) 0.0399(17) Uani 1 1 d . . .
C2 C 0.3366(5) 0.3199(5) 0.0503(2) 0.0447(18) Uani 1 1 d . . .
H2 H 0.3913 0.3146 0.0453 0.059 Uiso 1 1 calc R . .
C3 C 0.2714(6) 0.3117(6) 0.0258(2) 0.048(2) Uani 1 1 d . . .
C4 C 0.1902(6) 0.3185(6) 0.0323(2) 0.052(2) Uani 1 1 d . . .
H4 H 0.1478 0.3119 0.0156 0.069 Uiso 1 1 calc R . .
C5 C 0.1707(5) 0.3354(5) 0.0641(2) 0.0450(19) Uani 1 1 d . A .
C6 C 0.2346(5) 0.3434(5) 0.0888(2) 0.0405(17) Uani 1 1 d . . .
H6 H 0.2217 0.3537 0.1099 0.054 Uiso 1 1 calc R . .
C7 C 0.2898(6) 0.2960(7) -0.0085(3) 0.059(2) Uani 1 1 d . . .
C8 C 0.0814(3) 0.3493(5) 0.07270(16) 0.072(2) Uani 1 1 d GU . .
F4 F 0.0653(6) 0.2914(5) 0.0933(2) 0.062(2) Uani 0.55 1 d PGU A 1
F5 F 0.0288(7) 0.3441(8) 0.04660(18) 0.086(3) Uani 0.55 1 d PGU A 1
F6 F 0.0742(5) 0.4215(5) 0.0863(3) 0.068(2) Uani 0.55 1 d PGU A 1
F4' F 0.0683(10) 0.3315(10) 0.1009(2) 0.076(3) Uani 0.45 1 d PGU A 2
F5' F 0.0321(10) 0.2905(8) 0.0524(3) 0.077(4) Uani 0.45 1 d PGU A 2
F6' F 0.0564(9) 0.4182(7) 0.0617(4) 0.090(3) Uani 0.45 1 d PGU A 2
C9 C 0.3574(4) 0.4279(4) 0.1514(2) 0.0365(17) Uani 1 1 d . . .
C10 C 0.3440(4) 0.4971(4) 0.1311(2) 0.0418(19) Uani 1 1 d . . .
H10 H 0.3455 0.4910 0.1087 0.056 Uiso 1 1 calc R . .
C11 C 0.3287(5) 0.5745(5) 0.1436(3) 0.048(2) Uani 1 1 d . . .
C12 C 0.3288(6) 0.5840(6) 0.1772(3) 0.061(3) Uani 1 1 d . . .
H12 H 0.3189 0.6354 0.1860 0.081 Uiso 1 1 calc R . .
C13 C 0.3435(5) 0.5174(5) 0.1973(2) 0.048(2) Uani 1 1 d . . .
C14 C 0.3575(4) 0.4409(5) 0.18499(19) 0.0361(16) Uani 1 1 d U . .
H14 H 0.3673 0.3967 0.1992 0.048 Uiso 1 1 calc R . .
C15 C 0.3148(7) 0.6459(5) 0.1217(3) 0.065(3) Uani 1 1 d . . .
C16 C 0.3417(6) 0.5284(6) 0.2333(3) 0.057(2) Uani 1 1 d . . .
C17 C 0.3884(4) 0.0945(5) 0.18521(19) 0.0350(16) Uani 1 1 d . . .
C18 C 0.4211(4) 0.1155(5) 0.21711(19) 0.0372(16) Uani 1 1 d . . .
H18 H 0.4312 0.1705 0.2224 0.049 Uiso 1 1 calc R . .
C19 C 0.4381(5) 0.0563(6) 0.2404(2) 0.048(2) Uani 1 1 d . . .
C20 C 0.4292(5) -0.0269(6) 0.2332(2) 0.048(2) Uani 1 1 d . . .
H20 H 0.4451 -0.0669 0.2487 0.064 Uiso 1 1 calc R . .
C21 C 0.3962(5) -0.0486(5) 0.2022(2) 0.046(2) Uani 1 1 d . . .
C22 C 0.3767(4) 0.0103(5) 0.1785(2) 0.0381(17) Uani 1 1 d . . .
H22 H 0.3556 -0.0061 0.1577 0.051 Uiso 1 1 calc R . .
C23 C 0.4704(6) 0.0810(7) 0.2740(2) 0.059(2) Uani 1 1 d . . .
C24 C 0.3835(7) -0.1374(6) 0.1932(3) 0.058(2) Uani 1 1 d . . .
C25 C 0.2694(5) 0.1250(4) 0.1189(2) 0.0370(16) Uani 1 1 d . . .
C26 C 0.2064(5) 0.1213(5) 0.1401(2) 0.0441(19) Uani 1 1 d . . .
H26 H 0.2210 0.1225 0.1624 0.059 Uiso 1 1 calc R . .
C27 C 0.1237(5) 0.1158(7) 0.1287(3) 0.059(3) Uani 1 1 d . B .
C28 C 0.1003(5) 0.1076(7) 0.0957(3) 0.064(3) Uani 1 1 d . . .
H28 H 0.0446 0.1016 0.0882 0.085 Uiso 1 1 calc R . .
C29 C 0.1614(6) 0.1085(5) 0.0740(2) 0.055(2) Uani 1 1 d . . .
C30 C 0.2454(5) 0.1190(5) 0.0855(2) 0.0411(17) Uani 1 1 d . . .
H30 H 0.2854 0.1222 0.0708 0.055 Uiso 1 1 calc R . .
C31 C 0.0613(4) 0.1078(6) 0.1549(2) 0.087(3) Uani 1 1 d GU . .
F19 F 0.0868(6) 0.0556(7) 0.1779(3) 0.088(3) Uani 0.60 1 d PGU B 1
F20 F -0.0118(5) 0.0850(8) 0.1414(3) 0.094(3) Uani 0.60 1 d PGU B 1
F21 F 0.0557(10) 0.1814(5) 0.1675(4) 0.104(4) Uani 0.60 1 d PGU B 1
F19' F 0.0394(12) 0.0542(9) 0.1630(6) 0.106(4) Uani 0.40 1 d PGU B 2
F20' F -0.0135(9) 0.1580(13) 0.1366(4) 0.102(4) Uani 0.40 1 d PGU B 2
F21' F 0.0754(15) 0.1763(11) 0.1778(6) 0.097(5) Uani 0.40 1 d PGU B 2
C32 C 0.1357(8) 0.0945(9) 0.0384(3) 0.078(3) Uani 1 1 d . . .
C33 C 0.6622(5) 0.3473(4) 0.1224(2) 0.0356(16) Uani 1 1 d . . .
C34 C 0.7350(4) 0.3474(4) 0.1445(2) 0.0367(16) Uani 1 1 d . . .
H34 H 0.7299 0.3399 0.1666 0.049 Uiso 1 1 calc R . .
C35 C 0.8136(5) 0.3584(5) 0.1342(2) 0.046(2) Uani 1 1 d . . .
C36 C 0.8247(5) 0.3716(6) 0.1015(3) 0.054(2) Uani 1 1 d . . .
H36 H 0.8773 0.3789 0.0945 0.072 Uiso 1 1 calc R . .
C37 C 0.7530(6) 0.3736(5) 0.0796(2) 0.047(2) Uani 1 1 d . . .
C38 C 0.6747(5) 0.3615(5) 0.08950(19) 0.0380(16) Uani 1 1 d U . .
H38 H 0.6289 0.3627 0.0740 0.050 Uiso 1 1 calc R . .
C39 C 0.8879(6) 0.3541(7) 0.1583(3) 0.069(3) Uani 1 1 d . . .
C40 C 0.7630(6) 0.3952(6) 0.0450(3) 0.054(2) Uani 1 1 d . . .
C41 C 0.5788(4) 0.3712(5) 0.1882(2) 0.0369(16) Uani 1 1 d . . .
C42 C 0.5649(5) 0.3492(5) 0.2207(2) 0.0434(18) Uani 1 1 d . . .
H42 H 0.5588 0.2940 0.2261 0.058 Uiso 1 1 calc R . .
C43 C 0.5603(5) 0.4092(5) 0.2444(2) 0.0412(18) Uani 1 1 d . . .
C44 C 0.5649(5) 0.4919(6) 0.2371(2) 0.047(2) Uani 1 1 d . . .
H44 H 0.5581 0.5315 0.2529 0.063 Uiso 1 1 calc R . .
C45 C 0.5797(5) 0.5148(5) 0.2059(2) 0.047(2) Uani 1 1 d . . .
C46 C 0.5851(4) 0.4547(4) 0.1813(2) 0.0360(16) Uani 1 1 d . . .
H46 H 0.5929 0.4714 0.1602 0.048 Uiso 1 1 calc R . .
C47 C 0.5505(5) 0.3817(7) 0.2780(2) 0.051(2) Uani 1 1 d . . .
C48 C 0.5829(5) 0.6025(5) 0.1966(2) 0.050(2) Uani 1 1 d . . .
C49 C 0.5852(4) 0.0421(4) 0.14421(19) 0.0344(15) Uani 1 1 d . . .
C50 C 0.5854(5) -0.0240(5) 0.1220(2) 0.0459(19) Uani 1 1 d . . .
H50 H 0.5731 -0.0139 0.0998 0.061 Uiso 1 1 calc R . .
C51 C 0.6037(7) -0.1042(6) 0.1324(3) 0.062(3) Uani 1 1 d . C .
C52 C 0.6226(6) -0.1229(6) 0.1662(3) 0.062(3) Uani 1 1 d . . .
H52 H 0.6335 -0.1764 0.1734 0.083 Uiso 1 1 calc R . .
C53 C 0.6237(5) -0.0582(5) 0.1871(2) 0.0424(19) Uani 1 1 d . . .
C54 C 0.6063(4) 0.0213(5) 0.17795(19) 0.0365(16) Uani 1 1 d . . .
H54 H 0.6082 0.0625 0.1937 0.049 Uiso 1 1 calc R . .
C55 C 0.6080(6) -0.1719(4) 0.1054(2) 0.099(3) Uani 1 1 d GU . .
F37 F 0.6026(9) -0.1412(6) 0.0759(2) 0.109(4) Uani 0.60 1 d PGU C 1
F38 F 0.5446(7) -0.2208(7) 0.1084(4) 0.124(4) Uani 0.60 1 d PGU C 1
F39 F 0.6772(7) -0.2138(7) 0.1107(3) 0.111(4) Uani 0.60 1 d PGU C 1
F37' F 0.6430(13) -0.1710(13) 0.0884(6) 0.121(5) Uani 0.40 1 d PGU C 2
F38' F 0.5124(11) -0.1778(11) 0.0928(5) 0.110(5) Uani 0.40 1 d PGU C 2
F39' F 0.5970(14) -0.2500(8) 0.1241(4) 0.105(5) Uani 0.40 1 d PGU C 2
C56 C 0.6466(6) -0.0777(6) 0.2229(3) 0.055(2) Uani 1 1 d . . .
C57 C 0.5899(5) 0.1491(4) 0.07896(18) 0.0352(15) Uani 1 1 d . . .
C58 C 0.5564(5) 0.1858(5) 0.04938(19) 0.0390(17) Uani 1 1 d . . .
H58 H 0.5000 0.1983 0.0466 0.052 Uiso 1 1 calc R . .
C59 C 0.6053(6) 0.2033(5) 0.0248(2) 0.0437(18) Uani 1 1 d . . .
C60 C 0.6899(5) 0.1837(5) 0.0281(2) 0.0451(19) Uani 1 1 d . . .
H60 H 0.7226 0.1938 0.0112 0.060 Uiso 1 1 calc R . .
C61 C 0.7247(5) 0.1487(5) 0.0571(2) 0.047(2) Uani 1 1 d . D .
C62 C 0.6752(5) 0.1314(5) 0.0821(2) 0.0410(17) Uani 1 1 d U . .
H62 H 0.6992 0.1076 0.1013 0.054 Uiso 1 1 calc R . .
C63 C 0.5661(6) 0.2460(5) -0.0054(2) 0.047(2) Uani 1 1 d . . .
C64 C 0.8173(4) 0.1220(5) 0.0603(2) 0.072(2) Uani 1 1 d GU . .
F46 F 0.8368(9) 0.0830(8) 0.0878(2) 0.077(3) Uani 0.50 1 d PGU D 1
F47 F 0.8309(8) 0.0740(8) 0.0359(2) 0.086(3) Uani 0.50 1 d PGU D 1
F48 F 0.8630(8) 0.1885(6) 0.0594(4) 0.088(3) Uani 0.50 1 d PGU D 1
F46' F 0.8286(11) 0.0542(6) 0.0737(3) 0.085(3) Uani 0.50 1 d PGU D 2
F47' F 0.8576(8) 0.1808(8) 0.0837(3) 0.086(3) Uani 0.50 1 d PGU D 2
F48' F 0.8526(7) 0.1354(10) 0.0348(2) 0.083(3) Uani 0.50 1 d PGU D 2
C65 C 0.1690(5) 0.3469(6) 0.2034(2) 0.053(2) Uani 1 1 d . . .
H65a H 0.1923 0.3866 0.2193 0.071 Uiso 1 1 calc R . .
H65b H 0.1199 0.3228 0.2114 0.071 Uiso 1 1 calc R . .
C66 C 0.1462(5) 0.3885(6) 0.1718(2) 0.054(2) Uani 1 1 d . . .
H66a H 0.1942 0.4157 0.1648 0.081 Uiso 1 1 calc R . .
H66b H 0.1034 0.4284 0.1743 0.081 Uiso 1 1 calc R . .
H66c H 0.1263 0.3484 0.1558 0.081 Uiso 1 1 calc R . .
C67 C 0.2401(5) 0.2282(5) 0.2266(2) 0.0446(18) Uani 1 1 d . . .
H67a H 0.2645 0.1771 0.2200 0.059 Uiso 1 1 calc R . .
H67b H 0.1860 0.2156 0.2338 0.059 Uiso 1 1 calc R . .
C68 C 0.2949(7) 0.2650(8) 0.2547(3) 0.073(3) Uani 1 1 d . . .
H68a H 0.3484 0.2778 0.2477 0.109 Uiso 1 1 calc R . .
H68b H 0.3013 0.2262 0.2723 0.109 Uiso 1 1 calc R . .
H68c H 0.2697 0.3144 0.2619 0.109 Uiso 1 1 calc R . .
O2 O 0.3936(5) -0.0167(4) 0.0707(2) 0.0762(18) Uani 1 1 d DU . .
C69 C 0.4444(13) -0.0050(14) 0.0417(4) 0.081(3) Uani 0.50 1 d PDU E 1
H69a H 0.4930 0.0286 0.0480 0.107 Uiso 0.50 1 calc PR E 1
H69b H 0.4631 -0.0580 0.0343 0.107 Uiso 0.50 1 calc PR E 1
C71 C 0.3370(16) -0.0755(14) 0.0654(5) 0.079(3) Uani 0.50 1 d PDU E 1
H71a H 0.3630 -0.1241 0.0572 0.106 Uiso 0.50 1 calc PR E 1
H71b H 0.2943 -0.0572 0.0488 0.106 Uiso 0.50 1 calc PR E 1
C69' C 0.3560(14) -0.0264(12) 0.0386(4) 0.075(3) Uani 0.50 1 d PDU E 2
H69a' H 0.2964 -0.0187 0.0383 0.100 Uiso 0.50 1 calc PR E 2
H69b' H 0.3658 -0.0819 0.0311 0.100 Uiso 0.50 1 calc PR E 2
C71' C 0.3799(13) -0.0908(12) 0.0904(6) 0.085(3) Uani 0.50 1 d PDU E 2
H71a' H 0.3961 -0.1393 0.0789 0.112 Uiso 0.50 1 calc PR E 2
H71b' H 0.4148 -0.0876 0.1109 0.112 Uiso 0.50 1 calc PR E 2
C70 C 0.3911(8) 0.0358(8) 0.0155(3) 0.089(3) Uani 1 1 d DU . .
H70a H 0.4219 0.0438 -0.0031 0.133 Uiso 0.50 1 calc PR E 1
H70b H 0.3731 0.0881 0.0230 0.133 Uiso 0.50 1 calc PR E 1
H70c H 0.3434 0.0019 0.0094 0.133 Uiso 0.50 1 calc PR E 1
H70a' H 0.3649 0.0278 -0.0062 0.133 Uiso 0.50 1 calc PR E 2
H70b' H 0.4500 0.0278 0.0155 0.133 Uiso 0.50 1 calc PR E 2
H70c' H 0.3803 0.0907 0.0226 0.133 Uiso 0.50 1 calc PR E 2
C72 C 0.2954(9) -0.0986(8) 0.0970(3) 0.091(3) Uani 1 1 d DU . .
H72a H 0.2551 -0.1414 0.0921 0.137 Uiso 0.50 1 calc PR E 1
H72b H 0.2683 -0.0510 0.1049 0.137 Uiso 0.50 1 calc PR E 1
H72c H 0.3372 -0.1175 0.1134 0.137 Uiso 0.50 1 calc PR E 1
H72a' H 0.2892 -0.1464 0.1103 0.137 Uiso 0.50 1 calc PR E 2
H72b' H 0.2608 -0.1042 0.0769 0.137 Uiso 0.50 1 calc PR E 2
H72c' H 0.2790 -0.0505 0.1083 0.137 Uiso 0.50 1 calc PR E 2
C73 C 0.4929(7) 0.4967(6) 0.0479(2) 0.062(3) Uani 1 1 d . . .
H73a H 0.5001 0.4407 0.0406 0.082 Uiso 1 1 calc R . .
H73b H 0.5303 0.5316 0.0370 0.082 Uiso 1 1 calc R . .
C74 C 0.4078(7) 0.5223(7) 0.0385(3) 0.067(3) Uani 1 1 d . . .
H74a H 0.3701 0.4843 0.0471 0.100 Uiso 1 1 calc R . .
H74b H 0.3982 0.5231 0.0151 0.100 Uiso 1 1 calc R . .
H74c H 0.3990 0.5764 0.0468 0.100 Uiso 1 1 calc R . .
C75 C 0.5516(6) 0.5765(6) 0.0939(3) 0.059(2) Uani 1 1 d . . .
H75a H 0.5360 0.5867 0.1156 0.079 Uiso 1 1 calc R . .
H75b H 0.5291 0.6208 0.0799 0.079 Uiso 1 1 calc R . .
C76 C 0.6446(6) 0.5776(6) 0.0947(3) 0.065(3) Uani 1 1 d . . .
H76a H 0.6672 0.5316 0.1072 0.097 Uiso 1 1 calc R . .
H76b H 0.6656 0.6279 0.1045 0.097 Uiso 1 1 calc R . .
H76c H 0.6604 0.5740 0.0729 0.097 Uiso 1 1 calc R . .
C77 C 0.7489(6) 0.2254(6) 0.2253(2) 0.055(2) Uani 1 1 d . . .
H77a H 0.7213 0.2779 0.2211 0.074 Uiso 1 1 calc R . .
H77b H 0.8068 0.2363 0.2325 0.074 Uiso 1 1 calc R . .
C78 C 0.7087(8) 0.1806(7) 0.2521(3) 0.072(3) Uani 1 1 d . . .
H78a H 0.6521 0.1675 0.2446 0.108 Uiso 1 1 calc R . .
H78b H 0.7097 0.2153 0.2710 0.108 Uiso 1 1 calc R . .
H78c H 0.7388 0.1308 0.2576 0.108 Uiso 1 1 calc R . .
C79 C 0.8062(6) 0.1145(6) 0.1958(3) 0.056(2) Uani 1 1 d . . .
H79a H 0.7924 0.0709 0.2104 0.075 Uiso 1 1 calc R . .
H79b H 0.8600 0.1368 0.2037 0.075 Uiso 1 1 calc R . .
C80 C 0.8092(5) 0.0806(7) 0.1617(3) 0.058(2) Uani 1 1 d . . .
H80a H 0.7546 0.0635 0.1533 0.088 Uiso 1 1 calc R . .
H80b H 0.8463 0.0344 0.1624 0.088 Uiso 1 1 calc R . .
H80c H 0.8287 0.1226 0.1479 0.088 Uiso 1 1 calc R . .
Li1 Li 0.4932(8) 0.4137(8) 0.1096(4) 0.047(4) Uani 1 1 d . . .
Li2 Li 0.6551(8) 0.2040(8) 0.1622(3) 0.041(3) Uani 1 1 d . . .
Li3 Li 0.2971(9) 0.2608(9) 0.1640(3) 0.044(3) Uani 1 1 d . . .
Li4 Li 0.4324(9) 0.0636(8) 0.1026(4) 0.046(3) Uani 1 1 d . E .


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 N8 2.442(6) . ?
Ce1 N6 2.460(6) . ?
Ce1 N1 2.466(6) . ?
Ce1 N3 2.470(6) . ?
Ce1 N7 2.503(6) . ?
Ce1 N2 2.511(6) . ?
Ce1 N5 2.514(6) . ?
Ce1 N4 2.520(6) . ?
Ce1 Li1 3.117(12) . ?
Ce1 Li4 3.125(14) . ?
Ce1 Li2 3.140(13) . ?
Ce1 Li3 3.161(13) . ?
F1 C7 1.395(12) . ?
F2 C7 1.332(12) . ?
F3 C7 1.268(12) . ?
F7 C15 1.376(13) . ?
F8 C15 1.318(11) . ?
F9 C15 1.328(13) . ?
F10 C16 1.353(10) . ?
F11 C16 1.352(11) . ?
F12 C16 1.328(12) . ?
F13 C23 1.307(13) . ?
F14 C23 1.316(12) . ?
F15 C23 1.342(11) . ?
F16 C24 1.344(11) . ?
F17 C24 1.343(11) . ?
F18 C24 1.351(12) . ?
F22 C32 1.301(15) . ?
F23 C32 1.334(14) . ?
F24 C32 1.333(15) . ?
F25 C39 1.255(14) . ?
F26 C39 1.330(15) . ?
F27 C39 1.257(12) . ?
F28 C40 1.339(10) . ?
F29 C40 1.335(11) . ?
F30 C40 1.325(12) . ?
F31 C47 1.311(11) . ?
F32 C47 1.330(11) . ?
F33 C47 1.344(11) . ?
F34 C48 1.325(10) . ?
F35 C48 1.366(10) . ?
F36 C48 1.341(11) . ?
F40 C56 1.340(11) . ?
F41 C56 1.335(11) . ?
F42 C56 1.334(12) . ?
F43 C63 1.320(10) . ?
F44 C63 1.315(10) . ?
F45 C63 1.322(10) . ?
O1 C65 1.444(9) . ?
O1 C67 1.457(10) . ?
O1 Li3 1.917(14) . ?
O3 C75 1.426(11) . ?
O3 C73 1.429(12) . ?
O3 Li1 1.861(13) . ?
O4 C79 1.427(11) . ?
O4 C77 1.473(11) . ?
O4 Li2 1.926(15) . ?
N1 C1 1.375(10) . ?
N1 N2 1.453(9) . ?
N1 Li1 2.052(14) . ?
N2 C9 1.397(9) . ?
N2 Li3 2.117(15) . ?
N2 Li1 2.717(13) . ?
N3 C17 1.367(10) . ?
N3 N4 1.447(8) . ?
N3 Li3 2.044(15) . ?
N4 C25 1.390(9) . ?
N4 Li4 2.088(13) . ?
N5 C33 1.358(9) . ?
N5 N6 1.464(9) . ?
N5 Li1 2.070(14) . ?
N5 Li2 2.707(14) . ?
N6 C41 1.378(9) . ?
N6 Li2 2.063(14) . ?
N7 C49 1.364(9) . ?
N7 N8 1.457(9) . ?
N7 Li2 2.092(14) . ?
N8 C57 1.386(9) . ?
N8 Li4 2.017(16) . ?
C1 C2 1.410(11) . ?
C1 C6 1.427(11) . ?
C2 C3 1.396(12) . ?
C3 C4 1.368(12) . ?
C3 C7 1.491(13) . ?
C4 C5 1.405(13) . ?
C5 C6 1.386(11) . ?
C5 C8 1.534(10) . ?
C8 F4' 1.237(13) . ?
C8 F6' 1.259(13) . ?
C8 F4 1.3099 . ?
C8 F5 1.3099 . ?
C8 F6 1.3100 . ?
C8 F5' 1.457(13) . ?
C9 C14 1.402(11) . ?
C9 C10 1.405(11) . ?
C10 C11 1.390(11) . ?
C11 C12 1.395(15) . ?
C11 C15 1.473(13) . ?
C12 C13 1.369(14) . ?
C13 C14 1.369(11) . ?
C13 C16 1.499(14) . ?
C17 C22 1.403(11) . ?
C17 C18 1.412(11) . ?
C18 C19 1.368(11) . ?
C19 C20 1.388(13) . ?
C19 C23 1.487(14) . ?
C20 C21 1.382(13) . ?
C21 C22 1.382(11) . ?
C21 C24 1.498(13) . ?
C25 C30 1.398(12) . ?
C25 C26 1.403(11) . ?
C26 C27 1.376(12) . ?
C27 C28 1.383(15) . ?
C27 C31 1.550(12) . ?
C28 C29 1.395(14) . ?
C29 C30 1.405(12) . ?
C29 C32 1.503(15) . ?
C31 F19' 1.008(17) . ?
C31 F21 1.3099 . ?
C31 F20 1.3100 . ?
C31 F19 1.3100 . ?
C31 F21' 1.46(2) . ?
C31 F20' 1.587(18) . ?
C33 C38 1.411(11) . ?
C33 C34 1.417(11) . ?
C34 C35 1.387(10) . ?
C35 C36 1.395(13) . ?
C35 C39 1.488(13) . ?
C36 C37 1.398(13) . ?
C37 C38 1.380(11) . ?
C37 C40 1.495(13) . ?
C41 C46 1.391(11) . ?
C41 C42 1.426(12) . ?
C42 C43 1.387(11) . ?
C43 C44 1.380(12) . ?
C43 C47 1.478(13) . ?
C44 C45 1.380(13) . ?
C45 C46 1.417(11) . ?
C45 C48 1.478(12) . ?
C49 C50 1.413(11) . ?
C49 C54 1.441(11) . ?
C50 C51 1.394(12) . ?
C51 C52 1.430(15) . ?
C51 C55 1.569(12) . ?
C52 C53 1.358(13) . ?
C53 C54 1.367(10) . ?
C53 C56 1.523(13) . ?
C55 F37' 0.943(19) . ?
C55 F38 1.3099 . ?
C55 F39 1.3101 . ?
C55 F37 1.3101 . ?
C55 F39' 1.503(15) . ?
C55 F38' 1.586(18) . ?
C57 C62 1.401(11) . ?
C57 C58 1.418(11) . ?
C58 C59 1.372(11) . ?
C59 C60 1.398(12) . ?
C59 C63 1.512(12) . ?
C60 C61 1.393(13) . ?
C61 C62 1.391(11) . ?
C61 C64 1.551(11) . ?
C64 F46' 1.237(14) . ?
C64 F48' 1.261(11) . ?
C64 F47 1.3100 . ?
C64 F48 1.3101 . ?
C64 F46 1.3103 . ?
C64 F47' 1.464(13) . ?
C65 C66 1.483(13) . ?
C67 C68 1.513(14) . ?
O2 C71 1.33(2) . ?
O2 C69' 1.413(12) . ?
O2 C71' 1.482(16) . ?
O2 C69 1.523(16) . ?
O2 Li4 1.916(16) . ?
C69 C70 1.476(16) . ?
C69 Li4 2.77(2) . ?
C71 C72 1.568(17) . ?
C69' C70 1.533(16) . ?
C71' C72 1.422(17) . ?
C71' Li4 2.68(2) . ?
C73 C74 1.453(15) . ?
C75 C76 1.499(14) . ?
C77 C78 1.520(14) . ?
C79 C80 1.512(14) . ?

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
N8 Ce1 N6 105.5(2) . . ?
N8 Ce1 N1 117.4(2) . . ?
N6 Ce1 N1 104.6(2) . . ?
N8 Ce1 N3 104.9(2) . . ?
N6 Ce1 N3 121.0(2) . . ?
N1 Ce1 N3 104.3(2) . . ?
N8 Ce1 N7 34.2(2) . . ?
N6 Ce1 N7 82.66(19) . . ?
N1 Ce1 N7 149.9(2) . . ?
N3 Ce1 N7 96.07(19) . . ?
N8 Ce1 N2 149.7(2) . . ?
N6 Ce1 N2 95.18(19) . . ?
N1 Ce1 N2 33.9(2) . . ?
N3 Ce1 N2 82.16(19) . . ?
N7 Ce1 N2 176.0(2) . . ?
N8 Ce1 N5 93.58(19) . . ?
N6 Ce1 N5 34.2(2) . . ?
N1 Ce1 N5 82.48(19) . . ?
N3 Ce1 N5 153.9(2) . . ?
N7 Ce1 N5 88.85(18) . . ?
N2 Ce1 N5 91.22(18) . . ?
N8 Ce1 N4 81.90(19) . . ?
N6 Ce1 N4 153.2(2) . . ?
N1 Ce1 N4 94.03(19) . . ?
N3 Ce1 N4 33.69(19) . . ?
N7 Ce1 N4 90.83(18) . . ?
N2 Ce1 N4 89.63(18) . . ?
N5 Ce1 N4 172.3(2) . . ?
N8 Ce1 Li1 111.6(3) . . ?
N6 Ce1 Li1 67.1(3) . . ?
N1 Ce1 Li1 41.1(3) . . ?
N3 Ce1 Li1 138.6(3) . . ?
N7 Ce1 Li1 125.1(3) . . ?
N2 Ce1 Li1 56.5(3) . . ?
N5 Ce1 Li1 41.4(3) . . ?
N4 Ce1 Li1 134.9(3) . . ?
N8 Ce1 Li4 40.2(3) . . ?
N6 Ce1 Li4 139.5(3) . . ?
N1 Ce1 Li4 110.9(3) . . ?
N3 Ce1 Li4 68.3(3) . . ?
N7 Ce1 Li4 56.8(3) . . ?
N2 Ce1 Li4 125.2(3) . . ?
N5 Ce1 Li4 133.5(3) . . ?
N4 Ce1 Li4 41.7(3) . . ?
Li1 Ce1 Li4 135.2(4) . . ?
N8 Ce1 Li2 68.7(3) . . ?
N6 Ce1 Li2 41.0(3) . . ?
N1 Ce1 Li2 138.4(3) . . ?
N3 Ce1 Li2 113.9(3) . . ?
N7 Ce1 Li2 41.6(3) . . ?
N2 Ce1 Li2 136.1(3) . . ?
N5 Ce1 Li2 55.9(3) . . ?
N4 Ce1 Li2 127.0(3) . . ?
Li1 Ce1 Li2 97.3(3) . . ?
Li4 Ce1 Li2 98.5(4) . . ?
N8 Ce1 Li3 138.0(3) . . ?
N6 Ce1 Li3 113.1(3) . . ?
N1 Ce1 Li3 68.4(3) . . ?
N3 Ce1 Li3 40.3(3) . . ?
N7 Ce1 Li3 136.1(3) . . ?
N2 Ce1 Li3 41.9(3) . . ?
N5 Ce1 Li3 127.8(3) . . ?
N4 Ce1 Li3 56.2(3) . . ?
Li1 Ce1 Li3 98.4(3) . . ?
Li4 Ce1 Li3 97.9(4) . . ?
Li2 Ce1 Li3 137.1(4) . . ?
C65 O1 C67 111.3(6) . . ?
C65 O1 Li3 132.7(7) . . ?
C67 O1 Li3 115.9(6) . . ?
C75 O3 C73 115.3(7) . . ?
C75 O3 Li1 123.3(8) . . ?
C73 O3 Li1 121.3(8) . . ?
C79 O4 C77 112.1(7) . . ?
C79 O4 Li2 131.0(7) . . ?
C77 O4 Li2 116.8(6) . . ?
C1 N1 N2 114.7(6) . . ?
C1 N1 Li1 134.6(7) . . ?
N2 N1 Li1 100.2(6) . . ?
C1 N1 Ce1 128.8(5) . . ?
N2 N1 Ce1 74.7(3) . . ?
Li1 N1 Ce1 86.7(4) . . ?
C9 N2 N1 114.8(6) . . ?
C9 N2 Li3 112.3(6) . . ?
N1 N2 Li3 127.6(6) . . ?
C9 N2 Ce1 141.5(5) . . ?
N1 N2 Ce1 71.3(3) . . ?
Li3 N2 Ce1 85.7(4) . . ?
C9 N2 Li1 84.0(5) . . ?
N1 N2 Li1 48.0(5) . . ?
Li3 N2 Li1 158.6(5) . . ?
Ce1 N2 Li1 73.1(3) . . ?
C17 N3 N4 115.7(6) . . ?
C17 N3 Li3 134.9(6) . . ?
N4 N3 Li3 101.8(6) . . ?
C17 N3 Ce1 123.9(4) . . ?
N4 N3 Ce1 75.1(3) . . ?
Li3 N3 Ce1 88.4(4) . . ?
C25 N4 N3 113.0(6) . . ?
C25 N4 Li4 114.6(7) . . ?
N3 N4 Li4 127.7(6) . . ?
C25 N4 Ce1 140.8(5) . . ?
N3 N4 Ce1 71.3(3) . . ?
Li4 N4 Ce1 84.8(5) . . ?
C33 N5 N6 113.4(6) . . ?
C33 N5 Li1 116.3(6) . . ?
N6 N5 Li1 123.7(6) . . ?
C33 N5 Ce1 142.2(5) . . ?
N6 N5 Ce1 70.9(3) . . ?
Li1 N5 Ce1 85.1(4) . . ?
C33 N5 Li2 82.0(5) . . ?
N6 N5 Li2 48.9(4) . . ?
Li1 N5 Li2 158.9(5) . . ?
Ce1 N5 Li2 73.8(3) . . ?
C41 N6 N5 113.6(6) . . ?
C41 N6 Li2 136.6(6) . . ?
N5 N6 Li2 98.8(6) . . ?
C41 N6 Ce1 127.3(5) . . ?
N5 N6 Ce1 74.9(3) . . ?
Li2 N6 Ce1 87.5(4) . . ?
C49 N7 N8 113.6(6) . . ?
C49 N7 Li2 114.2(6) . . ?
N8 N7 Li2 127.9(6) . . ?
C49 N7 Ce1 139.7(4) . . ?
N8 N7 Ce1 70.6(3) . . ?
Li2 N7 Ce1 85.7(4) . . ?
C57 N8 N7 114.5(6) . . ?
C57 N8 Li4 133.3(6) . . ?
N7 N8 Li4 102.6(6) . . ?
C57 N8 Ce1 126.8(4) . . ?
N7 N8 Ce1 75.2(3) . . ?
Li4 N8 Ce1 88.5(4) . . ?
N1 C1 C2 117.7(7) . . ?
N1 C1 C6 125.1(7) . . ?
C2 C1 C6 117.2(8) . . ?
C3 C2 C1 120.3(8) . . ?
C4 C3 C2 121.5(8) . . ?
C4 C3 C7 118.6(8) . . ?
C2 C3 C7 119.9(8) . . ?
C3 C4 C5 120.2(8) . . ?
C6 C5 C4 119.1(8) . . ?
C6 C5 C8 118.0(7) . . ?
C4 C5 C8 122.9(7) . . ?
C5 C6 C1 121.8(8) . . ?
F3 C7 F2 109.5(10) . . ?
F3 C7 F1 104.7(9) . . ?
F2 C7 F1 103.0(8) . . ?
F3 C7 C3 116.7(9) . . ?
F2 C7 C3 111.8(8) . . ?
F1 C7 C3 110.0(8) . . ?
F4' C8 F6' 117.9(9) . . ?
F4' C8 F4 32.9(7) . . ?
F6' C8 F4 142.6(9) . . ?
F4' C8 F5 127.1(10) . . ?
F6' C8 F5 66.5(7) . . ?
F4 C8 F5 109.4 . . ?
F4' C8 F6 77.0(7) . . ?
F6' C8 F6 47.2(7) . . ?
F4 C8 F6 109.5 . . ?
F5 C8 F6 109.4 . . ?
F4' C8 F5' 104.8(10) . . ?
F6' C8 F5' 103.6(8) . . ?
F4 C8 F5' 76.8(7) . . ?
F5 C8 F5' 37.6(6) . . ?
F6 C8 F5' 140.1(7) . . ?
F4' C8 C5 115.5(9) . . ?
F6' C8 C5 108.9(9) . . ?
F4 C8 C5 107.0(7) . . ?
F5 C8 C5 110.6(7) . . ?
F6 C8 C5 110.8(6) . . ?
F5' C8 C5 104.2(8) . . ?
N2 C9 C14 120.2(7) . . ?
N2 C9 C10 122.7(7) . . ?
C14 C9 C10 116.9(7) . . ?
C11 C10 C9 121.8(9) . . ?
C10 C11 C12 119.0(8) . . ?
C10 C11 C15 120.5(9) . . ?
C12 C11 C15 120.5(8) . . ?
C13 C12 C11 119.8(8) . . ?
C12 C13 C14 121.3(9) . . ?
C12 C13 C16 119.0(8) . . ?
C14 C13 C16 119.7(9) . . ?
C13 C14 C9 121.2(8) . . ?
F8 C15 F9 106.9(8) . . ?
F8 C15 F7 105.6(9) . . ?
F9 C15 F7 105.6(10) . . ?
F8 C15 C11 113.8(10) . . ?
F9 C15 C11 112.6(9) . . ?
F7 C15 C11 111.8(8) . . ?
F12 C16 F11 106.4(8) . . ?
F12 C16 F10 106.0(8) . . ?
F11 C16 F10 105.5(7) . . ?
F12 C16 C13 114.8(8) . . ?
F11 C16 C13 112.2(8) . . ?
F10 C16 C13 111.3(8) . . ?
N3 C17 C22 124.4(7) . . ?
N3 C17 C18 118.7(7) . . ?
C22 C17 C18 116.8(7) . . ?
C19 C18 C17 121.1(8) . . ?
C18 C19 C20 121.6(9) . . ?
C18 C19 C23 119.5(9) . . ?
C20 C19 C23 118.9(8) . . ?
C21 C20 C19 118.0(8) . . ?
C22 C21 C20 121.3(8) . . ?
C22 C21 C24 118.4(9) . . ?
C20 C21 C24 120.3(8) . . ?
C21 C22 C17 121.1(8) . . ?
F13 C23 F14 105.6(10) . . ?
F13 C23 F15 105.5(9) . . ?
F14 C23 F15 103.8(8) . . ?
F13 C23 C19 115.1(8) . . ?
F14 C23 C19 115.1(9) . . ?
F15 C23 C19 110.6(8) . . ?
F17 C24 F16 107.2(8) . . ?
F17 C24 F18 107.8(8) . . ?
F16 C24 F18 104.3(9) . . ?
F17 C24 C21 112.9(9) . . ?
F16 C24 C21 113.1(7) . . ?
F18 C24 C21 111.0(8) . . ?
N4 C25 C30 119.5(7) . . ?
N4 C25 C26 123.1(8) . . ?
C30 C25 C26 117.4(7) . . ?
C27 C26 C25 121.8(9) . . ?
C26 C27 C28 120.5(9) . . ?
C26 C27 C31 116.3(9) . . ?
C28 C27 C31 122.7(8) . . ?
C27 C28 C29 119.2(8) . . ?
C28 C29 C30 120.1(9) . . ?
C28 C29 C32 118.7(10) . . ?
C30 C29 C32 121.2(10) . . ?
C25 C30 C29 120.7(8) . . ?
F19' C31 F21 128.1(14) . . ?
F19' C31 F20 64.3(11) . . ?
F21 C31 F20 109.5 . . ?
F19' C31 F19 45.3(11) . . ?
F21 C31 F19 109.5 . . ?
F20 C31 F19 109.4 . . ?
F19' C31 F21' 118.6(19) . . ?
F21 C31 F21' 20.4(11) . . ?
F20 C31 F21' 124.6(15) . . ?
F19 C31 F21' 90.3(12) . . ?
F19' C31 C27 125.1(15) . . ?
F21 C31 C27 105.8(10) . . ?
F20 C31 C27 110.4(7) . . ?
F19 C31 C27 112.2(8) . . ?
F21' C31 C27 108.3(13) . . ?
F19' C31 F20' 109.0(11) . . ?
F21 C31 F20' 69.0(9) . . ?
F20 C31 F20' 47.8(8) . . ?
F19 C31 F20' 148.1(8) . . ?
F21' C31 F20' 88.9(11) . . ?
C27 C31 F20' 98.2(9) . . ?
F22 C32 F24 107.1(11) . . ?
F22 C32 F23 107.5(11) . . ?
F24 C32 F23 106.4(10) . . ?
F22 C32 C29 111.7(10) . . ?
F24 C32 C29 112.2(10) . . ?
F23 C32 C29 111.7(11) . . ?
N5 C33 C38 121.5(7) . . ?
N5 C33 C34 122.9(7) . . ?
C38 C33 C34 115.6(7) . . ?
C35 C34 C33 122.2(8) . . ?
C34 C35 C36 121.4(8) . . ?
C34 C35 C39 119.6(9) . . ?
C36 C35 C39 118.9(8) . . ?
C35 C36 C37 116.8(8) . . ?
C38 C37 C36 122.3(8) . . ?
C38 C37 C40 120.0(9) . . ?
C36 C37 C40 117.6(8) . . ?
C37 C38 C33 121.7(8) . . ?
F25 C39 F27 111.2(11) . . ?
F25 C39 F26 99.3(12) . . ?
F27 C39 F26 102.6(10) . . ?
F25 C39 C35 114.9(9) . . ?
F27 C39 C35 115.4(10) . . ?
F26 C39 C35 111.5(9) . . ?
F30 C40 F29 105.0(9) . . ?
F30 C40 F28 105.5(8) . . ?
F29 C40 F28 106.1(7) . . ?
F30 C40 C37 114.5(7) . . ?
F29 C40 C37 112.1(8) . . ?
F28 C40 C37 112.9(8) . . ?
N6 C41 C46 124.5(7) . . ?
N6 C41 C42 118.3(7) . . ?
C46 C41 C42 117.3(7) . . ?
C43 C42 C41 120.7(8) . . ?
C44 C43 C42 121.4(8) . . ?
C44 C43 C47 120.7(8) . . ?
C42 C43 C47 117.8(8) . . ?
C45 C44 C43 119.0(8) . . ?
C44 C45 C46 120.6(8) . . ?
C44 C45 C48 121.1(8) . . ?
C46 C45 C48 118.1(8) . . ?
C41 C46 C45 120.9(8) . . ?
F31 C47 F32 106.6(8) . . ?
F31 C47 F33 106.7(10) . . ?
F32 C47 F33 103.6(8) . . ?
F31 C47 C43 114.2(7) . . ?
F32 C47 C43 112.5(9) . . ?
F33 C47 C43 112.5(7) . . ?
F34 C48 F36 106.0(7) . . ?
F34 C48 F35 107.0(7) . . ?
F36 C48 F35 105.3(8) . . ?
F34 C48 C45 112.8(8) . . ?
F36 C48 C45 114.4(7) . . ?
F35 C48 C45 110.9(7) . . ?
N7 C49 C50 124.0(7) . . ?
N7 C49 C54 119.9(7) . . ?
C50 C49 C54 115.7(7) . . ?
C51 C50 C49 121.6(9) . . ?
C50 C51 C52 121.2(9) . . ?
C50 C51 C55 117.3(9) . . ?
C52 C51 C55 121.4(8) . . ?
C53 C52 C51 116.3(8) . . ?
C52 C53 C54 124.5(9) . . ?
C52 C53 C56 116.3(8) . . ?
C54 C53 C56 119.3(8) . . ?
C53 C54 C49 120.7(8) . . ?
F37' C55 F38 127.5(17) . . ?
F37' C55 F39 64.5(13) . . ?
F38 C55 F39 109.4 . . ?
F37' C55 F37 45.1(13) . . ?
F38 C55 F37 109.5 . . ?
F39 C55 F37 109.5 . . ?
F37' C55 F39' 120.2(13) . . ?
F38 C55 F39' 46.4(8) . . ?
F39 C55 F39' 67.5(8) . . ?
F37 C55 F39' 142.8(9) . . ?
F37' C55 C51 125.9(17) . . ?
F38 C55 C51 105.7(8) . . ?
F39 C55 C51 109.9(7) . . ?
F37 C55 C51 112.8(7) . . ?
F39' C55 C51 102.3(9) . . ?
F37' C55 F38' 113.0(15) . . ?
F38 C55 F38' 41.2(7) . . ?
F39 C55 F38' 144.4(8) . . ?
F37 C55 F38' 75.0(9) . . ?
F39' C55 F38' 87.6(9) . . ?
C51 C55 F38' 99.7(9) . . ?
F42 C56 F41 107.9(8) . . ?
F42 C56 F40 107.7(9) . . ?
F41 C56 F40 105.0(7) . . ?
F42 C56 C53 113.0(7) . . ?
F41 C56 C53 112.5(8) . . ?
F40 C56 C53 110.4(8) . . ?
N8 C57 C62 125.5(7) . . ?
N8 C57 C58 117.2(7) . . ?
C62 C57 C58 117.3(7) . . ?
C59 C58 C57 121.5(8) . . ?
C58 C59 C60 120.4(8) . . ?
C58 C59 C63 118.5(8) . . ?
C60 C59 C63 121.0(8) . . ?
C61 C60 C59 119.2(8) . . ?
C62 C61 C60 120.3(8) . . ?
C62 C61 C64 119.8(8) . . ?
C60 C61 C64 119.6(7) . . ?
C61 C62 C57 121.2(8) . . ?
F44 C63 F43 108.2(8) . . ?
F44 C63 F45 108.1(6) . . ?
F43 C63 F45 105.1(7) . . ?
F44 C63 C59 111.4(7) . . ?
F43 C63 C59 110.7(7) . . ?
F45 C63 C59 113.0(8) . . ?
F46' C64 F48' 117.7(9) . . ?
F46' C64 F47 77.6(7) . . ?
F48' C64 F47 48.6(7) . . ?
F46' C64 F48 133.3(12) . . ?
F48' C64 F48 62.3(7) . . ?
F47 C64 F48 109.4 . . ?
F46' C64 F46 34.0(8) . . ?
F48' C64 F46 135.5(9) . . ?
F47 C64 F46 109.5 . . ?
F48 C64 F46 109.4 . . ?
F46' C64 F47' 104.4(9) . . ?
F48' C64 F47' 103.2(8) . . ?
F47 C64 F47' 142.9(7) . . ?
F48 C64 F47' 42.6(7) . . ?
F46 C64 F47' 72.0(7) . . ?
F46' C64 C61 112.8(10) . . ?
F48' C64 C61 112.9(9) . . ?
F47 C64 C61 109.4(8) . . ?
F48 C64 C61 108.0(8) . . ?
F46 C64 C61 111.1(8) . . ?
F47' C64 C61 103.9(7) . . ?
O1 C65 C66 108.7(7) . . ?
O1 C67 C68 112.3(8) . . ?
C71 O2 C69' 62.4(12) . . ?
C71 O2 C71' 50.8(13) . . ?
C69' O2 C71' 110.5(13) . . ?
C71 O2 C69 112.1(13) . . ?
C69' O2 C69 59.7(13) . . ?
C71' O2 C69 130.7(13) . . ?
C71 O2 Li4 141.1(11) . . ?
C69' O2 Li4 143.5(10) . . ?
C71' O2 Li4 103.4(11) . . ?
C69 O2 Li4 106.8(11) . . ?
C70 C69 O2 108.0(13) . . ?
C70 C69 Li4 113.4(12) . . ?
O2 C69 Li4 41.5(7) . . ?
O2 C71 C72 112.3(16) . . ?
O2 C69' C70 110.9(13) . . ?
C72 C71' O2 112.0(15) . . ?
C72 C71' Li4 109.9(13) . . ?
O2 C71' Li4 44.1(7) . . ?
C69 C70 C69' 58.2(12) . . ?
C71' C72 C71 47.6(13) . . ?
O3 C73 C74 113.5(9) . . ?
O3 C75 C76 113.4(8) . . ?
O4 C77 C78 112.3(8) . . ?
O4 C79 C80 108.5(8) . . ?
O3 Li1 N1 125.4(8) . . ?
O3 Li1 N5 123.4(7) . . ?
N1 Li1 N5 105.6(6) . . ?
O3 Li1 N2 140.0(6) . . ?
N1 Li1 N2 31.8(3) . . ?
N5 Li1 N2 96.3(5) . . ?
O3 Li1 Ce1 161.0(8) . . ?
N1 Li1 Ce1 52.2(3) . . ?
N5 Li1 Ce1 53.5(3) . . ?
N2 Li1 Ce1 50.4(2) . . ?
O4 Li2 N6 121.1(7) . . ?
O4 Li2 N7 127.9(7) . . ?
N6 Li2 N7 104.1(6) . . ?
O4 Li2 N5 138.9(7) . . ?
N6 Li2 N5 32.3(3) . . ?
N7 Li2 N5 93.2(5) . . ?
O4 Li2 Ce1 155.9(7) . . ?
N6 Li2 Ce1 51.5(3) . . ?
N7 Li2 Ce1 52.7(3) . . ?
N5 Li2 Ce1 50.3(3) . . ?
O1 Li3 N3 121.7(8) . . ?
O1 Li3 N2 126.2(7) . . ?
N3 Li3 N2 103.7(6) . . ?
O1 Li3 Ce1 153.2(7) . . ?
N3 Li3 Ce1 51.4(3) . . ?
N2 Li3 Ce1 52.4(3) . . ?
O2 Li4 N8 126.5(8) . . ?
O2 Li4 N4 123.3(8) . . ?
N8 Li4 N4 104.8(6) . . ?
O2 Li4 C71' 32.6(5) . . ?
N8 Li4 C71' 140.6(7) . . ?
N4 Li4 C71' 113.2(8) . . ?
O2 Li4 C69 31.8(5) . . ?
N8 Li4 C69 95.2(7) . . ?
N4 Li4 C69 142.7(9) . . ?
C71' Li4 C69 60.1(7) . . ?
O2 Li4 Ce1 159.8(7) . . ?
N8 Li4 Ce1 51.4(3) . . ?
N4 Li4 Ce1 53.4(3) . . ?
C71' Li4 Ce1 163.6(7) . . ?
C69 Li4 Ce1 136.0(7) . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        27.59
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         2.402
_refine_diff_density_min         -3.994
_refine_diff_density_rms         0.149

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.000 1016 351 ' '
2 -0.006 0.244 0.231 11 1 ' '
3 0.006 0.756 0.769 11 2 ' '
4 0.500 1.000 0.500 1016 350 ' '
5 0.494 0.256 0.731 11 1 ' '
6 0.506 0.744 0.269 11 2 ' '
