# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2013

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_twin51

_audit_creation_method           SHELXL-97

_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C59 H71 Ce N7 O8'
_chemical_formula_weight         1146.35

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'
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                   11.1132(9)
_cell_length_b                   16.0672(13)
_cell_length_c                   17.0331(14)
_cell_angle_alpha                77.983(5)
_cell_angle_beta                 76.940(5)
_cell_angle_gamma                74.647(4)
_cell_volume                     2821.1(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(1)
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06

_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1192
_exptl_absorpt_coefficient_mu    0.866
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2007)'
_exptl_absorpt_correction_T_min  0.6895
_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            83463
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_av_sigmaI/netI    0.0477
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.67
_diffrn_reflns_theta_max         27.57
_reflns_number_total             13155
_reflns_number_gt                11905
_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/[\s^2^(Fo^2^)+(0.0632P)^2^+6.5945P] where P=(Fo^2^+2Fc^2^)/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         13155
_refine_ls_number_parameters     690
_refine_ls_number_restraints     660
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0488
_refine_ls_wR_factor_ref         0.1316
_refine_ls_wR_factor_gt          0.1213
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_restrained_S_all      1.124
_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 0.47801(2) 0.253743(17) 0.251547(16) 0.01357(7) Uani 1 1 d U . .
O1 O 0.3432(3) 0.3868(2) 0.25810(19) 0.0198(7) Uani 1 1 d U . .
O2 O 0.3177(3) 0.2650(2) 0.3746(2) 0.0224(7) Uani 1 1 d U . .
O3 O 0.4007(3) 0.1352(2) 0.25841(18) 0.0193(6) Uani 1 1 d U . .
O4 O 0.3642(3) 0.26065(19) 0.14484(19) 0.0178(6) Uani 1 1 d U . .
O5 O 0.5900(3) 0.3353(2) 0.15127(18) 0.0158(6) Uani 1 1 d U . .
O6 O 0.6369(3) 0.1728(2) 0.1531(2) 0.0201(6) Uani 1 1 d U . .
O7 O 0.5969(3) 0.1550(2) 0.33539(19) 0.0211(7) Uani 1 1 d U . .
O8 O 0.5626(3) 0.3143(2) 0.3417(2) 0.0227(7) Uani 1 1 d U . .
N1 N 0.2654(4) 0.4066(3) 0.3306(2) 0.0207(8) Uani 1 1 d U . .
N2 N 0.3626(4) 0.1219(2) 0.1912(2) 0.0183(7) Uani 1 1 d U . .
N3 N 0.6706(3) 0.3004(2) 0.0855(2) 0.0142(7) Uani 1 1 d U . .
N4 N 0.6316(4) 0.1781(3) 0.3986(2) 0.0249(9) Uani 1 1 d U . .
C1 C 0.2108(5) 0.4980(3) 0.3251(3) 0.0211(9) Uani 1 1 d U . .
C2 C 0.2781(5) 0.5523(3) 0.3411(3) 0.0258(10) Uani 1 1 d U . .
H2 H 0.3533 0.5284 0.3610 0.034 Uiso 1 1 calc R . .
C3 C 0.2325(5) 0.6425(3) 0.3274(3) 0.0297(11) Uani 1 1 d U . .
H3 H 0.2784 0.6791 0.3366 0.039 Uiso 1 1 calc R . .
C4 C 0.1178(5) 0.6780(3) 0.2996(3) 0.0294(11) Uani 1 1 d U . .
H4 H 0.0863 0.7382 0.2912 0.039 Uiso 1 1 calc R . .
C5 C 0.0517(5) 0.6236(4) 0.2847(4) 0.0319(12) Uani 1 1 d U . .
H5 H -0.0247 0.6472 0.2662 0.042 Uiso 1 1 calc R . .
C6 C 0.0980(5) 0.5335(3) 0.2969(3) 0.0286(11) Uani 1 1 d U . .
H6 H 0.0531 0.4972 0.2861 0.038 Uiso 1 1 calc R . .
C7 C 0.2569(5) 0.3387(3) 0.3901(3) 0.0258(10) Uani 1 1 d U . .
C8 C 0.1723(5) 0.3486(3) 0.4738(3) 0.0310(11) Uani 1 1 d U . .
C9 C 0.2053(8) 0.4097(7) 0.5158(4) 0.069(2) Uani 1 1 d U . .
H9a H 0.1742 0.4689 0.4914 0.103 Uiso 1 1 calc R . .
H9b H 0.2958 0.3982 0.5106 0.103 Uiso 1 1 calc R . .
H9c H 0.1673 0.4016 0.5725 0.103 Uiso 1 1 calc R . .
C10 C 0.0345(7) 0.3784(7) 0.4649(4) 0.072(3) Uani 1 1 d U . .
H10a H -0.0169 0.3912 0.5163 0.108 Uiso 1 1 calc R . .
H10b H 0.0094 0.3330 0.4483 0.108 Uiso 1 1 calc R . .
H10c H 0.0235 0.4300 0.4246 0.108 Uiso 1 1 calc R . .
C11 C 0.1962(14) 0.2592(6) 0.5276(6) 0.143(6) Uani 1 1 d U . .
H11a H 0.2813 0.2443 0.5379 0.215 Uiso 1 1 calc R . .
H11b H 0.1848 0.2160 0.5003 0.215 Uiso 1 1 calc R . .
H11c H 0.1374 0.2612 0.5784 0.215 Uiso 1 1 calc R . .
C12 C 0.3556(5) 0.0324(3) 0.1983(3) 0.0233(10) Uani 1 1 d U . .
C13 C 0.2413(6) 0.0086(4) 0.2289(4) 0.0441(15) Uani 1 1 d U . .
H13 H 0.1670 0.0503 0.2418 0.059 Uiso 1 1 calc R . .
C14 C 0.2407(8) -0.0803(4) 0.2397(5) 0.059(2) Uani 1 1 d U . .
H14 H 0.1646 -0.0978 0.2594 0.078 Uiso 1 1 calc R . .
C15 C 0.3499(7) -0.1411(4) 0.2219(4) 0.0451(16) Uani 1 1 d U . .
H15 H 0.3476 -0.1996 0.2286 0.060 Uiso 1 1 calc R . .
C16 C 0.4647(8) -0.1165(4) 0.1938(4) 0.0474(16) Uani 1 1 d U . .
H16 H 0.5396 -0.1585 0.1836 0.063 Uiso 1 1 calc R . .
C17 C 0.4668(6) -0.0288(3) 0.1811(3) 0.0343(12) Uani 1 1 d U . .
H17 H 0.5429 -0.0114 0.1611 0.046 Uiso 1 1 calc R . .
C18 C 0.3449(4) 0.1906(3) 0.1328(3) 0.0179(8) Uani 1 1 d U . .
C19 C 0.3025(5) 0.1932(3) 0.0524(3) 0.0229(10) Uani 1 1 d U . .
C20 C 0.4004(5) 0.2326(4) -0.0160(3) 0.0350(13) Uani 1 1 d U . .
H20a H 0.4826 0.1936 -0.0173 0.053 Uiso 1 1 calc R . .
H20b H 0.4039 0.2881 -0.0052 0.053 Uiso 1 1 calc R . .
H20c H 0.3749 0.2403 -0.0678 0.053 Uiso 1 1 calc R . .
C21 C 0.1729(5) 0.2581(4) 0.0540(3) 0.0275(10) Uani 1 1 d U . .
H21a H 0.1469 0.2661 0.0023 0.041 Uiso 1 1 calc R . .
H21b H 0.1794 0.3132 0.0642 0.041 Uiso 1 1 calc R . .
H21c H 0.1113 0.2355 0.0965 0.041 Uiso 1 1 calc R . .
C22 C 0.2941(9) 0.1075(4) 0.0325(4) 0.058(2) Uani 1 1 d U . .
H22a H 0.3737 0.0660 0.0349 0.087 Uiso 1 1 calc R . .
H22b H 0.2752 0.1168 -0.0213 0.087 Uiso 1 1 calc R . .
H22c H 0.2282 0.0855 0.0714 0.087 Uiso 1 1 calc R . .
C23 C 0.7139(4) 0.3664(3) 0.0223(3) 0.0165(8) Uani 1 1 d U . .
C24 C 0.6299(5) 0.4175(3) -0.0273(3) 0.0231(10) Uani 1 1 d U . .
H24 H 0.5502 0.4064 -0.0219 0.031 Uiso 1 1 calc R . .
C25 C 0.6663(5) 0.4856(3) -0.0856(3) 0.0307(11) Uani 1 1 d U . .
H25 H 0.6114 0.5200 -0.1197 0.041 Uiso 1 1 calc R . .
C26 C 0.7848(6) 0.5017(4) -0.0920(3) 0.0339(12) Uani 1 1 d U . .
H26 H 0.8090 0.5473 -0.1305 0.045 Uiso 1 1 calc R . .
C27 C 0.8675(5) 0.4506(4) -0.0419(3) 0.0312(11) Uani 1 1 d U . .
H27 H 0.9471 0.4619 -0.0473 0.041 Uiso 1 1 calc R . .
C28 C 0.8323(5) 0.3822(3) 0.0167(3) 0.0215(9) Uani 1 1 d U . .
H28 H 0.8871 0.3481 0.0511 0.029 Uiso 1 1 calc R . .
C29 C 0.6903(4) 0.2150(3) 0.0892(3) 0.0151(8) Uani 1 1 d U . .
C30 C 0.7795(4) 0.1648(3) 0.0227(3) 0.0187(8) Uani 1 1 d U . .
C31 C 0.9156(4) 0.1463(3) 0.0394(3) 0.0240(10) Uani 1 1 d U . .
H31a H 0.9414 0.2004 0.0313 0.036 Uiso 1 1 calc R . .
H31b H 0.9723 0.1092 0.0027 0.036 Uiso 1 1 calc R . .
H31c H 0.9177 0.1178 0.0947 0.036 Uiso 1 1 calc R . .
C32 C 0.7746(5) 0.2125(3) -0.0652(3) 0.0273(10) Uani 1 1 d U . .
H32a H 0.6878 0.2365 -0.0713 0.041 Uiso 1 1 calc R . .
H32b H 0.8144 0.1720 -0.1028 0.041 Uiso 1 1 calc R . .
H32c H 0.8186 0.2589 -0.0764 0.041 Uiso 1 1 calc R . .
C33 C 0.7426(5) 0.0770(3) 0.0322(3) 0.0268(10) Uani 1 1 d U . .
H33a H 0.7517 0.0446 0.0855 0.040 Uiso 1 1 calc R . .
H33b H 0.7969 0.0440 -0.0086 0.040 Uiso 1 1 calc R . .
H33c H 0.6560 0.0875 0.0255 0.040 Uiso 1 1 calc R . .
C34 C 0.6771(5) 0.1027(4) 0.4561(3) 0.0276(11) Uani 1 1 d U . .
C35 C 0.8030(5) 0.0592(4) 0.4442(3) 0.0345(12) Uani 1 1 d U . .
H35 H 0.8617 0.0810 0.4022 0.046 Uiso 1 1 calc R . .
C36 C 0.8404(6) -0.0175(4) 0.4961(4) 0.0470(16) Uani 1 1 d U . .
H36 H 0.9247 -0.0482 0.4890 0.062 Uiso 1 1 calc R . .
C37 C 0.7518(7) -0.0484(5) 0.5585(4) 0.060(2) Uani 1 1 d U . .
H37 H 0.7774 -0.0998 0.5935 0.080 Uiso 1 1 calc R . .
C38 C 0.6269(8) -0.0045(6) 0.5696(4) 0.070(3) Uani 1 1 d U . .
H38 H 0.5681 -0.0254 0.6121 0.093 Uiso 1 1 calc R . .
C39 C 0.5898(7) 0.0702(5) 0.5175(4) 0.0541(19) Uani 1 1 d U . .
H39 H 0.5048 0.0995 0.5236 0.072 Uiso 1 1 calc R . .
C40 C 0.6131(5) 0.2622(4) 0.3993(3) 0.0264(10) Uani 1 1 d U . .
C41 C 0.6484(6) 0.2998(5) 0.4650(4) 0.0407(14) Uani 1 1 d U . .
C42 C 0.5671(7) 0.2722(8) 0.5487(5) 0.085(3) Uani 1 1 d U . .
H42a H 0.5754 0.3040 0.5882 0.128 Uiso 1 1 calc R . .
H42b H 0.5958 0.2106 0.5662 0.128 Uiso 1 1 calc R . .
H42c H 0.4797 0.2847 0.5432 0.128 Uiso 1 1 calc R . .
C43 C 0.7873(6) 0.2628(6) 0.4731(4) 0.0536(18) Uani 1 1 d U . .
H43a H 0.8400 0.2681 0.4201 0.080 Uiso 1 1 calc R . .
H43b H 0.7992 0.2023 0.4973 0.080 Uiso 1 1 calc R . .
H43c H 0.8101 0.2947 0.5071 0.080 Uiso 1 1 calc R . .
C44 C 0.6232(15) 0.3965(6) 0.4416(8) 0.135(5) Uani 1 1 d U . .
H44a H 0.6470 0.4213 0.4808 0.202 Uiso 1 1 calc R . .
H44b H 0.5345 0.4194 0.4403 0.202 Uiso 1 1 calc R . .
H44c H 0.6719 0.4111 0.3886 0.202 Uiso 1 1 calc R . .
N5 N 0.9856(4) 0.1826(3) 0.2750(3) 0.0272(9) Uani 1 1 d U . .
C45 C 0.8777(5) 0.2304(3) 0.2505(3) 0.0276(11) Uani 1 1 d U . .
H45 H 0.8177 0.2009 0.2474 0.037 Uiso 1 1 calc R . .
C46 C 0.8501(5) 0.3198(3) 0.2297(3) 0.0258(10) Uani 1 1 d U . .
H46 H 0.7727 0.3501 0.2150 0.034 Uiso 1 1 calc R . .
C47 C 0.9414(5) 0.3635(3) 0.2314(3) 0.0276(10) Uani 1 1 d U . .
H47 H 0.9267 0.4240 0.2171 0.037 Uiso 1 1 calc R . .
C48 C 1.0550(5) 0.3160(3) 0.2547(3) 0.0241(10) Uani 1 1 d U . .
H48 H 1.1182 0.3438 0.2554 0.032 Uiso 1 1 calc R . .
C49 C 1.0724(5) 0.2264(3) 0.2767(3) 0.0244(10) Uani 1 1 d U . .
H49 H 1.1479 0.1949 0.2936 0.032 Uiso 1 1 calc R . .
N6 N 0.7911(7) -0.1782(5) 0.2387(5) 0.077(2) Uani 1 1 d U . .
C50 C 0.7152(7) -0.1244(6) 0.2895(5) 0.066(2) Uani 1 1 d U . .
H50 H 0.6436 -0.1410 0.3223 0.088 Uiso 1 1 calc R . .
C51 C 0.7375(7) -0.0464(5) 0.2955(5) 0.0567(18) Uani 1 1 d U . .
H51 H 0.6816 -0.0096 0.3299 0.075 Uiso 1 1 calc R . .
C52 C 0.8433(10) -0.0252(5) 0.2496(5) 0.068(2) Uani 1 1 d U . .
H52 H 0.8626 0.0264 0.2536 0.090 Uiso 1 1 calc R . .
C53 C 0.9237(8) -0.0781(5) 0.1969(4) 0.0513(16) Uani 1 1 d U . .
H53 H 0.9971 -0.0631 0.1651 0.068 Uiso 1 1 calc R . .
C54 C 0.8927(6) -0.1528(4) 0.1925(4) 0.0417(14) Uani 1 1 d U . .
H54 H 0.9450 -0.1881 0.1555 0.056 Uiso 1 1 calc R . .
N7 N 0.7596(7) 0.6306(4) 0.1896(4) 0.0576(16) Uani 1 1 d U . .
C55 C 0.7527(6) 0.5794(4) 0.1355(3) 0.0366(12) Uani 1 1 d U . .
H55 H 0.8108 0.5768 0.0868 0.049 Uiso 1 1 calc R . .
C56 C 0.6610(6) 0.5330(3) 0.1532(4) 0.0333(12) Uani 1 1 d U . .
H56 H 0.6558 0.4990 0.1166 0.044 Uiso 1 1 calc R . .
C57 C 0.5787(8) 0.5367(6) 0.2237(5) 0.069(3) Uani 1 1 d U . .
H57 H 0.5170 0.5043 0.2355 0.091 Uiso 1 1 calc R . .
C58 C 0.5818(9) 0.5860(6) 0.2786(5) 0.072(3) Uani 1 1 d U . .
H58 H 0.5238 0.5877 0.3274 0.096 Uiso 1 1 calc R . .
C59 C 0.6714(9) 0.6320(5) 0.2599(5) 0.059(2) Uani 1 1 d U . .
H59 H 0.6737 0.6668 0.2966 0.079 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ce1 0.01433(12) 0.01728(11) 0.01125(10) -0.00200(7) -0.00512(9) -0.00514(9)
O1 0.0191(17) 0.0253(15) 0.0137(14) -0.0047(12) -0.0016(12) -0.0026(12)
O2 0.0232(18) 0.0227(15) 0.0198(16) -0.0050(12) 0.0031(13) -0.0071(13)
O3 0.0292(19) 0.0214(15) 0.0135(15) -0.0004(11) -0.0117(13) -0.0114(13)
O4 0.0241(17) 0.0138(14) 0.0194(15) -0.0005(11) -0.0113(13) -0.0065(12)
O5 0.0126(15) 0.0192(14) 0.0166(15) -0.0047(11) -0.0016(11) -0.0048(11)
O6 0.0240(17) 0.0144(14) 0.0215(16) -0.0002(12) -0.0053(13) -0.0052(12)
O7 0.0260(18) 0.0243(16) 0.0183(16) 0.0029(12) -0.0177(13) -0.0080(13)
O8 0.0223(18) 0.0300(17) 0.0193(16) -0.0059(13) -0.0081(13) -0.0067(14)
N1 0.016(2) 0.0272(19) 0.0171(18) -0.0062(14) -0.0001(14) -0.0022(15)
N2 0.023(2) 0.0182(17) 0.0170(18) -0.0005(14) -0.0096(15) -0.0075(15)
N3 0.0122(18) 0.0191(16) 0.0110(16) -0.0026(13) -0.0009(13) -0.0039(13)
N4 0.028(2) 0.039(2) 0.0134(18) -0.0004(16) -0.0126(16) -0.0130(18)
C1 0.018(2) 0.024(2) 0.020(2) -0.0093(17) 0.0008(17) -0.0027(17)
C2 0.024(3) 0.033(2) 0.023(2) -0.0104(19) -0.0048(19) -0.005(2)
C3 0.036(3) 0.032(2) 0.028(3) -0.011(2) -0.002(2) -0.018(2)
C4 0.032(3) 0.022(2) 0.032(3) -0.008(2) 0.001(2) -0.006(2)
C5 0.019(3) 0.029(3) 0.047(3) -0.016(2) -0.006(2) 0.004(2)
C6 0.023(3) 0.028(2) 0.038(3) -0.013(2) -0.005(2) -0.0063(19)
C7 0.026(3) 0.030(2) 0.021(2) -0.0071(18) 0.0010(18) -0.0072(19)
C8 0.031(3) 0.030(3) 0.022(2) -0.0051(19) 0.010(2) -0.001(2)
C9 0.061(5) 0.136(7) 0.030(3) -0.041(4) 0.016(3) -0.055(5)
C10 0.035(3) 0.167(9) 0.030(3) -0.029(4) 0.010(3) -0.053(4)
C11 0.202(12) 0.048(4) 0.068(6) 0.018(4) 0.094(7) 0.041(6)
C12 0.033(3) 0.020(2) 0.024(2) -0.0019(17) -0.014(2) -0.0119(18)
C13 0.037(3) 0.029(3) 0.073(4) 0.003(3) -0.023(3) -0.017(2)
C14 0.061(4) 0.038(3) 0.092(6) 0.013(3) -0.036(4) -0.036(3)
C15 0.087(5) 0.020(2) 0.043(3) 0.004(2) -0.033(3) -0.025(3)
C16 0.080(5) 0.023(3) 0.033(3) -0.011(2) 0.000(3) -0.005(3)
C17 0.050(3) 0.023(2) 0.027(3) -0.008(2) 0.005(2) -0.010(2)
C18 0.023(2) 0.019(2) 0.015(2) -0.0037(16) -0.0072(17) -0.0055(17)
C19 0.028(3) 0.025(2) 0.022(2) -0.0046(18) -0.0167(19) -0.0061(19)
C20 0.023(3) 0.060(4) 0.021(2) -0.005(2) -0.007(2) -0.007(2)
C21 0.019(2) 0.044(3) 0.022(2) 0.001(2) -0.0091(19) -0.012(2)
C22 0.118(7) 0.030(3) 0.048(4) -0.003(3) -0.056(4) -0.019(3)
C23 0.017(2) 0.0156(19) 0.016(2) -0.0031(15) 0.0004(16) -0.0063(16)
C24 0.020(2) 0.026(2) 0.022(2) 0.0017(18) -0.0046(18) -0.0069(18)
C25 0.032(3) 0.031(3) 0.024(2) 0.005(2) -0.004(2) -0.007(2)
C26 0.040(3) 0.031(3) 0.029(3) 0.004(2) 0.002(2) -0.017(2)
C27 0.029(3) 0.039(3) 0.031(3) -0.006(2) 0.002(2) -0.022(2)
C28 0.020(2) 0.025(2) 0.022(2) -0.0068(18) -0.0046(18) -0.0067(18)
C29 0.0087(19) 0.0220(19) 0.0171(19) -0.0040(15) -0.0063(15) -0.0037(15)
C30 0.015(2) 0.021(2) 0.023(2) -0.0097(17) -0.0040(17) -0.0041(17)
C31 0.011(2) 0.029(2) 0.034(3) -0.013(2) -0.0044(19) -0.0017(18)
C32 0.032(3) 0.035(3) 0.018(2) -0.0111(18) -0.007(2) -0.004(2)
C33 0.019(2) 0.024(2) 0.041(3) -0.017(2) -0.002(2) -0.0043(19)
C34 0.026(3) 0.044(3) 0.015(2) 0.009(2) -0.0146(19) -0.013(2)
C35 0.028(3) 0.047(3) 0.032(3) 0.006(2) -0.015(2) -0.014(2)
C36 0.034(3) 0.055(4) 0.050(4) 0.011(3) -0.028(3) -0.004(3)
C37 0.062(4) 0.073(5) 0.045(4) 0.031(4) -0.033(3) -0.025(4)
C38 0.058(4) 0.099(6) 0.037(4) 0.041(4) -0.012(3) -0.028(4)
C39 0.031(3) 0.088(5) 0.031(3) 0.022(3) -0.010(3) -0.015(3)
C40 0.023(3) 0.039(3) 0.022(2) -0.007(2) -0.0052(19) -0.014(2)
C41 0.037(3) 0.063(4) 0.035(3) -0.024(3) -0.020(2) -0.009(3)
C42 0.029(4) 0.202(10) 0.054(4) -0.077(5) 0.007(3) -0.043(5)
C43 0.027(3) 0.107(6) 0.046(4) -0.037(4) -0.001(3) -0.034(3)
C44 0.253(15) 0.057(5) 0.147(9) -0.043(5) -0.150(10) -0.007(6)
N5 0.020(2) 0.036(2) 0.023(2) 0.0018(17) -0.0017(16) -0.0089(17)
C45 0.024(2) 0.039(3) 0.030(2) -0.007(2) -0.007(2) -0.020(2)
C46 0.017(2) 0.038(3) 0.025(2) -0.005(2) -0.0090(19) -0.007(2)
C47 0.030(3) 0.029(2) 0.028(2) 0.0007(19) -0.013(2) -0.011(2)
C48 0.019(2) 0.036(3) 0.020(2) -0.0025(19) -0.0072(18) -0.009(2)
C49 0.022(2) 0.033(2) 0.019(2) 0.0038(18) -0.0093(18) -0.0075(19)
N6 0.079(5) 0.076(5) 0.091(5) -0.050(4) 0.022(4) -0.047(4)
C50 0.046(4) 0.100(6) 0.069(5) -0.046(4) 0.009(3) -0.035(4)
C51 0.051(4) 0.052(4) 0.065(5) -0.028(3) -0.024(3) 0.017(3)
C52 0.125(7) 0.034(3) 0.052(4) 0.001(3) -0.019(4) -0.035(4)
C53 0.062(5) 0.056(4) 0.040(4) 0.004(3) -0.010(3) -0.028(3)
C54 0.039(3) 0.033(3) 0.049(4) -0.007(3) -0.008(3) -0.001(2)
N7 0.084(4) 0.053(3) 0.052(3) 0.008(3) -0.034(3) -0.039(3)
C55 0.045(3) 0.038(3) 0.029(3) 0.000(2) -0.011(2) -0.013(2)
C56 0.037(3) 0.024(2) 0.042(3) -0.012(2) -0.013(2) -0.003(2)
C57 0.058(5) 0.082(5) 0.087(6) -0.056(5) 0.019(4) -0.047(4)
C58 0.088(6) 0.083(6) 0.065(5) -0.051(5) 0.023(4) -0.052(5)
C59 0.096(6) 0.055(4) 0.047(4) -0.020(3) -0.019(4) -0.034(4)

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 O7 2.259(3) . ?
Ce1 O3 2.260(3) . ?
Ce1 O5 2.270(3) . ?
Ce1 O1 2.270(3) . ?
Ce1 O4 2.407(3) . ?
Ce1 O2 2.429(3) . ?
Ce1 O8 2.439(3) . ?
Ce1 O6 2.444(3) . ?
O1 N1 1.382(5) . ?
O2 C7 1.246(6) . ?
O3 N2 1.380(4) . ?
O4 C18 1.264(5) . ?
O5 N3 1.384(5) . ?
O6 C29 1.269(5) . ?
O7 N4 1.369(5) . ?
O8 C40 1.279(6) . ?
N1 C7 1.334(6) . ?
N1 C1 1.425(6) . ?
N2 C18 1.328(6) . ?
N2 C12 1.440(6) . ?
N3 C29 1.320(6) . ?
N3 C23 1.441(5) . ?
N4 C40 1.314(7) . ?
N4 C34 1.445(6) . ?
C1 C6 1.381(7) . ?
C1 C2 1.390(7) . ?
C2 C3 1.391(7) . ?
C3 C4 1.397(8) . ?
C4 C5 1.373(8) . ?
C5 C6 1.390(7) . ?
C7 C8 1.533(7) . ?
C8 C9 1.488(9) . ?
C8 C10 1.511(10) . ?
C8 C11 1.528(9) . ?
C12 C17 1.375(8) . ?
C12 C13 1.380(8) . ?
C13 C14 1.404(8) . ?
C14 C15 1.360(11) . ?
C15 C16 1.387(11) . ?
C16 C17 1.387(8) . ?
C18 C19 1.534(6) . ?
C19 C22 1.516(7) . ?
C19 C21 1.536(7) . ?
C19 C20 1.558(8) . ?
C23 C28 1.384(6) . ?
C23 C24 1.385(6) . ?
C24 C25 1.396(7) . ?
C25 C26 1.384(8) . ?
C26 C27 1.382(8) . ?
C27 C28 1.397(7) . ?
C29 C30 1.539(6) . ?
C30 C33 1.539(6) . ?
C30 C32 1.539(6) . ?
C30 C31 1.542(6) . ?
C34 C39 1.376(8) . ?
C34 C35 1.379(8) . ?
C35 C36 1.383(8) . ?
C36 C37 1.383(10) . ?
C37 C38 1.371(11) . ?
C38 C39 1.362(9) . ?
C40 C41 1.541(7) . ?
C41 C44 1.487(12) . ?
C41 C43 1.528(9) . ?
C41 C42 1.552(10) . ?
N5 C45 1.344(7) . ?
N5 C49 1.345(7) . ?
C45 C46 1.374(8) . ?
C46 C47 1.386(7) . ?
C47 C48 1.387(7) . ?
C48 C49 1.382(7) . ?
N6 C54 1.330(9) . ?
N6 C50 1.342(10) . ?
C50 C51 1.369(11) . ?
C51 C52 1.339(12) . ?
C52 C53 1.371(11) . ?
C53 C54 1.354(10) . ?
N7 C59 1.365(10) . ?
N7 C55 1.383(8) . ?
C55 C56 1.363(8) . ?
C56 C57 1.337(10) . ?
C57 C58 1.358(10) . ?
C58 C59 1.338(11) . ?

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
O7 Ce1 O3 79.84(11) . . ?
O7 Ce1 O5 114.09(11) . . ?
O3 Ce1 O5 134.81(11) . . ?
O7 Ce1 O1 135.95(12) . . ?
O3 Ce1 O1 119.87(12) . . ?
O5 Ce1 O1 80.95(11) . . ?
O7 Ce1 O4 140.41(11) . . ?
O3 Ce1 O4 64.78(10) . . ?
O5 Ce1 O4 82.47(11) . . ?
O1 Ce1 O4 80.03(11) . . ?
O7 Ce1 O2 83.96(12) . . ?
O3 Ce1 O2 79.43(11) . . ?
O5 Ce1 O2 141.81(11) . . ?
O1 Ce1 O2 64.29(11) . . ?
O4 Ce1 O2 105.25(12) . . ?
O7 Ce1 O8 64.38(11) . . ?
O3 Ce1 O8 137.06(11) . . ?
O5 Ce1 O8 83.68(11) . . ?
O1 Ce1 O8 77.50(11) . . ?
O4 Ce1 O8 155.16(11) . . ?
O2 Ce1 O8 74.16(12) . . ?
O7 Ce1 O6 79.14(12) . . ?
O3 Ce1 O6 77.73(11) . . ?
O5 Ce1 O6 64.43(10) . . ?
O1 Ce1 O6 140.15(11) . . ?
O4 Ce1 O6 76.57(11) . . ?
O2 Ce1 O6 153.60(11) . . ?
O8 Ce1 O6 115.31(12) . . ?
N1 O1 Ce1 121.0(2) . . ?
C7 O2 Ce1 119.3(3) . . ?
N2 O3 Ce1 120.0(2) . . ?
C18 O4 Ce1 118.6(3) . . ?
N3 O5 Ce1 121.8(2) . . ?
C29 O6 Ce1 119.0(3) . . ?
N4 O7 Ce1 121.7(3) . . ?
C40 O8 Ce1 118.6(3) . . ?
C7 N1 O1 115.4(4) . . ?
C7 N1 C1 133.5(4) . . ?
O1 N1 C1 111.1(3) . . ?
C18 N2 O3 115.9(3) . . ?
C18 N2 C12 133.0(4) . . ?
O3 N2 C12 111.0(3) . . ?
C29 N3 O5 116.2(3) . . ?
C29 N3 C23 131.3(4) . . ?
O5 N3 C23 112.4(3) . . ?
C40 N4 O7 116.8(4) . . ?
C40 N4 C34 131.3(4) . . ?
O7 N4 C34 111.9(4) . . ?
C6 C1 C2 120.1(4) . . ?
C6 C1 N1 120.5(4) . . ?
C2 C1 N1 119.2(4) . . ?
C1 C2 C3 119.7(5) . . ?
C2 C3 C4 120.0(5) . . ?
C5 C4 C3 119.7(5) . . ?
C4 C5 C6 120.6(5) . . ?
C1 C6 C5 119.9(5) . . ?
O2 C7 N1 117.4(4) . . ?
O2 C7 C8 120.3(4) . . ?
N1 C7 C8 122.2(4) . . ?
C9 C8 C10 110.1(6) . . ?
C9 C8 C11 106.2(8) . . ?
C10 C8 C11 110.4(8) . . ?
C9 C8 C7 112.8(5) . . ?
C10 C8 C7 110.1(5) . . ?
C11 C8 C7 107.2(5) . . ?
C17 C12 C13 121.6(5) . . ?
C17 C12 N2 118.1(5) . . ?
C13 C12 N2 120.0(5) . . ?
C12 C13 C14 118.0(6) . . ?
C15 C14 C13 120.8(6) . . ?
C14 C15 C16 120.5(5) . . ?
C15 C16 C17 119.5(6) . . ?
C12 C17 C16 119.6(6) . . ?
O4 C18 N2 116.8(4) . . ?
O4 C18 C19 117.0(4) . . ?
N2 C18 C19 126.3(4) . . ?
C22 C19 C18 117.5(4) . . ?
C22 C19 C21 109.6(5) . . ?
C18 C19 C21 106.9(4) . . ?
C22 C19 C20 108.7(5) . . ?
C18 C19 C20 105.5(4) . . ?
C21 C19 C20 108.1(4) . . ?
C28 C23 C24 121.7(4) . . ?
C28 C23 N3 120.0(4) . . ?
C24 C23 N3 118.0(4) . . ?
C23 C24 C25 119.3(5) . . ?
C26 C25 C24 119.5(5) . . ?
C27 C26 C25 120.7(5) . . ?
C26 C27 C28 120.4(5) . . ?
C23 C28 C27 118.3(5) . . ?
O6 C29 N3 117.4(4) . . ?
O6 C29 C30 119.2(4) . . ?
N3 C29 C30 123.3(4) . . ?
C33 C30 C29 107.5(4) . . ?
C33 C30 C32 108.8(4) . . ?
C29 C30 C32 114.6(4) . . ?
C33 C30 C31 108.5(4) . . ?
C29 C30 C31 107.5(3) . . ?
C32 C30 C31 109.8(4) . . ?
C39 C34 C35 120.9(5) . . ?
C39 C34 N4 118.3(5) . . ?
C35 C34 N4 120.4(5) . . ?
C34 C35 C36 118.6(5) . . ?
C37 C36 C35 119.7(6) . . ?
C38 C37 C36 121.0(6) . . ?
C39 C38 C37 119.2(7) . . ?
C38 C39 C34 120.5(7) . . ?
O8 C40 N4 116.7(4) . . ?
O8 C40 C41 119.6(5) . . ?
N4 C40 C41 123.7(5) . . ?
C44 C41 C43 110.2(8) . . ?
C44 C41 C40 107.9(5) . . ?
C43 C41 C40 111.6(5) . . ?
C44 C41 C42 111.7(9) . . ?
C43 C41 C42 107.0(6) . . ?
C40 C41 C42 108.4(5) . . ?
C45 N5 C49 116.7(4) . . ?
N5 C45 C46 124.4(4) . . ?
C45 C46 C47 117.8(5) . . ?
C46 C47 C48 119.2(5) . . ?
C49 C48 C47 118.6(5) . . ?
N5 C49 C48 123.2(5) . . ?
C54 N6 C50 117.0(7) . . ?
N6 C50 C51 123.4(7) . . ?
C52 C51 C50 117.1(7) . . ?
C51 C52 C53 121.5(7) . . ?
C54 C53 C52 117.7(7) . . ?
N6 C54 C53 123.1(7) . . ?
C59 N7 C55 117.2(6) . . ?
C56 C55 N7 120.2(6) . . ?
C57 C56 C55 119.4(6) . . ?
C56 C57 C58 122.5(7) . . ?
C59 C58 C57 117.4(7) . . ?
C58 C59 N7 123.4(6) . . ?

_diffrn_measured_fraction_theta_max 0.969
_diffrn_reflns_theta_full        27.57
_diffrn_measured_fraction_theta_full 0.969
_refine_diff_density_max         1.822
_refine_diff_density_min         -1.064
_refine_diff_density_rms         0.130
_database_code_depnum_ccdc_archive 'CCDC 952851'