# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2014

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#                                CCDC 
# 
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# 
#  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.
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#  fide research purposes only. It may contain copyright material
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data_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C256 H239 Ce4 N57 O42'
_chemical_formula_weight         5346.52

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           Monoclinic
_symmetry_space_group_name_H-M   'C2 '

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

_cell_length_a                   42.6162(16)
_cell_length_b                   23.0136(9)
_cell_length_c                   21.8331(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 117.460(2)
_cell_angle_gamma                90.00
_cell_volume                     19000.3(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.935
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5484
_exptl_absorpt_coefficient_mu    0.526
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_reflns_number            50323
_diffrn_reflns_av_R_equivalents  0.0893
_diffrn_reflns_av_sigmaI/netI    0.1767
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.15
_diffrn_reflns_theta_max         25.00
_reflns_number_total             29828
_reflns_number_gt                14913
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. One of the central benzene 
 ring and the nitrogen atom attached on it were disordered into two parts 
 with their s.o.f. being refined as free value, the C-C bond distance and 
 the diagonal C-C distance in one disordered phenyl ring were fixed as 
 1.39 A of and 2.78 A, respectively. Except the disordered parts and the  
 partly occupied solvent molecules, the other non-hydrogen atoms were 
 refined anisotropically. Hydrogen atoms within the ligand backbones and the   
 solvent DMF molecules were fixed geometrically at calculated distances and   
 allowed to ride on the parent non-hydrogen atoms. To assist the stability of 
 refinements, several restrains were applied: Several bond distance in one 
 solvent DMF molecules were restrained as idealized values. Thermal parameters
 on adjacent atoms in two of the naphthyl rings were restrained to be similar.
 The SQUEEZE protocol inside PLATON was used to remove the void electron density.  
;

_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)+(0.0429P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_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   0.595(13)
_refine_ls_number_reflns         29828
_refine_ls_number_parameters     1652
_refine_ls_number_restraints     377
_refine_ls_R_factor_all          0.1221
_refine_ls_R_factor_gt           0.0694
_refine_ls_wR_factor_ref         0.1610
_refine_ls_wR_factor_gt          0.1497
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.024
_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 1.200491(13) 1.03233(3) 0.45722(3) 0.04600(15) Uani 1 1 d . . .
Ce2 Ce 0.876774(16) 0.46908(3) 0.04713(3) 0.0672(2) Uani 1 1 d . . .
O1 O 0.93034(16) 0.4862(3) 0.1489(3) 0.0584(19) Uani 1 1 d . . .
O2 O 0.8356(2) 0.3979(5) 0.0235(4) 0.102(3) Uani 1 1 d . . .
O3 O 1.13882(19) 0.4945(3) 0.8664(3) 0.066(2) Uani 1 1 d . . .
O4 O 1.15035(17) 0.4885(4) 1.0632(3) 0.085(3) Uani 1 1 d . . .
O5 O 1.18499(18) 0.9320(3) 0.4496(3) 0.0533(18) Uani 1 1 d . . .
O6 O 1.19520(15) 1.0926(3) 0.3728(3) 0.0508(17) Uani 1 1 d . . .
O7 O 1.13686(14) 1.0260(3) 0.3980(3) 0.0474(15) Uani 1 1 d . A .
O8 O 1.23445(15) 1.0943(3) 0.5376(3) 0.0555(18) Uani 1 1 d . . .
O9 O 0.82112(16) 1.0085(3) 0.4588(3) 0.0504(18) Uani 1 1 d . . .
O10 O 0.75055(15) 1.0081(2) 0.5439(3) 0.0450(17) Uani 1 1 d . . .
O11 O 0.88871(18) 0.5743(3) 0.0724(4) 0.074(2) Uani 1 1 d . A .
O12 O 0.90583(18) 0.4071(3) 0.0153(3) 0.073(2) Uani 1 1 d . . .
N1 N 1.0976(2) 0.5864(4) 0.5388(4) 0.056(2) Uani 1 1 d . . .
N2 N 1.05073(19) 0.5400(4) 0.4555(3) 0.066(3) Uani 1 1 d . . .
H2A H 1.0521 0.5197 0.4897 0.079 Uiso 1 1 calc R . .
N3 N 0.9259(2) 0.4048(4) 0.2042(5) 0.072(3) Uani 1 1 d . . .
H3A H 0.9336 0.3835 0.2406 0.086 Uiso 1 1 calc R . .
N4 N 0.8977(2) 0.3878(4) 0.1426(4) 0.061(3) Uani 1 1 d . . .
N5 N 1.1250(2) 0.6683(4) 0.5118(4) 0.057(2) Uani 1 1 d . . .
N6 N 1.14720(18) 0.6337(3) 0.6233(3) 0.048(2) Uani 1 1 d . . .
H6A H 1.1636 0.6586 0.6303 0.058 Uiso 1 1 calc R . .
N7 N 1.1834(2) 0.5572(4) 0.9323(4) 0.072(3) Uani 1 1 d . . .
H7A H 1.1975 0.5850 0.9356 0.086 Uiso 1 1 calc R . .
N8 N 1.18027(18) 0.5313(5) 0.9886(3) 0.062(2) Uani 1 1 d . . .
N9 N 1.0745(2) 0.6186(4) 0.4227(4) 0.057(2) Uani 1 1 d . . .
N10 N 1.1006(2) 0.6925(4) 0.3952(4) 0.065(3) Uani 1 1 d . . .
H10A H 1.0865 0.6813 0.3539 0.078 Uiso 1 1 calc R . .
N11 N 1.1669(2) 0.9243(3) 0.3353(4) 0.057(2) Uani 1 1 d . . .
H11A H 1.1577 0.9041 0.2979 0.069 Uiso 1 1 calc R . .
N12 N 1.1807(2) 0.9797(4) 0.3404(4) 0.055(2) Uani 1 1 d . . .
N13 N 0.9300(2) 0.9285(4) 0.3105(5) 0.092(3) Uani 1 1 d . A .
N15 N 1.1279(2) 1.1094(4) 0.4424(4) 0.064(2) Uani 1 1 d . A .
H15A H 1.1140 1.1345 0.4465 0.077 Uiso 1 1 calc R . .
N16 N 1.1651(2) 1.1174(4) 0.4723(4) 0.056(2) Uani 1 1 d . . .
N17 N 0.9230(2) 0.8380(4) 0.2533(5) 0.080(3) Uani 1 1 d . A .
N18 N 0.8866(3) 0.8612(4) 0.2940(5) 0.102(4) Uani 1 1 d . A .
H18B H 0.8789 0.8270 0.2787 0.123 Uiso 1 1 calc R . .
N19 N 0.77509(19) 0.9470(3) 0.4018(4) 0.052(2) Uani 1 1 d . A .
H19B H 0.7655 0.9195 0.3723 0.062 Uiso 1 1 calc R . .
N20 N 0.75837(19) 0.9710(4) 0.4343(3) 0.0448(19) Uani 1 1 d . . .
N21 N 0.9727(3) 0.8988(5) 0.2758(6) 0.106(4) Uani 1 1 d . A .
N22 N 0.9654(3) 0.8086(5) 0.2182(7) 0.138(5) Uani 1 1 d . A .
H22B H 0.9860 0.8169 0.2223 0.165 Uiso 1 1 calc R . .
N23 N 0.9354(2) 0.5704(4) 0.0506(4) 0.063(3) Uani 1 1 d . A .
H23B H 0.9542 0.5867 0.0532 0.076 Uiso 1 1 calc R . .
N24 N 0.9248(2) 0.5177(4) 0.0204(4) 0.062(3) Uani 1 1 d . . .
C1 C 1.0738(3) 0.5831(5) 0.4702(5) 0.059(3) Uani 1 1 d . . .
C2 C 1.0248(2) 0.5248(5) 0.3908(5) 0.064(3) Uani 1 1 d . . .
C3 C 1.0147(2) 0.5506(4) 0.3303(4) 0.052(3) Uani 1 1 d . . .
H3B H 1.0259 0.5845 0.3276 0.063 Uiso 1 1 calc R . .
C4 C 0.9877(2) 0.5273(6) 0.2715(5) 0.063(3) Uani 1 1 d . . .
H4B H 0.9810 0.5468 0.2299 0.075 Uiso 1 1 calc R . .
C5 C 0.9700(2) 0.4768(5) 0.2704(5) 0.057(3) Uani 1 1 d . . .
C6 C 0.9791(4) 0.4535(7) 0.3302(6) 0.130(6) Uani 1 1 d . . .
H6B H 0.9658 0.4226 0.3333 0.156 Uiso 1 1 calc R . .
C7 C 1.0088(3) 0.4735(7) 0.3921(6) 0.119(5) Uani 1 1 d . . .
H7B H 1.0171 0.4518 0.4325 0.143 Uiso 1 1 calc R . .
C8 C 0.9404(3) 0.4567(6) 0.2037(6) 0.072(4) Uani 1 1 d . . .
C9 C 0.8851(3) 0.3377(6) 0.1446(6) 0.076(4) Uani 1 1 d . . .
H9B H 0.8971 0.3165 0.1852 0.092 Uiso 1 1 calc R . .
C10 C 0.8555(4) 0.3120(7) 0.0926(8) 0.108(4) Uani 1 1 d U . .
C11 C 0.8300(4) 0.3439(7) 0.0380(8) 0.105(4) Uani 1 1 d U . .
C12 C 0.7954(4) 0.3218(7) -0.0124(8) 0.126(4) Uani 1 1 d U . .
H12B H 0.7785 0.3455 -0.0457 0.151 Uiso 1 1 calc R . .
C13 C 0.7898(4) 0.2652(7) -0.0072(8) 0.116(4) Uani 1 1 d U . .
H13A H 0.7697 0.2479 -0.0415 0.140 Uiso 1 1 calc R . .
C14 C 0.8137(4) 0.2302(8) 0.0492(9) 0.116(4) Uani 1 1 d U . .
C15 C 0.8449(4) 0.2555(8) 0.0967(8) 0.111(4) Uani 1 1 d U . .
C16 C 0.8693(4) 0.2198(7) 0.1518(9) 0.130(4) Uani 1 1 d U . .
H16A H 0.8908 0.2335 0.1860 0.156 Uiso 1 1 calc R . .
C17 C 0.8587(4) 0.1667(8) 0.1495(9) 0.143(5) Uani 1 1 d U . .
H17A H 0.8731 0.1423 0.1855 0.172 Uiso 1 1 calc R . .
C18 C 0.8244(4) 0.1405(9) 0.0930(9) 0.142(5) Uani 1 1 d U . .
H18A H 0.8215 0.1004 0.0918 0.170 Uiso 1 1 calc R . .
C19 C 0.8010(5) 0.1698(8) 0.0497(9) 0.133(4) Uani 1 1 d U . .
H19A H 0.7783 0.1565 0.0208 0.159 Uiso 1 1 calc R . .
C20 C 1.1219(2) 0.6270(4) 0.5561(5) 0.048(2) Uani 1 1 d . . .
C21 C 1.1497(2) 0.6051(5) 0.6819(4) 0.055(3) Uani 1 1 d . . .
C22 C 1.1245(3) 0.5648(5) 0.6848(5) 0.072(3) Uani 1 1 d . . .
H22A H 1.1056 0.5524 0.6439 0.086 Uiso 1 1 calc R . .
C23 C 1.1280(3) 0.5447(5) 0.7456(5) 0.081(4) Uani 1 1 d . . .
H23A H 1.1109 0.5200 0.7465 0.097 Uiso 1 1 calc R . .
C24 C 1.1572(3) 0.5609(5) 0.8076(5) 0.062(3) Uani 1 1 d . . .
C25 C 1.1852(3) 0.5951(6) 0.8069(5) 0.084(4) Uani 1 1 d . . .
H25A H 1.2060 0.6001 0.8478 0.100 Uiso 1 1 calc R . .
C26 C 1.1821(3) 0.6207(5) 0.7468(5) 0.068(3) Uani 1 1 d . . .
H26A H 1.1990 0.6461 0.7468 0.081 Uiso 1 1 calc R . .
C27 C 1.1593(3) 0.5299(8) 0.8703(5) 0.075(4) Uani 1 1 d . . .
C28 C 1.2036(3) 0.5500(5) 1.0460(4) 0.066(4) Uani 1 1 d . . .
H28A H 1.2208 0.5742 1.0448 0.079 Uiso 1 1 calc R . .
C29 C 1.2064(3) 0.5379(7) 1.1136(5) 0.080(4) Uani 1 1 d . . .
C30 C 1.1782(3) 0.5109(5) 1.1178(5) 0.076(4) Uani 1 1 d . . .
C31 C 1.1783(3) 0.5051(5) 1.1847(5) 0.076(4) Uani 1 1 d . . .
H31A H 1.1596 0.4875 1.1883 0.091 Uiso 1 1 calc R . .
C32 C 1.2068(3) 0.5263(6) 1.2418(5) 0.075(3) Uani 1 1 d . . .
H32A H 1.2072 0.5220 1.2845 0.090 Uiso 1 1 calc R . .
C33 C 1.2633(4) 0.5753(6) 1.2985(8) 0.099(5) Uani 1 1 d . . .
H33A H 1.2615 0.5735 1.3394 0.118 Uiso 1 1 calc R . .
C34 C 1.2921(5) 0.5979(7) 1.3015(6) 0.120(6) Uani 1 1 d . . .
H34A H 1.3106 0.6098 1.3431 0.145 Uiso 1 1 calc R . .
C35 C 1.2940(4) 0.6033(6) 1.2390(7) 0.121(5) Uani 1 1 d . . .
H35A H 1.3144 0.6167 1.2383 0.145 Uiso 1 1 calc R . .
C36 C 1.2636(4) 0.5875(7) 1.1770(7) 0.110(5) Uani 1 1 d . . .
H36A H 1.2632 0.5967 1.1351 0.132 Uiso 1 1 calc R . .
C37 C 1.2351(3) 0.5597(5) 1.1758(6) 0.066(3) Uani 1 1 d . . .
C38 C 1.2351(3) 0.5539(5) 1.2393(5) 0.074(4) Uani 1 1 d . . .
C39 C 1.1001(3) 0.6591(5) 0.4445(5) 0.058(3) Uani 1 1 d . . .
C40 C 1.1203(3) 0.7436(5) 0.3984(4) 0.062(3) Uani 1 1 d . . .
C41 C 1.1178(3) 0.7630(5) 0.3389(6) 0.087(4) Uani 1 1 d U . .
H41A H 1.1047 0.7419 0.2988 0.104 Uiso 1 1 calc R . .
C42 C 1.1343(3) 0.8136(5) 0.3352(5) 0.085(4) Uani 1 1 d . . .
H42A H 1.1328 0.8250 0.2931 0.102 Uiso 1 1 calc R . .
C43 C 1.1532(3) 0.8483(5) 0.3941(5) 0.057(3) Uani 1 1 d . . .
C44 C 1.1568(3) 0.8254(4) 0.4551(5) 0.056(3) Uani 1 1 d . . .
H44A H 1.1709 0.8451 0.4960 0.067 Uiso 1 1 calc R . .
C45 C 1.1408(3) 0.7753(5) 0.4583(5) 0.064(3) Uani 1 1 d . . .
H45A H 1.1435 0.7620 0.5007 0.077 Uiso 1 1 calc R . .
C46 C 1.1695(2) 0.9062(4) 0.3954(6) 0.049(3) Uani 1 1 d . . .
C47 C 1.1824(3) 0.9972(5) 0.2844(5) 0.073(4) Uani 1 1 d . . .
H47A H 1.1764 0.9703 0.2489 0.087 Uiso 1 1 calc R . .
C48 C 1.1929(3) 1.0542(6) 0.2736(6) 0.083(3) Uani 1 1 d U . .
C49 C 1.1988(3) 1.0988(5) 0.3197(5) 0.059(3) Uani 1 1 d U . .
C50 C 1.2050(3) 1.1536(5) 0.3006(5) 0.076(3) Uani 1 1 d U . .
H50A H 1.2061 1.1857 0.3275 0.091 Uiso 1 1 calc R . .
C51 C 1.2095(3) 1.1612(6) 0.2433(6) 0.105(4) Uani 1 1 d U . .
H51A H 1.2136 1.1989 0.2333 0.126 Uiso 1 1 calc R . .
C52 C 1.2084(4) 1.1173(6) 0.1981(6) 0.099(3) Uani 1 1 d U . .
C53 C 1.2003(4) 1.0623(6) 0.2141(6) 0.107(3) Uani 1 1 d U . .
C54 C 1.1954(4) 1.0167(7) 0.1641(7) 0.131(4) Uani 1 1 d U . .
H54A H 1.1867 0.9803 0.1671 0.157 Uiso 1 1 calc R . .
C55 C 1.2043(4) 1.0299(9) 0.1116(6) 0.137(4) Uani 1 1 d U . .
H55A H 1.2018 1.0003 0.0807 0.165 Uiso 1 1 calc R . .
C56 C 1.2160(4) 1.0812(7) 0.1018(8) 0.127(4) Uani 1 1 d U . .
H56A H 1.2227 1.0876 0.0673 0.153 Uiso 1 1 calc R . .
C57 C 1.2173(4) 1.1196(7) 0.1432(6) 0.111(4) Uani 1 1 d U . .
H57A H 1.2253 1.1555 0.1369 0.134 Uiso 1 1 calc R . .
C58 C 0.9581(3) 0.9341(6) 0.3017(7) 0.087(4) Uani 1 1 d U . .
N14 N 0.9742(3) 0.9877(6) 0.3208(7) 0.054(4) Uiso 0.665(14) 1 d P A 1
H14A H 0.9617 1.0143 0.3267 0.064 Uiso 0.665(14) 1 calc PR A 1
C59 C 1.0096(4) 1.0060(7) 0.3327(9) 0.049(4) Uiso 0.665(14) 1 d P A 1
C60 C 1.0302(5) 0.9769(9) 0.3175(10) 0.081(6) Uiso 0.665(14) 1 d P A 1
H60A H 1.0220 0.9441 0.2896 0.097 Uiso 0.665(14) 1 calc PR A 1
C61 C 1.0665(4) 0.9949(7) 0.3435(8) 0.053(5) Uiso 0.665(14) 1 d P A 1
H61A H 1.0824 0.9710 0.3373 0.063 Uiso 0.665(14) 1 calc PR A 1
C63 C 1.0529(4) 1.0817(8) 0.3838(9) 0.069(5) Uiso 0.665(14) 1 d P A 1
H63A H 1.0588 1.1189 0.4025 0.082 Uiso 0.665(14) 1 calc PR A 1
C64 C 1.0185(5) 1.0604(8) 0.3618(9) 0.079(6) Uiso 0.665(14) 1 d P A 1
H64A H 1.0018 1.0831 0.3669 0.095 Uiso 0.665(14) 1 calc PR A 1
C62 C 1.0781(4) 1.0477(7) 0.3778(9) 0.042(5) Uiso 0.665(14) 1 d P A 1
C59' C 1.0156(6) 0.9941(11) 0.3678(15) 0.039(8) Uiso 0.335(14) 1 d PD A 2
C60' C 1.0385(5) 0.9668(9) 0.3496(12) 0.017(6) Uiso 0.335(14) 1 d PD A 2
H60C H 1.0292 0.9370 0.3174 0.020 Uiso 0.335(14) 1 calc PR A 2
C61' C 1.0747(6) 0.9788(13) 0.3740(16) 0.058(10) Uiso 0.335(14) 1 d PD A 2
H61B H 1.0907 0.9535 0.3700 0.069 Uiso 0.335(14) 1 calc PR A 2
C62' C 1.0837(6) 1.0338(13) 0.4051(16) 0.047(8) Uiso 0.335(14) 1 d PD A 2
C63' C 1.0651(8) 1.0638(14) 0.434(2) 0.112(15) Uiso 0.335(14) 1 d PD A 2
H63B H 1.0734 1.0973 0.4601 0.135 Uiso 0.335(14) 1 calc PR A 2
C64' C 1.0322(7) 1.0378(14) 0.4182(17) 0.098(13) Uiso 0.335(14) 1 d PD A 2
H64B H 1.0207 1.0504 0.4430 0.118 Uiso 0.335(14) 1 calc PR A 2
N14' N 0.9820(5) 0.9711(11) 0.3615(13) 0.054(7) Uiso 0.335(14) 1 d P A 2
H14B H 0.9759 0.9791 0.3930 0.065 Uiso 0.335(14) 1 calc PR A 2
C65 C 1.1161(3) 1.0590(4) 0.4068(5) 0.051(3) Uani 1 1 d . . .
C66 C 1.1745(3) 1.1703(5) 0.5012(5) 0.063(3) Uani 1 1 d . . .
H66A H 1.1570 1.1959 0.4987 0.075 Uiso 1 1 calc R . .
C67 C 1.2122(2) 1.1888(5) 0.5370(4) 0.051(3) Uani 1 1 d . . .
C68 C 1.2395(3) 1.1489(5) 0.5590(5) 0.055(3) Uani 1 1 d . . .
C69 C 1.2749(3) 1.1648(5) 0.6055(5) 0.061(3) Uani 1 1 d . . .
H69A H 1.2931 1.1377 0.6206 0.074 Uiso 1 1 calc R . .
C70 C 1.2809(3) 1.2201(5) 0.6266(5) 0.071(3) Uani 1 1 d . . .
H70A H 1.3037 1.2304 0.6591 0.085 Uiso 1 1 calc R . .
C71 C 1.2629(3) 1.3252(5) 0.6234(6) 0.081(4) Uani 1 1 d D . .
H71A H 1.2856 1.3364 0.6548 0.097 Uiso 1 1 calc R . .
C72 C 1.2350(4) 1.3655(6) 0.5941(8) 0.125(6) Uani 1 1 d D . .
H72A H 1.2400 1.4046 0.6049 0.150 Uiso 1 1 calc R . .
C73 C 1.2004(3) 1.3495(5) 0.5499(8) 0.101(5) Uani 1 1 d D . .
H73A H 1.1821 1.3765 0.5331 0.121 Uiso 1 1 calc R . .
C74 C 1.1946(3) 1.2929(5) 0.5326(6) 0.082(4) Uani 1 1 d . . .
H74A H 1.1717 1.2830 0.5003 0.098 Uiso 1 1 calc R . .
C75 C 1.2186(3) 1.2481(5) 0.5571(5) 0.057(3) Uani 1 1 d . . .
C76 C 1.2541(3) 1.2647(5) 0.6018(6) 0.068(3) Uani 1 1 d . . .
C77 C 0.9518(3) 0.8516(5) 0.2502(7) 0.087(4) Uani 1 1 d . . .
C78 C 0.9515(3) 0.7575(6) 0.1830(7) 0.088(4) Uani 1 1 d U . .
C79 C 0.9773(4) 0.7205(6) 0.1840(8) 0.117(5) Uani 1 1 d . A .
H79A H 1.0013 0.7288 0.2076 0.141 Uiso 1 1 calc R . .
C80 C 0.9635(3) 0.6678(6) 0.1451(7) 0.104(5) Uani 1 1 d . . .
H80A H 0.9790 0.6411 0.1416 0.125 Uiso 1 1 calc R A .
C81 C 0.9280(3) 0.6563(6) 0.1131(5) 0.075(4) Uani 1 1 d . A .
C82 C 0.9069(3) 0.6897(5) 0.1226(6) 0.065(3) Uani 1 1 d . . .
H82A H 0.8832 0.6788 0.1046 0.078 Uiso 1 1 calc R A .
C83 C 0.9172(3) 0.7395(6) 0.1573(6) 0.077(4) Uani 1 1 d . A .
H83A H 0.9010 0.7622 0.1641 0.093 Uiso 1 1 calc R . .
C84 C 0.9151(3) 0.5976(6) 0.0774(5) 0.072(4) Uani 1 1 d . . .
C85 C 0.9417(2) 0.4965(5) -0.0112(5) 0.064(3) Uani 1 1 d . . .
H85A H 0.9573 0.5215 -0.0171 0.077 Uiso 1 1 calc R . .
C86 C 0.9390(3) 0.4395(5) -0.0376(5) 0.055(3) Uani 1 1 d . . .
C87 C 0.9215(3) 0.3978(5) -0.0205(5) 0.056(3) Uani 1 1 d . . .
C88 C 0.9258(3) 0.3416(6) -0.0378(6) 0.088(4) Uani 1 1 d . . .
H88A H 0.9158 0.3119 -0.0237 0.106 Uiso 1 1 calc R . .
C89 C 0.9440(4) 0.3256(7) -0.0750(7) 0.104(5) Uani 1 1 d . . .
H89A H 0.9455 0.2869 -0.0858 0.125 Uiso 1 1 calc R . .
C90 C 0.9759(4) 0.3563(7) -0.1364(7) 0.111(5) Uani 1 1 d . . .
H90A H 0.9757 0.3182 -0.1507 0.133 Uiso 1 1 calc R . .
C91 C 0.9922(3) 0.3998(8) -0.1558(7) 0.100(5) Uani 1 1 d . . .
H91A H 1.0049 0.3908 -0.1795 0.121 Uiso 1 1 calc R . .
C92 C 0.9892(3) 0.4538(6) -0.1401(6) 0.079(4) Uani 1 1 d . . .
H92A H 0.9985 0.4833 -0.1558 0.095 Uiso 1 1 calc R . .
C93 C 0.9729(3) 0.4677(6) -0.1015(5) 0.068(3) Uani 1 1 d . . .
H93A H 0.9723 0.5066 -0.0906 0.082 Uiso 1 1 calc R . .
C94 C 0.9575(3) 0.4288(5) -0.0782(5) 0.056(3) Uani 1 1 d . . .
C95 C 0.9600(3) 0.3701(7) -0.0954(6) 0.088(4) Uani 1 1 d . . .
C96 C 0.9147(3) 0.8767(5) 0.2864(6) 0.075(4) Uani 1 1 d . . .
C97 C 0.8669(3) 0.8898(5) 0.3222(6) 0.079(4) Uani 1 1 d . . .
C98 C 0.8764(3) 0.9475(5) 0.3532(6) 0.089(4) Uani 1 1 d . A .
H98A H 0.8946 0.9690 0.3521 0.107 Uiso 1 1 calc R . .
C99 C 0.8562(2) 0.9693(5) 0.3857(5) 0.073(3) Uani 1 1 d . . .
H99A H 0.8621 1.0050 0.4081 0.087 Uiso 1 1 calc R A .
C100 C 0.8290(3) 0.9392(5) 0.3842(5) 0.054(3) Uani 1 1 d . A .
C101 C 0.8215(3) 0.8832(5) 0.3576(6) 0.079(4) Uani 1 1 d . . .
H10B H 0.8034 0.8624 0.3600 0.094 Uiso 1 1 calc R A .
C102 C 0.8401(3) 0.8582(5) 0.3283(6) 0.084(4) Uani 1 1 d . A .
H10C H 0.8352 0.8202 0.3122 0.101 Uiso 1 1 calc R . .
C103 C 0.8082(3) 0.9678(5) 0.4173(4) 0.056(3) Uani 1 1 d . . .
C104 C 0.7259(2) 0.9546(4) 0.4088(4) 0.051(3) Uani 1 1 d . . .
H10D H 0.7169 0.9287 0.3719 0.061 Uiso 1 1 calc R . .
C105 C 0.7029(2) 0.9764(4) 0.4371(5) 0.057(3) Uani 1 1 d . . .
C106 C 0.7168(3) 1.0014(4) 0.5032(5) 0.053(3) Uani 1 1 d . . .
C107 C 0.6921(3) 1.0138(5) 0.5319(6) 0.075(4) Uani 1 1 d . . .
H10E H 0.7012 1.0281 0.5766 0.090 Uiso 1 1 calc R . .
C108 C 0.6581(4) 1.0054(5) 0.4973(7) 0.092(4) Uani 1 1 d . . .
H10F H 0.6435 1.0138 0.5173 0.110 Uiso 1 1 calc R . .
C109 C 0.6043(3) 0.9769(7) 0.3830(8) 0.131(5) Uani 1 1 d DU . .
H10G H 0.5884 0.9881 0.3989 0.157 Uiso 1 1 calc R . .
C110 C 0.5922(4) 0.9534(8) 0.3154(8) 0.155(6) Uani 1 1 d DU . .
H11B H 0.5679 0.9499 0.2874 0.186 Uiso 1 1 calc R . .
C111 C 0.6148(4) 0.9354(7) 0.2891(9) 0.146(7) Uani 1 1 d D . .
H11D H 0.6053 0.9192 0.2452 0.175 Uiso 1 1 calc R . .
C112 C 0.6503(3) 0.9410(6) 0.3264(6) 0.096(5) Uani 1 1 d . . .
H11C H 0.6650 0.9283 0.3082 0.115 Uiso 1 1 calc R . .
C113 C 0.6652(2) 0.9666(5) 0.3936(6) 0.075(3) Uani 1 1 d . . .
C114 C 0.6432(3) 0.9831(6) 0.4277(8) 0.105(5) Uani 1 1 d . . .
O201 O 0.7699(2) 0.3652(3) -0.3048(4) 0.089(3) Uani 1 1 d . . .
N201 N 0.8134(4) 0.3437(7) -0.2062(5) 0.103(5) Uani 1 1 d . . .
C201 C 0.8359(4) 0.3159(7) -0.2283(7) 0.148(7) Uani 1 1 d . . .
H20A H 0.8237 0.3109 -0.2774 0.223 Uiso 1 1 calc R . .
H20B H 0.8427 0.2786 -0.2064 0.223 Uiso 1 1 calc R . .
H20C H 0.8566 0.3392 -0.2160 0.223 Uiso 1 1 calc R . .
C202 C 0.8272(6) 0.3520(10) -0.1504(15) 0.242(13) Uani 1 1 d . . .
H20D H 0.8114 0.3712 -0.1367 0.362 Uiso 1 1 calc R . .
H20E H 0.8474 0.3763 -0.1396 0.362 Uiso 1 1 calc R . .
H20F H 0.8348 0.3158 -0.1261 0.362 Uiso 1 1 calc R . .
C203 C 0.7831(4) 0.3663(6) -0.2424(8) 0.095(5) Uani 1 1 d . . .
H20G H 0.7711 0.3837 -0.2208 0.114 Uiso 1 1 calc R . .
O202 O 0.79708(19) 0.7193(3) 0.3411(3) 0.075(2) Uani 1 1 d . . .
N202 N 0.7736(2) 0.7253(4) 0.4182(5) 0.064(3) Uani 1 1 d . . .
C204 C 0.7537(3) 0.7616(6) 0.4442(6) 0.091(4) Uani 1 1 d . . .
H20H H 0.7475 0.7977 0.4195 0.136 Uiso 1 1 calc R . .
H20I H 0.7682 0.7690 0.4925 0.136 Uiso 1 1 calc R . .
H20J H 0.7326 0.7415 0.4376 0.136 Uiso 1 1 calc R . .
C205 C 0.7871(3) 0.6668(5) 0.4469(6) 0.090(4) Uani 1 1 d . . .
H20K H 0.7992 0.6503 0.4232 0.135 Uiso 1 1 calc R . .
H20L H 0.7677 0.6422 0.4407 0.135 Uiso 1 1 calc R . .
H20M H 0.8032 0.6701 0.4952 0.135 Uiso 1 1 calc R . .
C206 C 0.7802(3) 0.7419(5) 0.3679(6) 0.066(3) Uani 1 1 d . . .
H20N H 0.7703 0.7776 0.3487 0.080 Uiso 1 1 calc R . .
O203 O 0.9406(2) 0.6541(4) 0.7451(4) 0.093(3) Uani 1 1 d . . .
N203 N 0.9065(4) 0.6029(6) 0.7721(6) 0.120(4) Uani 1 1 d . . .
C207 C 0.8750(4) 0.6022(8) 0.7094(8) 0.169(8) Uani 1 1 d D . .
H20O H 0.8789 0.6212 0.6743 0.254 Uiso 1 1 calc R . .
H20P H 0.8568 0.6222 0.7152 0.254 Uiso 1 1 calc R . .
H20Q H 0.8679 0.5627 0.6959 0.254 Uiso 1 1 calc R . .
C208 C 0.9003(4) 0.5764(9) 0.8222(9) 0.190(9) Uani 1 1 d D . .
H20R H 0.9216 0.5766 0.8653 0.285 Uiso 1 1 calc R . .
H20S H 0.8928 0.5370 0.8089 0.285 Uiso 1 1 calc R . .
H20T H 0.8821 0.5972 0.8273 0.285 Uiso 1 1 calc R . .
C209 C 0.9332(4) 0.6300(6) 0.7817(9) 0.109(6) Uani 1 1 d D . .
H20U H 0.9505 0.6308 0.8275 0.131 Uiso 1 1 calc R . .
O204 O 0.8698(3) 0.7346(5) 0.2719(5) 0.045(3) Uiso 0.50 1 d P . .
N204 N 0.9218(4) 0.6944(7) 0.3289(8) 0.057(4) Uiso 0.50 1 d P . .
C210 C 0.9419(5) 0.6450(10) 0.3142(11) 0.075(7) Uiso 0.50 1 d P . .
H21A H 0.9292 0.6339 0.2666 0.113 Uiso 0.50 1 calc PR . .
H21B H 0.9437 0.6122 0.3428 0.113 Uiso 0.50 1 calc PR . .
H21C H 0.9651 0.6582 0.3242 0.113 Uiso 0.50 1 calc PR . .
C211 C 0.9292(6) 0.7226(10) 0.3843(11) 0.078(7) Uiso 0.50 1 d P . .
H21D H 0.9116 0.7520 0.3752 0.117 Uiso 0.50 1 calc PR . .
H21E H 0.9520 0.7405 0.4005 0.117 Uiso 0.50 1 calc PR . .
H21F H 0.9295 0.6964 0.4189 0.117 Uiso 0.50 1 calc PR . .
C212 C 0.8932(5) 0.7002(8) 0.2800(9) 0.047(5) Uiso 0.50 1 d P . .
H21G H 0.8882 0.6751 0.2433 0.057 Uiso 0.50 1 calc PR . .
N205 N 1.2876(8) 0.4562(11) 1.1185(13) 0.113(10) Uani 0.50 1 d P . .
O205 O 1.2740(7) 0.4947(12) 1.0248(11) 0.170(11) Uani 0.50 1 d P . .
C215 C 1.2714(7) 0.4642(16) 1.0614(14) 0.125(13) Uani 0.50 1 d PD . .
H21N H 1.2516 0.4402 1.0408 0.150 Uiso 0.50 1 calc PR . .
C214 C 1.2743(8) 0.4238(11) 1.1608(15) 0.143(13) Uani 0.50 1 d PD . .
H21H H 1.2490 0.4210 1.1360 0.214 Uiso 0.50 1 calc PR . .
H21I H 1.2810 0.4439 1.2036 0.214 Uiso 0.50 1 calc PR . .
H21J H 1.2843 0.3854 1.1702 0.214 Uiso 0.50 1 calc PR . .
C213 C 1.3246(7) 0.4580(17) 1.1593(16) 0.23(3) Uani 0.50 1 d PD . .
H21K H 1.3351 0.4779 1.1347 0.349 Uiso 0.50 1 calc PR . .
H21L H 1.3337 0.4190 1.1695 0.349 Uiso 0.50 1 calc PR . .
H21M H 1.3303 0.4781 1.2016 0.349 Uiso 0.50 1 calc PR . .
O206 O 1.0452(5) 0.8125(9) 0.3045(11) 0.136(7) Uiso 0.50 1 d P . .
C216 C 1.0687(8) 0.8572(12) 0.4775(12) 0.156(13) Uiso 0.50 1 d PD . .
H21O H 1.0857 0.8844 0.4772 0.234 Uiso 0.50 1 calc PR . .
H21P H 1.0794 0.8341 0.5187 0.234 Uiso 0.50 1 calc PR . .
H21Q H 1.0489 0.8779 0.4762 0.234 Uiso 0.50 1 calc PR . .
C217 C 1.0312(6) 0.7793(11) 0.4133(12) 0.121(10) Uiso 0.50 1 d PD . .
H21R H 1.0244 0.7562 0.3726 0.181 Uiso 0.50 1 calc PR . .
H21S H 1.0108 0.7994 0.4107 0.181 Uiso 0.50 1 calc PR . .
H21T H 1.0407 0.7546 0.4532 0.181 Uiso 0.50 1 calc PR . .
C218 C 1.0606(7) 0.8356(11) 0.3638(12) 0.118(10) Uiso 0.50 1 d PD . .
H21U H 1.0758 0.8664 0.3693 0.141 Uiso 0.50 1 calc PR . .
N206 N 1.0571(6) 0.8203(10) 0.4185(11) 0.134(9) Uiso 0.50 1 d PD . .
O1W O 1.0690(3) 0.4471(5) 0.5593(5) 0.121(4) Uani 0.75 1 d P . .
O2W O 0.7888(3) 0.6667(6) 0.0438(5) 0.170(5) Uani 1 1 d . . .
O3W O 0.7666(3) 0.7698(5) 0.2015(5) 0.172(5) Uani 1 1 d . . .
O4W O 1.1614(6) 0.8660(8) 0.2128(9) 0.136(8) Uani 0.50 1 d P . .
O5W O 0.9479(8) 0.3150(14) 0.3017(12) 0.114(14) Uani 0.25 1 d P . .
O6W O 1.0928(4) 1.2091(8) 0.4556(11) 0.130(8) Uani 0.50 1 d P . .
C300 C 1.0000 0.6288(8) 0.0000 0.098(7) Uani 1 2 d S . .
O300 O 1.0001(3) 0.6126(6) 0.0456(6) 0.049(3) Uani 0.50 1 d P . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ce1 O10 2.171(6) 2_756 ?
Ce1 O8 2.206(7) . ?
Ce1 O6 2.234(6) . ?
Ce1 O5 2.387(6) . ?
Ce1 O7 2.411(5) . ?
Ce1 O9 2.464(6) 2_756 ?
Ce1 N16 2.583(9) . ?
Ce1 N12 2.588(8) . ?
Ce1 N20 2.617(7) 2_756 ?
Ce2 O4 2.185(7) 2_756 ?
Ce2 O12 2.201(8) . ?
Ce2 O2 2.279(9) . ?
Ce2 O3 2.347(7) 2_756 ?
Ce2 O1 2.372(6) . ?
Ce2 O11 2.483(8) . ?
Ce2 N8 2.611(8) 2_756 ?
Ce2 N24 2.624(9) . ?
Ce2 N4 2.632(10) . ?
O1 C8 1.267(13) . ?
O2 C11 1.331(16) . ?
O3 C27 1.169(15) . ?
O3 Ce2 2.347(7) 2_756 ?
O4 C30 1.337(11) . ?
O4 Ce2 2.185(7) 2_756 ?
O5 C46 1.211(11) . ?
O6 C49 1.247(10) . ?
O7 C65 1.246(10) . ?
O8 C68 1.324(11) . ?
O9 C103 1.242(11) . ?
O9 Ce1 2.464(6) 2_756 ?
O10 C106 1.306(11) . ?
O10 Ce1 2.171(6) 2_756 ?
O11 C84 1.206(12) . ?
O12 C87 1.259(11) . ?
N1 C20 1.315(11) . ?
N1 C1 1.370(10) . ?
N2 C1 1.328(12) . ?
N2 C2 1.379(10) . ?
N3 C8 1.349(13) . ?
N3 N4 1.384(10) . ?
N4 C9 1.280(13) . ?
N5 C39 1.376(11) . ?
N5 C20 1.403(11) . ?
N6 C20 1.372(10) . ?
N6 C21 1.399(11) . ?
N7 C27 1.414(14) . ?
N7 N8 1.425(9) . ?
N8 C28 1.264(10) . ?
N8 Ce2 2.611(8) 2_756 ?
N9 C1 1.330(11) . ?
N9 C39 1.345(11) . ?
N10 C39 1.331(11) . ?
N10 C40 1.426(12) . ?
N11 C46 1.331(11) . ?
N11 N12 1.388(10) . ?
N12 C47 1.322(11) . ?
N13 C58 1.303(14) . ?
N13 C96 1.344(13) . ?
N15 C65 1.358(11) . ?
N15 N16 1.421(9) . ?
N16 C66 1.346(12) . ?
N17 C96 1.296(12) . ?
N17 C77 1.298(13) . ?
N18 C96 1.332(12) . ?
N18 C97 1.408(13) . ?
N19 N20 1.333(9) . ?
N19 C103 1.378(12) . ?
N20 C104 1.287(10) . ?
N20 Ce1 2.617(7) 2_756 ?
N21 C58 1.297(13) . ?
N21 C77 1.351(13) . ?
N22 C78 1.380(14) . ?
N22 C77 1.478(14) . ?
N23 N24 1.356(10) . ?
N23 C84 1.397(12) . ?
N24 C85 1.302(12) . ?
C2 C3 1.326(11) . ?
C2 C7 1.370(16) . ?
C3 C4 1.378(11) . ?
C4 C5 1.381(14) . ?
C5 C6 1.294(14) . ?
C5 C8 1.493(13) . ?
C6 C7 1.436(14) . ?
C9 C10 1.382(16) . ?
C10 C11 1.395(19) . ?
C10 C15 1.393(19) . ?
C11 C12 1.464(17) . ?
C12 C13 1.339(19) . ?
C13 C14 1.43(2) . ?
C14 C15 1.381(18) . ?
C14 C19 1.49(2) . ?
C15 C16 1.43(2) . ?
C16 C17 1.296(19) . ?
C17 C18 1.536(19) . ?
C18 C19 1.21(2) . ?
C21 C22 1.441(13) . ?
C21 C26 1.496(12) . ?
C22 C23 1.349(12) . ?
C23 C24 1.403(12) . ?
C24 C25 1.436(14) . ?
C24 C27 1.509(15) . ?
C25 C26 1.389(12) . ?
C28 C29 1.452(12) . ?
C29 C30 1.394(14) . ?
C29 C37 1.436(15) . ?
C30 C31 1.466(13) . ?
C31 C32 1.366(14) . ?
C32 C38 1.386(15) . ?
C33 C34 1.308(18) . ?
C33 C38 1.388(15) . ?
C34 C35 1.408(17) . ?
C35 C36 1.423(15) . ?
C36 C37 1.362(15) . ?
C37 C38 1.393(14) . ?
C40 C41 1.332(13) . ?
C40 C45 1.397(12) . ?
C41 C42 1.381(13) . ?
C42 C43 1.410(13) . ?
C43 C44 1.373(12) . ?
C43 C46 1.495(13) . ?
C44 C45 1.360(12) . ?
C47 C48 1.439(14) . ?
C48 C49 1.376(15) . ?
C48 C53 1.483(15) . ?
C49 C50 1.392(14) . ?
C50 C51 1.361(15) . ?
C51 C52 1.399(17) . ?
C52 C53 1.399(16) . ?
C52 C57 1.412(16) . ?
C53 C54 1.459(17) . ?
C54 C55 1.396(15) . ?
C55 C56 1.34(2) . ?
C56 C57 1.248(17) . ?
C58 N14 1.378(15) . ?
C58 N14' 1.50(3) . ?
N14 C59 1.469(17) . ?
C59 C60 1.27(2) . ?
C59 C64 1.377(19) . ?
C60 C61 1.44(2) . ?
C61 C62 1.392(18) . ?
C63 C62 1.381(19) . ?
C63 C64 1.40(2) . ?
C62 C65 1.465(16) . ?
C59' C60' 1.367(17) . ?
C59' C64' 1.415(18) . ?
C59' N14' 1.47(3) . ?
C60' C61' 1.407(17) . ?
C61' C62' 1.404(18) . ?
C62' C63' 1.396(18) . ?
C62' C65 1.48(2) . ?
C63' C64' 1.412(18) . ?
C66 C67 1.488(13) . ?
C67 C68 1.383(13) . ?
C67 C75 1.422(13) . ?
C68 C69 1.424(12) . ?
C69 C70 1.338(13) . ?
C70 C76 1.443(14) . ?
C71 C72 1.406(13) . ?
C71 C76 1.461(14) . ?
C72 C73 1.390(13) . ?
C73 C74 1.346(15) . ?
C74 C75 1.374(14) . ?
C75 C76 1.423(13) . ?
C78 C83 1.365(14) . ?
C78 C79 1.382(16) . ?
C79 C80 1.441(15) . ?
C80 C81 1.369(14) . ?
C81 C82 1.271(14) . ?
C81 C84 1.529(15) . ?
C82 C83 1.334(14) . ?
C85 C86 1.416(13) . ?
C86 C87 1.368(14) . ?
C86 C94 1.452(14) . ?
C87 C88 1.384(15) . ?
C88 C89 1.406(15) . ?
C89 C95 1.411(17) . ?
C90 C91 1.390(17) . ?
C90 C95 1.387(15) . ?
C91 C92 1.311(16) . ?
C92 C93 1.353(13) . ?
C93 C94 1.341(13) . ?
C94 C95 1.420(15) . ?
C97 C102 1.412(14) . ?
C97 C98 1.461(14) . ?
C98 C99 1.436(13) . ?
C99 C100 1.336(12) . ?
C100 C101 1.389(13) . ?
C100 C103 1.525(13) . ?
C101 C102 1.355(13) . ?
C104 C105 1.467(12) . ?
C105 C106 1.406(12) . ?
C105 C113 1.458(12) . ?
C106 C107 1.480(13) . ?
C107 C108 1.300(13) . ?
C108 C114 1.445(16) . ?
C109 C110 1.426(13) . ?
C109 C114 1.493(15) . ?
C110 C111 1.392(14) . ?
C111 C112 1.355(15) . ?
C112 C113 1.431(14) . ?
C113 C114 1.490(16) . ?
O201 C203 1.210(13) . ?
N201 C202 1.10(3) . ?
N201 C203 1.272(18) . ?
N201 C201 1.409(19) . ?
O202 C206 1.230(12) . ?
N202 C206 1.311(12) . ?
N202 C204 1.476(13) . ?
N202 C205 1.485(13) . ?
O203 C209 1.130(14) . ?
N203 C209 1.228(16) . ?
N203 C208 1.381(17) . ?
N203 C207 1.408(16) . ?
O204 C212 1.222(18) . ?
N204 C212 1.200(18) . ?
N204 C211 1.28(2) . ?
N204 C210 1.54(2) . ?
N205 C215 1.13(3) . ?
N205 C213 1.41(4) . ?
N205 C214 1.49(3) . ?
O205 C215 1.11(3) . ?
O206 C218 1.27(3) . ?
C216 N206 1.426(17) . ?
C217 N206 1.416(17) . ?
C218 N206 1.319(17) . ?
C300 O300 1.060(12) 2_755 ?
C300 O300 1.060(12) . ?

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
O10 Ce1 O8 83.9(2) 2_756 . ?
O10 Ce1 O6 83.2(2) 2_756 . ?
O8 Ce1 O6 92.0(2) . . ?
O10 Ce1 O5 89.3(2) 2_756 . ?
O8 Ce1 O5 137.8(2) . . ?
O6 Ce1 O5 128.6(2) . . ?
O10 Ce1 O7 145.9(2) 2_756 . ?
O8 Ce1 O7 128.9(2) . . ?
O6 Ce1 O7 86.2(2) . . ?
O5 Ce1 O7 72.4(2) . . ?
O10 Ce1 O9 130.0(2) 2_756 2_756 ?
O8 Ce1 O9 83.4(2) . 2_756 ?
O6 Ce1 O9 145.3(2) . 2_756 ?
O5 Ce1 O9 69.5(2) . 2_756 ?
O7 Ce1 O9 70.84(19) . 2_756 ?
O10 Ce1 N16 144.8(2) 2_756 . ?
O8 Ce1 N16 67.4(2) . . ?
O6 Ce1 N16 78.0(2) . . ?
O5 Ce1 N16 125.7(2) . . ?
O7 Ce1 N16 62.3(2) . . ?
O9 Ce1 N16 68.5(2) 2_756 . ?
O10 Ce1 N12 75.3(2) 2_756 . ?
O8 Ce1 N12 152.0(2) . . ?
O6 Ce1 N12 67.3(2) . . ?
O5 Ce1 N12 61.6(2) . . ?
O7 Ce1 N12 70.7(2) . . ?
O9 Ce1 N12 124.4(2) 2_756 . ?
N16 Ce1 N12 122.4(3) . . ?
O10 Ce1 N20 68.0(2) 2_756 2_756 ?
O8 Ce1 N20 73.1(2) . 2_756 ?
O6 Ce1 N20 148.5(2) . 2_756 ?
O5 Ce1 N20 65.8(2) . 2_756 ?
O7 Ce1 N20 124.8(2) . 2_756 ?
O9 Ce1 N20 62.0(2) 2_756 2_756 ?
N16 Ce1 N20 118.7(2) . 2_756 ?
N12 Ce1 N20 114.7(3) . 2_756 ?
O4 Ce2 O12 82.7(3) 2_756 . ?
O4 Ce2 O2 86.4(3) 2_756 . ?
O12 Ce2 O2 87.1(3) . . ?
O4 Ce2 O3 129.4(2) 2_756 2_756 ?
O12 Ce2 O3 145.6(3) . 2_756 ?
O2 Ce2 O3 83.5(3) . 2_756 ?
O4 Ce2 O1 142.2(3) 2_756 . ?
O12 Ce2 O1 88.0(2) . . ?
O2 Ce2 O1 129.8(3) . . ?
O3 Ce2 O1 73.3(2) 2_756 . ?
O4 Ce2 O11 89.7(3) 2_756 . ?
O12 Ce2 O11 127.9(2) . . ?
O2 Ce2 O11 143.9(3) . . ?
O3 Ce2 O11 71.6(3) 2_756 . ?
O1 Ce2 O11 67.6(2) . . ?
O4 Ce2 N8 67.2(2) 2_756 2_756 ?
O12 Ce2 N8 147.4(2) . 2_756 ?
O2 Ce2 N8 79.2(3) . 2_756 ?
O3 Ce2 N8 62.2(2) 2_756 2_756 ?
O1 Ce2 N8 123.4(2) . 2_756 ?
O11 Ce2 N8 66.4(3) . 2_756 ?
O4 Ce2 N24 74.8(2) 2_756 . ?
O12 Ce2 N24 66.2(3) . . ?
O2 Ce2 N24 148.7(3) . . ?
O3 Ce2 N24 127.8(3) 2_756 . ?
O1 Ce2 N24 68.0(2) . . ?
O11 Ce2 N24 62.1(3) . . ?
N8 Ce2 N24 114.5(3) 2_756 . ?
O4 Ce2 N4 146.4(3) 2_756 . ?
O12 Ce2 N4 75.8(3) . . ?
O2 Ce2 N4 67.2(3) . . ?
O3 Ce2 N4 70.0(3) 2_756 . ?
O1 Ce2 N4 63.2(3) . . ?
O11 Ce2 N4 123.9(3) . . ?
N8 Ce2 N4 123.7(3) 2_756 . ?
N24 Ce2 N4 117.7(3) . . ?
C8 O1 Ce2 123.8(7) . . ?
C11 O2 Ce2 145.2(10) . . ?
C27 O3 Ce2 126.5(8) . 2_756 ?
C30 O4 Ce2 149.5(6) . 2_756 ?
C46 O5 Ce1 123.5(6) . . ?
C49 O6 Ce1 146.1(7) . . ?
C65 O7 Ce1 125.7(6) . . ?
C68 O8 Ce1 146.6(6) . . ?
C103 O9 Ce1 121.4(6) . 2_756 ?
C106 O10 Ce1 141.8(6) . 2_756 ?
C84 O11 Ce2 122.8(8) . . ?
C87 O12 Ce2 147.4(8) . . ?
C20 N1 C1 116.1(8) . . ?
C1 N2 C2 126.3(8) . . ?
C8 N3 N4 116.1(10) . . ?
C9 N4 N3 114.2(10) . . ?
C9 N4 Ce2 132.3(8) . . ?
N3 N4 Ce2 113.2(7) . . ?
C39 N5 C20 111.2(8) . . ?
C20 N6 C21 128.0(8) . . ?
C27 N7 N8 109.0(9) . . ?
C28 N8 N7 111.6(8) . . ?
C28 N8 Ce2 133.0(6) . 2_756 ?
N7 N8 Ce2 114.5(5) . 2_756 ?
C1 N9 C39 117.1(8) . . ?
C39 N10 C40 131.6(8) . . ?
C46 N11 N12 111.6(8) . . ?
C47 N12 N11 114.0(8) . . ?
C47 N12 Ce1 129.6(7) . . ?
N11 N12 Ce1 116.3(6) . . ?
C58 N13 C96 110.2(9) . . ?
C65 N15 N16 114.4(8) . . ?
C66 N16 N15 111.1(8) . . ?
C66 N16 Ce1 132.9(7) . . ?
N15 N16 Ce1 116.0(6) . . ?
C96 N17 C77 111.7(9) . . ?
C96 N18 C97 132.8(10) . . ?
N20 N19 C103 117.7(8) . . ?
C104 N20 N19 112.4(8) . . ?
C104 N20 Ce1 133.4(6) . 2_756 ?
N19 N20 Ce1 113.9(5) . 2_756 ?
C58 N21 C77 109.1(10) . . ?
C78 N22 C77 132.3(10) . . ?
N24 N23 C84 118.2(10) . . ?
C85 N24 N23 116.8(9) . . ?
C85 N24 Ce2 129.7(7) . . ?
N23 N24 Ce2 113.2(6) . . ?
N2 C1 N9 123.4(8) . . ?
N2 C1 N1 113.4(9) . . ?
N9 C1 N1 123.2(10) . . ?
C3 C2 C7 118.1(10) . . ?
C3 C2 N2 130.2(10) . . ?
C7 C2 N2 111.7(10) . . ?
C2 C3 C4 120.2(10) . . ?
C3 C4 C5 123.9(9) . . ?
C6 C5 C4 115.1(10) . . ?
C6 C5 C8 125.6(11) . . ?
C4 C5 C8 119.1(10) . . ?
C5 C6 C7 122.8(12) . . ?
C2 C7 C6 119.2(12) . . ?
O1 C8 N3 121.7(10) . . ?
O1 C8 C5 121.4(11) . . ?
N3 C8 C5 116.8(12) . . ?
N4 C9 C10 126.5(13) . . ?
C9 C10 C11 122.3(15) . . ?
C9 C10 C15 123.1(17) . . ?
C11 C10 C15 113.4(15) . . ?
O2 C11 C10 122.7(13) . . ?
O2 C11 C12 112.0(16) . . ?
C10 C11 C12 125.2(15) . . ?
C13 C12 C11 115.5(17) . . ?
C12 C13 C14 122.5(16) . . ?
C15 C14 C13 117.7(17) . . ?
C15 C14 C19 127.8(18) . . ?
C13 C14 C19 114.5(15) . . ?
C14 C15 C10 125.0(18) . . ?
C14 C15 C16 117.6(17) . . ?
C10 C15 C16 117.2(15) . . ?
C17 C16 C15 113.7(17) . . ?
C16 C17 C18 126.0(19) . . ?
C19 C18 C17 123(2) . . ?
C18 C19 C14 110.7(19) . . ?
N1 C20 N6 120.9(8) . . ?
N1 C20 N5 126.6(8) . . ?
N6 C20 N5 112.5(8) . . ?
N6 C21 C22 126.8(8) . . ?
N6 C21 C26 113.6(9) . . ?
C22 C21 C26 119.6(9) . . ?
C23 C22 C21 121.2(9) . . ?
C22 C23 C24 120.3(9) . . ?
C23 C24 C25 120.6(8) . . ?
C23 C24 C27 113.9(10) . . ?
C25 C24 C27 124.5(9) . . ?
C26 C25 C24 121.6(9) . . ?
C25 C26 C21 116.0(10) . . ?
O3 C27 N7 124.6(11) . . ?
O3 C27 C24 122.2(11) . . ?
N7 C27 C24 111.9(13) . . ?
N8 C28 C29 127.0(11) . . ?
C30 C29 C37 118.6(9) . . ?
C30 C29 C28 118.8(11) . . ?
C37 C29 C28 122.0(11) . . ?
O4 C30 C29 123.5(10) . . ?
O4 C30 C31 116.6(10) . . ?
C29 C30 C31 119.9(10) . . ?
C32 C31 C30 118.1(10) . . ?
C31 C32 C38 123.4(10) . . ?
C34 C33 C38 125.2(15) . . ?
C33 C34 C35 117.4(16) . . ?
C34 C35 C36 117.7(15) . . ?
C37 C36 C35 123.4(13) . . ?
C36 C37 C38 115.9(12) . . ?
C36 C37 C29 123.0(11) . . ?
C38 C37 C29 121.1(11) . . ?
C32 C38 C33 121.4(12) . . ?
C32 C38 C37 118.9(10) . . ?
C33 C38 C37 119.7(13) . . ?
N10 C39 N9 115.3(8) . . ?
N10 C39 N5 118.9(9) . . ?
N9 C39 N5 125.7(9) . . ?
C41 C40 C45 118.1(10) . . ?
C41 C40 N10 116.7(9) . . ?
C45 C40 N10 125.2(9) . . ?
C40 C41 C42 121.8(11) . . ?
C41 C42 C43 121.2(10) . . ?
C44 C43 C42 115.3(10) . . ?
C44 C43 C46 118.7(9) . . ?
C42 C43 C46 126.0(10) . . ?
C45 C44 C43 122.8(9) . . ?
C44 C45 C40 120.5(9) . . ?
O5 C46 N11 124.7(9) . . ?
O5 C46 C43 119.6(9) . . ?
N11 C46 C43 115.7(10) . . ?
N12 C47 C48 125.6(10) . . ?
C49 C48 C47 121.8(10) . . ?
C49 C48 C53 120.2(11) . . ?
C47 C48 C53 117.7(11) . . ?
O6 C49 C48 122.3(11) . . ?
O6 C49 C50 120.2(11) . . ?
C48 C49 C50 117.1(10) . . ?
C51 C50 C49 121.1(12) . . ?
C50 C51 C52 125.8(12) . . ?
C51 C52 C53 114.0(12) . . ?
C51 C52 C57 129.7(13) . . ?
C53 C52 C57 116.1(14) . . ?
C52 C53 C54 115.4(12) . . ?
C52 C53 C48 120.8(13) . . ?
C54 C53 C48 123.4(12) . . ?
C55 C54 C53 117.3(14) . . ?
C56 C55 C54 125.9(17) . . ?
C57 C56 C55 113.7(15) . . ?
C56 C57 C52 130.6(15) . . ?
N13 C58 N21 131.1(12) . . ?
N13 C58 N14 113.9(11) . . ?
N21 C58 N14 114.9(12) . . ?
N13 C58 N14' 103.2(13) . . ?
N21 C58 N14' 117.8(13) . . ?
N14 C58 N14' 35.3(10) . . ?
C58 N14 C59 129.5(12) . . ?
C60 C59 C64 121.6(18) . . ?
C60 C59 N14 125.7(16) . . ?
C64 C59 N14 112.7(15) . . ?
C59 C60 C61 119.6(18) . . ?
C62 C61 C60 120.9(16) . . ?
C62 C63 C64 120.2(17) . . ?
C59 C64 C63 119.9(18) . . ?
C63 C62 C61 116.6(14) . . ?
C63 C62 C65 127.6(13) . . ?
C61 C62 C65 115.7(13) . . ?
C60' C59' C64' 113(2) . . ?
C60' C59' N14' 127(2) . . ?
C64' C59' N14' 116(2) . . ?
C59' C60' C61' 127(2) . . ?
C62' C61' C60' 112(2) . . ?
C63' C62' C61' 125(2) . . ?
C63' C62' C65 121(2) . . ?
C61' C62' C65 114.0(19) . . ?
C62' C63' C64' 113(2) . . ?
C63' C64' C59' 125(2) . . ?
C59' N14' C58 121.8(19) . . ?
O7 C65 N15 120.5(9) . . ?
O7 C65 C62 123.2(10) . . ?
N15 C65 C62 116.3(10) . . ?
O7 C65 C62' 118.6(14) . . ?
N15 C65 C62' 116.3(13) . . ?
C62 C65 C62' 24.3(12) . . ?
N16 C66 C67 121.4(10) . . ?
C68 C67 C75 121.3(9) . . ?
C68 C67 C66 121.7(10) . . ?
C75 C67 C66 116.3(10) . . ?
O8 C68 C67 122.3(9) . . ?
O8 C68 C69 116.2(9) . . ?
C67 C68 C69 121.5(10) . . ?
C70 C69 C68 117.5(10) . . ?
C69 C70 C76 123.7(10) . . ?
C72 C71 C76 116.4(11) . . ?
C73 C72 C71 123.0(13) . . ?
C74 C73 C72 116.7(13) . . ?
C73 C74 C75 127.5(12) . . ?
C74 C75 C67 126.7(10) . . ?
C74 C75 C76 115.5(11) . . ?
C67 C75 C76 117.4(10) . . ?
C75 C76 C70 118.3(10) . . ?
C75 C76 C71 120.6(11) . . ?
C70 C76 C71 121.0(11) . . ?
N17 C77 N21 129.1(10) . . ?
N17 C77 N22 116.7(10) . . ?
N21 C77 N22 114.1(10) . . ?
N22 C78 C83 126.2(12) . . ?
N22 C78 C79 112.5(12) . . ?
C83 C78 C79 120.8(12) . . ?
C78 C79 C80 114.0(12) . . ?
C81 C80 C79 121.0(11) . . ?
C82 C81 C80 120.1(11) . . ?
C82 C81 C84 120.1(10) . . ?
C80 C81 C84 118.8(12) . . ?
C81 C82 C83 122.6(11) . . ?
C82 C83 C78 120.3(11) . . ?
O11 C84 N23 119.7(12) . . ?
O11 C84 C81 122.7(10) . . ?
N23 C84 C81 117.6(11) . . ?
N24 C85 C86 127.0(11) . . ?
C87 C86 C85 119.4(10) . . ?
C87 C86 C94 124.4(10) . . ?
C85 C86 C94 116.1(11) . . ?
O12 C87 C86 124.2(10) . . ?
O12 C87 C88 120.2(12) . . ?
C86 C87 C88 115.1(10) . . ?
C87 C88 C89 125.5(13) . . ?
C88 C89 C95 117.8(13) . . ?
C91 C90 C95 119.5(13) . . ?
C92 C91 C90 118.7(13) . . ?
C91 C92 C93 121.8(13) . . ?
C94 C93 C92 124.1(12) . . ?
C93 C94 C95 115.1(11) . . ?
C93 C94 C86 128.1(11) . . ?
C95 C94 C86 116.8(11) . . ?
C90 C95 C89 119.2(15) . . ?
C90 C95 C94 120.5(13) . . ?
C89 C95 C94 120.1(12) . . ?
N17 C96 N18 112.2(10) . . ?
N17 C96 N13 128.2(10) . . ?
N18 C96 N13 119.5(10) . . ?
N18 C97 C102 118.2(11) . . ?
N18 C97 C98 122.3(11) . . ?
C102 C97 C98 119.1(10) . . ?
C99 C98 C97 116.5(10) . . ?
C100 C99 C98 121.2(10) . . ?
C99 C100 C101 121.4(10) . . ?
C99 C100 C103 116.7(10) . . ?
C101 C100 C103 121.7(10) . . ?
C102 C101 C100 121.2(10) . . ?
C101 C102 C97 120.2(11) . . ?
O9 C103 N19 119.9(9) . . ?
O9 C103 C100 120.9(10) . . ?
N19 C103 C100 119.2(10) . . ?
N20 C104 C105 120.8(9) . . ?
C106 C105 C113 123.1(10) . . ?
C106 C105 C104 121.8(8) . . ?
C113 C105 C104 115.0(9) . . ?
O10 C106 C105 123.8(9) . . ?
O10 C106 C107 117.7(9) . . ?
C105 C106 C107 118.0(10) . . ?
C108 C107 C106 122.9(11) . . ?
C107 C108 C114 119.7(11) . . ?
C110 C109 C114 118.5(14) . . ?
C111 C110 C109 123.3(15) . . ?
C112 C111 C110 121.2(14) . . ?
C111 C112 C113 120.1(12) . . ?
C112 C113 C105 124.6(10) . . ?
C112 C113 C114 122.2(10) . . ?
C105 C113 C114 113.2(10) . . ?
C108 C114 C113 122.9(10) . . ?
C108 C114 C109 122.6(13) . . ?
C113 C114 C109 114.5(13) . . ?
C202 N201 C203 119(2) . . ?
C202 N201 C201 111(2) . . ?
C203 N201 C201 128.9(12) . . ?
O201 C203 N201 120.3(15) . . ?
C206 N202 C204 122.8(10) . . ?
C206 N202 C205 115.2(10) . . ?
C204 N202 C205 122.0(10) . . ?
O202 C206 N202 132.3(11) . . ?
C209 N203 C208 126.3(13) . . ?
C209 N203 C207 124.3(12) . . ?
C208 N203 C207 108.7(12) . . ?
O203 C209 N203 132.0(16) . . ?
C212 N204 C211 119.4(19) . . ?
C212 N204 C210 109.3(17) . . ?
C211 N204 C210 130.7(18) . . ?
N204 C212 O204 128.9(19) . . ?
C215 N205 C213 129(3) . . ?
C215 N205 C214 123(3) . . ?
C213 N205 C214 104.9(17) . . ?
O205 C215 N205 133(4) . . ?
O206 C218 N206 126(2) . . ?
C218 N206 C217 121.0(14) . . ?
C218 N206 C216 121.4(15) . . ?
C217 N206 C216 113.8(13) . . ?
O300 C300 O300 139(2) 2_755 . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.774
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.081

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 -0.007 0.016 -0.015 6846 1000 ' '
2 0.500 0.390 0.500 41 10 ' '
3 1.000 0.890 0.500 41 10 ' '
4 0.000 0.628 0.500 56 14 ' '
5 0.500 0.128 0.500 56 14 ' '
_platon_squeeze_details          
;
;
_database_code_depnum_ccdc_archive 'CCDC 973898'
#######################################################################
#
#                 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_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C172 H171 Ce4 N33 O36'
_chemical_formula_weight         3836.90

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           Monoclinic
_symmetry_space_group_name_H-M   'C2/c  '

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

_cell_length_a                   29.074(4)
_cell_length_b                   22.851(3)
_cell_length_c                   33.440(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 112.605(2)
_cell_angle_gamma                90.00
_cell_volume                     20510(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7816
_exptl_absorpt_coefficient_mu    0.942
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.7653
_exptl_absorpt_correction_T_max  0.8125
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_reflns_number            49704
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_av_sigmaI/netI    0.0875
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         1.90
_diffrn_reflns_theta_max         25.00
_reflns_number_total             18005
_reflns_number_gt                11712
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. All the non-hydrogen atoms 
 were refined anisotropically. Except the solvent methanol and water 
 molecules, hydrogen atoms within the ligand backbones and solvent DMF 
 molecules were fixed geometrically at calculated distances and allowed to 
 ride on the parent non-hydrogen atoms. Thermal parameters on adjacent 
 atoms of several solvent DMF molecules were restrained to be similar. 
 The SQUEEZE protocol inside PLATON was used to remove the void electron density.
;

_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)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         18005
_refine_ls_number_parameters     1216
_refine_ls_number_restraints     243
_refine_ls_R_factor_all          0.0963
_refine_ls_R_factor_gt           0.0593
_refine_ls_wR_factor_ref         0.1832
_refine_ls_wR_factor_gt          0.1667
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.004
_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 -0.648893(8) 0.556058(11) 0.534948(7) 0.02812(6) Uani 1 1 d . . .
Ce2 Ce -0.295688(8) 0.825070(11) 0.699566(7) 0.03180(6) Uani 1 1 d . . .
O1 O -0.56413(9) 0.54318(12) 0.58883(8) 0.0311(8) Uani 1 1 d . . .
O2 O -0.71371(10) 0.49972(13) 0.52321(9) 0.0384(8) Uani 1 1 d . . .
O3 O -0.30606(10) 0.72822(12) 0.72822(8) 0.0352(8) Uani 1 1 d . . .
O4 O -0.24282(10) 0.89532(13) 0.73298(9) 0.0391(8) Uani 1 1 d . . .
O5 O -0.35129(9) 0.57333(12) 0.89597(8) 0.0314(8) Uani 1 1 d . . .
O6 O -0.31171(10) 0.59989(13) 1.02708(8) 0.0392(9) Uani 1 1 d . . .
O7 O -0.66891(10) 0.83608(13) 0.74514(8) 0.0353(8) Uani 1 1 d . . .
O8 O -0.69406(10) 0.88281(13) 0.85528(9) 0.0380(8) Uani 1 1 d . . .
O9 O -0.60736(9) 0.65235(12) 0.55997(8) 0.0316(7) Uani 1 1 d . . .
O10 O -0.62978(10) 0.48822(12) 0.49664(8) 0.0338(8) Uani 1 1 d . . .
O11 O -0.38073(9) 0.80784(12) 0.66883(8) 0.0356(8) Uani 1 1 d . . .
O12 O -0.23272(10) 0.78200(13) 0.68937(9) 0.0398(8) Uani 1 1 d . . .
N1 N -0.58126(12) 0.46758(15) 0.62247(10) 0.0319(10) Uani 1 1 d . . .
H1A H -0.5725 0.4431 0.6436 0.038 Uiso 1 1 calc R . .
N2 N -0.62573(11) 0.46158(15) 0.58654(10) 0.0303(9) Uani 1 1 d . . .
N3 N -0.25145(12) 0.74525(16) 0.79581(11) 0.0379(10) Uani 1 1 d . . .
H3A H -0.2361 0.7327 0.8218 0.046 Uiso 1 1 calc R . .
N4 N -0.23790(12) 0.79707(15) 0.78168(10) 0.0353(9) Uani 1 1 d . . .
N5 N -0.28957(12) 0.64260(16) 0.91621(10) 0.0355(10) Uani 1 1 d . . .
H5A H -0.2707 0.6672 0.9103 0.043 Uiso 1 1 calc R . .
N6 N -0.28758(11) 0.63202(16) 0.95748(10) 0.0319(10) Uani 1 1 d . . .
N7 N -0.62069(13) 0.91165(16) 0.77578(11) 0.0438(10) Uani 1 1 d . . .
H7A H -0.5966 0.9349 0.7780 0.053 Uiso 1 1 calc R . .
N8 N -0.65128(13) 0.91989(16) 0.79927(11) 0.0403(10) Uani 1 1 d . . .
N9 N -0.54952(12) 0.63950(14) 0.53175(10) 0.0306(9) Uani 1 1 d . . .
H9B H -0.5237 0.6522 0.5279 0.037 Uiso 1 1 calc R . .
N10 N -0.57485(12) 0.58974(15) 0.51035(10) 0.0302(9) Uani 1 1 d . . .
N11 N -0.38070(12) 0.74161(16) 0.61659(11) 0.0384(10) Uani 1 1 d . . .
H11B H -0.3956 0.7184 0.5953 0.046 Uiso 1 1 calc R . .
N12 N -0.32930(11) 0.75346(15) 0.63371(10) 0.0322(9) Uani 1 1 d . . .
C1 C -0.38294(14) 0.60105(18) 0.76563(12) 0.0294(11) Uani 1 1 d . . .
C2 C -0.35385(14) 0.64016(18) 0.75361(12) 0.0309(11) Uani 1 1 d . . .
H2B H -0.3609 0.6466 0.7244 0.037 Uiso 1 1 calc R . .
C3 C -0.31465(15) 0.66959(18) 0.78444(12) 0.0313(11) Uani 1 1 d . . .
C4 C -0.30337(14) 0.65966(18) 0.82820(12) 0.0308(11) Uani 1 1 d . . .
H4B H -0.2768 0.6790 0.8491 0.037 Uiso 1 1 calc R . .
C5 C -0.33216(14) 0.62053(18) 0.84032(12) 0.0293(11) Uani 1 1 d . . .
C6 C -0.37109(14) 0.59156(18) 0.80929(12) 0.0291(11) Uani 1 1 d . . .
H6B H -0.3898 0.5651 0.8179 0.035 Uiso 1 1 calc R . .
C7 C -0.42866(15) 0.57635(18) 0.73067(12) 0.0307(11) Uani 1 1 d . . .
C8 C -0.44213(16) 0.51833(19) 0.72951(13) 0.0388(13) Uani 1 1 d . . .
H8A H -0.4237 0.4939 0.7523 0.047 Uiso 1 1 calc R . .
C9 C -0.48233(15) 0.4955(2) 0.69533(13) 0.0393(13) Uani 1 1 d . . .
H9A H -0.4902 0.4561 0.6950 0.047 Uiso 1 1 calc R . .
C10 C -0.51037(14) 0.53117(18) 0.66207(12) 0.0308(11) Uani 1 1 d . . .
C11 C -0.49882(16) 0.59058(19) 0.66420(13) 0.0382(13) Uani 1 1 d . . .
H11A H -0.5184 0.6154 0.6422 0.046 Uiso 1 1 calc R . .
C12 C -0.45955(16) 0.61288(19) 0.69769(13) 0.0393(13) Uani 1 1 d . . .
H12A H -0.4531 0.6528 0.6988 0.047 Uiso 1 1 calc R . .
C13 C -0.55318(13) 0.51295(18) 0.62223(12) 0.0292(11) Uani 1 1 d . . .
C14 C -0.65148(16) 0.4153(2) 0.58554(14) 0.0406(13) Uani 1 1 d . . .
H14A H -0.6370 0.3873 0.6069 0.049 Uiso 1 1 calc R . .
C15 C -0.70072(15) 0.4031(2) 0.55417(13) 0.0401(13) Uani 1 1 d . . .
C16 C -0.72089(17) 0.3479(2) 0.55501(16) 0.0514(15) Uani 1 1 d . . .
H16A H -0.7015 0.3200 0.5745 0.062 Uiso 1 1 calc R . .
C17 C -0.7678(2) 0.3338(2) 0.52833(17) 0.0650(18) Uani 1 1 d . . .
H17A H -0.7801 0.2963 0.5288 0.078 Uiso 1 1 calc R . .
C18 C -0.79736(19) 0.3757(3) 0.50027(16) 0.0658(17) Uani 1 1 d . . .
H18A H -0.8301 0.3666 0.4827 0.079 Uiso 1 1 calc R . .
C19 C -0.77907(16) 0.4310(2) 0.49796(14) 0.0473(14) Uani 1 1 d . . .
H19A H -0.7994 0.4583 0.4786 0.057 Uiso 1 1 calc R . .
C20 C -0.72985(15) 0.4460(2) 0.52483(13) 0.0377(12) Uani 1 1 d . . .
C21 C -0.28937(14) 0.71581(18) 0.76721(12) 0.0318(11) Uani 1 1 d . . .
C22 C -0.20770(16) 0.8288(2) 0.81268(14) 0.0430(13) Uani 1 1 d . . .
H22A H -0.1938 0.8121 0.8401 0.052 Uiso 1 1 calc R . .
C23 C -0.19401(18) 0.8884(2) 0.80768(15) 0.0529(15) Uani 1 1 d . . .
C24 C -0.1610(2) 0.9166(2) 0.84527(17) 0.0669(18) Uani 1 1 d . . .
H24A H -0.1471 0.8956 0.8709 0.080 Uiso 1 1 calc R . .
C25 C -0.1491(3) 0.9743(3) 0.8448(2) 0.096(3) Uani 1 1 d . . .
H25A H -0.1277 0.9922 0.8700 0.115 Uiso 1 1 calc R . .
C26 C -0.1693(2) 1.0071(3) 0.80575(19) 0.082(2) Uani 1 1 d . . .
H26A H -0.1615 1.0465 0.8054 0.099 Uiso 1 1 calc R . .
C27 C -0.20078(19) 0.9800(2) 0.76837(17) 0.0603(17) Uani 1 1 d . . .
H27A H -0.2138 1.0014 0.7428 0.072 Uiso 1 1 calc R . .
C28 C -0.21359(17) 0.9199(2) 0.76817(15) 0.0489(14) Uani 1 1 d . . .
C29 C -0.32315(13) 0.61120(18) 0.88735(12) 0.0280(11) Uani 1 1 d . . .
C30 C -0.25624(16) 0.6638(2) 0.98628(14) 0.0467(14) Uani 1 1 d . . .
H30A H -0.2375 0.6889 0.9766 0.056 Uiso 1 1 calc R . .
C31 C -0.24594(16) 0.6661(2) 1.03225(14) 0.0440(14) Uani 1 1 d . . .
C32 C -0.2072(2) 0.7009(3) 1.05973(16) 0.0647(18) Uani 1 1 d . . .
H32A H -0.1884 0.7221 1.0477 0.078 Uiso 1 1 calc R . .
C33 C -0.19549(19) 0.7055(3) 1.10312(15) 0.0687(19) Uani 1 1 d . . .
H33A H -0.1704 0.7306 1.1200 0.082 Uiso 1 1 calc R . .
C34 C -0.22165(19) 0.6722(3) 1.12125(15) 0.0614(18) Uani 1 1 d . . .
H34A H -0.2133 0.6736 1.1510 0.074 Uiso 1 1 calc R . .
C35 C -0.26044(17) 0.6363(2) 1.09583(14) 0.0502(15) Uani 1 1 d . . .
H35A H -0.2775 0.6137 1.1087 0.060 Uiso 1 1 calc R . .
C36 C -0.27400(16) 0.6339(2) 1.05084(13) 0.0394(13) Uani 1 1 d . . .
C37 C -0.52705(14) 0.77712(18) 0.64806(12) 0.0318(11) Uani 1 1 d . . .
C38 C -0.55533(14) 0.73947(18) 0.61521(12) 0.0324(11) Uani 1 1 d . . .
H38A H -0.5885 0.7328 0.6107 0.039 Uiso 1 1 calc R . .
C39 C -0.53476(13) 0.71133(18) 0.58861(12) 0.0292(11) Uani 1 1 d . . .
C40 C -0.48537(14) 0.72264(18) 0.59454(12) 0.0319(11) Uani 1 1 d . . .
H40A H -0.4715 0.7047 0.5768 0.038 Uiso 1 1 calc R . .
C41 C -0.45682(13) 0.76098(17) 0.62714(12) 0.0284(10) Uani 1 1 d . . .
C42 C -0.47827(14) 0.78851(18) 0.65302(12) 0.0325(11) Uani 1 1 d . . .
H42A H -0.4595 0.8150 0.6740 0.039 Uiso 1 1 calc R . .
C43 C -0.54933(14) 0.80233(19) 0.67773(13) 0.0331(12) Uani 1 1 d . . .
C44 C -0.54565(16) 0.8614(2) 0.68854(13) 0.0421(12) Uani 1 1 d . . .
H44A H -0.5262 0.8860 0.6793 0.050 Uiso 1 1 calc R . .
C45 C -0.57091(17) 0.8837(2) 0.71307(14) 0.0456(13) Uani 1 1 d . . .
H45A H -0.5688 0.9233 0.7198 0.055 Uiso 1 1 calc R . .
C46 C -0.59904(15) 0.8472(2) 0.72731(13) 0.0390(12) Uani 1 1 d . . .
C47 C -0.59984(15) 0.7882(2) 0.71897(13) 0.0399(12) Uani 1 1 d . . .
H47A H -0.6177 0.7634 0.7297 0.048 Uiso 1 1 calc R . .
C48 C -0.57469(14) 0.76508(19) 0.69489(13) 0.0340(11) Uani 1 1 d . . .
H48A H -0.5748 0.7249 0.6903 0.041 Uiso 1 1 calc R . .
C49 C -0.63189(15) 0.86516(18) 0.74977(12) 0.0331(11) Uani 1 1 d . . .
C50 C -0.64961(17) 0.9698(2) 0.81723(15) 0.0488(13) Uani 1 1 d . . .
H50A H -0.6301 0.9992 0.8127 0.059 Uiso 1 1 calc R . .
C51 C -0.67692(17) 0.9820(2) 0.84425(14) 0.0460(14) Uani 1 1 d . . .
C52 C -0.68151(19) 1.0414(2) 0.85390(17) 0.0577(15) Uani 1 1 d . . .
H52A H -0.6665 1.0700 0.8433 0.069 Uiso 1 1 calc R . .
C53 C -0.7080(2) 1.0577(2) 0.87889(18) 0.0634(17) Uani 1 1 d . . .
H53A H -0.7125 1.0970 0.8836 0.076 Uiso 1 1 calc R . .
C54 C -0.72744(18) 1.0146(2) 0.89650(16) 0.0575(15) Uani 1 1 d . . .
H54A H -0.7436 1.0250 0.9146 0.069 Uiso 1 1 calc R . .
C55 C -0.72345(16) 0.9569(2) 0.88790(15) 0.0456(13) Uani 1 1 d . . .
H55A H -0.7380 0.9289 0.8996 0.055 Uiso 1 1 calc R . .
C56 C -0.69811(16) 0.9385(2) 0.86207(14) 0.0404(13) Uani 1 1 d . . .
C57 C -0.56676(14) 0.66661(17) 0.55822(12) 0.0280(11) Uani 1 1 d . . .
C58 C -0.55404(14) 0.56397(18) 0.48738(12) 0.0314(11) Uani 1 1 d . . .
H58A H -0.5268 0.5822 0.4847 0.038 Uiso 1 1 calc R . .
C59 C -0.57017(15) 0.50864(18) 0.46549(12) 0.0327(11) Uani 1 1 d . . .
C60 C -0.54542(14) 0.4881(2) 0.43973(13) 0.0365(12) Uani 1 1 d . . .
H60A H -0.5201 0.5108 0.4372 0.044 Uiso 1 1 calc R . .
C61 C -0.55715(17) 0.4351(2) 0.41778(14) 0.0432(13) Uani 1 1 d . . .
H61A H -0.5400 0.4222 0.4010 0.052 Uiso 1 1 calc R . .
C62 C -0.59528(16) 0.40207(19) 0.42161(14) 0.0391(13) Uani 1 1 d . . .
H62A H -0.6046 0.3671 0.4063 0.047 Uiso 1 1 calc R . .
C63 C -0.61960(16) 0.42016(19) 0.44772(13) 0.0382(13) Uani 1 1 d . . .
H63A H -0.6442 0.3964 0.4505 0.046 Uiso 1 1 calc R . .
C64 C -0.60804(14) 0.47350(18) 0.47003(12) 0.0297(11) Uani 1 1 d . . .
C65 C -0.40214(15) 0.77080(18) 0.63778(12) 0.0333(11) Uani 1 1 d . . .
C66 C -0.30564(14) 0.72677(19) 0.61358(13) 0.0357(12) Uani 1 1 d . . .
H66A H -0.3248 0.7042 0.5899 0.043 Uiso 1 1 calc R . .
C67 C -0.25289(15) 0.7279(2) 0.62365(13) 0.0383(12) Uani 1 1 d . . .
C68 C -0.23390(16) 0.6988(2) 0.59619(16) 0.0561(15) Uani 1 1 d . . .
H68A H -0.2564 0.6804 0.5717 0.067 Uiso 1 1 calc R . .
C69 C -0.18537(18) 0.6961(2) 0.60313(17) 0.0629(16) Uani 1 1 d . . .
H69A H -0.1748 0.6771 0.5836 0.076 Uiso 1 1 calc R . .
C70 C -0.15072(17) 0.7226(2) 0.64079(16) 0.0611(17) Uani 1 1 d . . .
H70A H -0.1168 0.7209 0.6465 0.073 Uiso 1 1 calc R . .
C71 C -0.16747(17) 0.7511(2) 0.66908(16) 0.0547(16) Uani 1 1 d . . .
H71A H -0.1445 0.7688 0.6937 0.066 Uiso 1 1 calc R . .
C72 C -0.21841(15) 0.7539(2) 0.66141(13) 0.0375(12) Uani 1 1 d . . .
O101 O 0.06111(13) 1.11818(17) 0.31511(12) 0.0735(13) Uani 1 1 d . . .
N101 N 0.10754(16) 1.1227(2) 0.27497(14) 0.0682(15) Uani 1 1 d . . .
C101 C 0.1108(3) 1.1436(3) 0.23412(19) 0.099(3) Uani 1 1 d . . .
H10H H 0.0803 1.1629 0.2168 0.148 Uiso 1 1 calc R . .
H10I H 0.1162 1.1109 0.2185 0.148 Uiso 1 1 calc R . .
H10J H 0.1380 1.1707 0.2407 0.148 Uiso 1 1 calc R . .
C102 C 0.1515(2) 1.0908(3) 0.30592(19) 0.079(2) Uani 1 1 d . . .
H10K H 0.1453 1.0802 0.3312 0.118 Uiso 1 1 calc R . .
H10L H 0.1804 1.1156 0.3142 0.118 Uiso 1 1 calc R . .
H10M H 0.1572 1.0561 0.2923 0.118 Uiso 1 1 calc R . .
C103 C 0.0678(2) 1.1347(3) 0.28393(18) 0.0650(18) Uani 1 1 d . . .
H10N H 0.0431 1.1578 0.2642 0.078 Uiso 1 1 calc R . .
N102 N 0.1370(2) 1.2659(3) 0.05425(18) 0.124(3) Uani 1 1 d . . .
O102 O 0.18289(14) 1.28681(18) 0.12322(12) 0.0756(14) Uani 1 1 d . . .
C104 C 0.1099(4) 1.2233(6) 0.0652(4) 0.291(8) Uani 1 1 d . . .
H10A H 0.1179 1.2245 0.0959 0.436 Uiso 1 1 calc R . .
H10B H 0.1181 1.1854 0.0574 0.436 Uiso 1 1 calc R . .
H10C H 0.0749 1.2304 0.0500 0.436 Uiso 1 1 calc R . .
C105 C 0.1284(3) 1.2680(5) 0.0093(2) 0.181(5) Uani 1 1 d . . .
H10D H 0.1468 1.2999 0.0041 0.272 Uiso 1 1 calc R . .
H10E H 0.0934 1.2737 -0.0073 0.272 Uiso 1 1 calc R . .
H10F H 0.1390 1.2320 0.0009 0.272 Uiso 1 1 calc R . .
C106 C 0.1736(2) 1.2856(3) 0.08578(19) 0.080(2) Uani 1 1 d . . .
H10G H 0.1980 1.3025 0.0779 0.097 Uiso 1 1 calc R . .
N103 N -0.07724(17) 0.8071(3) 0.52642(16) 0.0867(18) Uani 1 1 d . . .
O103 O -0.01372(12) 0.81646(16) 0.50472(11) 0.0577(11) Uani 1 1 d . . .
C107 C -0.1255(2) 0.7875(4) 0.5203(2) 0.129(3) Uani 1 1 d . . .
H10O H -0.1362 0.7588 0.4976 0.193 Uiso 1 1 calc R . .
H10P H -0.1481 0.8200 0.5125 0.193 Uiso 1 1 calc R . .
H10Q H -0.1250 0.7702 0.5466 0.193 Uiso 1 1 calc R . .
C108 C -0.0555(3) 0.8528(4) 0.5615(3) 0.153(4) Uani 1 1 d . . .
H10R H -0.0229 0.8637 0.5632 0.229 Uiso 1 1 calc R . .
H10S H -0.0531 0.8370 0.5888 0.229 Uiso 1 1 calc R . .
H10T H -0.0767 0.8867 0.5547 0.229 Uiso 1 1 calc R . .
C109 C -0.05387(19) 0.7976(3) 0.50130(17) 0.0630(17) Uani 1 1 d . . .
H10U H -0.0698 0.7733 0.4777 0.076 Uiso 1 1 calc R . .
N104 N 0.2097(3) 0.4875(3) 0.3642(2) 0.0369(19) Uani 0.50 1 d PU A .
O104 O 0.1754(7) 0.5222(7) 0.3072(5) 0.078(5) Uani 0.25 1 d PU A 1
O04' O 0.1224(4) 0.4736(6) 0.3311(4) 0.047(3) Uani 0.25 1 d PU B 2
C110 C 0.2522(4) 0.4733(4) 0.3974(3) 0.046(3) Uani 0.50 1 d PU . .
H11C H 0.2446 0.4504 0.4181 0.068 Uiso 0.50 1 calc PR . .
H11D H 0.2692 0.5084 0.4110 0.068 Uiso 0.50 1 calc PR . .
H11E H 0.2731 0.4511 0.3868 0.068 Uiso 0.50 1 calc PR . .
C111 C 0.1683(5) 0.4670(5) 0.3629(4) 0.076(3) Uani 0.50 1 d PU . .
H11J H 0.1697 0.4448 0.3866 0.092 Uiso 0.25 1 calc PR B 2
H11F H 0.1416 0.4823 0.3379 0.115 Uiso 0.25 1 calc PR B 1
H11G H 0.1634 0.4782 0.3886 0.115 Uiso 0.25 1 calc PR B 1
H11H H 0.1687 0.4251 0.3611 0.115 Uiso 0.25 1 calc PR B 1
C112 C 0.2065(4) 0.5185(4) 0.3285(3) 0.047(3) Uani 0.50 1 d PU . .
H11K H 0.1722 0.5218 0.3091 0.071 Uiso 0.25 1 calc PR A 2
H11L H 0.2249 0.4988 0.3140 0.071 Uiso 0.25 1 calc PR A 2
H11M H 0.2202 0.5569 0.3370 0.071 Uiso 0.25 1 calc PR A 2
H11I H 0.2345 0.5351 0.3259 0.057 Uiso 0.25 1 calc PR A 1
N106 N -0.3383(3) 0.8594(4) 0.2457(3) 0.072(2) Uani 0.50 1 d PU C .
O106 O -0.3840(9) 0.7996(9) 0.2054(7) 0.124(6) Uani 0.25 1 d PU C 1
O06' O -0.4114(8) 0.8901(9) 0.2264(7) 0.131(6) Uani 0.25 1 d PU C 2
C117 C -0.2922(3) 0.8736(4) 0.2689(3) 0.074(4) Uani 0.50 1 d PDU . .
H11Q H -0.2916 0.9096 0.2839 0.110 Uiso 0.50 1 calc PR . .
H11R H -0.2742 0.8784 0.2504 0.110 Uiso 0.50 1 calc PR . .
H11S H -0.2770 0.8432 0.2896 0.110 Uiso 0.50 1 calc PR . .
C118 C -0.3483(4) 0.8123(5) 0.2225(4) 0.090(4) Uani 0.50 1 d PDU . .
H11X H -0.3223 0.7895 0.2214 0.109 Uiso 0.25 1 calc PR C 1
H11N H -0.3837 0.8090 0.2071 0.136 Uiso 0.25 1 calc PR C 2
H11O H -0.3363 0.7789 0.2409 0.136 Uiso 0.25 1 calc PR C 2
H11P H -0.3324 0.8140 0.2021 0.136 Uiso 0.25 1 calc PR C 2
C116 C -0.3739(4) 0.8868(6) 0.2509(5) 0.124(5) Uani 0.50 1 d PDU . .
H11U H -0.4052 0.8718 0.2311 0.186 Uiso 0.25 1 calc PR C 1
H11V H -0.3716 0.9278 0.2455 0.186 Uiso 0.25 1 calc PR C 1
H11W H -0.3717 0.8815 0.2801 0.186 Uiso 0.25 1 calc PR C 1
H11T H -0.3673 0.9051 0.2774 0.149 Uiso 0.25 1 calc PR C 2
O1W O -1.03537(18) 0.5133(2) 0.3043(2) 0.150(2) Uani 1 1 d . . .
C300 C -0.8840(7) 0.5574(7) 0.4547(5) 0.132(7) Uani 0.50 1 d PU . .
O300 O -0.8820(10) 0.5824(10) 0.4249(8) 0.153(9) Uani 0.25 1 d PU . .
O30' O -0.8595(9) 0.5658(9) 0.4991(7) 0.128(8) Uani 0.25 1 d PU . .
N105 N -0.0530(5) 0.6209(6) 0.4467(5) 0.131(4) Uani 0.50 1 d PU . .
C114 C 0.0043(7) 0.6541(7) 0.4806(6) 0.150(7) Uani 0.50 1 d PU . .
H12C H -0.0002 0.6737 0.5042 0.225 Uiso 0.50 1 calc PR . .
H12D H 0.0145 0.6819 0.4641 0.225 Uiso 0.50 1 calc PR . .
H12E H 0.0294 0.6245 0.4918 0.225 Uiso 0.50 1 calc PR . .
O105 O -0.0397(8) 0.5580(11) 0.3997(6) 0.123(7) Uani 0.25 1 d PU D 1
O05' O -0.1035(8) 0.6431(9) 0.4516(7) 0.116(5) Uani 0.25 1 d PU D 2
C115 C -0.0926(7) 0.6198(8) 0.4513(6) 0.128(4) Uani 0.50 1 d PU D .
H12G H -0.1156 0.5953 0.4294 0.191 Uiso 0.25 1 calc PR E 1
H12H H -0.1058 0.6587 0.4487 0.191 Uiso 0.25 1 calc PR E 1
H12I H -0.0874 0.6044 0.4794 0.191 Uiso 0.25 1 calc PR E 1
H12F H -0.1064 0.5842 0.4544 0.153 Uiso 0.25 1 calc PR E 2
C113 C -0.0563(6) 0.5875(7) 0.4152(5) 0.113(4) Uani 0.50 1 d PU D .
H12J H -0.0895 0.5899 0.3964 0.136 Uiso 0.25 1 calc PR F 1
H11Y H -0.0900 0.5738 0.4014 0.170 Uiso 0.25 1 calc PR F 2
H11Z H -0.0343 0.5547 0.4259 0.170 Uiso 0.25 1 calc PR F 2
H12B H -0.0471 0.6088 0.3947 0.170 Uiso 0.25 1 calc PR F 2


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ce1 O6 2.189(3) 2_456 ?
Ce1 O2 2.189(3) . ?
Ce1 O10 2.214(3) . ?
Ce1 O5 2.342(3) 2_456 ?
Ce1 O1 2.448(2) . ?
Ce1 O9 2.495(3) . ?
Ce1 N6 2.617(4) 2_456 ?
Ce1 N2 2.683(3) . ?
Ce1 N10 2.695(4) . ?
Ce2 O8 2.185(3) 2_456 ?
Ce2 O4 2.206(3) . ?
Ce2 O12 2.217(3) . ?
Ce2 O11 2.318(3) . ?
Ce2 O7 2.450(3) 2_456 ?
Ce2 O3 2.476(3) . ?
Ce2 N12 2.613(3) . ?
Ce2 N8 2.668(4) 2_456 ?
Ce2 N4 2.688(3) . ?
O1 C13 1.246(5) . ?
O2 C20 1.322(5) . ?
O3 C21 1.237(4) . ?
O4 C28 1.286(5) . ?
O5 C29 1.297(5) . ?
O5 Ce1 2.342(3) 2_456 ?
O6 C36 1.329(5) . ?
O6 Ce1 2.189(3) 2_456 ?
O7 C49 1.223(5) . ?
O7 Ce2 2.450(3) 2_456 ?
O8 C56 1.306(5) . ?
O8 Ce2 2.185(3) 2_456 ?
O9 C57 1.248(5) . ?
O10 C64 1.318(5) . ?
O11 C65 1.298(5) . ?
O12 C72 1.326(5) . ?
N1 C13 1.321(5) . ?
N1 N2 1.393(4) . ?
N2 C14 1.290(6) . ?
N3 C21 1.331(5) . ?
N3 N4 1.387(5) . ?
N4 C22 1.293(5) . ?
N5 C29 1.294(5) . ?
N5 N6 1.380(5) . ?
N6 C30 1.269(5) . ?
N6 Ce1 2.617(4) 2_456 ?
N7 C49 1.332(5) . ?
N7 N8 1.407(5) . ?
N8 C50 1.281(6) . ?
N8 Ce2 2.668(4) 2_456 ?
N9 C57 1.326(5) . ?
N9 N10 1.394(4) . ?
N10 C58 1.289(6) . ?
N11 C65 1.294(6) . ?
N11 N12 1.406(4) . ?
N12 C66 1.286(6) . ?
C1 C6 1.382(5) . ?
C1 C2 1.392(6) . ?
C1 C7 1.503(5) . ?
C2 C3 1.383(5) . ?
C3 C4 1.390(6) . ?
C3 C21 1.521(6) . ?
C4 C5 1.388(6) . ?
C5 C6 1.376(5) . ?
C5 C29 1.507(5) . ?
C7 C8 1.379(6) . ?
C7 C12 1.399(5) . ?
C8 C9 1.385(5) . ?
C9 C10 1.366(5) . ?
C10 C11 1.394(6) . ?
C10 C13 1.491(5) . ?
C11 C12 1.354(5) . ?
C14 C15 1.440(5) . ?
C15 C16 1.396(7) . ?
C15 C20 1.416(6) . ?
C16 C17 1.350(6) . ?
C17 C18 1.385(7) . ?
C18 C19 1.384(7) . ?
C19 C20 1.409(5) . ?
C22 C23 1.446(7) . ?
C23 C24 1.411(6) . ?
C23 C28 1.418(7) . ?
C24 C25 1.364(8) . ?
C25 C26 1.421(8) . ?
C26 C27 1.380(7) . ?
C27 C28 1.422(7) . ?
C30 C31 1.450(6) . ?
C31 C32 1.396(6) . ?
C31 C36 1.409(7) . ?
C32 C33 1.361(7) . ?
C33 C34 1.371(8) . ?
C34 C35 1.389(7) . ?
C35 C36 1.402(6) . ?
C37 C42 1.388(6) . ?
C37 C38 1.389(5) . ?
C37 C43 1.493(6) . ?
C38 C39 1.404(6) . ?
C39 C40 1.396(6) . ?
C39 C57 1.489(5) . ?
C40 C41 1.396(5) . ?
C41 C42 1.396(6) . ?
C41 C65 1.506(6) . ?
C43 C48 1.387(6) . ?
C43 C44 1.390(6) . ?
C44 C45 1.391(7) . ?
C45 C46 1.375(7) . ?
C46 C47 1.374(6) . ?
C46 C49 1.482(6) . ?
C47 C48 1.384(6) . ?
C50 C51 1.441(7) . ?
C51 C52 1.413(7) . ?
C51 C56 1.415(7) . ?
C52 C53 1.388(8) . ?
C53 C54 1.375(8) . ?
C54 C55 1.365(7) . ?
C55 C56 1.398(7) . ?
C58 C59 1.446(6) . ?
C59 C60 1.399(6) . ?
C59 C64 1.417(6) . ?
C60 C61 1.388(6) . ?
C61 C62 1.388(7) . ?
C62 C63 1.381(7) . ?
C63 C64 1.401(6) . ?
C66 C67 1.438(6) . ?
C67 C72 1.407(5) . ?
C67 C68 1.407(7) . ?
C68 C69 1.340(7) . ?
C69 C70 1.412(7) . ?
C70 C71 1.382(8) . ?
C71 C72 1.404(6) . ?
O101 C103 1.192(7) . ?
N101 C103 1.329(8) . ?
N101 C101 1.484(8) . ?
N101 C102 1.490(7) . ?
N102 C106 1.259(7) . ?
N102 C104 1.387(15) . ?
N102 C105 1.425(10) . ?
O102 C106 1.175(7) . ?
N103 C109 1.286(8) . ?
N103 C107 1.410(8) . ?
N103 C108 1.516(10) . ?
O103 C109 1.208(6) . ?
N104 C111 1.277(15) . ?
N104 C110 1.346(10) . ?
N104 C112 1.361(12) . ?
O104 C112 0.915(17) . ?
O04' C111 1.358(15) . ?
N106 C116 1.280(16) . ?
N106 C118 1.294(14) . ?
N106 C117 1.304(12) . ?
O106 C118 1.02(2) . ?
O06' C116 1.09(2) . ?
C300 O300 1.17(3) . ?
C300 O30' 1.39(3) . ?
N105 C115 1.22(3) . ?
N105 C113 1.27(2) . ?
N105 O05' 1.62(3) . ?
N105 C114 1.78(2) . ?
O105 C113 1.07(3) . ?
O05' C115 0.62(3) . ?
C115 C113 2.02(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 Ce1 O2 89.91(11) 2_456 . ?
O6 Ce1 O10 85.90(11) 2_456 . ?
O2 Ce1 O10 82.81(11) . . ?
O6 Ce1 O5 131.27(10) 2_456 2_456 ?
O2 Ce1 O5 87.21(10) . 2_456 ?
O10 Ce1 O5 141.54(10) . 2_456 ?
O6 Ce1 O1 139.87(10) 2_456 . ?
O2 Ce1 O1 127.93(10) . . ?
O10 Ce1 O1 86.34(9) . . ?
O5 Ce1 O1 70.99(9) 2_456 . ?
O6 Ce1 O9 85.63(10) 2_456 . ?
O2 Ce1 O9 148.33(10) . . ?
O10 Ce1 O9 127.95(10) . . ?
O5 Ce1 O9 72.73(9) 2_456 . ?
O1 Ce1 O9 68.81(9) . . ?
O6 Ce1 N6 69.91(11) 2_456 2_456 ?
O2 Ce1 N6 79.43(11) . 2_456 ?
O10 Ce1 N6 149.78(9) . 2_456 ?
O5 Ce1 N6 61.75(9) 2_456 2_456 ?
O1 Ce1 N6 123.83(9) . 2_456 ?
O9 Ce1 N6 69.58(10) . 2_456 ?
O6 Ce1 N2 152.65(10) 2_456 . ?
O2 Ce1 N2 68.17(10) . . ?
O10 Ce1 N2 75.63(10) . . ?
O5 Ce1 N2 66.19(10) 2_456 . ?
O1 Ce1 N2 59.80(9) . . ?
O9 Ce1 N2 121.64(9) . . ?
N6 Ce1 N2 118.92(11) 2_456 . ?
O6 Ce1 N10 76.61(10) 2_456 . ?
O2 Ce1 N10 147.84(10) . . ?
O10 Ce1 N10 67.40(10) . . ?
O5 Ce1 N10 123.63(9) 2_456 . ?
O1 Ce1 N10 64.08(9) . . ?
O9 Ce1 N10 60.66(10) . . ?
N6 Ce1 N10 121.08(11) 2_456 . ?
N2 Ce1 N10 113.18(10) . . ?
O8 Ce2 O4 80.18(10) 2_456 . ?
O8 Ce2 O12 89.62(11) 2_456 . ?
O4 Ce2 O12 86.86(11) . . ?
O8 Ce2 O11 87.26(10) 2_456 . ?
O4 Ce2 O11 139.91(11) . . ?
O12 Ce2 O11 131.27(10) . . ?
O8 Ce2 O7 127.60(10) 2_456 2_456 ?
O4 Ce2 O7 87.48(10) . 2_456 ?
O12 Ce2 O7 140.60(9) . 2_456 ?
O11 Ce2 O7 70.50(9) . 2_456 ?
O8 Ce2 O3 150.13(9) 2_456 . ?
O4 Ce2 O3 128.26(9) . . ?
O12 Ce2 O3 83.87(11) . . ?
O11 Ce2 O3 75.63(9) . . ?
O7 Ce2 O3 69.56(10) 2_456 . ?
O8 Ce2 N12 77.56(10) 2_456 . ?
O4 Ce2 N12 147.62(11) . . ?
O12 Ce2 N12 69.87(10) . . ?
O11 Ce2 N12 61.98(10) . . ?
O7 Ce2 N12 124.80(10) 2_456 . ?
O3 Ce2 N12 72.82(10) . . ?
O8 Ce2 N8 68.20(11) 2_456 2_456 ?
O4 Ce2 N8 72.29(11) . 2_456 ?
O12 Ce2 N8 151.47(12) . 2_456 ?
O11 Ce2 N8 67.70(10) . 2_456 ?
O7 Ce2 N8 59.54(10) 2_456 2_456 ?
O3 Ce2 N8 124.28(11) . 2_456 ?
N12 Ce2 N8 119.33(10) . 2_456 ?
O8 Ce2 N4 146.23(10) 2_456 . ?
O4 Ce2 N4 67.40(10) . . ?
O12 Ce2 N4 79.78(10) . . ?
O11 Ce2 N4 123.65(10) . . ?
O7 Ce2 N4 62.13(10) 2_456 . ?
O3 Ce2 N4 60.87(9) . . ?
N12 Ce2 N4 126.60(10) . . ?
N8 Ce2 N4 108.44(11) 2_456 . ?
C13 O1 Ce1 124.4(2) . . ?
C20 O2 Ce1 146.4(3) . . ?
C21 O3 Ce2 123.8(3) . . ?
C28 O4 Ce2 150.2(3) . . ?
C29 O5 Ce1 124.7(2) . 2_456 ?
C36 O6 Ce1 147.7(3) . 2_456 ?
C49 O7 Ce2 124.4(3) . 2_456 ?
C56 O8 Ce2 137.9(3) . 2_456 ?
C57 O9 Ce1 124.0(3) . . ?
C64 O10 Ce1 149.5(3) . . ?
C65 O11 Ce2 124.6(3) . . ?
C72 O12 Ce2 145.5(2) . . ?
C13 N1 N2 116.3(3) . . ?
C14 N2 N1 116.1(3) . . ?
C14 N2 Ce1 130.1(2) . . ?
N1 N2 Ce1 113.3(2) . . ?
C21 N3 N4 116.9(3) . . ?
C22 N4 N3 113.6(3) . . ?
C22 N4 Ce2 130.6(3) . . ?
N3 N4 Ce2 113.8(2) . . ?
C29 N5 N6 112.2(3) . . ?
C30 N6 N5 113.6(4) . . ?
C30 N6 Ce1 129.3(3) . 2_456 ?
N5 N6 Ce1 116.9(2) . 2_456 ?
C49 N7 N8 115.0(4) . . ?
C50 N8 N7 117.6(4) . . ?
C50 N8 Ce2 129.3(3) . 2_456 ?
N7 N8 Ce2 113.1(3) . 2_456 ?
C57 N9 N10 117.6(3) . . ?
C58 N10 N9 113.7(3) . . ?
C58 N10 Ce1 131.7(3) . . ?
N9 N10 Ce1 113.7(2) . . ?
C65 N11 N12 109.8(3) . . ?
C66 N12 N11 113.2(3) . . ?
C66 N12 Ce2 129.5(3) . . ?
N11 N12 Ce2 117.3(2) . . ?
C6 C1 C2 118.3(3) . . ?
C6 C1 C7 123.3(4) . . ?
C2 C1 C7 118.1(3) . . ?
C3 C2 C1 121.0(4) . . ?
C2 C3 C4 119.9(4) . . ?
C2 C3 C21 115.8(3) . . ?
C4 C3 C21 124.0(3) . . ?
C5 C4 C3 119.2(3) . . ?
C6 C5 C4 120.2(4) . . ?
C6 C5 C29 118.8(4) . . ?
C4 C5 C29 120.9(3) . . ?
C5 C6 C1 121.3(4) . . ?
C8 C7 C12 117.5(3) . . ?
C8 C7 C1 122.7(3) . . ?
C12 C7 C1 119.8(4) . . ?
C7 C8 C9 121.7(4) . . ?
C10 C9 C8 119.9(4) . . ?
C9 C10 C11 118.8(3) . . ?
C9 C10 C13 126.4(4) . . ?
C11 C10 C13 114.8(3) . . ?
C12 C11 C10 121.2(4) . . ?
C11 C12 C7 120.6(4) . . ?
O1 C13 N1 119.7(3) . . ?
O1 C13 C10 119.0(4) . . ?
N1 C13 C10 121.3(4) . . ?
N2 C14 C15 125.6(4) . . ?
C16 C15 C20 119.8(4) . . ?
C16 C15 C14 117.9(4) . . ?
C20 C15 C14 122.2(4) . . ?
C17 C16 C15 121.8(5) . . ?
C16 C17 C18 119.3(5) . . ?
C19 C18 C17 121.1(4) . . ?
C18 C19 C20 120.4(4) . . ?
O2 C20 C19 119.4(4) . . ?
O2 C20 C15 123.0(3) . . ?
C19 C20 C15 117.6(4) . . ?
O3 C21 N3 121.5(4) . . ?
O3 C21 C3 120.5(3) . . ?
N3 C21 C3 117.8(3) . . ?
N4 C22 C23 124.6(4) . . ?
C24 C23 C28 119.3(5) . . ?
C24 C23 C22 116.8(4) . . ?
C28 C23 C22 123.8(4) . . ?
C25 C24 C23 121.4(5) . . ?
C24 C25 C26 120.3(5) . . ?
C27 C26 C25 119.3(6) . . ?
C26 C27 C28 121.3(5) . . ?
O4 C28 C23 121.2(4) . . ?
O4 C28 C27 120.4(4) . . ?
C23 C28 C27 118.4(4) . . ?
N5 C29 O5 124.3(4) . . ?
N5 C29 C5 118.6(4) . . ?
O5 C29 C5 117.1(3) . . ?
N6 C30 C31 128.4(5) . . ?
C32 C31 C36 117.7(4) . . ?
C32 C31 C30 120.3(5) . . ?
C36 C31 C30 122.0(4) . . ?
C33 C32 C31 123.6(6) . . ?
C32 C33 C34 118.3(5) . . ?
C33 C34 C35 121.0(5) . . ?
C34 C35 C36 120.5(5) . . ?
O6 C36 C35 119.4(4) . . ?
O6 C36 C31 121.8(4) . . ?
C35 C36 C31 118.8(4) . . ?
C42 C37 C38 118.6(4) . . ?
C42 C37 C43 122.2(3) . . ?
C38 C37 C43 119.2(4) . . ?
C37 C38 C39 121.2(4) . . ?
C40 C39 C38 119.4(3) . . ?
C40 C39 C57 124.3(4) . . ?
C38 C39 C57 116.1(4) . . ?
C39 C40 C41 119.8(4) . . ?
C42 C41 C40 119.6(4) . . ?
C42 C41 C65 118.0(3) . . ?
C40 C41 C65 122.3(4) . . ?
C37 C42 C41 121.4(4) . . ?
C48 C43 C44 119.2(4) . . ?
C48 C43 C37 118.3(4) . . ?
C44 C43 C37 122.5(4) . . ?
C43 C44 C45 120.3(4) . . ?
C46 C45 C44 120.1(4) . . ?
C47 C46 C45 119.4(4) . . ?
C47 C46 C49 114.2(4) . . ?
C45 C46 C49 126.4(4) . . ?
C46 C47 C48 121.4(4) . . ?
C47 C48 C43 119.4(4) . . ?
O7 C49 N7 119.9(4) . . ?
O7 C49 C46 119.5(4) . . ?
N7 C49 C46 120.6(4) . . ?
N8 C50 C51 122.4(5) . . ?
C52 C51 C56 118.9(5) . . ?
C52 C51 C50 116.9(5) . . ?
C56 C51 C50 124.2(4) . . ?
C53 C52 C51 121.3(5) . . ?
C54 C53 C52 118.6(5) . . ?
C55 C54 C53 121.3(5) . . ?
C54 C55 C56 121.8(5) . . ?
O8 C56 C55 120.2(4) . . ?
O8 C56 C51 121.9(4) . . ?
C55 C56 C51 117.9(4) . . ?
O9 C57 N9 121.1(3) . . ?
O9 C57 C39 120.1(4) . . ?
N9 C57 C39 118.6(4) . . ?
N10 C58 C59 124.5(4) . . ?
C60 C59 C64 118.7(4) . . ?
C60 C59 C58 117.5(4) . . ?
C64 C59 C58 123.8(4) . . ?
C61 C60 C59 122.6(4) . . ?
C62 C61 C60 117.9(5) . . ?
C63 C62 C61 121.1(4) . . ?
C62 C63 C64 121.4(4) . . ?
O10 C64 C63 120.2(4) . . ?
O10 C64 C59 121.4(4) . . ?
C63 C64 C59 118.3(4) . . ?
N11 C65 O11 126.2(4) . . ?
N11 C65 C41 118.7(3) . . ?
O11 C65 C41 115.1(4) . . ?
N12 C66 C67 127.3(4) . . ?
C72 C67 C68 117.5(4) . . ?
C72 C67 C66 123.1(4) . . ?
C68 C67 C66 119.3(4) . . ?
C69 C68 C67 124.1(4) . . ?
C68 C69 C70 118.5(5) . . ?
C71 C70 C69 119.6(5) . . ?
C70 C71 C72 121.4(4) . . ?
O12 C72 C71 119.2(4) . . ?
O12 C72 C67 121.9(4) . . ?
C71 C72 C67 118.8(4) . . ?
C103 N101 C101 120.7(5) . . ?
C103 N101 C102 122.2(5) . . ?
C101 N101 C102 117.1(5) . . ?
O101 C103 N101 125.5(5) . . ?
C106 N102 C104 114.4(7) . . ?
C106 N102 C105 128.3(7) . . ?
C104 N102 C105 114.5(8) . . ?
O102 C106 N102 132.4(8) . . ?
C109 N103 C107 126.6(6) . . ?
C109 N103 C108 117.0(6) . . ?
C107 N103 C108 115.3(6) . . ?
O103 C109 N103 127.7(5) . . ?
C111 N104 C110 119.6(9) . . ?
C111 N104 C112 114.6(8) . . ?
C110 N104 C112 125.5(9) . . ?
N104 C111 O04' 128.0(12) . . ?
O104 C112 N104 116.3(16) . . ?
C116 N106 C118 118.8(10) . . ?
C116 N106 C117 119.8(10) . . ?
C118 N106 C117 120.5(9) . . ?
O106 C118 N106 121.4(17) . . ?
O06' C116 N106 124.1(18) . . ?
O300 C300 O30' 132(2) . . ?
C115 N105 C113 108.5(16) . . ?
C115 N105 O05' 19.5(13) . . ?
C113 N105 O05' 119.2(14) . . ?
C115 N105 C114 128.6(16) . . ?
C113 N105 C114 122.4(16) . . ?
O05' N105 C114 117.6(14) . . ?
C115 O05' N105 41(3) . . ?
O05' C115 N105 120(4) . . ?
O05' C115 C113 135(4) . . ?
N105 C115 C113 36.7(10) . . ?
O105 C113 N105 150.7(19) . . ?
O105 C113 C115 162(2) . . ?
N105 C113 C115 34.9(10) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.416
_refine_diff_density_min         -0.848
_refine_diff_density_rms         0.130

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 0.003 1336 187 ' '
2 0.000 0.817 0.250 7 1 ' '
3 0.000 0.183 0.750 7 1 ' '
4 0.500 1.000 0.087 1336 187 ' '
5 0.500 0.317 0.250 7 1 ' '
6 0.500 0.683 0.750 7 1 ' '
_platon_squeeze_details          
;
;
_database_code_depnum_ccdc_archive 'CCDC 973899'
