Supplementary Material (ESI) for Dalton Transactions
This journal is (c) The Royal Society of Chemistry 2001

data_global

_journal_coden_Cambridge      186

_publ_requested_journal       'Dalton Transactions'

loop_
_publ_author_name
'Barrett, A.'
'Baum, Sven M.'
'Hoffman, Brian M.'
'Michel, Sarah L. J.'
'Montalban, Antonio Garrido'
'Vesper, Benjamin J.'
'White, Andrew J. P.'
'Williams, David J.'

_publ_contact_author_name     	'Prof A Barrett'  
_publ_contact_author_address 
;
Prof A Barrett
Department of Chemistry
Imperial College of Science, Techno
South Kensington
London
SW7 2AY
UK
;
_publ_section_title
;
Lanthanide Porphyrazine Sandwich Complexes: Synthetic, Structural
and Spectroscopic Investigations
;

_publ_contact_author_email       'AGMB@IC.AC.UK'

data_AGMB9719 

_database_code_CSD	167399


_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_structural      ? 
_chemical_formula_analytical      ? 
_chemical_formula_sum             'C80 H112 N16 Ce' 
_chemical_formula_weight          1437.98 
_chemical_melting_point           ? 
_chemical_compound_source         ? 

loop_ 
_atom_type_symbol 
_atom_type_description 
_atom_type_scat_dispersion_real 
_atom_type_scat_dispersion_imag 
_atom_type_scat_source 
'C'  'C'   0.0181   0.0091 
'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'   0.0311   0.0180 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'Ce'  'Ce'  -1.8482   9.6596 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 

_symmetry_cell_setting            Monoclinic 
_symmetry_space_group_name_H-M    Cc 

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' 

_cell_length_a                    32.0941(15) 
_cell_length_b                    9.6173(8) 
_cell_length_c                    27.8404(13) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  112.655(4) 
_cell_angle_gamma                 90.00 
_cell_volume                      7930.1(8) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     23 
_cell_measurement_theta_min       10.92 
_cell_measurement_theta_max       27.98 

_exptl_crystal_description        Plates 
_exptl_crystal_colour             'Iridescent purple' 
_exptl_crystal_size_max           0.37 
_exptl_crystal_size_mid           0.37 
_exptl_crystal_size_min           0.10 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.204 
_exptl_crystal_density_method     ? 
_exptl_crystal_F_000              3048 
_exptl_absorpt_coefficient_mu     4.829 
_exptl_absorpt_correction_type    Semi-empirical 
_exptl_absorpt_correction_T_min   0.3662 
_exptl_absorpt_correction_T_max   0.8292 

_exptl_special_details 
; 
? 
; 

_diffrn_ambient_temperature       293(2) 
_diffrn_radiation_wavelength      1.54178 
_diffrn_radiation_type            CuK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device        'Siemens P4' 
_diffrn_measurement_method        '\w scans' 
_diffrn_standards_number          3 
_diffrn_standards_interval_count  97 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         11.83 
_diffrn_reflns_number             5919 
_diffrn_reflns_av_R_equivalents   0.0000 
_diffrn_reflns_av_sigmaI/netI     0.0636 
_diffrn_reflns_limit_h_min        0 
_diffrn_reflns_limit_h_max        36 
_diffrn_reflns_limit_k_min        0 
_diffrn_reflns_limit_k_max        11 
_diffrn_reflns_limit_l_min        -32 
_diffrn_reflns_limit_l_max        29 
_diffrn_reflns_theta_min          4.83 
_diffrn_reflns_theta_max          62.51 
_reflns_number_total              5919 
_reflns_number_observed           4970 
_reflns_observed_criterion        >2sigma(I) 

_computing_data_collection        'Siemens XSCANS' 
_computing_cell_refinement        'Siemens XSCANS' 
_computing_data_reduction         'Siemens SHELXTL' 
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)' 
_computing_molecular_graphics     'Siemens SHELXTL' 
_computing_publication_material   'Siemens SHELXTL' 

_refine_special_details 
; 
Refinement on F^2^ for ALL reflections except for 1 with very negative F^2^ 
or flagged by the user for potential systematic errors.  Weighted R-factors 
wR and all goodnesses of fit S are based on F^2^, conventional R-factors R 
are based on F, with F set to zero for negative F^2^. The observed criterion 
of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs etc. and is 
not relevant to the choice of reflections for refinement.  R-factors based 
on F^2^ are statistically about twice as large as those based on F, and R- 
factors based on ALL data will be even larger. 
; 

_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme 
'calc w=1/[\s^2^(Fo^2^)+(0.0815P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     ? 
_refine_ls_extinction_method      SHELXL 
_refine_ls_extinction_coef        0.00009(3) 
_refine_ls_extinction_expression 
'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' 
_refine_ls_abs_structure_details 
'Flack H D (1983), Acta Cryst. A39, 876-881' 
_refine_ls_abs_structure_Flack    -0.002(7) 
_refine_ls_number_reflns          5918 
_refine_ls_number_parameters      884 
_refine_ls_number_restraints      164 
_refine_ls_R_factor_all           0.0676 
_refine_ls_R_factor_obs           0.0526 
_refine_ls_wR_factor_all          0.1398 
_refine_ls_wR_factor_obs          0.1272 
_refine_ls_goodness_of_fit_all    1.051 
_refine_ls_goodness_of_fit_obs    1.060 
_refine_ls_restrained_S_all       1.054 
_refine_ls_restrained_S_obs       1.062 
_refine_ls_shift/esd_max          0.004 
_refine_ls_shift/esd_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_thermal_displace_type 
_atom_site_occupancy 
_atom_site_calc_flag 
_atom_site_refinement_flags 
_atom_site_disorder_group 
Ce Ce 0.49999(3) 0.23689(5) 0.50001(4) 0.0619(2) Uani 1 d . . 
N1 N 0.5541(4) -0.0992(12) 0.4841(4) 0.082(3) Uani 1 d . . 
C2 C 0.5775(4) -0.0169(12) 0.5248(5) 0.071(3) Uani 1 d . . 
N2 N 0.5614(3) 0.0806(11) 0.5472(3) 0.073(2) Uani 1 d . . 
C3 C 0.6261(5) -0.0400(16) 0.5549(5) 0.080(3) Uani 1 d . . 
C4 C 0.6374(4) 0.0426(14) 0.5964(5) 0.078(3) Uani 1 d . . 
C5 C 0.5971(4) 0.1174(13) 0.5930(4) 0.072(3) Uani 1 d . . 
N6 N 0.5950(4) 0.2010(13) 0.6307(4) 0.071(3) Uani 1 d . . 
C7 C 0.5569(5) 0.2545(14) 0.6315(5) 0.073(3) Uani 1 d . . 
N7 N 0.5137(4) 0.2421(12) 0.5915(3) 0.073(2) Uani 1 d . . 
C8 C 0.5548(5) 0.3241(16) 0.6754(5) 0.087(3) Uani 1 d . . 
C9 C 0.5089(5) 0.3593(13) 0.6629(5) 0.078(3) Uani 1 d . . 
C10 C 0.4856(5) 0.2990(13) 0.6110(4) 0.079(3) Uani 1 d . . 
N11 N 0.4400(4) 0.2989(13) 0.5903(5) 0.079(3) Uani 1 d . . 
C12 C 0.4177(5) 0.2271(14) 0.5472(6) 0.064(3) Uani 1 d . . 
N12 N 0.4341(3) 0.1608(10) 0.5156(4) 0.068(2) Uani 1 d . . 
C13 C 0.3684(4) 0.2056(15) 0.5292(5) 0.079(3) Uani 1 d . . 
C14 C 0.3567(5) 0.1172(16) 0.4868(5) 0.085(3) Uani 1 d . . 
C15 C 0.3983(4) 0.0894(12) 0.4792(4) 0.070(3) Uani 1 d . . 
N16 N 0.3995(4) -0.0048(15) 0.4440(4) 0.086(3) Uani 1 d . . 
C17 C 0.4380(4) -0.0460(14) 0.4422(5) 0.074(3) Uani 1 d . . 
N17 N 0.4818(4) -0.0005(10) 0.4716(4) 0.072(2) Uani 1 d . . 
C18 C 0.4400(5) -0.1703(15) 0.4126(5) 0.083(3) Uani 1 d . . 
C19 C 0.4845(5) -0.2023(16) 0.4247(6) 0.086(4) Uani 1 d . . 
C20 C 0.5094(5) -0.0954(12) 0.4617(5) 0.076(3) Uani 1 d . . 
C21 C 0.6537(6) -0.1410(19) 0.5369(6) 0.108(5) Uani 1 d U . 
H21A H 0.6828(6) -0.1557(19) 0.5649(6) 0.130 Uiso 1 calc R . 
H21B H 0.6382(6) -0.2299(19) 0.5288(6) 0.130 Uiso 1 calc R . 
C22 C 0.6605(8) -0.0888(25) 0.4905(8) 0.137(6) Uani 1 d U . 
H22A H 0.6765(8) -0.0008(25) 0.4986(8) 0.164 Uiso 1 calc R . 
H22B H 0.6315(8) -0.0736(25) 0.4623(8) 0.164 Uiso 1 calc R . 
C23 C 0.6878(11) -0.1948(34) 0.4738(11) 0.177(9) Uani 1 d U . 
H23A H 0.6923(11) -0.1608(34) 0.4437(11) 0.265 Uiso 1 calc R . 
H23B H 0.6718(11) -0.2815(34) 0.4655(11) 0.265 Uiso 1 calc R . 
H23C H 0.7166(11) -0.2088(34) 0.5017(11) 0.265 Uiso 1 calc R . 
C24 C 0.6820(5) 0.0519(17) 0.6434(6) 0.093(4) Uani 1 d . . 
H24A H 0.7064(5) 0.0232(17) 0.6333(6) 0.112 Uiso 1 calc R . 
H24B H 0.6873(5) 0.1476(17) 0.6552(6) 0.112 Uiso 1 calc R . 
C25 C 0.6815(7) -0.0390(23) 0.6873(7) 0.133(7) Uani 1 d . . 
H25A H 0.6767(7) -0.1348(23) 0.6756(7) 0.159 Uiso 1 calc R . 
H25B H 0.6566(7) -0.0117(23) 0.6967(7) 0.159 Uiso 1 calc R . 
C26 C 0.7250(7) -0.0290(33) 0.7348(8) 0.177(12) Uani 1 d . . 
H26A H 0.7233(7) -0.0883(33) 0.7617(8) 0.266 Uiso 1 calc R . 
H26B H 0.7296(7) 0.0653(33) 0.7470(8) 0.266 Uiso 1 calc R . 
H26C H 0.7498(7) -0.0578(33) 0.7259(8) 0.266 Uiso 1 calc R . 
C27 C 0.5949(5) 0.3517(18) 0.7252(5) 0.098(4) Uani 1 d . . 
H27A H 0.5891(5) 0.4346(18) 0.7415(5) 0.117 Uiso 1 calc R . 
H27B H 0.6212(5) 0.3692(18) 0.7171(5) 0.117 Uiso 1 calc R . 
C28 C 0.6049(8) 0.2319(21) 0.7632(6) 0.148(9) Uani 1 d . . 
H28A H 0.5791(8) 0.2172(21) 0.7727(6) 0.178 Uiso 1 calc R . 
H28B H 0.6092(8) 0.1479(21) 0.7464(6) 0.178 Uiso 1 calc R . 
C29 C 0.6463(10) 0.2572(29) 0.8119(9) 0.179(12) Uani 1 d . . 
H29A H 0.6513(10) 0.1787(29) 0.8348(9) 0.268 Uiso 1 calc R . 
H29B H 0.6420(10) 0.3391(29) 0.8291(9) 0.268 Uiso 1 calc R . 
H29C H 0.6720(10) 0.2699(29) 0.8028(9) 0.268 Uiso 1 calc R . 
C30 C 0.4868(6) 0.4290(15) 0.6940(5) 0.093(4) Uani 1 d . . 
H30A H 0.5095(6) 0.4802(15) 0.7219(5) 0.111 Uiso 1 calc R . 
H30B H 0.4653(6) 0.4960(15) 0.6720(5) 0.111 Uiso 1 calc R . 
C31 C 0.4630(7) 0.3356(20) 0.7168(6) 0.112(5) Uani 1 d . . 
H31A H 0.4849(7) 0.2786(20) 0.7434(6) 0.134 Uiso 1 calc R . 
H31B H 0.4433(7) 0.2743(20) 0.6900(6) 0.134 Uiso 1 calc R . 
C32 C 0.4350(9) 0.4174(27) 0.7410(10) 0.163(10) Uani 1 d . . 
H32A H 0.4200(9) 0.3538(27) 0.7555(10) 0.245 Uiso 1 calc R . 
H32B H 0.4129(9) 0.4727(27) 0.7147(10) 0.245 Uiso 1 calc R . 
H32C H 0.4545(9) 0.4770(27) 0.7680(10) 0.245 Uiso 1 calc R . 
C33 C 0.3404(5) 0.2650(24) 0.5562(7) 0.120(5) Uani 1 d U . 
H33A H 0.3103(5) 0.2845(24) 0.5307(7) 0.144 Uiso 1 calc R . 
H33B H 0.3536(5) 0.3521(24) 0.5726(7) 0.144 Uiso 1 calc R . 
C34 C 0.3368(8) 0.1659(31) 0.5974(9) 0.148(7) Uani 1 d U . 
H34A H 0.3667(8) 0.1484(31) 0.6236(9) 0.177 Uiso 1 calc R . 
H34B H 0.3243(8) 0.0779(31) 0.5813(9) 0.177 Uiso 1 calc R . 
C35 C 0.3063(10) 0.2293(35) 0.6238(11) 0.178(9) Uani 1 d U . 
H35A H 0.3045(10) 0.1659(35) 0.6495(11) 0.267 Uiso 1 calc R . 
H35B H 0.2766(10) 0.2454(35) 0.5980(11) 0.267 Uiso 1 calc R . 
H35C H 0.3190(10) 0.3158(35) 0.6402(11) 0.267 Uiso 1 calc R . 
C36 C 0.3132(5) 0.0495(23) 0.4581(7) 0.110(5) Uani 1 d . . 
H36A H 0.3157(5) -0.0476(23) 0.4683(7) 0.132 Uiso 1 calc R . 
H36B H 0.2907(5) 0.0915(23) 0.4689(7) 0.132 Uiso 1 calc R . 
C37 C 0.2968(10) 0.0563(35) 0.4020(12) 0.172(10) Uani 1 d U . 
H37A H 0.3190(10) 0.0145(35) 0.3907(12) 0.207 Uiso 1 calc R . 
H37B H 0.2934(10) 0.1530(35) 0.3913(12) 0.207 Uiso 1 calc R . 
C38 C 0.2510(11) -0.0190(39) 0.3750(12) 0.236(19) Uani 1 d . . 
H38A H 0.2417(11) -0.0116(39) 0.3379(12) 0.354 Uiso 1 calc R . 
H38B H 0.2288(11) 0.0231(39) 0.3855(12) 0.354 Uiso 1 calc R . 
H38C H 0.2543(11) -0.1153(39) 0.3849(12) 0.354 Uiso 1 calc R . 
C39 C 0.3984(5) -0.2376(15) 0.3742(5) 0.093(3) Uani 1 d . . 
H39A H 0.3760(5) -0.2455(15) 0.3895(5) 0.111 Uiso 1 calc R . 
H39B H 0.4058(5) -0.3308(15) 0.3667(5) 0.111 Uiso 1 calc R . 
C40 C 0.3785(7) -0.1572(18) 0.3241(7) 0.120(6) Uani 1 d . . 
H40A H 0.4004(7) -0.1534(18) 0.3079(7) 0.143 Uiso 1 calc R . 
H40B H 0.3726(7) -0.0626(18) 0.3318(7) 0.143 Uiso 1 calc R . 
C41 C 0.3341(7) -0.2215(25) 0.2851(8) 0.150(9) Uani 1 d . . 
H41A H 0.3230(7) -0.1663(25) 0.2540(8) 0.225 Uiso 1 calc R . 
H41B H 0.3120(7) -0.2236(25) 0.3006(8) 0.225 Uiso 1 calc R . 
H41C H 0.3398(7) -0.3145(25) 0.2766(8) 0.225 Uiso 1 calc R . 
C42 C 0.5049(8) -0.3283(17) 0.4116(7) 0.104(5) Uani 1 d . . 
H42A H 0.5264(8) -0.3689(17) 0.4434(7) 0.125 Uiso 1 calc R . 
H42B H 0.4815(8) -0.3965(17) 0.3952(7) 0.125 Uiso 1 calc R . 
C43 C 0.5277(9) -0.2959(18) 0.3769(7) 0.124(7) Uani 1 d . . 
H43A H 0.5516(9) -0.2288(18) 0.3933(7) 0.149 Uiso 1 calc R . 
H43B H 0.5064(9) -0.2555(18) 0.3450(7) 0.149 Uiso 1 calc R . 
C44 C 0.5478(11) -0.4308(25) 0.3647(10) 0.180(13) Uani 1 d . . 
H44A H 0.5630(11) -0.4100(25) 0.3418(10) 0.271 Uiso 1 calc R . 
H44B H 0.5240(11) -0.4964(25) 0.3483(10) 0.271 Uiso 1 calc R . 
H44C H 0.5690(11) -0.4698(25) 0.3964(10) 0.271 Uiso 1 calc R . 
N1' N 0.5996(4) 0.2526(15) 0.4589(7) 0.085(4) Uani 1 d . . 
C2' C 0.5588(5) 0.2118(17) 0.4214(5) 0.079(3) Uani 1 d . . 
N2' N 0.5182(4) 0.2273(11) 0.4238(4) 0.071(2) Uani 1 d . . 
C3' C 0.5564(5) 0.1412(14) 0.3739(5) 0.083(3) Uani 1 d . . 
C4' C 0.5125(5) 0.1137(15) 0.3456(5) 0.082(3) Uani 1 d . . 
C5' C 0.4885(4) 0.1753(14) 0.3759(4) 0.075(3) Uani 1 d . . 
N6' N 0.4426(4) 0.1841(14) 0.3561(4) 0.075(3) Uani 1 d . . 
C7' C 0.4204(5) 0.2605(14) 0.3779(5) 0.068(3) Uani 1 d . . 
N7' N 0.4372(3) 0.3257(11) 0.4255(3) 0.072(2) Uani 1 d . . 
C8' C 0.3728(5) 0.2923(14) 0.3526(4) 0.083(3) Uani 1 d . . 
C9' C 0.3633(5) 0.3800(15) 0.3836(5) 0.083(3) Uani 1 d . . 
C10' C 0.4035(5) 0.4044(13) 0.4285(5) 0.074(3) Uani 1 d . . 
N11' N 0.4058(4) 0.5015(11) 0.4644(4) 0.074(3) Uani 1 d . . 
C12' C 0.4456(5) 0.5396(12) 0.5033(4) 0.076(3) Uani 1 d . . 
N12' N 0.4866(3) 0.4785(10) 0.5133(3) 0.072(2) Uani 1 d . . 
C13' C 0.4495(5) 0.6618(14) 0.5347(5) 0.090(4) Uani 1 d D . 
C14' C 0.4945(7) 0.6770(18) 0.5622(6) 0.100(5) Uani 1 d . . 
C15' C 0.5178(6) 0.5641(13) 0.5493(5) 0.085(4) Uani 1 d . . 
N16' N 0.5624(5) 0.5549(12) 0.5690(4) 0.087(3) Uani 1 d . . 
C17' C 0.5845(5) 0.4697(14) 0.5507(5) 0.076(3) Uani 1 d . . 
N17' N 0.5659(3) 0.3757(10) 0.5101(3) 0.071(2) Uani 1 d . . 
C18' C 0.6333(6) 0.4751(18) 0.5673(6) 0.095(4) Uani 1 d . . 
C19' C 0.6436(4) 0.3869(19) 0.5353(6) 0.103(5) Uani 1 d D . 
C20' C 0.6009(4) 0.3288(15) 0.4988(5) 0.079(3) Uani 1 d . . 
C21' C 0.5963(6) 0.1166(22) 0.3588(6) 0.111(5) Uani 1 d . . 
H21C H 0.5900(6) 0.0390(22) 0.3348(6) 0.134 Uiso 1 calc R . 
H21D H 0.6227(6) 0.0935(22) 0.3895(6) 0.134 Uiso 1 calc R . 
C22' C 0.6059(6) 0.2483(23) 0.3329(8) 0.119(5) Uani 1 d . . 
H22C H 0.5793(6) 0.2718(23) 0.3025(8) 0.143 Uiso 1 calc R . 
H22D H 0.6124(6) 0.3255(23) 0.3571(8) 0.143 Uiso 1 calc R . 
C23' C 0.6455(7) 0.2274(30) 0.3166(10) 0.160(10) Uani 1 d . . 
H23D H 0.6505(7) 0.3110(30) 0.3007(10) 0.240 Uiso 1 calc R . 
H23E H 0.6390(7) 0.1522(30) 0.2921(10) 0.240 Uiso 1 calc R . 
H23F H 0.6721(7) 0.2058(30) 0.3467(10) 0.240 Uiso 1 calc R . 
C24' C 0.4877(6) 0.0495(16) 0.2929(5) 0.091(4) Uani 1 d . . 
H24C H 0.5088(6) -0.0064(16) 0.2839(5) 0.109 Uiso 1 calc R . 
H24D H 0.4645(6) -0.0121(16) 0.2951(5) 0.109 Uiso 1 calc R . 
C25' C 0.4661(7) 0.1526(22) 0.2505(5) 0.117(6) Uani 1 d . . 
H25C H 0.4893(7) 0.2055(22) 0.2443(5) 0.140 Uiso 1 calc R . 
H25D H 0.4479(7) 0.2169(22) 0.2610(5) 0.140 Uiso 1 calc R . 
C26' C 0.4360(9) 0.0775(30) 0.1998(7) 0.165(10) Uani 1 d . . 
H26D H 0.4223(9) 0.1449(30) 0.1729(7) 0.247 Uiso 1 calc R . 
H26E H 0.4128(9) 0.0261(30) 0.2059(7) 0.247 Uiso 1 calc R . 
H26F H 0.4541(9) 0.0147(30) 0.1892(7) 0.247 Uiso 1 calc R . 
C27' C 0.3437(4) 0.2362(16) 0.2987(5) 0.097(4) Uani 1 d . . 
H27C H 0.3544(4) 0.1443(16) 0.2947(5) 0.116 Uiso 1 calc R . 
H27D H 0.3128(4) 0.2271(16) 0.2961(5) 0.116 Uiso 1 calc R . 
C28' C 0.3444(7) 0.3256(21) 0.2563(5) 0.115(5) Uani 1 d . . 
H28C H 0.3755(7) 0.3362(21) 0.2597(5) 0.139 Uiso 1 calc R . 
H28D H 0.3334(7) 0.4170(21) 0.2603(5) 0.139 Uiso 1 calc R . 
C29' C 0.3166(10) 0.2724(31) 0.2018(6) 0.178(12) Uani 1 d . . 
H29D H 0.3189(10) 0.3366(31) 0.1765(6) 0.268 Uiso 1 calc R . 
H29E H 0.2856(10) 0.2640(31) 0.1976(6) 0.268 Uiso 1 calc R . 
H29F H 0.3277(10) 0.1831(31) 0.1969(6) 0.268 Uiso 1 calc R . 
C30' C 0.3176(6) 0.4523(21) 0.3726(6) 0.102(5) Uani 1 d . . 
H30C H 0.3197(6) 0.5458(21) 0.3607(6) 0.122 Uiso 1 calc R . 
H30D H 0.2950(6) 0.4038(21) 0.3438(6) 0.122 Uiso 1 calc R . 
C31' C 0.3004(9) 0.4637(37) 0.4138(11) 0.191(14) Uani 1 d . . 
H31C H 0.3232(9) 0.5080(37) 0.4438(11) 0.229 Uiso 1 calc R . 
H31D H 0.2954(9) 0.3709(37) 0.4242(11) 0.229 Uiso 1 calc R . 
C32' C 0.2571(7) 0.5449(36) 0.3987(12) 0.193(14) Uani 1 d . . 
H32D H 0.2478(7) 0.5482(36) 0.4276(12) 0.290 Uiso 1 calc R . 
H32E H 0.2341(7) 0.5006(36) 0.3697(12) 0.290 Uiso 1 calc R . 
H32F H 0.2618(7) 0.6378(36) 0.3892(12) 0.290 Uiso 1 calc R . 
C33' C 0.4079(6) 0.7381(18) 0.5331(7) 0.128(6) Uani 1 d DU . 
H33C H 0.3864(6) 0.7444(18) 0.4974(7) 0.153 Uiso 1 calc R . 
H33D H 0.4162(6) 0.8319(18) 0.5461(7) 0.153 Uiso 1 calc R . 
C34' C 0.3862(8) 0.6648(27) 0.5656(10) 0.172(8) Uani 1 d DU . 
H34C H 0.3830(8) 0.5669(27) 0.5566(10) 0.206 Uiso 1 calc R . 
H34D H 0.4060(8) 0.6722(27) 0.6020(10) 0.206 Uiso 1 calc R . 
C35' C 0.3407(9) 0.7219(34) 0.5587(13) 0.206(11) Uani 1 d DU . 
H35D H 0.3289(9) 0.6711(34) 0.5803(13) 0.309 Uiso 1 calc R . 
H35E H 0.3206(9) 0.7129(34) 0.5229(13) 0.309 Uiso 1 calc R . 
H35F H 0.3436(9) 0.8183(34) 0.5684(13) 0.309 Uiso 1 calc R . 
C36' C 0.5170(9) 0.7976(16) 0.5973(6) 0.112(7) Uani 1 d . . 
H36C H 0.5435(9) 0.8236(16) 0.5907(6) 0.135 Uiso 1 calc R . 
H36D H 0.4964(9) 0.8760(16) 0.5874(6) 0.135 Uiso 1 calc R . 
C37' C 0.5308(7) 0.7747(17) 0.6533(5) 0.109(5) Uani 1 d . . 
H37C H 0.5526(7) 0.6994(17) 0.6641(5) 0.131 Uiso 1 calc R . 
H37D H 0.5047(7) 0.7470(17) 0.6605(5) 0.131 Uiso 1 calc R . 
C38' C 0.5510(9) 0.9001(23) 0.6838(7) 0.148(9) Uani 1 d . . 
H38D H 0.5596(9) 0.8809(23) 0.7202(7) 0.221 Uiso 1 calc R . 
H38E H 0.5293(9) 0.9744(23) 0.6737(7) 0.221 Uiso 1 calc R . 
H38F H 0.5772(9) 0.9269(23) 0.6773(7) 0.221 Uiso 1 calc R . 
C39' C 0.6628(7) 0.5565(20) 0.6129(7) 0.117(6) Uani 1 d . . 
H39C H 0.6459(7) 0.6352(20) 0.6176(7) 0.141 Uiso 1 calc R . 
H39D H 0.6880(7) 0.5928(20) 0.6057(7) 0.141 Uiso 1 calc R . 
C40' C 0.6808(10) 0.4759(25) 0.6622(7) 0.168(12) Uani 1 d U . 
H40C H 0.6975(10) 0.3970(25) 0.6571(7) 0.202 Uiso 1 calc R . 
H40D H 0.6554(10) 0.4395(25) 0.6690(7) 0.202 Uiso 1 calc R . 
C41' C 0.7106(11) 0.5535(32) 0.7090(8) 0.199(15) Uani 1 d . . 
H41D H 0.7204(11) 0.4926(32) 0.7386(8) 0.298 Uiso 1 calc R . 
H41E H 0.6943(11) 0.6303(32) 0.7153(8) 0.298 Uiso 1 calc R . 
H41F H 0.7365(11) 0.5876(32) 0.7033(8) 0.298 Uiso 1 calc R . 
C42' C 0.6889(6) 0.3625(23) 0.5342(10) 0.157(7) Uani 1 d DU . 
H42C H 0.6886(6) 0.2710(23) 0.5195(10) 0.189 Uiso 0.60 calc PR 1 
H42D H 0.7105(6) 0.3595(23) 0.5700(10) 0.189 Uiso 0.60 calc PR 1 
H42E H 0.6848(6) 0.3495(23) 0.4981(10) 0.189 Uiso 0.40 d PR 2 
H42F H 0.7064(6) 0.4470(23) 0.5461(10) 0.189 Uiso 0.40 d PR 2 
C43' C 0.7062(11) 0.4624(41) 0.5056(12) 0.175(10) Uani 0.60 d PDU 1 
H43C H 0.7387(11) 0.4512(41) 0.5170(12) 0.210 Uiso 0.60 calc PR 1 
H43D H 0.7004(11) 0.5565(41) 0.5139(12) 0.210 Uiso 0.60 calc PR 1 
C44' C 0.6849(16) 0.4425(53) 0.4478(12) 0.191(13) Uani 0.60 d PDU 1 
H44D H 0.6972(16) 0.5090(53) 0.4311(12) 0.286 Uiso 0.60 calc PR 1 
H44E H 0.6529(16) 0.4555(53) 0.4361(12) 0.286 Uiso 0.60 calc PR 1 
H44F H 0.6911(16) 0.3502(53) 0.4392(12) 0.286 Uiso 0.60 calc PR 1 
C43B C 0.7171(15) 0.2455(53) 0.5641(22) 0.164(10) Uiso 0.40 d PDU 2 
H43E H 0.6985(15) 0.1627(53) 0.5583(22) 0.197 Uiso 0.40 calc PR 2 
H43F H 0.7281(15) 0.2672(53) 0.6010(22) 0.197 Uiso 0.40 calc PR 2 
C44B C 0.7566(17) 0.2154(65) 0.5495(27) 0.179(14) Uiso 0.40 d PDU 2 
H44G H 0.7737(17) 0.1390(65) 0.5699(27) 0.268 Uiso 0.40 calc PR 2 
H44H H 0.7756(17) 0.2962(65) 0.5559(27) 0.268 Uiso 0.40 calc PR 2 
H44I H 0.7459(17) 0.1917(65) 0.5132(27) 0.268 Uiso 0.40 calc PR 2 

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 
Ce 0.0573(2) 0.0739(3) 0.0478(2) 0.0025(5) 0.0127(2) -0.0051(5) 
N1 0.065(6) 0.093(7) 0.078(6) -0.006(5) 0.016(5) -0.005(5) 
C2 0.065(7) 0.076(6) 0.075(7) 0.007(5) 0.028(6) 0.001(5) 
N2 0.066(5) 0.086(6) 0.056(5) 0.002(4) 0.012(4) -0.005(5) 
C3 0.062(7) 0.093(9) 0.076(7) 0.008(6) 0.017(6) 0.010(6) 
C4 0.058(6) 0.092(8) 0.079(8) 0.022(6) 0.021(6) 0.004(5) 
C5 0.058(6) 0.087(7) 0.053(5) 0.012(5) 0.002(5) 0.002(5) 
N6 0.067(6) 0.079(7) 0.058(5) 0.001(5) 0.012(5) -0.005(5) 
C7 0.067(7) 0.088(8) 0.052(5) 0.012(5) 0.010(5) -0.011(6) 
N7 0.078(6) 0.093(6) 0.038(4) 0.007(4) 0.012(4) -0.002(6) 
C8 0.081(7) 0.114(9) 0.057(6) -0.003(6) 0.016(6) -0.011(7) 
C9 0.092(9) 0.083(7) 0.061(6) 0.000(5) 0.032(6) -0.001(6) 
C10 0.090(8) 0.086(7) 0.060(6) 0.002(5) 0.028(6) -0.008(6) 
N11 0.073(6) 0.085(7) 0.080(7) 0.009(5) 0.029(6) 0.008(5) 
C12 0.056(8) 0.080(7) 0.058(7) 0.002(5) 0.022(6) 0.006(5) 
N12 0.055(5) 0.090(6) 0.060(5) -0.009(4) 0.023(4) -0.009(4) 
C13 0.058(6) 0.110(9) 0.066(6) -0.001(5) 0.020(5) 0.008(6) 
C14 0.060(6) 0.103(9) 0.083(8) 0.013(7) 0.019(6) 0.004(6) 
C15 0.057(6) 0.076(6) 0.069(6) 0.007(5) 0.017(5) -0.006(5) 
N16 0.066(7) 0.119(9) 0.064(6) -0.018(6) 0.014(6) -0.019(6) 
C17 0.061(7) 0.091(8) 0.065(6) -0.003(5) 0.018(5) -0.014(5) 
N17 0.073(6) 0.076(5) 0.065(5) -0.007(4) 0.023(5) -0.002(4) 
C18 0.085(8) 0.090(8) 0.072(7) -0.015(6) 0.027(6) -0.016(6) 
C19 0.086(8) 0.092(9) 0.085(8) -0.019(7) 0.040(8) -0.010(7) 
C20 0.083(8) 0.072(6) 0.080(7) -0.001(5) 0.040(6) 0.000(6) 
C21 0.107(10) 0.118(10) 0.098(9) 0.018(8) 0.038(8) 0.042(9) 
C22 0.141(13) 0.168(14) 0.118(11) 0.022(11) 0.067(10) 0.047(12) 
C23 0.156(17) 0.225(20) 0.150(16) 0.013(16) 0.059(14) 0.049(16) 
C24 0.052(6) 0.113(10) 0.101(10) 0.013(8) 0.015(7) 0.001(6) 
C25 0.101(11) 0.143(15) 0.097(11) 0.024(10) -0.026(9) -0.008(11) 
C26 0.109(15) 0.259(31) 0.097(12) 0.056(17) -0.034(11) -0.014(17) 
C27 0.081(8) 0.128(11) 0.065(7) -0.023(7) 0.007(6) -0.030(8) 
C28 0.167(18) 0.133(14) 0.075(8) 0.000(9) -0.030(10) -0.032(14) 
C29 0.165(22) 0.190(25) 0.113(14) -0.027(16) -0.022(16) -0.007(21) 
C30 0.117(11) 0.092(8) 0.075(7) -0.001(6) 0.043(8) -0.001(8) 
C31 0.132(14) 0.122(12) 0.088(9) 0.007(8) 0.051(10) -0.002(11) 
C32 0.179(24) 0.166(21) 0.202(25) -0.006(19) 0.137(23) -0.001(19) 
C33 0.083(7) 0.170(15) 0.121(10) 0.004(11) 0.056(8) 0.026(10) 
C34 0.124(12) 0.203(17) 0.136(12) 0.013(13) 0.071(11) 0.021(13) 
C35 0.148(15) 0.255(22) 0.157(15) -0.010(16) 0.087(13) 0.013(17) 
C36 0.055(6) 0.162(16) 0.113(11) -0.003(11) 0.032(7) -0.005(8) 
C37 0.118(14) 0.201(19) 0.179(17) 0.003(15) 0.036(13) 0.000(14) 
C38 0.181(30) 0.243(37) 0.172(26) -0.018(26) -0.055(23) -0.017(29) 
C39 0.093(8) 0.095(8) 0.074(6) -0.020(6) 0.015(6) -0.021(8) 
C40 0.122(13) 0.098(10) 0.108(11) 0.001(8) 0.011(10) -0.035(10) 
C41 0.112(13) 0.177(21) 0.116(14) -0.012(13) -0.006(11) -0.038(14) 
C42 0.136(15) 0.082(9) 0.085(10) 0.003(8) 0.032(11) 0.010(9) 
C43 0.184(21) 0.102(11) 0.090(10) 0.009(8) 0.056(12) 0.005(12) 
C44 0.274(38) 0.137(17) 0.159(20) 0.020(15) 0.116(24) 0.087(22) 
N1' 0.060(8) 0.108(9) 0.079(8) -0.011(6) 0.018(5) -0.033(6) 
C2' 0.065(7) 0.105(9) 0.060(6) 0.001(6) 0.016(6) -0.002(7) 
N2' 0.065(5) 0.094(6) 0.050(5) -0.002(4) 0.017(4) -0.011(5) 
C3' 0.092(8) 0.093(8) 0.063(6) -0.011(5) 0.027(6) 0.000(6) 
C4' 0.092(9) 0.094(8) 0.062(6) -0.004(5) 0.030(6) -0.005(7) 
C5' 0.071(7) 0.098(7) 0.051(5) 0.010(5) 0.019(5) -0.008(6) 
N6' 0.065(5) 0.096(7) 0.059(5) -0.007(5) 0.018(5) -0.008(5) 
C7' 0.066(7) 0.068(7) 0.060(6) 0.006(5) 0.012(6) 0.004(6) 
N7' 0.071(5) 0.083(6) 0.045(4) 0.005(4) 0.003(4) 0.004(4) 
C8' 0.075(7) 0.095(8) 0.056(6) -0.005(5) 0.002(5) -0.012(6) 
C9' 0.071(7) 0.101(8) 0.067(7) 0.020(6) 0.016(6) 0.007(6) 
C10' 0.071(7) 0.074(7) 0.058(6) 0.008(5) 0.003(6) -0.001(6) 
N11' 0.068(7) 0.084(6) 0.060(5) 0.007(4) 0.014(5) 0.013(5) 
C12' 0.093(9) 0.072(6) 0.051(5) 0.004(4) 0.016(6) -0.005(6) 
N12' 0.071(6) 0.079(5) 0.054(4) 0.001(4) 0.010(4) -0.006(4) 
C13' 0.103(10) 0.078(7) 0.083(8) 0.007(6) 0.031(8) 0.011(7) 
C14' 0.124(13) 0.089(9) 0.066(8) -0.008(7) 0.015(9) 0.003(9) 
C15' 0.102(10) 0.074(7) 0.071(7) -0.007(5) 0.025(7) -0.017(7) 
N16' 0.091(8) 0.083(6) 0.067(6) -0.006(5) 0.010(6) -0.018(6) 
C17' 0.077(9) 0.074(7) 0.072(7) -0.004(6) 0.022(7) -0.023(7) 
N17' 0.067(5) 0.081(5) 0.057(5) 0.001(4) 0.013(4) -0.015(4) 
C18' 0.089(10) 0.109(10) 0.068(8) -0.004(7) 0.008(7) -0.031(8) 
C19' 0.067(8) 0.146(14) 0.078(8) 0.007(8) 0.008(7) -0.036(8) 
C20' 0.056(6) 0.107(8) 0.064(6) 0.010(6) 0.011(5) -0.029(6) 
C21' 0.093(10) 0.150(15) 0.093(9) 0.000(9) 0.039(8) 0.024(10) 
C22' 0.091(9) 0.157(16) 0.127(12) 0.000(13) 0.062(9) -0.009(12) 
C23' 0.106(12) 0.230(28) 0.181(21) 0.037(20) 0.095(15) 0.023(17) 
C24' 0.102(9) 0.100(9) 0.076(7) -0.009(6) 0.042(7) -0.001(7) 
C25' 0.136(14) 0.150(14) 0.062(7) -0.006(8) 0.035(8) 0.000(12) 
C26' 0.150(19) 0.218(27) 0.086(11) 0.011(14) 0.000(12) 0.002(20) 
C27' 0.078(6) 0.105(9) 0.071(7) -0.003(7) -0.012(6) 0.001(7) 
C28' 0.113(12) 0.144(13) 0.059(7) -0.005(8) 0.000(7) -0.006(11) 
C29' 0.182(24) 0.249(32) 0.062(8) -0.016(14) 0.000(11) 0.026(24) 
C30' 0.074(9) 0.131(13) 0.084(9) 0.024(8) 0.012(8) 0.029(8) 
C31' 0.131(19) 0.262(35) 0.189(25) 0.054(24) 0.072(19) 0.113(22) 
C32' 0.088(12) 0.276(37) 0.214(28) 0.044(26) 0.056(16) 0.072(19) 
C33' 0.160(15) 0.122(12) 0.107(10) 0.008(9) 0.057(10) 0.051(12) 
C34' 0.176(18) 0.185(17) 0.161(15) 0.010(14) 0.072(14) 0.047(15) 
C35' 0.206(21) 0.226(21) 0.195(20) -0.002(18) 0.087(17) 0.069(18) 
C36' 0.181(21) 0.072(8) 0.085(10) 0.002(7) 0.052(12) -0.017(10) 
C37' 0.139(13) 0.107(10) 0.070(7) -0.014(7) 0.029(8) -0.036(10) 
C38' 0.185(23) 0.163(18) 0.090(11) -0.038(11) 0.047(13) -0.078(17) 
C39' 0.111(12) 0.116(12) 0.097(10) -0.024(9) 0.009(9) -0.028(11) 
C40' 0.205(25) 0.154(17) 0.076(10) 0.002(10) -0.022(13) -0.087(18) 
C41' 0.212(30) 0.216(27) 0.095(13) -0.027(16) -0.023(16) -0.091(25) 
C42' 0.110(11) 0.184(14) 0.173(13) -0.021(12) 0.050(11) -0.048(10) 
C43' 0.142(14) 0.191(15) 0.183(15) -0.006(14) 0.053(14) -0.026(13) 
C44' 0.145(19) 0.200(21) 0.208(21) -0.035(19) 0.046(19) -0.033(19) 

_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 
Ce N2' 2.411(9) . ? 
Ce N7 2.412(8) . ? 
Ce N17 2.413(10) . ? 
Ce N12' 2.417(10) . ? 
Ce N7' 2.423(9) . ? 
Ce N2 2.424(10) . ? 
Ce N17' 2.425(9) . ? 
Ce N12 2.430(9) . ? 
N1 C20 1.33(2) . ? 
N1 C2 1.35(2) . ? 
C2 N2 1.33(2) . ? 
C2 C3 1.48(2) . ? 
N2 C5 1.392(14) . ? 
C3 C4 1.33(2) . ? 
C3 C21 1.52(2) . ? 
C4 C5 1.45(2) . ? 
C4 C24 1.52(2) . ? 
C5 N6 1.35(2) . ? 
N6 C7 1.34(2) . ? 
C7 N7 1.41(2) . ? 
C7 C8 1.42(2) . ? 
N7 C10 1.34(2) . ? 
C8 C9 1.42(2) . ? 
C8 C27 1.51(2) . ? 
C9 C10 1.47(2) . ? 
C9 C30 1.47(2) . ? 
C10 N11 1.35(2) . ? 
N11 C12 1.33(2) . ? 
C12 N12 1.35(2) . ? 
C12 C13 1.48(2) . ? 
N12 C15 1.385(15) . ? 
C13 C14 1.39(2) . ? 
C13 C33 1.49(2) . ? 
C14 C15 1.46(2) . ? 
C14 C36 1.47(2) . ? 
C15 N16 1.35(2) . ? 
N16 C17 1.32(2) . ? 
C17 N17 1.40(2) . ? 
C17 C18 1.47(2) . ? 
N17 C20 1.37(2) . ? 
C18 C19 1.37(2) . ? 
C18 C39 1.50(2) . ? 
C19 C20 1.46(2) . ? 
C19 C42 1.49(2) . ? 
C21 C22 1.48(2) . ? 
C22 C23 1.53(3) . ? 
C24 C25 1.51(2) . ? 
C25 C26 1.51(2) . ? 
C27 C28 1.51(2) . ? 
C28 C29 1.51(2) . ? 
C30 C31 1.47(2) . ? 
C31 C32 1.53(3) . ? 
C33 C34 1.53(3) . ? 
C34 C35 1.56(3) . ? 
C36 C37 1.44(3) . ? 
C37 C38 1.55(4) . ? 
C39 C40 1.51(2) . ? 
C40 C41 1.55(2) . ? 
C42 C43 1.45(3) . ? 
C43 C44 1.55(3) . ? 
N1' C20' 1.32(2) . ? 
N1' C2' 1.38(2) . ? 
C2' N2' 1.34(2) . ? 
C2' C3' 1.46(2) . ? 
N2' C5' 1.398(15) . ? 
C3' C4' 1.35(2) . ? 
C3' C21' 1.51(2) . ? 
C4' C5' 1.47(2) . ? 
C4' C24' 1.50(2) . ? 
C5' N6' 1.36(2) . ? 
N6' C7' 1.32(2) . ? 
C7' N7' 1.38(2) . ? 
C7' C8' 1.45(2) . ? 
N7' C10' 1.35(2) . ? 
C8' C9' 1.32(2) . ? 
C8' C27' 1.53(2) . ? 
C9' C10' 1.43(2) . ? 
C9' C30' 1.55(2) . ? 
C10' N11' 1.35(2) . ? 
N11' C12' 1.37(2) . ? 
C12' N12' 1.37(2) . ? 
C12' C13' 1.44(2) . ? 
N12' C15' 1.38(2) . ? 
C13' C14' 1.36(2) . ? 
C13' C33' 1.508(10) . ? 
C14' C15' 1.44(2) . ? 
C14' C36' 1.51(2) . ? 
C15' N16' 1.32(2) . ? 
N16' C17' 1.31(2) . ? 
C17' N17' 1.39(2) . ? 
C17' C18' 1.45(2) . ? 
N17' C20' 1.36(2) . ? 
C18' C19' 1.36(2) . ? 
C18' C39' 1.48(2) . ? 
C19' C20' 1.46(2) . ? 
C19' C42' 1.484(10) . ? 
C21' C22' 1.55(3) . ? 
C22' C23' 1.52(2) . ? 
C24' C25' 1.49(2) . ? 
C25' C26' 1.55(3) . ? 
C27' C28' 1.47(2) . ? 
C28' C29' 1.52(2) . ? 
C30' C31' 1.46(3) . ? 
C31' C32' 1.51(3) . ? 
C33' C34' 1.514(10) . ? 
C34' C35' 1.499(10) . ? 
C36' C37' 1.47(2) . ? 
C37' C38' 1.47(2) . ? 
C39' C40' 1.49(2) . ? 
C40' C41' 1.49(2) . ? 
C42' C43B 1.483(11) . ? 
C42' C43' 1.488(11) . ? 
C43' C44' 1.497(11) . ? 
C43B C44B 1.504(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 
N2' Ce N7 157.3(3) . . ? 
N2' Ce N17 77.6(3) . . ? 
N7 Ce N17 106.8(3) . . ? 
N2' Ce N12' 106.9(3) . . ? 
N7 Ce N12' 77.8(3) . . ? 
N17 Ce N12' 157.6(4) . . ? 
N2' Ce N7' 70.3(4) . . ? 
N7 Ce N7' 130.5(4) . . ? 
N17 Ce N7' 92.1(3) . . ? 
N12' Ce N7' 69.8(3) . . ? 
N2' Ce N2 91.7(4) . . ? 
N7 Ce N2 70.2(4) . . ? 
N17 Ce N2 68.6(3) . . ? 
N12' Ce N2 132.0(3) . . ? 
N7' Ce N2 156.4(3) . . ? 
N2' Ce N17' 68.1(3) . . ? 
N7 Ce N17' 94.0(4) . . ? 
N17 Ce N17' 130.5(4) . . ? 
N12' Ce N17' 69.6(4) . . ? 
N7' Ce N17' 107.8(3) . . ? 
N2 Ce N17' 77.7(3) . . ? 
N2' Ce N12 132.0(3) . . ? 
N7 Ce N12 68.6(4) . . ? 
N17 Ce N12 69.9(3) . . ? 
N12' Ce N12 92.5(3) . . ? 
N7' Ce N12 76.4(3) . . ? 
N2 Ce N12 107.4(3) . . ? 
N17' Ce N12 157.8(3) . . ? 
C20 N1 C2 122.1(12) . . ? 
N2 C2 N1 127.9(12) . . ? 
N2 C2 C3 110.8(12) . . ? 
N1 C2 C3 120.9(12) . . ? 
C2 N2 C5 106.1(11) . . ? 
C2 N2 Ce 124.2(8) . . ? 
C5 N2 Ce 123.3(8) . . ? 
C4 C3 C2 106.0(12) . . ? 
C4 C3 C21 132.0(13) . . ? 
C2 C3 C21 122.0(13) . . ? 
C3 C4 C5 107.6(11) . . ? 
C3 C4 C24 129.0(13) . . ? 
C5 C4 C24 123.1(13) . . ? 
N6 C5 N2 126.6(12) . . ? 
N6 C5 C4 123.8(11) . . ? 
N2 C5 C4 109.4(11) . . ? 
C7 N6 C5 124.5(11) . . ? 
N6 C7 N7 125.6(12) . . ? 
N6 C7 C8 123.0(12) . . ? 
N7 C7 C8 111.3(13) . . ? 
C10 N7 C7 104.8(10) . . ? 
C10 N7 Ce 124.1(8) . . ? 
C7 N7 Ce 124.1(9) . . ? 
C9 C8 C7 106.9(11) . . ? 
C9 C8 C27 128.4(13) . . ? 
C7 C8 C27 124.6(14) . . ? 
C8 C9 C10 103.6(11) . . ? 
C8 C9 C30 130.9(13) . . ? 
C10 C9 C30 125.4(14) . . ? 
N7 C10 N11 128.0(12) . . ? 
N7 C10 C9 113.2(12) . . ? 
N11 C10 C9 118.6(13) . . ? 
C12 N11 C10 120.3(13) . . ? 
N11 C12 N12 128.6(13) . . ? 
N11 C12 C13 120.8(12) . . ? 
N12 C12 C13 110.5(12) . . ? 
C12 N12 C15 106.8(10) . . ? 
C12 N12 Ce 124.1(8) . . ? 
C15 N12 Ce 123.5(7) . . ? 
C14 C13 C12 106.1(11) . . ? 
C14 C13 C33 130.3(13) . . ? 
C12 C13 C33 123.5(13) . . ? 
C13 C14 C15 105.9(11) . . ? 
C13 C14 C36 128.7(14) . . ? 
C15 C14 C36 125.1(14) . . ? 
N16 C15 N12 128.2(11) . . ? 
N16 C15 C14 120.9(12) . . ? 
N12 C15 C14 110.6(11) . . ? 
C17 N16 C15 121.3(12) . . ? 
N16 C17 N17 129.1(12) . . ? 
N16 C17 C18 120.8(12) . . ? 
N17 C17 C18 109.3(12) . . ? 
C20 N17 C17 104.9(10) . . ? 
C20 N17 Ce 127.0(8) . . ? 
C17 N17 Ce 123.4(9) . . ? 
C19 C18 C17 108.3(12) . . ? 
C19 C18 C39 129.5(13) . . ? 
C17 C18 C39 122.1(13) . . ? 
C18 C19 C20 104.6(12) . . ? 
C18 C19 C42 129.8(16) . . ? 
C20 C19 C42 125.0(15) . . ? 
N1 C20 N17 126.1(12) . . ? 
N1 C20 C19 120.9(12) . . ? 
N17 C20 C19 113.0(12) . . ? 
C22 C21 C3 111.7(14) . . ? 
C21 C22 C23 109.6(19) . . ? 
C25 C24 C4 111.3(12) . . ? 
C24 C25 C26 112.3(18) . . ? 
C8 C27 C28 112.6(13) . . ? 
C29 C28 C27 112.4(18) . . ? 
C31 C30 C9 115.0(13) . . ? 
C30 C31 C32 111.5(17) . . ? 
C13 C33 C34 111.9(17) . . ? 
C33 C34 C35 110.6(22) . . ? 
C37 C36 C14 116.2(18) . . ? 
C36 C37 C38 112.7(26) . . ? 
C18 C39 C40 112.5(13) . . ? 
C39 C40 C41 113.0(15) . . ? 
C43 C42 C19 111.8(15) . . ? 
C42 C43 C44 109.1(16) . . ? 
C20' N1' C2' 120.7(14) . . ? 
N2' C2' N1' 126.1(13) . . ? 
N2' C2' C3' 112.5(12) . . ? 
N1' C2' C3' 121.4(14) . . ? 
C2' N2' C5' 103.5(10) . . ? 
C2' N2' Ce 128.2(9) . . ? 
C5' N2' Ce 123.0(8) . . ? 
C4' C3' C2' 107.4(13) . . ? 
C4' C3' C21' 127.8(12) . . ? 
C2' C3' C21' 124.6(14) . . ? 
C3' C4' C5' 104.2(11) . . ? 
C3' C4' C24' 133.6(14) . . ? 
C5' C4' C24' 122.0(13) . . ? 
N6' C5' N2' 126.7(12) . . ? 
N6' C5' C4' 121.0(11) . . ? 
N2' C5' C4' 112.1(11) . . ? 
C7' N6' C5' 122.5(12) . . ? 
N6' C7' N7' 128.0(13) . . ? 
N6' C7' C8' 123.3(12) . . ? 
N7' C7' C8' 108.7(12) . . ? 
C10' N7' C7' 106.8(10) . . ? 
C10' N7' Ce 124.5(7) . . ? 
C7' N7' Ce 123.6(8) . . ? 
C9' C8' C7' 106.4(11) . . ? 
C9' C8' C27' 131.2(13) . . ? 
C7' C8' C27' 122.3(13) . . ? 
C8' C9' C10' 108.6(12) . . ? 
C8' C9' C30' 126.7(13) . . ? 
C10' C9' C30' 124.6(14) . . ? 
N11' C10' N7' 128.1(12) . . ? 
N11' C10' C9' 122.4(13) . . ? 
N7' C10' C9' 109.2(12) . . ? 
C10' N11' C12' 122.7(12) . . ? 
N11' C12' N12' 125.3(11) . . ? 
N11' C12' C13' 122.4(13) . . ? 
N12' C12' C13' 112.0(12) . . ? 
C12' N12' C15' 105.3(11) . . ? 
C12' N12' Ce 126.6(8) . . ? 
C15' N12' Ce 124.2(9) . . ? 
C14' C13' C12' 104.8(13) . . ? 
C14' C13' C33' 134.4(16) . . ? 
C12' C13' C33' 120.7(14) . . ? 
C13' C14' C15' 108.6(13) . . ? 
C13' C14' C36' 126.0(18) . . ? 
C15' C14' C36' 125.2(18) . . ? 
N16' C15' N12' 128.7(14) . . ? 
N16' C15' C14' 122.0(13) . . ? 
N12' C15' C14' 109.3(14) . . ? 
C17' N16' C15' 122.9(12) . . ? 
N16' C17' N17' 126.6(14) . . ? 
N16' C17' C18' 122.3(13) . . ? 
N17' C17' C18' 110.8(13) . . ? 
C20' N17' C17' 105.7(11) . . ? 
C20' N17' Ce 123.7(8) . . ? 
C17' N17' Ce 122.4(9) . . ? 
C19' C18' C17' 105.8(12) . . ? 
C19' C18' C39' 131.0(17) . . ? 
C17' C18' C39' 123.0(17) . . ? 
C18' C19' C20' 107.2(14) . . ? 
C18' C19' C42' 126.7(17) . . ? 
C20' C19' C42' 125.9(18) . . ? 
N1' C20' N17' 128.3(11) . . ? 
N1' C20' C19' 121.0(14) . . ? 
N17' C20' C19' 110.4(13) . . ? 
C3' C21' C22' 110.2(14) . . ? 
C23' C22' C21' 111.8(18) . . ? 
C25' C24' C4' 114.1(13) . . ? 
C24' C25' C26' 110.4(18) . . ? 
C28' C27' C8' 112.9(13) . . ? 
C27' C28' C29' 114.8(18) . . ? 
C31' C30' C9' 119.9(13) . . ? 
C30' C31' C32' 114.1(22) . . ? 
C13' C33' C34' 111.3(13) . . ? 
C35' C34' C33' 113.7(17) . . ? 
C37' C36' C14' 116.5(14) . . ? 
C36' C37' C38' 112.1(14) . . ? 
C18' C39' C40' 114.1(15) . . ? 
C39' C40' C41' 115.9(19) . . ? 
C43B C42' C19' 120.0(18) . . ? 
C19' C42' C43' 118.7(17) . . ? 
C42' C43' C44' 112.6(19) . . ? 
C42' C43B C44B 113.0(21) . . ? 

_refine_diff_density_max    0.428 
_refine_diff_density_min   -0.969 
_refine_diff_density_rms    0.062