#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/07/7010762.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7010762
loop_
_publ_author_name
'Garrido Montalban, Antonio'
'Michel, Sarah L. J.'
'Baum, Sven M.'
'Vesper, Benjamin J.'
'White, Andrew J. P.'
'Williams, David J.'
'Barrett, Anthony G. M.'
'Hoffman, Brian M.'
_publ_section_title
;
 Lanthanide porphyrazine sandwich complexes: synthetic, structural and
 spectroscopic investigations
;
_journal_issue                   22
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3269
_journal_paper_doi               10.1039/b103346h
_journal_year                    2001
_chemical_formula_sum            'C80 H112 Ce N16'
_chemical_formula_weight         1437.98
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 112.655(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   32.0941(15)
_cell_length_b                   9.6173(8)
_cell_length_c                   27.8404(13)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.98
_cell_measurement_theta_min      10.92
_cell_volume                     7930.1(9)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0636
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            5919
_diffrn_reflns_theta_max         62.51
_diffrn_reflns_theta_min         4.83
_diffrn_standards_decay_%        11.83
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.829
_exptl_absorpt_correction_T_max  0.8292
_exptl_absorpt_correction_T_min  0.3662
_exptl_absorpt_correction_type   Semi-empirical
_exptl_crystal_colour            'Iridescent purple'
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_description       Plates
_exptl_crystal_F_000             3048
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.428
_refine_diff_density_min         -0.969
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.002(7)
_refine_ls_extinction_coef       0.00009(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.051
_refine_ls_goodness_of_fit_obs   1.060
_refine_ls_matrix_type           full
_refine_ls_number_parameters     884
_refine_ls_number_reflns         5918
_refine_ls_number_restraints     164
_refine_ls_restrained_S_all      1.054
_refine_ls_restrained_S_obs      1.062
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_obs          0.0526
_refine_ls_shift/esd_max         0.004
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0815P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1398
_refine_ls_wR_factor_obs         0.1272
_reflns_number_observed          4970
_reflns_number_total             5919
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b103346h.txt
_cod_data_source_block           AGMB9719
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0815P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0815P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        7930.1(8)
_cod_original_sg_symbol_H-M      Cc
_cod_original_formula_sum        'C80 H112 N16 Ce'
_cod_database_code               7010762
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'
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_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'
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) . . ?
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) . ?
