#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/00/4320040.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_4320040
loop_
_publ_author_name
'Christelle Rivière'
'Martine Nierlich'
'Michel Ephritikhine'
'Charles Madic'
_publ_contact_author_address
;
      CEA/Saclay, SCM 
      Bât. 125
      91191 Gif-sur-Yvette Cedex
      France
;
_publ_contact_author_email       nierlich@drecam.cea.fr
_publ_contact_author_fax         '01 69 08 66 40'
_publ_contact_author_name        ' Nierlich Martine'
_publ_contact_author_phone       '01 69 08 32 22'
_publ_section_title
;
 Complexation Studies of Iodides of Trivalent Uranium and Lanthanides (Ce
 and Nd) with 2,2'-Bipyridine in Anhydrous Pyridine Solutions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4428
_journal_page_last               4435
_journal_paper_doi               10.1021/ic001411j
_journal_volume                  40
_journal_year                    2001
_chemical_formula_moiety
;
C50 H42 Ce2 I6 N10, 2.5(N C5 H5), 0.5(N2 C10 H8)
;
_chemical_formula_sum            'C67.5 H58.5 Ce2 I6 N13.5'
_chemical_formula_weight         2100.42
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 96.03(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.182(3)
_cell_length_b                   20.779(4)
_cell_length_c                   23.992(5)
_cell_measurement_reflns_used    43453
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     7031(3)
_computing_cell_refinement       'DENZO(Otwinowski& Minor,1997)'
_computing_data_collection       'DENZO(Otwinowski& Minor,1997)'
_computing_data_reduction        'DENZO(Otwinowski& Minor,1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick,1997)'
_computing_publication_material  'SHELXTL (Sheldrick,1997)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1990)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       'Nonius Kappa CCD diffractometer'
_diffrn_measurement_method       'φ rotation scans with 2°steps'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_av_sigmaI/netI    0.0382
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            43453
_diffrn_reflns_theta_full        24.73
_diffrn_reflns_theta_max         24.73
_diffrn_reflns_theta_min         2.53
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    3.963
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.984
_exptl_crystal_density_meas      ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             3968
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.639
_refine_diff_density_min         -0.958
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.039
_refine_ls_goodness_of_fit_obs   1.039
_refine_ls_matrix_type           full
_refine_ls_number_parameters     802
_refine_ls_number_reflns         11852
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_restrained_S_obs      1.055
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_obs          0.0320
_refine_ls_shift/esd_max         0.008
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0164P)²+23.7247P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0693
_refine_ls_wR_factor_obs         0.0628
_reflns_number_observed          9454
_reflns_number_total             11915
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic001411j_2.cif
_cod_data_source_block           Ce
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0164P)^2^+23.7247P] 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^)+(0.0164P)^2^+23.7247P] 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        7031.0(24)
_cod_original_formula_sum        'C67.50 H58.50 Ce2 I6 N13.50'
_cod_database_code               4320040
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_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 -1.001541(18) 0.417700(13) 0.173790(11) 0.01537(7) Uani 1 1 d . . .
Ce2 Ce -0.515711(18) 1.083254(13) 0.177525(11) 0.01523(7) Uani 1 1 d . . .
I1 I -0.90982(2) 0.489430(15) 0.284428(13) 0.02101(8) Uani 1 1 d . . .
I2 I -1.00776(2) 0.302456(15) 0.083302(13) 0.02215(8) Uani 1 1 d . . .
I3 I -1.00274(2) 0.300779(15) 0.264240(14) 0.02334(8) Uani 1 1 d . . .
I4 I -0.42674(2) 1.008549(16) 0.288560(13) 0.02199(8) Uani 1 1 d . . .
I5 I -0.51564(2) 1.201079(15) 0.091391(14) 0.02264(8) Uani 1 1 d . . .
I6 I -0.51226(2) 1.194320(16) 0.273307(14) 0.02542(9) Uani 1 1 d . . .
N1 N -0.9207(3) 0.51545(19) 0.12478(17) 0.0204(9) Uani 1 1 d . . .
N2 N -1.0866(3) 0.46568(19) 0.07622(17) 0.0202(9) Uani 1 1 d . . .
N3 N -1.1176(3) 0.51586(18) 0.18769(16) 0.0180(9) Uani 1 1 d . . .
N4 N -1.1841(3) 0.39368(19) 0.17479(17) 0.0198(9) Uani 1 1 d . . .
N5 N -0.8199(3) 0.38173(19) 0.17881(18) 0.0236(10) Uani 1 1 d . . .
N6 N -0.6055(3) 1.04343(19) 0.07815(17) 0.0196(9) Uani 1 1 d . . .
N7 N -0.4421(3) 0.98801(19) 0.12377(17) 0.0220(9) Uani 1 1 d . . .
N8 N -0.6319(3) 0.98248(19) 0.18708(16) 0.0193(9) Uani 1 1 d . . .
N9 N -0.6980(3) 1.10418(19) 0.17956(17) 0.0199(9) Uani 1 1 d . . .
N10 N -0.3322(3) 1.11602(19) 0.17992(17) 0.0198(9) Uani 1 1 d . . .
N11 N -0.7535(5) 0.2581(3) -0.1137(3) 0.0608(17) Uani 1 1 d . . .
N12 N -0.2689(4) 1.2100(3) -0.0071(2) 0.0454(14) Uani 1 1 d . . .
N13 N -0.0462(3) 1.0782(2) 0.01623(19) 0.0319(11) Uani 1 1 d . . .
C1 C -0.8335(3) 0.5361(2) 0.1440(2) 0.0222(11) Uani 1 1 d . . .
H1A H -0.7990 0.5123 0.1719 0.027 Uiso 1 1 calc R . .
C2 C -0.7922(4) 0.5911(2) 0.1246(2) 0.0238(11) Uani 1 1 d . . .
H2A H -0.7310 0.6031 0.1385 0.029 Uiso 1 1 calc R . .
C3 C -0.8439(4) 0.6275(3) 0.0842(2) 0.0301(13) Uani 1 1 d . . .
H3A H -0.8188 0.6652 0.0710 0.036 Uiso 1 1 calc R . .
C4 C -0.9335(4) 0.6073(3) 0.0636(2) 0.0273(12) Uani 1 1 d . . .
H4A H -0.9694 0.6312 0.0363 0.033 Uiso 1 1 calc R . .
C5 C -0.9700(3) 0.5505(2) 0.0842(2) 0.0207(11) Uani 1 1 d . . .
C6 C -1.0654(3) 0.5266(2) 0.0615(2) 0.0220(11) Uani 1 1 d . . .
C7 C -1.1289(4) 0.5641(3) 0.0277(2) 0.0356(14) Uani 1 1 d . . .
H7A H -1.1131 0.6059 0.0184 0.043 Uiso 1 1 calc R . .
C8 C -1.2159(4) 0.5384(3) 0.0079(3) 0.0376(15) Uani 1 1 d . . .
H8A H -1.2606 0.5635 -0.0133 0.045 Uiso 1 1 calc R . .
C9 C -1.2359(4) 0.4756(3) 0.0199(2) 0.0289(12) Uani 1 1 d . . .
H9A H -1.2928 0.4567 0.0056 0.035 Uiso 1 1 calc R . .
C10 C -1.1694(4) 0.4414(2) 0.0537(2) 0.0231(11) Uani 1 1 d . . .
H10A H -1.1827 0.3986 0.0614 0.028 Uiso 1 1 calc R . .
C11 C -1.0836(4) 0.5762(2) 0.1966(2) 0.0209(11) Uani 1 1 d . . .
H11B H -1.0183 0.5822 0.2005 0.025 Uiso 1 1 calc R . .
C12 C -1.1408(4) 0.6290(2) 0.2003(2) 0.0255(12) Uani 1 1 d . . .
H12B H -1.1145 0.6698 0.2060 0.031 Uiso 1 1 calc R . .
C13 C -1.2383(4) 0.6208(2) 0.1955(2) 0.0268(12) Uani 1 1 d . . .
H13B H -1.2783 0.6558 0.1984 0.032 Uiso 1 1 calc R . .
C14 C -1.2751(4) 0.5600(2) 0.1863(2) 0.0243(12) Uani 1 1 d . . .
H14A H -1.3404 0.5534 0.1829 0.029 Uiso 1 1 calc R . .
C15 C -1.2133(3) 0.5084(2) 0.18210(19) 0.0194(10) Uani 1 1 d . . .
C16 C -1.2497(3) 0.4415(2) 0.17240(19) 0.0181(10) Uani 1 1 d . . .
C17 C -1.3465(3) 0.4281(3) 0.1623(2) 0.0253(12) Uani 1 1 d . . .
H17A H -1.3907 0.4613 0.1603 0.030 Uiso 1 1 calc R . .
C18 C -1.3758(3) 0.3652(3) 0.1554(2) 0.0276(12) Uani 1 1 d . . .
H18A H -1.4400 0.3556 0.1480 0.033 Uiso 1 1 calc R . .
C19 C -1.3096(3) 0.3166(2) 0.1595(2) 0.0227(11) Uani 1 1 d . . .
H19A H -1.3281 0.2737 0.1561 0.027 Uiso 1 1 calc R . .
C20 C -1.2152(4) 0.3330(2) 0.1687(2) 0.0218(11) Uani 1 1 d . . .
H20A H -1.1705 0.3001 0.1707 0.026 Uiso 1 1 calc R . .
C21 C -0.7744(4) 0.3766(2) 0.1324(2) 0.0245(11) Uani 1 1 d . . .
H21A H -0.8050 0.3918 0.0988 0.029 Uiso 1 1 calc R . .
C22 C -0.6856(4) 0.3503(2) 0.1319(2) 0.0266(12) Uani 1 1 d . . .
H22A H -0.6569 0.3480 0.0988 0.032 Uiso 1 1 calc R . .
C23 C -0.6399(4) 0.3273(2) 0.1817(2) 0.0250(12) Uani 1 1 d . . .
H23A H -0.5801 0.3087 0.1825 0.030 Uiso 1 1 calc R . .
C24 C -0.6836(4) 0.3323(2) 0.2300(2) 0.0276(12) Uani 1 1 d . . .
H24A H -0.6542 0.3173 0.2640 0.033 Uiso 1 1 calc R . .
C25 C -0.7728(3) 0.3601(2) 0.2265(2) 0.0239(11) Uani 1 1 d . . .
H25A H -0.8018 0.3640 0.2594 0.029 Uiso 1 1 calc R . .
C26 C -0.6860(3) 1.0718(3) 0.0563(2) 0.0249(12) Uani 1 1 d . . .
H26A H -0.6995 1.1128 0.0687 0.030 Uiso 1 1 calc R . .
C27 C -0.7500(4) 1.0435(3) 0.0163(2) 0.0341(14) Uani 1 1 d . . .
H27A H -0.8052 1.0649 0.0025 0.041 Uiso 1 1 calc R . .
C28 C -0.7304(4) 0.9834(3) -0.0024(2) 0.0381(15) Uani 1 1 d . . .
H28A H -0.7736 0.9623 -0.0280 0.046 Uiso 1 1 calc R . .
C29 C -0.6457(4) 0.9542(3) 0.0171(2) 0.0338(14) Uani 1 1 d . . .
H29A H -0.6299 0.9141 0.0034 0.041 Uiso 1 1 calc R . .
C30 C -0.5838(4) 0.9855(2) 0.0576(2) 0.0231(11) Uani 1 1 d . . .
C31 C -0.4911(4) 0.9573(2) 0.0795(2) 0.0219(11) Uani 1 1 d . . .
C32 C -0.4548(4) 0.9030(2) 0.0553(2) 0.0309(13) Uani 1 1 d . . .
H32A H -0.4891 0.8827 0.0251 0.037 Uiso 1 1 calc R . .
C33 C -0.3677(4) 0.8799(3) 0.0765(2) 0.0360(14) Uani 1 1 d . . .
H33A H -0.3424 0.8439 0.0605 0.043 Uiso 1 1 calc R . .
C34 C -0.3180(4) 0.9097(3) 0.1210(2) 0.0310(13) Uani 1 1 d . . .
H34A H -0.2592 0.8942 0.1359 0.037 Uiso 1 1 calc R . .
C35 C -0.3575(4) 0.9639(2) 0.1437(2) 0.0243(11) Uani 1 1 d . . .
H35A H -0.3236 0.9843 0.1740 0.029 Uiso 1 1 calc R . .
C36 C -0.5972(4) 0.9222(2) 0.1961(2) 0.0236(11) Uani 1 1 d . . .
H36A H -0.5317 0.9168 0.1999 0.028 Uiso 1 1 calc R . .
C37 C -0.6533(4) 0.8685(3) 0.2000(2) 0.0257(12) Uani 1 1 d . . .
H37A H -0.6266 0.8279 0.2059 0.031 Uiso 1 1 calc R . .
C38 C -0.7510(4) 0.8769(3) 0.1947(2) 0.0297(13) Uani 1 1 d . . .
H38A H -0.7909 0.8418 0.1971 0.036 Uiso 1 1 calc R . .
C39 C -0.7886(4) 0.9379(2) 0.1858(2) 0.0261(12) Uani 1 1 d . . .
H39A H -0.8539 0.9443 0.1828 0.031 Uiso 1 1 calc R . .
C40 C -0.7269(3) 0.9902(2) 0.1815(2) 0.0202(11) Uani 1 1 d . . .
C41 C -0.7625(3) 1.0565(2) 0.1729(2) 0.0193(11) Uani 1 1 d . . .
C42 C -0.8577(3) 1.0701(3) 0.1564(2) 0.0247(12) Uani 1 1 d . . .
H42A H -0.9014 1.0368 0.1512 0.030 Uiso 1 1 calc R . .
C43 C -0.8872(4) 1.1328(3) 0.1479(2) 0.0322(13) Uani 1 1 d . . .
H43A H -0.9505 1.1419 0.1363 0.039 Uiso 1 1 calc R . .
C44 C -0.8216(4) 1.1821(3) 0.1567(2) 0.0289(12) Uani 1 1 d . . .
H44A H -0.8399 1.2249 0.1520 0.035 Uiso 1 1 calc R . .
C45 C -0.7281(3) 1.1656(2) 0.1726(2) 0.0221(11) Uani 1 1 d . . .
H45A H -0.6838 1.1984 0.1788 0.027 Uiso 1 1 calc R . .
C46 C -0.2903(3) 1.1200(2) 0.1323(2) 0.0233(11) Uani 1 1 d . . .
H46A H -0.3234 1.1047 0.0994 0.028 Uiso 1 1 calc R . .
C47 C -0.2014(4) 1.1453(2) 0.1295(2) 0.0254(12) Uani 1 1 d . . .
H47A H -0.1753 1.1465 0.0956 0.030 Uiso 1 1 calc R . .
C48 C -0.1512(4) 1.1689(2) 0.1777(2) 0.0255(12) Uani 1 1 d . . .
H48A H -0.0914 1.1868 0.1768 0.031 Uiso 1 1 calc R . .
C49 C -0.1925(3) 1.1650(2) 0.2270(2) 0.0246(12) Uani 1 1 d . . .
H49A H -0.1604 1.1799 0.2603 0.030 Uiso 1 1 calc R . .
C50 C -0.2825(3) 1.1385(2) 0.2265(2) 0.0234(11) Uani 1 1 d . . .
H50A H -0.3096 1.1362 0.2601 0.028 Uiso 1 1 calc R . .
C51 C -0.6860(5) 0.2907(4) -0.0782(4) 0.070(3) Uani 1 1 d . . .
H51A H -0.6362 0.3102 -0.0940 0.083 Uiso 1 1 calc R . .
C52 C -0.6882(5) 0.2958(3) -0.0226(3) 0.060(2) Uani 1 1 d . . .
H52A H -0.6409 0.3182 -0.0009 0.072 Uiso 1 1 calc R . .
C53 C -0.7580(5) 0.2689(3) 0.0007(3) 0.056(2) Uani 1 1 d . . .
H53A H -0.7590 0.2714 0.0393 0.067 Uiso 1 1 calc R . .
C54 C -0.8293(4) 0.2371(3) -0.0309(3) 0.0504(18) Uani 1 1 d . . .
H54A H -0.8793 0.2189 -0.0143 0.060 Uiso 1 1 calc R . .
C55 C -0.8255(4) 0.2327(3) -0.0878(3) 0.0457(16) Uani 1 1 d . . .
H55A H -0.8742 0.2115 -0.1095 0.055 Uiso 1 1 calc R . .
C56 C -0.2967(5) 1.2609(3) 0.0203(3) 0.0423(16) Uani 1 1 d . . .
H56A H -0.2732 1.2656 0.0577 0.051 Uiso 1 1 calc R . .
C57 C -0.3575(4) 1.3064(3) -0.0028(3) 0.0394(15) Uani 1 1 d . . .
H57A H -0.3750 1.3410 0.0183 0.047 Uiso 1 1 calc R . .
C58 C -0.3925(5) 1.3002(3) -0.0582(3) 0.0499(17) Uani 1 1 d . . .
H58A H -0.4344 1.3304 -0.0753 0.060 Uiso 1 1 calc R . .
C59 C -0.3638(5) 1.2482(3) -0.0875(3) 0.058(2) Uani 1 1 d . . .
H59A H -0.3858 1.2424 -0.1251 0.070 Uiso 1 1 calc R . .
C60 C -0.3026(5) 1.2053(3) -0.0605(3) 0.0511(18) Uani 1 1 d . . .
H60A H -0.2833 1.1705 -0.0808 0.061 Uiso 1 1 calc R . .
C61 C -0.0619(4) 1.1353(3) -0.0082(3) 0.0363(14) Uani 1 1 d . . .
H61A H -0.0872 1.1678 0.0124 0.044 Uiso 1 1 calc R . .
C62 C -0.0430(4) 1.1493(3) -0.0619(2) 0.0331(13) Uani 1 1 d . . .
H62A H -0.0567 1.1897 -0.0774 0.040 Uiso 1 1 calc R . .
C63 C -0.0030(4) 1.1018(3) -0.0924(2) 0.0316(13) Uani 1 1 d . . .
H63A H 0.0118 1.1098 -0.1287 0.038 Uiso 1 1 calc R . .
C64 C 0.0144(4) 1.0422(3) -0.0679(2) 0.0262(12) Uani 1 1 d . . .
H64A H 0.0408 1.0094 -0.0875 0.031 Uiso 1 1 calc R . .
C65 C -0.0079(3) 1.0318(2) -0.0137(2) 0.0226(11) Uani 1 1 d . . .
C66 C -0.4742(4) 0.5254(3) -0.0475(3) 0.0381(15) Uani 1 1 d . . .
H66A H -0.4564 0.5422 -0.0808 0.046 Uiso 1 1 calc R . .
C67 C -0.5104(4) 0.4635(3) -0.0468(3) 0.0435(16) Uani 1 1 d . . .
H67A H -0.5172 0.4391 -0.0795 0.052 Uiso 1 1 calc R . .
C68 C -0.5356(4) 0.4388(3) 0.0007(3) 0.0322(13) Uani 1 1 d . . .
H68A H -0.5598 0.3973 0.0014 0.039 Uiso 1 1 calc R . .
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'
I I -0.4742 1.8119 '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'
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
N4 Ce1 N3 61.57(12) . . ?
N4 Ce1 N1 128.01(12) . . ?
N3 Ce1 N1 76.81(12) . . ?
N4 Ce1 N5 152.67(12) . . ?
N3 Ce1 N5 144.48(12) . . ?
N1 Ce1 N5 77.06(12) . . ?
N4 Ce1 N2 74.29(12) . . ?
N3 Ce1 N2 66.51(12) . . ?
N1 Ce1 N2 60.74(12) . . ?
N5 Ce1 N2 118.78(13) . . ?
N4 Ce1 I1 113.22(9) . . ?
N3 Ce1 I1 75.06(9) . . ?
N1 Ce1 I1 81.65(9) . . ?
N5 Ce1 I1 77.70(9) . . ?
N2 Ce1 I1 130.62(9) . . ?
N4 Ce1 I2 84.74(9) . . ?
N3 Ce1 I2 132.74(9) . . ?
N1 Ce1 I2 104.55(9) . . ?
N5 Ce1 I2 77.34(9) . . ?
N2 Ce1 I2 73.35(8) . . ?
I1 Ce1 I2 152.115(13) . . ?
N4 Ce1 I3 77.24(9) . . ?
N3 Ce1 I3 116.16(8) . . ?
N1 Ce1 I3 153.44(9) . . ?
N5 Ce1 I3 80.44(9) . . ?
N2 Ce1 I3 144.78(9) . . ?
I1 Ce1 I3 79.917(18) . . ?
I2 Ce1 I3 83.863(19) . . ?
N9 Ce2 N7 125.06(12) . . ?
N9 Ce2 N10 155.68(12) . . ?
N7 Ce2 N10 76.58(12) . . ?
N9 Ce2 N8 60.95(12) . . ?
N7 Ce2 N8 74.63(12) . . ?
N10 Ce2 N8 142.83(12) . . ?
N9 Ce2 N6 72.22(12) . . ?
N7 Ce2 N6 60.95(12) . . ?
N10 Ce2 N6 117.44(12) . . ?
N8 Ce2 N6 66.54(12) . . ?
N9 Ce2 I5 87.28(9) . . ?
N7 Ce2 I5 103.36(9) . . ?
N10 Ce2 I5 75.76(9) . . ?
N8 Ce2 I5 133.77(9) . . ?
N6 Ce2 I5 72.42(8) . . ?
N9 Ce2 I4 111.40(9) . . ?
N7 Ce2 I4 84.38(9) . . ?
N10 Ce2 I4 79.05(9) . . ?
N8 Ce2 I4 75.21(9) . . ?
N6 Ce2 I4 133.35(9) . . ?
I5 Ce2 I4 150.970(13) . . ?
N9 Ce2 I6 79.12(9) . . ?
N7 Ce2 I6 154.22(9) . . ?
N10 Ce2 I6 82.10(9) . . ?
N8 Ce2 I6 117.13(8) . . ?
N6 Ce2 I6 143.93(9) . . ?
I5 Ce2 I6 84.982(19) . . ?
I4 Ce2 I6 77.430(19) . . ?
C1 N1 C5 117.5(4) . . ?
C1 N1 Ce1 121.0(3) . . ?
C5 N1 Ce1 121.0(3) . . ?
C10 N2 C6 117.2(4) . . ?
C10 N2 Ce1 120.1(3) . . ?
C6 N2 Ce1 118.5(3) . . ?
C11 N3 C15 117.3(4) . . ?
C11 N3 Ce1 121.0(3) . . ?
C15 N3 Ce1 121.6(3) . . ?
C20 N4 C16 117.9(4) . . ?
C20 N4 Ce1 119.3(3) . . ?
C16 N4 Ce1 122.0(3) . . ?
C25 N5 C21 116.1(4) . . ?
C25 N5 Ce1 121.6(3) . . ?
C21 N5 Ce1 121.8(3) . . ?
C26 N6 C30 117.8(4) . . ?
C26 N6 Ce2 120.8(3) . . ?
C30 N6 Ce2 119.3(3) . . ?
C35 N7 C31 117.8(4) . . ?
C35 N7 Ce2 119.5(3) . . ?
C31 N7 Ce2 122.4(3) . . ?
C40 N8 C36 117.9(4) . . ?
C40 N8 Ce2 120.9(3) . . ?
C36 N8 Ce2 121.2(3) . . ?
C41 N9 C45 118.6(4) . . ?
C41 N9 Ce2 122.3(3) . . ?
C45 N9 Ce2 117.0(3) . . ?
C50 N10 C46 116.6(4) . . ?
C50 N10 Ce2 121.9(3) . . ?
C46 N10 Ce2 120.7(3) . . ?
C55 N11 C51 114.4(7) . . ?
C60 N12 C56 116.2(5) . . ?
C61 N13 C65 117.4(5) . . ?
N1 C1 C2 123.6(5) . . ?
C3 C2 C1 118.4(5) . . ?
C4 C3 C2 119.1(5) . . ?
C3 C4 C5 119.5(5) . . ?
N1 C5 C4 121.8(5) . . ?
N1 C5 C6 117.6(4) . . ?
C4 C5 C6 120.6(4) . . ?
N2 C6 C7 121.8(5) . . ?
N2 C6 C5 115.8(4) . . ?
C7 C6 C5 122.4(5) . . ?
C8 C7 C6 119.1(5) . . ?
C9 C8 C7 119.4(5) . . ?
C8 C9 C10 118.1(5) . . ?
N2 C10 C9 124.1(5) . . ?
N3 C11 C12 123.2(5) . . ?
C11 C12 C13 119.1(5) . . ?
C14 C13 C12 119.0(5) . . ?
C13 C14 C15 119.1(5) . . ?
N3 C15 C14 122.2(5) . . ?
N3 C15 C16 116.6(4) . . ?
C14 C15 C16 121.1(4) . . ?
N4 C16 C17 121.1(5) . . ?
N4 C16 C15 116.7(4) . . ?
C17 C16 C15 122.1(4) . . ?
C18 C17 C16 119.4(5) . . ?
C17 C18 C19 119.6(5) . . ?
C18 C19 C20 118.3(5) . . ?
N4 C20 C19 123.7(5) . . ?
N5 C21 C22 123.9(5) . . ?
C21 C22 C23 118.4(5) . . ?
C24 C23 C22 119.4(5) . . ?
C23 C24 C25 118.0(5) . . ?
N5 C25 C24 124.1(5) . . ?
N6 C26 C27 123.7(5) . . ?
C28 C27 C26 118.5(5) . . ?
C27 C28 C29 119.3(5) . . ?
C28 C29 C30 119.3(5) . . ?
N6 C30 C29 121.2(5) . . ?
N6 C30 C31 116.8(4) . . ?
C29 C30 C31 121.9(5) . . ?
N7 C31 C32 121.5(5) . . ?
N7 C31 C30 116.8(4) . . ?
C32 C31 C30 121.7(5) . . ?
C33 C32 C31 119.1(5) . . ?
C34 C33 C32 120.2(5) . . ?
C33 C34 C35 118.5(5) . . ?
N7 C35 C34 123.0(5) . . ?
N8 C36 C37 123.8(5) . . ?
C36 C37 C38 117.9(5) . . ?
C39 C38 C37 119.7(5) . . ?
C38 C39 C40 119.0(5) . . ?
N8 C40 C39 121.7(5) . . ?
N8 C40 C41 116.7(4) . . ?
C39 C40 C41 121.6(4) . . ?
N9 C41 C42 120.6(5) . . ?
N9 C41 C40 116.9(4) . . ?
C42 C41 C40 122.5(4) . . ?
C43 C42 C41 120.4(5) . . ?
C42 C43 C44 119.2(5) . . ?
C43 C44 C45 117.8(5) . . ?
N9 C45 C44 123.4(5) . . ?
N10 C46 C47 123.7(5) . . ?
C46 C47 C48 119.3(5) . . ?
C49 C48 C47 118.1(5) . . ?
C48 C49 C50 119.3(5) . . ?
N10 C50 C49 123.1(5) . . ?
C52 C51 N11 124.2(7) . . ?
C53 C52 C51 119.2(6) . . ?
C52 C53 C54 121.1(7) . . ?
C53 C54 C55 118.6(7) . . ?
N11 C55 C54 122.5(6) . . ?
N12 C56 C57 124.2(6) . . ?
C56 C57 C58 118.6(6) . . ?
C57 C58 C59 118.2(6) . . ?
C60 C59 C58 118.7(6) . . ?
N12 C60 C59 124.1(6) . . ?
N13 C61 C62 124.1(5) . . ?
C61 C62 C63 118.4(5) . . ?
C64 C63 C62 118.5(5) . . ?
C63 C64 C65 119.4(5) . . ?
N13 C65 C64 122.1(5) . . ?
N13 C65 C65 116.9(5) . 3_575 ?
C64 C65 C65 121.0(6) . 3_575 ?
C68 C66 C67 120.6(6) 3_465 . ?
C68 C67 C66 120.1(6) . . ?
C67 C68 C66 119.3(6) . 3_465 ?
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 N4 2.639(4) . ?
Ce1 N3 2.664(4) . ?
Ce1 N1 2.665(4) . ?
Ce1 N5 2.672(4) . ?
Ce1 N2 2.708(4) . ?
Ce1 I1 3.1991(8) . ?
Ce1 I2 3.2273(6) . ?
Ce1 I3 3.2588(6) . ?
Ce2 N9 2.626(4) . ?
Ce2 N7 2.637(4) . ?
Ce2 N10 2.685(4) . ?
Ce2 N8 2.689(4) . ?
Ce2 N6 2.712(4) . ?
Ce2 I5 3.2040(6) . ?
Ce2 I4 3.2236(8) . ?
Ce2 I6 3.2536(6) . ?
N1 C1 1.345(6) . ?
N1 C5 1.351(6) . ?
N2 C10 1.339(6) . ?
N2 C6 1.357(6) . ?
N3 C11 1.352(6) . ?
N3 C15 1.358(6) . ?
N4 C20 1.338(6) . ?
N4 C16 1.359(6) . ?
N5 C25 1.342(6) . ?
N5 C21 1.348(6) . ?
N6 C26 1.342(6) . ?
N6 C30 1.348(6) . ?
N7 C35 1.341(6) . ?
N7 C31 1.366(6) . ?
N8 C40 1.349(6) . ?
N8 C36 1.354(6) . ?
N9 C41 1.348(6) . ?
N9 C45 1.350(6) . ?
N10 C50 1.342(6) . ?
N10 C46 1.343(6) . ?
N11 C55 1.357(9) . ?
N11 C51 1.387(9) . ?
N12 C60 1.323(8) . ?
N12 C56 1.326(7) . ?
N13 C61 1.331(7) . ?
N13 C65 1.350(7) . ?
C1 C2 1.386(7) . ?
C2 C3 1.379(7) . ?
C3 C4 1.379(7) . ?
C4 C5 1.398(7) . ?
C5 C6 1.489(7) . ?
C6 C7 1.387(7) . ?
C7 C8 1.382(8) . ?
C8 C9 1.373(8) . ?
C9 C10 1.376(7) . ?
C11 C12 1.374(7) . ?
C12 C13 1.386(7) . ?
C13 C14 1.376(7) . ?
C14 C15 1.396(7) . ?
C15 C16 1.491(7) . ?
C16 C17 1.396(7) . ?
C17 C18 1.375(7) . ?
C18 C19 1.376(7) . ?
C19 C20 1.377(7) . ?
C21 C22 1.375(7) . ?
C22 C23 1.383(7) . ?
C23 C24 1.373(7) . ?
C24 C25 1.386(7) . ?
C26 C27 1.379(7) . ?
C27 C28 1.367(8) . ?
C28 C29 1.383(8) . ?
C29 C30 1.399(7) . ?
C30 C31 1.484(7) . ?
C31 C32 1.392(7) . ?
C32 C33 1.372(8) . ?
C33 C34 1.364(8) . ?
C34 C35 1.392(7) . ?
C36 C37 1.381(7) . ?
C37 C38 1.389(8) . ?
C38 C39 1.383(8) . ?
C39 C40 1.405(7) . ?
C40 C41 1.475(7) . ?
C41 C42 1.395(7) . ?
C42 C43 1.376(8) . ?
C43 C44 1.385(8) . ?
C44 C45 1.385(7) . ?
C46 C47 1.374(7) . ?
C47 C48 1.380(7) . ?
C48 C49 1.378(7) . ?
C49 C50 1.389(7) . ?
C51 C52 1.341(11) . ?
C52 C53 1.311(10) . ?
C53 C54 1.369(9) . ?
C54 C55 1.375(9) . ?
C56 C57 1.358(8) . ?
C57 C58 1.373(9) . ?
C58 C59 1.374(9) . ?
C59 C60 1.359(9) . ?
C61 C62 1.376(8) . ?
C62 C63 1.386(8) . ?
C63 C64 1.383(7) . ?
C64 C65 1.386(7) . ?
C65 C65 1.484(10) 3_575 ?
C66 C68 1.343(8) 3_465 ?
C66 C67 1.386(9) . ?
C67 C68 1.330(8) . ?
C68 C66 1.343(8) 3_465 ?
