#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:32:49 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180144 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/41/7104110.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_7104110
loop_
_publ_author_name
'Jones, Cameron'
'Stasch, Andreas'
'Woodul, William D'
_publ_section_title
;
 Gallyl lanthanide complexes containing unsupported Ln-Ga (Ln = Sm, Eu,
 Yb or Tm) bonds.
;
_journal_issue                   1
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              113
_journal_page_last               115
_journal_paper_doi               10.1039/b817933f
_journal_volume                  34
_journal_year                    2008
_chemical_formula_sum            'C82 H146 Ce2 I2 N8'
_chemical_formula_weight         1778.11
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.41(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   37.609(8)
_cell_length_b                   8.9281(18)
_cell_length_c                   27.205(5)
_cell_measurement_temperature    123(2)
_cell_volume                     8561(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_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  0.0327
_diffrn_reflns_av_sigmaI/netI    0.0472
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            17019
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    1.815
_exptl_absorpt_correction_T_max  0.930
_exptl_absorpt_correction_T_min  0.710
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sortav(Blessing, 1995)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3664
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.599
_refine_diff_density_min         -0.780
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         9280
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.329
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.066
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0473P)²+15.9824P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0847
_refine_ls_wR_factor_ref         0.0952
_reflns_number_gt                7146
_reflns_number_total             9280
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b817933f.txt
_cod_data_source_block           '[{Ce[(ArNCH)2](tmeda)(m-I)}2]'
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7104110
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'
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 0.075346(6) 0.07875(3) 0.047602(8) 0.02132(5) Uani 1 1 d . . .
I1 I 0.005994(7) -0.14552(3) 0.058225(9) 0.02749(7) Uani 1 1 d . . .
N1 N 0.11310(9) 0.0599(4) 0.13356(11) 0.0234(8) Uani 1 1 d . . .
C1 C 0.11762(10) -0.0944(5) 0.12685(14) 0.0250(9) Uani 1 1 d . . .
H1 H 0.1180 -0.1593 0.1547 0.030 Uiso 1 1 calc R . .
N2 N 0.12195(8) -0.0809(4) 0.03902(12) 0.0226(7) Uani 1 1 d . . .
C2 C 0.12154(10) -0.1576(5) 0.08351(14) 0.0251(9) Uani 1 1 d . . .
H2 H 0.1242 -0.2634 0.0835 0.030 Uiso 1 1 calc R . .
N3 N 0.06661(9) 0.3683(4) 0.07194(12) 0.0285(8) Uani 1 1 d . . .
C3 C 0.12713(11) 0.1068(5) 0.18737(14) 0.0268(10) Uani 1 1 d . . .
N4 N 0.11401(10) 0.2848(4) 0.00643(14) 0.0401(9) Uani 1 1 d . . .
C4 C 0.10318(12) 0.1236(5) 0.21650(15) 0.0338(11) Uani 1 1 d . . .
C5 C 0.11848(13) 0.1712(6) 0.26824(16) 0.0407(13) Uani 1 1 d . . .
H5 H 0.1023 0.1807 0.2883 0.049 Uiso 1 1 calc R . .
C6 C 0.15631(13) 0.2050(6) 0.29122(16) 0.0416(12) Uani 1 1 d . . .
H6 H 0.1661 0.2392 0.3265 0.050 Uiso 1 1 calc R . .
C7 C 0.17989(13) 0.1888(5) 0.26277(16) 0.0365(11) Uani 1 1 d . . .
H7 H 0.2061 0.2111 0.2788 0.044 Uiso 1 1 calc R . .
C8 C 0.16604(11) 0.1404(5) 0.21079(15) 0.0277(9) Uani 1 1 d . . .
C9 C 0.06146(12) 0.0838(6) 0.19376(17) 0.0440(13) Uani 1 1 d . . .
H9 H 0.0541 0.0819 0.1547 0.053 Uiso 1 1 calc R . .
C10 C 0.03600(13) 0.1993(8) 0.20729(18) 0.0579(17) Uani 1 1 d . . .
H10A H 0.0394 0.1917 0.2446 0.087 Uiso 1 1 calc R . .
H10B H 0.0094 0.1797 0.1862 0.087 Uiso 1 1 calc R . .
H10C H 0.0429 0.3003 0.1997 0.087 Uiso 1 1 calc R . .
C11 C 0.05423(14) -0.0717(7) 0.21119(19) 0.0571(16) Uani 1 1 d . . .
H11A H 0.0702 -0.1448 0.2018 0.086 Uiso 1 1 calc R . .
H11B H 0.0275 -0.0982 0.1937 0.086 Uiso 1 1 calc R . .
H11C H 0.0603 -0.0724 0.2493 0.086 Uiso 1 1 calc R . .
C12 C 0.19373(11) 0.1212(5) 0.18153(16) 0.0325(11) Uani 1 1 d . . .
H12 H 0.1791 0.0834 0.1455 0.039 Uiso 1 1 calc R . .
C13 C 0.21155(14) 0.2703(6) 0.1760(2) 0.0543(15) Uani 1 1 d . . .
H13A H 0.1915 0.3444 0.1606 0.081 Uiso 1 1 calc R . .
H13B H 0.2265 0.2577 0.1531 0.081 Uiso 1 1 calc R . .
H13C H 0.2281 0.3049 0.2106 0.081 Uiso 1 1 calc R . .
C14 C 0.22367(14) 0.0061(7) 0.20845(19) 0.0531(15) Uani 1 1 d . . .
H14A H 0.2390 0.0424 0.2434 0.080 Uiso 1 1 calc R . .
H14B H 0.2400 -0.0104 0.1877 0.080 Uiso 1 1 calc R . .
H14C H 0.2114 -0.0882 0.2117 0.080 Uiso 1 1 calc R . .
C15 C 0.13885(10) -0.1586(4) 0.00727(15) 0.0255(9) Uani 1 1 d . . .
C16 C 0.11902(11) -0.1709(5) -0.04719(15) 0.0266(9) Uani 1 1 d . . .
C17 C 0.13403(11) -0.2573(5) -0.07789(16) 0.0323(10) Uani 1 1 d . . .
H17 H 0.1204 -0.2659 -0.1144 0.039 Uiso 1 1 calc R . .
C18 C 0.16822(12) -0.3306(5) -0.05648(16) 0.0351(11) Uani 1 1 d . . .
H18 H 0.1774 -0.3933 -0.0776 0.042 Uiso 1 1 calc R . .
C19 C 0.18888(11) -0.3116(5) -0.00388(16) 0.0329(10) Uani 1 1 d . . .
H19 H 0.2130 -0.3586 0.0105 0.039 Uiso 1 1 calc R . .
C20 C 0.17550(11) -0.2255(5) 0.02867(15) 0.0283(10) Uani 1 1 d . . .
C21 C 0.07993(11) -0.1038(5) -0.07199(15) 0.0284(10) Uani 1 1 d . . .
H21 H 0.0786 -0.0141 -0.0507 0.034 Uiso 1 1 calc R . .
C22 C 0.04998(12) -0.2125(6) -0.06893(17) 0.0372(11) Uani 1 1 d . . .
H22A H 0.0512 -0.3042 -0.0881 0.056 Uiso 1 1 calc R . .
H22B H 0.0248 -0.1668 -0.0846 0.056 Uiso 1 1 calc R . .
H22C H 0.0545 -0.2370 -0.0321 0.056 Uiso 1 1 calc R . .
C23 C 0.07070(13) -0.0504(6) -0.12890(15) 0.0375(12) Uani 1 1 d . . .
H23A H 0.0922 0.0064 -0.1316 0.056 Uiso 1 1 calc R . .
H23B H 0.0482 0.0138 -0.1390 0.056 Uiso 1 1 calc R . .
H23C H 0.0658 -0.1373 -0.1523 0.056 Uiso 1 1 calc R . .
C24 C 0.20162(11) -0.1998(5) 0.08479(15) 0.0307(10) Uani 1 1 d . . .
H24 H 0.1892 -0.1256 0.1011 0.037 Uiso 1 1 calc R . .
C25 C 0.20813(13) -0.3435(5) 0.11706(18) 0.0417(12) Uani 1 1 d . . .
H25A H 0.1838 -0.3804 0.1180 0.063 Uiso 1 1 calc R . .
H25B H 0.2253 -0.3230 0.1529 0.063 Uiso 1 1 calc R . .
H25C H 0.2195 -0.4194 0.1011 0.063 Uiso 1 1 calc R . .
C26 C 0.23947(12) -0.1332(6) 0.08611(19) 0.0453(13) Uani 1 1 d . . .
H26A H 0.2517 -0.2020 0.0689 0.068 Uiso 1 1 calc R . .
H26B H 0.2560 -0.1182 0.1226 0.068 Uiso 1 1 calc R . .
H26C H 0.2349 -0.0368 0.0677 0.068 Uiso 1 1 calc R . .
C27 C 0.07176(11) 0.4620(5) 0.02977(16) 0.0316(10) Uani 1 1 d . . .
H27A H 0.0691 0.5689 0.0374 0.038 Uiso 1 1 calc R . .
H27B H 0.0517 0.4374 -0.0040 0.038 Uiso 1 1 calc R . .
C28 C 0.11024(12) 0.4372(5) 0.02497(17) 0.0334(11) Uani 1 1 d . . .
H28A H 0.1140 0.5113 0.0001 0.040 Uiso 1 1 calc R . .
H28B H 0.1303 0.4536 0.0596 0.040 Uiso 1 1 calc R . .
C29 C 0.09267(13) 0.4199(5) 0.12373(17) 0.0384(12) Uani 1 1 d . . .
H29A H 0.0897 0.5281 0.1270 0.058 Uiso 1 1 calc R . .
H29B H 0.1189 0.3979 0.1269 0.058 Uiso 1 1 calc R . .
H29C H 0.0867 0.3680 0.1516 0.058 Uiso 1 1 calc R . .
C30 C 0.02775(11) 0.3906(6) 0.07143(17) 0.0371(12) Uani 1 1 d . . .
H30A H 0.0238 0.4968 0.0771 0.056 Uiso 1 1 calc R . .
H30B H 0.0239 0.3309 0.0994 0.056 Uiso 1 1 calc R . .
H30C H 0.0096 0.3590 0.0374 0.056 Uiso 1 1 calc R . .
C31 C 0.09909(18) 0.2880(7) -0.05132(19) 0.0861(19) Uani 1 1 d . . .
H31A H 0.0721 0.3137 -0.0636 0.129 Uiso 1 1 calc R . .
H31B H 0.1024 0.1892 -0.0649 0.129 Uiso 1 1 calc R . .
H31C H 0.1129 0.3631 -0.0638 0.129 Uiso 1 1 calc R . .
C32 C 0.15479(14) 0.2463(6) 0.0251(3) 0.0749(18) Uani 1 1 d . . .
H32A H 0.1687 0.3234 0.0136 0.112 Uiso 1 1 calc R . .
H32B H 0.1582 0.1492 0.0106 0.112 Uiso 1 1 calc R . .
H32C H 0.1645 0.2409 0.0635 0.112 Uiso 1 1 calc R . .
C33 C -0.0006(4) -0.4168(15) 0.2734(4) 0.189(6) Uiso 1 1 d D . .
H33A H -0.0154 -0.5048 0.2773 0.226 Uiso 1 1 calc R . .
H33B H -0.0142 -0.3259 0.2779 0.226 Uiso 1 1 calc R . .
C34 C 0.0377(3) -0.421(2) 0.3164(6) 0.240(8) Uiso 1 1 d D . .
H34A H 0.0388 -0.3281 0.3368 0.289 Uiso 1 1 calc R . .
H34B H 0.0361 -0.5043 0.3395 0.289 Uiso 1 1 calc R . .
C35 C 0.0757(3) -0.4344(14) 0.3128(4) 0.171(5) Uiso 1 1 d D . .
H35A H 0.0735 -0.4730 0.2781 0.256 Uiso 1 1 calc R . .
H35B H 0.0911 -0.5034 0.3399 0.256 Uiso 1 1 calc R . .
H35C H 0.0879 -0.3357 0.3180 0.256 Uiso 1 1 calc R . .
C36 C 0.2100(5) 0.0598(17) -0.0584(7) 0.082(5) Uiso 0.444(7) 1 d PD A 1
H36A H 0.1939 0.0047 -0.0893 0.123 Uiso 0.444(7) 1 calc PR A 1
H36B H 0.1987 0.0562 -0.0310 0.123 Uiso 0.444(7) 1 calc PR A 1
H36C H 0.2353 0.0140 -0.0453 0.123 Uiso 0.444(7) 1 calc PR A 1
C38 C 0.1923(6) 0.197(2) -0.1286(6) 0.110(7) Uiso 0.444(7) 1 d PD A 1
H38A H 0.1689 0.1439 -0.1294 0.132 Uiso 0.444(7) 1 calc PR A 1
H38B H 0.2074 0.1235 -0.1401 0.132 Uiso 0.444(7) 1 calc PR A 1
C41 C 0.1657(4) 0.3905(14) -0.2646(5) 0.050(3) Uiso 0.444(7) 1 d PD A 1
H41A H 0.1438 0.4537 -0.2675 0.076 Uiso 0.444(7) 1 calc PR A 1
H41B H 0.1627 0.3479 -0.2990 0.076 Uiso 0.444(7) 1 calc PR A 1
H41C H 0.1889 0.4510 -0.2523 0.076 Uiso 0.444(7) 1 calc PR A 1
C40 C 0.1685(4) 0.2671(16) -0.2266(5) 0.072(4) Uiso 0.444(7) 1 d PD A 1
H40A H 0.1435 0.2165 -0.2369 0.086 Uiso 0.444(7) 1 calc PR A 1
H40B H 0.1871 0.1928 -0.2298 0.086 Uiso 0.444(7) 1 calc PR A 1
C40A C 0.1696(4) 0.3774(16) -0.2020(5) 0.100(5) Uiso 0.556(7) 1 d PD A 2
H40C H 0.1971 0.4002 -0.1894 0.120 Uiso 0.556(7) 1 calc PR A 2
H40D H 0.1574 0.4454 -0.1839 0.120 Uiso 0.556(7) 1 calc PR A 2
C38A C 0.1700(4) 0.182(2) -0.1317(5) 0.128(7) Uiso 0.556(7) 1 d PD A 2
H38C H 0.1654 0.2743 -0.1145 0.154 Uiso 0.556(7) 1 calc PR A 2
H38D H 0.1510 0.1068 -0.1304 0.154 Uiso 0.556(7) 1 calc PR A 2
C39 C 0.1795(5) 0.311(2) -0.1713(5) 0.097(6) Uiso 0.444(7) 1 d PD A 1
H39A H 0.1577 0.3646 -0.1672 0.116 Uiso 0.444(7) 1 calc PR A 1
H39B H 0.2003 0.3854 -0.1645 0.116 Uiso 0.444(7) 1 calc PR A 1
C37A C 0.2062(4) 0.128(2) -0.1032(5) 0.121(6) Uiso 0.556(7) 1 d PD A 2
H37A H 0.2243 0.2004 -0.1091 0.145 Uiso 0.556(7) 1 calc PR A 2
H37B H 0.2091 0.0337 -0.1204 0.145 Uiso 0.556(7) 1 calc PR A 2
C37 C 0.2135(8) 0.224(2) -0.0735(8) 0.188(12) Uiso 0.444(7) 1 d PD A 1
H37C H 0.2008 0.2956 -0.0572 0.225 Uiso 0.444(7) 1 calc PR A 1
H37D H 0.2400 0.2557 -0.0669 0.225 Uiso 0.444(7) 1 calc PR A 1
C36A C 0.2211(4) 0.0953(14) -0.0430(4) 0.064(3) Uiso 0.556(7) 1 d PD A 2
H36D H 0.2084 0.1619 -0.0257 0.096 Uiso 0.556(7) 1 calc PR A 2
H36E H 0.2485 0.1126 -0.0286 0.096 Uiso 0.556(7) 1 calc PR A 2
H36F H 0.2157 -0.0091 -0.0371 0.096 Uiso 0.556(7) 1 calc PR A 2
C39A C 0.1637(5) 0.2176(17) -0.1891(6) 0.117(6) Uiso 0.556(7) 1 d PD A 2
H39C H 0.1810 0.1536 -0.2003 0.141 Uiso 0.556(7) 1 calc PR A 2
H39D H 0.1375 0.1884 -0.2104 0.141 Uiso 0.556(7) 1 calc PR A 2
C41A C 0.1527(4) 0.4032(16) -0.2608(5) 0.076(4) Uiso 0.556(7) 1 d PD A 2
H41D H 0.1646 0.3349 -0.2787 0.115 Uiso 0.556(7) 1 calc PR A 2
H41E H 0.1573 0.5070 -0.2687 0.115 Uiso 0.556(7) 1 calc PR A 2
H41F H 0.1253 0.3843 -0.2730 0.115 Uiso 0.556(7) 1 calc PR A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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
N1 Ce1 N2 80.60(11) . . ?
N1 Ce1 C1 31.71(12) . . ?
N2 Ce1 C1 58.14(11) . . ?
N1 Ce1 C2 58.50(12) . . ?
N2 Ce1 C2 31.23(11) . . ?
C1 Ce1 C2 29.36(12) . . ?
N1 Ce1 N3 84.56(11) . . ?
N2 Ce1 N3 139.88(11) . . ?
C1 Ce1 N3 116.18(11) . . ?
C2 Ce1 N3 140.83(10) . . ?
N1 Ce1 N4 103.50(11) . . ?
N2 Ce1 N4 81.30(11) . . ?
C1 Ce1 N4 117.02(11) . . ?
C2 Ce1 N4 107.45(11) . . ?
N3 Ce1 N4 66.26(11) . . ?
N1 Ce1 I1 95.27(8) . . ?
N2 Ce1 I1 106.00(8) . . ?
C1 Ce1 I1 81.29(9) . . ?
C2 Ce1 I1 85.65(8) . . ?
N3 Ce1 I1 112.36(7) . . ?
N4 Ce1 I1 160.82(8) . . ?
N1 Ce1 I1 157.56(8) . 5 ?
N2 Ce1 I1 120.09(7) . 5 ?
C1 Ce1 I1 151.37(8) . 5 ?
C2 Ce1 I1 135.40(8) . 5 ?
N3 Ce1 I1 83.76(7) . 5 ?
N4 Ce1 I1 89.18(8) . 5 ?
I1 Ce1 I1 71.759(18) . 5 ?
Ce1 I1 Ce1 108.241(18) . 5 ?
C1 N1 C3 113.6(3) . . ?
C1 N1 Ce1 90.0(2) . . ?
C3 N1 Ce1 154.3(3) . . ?
C2 C1 N1 124.9(4) . . ?
C2 C1 Ce1 75.8(2) . . ?
N1 C1 Ce1 58.33(18) . . ?
C2 N2 C15 115.5(3) . . ?
C2 N2 Ce1 88.7(2) . . ?
C15 N2 Ce1 150.6(2) . . ?
C1 C2 N2 125.8(4) . . ?
C1 C2 Ce1 74.8(2) . . ?
N2 C2 Ce1 60.08(19) . . ?
C30 N3 C29 107.0(3) . . ?
C30 N3 C27 108.3(3) . . ?
C29 N3 C27 109.8(3) . . ?
C30 N3 Ce1 109.3(3) . . ?
C29 N3 Ce1 115.6(3) . . ?
C27 N3 Ce1 106.7(2) . . ?
C4 C3 C8 119.5(4) . . ?
C4 C3 N1 121.9(3) . . ?
C8 C3 N1 118.5(4) . . ?
C31 N4 C28 107.5(4) . . ?
C31 N4 C32 109.6(4) . . ?
C28 N4 C32 108.0(4) . . ?
C31 N4 Ce1 112.4(3) . . ?
C28 N4 Ce1 110.1(3) . . ?
C32 N4 Ce1 109.3(3) . . ?
C5 C4 C3 119.1(4) . . ?
C5 C4 C9 119.3(4) . . ?
C3 C4 C9 121.5(4) . . ?
C6 C5 C4 121.7(4) . . ?
C7 C6 C5 119.4(4) . . ?
C6 C7 C8 121.2(4) . . ?
C7 C8 C3 119.1(4) . . ?
C7 C8 C12 118.9(4) . . ?
C3 C8 C12 122.0(4) . . ?
C4 C9 C11 111.0(4) . . ?
C4 C9 C10 112.8(4) . . ?
C11 C9 C10 110.1(4) . . ?
C14 C12 C13 111.3(4) . . ?
C14 C12 C8 110.6(4) . . ?
C13 C12 C8 111.0(4) . . ?
C16 C15 N2 119.5(3) . . ?
C16 C15 C20 118.5(4) . . ?
N2 C15 C20 122.0(3) . . ?
C17 C16 C15 119.7(4) . . ?
C17 C16 C21 119.1(3) . . ?
C15 C16 C21 120.9(4) . . ?
C18 C17 C16 121.5(4) . . ?
C19 C18 C17 119.0(4) . . ?
C18 C19 C20 122.0(4) . . ?
C19 C20 C15 118.9(4) . . ?
C19 C20 C24 118.2(4) . . ?
C15 C20 C24 122.8(4) . . ?
C22 C21 C16 110.4(4) . . ?
C22 C21 C23 110.1(3) . . ?
C16 C21 C23 114.5(4) . . ?
C20 C24 C25 111.7(4) . . ?
C20 C24 C26 110.6(4) . . ?
C25 C24 C26 110.6(4) . . ?
N3 C27 C28 111.7(3) . . ?
N4 C28 C27 111.9(4) . . ?
C33 C33 C34 114.4(16) 2 . ?
C35 C34 C33 129.7(13) . . ?
C37 C38 C39 126.9(17) . . ?
C39 C40 C41 116.1(13) . . ?
C39A C40A C41A 110.4(12) . . ?
C37A C38A C39A 114.4(14) . . ?
C40 C39 C38 120.9(15) . . ?
C38A C37A C36A 124.8(14) . . ?
C38 C37 C36 92.7(15) . . ?
C40A C39A C38A 116.8(14) . . ?
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 N1 2.280(3) . ?
Ce1 N2 2.333(3) . ?
Ce1 C1 2.679(4) . ?
Ce1 C2 2.691(4) . ?
Ce1 N3 2.717(4) . ?
Ce1 N4 2.808(4) . ?
Ce1 I1 3.3795(6) . ?
Ce1 I1 3.4438(14) 5 ?
I1 Ce1 3.4438(14) 5 ?
N1 C1 1.408(5) . ?
N1 C3 1.434(5) . ?
C1 C2 1.361(5) . ?
N2 C2 1.396(5) . ?
N2 C15 1.419(5) . ?
N3 C30 1.470(5) . ?
N3 C29 1.482(5) . ?
N3 C27 1.486(5) . ?
C3 C4 1.400(6) . ?
C3 C8 1.410(6) . ?
N4 C31 1.473(6) . ?
N4 C28 1.476(6) . ?
N4 C32 1.478(6) . ?
C4 C5 1.389(6) . ?
C4 C9 1.514(6) . ?
C5 C6 1.373(6) . ?
C6 C7 1.373(6) . ?
C7 C8 1.394(6) . ?
C8 C12 1.525(6) . ?
C9 C11 1.523(8) . ?
C9 C10 1.537(7) . ?
C12 C14 1.511(7) . ?
C12 C13 1.522(7) . ?
C15 C16 1.412(5) . ?
C15 C20 1.427(5) . ?
C16 C17 1.393(6) . ?
C16 C21 1.511(6) . ?
C17 C18 1.378(6) . ?
C18 C19 1.380(6) . ?
C19 C20 1.392(6) . ?
C20 C24 1.517(5) . ?
C21 C22 1.511(6) . ?
C21 C23 1.540(5) . ?
C24 C25 1.525(6) . ?
C24 C26 1.532(6) . ?
C27 C28 1.514(6) . ?
C33 C33 1.29(2) 2 ?
C33 C34 1.507(14) . ?
C34 C35 1.472(14) . ?
C36 C37 1.54(2) . ?
C38 C37 1.451(19) . ?
C38 C39 1.494(18) . ?
C41 C40 1.489(15) . ?
C40 C39 1.468(16) . ?
C40A C39A 1.504(17) . ?
C40A C41A 1.519(14) . ?
C38A C37A 1.397(17) . ?
C38A C39A 1.529(16) . ?
C37A C36A 1.562(15) . ?
