#------------------------------------------------------------------------------
#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/17/7011770.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_7011770
loop_
_publ_author_name
'Jean-Claude Berthet'
'Yannick Miquel'
'Peter B. Iveson'
'Martine Nierlich'
'Pierre Thuéry'
'Charles Madic'
'Michel Ephritikhine'
_publ_section_title
;
 The affinity and selectivity of terdentate nitrogen ligands towards
 trivalent lanthanide and uranium ions viewed from the crystal
 structures of the 1 ∶ 3 complexes
;
_journal_issue                   16
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              3265
_journal_page_last               3272
_journal_paper_doi               10.1039/b203725d
_journal_year                    2002
_chemical_formula_sum            'C57 H55 Ce F6 I N23 O6 S2'
_chemical_formula_weight         1603.38
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 103.19(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.254(3)
_cell_length_b                   17.234(3)
_cell_length_c                   14.747(3)
_cell_measurement_reflns_used    20350
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     3279.6(12)
_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      123(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0748
_diffrn_reflns_av_sigmaI/netI    0.1237
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20350
_diffrn_reflns_theta_full        24.78
_diffrn_reflns_theta_max         24.78
_diffrn_reflns_theta_min         2.63
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.313
_exptl_absorpt_correction_T_max  0.799
_exptl_absorpt_correction_T_min  0.608
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'MULABS in PLATON;Spek,1998'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1606
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.932
_refine_diff_density_min         -0.852
_refine_diff_density_rms         0.118
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     839
_refine_ls_number_reflns         10994
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0948
_refine_ls_R_factor_gt           0.0631
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0503P)²+5.8729P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1294
_refine_ls_wR_factor_ref         0.1451
_reflns_number_gt                8283
_reflns_number_total             10994
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b203725d.txt
_cod_data_source_block           10.2py
_cod_original_cell_volume        3279.6(11)
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               7011770
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
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
Ce Ce 0.30826(4) 0.16829(3) 0.68022(4) 0.02364(14) Uani 1 1 d . . .
I I 0.31666(7) 0.46025(5) 0.82271(6) 0.0543(3) Uani 1 1 d . . .
S1 S 0.2671(5) 0.2352(2) 0.2646(3) 0.0479(15) Uani 1 1 d . . .
S2 S 0.7737(3) 0.19152(19) 0.6201(3) 0.0620(10) Uani 1 1 d . . .
F1 F 0.0734(7) 0.1560(7) 0.2518(7) 0.104(3) Uani 1 1 d . . .
F2 F 0.1685(9) 0.1079(6) 0.1655(8) 0.110(4) Uani 1 1 d . . .
F3 F 0.2068(10) 0.0889(6) 0.3180(10) 0.130(5) Uani 1 1 d . . .
F4 F 0.8200(12) 0.1079(7) 0.7689(8) 0.141(5) Uani 1 1 d . . .
F5 F 0.9373(8) 0.1892(6) 0.7588(9) 0.134(5) Uani 1 1 d . . .
F6 F 0.9151(8) 0.0858(6) 0.6703(7) 0.101(3) Uani 1 1 d . . .
O1 O 0.3235(11) 0.2257(9) 0.2566(7) 0.094(6) Uani 1 1 d . . .
O2 O 0.1953(8) 0.2768(7) 0.1841(8) 0.081(3) Uani 1 1 d . . .
O3 O 0.2447(10) 0.2508(10) 0.329(2) 0.211(13) Uani 1 1 d . . .
O4 O 0.7343(8) 0.2504(5) 0.6697(7) 0.063(3) Uani 1 1 d . . .
O5 O 0.7100(9) 0.1339(6) 0.5760(9) 0.101(4) Uani 1 1 d . . .
O6 O 0.8422(13) 0.2244(7) 0.5614(10) 0.131(6) Uani 1 1 d . . .
N1A N 0.3572(5) 0.1643(6) 0.8660(5) 0.0269(16) Uani 1 1 d . . .
N1B N 0.2807(7) 0.0407(5) 0.5803(7) 0.029(2) Uani 1 1 d . . .
N1C N 0.2871(7) 0.3046(5) 0.5940(6) 0.023(2) Uani 1 1 d . . .
N2A N 0.5079(7) 0.0351(5) 0.7083(6) 0.034(2) Uani 1 1 d . . .
N2B N 0.4579(7) 0.2179(5) 0.5234(6) 0.030(2) Uani 1 1 d . . .
N2C N 0.5388(7) 0.2476(5) 0.7948(6) 0.035(2) Uani 1 1 d . . .
N3A N 0.4571(7) 0.0760(5) 0.7626(6) 0.024(2) Uani 1 1 d . . .
N3B N 0.4043(6) 0.1554(5) 0.5434(5) 0.0262(19) Uani 1 1 d . . .
N3C N 0.4548(7) 0.2705(5) 0.7290(6) 0.027(2) Uani 1 1 d . . .
N4A N 0.5823(7) 0.0398(5) 0.8998(7) 0.037(2) Uani 1 1 d . . .
N4B N 0.4585(6) 0.0794(5) 0.4279(6) 0.026(2) Uani 1 1 d . . .
N4C N 0.5331(7) 0.3908(5) 0.7058(7) 0.032(2) Uani 1 1 d . . .
N5A N 0.1232(7) 0.2964(5) 0.7204(6) 0.032(2) Uani 1 1 d . . .
N5B N 0.1575(7) 0.0654(5) 0.8052(7) 0.033(2) Uani 1 1 d . . .
N5C N 0.0790(7) 0.1307(5) 0.5206(6) 0.032(2) Uani 1 1 d . . .
N6A N 0.1992(7) 0.2488(5) 0.7719(6) 0.0264(19) Uani 1 1 d . . .
N6B N 0.1918(7) 0.0585(5) 0.7262(6) 0.028(2) Uani 1 1 d . . .
N6C N 0.1447(6) 0.1901(4) 0.5458(5) 0.0235(19) Uani 1 1 d . . .
N7A N 0.1610(7) 0.2941(5) 0.9130(7) 0.035(2) Uani 1 1 d . . .
N7B N 0.0881(7) -0.0538(5) 0.6789(6) 0.033(2) Uani 1 1 d . . .
N7C N 0.0312(7) 0.2752(5) 0.4422(6) 0.032(2) Uani 1 1 d . . .
C1A C 0.5919(9) -0.0030(7) 0.7475(8) 0.035(3) Uani 1 1 d . . .
C1B C 0.5081(7) 0.2116(6) 0.4543(7) 0.025(2) Uani 1 1 d . . .
C1C C 0.6178(8) 0.2956(7) 0.8154(7) 0.034(3) Uani 1 1 d . . .
C2A C 0.6324(9) -0.0017(7) 0.8455(8) 0.034(3) Uani 1 1 d . . .
C2B C 0.5091(8) 0.1406(6) 0.4078(7) 0.029(2) Uani 1 1 d . . .
C2C C 0.6139(9) 0.3699(7) 0.7706(8) 0.037(3) Uani 1 1 d . . .
C3A C 0.4968(8) 0.0766(6) 0.8535(8) 0.029(2) Uani 1 1 d . . .
C3B C 0.4033(8) 0.0921(6) 0.4951(7) 0.029(2) Uani 1 1 d . . .
C3C C 0.4548(8) 0.3371(6) 0.6866(8) 0.027(2) Uani 1 1 d . . .
C4A C 0.4377(8) 0.1190(6) 0.9122(8) 0.033(3) Uani 1 1 d . . .
C4B C 0.3330(7) 0.0298(6) 0.5109(7) 0.025(2) Uani 1 1 d . . .
C4C C 0.3610(8) 0.3584(6) 0.6160(7) 0.030(2) Uani 1 1 d . . .
C5A C 0.4600(8) 0.1118(6) 1.0072(7) 0.031(2) Uani 1 1 d . . .
H5AB H 0.5156 0.0812 1.0368 0.037 Uiso 1 1 calc R . .
C5B C 0.3192(8) -0.0370(6) 0.4544(7) 0.033(2) Uani 1 1 d . . .
H5BB H 0.3585 -0.0443 0.4102 0.039 Uiso 1 1 calc R . .
C5C C 0.3505(9) 0.4306(6) 0.5710(7) 0.031(3) Uani 1 1 d . . .
H5CB H 0.4048 0.4661 0.5842 0.037 Uiso 1 1 calc R . .
C6A C 0.3998(8) 0.1501(6) 1.0607(8) 0.038(3) Uani 1 1 d . . .
H6AA H 0.4148 0.1447 1.1252 0.045 Uiso 1 1 calc R . .
C6B C 0.2455(8) -0.0925(6) 0.4655(8) 0.032(3) Uani 1 1 d . . .
H6BA H 0.2327 -0.1358 0.4268 0.038 Uiso 1 1 calc R . .
C6C C 0.2618(8) 0.4492(6) 0.5083(8) 0.029(3) Uani 1 1 d . . .
H6CA H 0.2541 0.4977 0.4801 0.035 Uiso 1 1 calc R . .
C7A C 0.3177(9) 0.1960(6) 1.0155(7) 0.035(3) Uani 1 1 d . . .
H7AB H 0.2758 0.2222 1.0482 0.042 Uiso 1 1 calc R . .
C7B C 0.1923(8) -0.0817(6) 0.5349(8) 0.029(2) Uani 1 1 d . . .
H7BB H 0.1442 -0.1183 0.5445 0.035 Uiso 1 1 calc R . .
C7C C 0.1827(9) 0.3946(5) 0.4869(7) 0.028(2) Uani 1 1 d . . .
H7CB H 0.1210 0.4060 0.4444 0.034 Uiso 1 1 calc R . .
C8A C 0.3005(8) 0.2012(6) 0.9168(7) 0.028(2) Uani 1 1 d . . .
C8B C 0.2117(8) -0.0150(6) 0.5907(7) 0.029(2) Uani 1 1 d . . .
C8C C 0.1978(7) 0.3210(5) 0.5312(7) 0.022(2) Uani 1 1 d . . .
C9A C 0.2152(7) 0.2510(6) 0.8636(7) 0.025(2) Uani 1 1 d . . .
C9B C 0.1623(8) -0.0040(6) 0.6696(7) 0.029(2) Uani 1 1 d . . .
C9C C 0.1214(8) 0.2588(6) 0.5050(7) 0.029(2) Uani 1 1 d . . .
C10A C 0.0929(9) 0.3405(7) 0.8639(9) 0.039(3) Uani 1 1 d . . .
C10B C 0.0532(8) -0.0468(7) 0.7561(9) 0.038(3) Uani 1 1 d . . .
C10C C -0.0331(8) 0.2174(6) 0.4199(7) 0.029(3) Uani 1 1 d . . .
C11A C 0.0723(8) 0.3434(6) 0.7676(9) 0.035(3) Uani 1 1 d . . .
C11B C 0.0924(9) 0.0100(7) 0.8241(9) 0.037(3) Uani 1 1 d . . .
C11C C -0.0090(9) 0.1435(6) 0.4586(8) 0.033(3) Uani 1 1 d . . .
C12A C 0.6451(9) -0.0510(8) 0.6830(8) 0.048(3) Uani 1 1 d . . .
H12A H 0.6072 -0.0452 0.6196 0.071 Uiso 1 1 calc R . .
H12B H 0.6463 -0.1047 0.7004 0.071 Uiso 1 1 calc R . .
H12C H 0.7147 -0.0328 0.6890 0.071 Uiso 1 1 calc R . .
C12B C 0.5592(9) 0.2836(6) 0.4313(8) 0.039(3) Uani 1 1 d . . .
H12D H 0.5486 0.3247 0.4721 0.058 Uiso 1 1 calc R . .
H12E H 0.5298 0.2980 0.3680 0.058 Uiso 1 1 calc R . .
H12F H 0.6321 0.2744 0.4391 0.058 Uiso 1 1 calc R . .
C12C C 0.7031(9) 0.4279(8) 0.7952(9) 0.052(3) Uani 1 1 d . . .
H12G H 0.6858 0.4738 0.7580 0.078 Uiso 1 1 calc R . .
H12H H 0.7647 0.4051 0.7831 0.078 Uiso 1 1 calc R . .
H12I H 0.7147 0.4413 0.8599 0.078 Uiso 1 1 calc R . .
C13A C 0.7263(8) -0.0444(8) 0.8934(8) 0.043(3) Uani 1 1 d . . .
H13A H 0.7392 -0.0349 0.9591 0.064 Uiso 1 1 calc R . .
H13B H 0.7846 -0.0271 0.8702 0.064 Uiso 1 1 calc R . .
H13C H 0.7161 -0.0990 0.8818 0.064 Uiso 1 1 calc R . .
C13B C 0.5730(8) 0.1307(6) 0.3383(7) 0.033(2) Uani 1 1 d . . .
H13D H 0.5646 0.0790 0.3136 0.049 Uiso 1 1 calc R . .
H13E H 0.6446 0.1394 0.3675 0.049 Uiso 1 1 calc R . .
H13F H 0.5513 0.1674 0.2886 0.049 Uiso 1 1 calc R . .
C13C C 0.7104(11) 0.2712(8) 0.8869(10) 0.063(4) Uani 1 1 d . . .
H13G H 0.6993 0.2202 0.9089 0.095 Uiso 1 1 calc R . .
H13H H 0.7220 0.3071 0.9380 0.095 Uiso 1 1 calc R . .
H13I H 0.7699 0.2706 0.8600 0.095 Uiso 1 1 calc R . .
C14A C 0.0326(10) 0.3933(8) 0.9162(9) 0.055(4) Uani 1 1 d . . .
H14A H 0.0552 0.3841 0.9820 0.082 Uiso 1 1 calc R . .
H14B H -0.0401 0.3822 0.8965 0.082 Uiso 1 1 calc R . .
H14C H 0.0450 0.4465 0.9031 0.082 Uiso 1 1 calc R . .
C14B C -0.0289(11) -0.1011(8) 0.7704(10) 0.057(4) Uani 1 1 d . . .
H14D H -0.0464 -0.1361 0.7185 0.086 Uiso 1 1 calc R . .
H14E H -0.0892 -0.0722 0.7755 0.086 Uiso 1 1 calc R . .
H14F H -0.0040 -0.1303 0.8266 0.086 Uiso 1 1 calc R . .
C14C C -0.1336(9) 0.2344(6) 0.3509(9) 0.045(3) Uani 1 1 d . . .
H14G H -0.1353 0.2880 0.3331 0.067 Uiso 1 1 calc R . .
H14H H -0.1907 0.2236 0.3789 0.067 Uiso 1 1 calc R . .
H14I H -0.1387 0.2023 0.2968 0.067 Uiso 1 1 calc R . .
C15A C -0.0034(11) 0.3959(8) 0.7036(10) 0.062(4) Uani 1 1 d . . .
H15A H -0.0012 0.3854 0.6401 0.093 Uiso 1 1 calc R . .
H15B H 0.0151 0.4491 0.7181 0.093 Uiso 1 1 calc R . .
H15C H -0.0721 0.3866 0.7120 0.093 Uiso 1 1 calc R . .
C15B C 0.0643(11) 0.0140(8) 0.9155(10) 0.060(4) Uani 1 1 d . . .
H15D H 0.0994 0.0570 0.9504 0.089 Uiso 1 1 calc R . .
H15E H 0.0846 -0.0333 0.9491 0.089 Uiso 1 1 calc R . .
H15F H -0.0092 0.0208 0.9061 0.089 Uiso 1 1 calc R . .
C15C C -0.0817(9) 0.0759(7) 0.4309(10) 0.049(3) Uani 1 1 d . . .
H15G H -0.0523 0.0303 0.4641 0.074 Uiso 1 1 calc R . .
H15H H -0.0921 0.0670 0.3651 0.074 Uiso 1 1 calc R . .
H15I H -0.1470 0.0873 0.4457 0.074 Uiso 1 1 calc R . .
C16 C 0.1734(15) 0.1448(8) 0.2485(12) 0.075(5) Uani 1 1 d . . .
C17 C 0.8690(11) 0.1448(9) 0.7000(12) 0.070(5) Uani 1 1 d . . .
N8 N 0.8267(18) 0.1108(15) 1.0628(15) 0.145(4) Uani 1 1 d G . .
C18 C 0.895(2) 0.1213(18) 1.021(2) 0.145(4) Uani 1 1 d G . .
H18A H 0.9076 0.0786 0.9869 0.174 Uiso 1 1 calc R . .
C19 C 0.951(2) 0.1778(19) 1.0159(16) 0.145(4) Uani 1 1 d G . .
H19A H 1.0028 0.1752 0.9824 0.174 Uiso 1 1 calc R . .
C20 C 0.935(2) 0.2435(18) 1.0610(17) 0.145(4) Uani 1 1 d G . .
H20A H 0.9788 0.2849 1.0584 0.174 Uiso 1 1 calc R . .
C21 C 0.857(2) 0.2559(17) 1.1116(17) 0.145(4) Uani 1 1 d G . .
H21A H 0.8465 0.3012 1.1424 0.174 Uiso 1 1 calc R . .
C22 C 0.796(2) 0.1826(18) 1.1061(16) 0.145(4) Uani 1 1 d G . .
H22A H 0.7367 0.1817 1.1302 0.174 Uiso 1 1 calc R . .
N9 N 0.3119(10) -0.0905(7) 0.8402(9) 0.0601(15) Uani 1 1 d G . .
C23 C 0.3442(11) -0.0688(8) 0.9272(10) 0.0601(15) Uani 1 1 d G . .
H23A H 0.3027 -0.0350 0.9518 0.072 Uiso 1 1 calc R . .
C24 C 0.4369(11) -0.0933(8) 0.9848(11) 0.0601(15) Uani 1 1 d G . .
H24A H 0.4570 -0.0764 1.0462 0.072 Uiso 1 1 calc R . .
C25 C 0.4973(11) -0.1429(8) 0.9483(10) 0.0601(15) Uani 1 1 d G . .
H25A H 0.5597 -0.1606 0.9849 0.072 Uiso 1 1 calc R . .
C26 C 0.4658(11) -0.1665(8) 0.8576(10) 0.0601(15) Uani 1 1 d G . .
H26A H 0.5065 -0.2005 0.8324 0.072 Uiso 1 1 calc R . .
C27 C 0.3739(11) -0.1397(8) 0.8043(11) 0.0601(15) Uani 1 1 d G . .
H27A H 0.3532 -0.1553 0.7424 0.072 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
N6A Ce N3C 87.9(3) . . ?
N6A Ce N3A 122.4(3) . . ?
N3C Ce N3A 81.2(3) . . ?
N6A Ce N6C 81.6(3) . . ?
N3C Ce N6C 123.5(3) . . ?
N3A Ce N6C 148.3(2) . . ?
N6A Ce N1B 135.9(3) . . ?
N3C Ce N1B 136.2(3) . . ?
N3A Ce N1B 75.2(3) . . ?
N6C Ce N1B 73.1(3) . . ?
N6A Ce N6B 79.7(3) . . ?
N3C Ce N6B 149.6(3) . . ?
N3A Ce N6B 82.4(3) . . ?
N6C Ce N6B 82.2(3) . . ?
N1B Ce N6B 61.8(3) . . ?
N6A Ce N3B 150.4(3) . . ?
N3C Ce N3B 78.9(3) . . ?
N3A Ce N3B 81.9(2) . . ?
N6C Ce N3B 83.9(2) . . ?
N1B Ce N3B 61.8(3) . . ?
N6B Ce N3B 123.6(3) . . ?
N6A Ce N1C 76.5(3) . . ?
N3C Ce N1C 61.6(3) . . ?
N3A Ce N1C 138.5(3) . . ?
N6C Ce N1C 62.0(3) . . ?
N1B Ce N1C 119.1(2) . . ?
N6B Ce N1C 139.2(3) . . ?
N3B Ce N1C 74.0(3) . . ?
N6A Ce N1A 60.8(3) . . ?
N3C Ce N1A 75.0(3) . . ?
N3A Ce N1A 61.7(3) . . ?
N6C Ce N1A 138.5(2) . . ?
N1B Ce N1A 121.7(3) . . ?
N6B Ce N1A 74.7(3) . . ?
N3B Ce N1A 137.6(2) . . ?
N1C Ce N1A 119.3(3) . . ?
O1 S1 O3 128.9(15) . . ?
O1 S1 O2 114.8(11) . . ?
O3 S1 O2 108.5(10) . . ?
O1 S1 C16 113.9(13) . . ?
O3 S1 C16 90.6(10) . . ?
O2 S1 C16 90.8(7) . . ?
O5 S2 O4 120.3(7) . . ?
O5 S2 O6 112.9(9) . . ?
O4 S2 O6 111.7(7) . . ?
O5 S2 C17 105.2(7) . . ?
O4 S2 C17 106.3(7) . . ?
O6 S2 C17 97.2(8) . . ?
S1 O1 O3 29.8(12) . . ?
S1 O3 O1 21.3(6) . . ?
C8A N1A C4A 117.7(8) . . ?
C8B N1B C4B 117.1(9) . . ?
C4C N1C C8C 119.9(9) . . ?
C1A N2A N3A 119.1(9) . . ?
C1B N2B N3B 118.3(8) . . ?
C1C N2C N3C 117.6(9) . . ?
C3A N3A N2A 117.8(8) . . ?
C3B N3B N2B 119.1(8) . . ?
C3C N3C N2C 120.5(9) . . ?
C3A N4A C2A 114.8(10) . . ?
C2B N4B C3B 114.6(9) . . ?
C2C N4C C3C 114.7(9) . . ?
C11A N5A N6A 117.5(9) . . ?
N6B N5B C11B 118.0(9) . . ?
C11C N5C N6C 118.6(9) . . ?
C9A N6A N5A 118.1(8) . . ?
N5B N6B C9B 119.5(9) . . ?
C9C N6C N5C 119.0(8) . . ?
C10A N7A C9A 115.1(10) . . ?
C10B N7B C9B 116.0(9) . . ?
C10C N7C C9C 115.7(9) . . ?
N2A C1A C2A 121.9(11) . . ?
N2A C1A C12A 117.2(10) . . ?
C2A C1A C12A 120.9(10) . . ?
N2B C1B C2B 120.2(9) . . ?
N2B C1B C12B 115.8(9) . . ?
C2B C1B C12B 124.0(9) . . ?
N2C C1C C2C 120.7(10) . . ?
N2C C1C C13C 118.2(11) . . ?
C2C C1C C13C 121.1(11) . . ?
N4A C2A C1A 119.1(10) . . ?
N4A C2A C13A 116.9(10) . . ?
C1A C2A C13A 124.0(10) . . ?
N4B C2B C1B 121.7(9) . . ?
N4B C2B C13B 117.6(9) . . ?
C1B C2B C13B 120.6(9) . . ?
N4C C2C C1C 121.1(10) . . ?
N4C C2C C12C 116.9(11) . . ?
C1C C2C C12C 122.0(11) . . ?
N3A C3A N4A 127.3(10) . . ?
N3A C3A C4A 116.9(9) . . ?
N4A C3A C4A 115.7(10) . . ?
N3B C3B N4B 125.9(10) . . ?
N3B C3B C4B 116.8(9) . . ?
N4B C3B C4B 117.2(9) . . ?
N3C C3C N4C 125.2(10) . . ?
N3C C3C C4C 117.8(9) . . ?
N4C C3C C4C 116.9(9) . . ?
N1A C4A C5A 121.4(9) . . ?
N1A C4A C3A 116.4(9) . . ?
C5A C4A C3A 122.1(9) . . ?
N1B C4B C5B 122.2(9) . . ?
N1B C4B C3B 117.6(9) . . ?
C5B C4B C3B 120.2(9) . . ?
N1C C4C C5C 121.0(10) . . ?
N1C C4C C3C 116.8(9) . . ?
C5C C4C C3C 122.2(10) . . ?
C4A C5A C6A 120.9(10) . . ?
C6B C5B C4B 119.2(10) . . ?
C6C C5C C4C 120.5(10) . . ?
C7A C6A C5A 118.7(10) . . ?
C7B C6B C5B 118.8(9) . . ?
C5C C6C C7C 119.1(9) . . ?
C6A C7A C8A 116.9(10) . . ?
C6B C7B C8B 119.3(10) . . ?
C6C C7C C8C 118.6(10) . . ?
N1A C8A C7A 124.3(9) . . ?
N1A C8A C9A 115.7(9) . . ?
C7A C8A C9A 119.9(9) . . ?
N1B C8B C7B 123.4(10) . . ?
N1B C8B C9B 115.5(9) . . ?
C7B C8B C9B 121.0(9) . . ?
N1C C8C C7C 120.8(9) . . ?
N1C C8C C9C 118.1(8) . . ?
C7C C8C C9C 121.0(9) . . ?
N6A C9A N7A 125.8(10) . . ?
N6A C9A C8A 116.6(9) . . ?
N7A C9A C8A 117.7(9) . . ?
N7B C9B N6B 124.0(10) . . ?
N7B C9B C8B 118.0(9) . . ?
N6B C9B C8B 118.0(9) . . ?
N6C C9C N7C 124.6(10) . . ?
N6C C9C C8C 117.1(9) . . ?
N7C C9C C8C 118.3(9) . . ?
N7A C10A C11A 123.0(11) . . ?
N7A C10A C14A 117.5(11) . . ?
C11A C10A C14A 119.5(11) . . ?
N7B C10B C11B 121.8(10) . . ?
N7B C10B C14B 118.3(11) . . ?
C11B C10B C14B 119.9(11) . . ?
N7C C10C C11C 121.1(10) . . ?
N7C C10C C14C 116.6(9) . . ?
C11C C10C C14C 122.3(10) . . ?
N5A C11A C10A 120.3(10) . . ?
N5A C11A C15A 112.1(11) . . ?
C10A C11A C15A 127.6(10) . . ?
N5B C11B C10B 119.4(11) . . ?
N5B C11B C15B 117.2(11) . . ?
C10B C11B C15B 123.4(11) . . ?
N5C C11C C10C 121.0(9) . . ?
N5C C11C C15C 117.8(10) . . ?
C10C C11C C15C 121.2(10) . . ?
F1 C16 F2 104.6(15) . . ?
F1 C16 F3 102.7(14) . . ?
F2 C16 F3 106.1(12) . . ?
F1 C16 S1 118.6(10) . . ?
F2 C16 S1 112.0(11) . . ?
F3 C16 S1 111.7(12) . . ?
F6 C17 F5 111.2(13) . . ?
F6 C17 F4 102.0(13) . . ?
F5 C17 F4 98.0(13) . . ?
F6 C17 S2 117.4(12) . . ?
F5 C17 S2 117.2(11) . . ?
F4 C17 S2 107.8(10) . . ?
C18 N8 C22 114(3) . . ?
N8 C18 C19 133(3) . . ?
C18 C19 C20 117(3) . . ?
C19 C20 C21 127(3) . . ?
C20 C21 C22 107(3) . . ?
C21 C22 N8 122(2) . . ?
C23 N9 C27 117.7(13) . . ?
N9 C23 C24 123.8(14) . . ?
C25 C24 C23 117.8(15) . . ?
C24 C25 C26 119.8(15) . . ?
C25 C26 C27 119.6(14) . . ?
N9 C27 C26 121.3(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
Ce N6A 2.595(8) . ?
Ce N3C 2.600(9) . ?
Ce N3A 2.609(8) . ?
Ce N6C 2.609(8) . ?
Ce N1B 2.626(9) . ?
Ce N6B 2.628(8) . ?
Ce N3B 2.629(8) . ?
Ce N1C 2.655(9) . ?
Ce N1A 2.668(7) . ?
S1 O1 0.800(15) . ?
S1 O3 1.09(3) . ?
S1 O2 1.522(12) . ?
S1 C16 1.972(18) . ?
S2 O5 1.368(11) . ?
S2 O4 1.419(9) . ?
S2 O6 1.501(12) . ?
S2 C17 1.719(16) . ?
F1 C16 1.351(18) . ?
F2 C16 1.368(17) . ?
F3 C16 1.402(18) . ?
F4 C17 1.470(18) . ?
F5 C17 1.341(17) . ?
F6 C17 1.311(16) . ?
O1 O3 1.71(3) . ?
N1A C8A 1.337(12) . ?
N1A C4A 1.371(13) . ?
N1B C8B 1.360(13) . ?
N1B C4B 1.373(13) . ?
N1C C4C 1.335(13) . ?
N1C C8C 1.355(13) . ?
N2A C1A 1.308(14) . ?
N2A N3A 1.355(11) . ?
N2B C1B 1.342(12) . ?
N2B N3B 1.359(11) . ?
N2C C1C 1.315(14) . ?
N2C N3C 1.357(12) . ?
N3A C3A 1.324(14) . ?
N3B C3B 1.302(13) . ?
N3C C3C 1.307(14) . ?
N4A C3A 1.341(13) . ?
N4A C2A 1.356(13) . ?
N4B C2B 1.319(13) . ?
N4B C3B 1.376(12) . ?
N4C C2C 1.313(15) . ?
N4C C3C 1.371(12) . ?
N5A C11A 1.346(13) . ?
N5A N6A 1.385(12) . ?
N5B N6B 1.349(12) . ?
N5B C11B 1.357(14) . ?
N5C C11C 1.325(14) . ?
N5C N6C 1.339(11) . ?
N6A C9A 1.321(13) . ?
N6B C9B 1.364(13) . ?
N6C C9C 1.333(12) . ?
N7A C10A 1.296(15) . ?
N7A C9A 1.355(13) . ?
N7B C10B 1.329(14) . ?
N7B C9B 1.336(13) . ?
N7C C10C 1.304(13) . ?
N7C C9C 1.364(13) . ?
C1A C2A 1.421(16) . ?
C1A C12A 1.547(16) . ?
C1B C2B 1.404(14) . ?
C1B C12B 1.489(14) . ?
C1C C2C 1.436(16) . ?
C1C C13C 1.485(17) . ?
C2A C13A 1.479(15) . ?
C2B C13B 1.482(14) . ?
C2C C12C 1.527(16) . ?
C3A C4A 1.486(14) . ?
C3B C4B 1.475(14) . ?
C3C C4C 1.475(15) . ?
C4A C5A 1.371(15) . ?
C4B C5B 1.409(14) . ?
C4C C5C 1.401(14) . ?
C5A C6A 1.407(15) . ?
C5B C6B 1.403(15) . ?
C5C C6C 1.358(15) . ?
C6A C7A 1.387(15) . ?
C6B C7B 1.382(15) . ?
C6C C7C 1.391(15) . ?
C7A C8A 1.424(14) . ?
C7B C8B 1.403(14) . ?
C7C C8C 1.419(13) . ?
C8A C9A 1.492(14) . ?
C8B C9B 1.471(14) . ?
C8C C9C 1.465(14) . ?
C10A C11A 1.384(17) . ?
C10A C14A 1.531(16) . ?
C10B C11B 1.412(17) . ?
C10B C14B 1.486(16) . ?
C10C C11C 1.403(14) . ?
C10C C14C 1.508(15) . ?
C11A C15A 1.510(16) . ?
C11B C15B 1.480(17) . ?
C11C C15C 1.508(14) . ?
N8 C18 1.22(3) . ?
N8 C22 1.49(3) . ?
C18 C19 1.24(3) . ?
C19 C20 1.36(4) . ?
C20 C21 1.42(3) . ?
C21 C22 1.50(3) . ?
N9 C23 1.311(17) . ?
N9 C27 1.369(16) . ?
C23 C24 1.391(18) . ?
C24 C25 1.363(18) . ?
C25 C26 1.369(19) . ?
C26 C27 1.371(19) . ?
