#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:40:08 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179591 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/56/4505603.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_4505603
loop_
_publ_author_name
'Thuéry, Pierre'
_publ_section_title
;
 Lanthanide Ion Complexes with 2-, 3-, or 4-Sulfobenzoate and
 Cucurbit[6]uril
;
_journal_issue                   3
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1632
_journal_paper_doi               10.1021/cg2016808
_journal_volume                  12
_journal_year                    2012
_chemical_formula_sum            'C50 H72 Ce2 N26 O42 S2'
_chemical_formula_weight         2053.70
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 114.284(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.1318(3)
_cell_length_b                   17.3172(6)
_cell_length_c                   15.8969(5)
_cell_measurement_reflns_used    138262
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.51
_cell_measurement_theta_min      2.74
_cell_volume                     3797.0(2)
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'HKL2000 (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008); PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Nonius Kappa-CCD area-detector diffractometer'
_diffrn_measurement_method
'two φ and six ω scans with 2° steps (475 frames)'
_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  0.0401
_diffrn_reflns_av_sigmaI/netI    0.0568
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            138262
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         2.74
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.357
_exptl_absorpt_correction_T_max  0.838
_exptl_absorpt_correction_T_min  0.657
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.796
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             2076
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.941
_refine_diff_density_min         -1.321
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         11581
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0412
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0709P)²+0.3355P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1133
_refine_ls_wR_factor_ref         0.1203
_reflns_number_gt                8791
_reflns_number_total             11581
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg2016808_si_002.cif
_cod_data_source_block           2
_cod_original_cell_volume        3797.1(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4505603
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Ce Ce 0.905904(11) 0.952534(9) 0.571623(11) 0.02011(6) Uani 1 1 d .
S1 S 0.98441(5) 0.76325(4) 0.49957(5) 0.02439(15) Uani 1 1 d .
O1 O 0.96353(15) 0.93936(12) 0.44500(14) 0.0241(4) Uani 1 1 d .
O2 O 1.00399(16) 0.93101(13) 0.32727(15) 0.0272(5) Uani 1 1 d .
O3 O 0.95290(15) 0.81341(12) 0.55633(15) 0.0264(4) Uani 1 1 d .
O4 O 0.98347(18) 0.68295(13) 0.52494(17) 0.0351(5) Uani 1 1 d .
O5 O 1.07654(15) 0.78746(13) 0.49993(16) 0.0294(5) Uani 1 1 d .
O6 O 0.75590(14) 0.91194(12) 0.43617(14) 0.0243(4) Uani 1 1 d .
O7 O 0.34130(15) 0.79866(14) 0.29857(16) 0.0318(5) Uani 1 1 d .
O8 O 0.80101(15) 0.86720(12) 0.62950(15) 0.0256(4) Uani 1 1 d .
O9 O 0.38572(15) 0.74552(14) 0.51804(18) 0.0348(5) Uani 1 1 d .
O10 O 0.74647(16) 1.02082(14) 0.77249(16) 0.0314(5) Uani 1 1 d .
O11 O 0.34421(15) 0.88980(14) 0.63782(16) 0.0329(5) Uani 1 1 d .
O12 O 1.09332(16) 0.92939(14) 0.67732(17) 0.0333(5) Uani 1 1 d .
O13 O 0.99405(19) 0.91394(16) 0.74413(17) 0.0434(6) Uani 1 1 d .
O14 O 1.1507(2) 0.91569(19) 0.8286(2) 0.0682(10) Uani 1 1 d .
O15 O 0.83565(15) 1.06490(13) 0.46970(15) 0.0265(5) Uani 1 1 d .
H15A H 0.8554 1.1118 0.4632 0.032 Uiso 1 1 d R
H15B H 0.7771 1.0676 0.4450 0.032 Uiso 1 1 d R
O16 O 0.79436(19) 1.02834(14) 0.62173(19) 0.0375(6) Uani 1 1 d .
H16A H 0.8128 1.0278 0.6784 0.045 Uiso 1 1 d R
H16B H 0.7958 1.0729 0.6056 0.045 Uiso 1 1 d R
O17 O 0.79871(16) 1.19098(14) 0.60286(17) 0.0353(5) Uani 1 1 d .
H17A H 0.8346 1.2015 0.5695 0.042 Uiso 1 1 d R
H17B H 0.7305 1.2020 0.5710 0.042 Uiso 1 1 d R
O18 O 0.2873(2) 0.60040(19) 0.4899(2) 0.0648(9) Uani 1 1 d .
O19 O 1.0439(4) 0.9239(2) 0.1569(3) 0.0316(10) Uani 0.50 1 d P
O20 O 1.0014(4) 0.5291(3) 0.5066(4) 0.0391(12) Uani 0.50 1 d P
O21 O 1.1411(4) 0.5863(3) 0.5499(4) 0.0474(13) Uani 0.50 1 d P
O22 O 1.1729(7) 0.9462(4) 1.0023(5) 0.088(3) Uani 0.50 1 d P
O23 O 1.1924(4) 0.5037(4) 0.5633(5) 0.068(2) Uani 0.50 1 d P
O24 O 1.0736(5) 0.9910(5) 1.0087(6) 0.079(2) Uani 0.50 1 d P
N1 N 0.61664(17) 0.89556(16) 0.30460(17) 0.0255(5) Uani 1 1 d .
N2 N 0.66767(17) 0.79845(15) 0.40410(18) 0.0247(5) Uani 1 1 d .
N3 N 0.49984(18) 0.75598(16) 0.35223(19) 0.0284(6) Uani 1 1 d .
N4 N 0.45002(18) 0.84623(16) 0.24381(18) 0.0285(6) Uani 1 1 d .
N5 N 0.70468(18) 0.76157(15) 0.56169(18) 0.0263(5) Uani 1 1 d .
N6 N 0.69260(17) 0.81521(15) 0.68297(17) 0.0244(5) Uani 1 1 d .
N7 N 0.53197(17) 0.76155(16) 0.64424(19) 0.0273(6) Uani 1 1 d .
N8 N 0.53311(17) 0.72532(16) 0.51051(19) 0.0288(6) Uani 1 1 d .
N9 N 0.65757(17) 0.91245(16) 0.77338(18) 0.0267(5) Uani 1 1 d .
N10 N 0.61495(18) 1.02584(17) 0.81017(18) 0.0272(5) Uani 1 1 d .
N11 N 0.44907(18) 0.97649(17) 0.74414(18) 0.0269(5) Uani 1 1 d .
N12 N 0.49839(17) 0.85590(16) 0.73878(18) 0.0282(6) Uani 1 1 d .
N13 N 1.0819(2) 0.92057(18) 0.7514(2) 0.0401(7) Uani 1 1 d .
C1 C 0.9563(2) 0.90709(17) 0.3712(2) 0.0231(6) Uani 1 1 d .
C2 C 0.8895(2) 0.83965(18) 0.3331(2) 0.0245(6) Uani 1 1 d .
C3 C 0.8959(2) 0.77268(18) 0.3832(2) 0.0255(6) Uani 1 1 d .
C4 C 0.8353(2) 0.7101(2) 0.3429(2) 0.0330(7) Uani 1 1 d .
H4 H 0.8419 0.6644 0.3758 0.040 Uiso 1 1 calc R
C5 C 0.7647(2) 0.7164(2) 0.2527(3) 0.0409(9) Uani 1 1 d .
H5 H 0.7233 0.6752 0.2256 0.049 Uiso 1 1 calc R
C6 C 0.7562(2) 0.7835(2) 0.2040(2) 0.0363(8) Uani 1 1 d .
H6 H 0.7082 0.7878 0.1444 0.044 Uiso 1 1 calc R
C7 C 0.8189(2) 0.8454(2) 0.2431(2) 0.0301(7) Uani 1 1 d .
H7 H 0.8136 0.8903 0.2092 0.036 Uiso 1 1 calc R
C8 C 0.6862(2) 0.87246(17) 0.3869(2) 0.0227(6) Uani 1 1 d .
C9 C 0.5491(2) 0.83277(19) 0.2578(2) 0.0271(6) Uani 1 1 d .
H9 H 0.5538 0.8176 0.2003 0.032 Uiso 1 1 calc R
C10 C 0.5825(2) 0.76707(18) 0.3301(2) 0.0272(6) Uani 1 1 d .
H10 H 0.5978 0.7199 0.3047 0.033 Uiso 1 1 calc R
C11 C 0.4220(2) 0.80066(18) 0.2990(2) 0.0270(6) Uani 1 1 d .
C12 C 0.7296(2) 0.75462(17) 0.4840(2) 0.0245(6) Uani 1 1 d .
H12A H 0.7264 0.7006 0.4669 0.029 Uiso 1 1 calc R
H12B H 0.7960 0.7717 0.5023 0.029 Uiso 1 1 calc R
C13 C 0.4951(2) 0.69852(19) 0.4158(2) 0.0317(7) Uani 1 1 d .
H13A H 0.5315 0.6534 0.4124 0.038 Uiso 1 1 calc R
H13B H 0.4281 0.6830 0.3971 0.038 Uiso 1 1 calc R
C14 C 0.7376(2) 0.81976(18) 0.6249(2) 0.0252(6) Uani 1 1 d .
C15 C 0.6330(2) 0.71378(18) 0.5761(2) 0.0273(6) Uani 1 1 d .
H15 H 0.6510 0.6591 0.5818 0.033 Uiso 1 1 calc R
C16 C 0.6332(2) 0.74593(18) 0.6670(2) 0.0261(6) Uani 1 1 d .
H16 H 0.6606 0.7089 0.7178 0.031 Uiso 1 1 calc R
C17 C 0.4753(2) 0.74463(18) 0.5536(2) 0.0292(7) Uani 1 1 d .
C18 C 0.7272(2) 0.85632(19) 0.7701(2) 0.0259(6) Uani 1 1 d .
H18A H 0.7409 0.8194 0.8198 0.031 Uiso 1 1 calc R
H18B H 0.7872 0.8826 0.7797 0.031 Uiso 1 1 calc R
C19 C 0.4936(2) 0.77617(19) 0.7108(2) 0.0294(7) Uani 1 1 d .
H19A H 0.5287 0.7449 0.7650 0.035 Uiso 1 1 calc R
H19B H 0.4264 0.7597 0.6855 0.035 Uiso 1 1 calc R
C20 C 0.6794(2) 0.98914(19) 0.7837(2) 0.0262(6) Uani 1 1 d .
C21 C 0.5836(2) 0.8926(2) 0.8064(2) 0.0286(7) Uani 1 1 d .
H21 H 0.6107 0.8634 0.8643 0.034 Uiso 1 1 calc R
C22 C 0.5456(2) 0.9729(2) 0.8195(2) 0.0285(7) Uani 1 1 d .
H22 H 0.5431 0.9775 0.8799 0.034 Uiso 1 1 calc R
C23 C 0.4225(2) 0.9065(2) 0.6999(2) 0.0288(7) Uani 1 1 d .
C24 C 0.6187(2) 1.1072(2) 0.8302(2) 0.0304(7) Uani 1 1 d .
H24A H 0.6836 1.1258 0.8439 0.037 Uiso 1 1 calc R
H24B H 0.6066 1.1144 0.8850 0.037 Uiso 1 1 calc R
C25 C 0.3768(2) 1.03330(19) 0.7396(2) 0.0271(6) Uani 1 1 d .
H25A H 0.3129 1.0113 0.7063 0.032 Uiso 1 1 calc R
H25B H 0.3839 1.0447 0.8018 0.032 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'
S S 0.1246 0.1234 '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
O15 Ce O6 70.38(7) . .
O15 Ce O1 75.16(7) . .
O6 Ce O1 77.05(7) . .
O15 Ce O16 68.47(8) . .
O6 Ce O16 85.97(8) . .
O1 Ce O16 143.27(8) . .
O15 Ce O3 137.86(7) . .
O6 Ce O3 80.94(7) . .
O1 Ce O3 68.63(7) . .
O16 Ce O3 140.66(7) . .
O15 Ce O2 76.63(8) . 3_776
O6 Ce O2 144.34(7) . 3_776
O1 Ce O2 107.48(7) . 3_776
O16 Ce O2 69.35(8) . 3_776
O3 Ce O2 134.28(7) . 3_776
O15 Ce O13 142.17(8) . .
O6 Ce O13 136.62(8) . .
O1 Ce O13 128.79(8) . .
O16 Ce O13 85.41(9) . .
O3 Ce O13 79.36(8) . .
O2 Ce O13 68.54(8) 3_776 .
O15 Ce O8 121.23(7) . .
O6 Ce O8 71.03(7) . .
O1 Ce O8 134.12(7) . .
O16 Ce O8 66.24(8) . .
O3 Ce O8 74.43(7) . .
O2 Ce O8 117.75(7) 3_776 .
O13 Ce O8 66.60(7) . .
O15 Ce O12 126.16(7) . .
O6 Ce O12 148.58(7) . .
O1 Ce O12 82.04(7) . .
O16 Ce O12 123.91(9) . .
O3 Ce O12 69.65(7) . .
O2 Ce O12 64.77(7) 3_776 .
O13 Ce O12 49.02(8) . .
O8 Ce O12 109.74(7) . .
O15 Ce O1 62.89(7) . 3_776
O6 Ce O1 122.00(6) . 3_776
O1 Ce O1 59.75(8) . 3_776
O16 Ce O1 105.76(7) . 3_776
O3 Ce O1 112.67(6) . 3_776
O2 Ce O1 47.85(6) 3_776 3_776
O13 Ce O1 101.25(7) . 3_776
O8 Ce O1 165.26(6) . 3_776
O12 Ce O1 63.44(7) . 3_776
O4 S1 O5 113.25(14) . .
O4 S1 O3 110.74(14) . .
O5 S1 O3 112.39(13) . .
O4 S1 C3 106.63(15) . .
O5 S1 C3 106.65(14) . .
O3 S1 C3 106.70(13) . .
C1 O1 Ce 149.18(19) . .
C1 O1 Ce 90.17(18) . 3_776
Ce O1 Ce 120.25(7) . 3_776
C1 O2 Ce 100.77(18) . 3_776
S1 O3 Ce 142.36(13) . .
C8 O6 Ce 160.1(2) . .
C14 O8 Ce 157.7(2) . .
N13 O12 Ce 95.04(19) . .
N13 O13 Ce 97.71(19) . .
Ce O15 H15A 136.2 . .
Ce O15 H15B 116.9 . .
H15A O15 H15B 104.2 . .
Ce O16 H16A 111.7 . .
Ce O16 H16B 106.7 . .
H16A O16 H16B 108.2 . .
H17A O17 H17B 114.6 . .
C8 N1 C25 122.7(2) . 3_676
C8 N1 C9 111.8(3) . .
C25 N1 C9 124.0(3) 3_676 .
C8 N2 C12 123.9(2) . .
C8 N2 C10 112.2(2) . .
C12 N2 C10 123.8(3) . .
C11 N3 C13 123.0(3) . .
C11 N3 C10 112.6(3) . .
C13 N3 C10 124.0(3) . .
C11 N4 C9 112.6(3) . .
C11 N4 C24 122.1(3) . 3_676
C9 N4 C24 124.6(3) . 3_676
C14 N5 C12 123.4(3) . .
C14 N5 C15 112.0(3) . .
C12 N5 C15 124.3(3) . .
C14 N6 C18 122.5(2) . .
C14 N6 C16 112.0(3) . .
C18 N6 C16 121.7(2) . .
C17 N7 C19 123.3(2) . .
C17 N7 C16 111.2(3) . .
C19 N7 C16 124.1(3) . .
C17 N8 C13 122.8(3) . .
C17 N8 C15 111.6(3) . .
C13 N8 C15 123.5(3) . .
C20 N9 C18 121.0(2) . .
C20 N9 C21 111.7(3) . .
C18 N9 C21 122.1(3) . .
C20 N10 C24 123.7(3) . .
C20 N10 C22 112.1(3) . .
C24 N10 C22 124.2(3) . .
C23 N11 C25 121.1(3) . .
C23 N11 C22 111.4(3) . .
C25 N11 C22 123.3(3) . .
C23 N12 C21 112.3(3) . .
C23 N12 C19 123.0(3) . .
C21 N12 C19 124.6(3) . .
O14 N13 O12 123.2(4) . .
O14 N13 O13 119.6(4) . .
O12 N13 O13 117.1(3) . .
O2 C1 O1 121.2(3) . .
O2 C1 C2 118.4(3) . .
O1 C1 C2 120.4(3) . .
C3 C2 C7 119.5(3) . .
C3 C2 C1 122.9(3) . .
C7 C2 C1 117.7(3) . .
C2 C3 C4 120.6(3) . .
C2 C3 S1 121.0(2) . .
C4 C3 S1 118.4(3) . .
C3 C4 C5 119.5(3) . .
C3 C4 H4 120.3 . .
C5 C4 H4 120.3 . .
C6 C5 C4 120.0(3) . .
C6 C5 H5 120.0 . .
C4 C5 H5 120.0 . .
C5 C6 C7 120.6(3) . .
C5 C6 H6 119.7 . .
C7 C6 H6 119.7 . .
C2 C7 C6 119.8(3) . .
C2 C7 H7 120.1 . .
C6 C7 H7 120.1 . .
O6 C8 N1 124.8(3) . .
O6 C8 N2 126.0(3) . .
N1 C8 N2 109.2(2) . .
N4 C9 N1 114.9(3) . .
N4 C9 C10 103.5(2) . .
N1 C9 C10 102.8(2) . .
N4 C9 H9 111.7 . .
N1 C9 H9 111.7 . .
C10 C9 H9 111.7 . .
N3 C10 N2 115.0(3) . .
N3 C10 C9 103.2(2) . .
N2 C10 C9 103.7(2) . .
N3 C10 H10 111.4 . .
N2 C10 H10 111.4 . .
C9 C10 H10 111.4 . .
O7 C11 N4 125.9(3) . .
O7 C11 N3 126.3(3) . .
N4 C11 N3 107.8(3) . .
N5 C12 N2 114.0(2) . .
N5 C12 H12A 108.7 . .
N2 C12 H12A 108.7 . .
N5 C12 H12B 108.7 . .
N2 C12 H12B 108.7 . .
H12A C12 H12B 107.6 . .
N3 C13 N8 113.2(3) . .
N3 C13 H13A 108.9 . .
N8 C13 H13A 108.9 . .
N3 C13 H13B 108.9 . .
N8 C13 H13B 108.9 . .
H13A C13 H13B 107.7 . .
O8 C14 N6 126.2(3) . .
O8 C14 N5 124.8(3) . .
N6 C14 N5 109.0(3) . .
N8 C15 N5 115.6(3) . .
N8 C15 C16 102.9(2) . .
N5 C15 C16 103.1(2) . .
N8 C15 H15 111.6 . .
N5 C15 H15 111.6 . .
C16 C15 H15 111.6 . .
N7 C16 N6 113.8(2) . .
N7 C16 C15 103.8(2) . .
N6 C16 C15 102.9(2) . .
N7 C16 H16 111.9 . .
N6 C16 H16 111.9 . .
C15 C16 H16 111.9 . .
O9 C17 N8 125.9(3) . .
O9 C17 N7 124.9(3) . .
N8 C17 N7 109.2(3) . .
N9 C18 N6 112.4(2) . .
N9 C18 H18A 109.1 . .
N6 C18 H18A 109.1 . .
N9 C18 H18B 109.1 . .
N6 C18 H18B 109.1 . .
H18A C18 H18B 107.9 . .
N7 C19 N12 114.6(3) . .
N7 C19 H19A 108.6 . .
N12 C19 H19A 108.6 . .
N7 C19 H19B 108.6 . .
N12 C19 H19B 108.6 . .
H19A C19 H19B 107.6 . .
O10 C20 N9 126.2(3) . .
O10 C20 N10 124.9(3) . .
N9 C20 N10 108.8(3) . .
N12 C21 N9 114.7(3) . .
N12 C21 C22 103.2(2) . .
N9 C21 C22 102.7(3) . .
N12 C21 H21 111.9 . .
N9 C21 H21 111.9 . .
C22 C21 H21 111.9 . .
N10 C22 N11 114.3(3) . .
N10 C22 C21 103.3(2) . .
N11 C22 C21 103.3(3) . .
N10 C22 H22 111.8 . .
N11 C22 H22 111.8 . .
C21 C22 H22 111.8 . .
O11 C23 N12 124.4(3) . .
O11 C23 N11 127.0(3) . .
N12 C23 N11 108.5(3) . .
N10 C24 N4 114.5(3) . 3_676
N10 C24 H24A 108.6 . .
N4 C24 H24A 108.6 3_676 .
N10 C24 H24B 108.6 . .
N4 C24 H24B 108.6 3_676 .
H24A C24 H24B 107.6 . .
N1 C25 N11 113.7(2) 3_676 .
N1 C25 H25A 108.8 3_676 .
N11 C25 H25A 108.8 . .
N1 C25 H25B 108.8 3_676 .
N11 C25 H25B 108.8 . .
H25A C25 H25B 107.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ce O15 2.475(2) .
Ce O6 2.5025(19) .
Ce O1 2.512(2) .
Ce O16 2.512(2) .
Ce O3 2.552(2) .
Ce O2 2.590(2) 3_776
Ce O13 2.596(2) .
Ce O8 2.598(2) .
Ce O12 2.666(2) .
Ce O1 2.812(2) 3_776
S1 O4 1.450(2) .
S1 O5 1.454(2) .
S1 O3 1.466(2) .
S1 C3 1.790(3) .
O1 C1 1.263(4) .
O1 Ce 2.812(2) 3_776
O2 C1 1.263(4) .
O2 Ce 2.590(2) 3_776
O6 C8 1.231(3) .
O7 C11 1.219(4) .
O8 C14 1.243(4) .
O9 C17 1.236(4) .
O10 C20 1.230(4) .
O11 C23 1.225(4) .
O12 N13 1.267(4) .
O13 N13 1.292(4) .
O14 N13 1.243(4) .
O15 H15A 0.8869 .
O15 H15B 0.8090 .
O16 H16A 0.8269 .
O16 H16B 0.8155 .
O17 H17A 0.9202 .
O17 H17B 0.9634 .
N1 C8 1.359(4) .
N1 C25 1.442(4) 3_676
N1 C9 1.468(4) .
N2 C8 1.363(4) .
N2 C12 1.445(4) .
N2 C10 1.446(4) .
N3 C11 1.372(4) .
N3 C13 1.441(4) .
N3 C10 1.445(4) .
N4 C11 1.371(4) .
N4 C9 1.442(4) .
N4 C24 1.452(4) 3_676
N5 C14 1.364(4) .
N5 C12 1.437(4) .
N5 C15 1.455(4) .
N6 C14 1.356(4) .
N6 C18 1.450(4) .
N6 C16 1.457(4) .
N7 C17 1.371(4) .
N7 C19 1.423(4) .
N7 C16 1.448(4) .
N8 C17 1.355(4) .
N8 C13 1.450(4) .
N8 C15 1.454(4) .
N9 C20 1.362(4) .
N9 C18 1.450(4) .
N9 C21 1.460(4) .
N10 C20 1.367(4) .
N10 C24 1.440(4) .
N10 C22 1.446(4) .
N11 C23 1.376(5) .
N11 C25 1.451(4) .
N11 C22 1.461(4) .
N12 C23 1.373(4) .
N12 C21 1.443(4) .
N12 C19 1.443(4) .
C1 C2 1.500(4) .
C1 Ce 3.086(3) 3_776
C2 C3 1.388(4) .
C2 C7 1.393(4) .
C3 C4 1.394(4) .
C4 C5 1.397(5) .
C4 H4 0.9300 .
C5 C6 1.373(6) .
C5 H5 0.9300 .
C6 C7 1.396(5) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C9 C10 1.548(5) .
C9 H9 0.9800 .
C10 H10 0.9800 .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C15 C16 1.547(5) .
C15 H15 0.9800 .
C16 H16 0.9800 .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C21 C22 1.550(5) .
C21 H21 0.9800 .
C22 H22 0.9800 .
C24 N4 1.452(4) 3_676
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 N1 1.442(4) 3_676
C25 H25A 0.9700 .
C25 H25B 0.9700 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O15 H15A O5 0.89 1.99 2.830(3) 158.2 3_776
O15 H15B O11 0.81 1.91 2.668(3) 154.8 3_676
O16 H16A O10 0.83 2.12 2.777(3) 136.4 .
O16 H16B O17 0.82 2.05 2.836(4) 162.8 .
O17 H17A O5 0.92 2.07 2.985(3) 173.1 3_776
O17 H17B O9 0.96 1.97 2.877(3) 156.5 3_676
