#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/28/7002896.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_7002896
loop_
_publ_author_name
'Zhang, Juwen'
'Yan, Pengfei'
'Li, Guangming'
'Hou, Guangfeng'
'Suda, Masayuki'
'Einaga, Yasuaki'
_publ_section_title
;
 Systematic investigation of an array of TCNQ lanthanide complexes:
 synthesis, structure and magnetic properties
;
_journal_issue                   47
_journal_name_full               'Dalton Transactions'
_journal_page_first              10466
_journal_page_last               10473
_journal_paper_doi               10.1039/b909213g
_journal_year                    2009
_chemical_formula_moiety
'C48 H40 Ce2 N16 O12, 2(C12 H4 N4), C H4 O, 2(H2 O), H2 O'
_chemical_formula_sum            'C73 H58 Ce2 N24 O16'
_chemical_formula_weight         1807.67
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.51(3)
_cell_angle_beta                 101.90(3)
_cell_angle_gamma                100.78(3)
_cell_formula_units_Z            1
_cell_length_a                   11.937(2)
_cell_length_b                   13.387(3)
_cell_length_c                   13.878(3)
_cell_measurement_reflns_used    12774
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      55.19
_cell_measurement_theta_min      6.11
_cell_volume                     2008.0(9)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku Corporation, 1998)'
_computing_data_reduction
'CrystalStructure (Rigaku/MSC and Rigaku Corporation, 2002)'
_computing_molecular_graphics    'ORTEP-II (Johnson, 1976)'
_computing_structure_refinement  SHELXL-97
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       'ω scans'
_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  0.0730
_diffrn_reflns_av_sigmaI/netI    0.1020
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18942
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.14
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.199
_exptl_absorpt_correction_T_max  0.8332
_exptl_absorpt_correction_T_min  0.7379
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Higashi, T. (1995). Program for
Absorption Correction Correction. Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             908
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.001
_refine_diff_density_min         -1.867
_refine_diff_density_rms         0.175
_refine_ls_extinction_coef       0.0109(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     535
_refine_ls_number_reflns         8834
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1245
_refine_ls_R_factor_gt           0.0782
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1421P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2010
_refine_ls_wR_factor_ref         0.2402
_reflns_number_gt                5490
_reflns_number_total             8834
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b909213g.txt
_cod_data_source_block           zjw-158
_cod_original_sg_symbol_Hall     '-p 1'
_cod_database_code               7002896
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
C1 C 0.4792(8) 0.1986(6) 0.1339(7) 0.0510(19) Uani 1 1 d . . .
C2 C 0.5727(8) 0.1569(6) 0.1700(6) 0.0502(19) Uani 1 1 d . . .
C3 C 0.6226(8) 0.1002(7) 0.0939(7) 0.055(2) Uani 1 1 d . . .
C4 C 0.6157(6) 0.1705(6) 0.2778(6) 0.0433(17) Uani 1 1 d . . .
C5 C 0.7013(7) 0.1205(6) 0.3137(6) 0.0442(17) Uani 1 1 d . . .
H1 H 0.7314 0.0769 0.2660 0.053 Uiso 1 1 calc R . .
C6 C 0.7410(7) 0.1350(6) 0.4173(6) 0.0491(18) Uani 1 1 d . . .
H2 H 0.7970 0.1002 0.4385 0.059 Uiso 1 1 calc R . .
C7 C 0.6999(7) 0.2010(6) 0.4933(7) 0.0475(18) Uani 1 1 d . . .
C8 C 0.6139(8) 0.2512(6) 0.4570(6) 0.0488(18) Uani 1 1 d . . .
H3 H 0.5850 0.2960 0.5048 0.059 Uiso 1 1 calc R . .
C9 C 0.5726(7) 0.2353(6) 0.3534(7) 0.0489(18) Uani 1 1 d . . .
H4 H 0.5145 0.2680 0.3318 0.059 Uiso 1 1 calc R . .
C10 C 0.7405(8) 0.2180(6) 0.6006(6) 0.053(2) Uani 1 1 d . . .
C11 C 0.8245(9) 0.1678(7) 0.6398(7) 0.063(2) Uani 1 1 d . . .
C12 C 0.7034(9) 0.2866(8) 0.6769(7) 0.062(2) Uani 1 1 d . . .
C13 C 0.0512(7) 0.4591(6) 0.1439(6) 0.0470(18) Uani 1 1 d . . .
C14 C 0.0022(7) 0.5316(6) 0.2079(6) 0.0465(18) Uani 1 1 d . . .
C15 C -0.0820(8) 0.5724(7) 0.1528(6) 0.0507(19) Uani 1 1 d . . .
C16 C 0.0395(7) 0.5626(6) 0.3185(6) 0.0434(16) Uani 1 1 d . . .
C17 C 0.1252(7) 0.5208(6) 0.3687(6) 0.0426(16) Uani 1 1 d . . .
H5 H 0.1598 0.4740 0.3287 0.051 Uiso 1 1 calc R . .
C18 C 0.1583(7) 0.5476(6) 0.4747(6) 0.0445(17) Uani 1 1 d . . .
H6 H 0.2172 0.5207 0.5056 0.053 Uiso 1 1 calc R . .
C19 C 0.1059(7) 0.6148(6) 0.5387(6) 0.0446(17) Uani 1 1 d . . .
C20 C 0.0205(7) 0.6572(6) 0.4891(6) 0.0456(17) Uani 1 1 d . . .
H7 H -0.0145 0.7036 0.5291 0.055 Uiso 1 1 calc R . .
C21 C -0.0113(7) 0.6310(6) 0.3827(6) 0.0461(18) Uani 1 1 d . . .
H8 H -0.0687 0.6594 0.3519 0.055 Uiso 1 1 calc R . .
C22 C 0.1380(7) 0.6395(6) 0.6488(6) 0.0477(18) Uani 1 1 d . . .
C23 C 0.2219(8) 0.5955(7) 0.6983(7) 0.0525(19) Uani 1 1 d . . .
C24 C 0.0841(8) 0.7044(7) 0.7145(7) 0.0528(19) Uani 1 1 d . . .
C25 C 0.6673(11) 0.6817(9) 0.3815(9) 0.077(3) Uani 1 1 d . . .
C26 C 0.6644(10) 0.6622(8) 0.4732(9) 0.075(3) Uani 1 1 d . . .
C27 C 0.7600(10) 0.7415(9) 0.5601(10) 0.075(3) Uani 1 1 d . . .
C28 C 0.5900(9) 0.5706(8) 0.5844(8) 0.065(3) Uani 1 1 d . . .
H9 H 0.6511 0.6182 0.6413 0.078 Uiso 1 1 calc R . .
C29 C 0.5820(9) 0.5800(7) 0.4860(8) 0.064(2) Uani 1 1 d . . .
C30 C 0.4915(9) 0.5086(8) 0.4009(9) 0.071(3) Uani 1 1 d . . .
H10 H 0.4853 0.5136 0.3346 0.085 Uiso 1 1 calc R . .
C31 C 0.4160(8) 1.0497(7) 0.4642(7) 0.058(2) Uani 1 1 d . . .
H11 H 0.3599 1.0833 0.4407 0.069 Uiso 1 1 calc R . .
C32 C 0.4610(8) 0.9825(6) 0.3913(7) 0.0513(19) Uani 1 1 d . . .
C33 C 0.5462(8) 0.9343(6) 0.4309(7) 0.0512(19) Uani 1 1 d . . .
H12 H 0.5778 0.8903 0.3850 0.061 Uiso 1 1 calc R . .
C34 C 0.3406(8) 1.0163(7) 0.2437(7) 0.057(2) Uani 1 1 d . . .
C35 C 0.4234(8) 0.9669(7) 0.2839(7) 0.054(2) Uani 1 1 d . . .
C36 C 0.4730(8) 0.9017(7) 0.2123(8) 0.059(2) Uani 1 1 d . . .
C37 C 0.772(2) 0.3012(18) 0.9861(18) 0.093(8) Uani 0.50 1 d P . .
H13 H 0.8033 0.3317 1.0607 0.140 Uiso 0.50 1 calc PR . .
H14 H 0.6871 0.2868 0.9678 0.140 Uiso 0.50 1 calc PR . .
H15 H 0.8036 0.3512 0.9545 0.140 Uiso 0.50 1 calc PR . .
Ce1 Ce 0.21414(4) 0.27630(4) 0.00309(4) 0.0487(2) Uani 1 1 d . . .
N1 N 0.4016(7) 0.2309(6) 0.1032(6) 0.0613(19) Uani 1 1 d . . .
N2 N 0.6648(8) 0.0565(7) 0.0341(7) 0.075(2) Uani 1 1 d . . .
N3 N 0.8904(9) 0.1270(8) 0.6738(8) 0.090(3) Uani 1 1 d . . .
N4 N 0.6745(9) 0.3454(7) 0.7381(7) 0.077(2) Uani 1 1 d . . .
N5 N 0.0917(6) 0.3998(6) 0.0943(5) 0.0539(17) Uani 1 1 d . . .
N6 N -0.1504(8) 0.6032(6) 0.1084(6) 0.063(2) Uani 1 1 d . . .
N7 N 0.2923(8) 0.5647(7) 0.7418(7) 0.074(2) Uani 1 1 d . . .
N8 N 0.0406(8) 0.7558(7) 0.7678(6) 0.072(2) Uani 1 1 d . . .
N9 N 0.6764(12) 0.7046(10) 0.3087(11) 0.117(4) Uani 1 1 d U . .
N10 N 0.8349(11) 0.8001(10) 0.6252(10) 0.105(4) Uani 1 1 d . . .
N11 N 0.2742(9) 1.0575(8) 0.2098(7) 0.082(3) Uani 1 1 d . . .
N12 N 0.5148(8) 0.8488(7) 0.1584(7) 0.075(2) Uani 1 1 d . . .
O1 O 0.3413(6) 0.4545(5) 0.1212(6) 0.080(2) Uani 1 1 d . . .
H16 H 0.3890 0.4413 0.1677 0.119 Uiso 1 1 d R . .
H17 H 0.3254 0.5131 0.1504 0.119 Uiso 1 1 d R . .
O2 O 0.1720(7) 0.2292(6) 0.1562(6) 0.083(2) Uani 1 1 d . . .
H18 H 0.1271 0.2459 0.1950 0.125 Uiso 1 1 d R . .
H19 H 0.2078 0.1869 0.1773 0.125 Uiso 1 1 d R . .
O3 O 0.0002(6) 0.1895(6) -0.0816(6) 0.080(2) Uani 1 1 d . . .
H20 H -0.0105 0.1836 -0.1457 0.120 Uiso 1 1 d R . .
H21 H -0.0629 0.1986 -0.0653 0.120 Uiso 1 1 d R . .
O4 O 0.1934(8) 0.1860(7) -0.1901(6) 0.103(3) Uani 1 1 d . . .
H22 H 0.1875 0.1854 -0.2523 0.154 Uiso 1 1 d R . .
H23 H 0.2327 0.1415 -0.1797 0.154 Uiso 1 1 d R . .
O5 O 0.3996(6) 0.3265(5) -0.0579(6) 0.0688(17) Uani 1 1 d . . .
H24 H 0.3667 0.3369 -0.1134 0.103 Uiso 1 1 d R . .
H25 H 0.4436 0.2848 -0.0735 0.103 Uiso 1 1 d R . .
O6 O 0.1812(7) 0.0779(5) -0.0404(7) 0.092(3) Uani 1 1 d . . .
H26 H 0.1926 0.0218 -0.0271 0.137 Uiso 1 1 d R . .
H27 H 0.1068 0.0681 -0.0629 0.137 Uiso 1 1 d R . .
O7 O 0.5646(7) 0.4834(6) 0.1093(6) 0.081(2) Uani 1 1 d . . .
H28 H 0.5922 0.4687 0.0567 0.121 Uiso 1 1 d R . .
H29 H 0.6131 0.4774 0.1601 0.121 Uiso 1 1 d R . .
O8 O 0.0357(14) 0.9838(9) 0.7421(17) 0.137(10) Uani 0.50 1 d P . .
H30 H 0.0626 0.9283 0.7338 0.205 Uiso 0.50 1 d PR . .
H31 H -0.0215 0.9710 0.6886 0.205 Uiso 0.50 1 d PR . .
O9 O 0.8001(11) 0.2169(11) 0.9545(13) 0.072(4) Uani 0.50 1 d P . .
H32 H 0.7416 0.1656 0.9365 0.108 Uiso 0.50 1 calc PR . .
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'
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 C1 C2 178.7(10) . . ?
C1 C2 C3 116.9(7) . . ?
C1 C2 C4 121.7(7) . . ?
C3 C2 C4 121.4(7) . . ?
N2 C3 C2 178.6(11) . . ?
C5 C4 C9 117.2(7) . . ?
C5 C4 C2 122.3(7) . . ?
C9 C4 C2 120.6(7) . . ?
C6 C5 C4 121.0(7) . . ?
C6 C5 H1 119.5 . . ?
C4 C5 H1 119.5 . . ?
C5 C6 C7 122.1(7) . . ?
C5 C6 H2 119.0 . . ?
C7 C6 H2 119.0 . . ?
C10 C7 C6 123.0(7) . . ?
C10 C7 C8 120.2(8) . . ?
C6 C7 C8 116.8(8) . . ?
C9 C8 C7 121.2(8) . . ?
C9 C8 H3 119.4 . . ?
C7 C8 H3 119.4 . . ?
C8 C9 C4 121.7(7) . . ?
C8 C9 H4 119.2 . . ?
C4 C9 H4 119.2 . . ?
C12 C10 C7 123.3(8) . . ?
C12 C10 C11 114.7(8) . . ?
C7 C10 C11 122.0(8) . . ?
N3 C11 C10 177.9(12) . . ?
N4 C12 C10 177.7(11) . . ?
N5 C13 C14 178.2(9) . . ?
C16 C14 C13 121.4(7) . . ?
C16 C14 C15 123.8(7) . . ?
C13 C14 C15 114.8(7) . . ?
N6 C15 C14 178.9(10) . . ?
C21 C16 C17 116.8(7) . . ?
C21 C16 C14 122.0(7) . . ?
C17 C16 C14 121.1(7) . . ?
C18 C17 C16 121.3(7) . . ?
C18 C17 H5 119.3 . . ?
C16 C17 H5 119.3 . . ?
C17 C18 C19 121.7(7) . . ?
C17 C18 H6 119.1 . . ?
C19 C18 H6 119.1 . . ?
C18 C19 C20 117.3(7) . . ?
C18 C19 C22 121.5(7) . . ?
C20 C19 C22 121.3(7) . . ?
C21 C20 C19 120.7(7) . . ?
C21 C20 H7 119.7 . . ?
C19 C20 H7 119.7 . . ?
C20 C21 C16 122.2(7) . . ?
C20 C21 H8 118.9 . . ?
C16 C21 H8 118.9 . . ?
C23 C22 C24 116.1(7) . . ?
C23 C22 C19 121.3(7) . . ?
C24 C22 C19 122.6(7) . . ?
N7 C23 C22 176.7(10) . . ?
N8 C24 C22 179.3(10) . . ?
N9 C25 C26 175.1(14) . . ?
C25 C26 C29 126.9(11) . . ?
C25 C26 C27 110.2(10) . . ?
C29 C26 C27 122.9(10) . . ?
N10 C27 C26 177.9(13) . . ?
C30 C28 C29 121.3(9) 2_666 . ?
C30 C28 H9 119.4 2_666 . ?
C29 C28 H9 119.4 . . ?
C30 C29 C28 119.4(10) . . ?
C30 C29 C26 120.3(10) . . ?
C28 C29 C26 120.3(9) . . ?
C29 C30 C28 119.3(10) . 2_666 ?
C29 C30 H10 120.3 . . ?
C28 C30 H10 120.3 2_666 . ?
C33 C31 C32 121.1(8) 2_676 . ?
C33 C31 H11 119.5 2_676 . ?
C32 C31 H11 119.5 . . ?
C33 C32 C35 121.6(8) . . ?
C33 C32 C31 117.3(8) . . ?
C35 C32 C31 121.2(8) . . ?
C31 C33 C32 121.7(8) 2_676 . ?
C31 C33 H12 119.2 2_676 . ?
C32 C33 H12 119.2 . . ?
N11 C34 C35 178.7(11) . . ?
C34 C35 C32 122.1(8) . . ?
C34 C35 C36 117.7(8) . . ?
C32 C35 C36 120.1(8) . . ?
N12 C36 C35 177.3(11) . . ?
O9 C37 H13 109.5 . . ?
O9 C37 H14 109.5 . . ?
H13 C37 H14 109.5 . . ?
O9 C37 H15 109.5 . . ?
H13 C37 H15 109.5 . . ?
H14 C37 H15 109.5 . . ?
O1 Ce1 O3 138.0(2) . . ?
O1 Ce1 O6 145.1(3) . . ?
O3 Ce1 O6 71.6(3) . . ?
O1 Ce1 O2 90.2(3) . . ?
O3 Ce1 O2 84.5(3) . . ?
O6 Ce1 O2 72.2(3) . . ?
O1 Ce1 O4 128.4(3) . . ?
O3 Ce1 O4 73.4(3) . . ?
O6 Ce1 O4 69.3(3) . . ?
O2 Ce1 O4 140.0(3) . . ?
O1 Ce1 O5 69.9(2) . . ?
O3 Ce1 O5 136.3(3) . . ?
O6 Ce1 O5 101.9(3) . . ?
O2 Ce1 O5 136.1(2) . . ?
O4 Ce1 O5 64.3(3) . . ?
O1 Ce1 N5 67.8(2) . . ?
O3 Ce1 N5 71.4(2) . . ?
O6 Ce1 N5 127.9(3) . . ?
O2 Ce1 N5 68.9(2) . . ?
O4 Ce1 N5 130.2(3) . . ?
O5 Ce1 N5 130.2(2) . . ?
O1 Ce1 N6 80.5(3) . 2_565 ?
O3 Ce1 N6 76.5(3) . 2_565 ?
O6 Ce1 N6 132.4(3) . 2_565 ?
O2 Ce1 N6 138.4(2) . 2_565 ?
O4 Ce1 N6 68.3(3) . 2_565 ?
O5 Ce1 N6 78.1(2) . 2_565 ?
N5 Ce1 N6 70.1(2) . 2_565 ?
O1 Ce1 N1 76.3(2) . . ?
O3 Ce1 N1 138.6(3) . . ?
O6 Ce1 N1 69.5(3) . . ?
O2 Ce1 N1 70.6(2) . . ?
O4 Ce1 N1 105.0(3) . . ?
O5 Ce1 N1 66.8(2) . . ?
N5 Ce1 N1 124.7(2) . . ?
N6 Ce1 N1 142.8(3) 2_565 . ?
O1 Ce1 H27 159.3 . . ?
O3 Ce1 H27 52.8 . . ?
O6 Ce1 H27 18.8 . . ?
O2 Ce1 H27 72.1 . . ?
O4 Ce1 H27 67.9 . . ?
O5 Ce1 H27 115.5 . . ?
N5 Ce1 H27 113.4 . . ?
N6 Ce1 H27 119.9 2_565 . ?
N1 Ce1 H27 87.5 . . ?
C1 N1 Ce1 170.2(7) . . ?
C13 N5 Ce1 171.5(6) . . ?
C15 N6 Ce1 152.7(8) . 2_565 ?
Ce1 O1 H16 105.2 . . ?
Ce1 O1 H17 132.2 . . ?
H16 O1 H17 107.7 . . ?
Ce1 O2 H18 134.3 . . ?
Ce1 O2 H19 118.0 . . ?
H18 O2 H19 107.7 . . ?
Ce1 O3 H20 105.9 . . ?
Ce1 O3 H21 134.1 . . ?
H20 O3 H21 107.7 . . ?
Ce1 O4 H22 153.8 . . ?
Ce1 O4 H23 94.2 . . ?
H22 O4 H23 107.7 . . ?
Ce1 O5 H24 98.7 . . ?
Ce1 O5 H25 124.3 . . ?
H24 O5 H25 107.7 . . ?
Ce1 O6 H26 153.1 . . ?
Ce1 O6 H27 91.1 . . ?
H26 O6 H27 107.7 . . ?
H28 O7 H29 107.7 . . ?
H30 O8 H31 107.7 . . ?
C37 O9 H32 109.5 . . ?
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
C1 N1 1.148(10) . ?
C1 C2 1.403(11) . ?
C2 C3 1.421(12) . ?
C2 C4 1.425(11) . ?
C3 N2 1.136(11) . ?
C4 C5 1.405(10) . ?
C4 C9 1.410(11) . ?
C5 C6 1.362(11) . ?
C5 H1 0.9300 . ?
C6 C7 1.406(12) . ?
C6 H2 0.9300 . ?
C7 C10 1.405(11) . ?
C7 C8 1.413(11) . ?
C8 C9 1.360(11) . ?
C8 H3 0.9300 . ?
C9 H4 0.9300 . ?
C10 C12 1.398(13) . ?
C10 C11 1.409(13) . ?
C11 N3 1.138(12) . ?
C12 N4 1.142(12) . ?
C13 N5 1.144(10) . ?
C13 C14 1.418(11) . ?
C14 C16 1.418(11) . ?
C14 C15 1.422(11) . ?
C15 N6 1.132(10) . ?
C16 C21 1.403(10) . ?
C16 C17 1.410(10) . ?
C17 C18 1.363(11) . ?
C17 H5 0.9300 . ?
C18 C19 1.405(11) . ?
C18 H6 0.9300 . ?
C19 C20 1.409(10) . ?
C19 C22 1.419(11) . ?
C20 C21 1.368(11) . ?
C20 H7 0.9300 . ?
C21 H8 0.9300 . ?
C22 C23 1.410(12) . ?
C22 C24 1.415(12) . ?
C23 N7 1.142(11) . ?
C24 N8 1.136(11) . ?
C25 N9 1.156(16) . ?
C25 C26 1.376(15) . ?
C26 C29 1.409(15) . ?
C26 C27 1.462(17) . ?
C27 N10 1.110(14) . ?
C28 C30 1.390(15) 2_666 ?
C28 C29 1.392(14) . ?
C28 H9 0.9300 . ?
C29 C30 1.387(14) . ?
C30 C28 1.390(15) 2_666 ?
C30 H10 0.9300 . ?
C31 C33 1.372(12) 2_676 ?
C31 C32 1.418(12) . ?
C31 H11 0.9300 . ?
C32 C33 1.404(11) . ?
C32 C35 1.406(12) . ?
C33 C31 1.372(12) 2_676 ?
C33 H12 0.9300 . ?
C34 N11 1.145(12) . ?
C34 C35 1.398(12) . ?
C35 C36 1.430(12) . ?
C36 N12 1.137(11) . ?
C37 O9 1.22(3) . ?
C37 H13 0.9600 . ?
C37 H14 0.9600 . ?
C37 H15 0.9600 . ?
Ce1 O1 2.465(6) . ?
Ce1 O3 2.476(6) . ?
Ce1 O6 2.485(7) . ?
Ce1 O2 2.500(7) . ?
Ce1 O4 2.545(8) . ?
Ce1 O5 2.571(7) . ?
Ce1 N5 2.636(7) . ?
Ce1 N6 2.639(7) 2_565 ?
Ce1 N1 2.649(7) . ?
Ce1 H27 2.6414 . ?
N6 Ce1 2.639(7) 2_565 ?
O1 H16 0.8501 . ?
O1 H17 0.8500 . ?
O2 H18 0.8500 . ?
O2 H19 0.8500 . ?
O3 H20 0.8501 . ?
O3 H21 0.8500 . ?
O4 H22 0.8500 . ?
O4 H23 0.8500 . ?
O5 H24 0.8499 . ?
O5 H25 0.8500 . ?
O6 H26 0.8500 . ?
O6 H27 0.8500 . ?
O7 H28 0.8500 . ?
O7 H29 0.8500 . ?
O8 H30 0.8500 . ?
O8 H31 0.8500 . ?
O9 H32 0.8200 . ?
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
O1 H17 N4 0.85 2.08 2.896(11) 161.9 2_666
O2 H18 N8 0.85 2.17 2.960(12) 155.6 2_566
O2 H19 N11 0.85 2.15 2.995(11) 170.0 1_545
O3 H20 N3 0.85 2.37 3.176(12) 158.4 1_454
O3 H21 O9 0.85 1.76 2.609(14) 173.8 1_454
O4 H22 N9 0.85 2.39 2.973(17) 126.6 2_665
O4 H23 O6 0.85 2.46 2.862(13) 109.4 .
O5 H24 O7 0.85 2.37 2.812(10) 112.8 2_665
O5 H25 N12 0.85 2.05 2.850(10) 156.1 2_665
O6 H27 O3 0.85 2.28 2.901(10) 129.9 .
O6 H27 O8 0.85 2.50 2.928(19) 111.7 1_544
O7 H29 N7 0.85 1.87 2.706(10) 168.9 2_666
O8 H31 N10 0.85 2.39 2.890(17) 118.1 1_455
O9 H32 N2 0.82 2.44 3.038(18) 130.7 1_556
