#------------------------------------------------------------------------------
#$Date: 2008-04-03 11:11:48 +0100 (Thu, 03 Apr 2008) $
#$Revision: 326 $
#$URL: svn://www.crystallography.net/cod/cif/2/2214261.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2214261
loop_
_publ_author_name
'H. Zhong'
'X.-M. Yang'
'Q.-Y. Luo'
'Y.-P. Xu'
_publ_section_title
;
(1,10-Phenanthroline)tris(phenoxyacetato)cerium(III)
;
_journal_coeditor_code           HK2271
_journal_issue                   7
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              m1885
_journal_page_last               m1886
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ce (C8 H7 O3)3 (C12 H8 N2)]'
_chemical_formula_moiety         ' C36 H29 Ce N2 O9'
_chemical_formula_sum            'C36 H29 Ce N2 O9'
_chemical_formula_weight         773.73
_chemical_name_systematic
;
(1,10-Phenanthroline)tris(phenoxyacetato)cerium(III)
;
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 21/n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 106.982(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.025(3)
_cell_length_b                   8.621(3)
_cell_length_c                   20.7996(18)
_cell_measurement_reflns_used    9077
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.948
_cell_measurement_theta_min      2.504
_cell_volume                     3434.4(13)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Siemens, 1996)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0406
_diffrn_reflns_av_sigmaI/netI    0.0427
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            25231
_diffrn_reflns_theta_full        26.25
_diffrn_reflns_theta_max         26.25
_diffrn_reflns_theta_min         2.05
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.382
_exptl_absorpt_correction_T_max  0.8963
_exptl_absorpt_correction_T_min  0.6607
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plane
_exptl_crystal_F_000             1556
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.053
_refine_diff_density_min         -0.637
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         6830
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0372
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0504P)^2^+0.9312P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0892
_refine_ls_wR_factor_ref         0.0956
_reflns_number_gt                4757
_reflns_number_total             6830
_reflns_threshold_expression     I>2\s(I)
_[local]_cod_data_source_file    hk2271.cif
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_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_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Ce Ce1 0.931203(11) 0.19065(2) 0.964289(10) 0.03957(9) Uani d . 1
O O1 0.97059(14) 0.0603(3) 0.87482(12) 0.0514(7) Uani d . 1
O O2 1.06696(14) -0.0829(3) 0.92162(13) 0.0542(7) Uani d . 1
O O3 1.11835(16) -0.0165(4) 0.82198(15) 0.0722(9) Uani d . 1
O O4 0.94003(14) 0.4207(3) 1.03410(13) 0.0517(7) Uani d . 1
O O5 1.00789(16) 0.6128(4) 1.09098(13) 0.0615(8) Uani d . 1
O O6 0.98699(16) 0.5277(4) 1.20628(14) 0.0664(9) Uani d . 1
O O7 0.84635(13) -0.0360(3) 0.91881(13) 0.0484(7) Uani d . 1
O O8 0.94656(13) -0.1381(4) 0.97709(13) 0.0539(7) Uani d . 1
O O9 0.78450(16) -0.3263(3) 0.89803(17) 0.0674(9) Uani d . 1
N N1 0.79695(18) 0.2345(4) 0.96673(17) 0.0517(8) Uani d . 1
N N2 0.83406(19) 0.3068(4) 0.85441(16) 0.0518(8) Uani d . 1
C C1 0.7781(2) 0.1921(6) 1.0201(2) 0.0673(13) Uani d . 1
H H1 0.8127 0.1692 1.0597 0.081 Uiso calc R 1
C C2 0.7093(3) 0.1807(7) 1.0190(3) 0.0878(18) Uani d . 1
H H2 0.6978 0.1512 1.0575 0.105 Uiso calc R 1
C C3 0.6582(3) 0.2128(8) 0.9614(4) 0.098(2) Uani d . 1
H H3 0.6117 0.2038 0.9604 0.118 Uiso calc R 1
C C4 0.6745(3) 0.2587(7) 0.9042(3) 0.0791(16) Uani d . 1
C C5 0.7460(2) 0.2674(5) 0.9088(2) 0.0559(11) Uani d . 1
C C6 0.6231(3) 0.2973(9) 0.8401(4) 0.114(3) Uani d . 1
H H6 0.5758 0.2884 0.8362 0.137 Uiso calc R 1
C C7 0.6423(3) 0.3445(8) 0.7876(4) 0.108(2) Uani d . 1
H H7 0.6083 0.3716 0.7481 0.129 Uiso calc R 1
C C8 0.7134(3) 0.3544(6) 0.7903(3) 0.0746(15) Uani d . 1
C C9 0.7660(2) 0.3100(5) 0.8505(2) 0.0554(11) Uani d . 1
C C10 0.7356(4) 0.4032(7) 0.7366(3) 0.0911(19) Uani d . 1
H H10 0.7031 0.4376 0.6974 0.109 Uiso calc R 1
C C11 0.8036(4) 0.4012(6) 0.7406(2) 0.0845(17) Uani d . 1
H H11 0.8185 0.4336 0.7045 0.101 Uiso calc R 1
C C12 0.8526(3) 0.3490(5) 0.8009(2) 0.0673(13) Uani d . 1
H H12 0.8995 0.3444 0.8029 0.081 Uiso calc R 1
C C13 1.0286(2) 0.0033(5) 0.87711(19) 0.0461(9) Uani d . 1
C C14 1.0525(2) 0.0507(6) 0.8173(2) 0.0595(11) Uani d . 1
H H14A 1.0186 0.0170 0.7762 0.071 Uiso calc R 1
H H14B 1.0560 0.1628 0.8160 0.071 Uiso calc R 1
C C15 1.1457(3) 0.0145(6) 0.7703(2) 0.0669(13) Uani d . 1
C C16 1.2079(3) -0.0558(7) 0.7766(3) 0.0857(16) Uani d . 1
H H16 1.2287 -0.1170 0.8139 0.103 Uiso calc R 1
C C17 1.2400(3) -0.0351(8) 0.7265(4) 0.101(2) Uani d . 1
H H17 1.2827 -0.0825 0.7302 0.121 Uiso calc R 1
C C18 1.2095(4) 0.0542(8) 0.6720(4) 0.108(2) Uani d . 1
H H18 1.2313 0.0664 0.6385 0.130 Uiso calc R 1
C C19 1.1485(4) 0.1246(9) 0.6661(3) 0.111(2) Uani d . 1
H H19 1.1284 0.1861 0.6288 0.134 Uiso calc R 1
C C20 1.1150(3) 0.1063(7) 0.7157(3) 0.0886(17) Uani d . 1
H H20 1.0726 0.1552 0.7118 0.106 Uiso calc R 1
C C21 0.9692(2) 0.4991(5) 1.0864(2) 0.0475(10) Uani d . 1
C C22 0.9489(2) 0.4458(6) 1.14737(19) 0.0601(12) Uani d . 1
H H22A 0.8993 0.4625 1.1398 0.072 Uiso calc R 1
H H22B 0.9580 0.3355 1.1540 0.072 Uiso calc R 1
C C23 0.9747(2) 0.4888(5) 1.2656(2) 0.0587(11) Uani d . 1
C C24 0.9277(3) 0.3799(7) 1.2718(2) 0.0784(15) Uani d . 1
H H24 0.9015 0.3252 1.2344 0.094 Uiso calc R 1
C C25 0.9196(4) 0.3521(9) 1.3346(3) 0.111(2) Uani d . 1
H H25 0.8883 0.2765 1.3395 0.133 Uiso calc R 1
C C26 0.9567(4) 0.4338(9) 1.3896(3) 0.108(2) Uani d . 1
H H26 0.9495 0.4161 1.4311 0.130 Uiso calc R 1
C C27 1.0044(3) 0.5416(8) 1.3836(2) 0.0950(19) Uani d . 1
H H27 1.0303 0.5960 1.4212 0.114 Uiso calc R 1
C C28 1.0143(3) 0.5699(6) 1.3219(2) 0.0759(14) Uani d . 1
H H28 1.0471 0.6426 1.3177 0.091 Uiso calc R 1
C C29 0.8842(2) -0.1510(5) 0.93922(19) 0.0477(10) Uani d . 1
C C30 0.8575(2) -0.3145(5) 0.9190(2) 0.0590(11) Uani d . 1
H H30A 0.8753 -0.3495 0.8829 0.071 Uiso calc R 1
H H30B 0.8758 -0.3833 0.9570 0.071 Uiso calc R 1
C C31 0.7518(5) -0.3130(8) 0.9450(5) 0.1312(13) Uani d D 1
C C32 0.7848(5) -0.2768(8) 1.0119(5) 0.1312(13) Uani d D 1
H H32 0.8328 -0.2609 1.0272 0.157 Uiso calc R 1
C C33 0.7427(5) -0.2649(8) 1.0558(5) 0.1312(13) Uani d D 1
H H33 0.7622 -0.2401 1.1009 0.157 Uiso calc R 1
C C34 0.6743(5) -0.2903(8) 1.0306(5) 0.1312(13) Uani d D 1
H H34 0.6469 -0.2782 1.0595 0.157 Uiso calc R 1
C C35 0.6404(5) -0.3336(8) 0.9644(5) 0.1312(13) Uani d D 1
H H35 0.5931 -0.3583 0.9505 0.157 Uiso calc R 1
C C36 0.6803(5) -0.3377(8) 0.9211(5) 0.1312(13) Uani d D 1
H H36 0.6595 -0.3571 0.8757 0.157 Uiso calc R 1
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ce1 0.04539(14) 0.03484(14) 0.03388(13) -0.00163(10) 0.00435(8) 0.00054(10)
O1 0.0596(17) 0.0523(18) 0.0422(15) 0.0084(15) 0.0146(13) 0.0023(13)
O2 0.0639(18) 0.0546(18) 0.0449(16) 0.0080(15) 0.0172(13) 0.0113(14)
O3 0.071(2) 0.092(3) 0.062(2) 0.0188(18) 0.0316(16) 0.0227(17)
O4 0.0723(18) 0.0382(16) 0.0431(15) -0.0063(14) 0.0144(13) -0.0054(13)
O5 0.089(2) 0.0535(19) 0.0424(16) -0.0279(18) 0.0192(15) -0.0023(14)
O6 0.092(2) 0.067(2) 0.0412(16) -0.0285(17) 0.0206(15) -0.0070(14)
O7 0.0482(15) 0.0386(16) 0.0506(16) 0.0005(13) 0.0023(12) -0.0032(12)
O8 0.0476(16) 0.0585(18) 0.0468(16) -0.0039(13) 0.0000(13) 0.0076(13)
O9 0.062(2) 0.051(2) 0.076(2) -0.0144(15) -0.0017(16) -0.0073(16)
N1 0.051(2) 0.047(2) 0.050(2) 0.0040(16) 0.0040(16) -0.0077(16)
N2 0.065(2) 0.041(2) 0.0407(19) 0.0030(17) 0.0008(16) 0.0005(15)
C1 0.061(3) 0.082(4) 0.058(3) 0.008(3) 0.017(2) -0.002(3)
C2 0.060(3) 0.125(5) 0.084(4) 0.005(3) 0.029(3) -0.014(4)
C3 0.052(3) 0.119(6) 0.120(6) -0.003(3) 0.020(3) -0.018(4)
C4 0.052(3) 0.092(4) 0.078(4) 0.007(3) -0.005(3) -0.020(3)
C5 0.052(3) 0.043(3) 0.064(3) 0.006(2) 0.004(2) -0.011(2)
C6 0.062(4) 0.147(7) 0.109(6) 0.015(4) -0.013(4) -0.029(5)
C7 0.079(4) 0.119(6) 0.089(5) 0.038(4) -0.031(4) -0.018(4)
C8 0.078(4) 0.067(3) 0.056(3) 0.018(3) -0.016(3) -0.010(2)
C9 0.061(3) 0.039(2) 0.049(2) 0.005(2) -0.011(2) -0.005(2)
C10 0.117(5) 0.076(4) 0.051(3) 0.019(4) -0.021(3) 0.001(3)
C11 0.122(5) 0.076(4) 0.042(3) -0.001(4) 0.002(3) 0.011(3)
C12 0.086(3) 0.058(3) 0.049(3) -0.003(3) 0.006(2) 0.008(2)
C13 0.059(3) 0.038(2) 0.040(2) -0.005(2) 0.0124(19) -0.0020(18)
C14 0.067(3) 0.062(3) 0.052(3) 0.006(2) 0.021(2) 0.012(2)
C15 0.074(3) 0.073(3) 0.064(3) -0.006(3) 0.036(3) 0.000(3)
C16 0.083(4) 0.107(5) 0.079(4) 0.002(3) 0.041(3) 0.000(3)
C17 0.095(4) 0.108(5) 0.121(5) -0.007(4) 0.066(4) -0.010(4)
C18 0.143(6) 0.090(5) 0.126(6) -0.016(5) 0.095(5) -0.001(4)
C19 0.155(6) 0.108(5) 0.097(5) 0.014(5) 0.080(5) 0.032(4)
C20 0.105(4) 0.098(4) 0.081(4) 0.009(4) 0.055(3) 0.026(3)
C21 0.062(3) 0.038(2) 0.042(2) -0.002(2) 0.0134(19) 0.0013(18)
C22 0.078(3) 0.058(3) 0.046(2) -0.020(2) 0.020(2) -0.005(2)
C23 0.075(3) 0.060(3) 0.041(2) -0.003(2) 0.017(2) 0.003(2)
C24 0.084(4) 0.096(4) 0.058(3) -0.034(3) 0.026(3) -0.003(3)
C25 0.130(5) 0.146(6) 0.069(4) -0.061(5) 0.047(4) -0.003(4)
C26 0.133(5) 0.147(6) 0.055(3) -0.028(5) 0.042(4) 0.010(4)
C27 0.121(5) 0.114(5) 0.044(3) -0.021(4) 0.014(3) -0.010(3)
C28 0.091(4) 0.081(4) 0.053(3) -0.022(3) 0.017(2) -0.010(3)
C29 0.051(2) 0.053(3) 0.035(2) -0.004(2) 0.0068(17) -0.0030(18)
C30 0.064(3) 0.048(3) 0.058(3) 0.003(2) 0.008(2) -0.006(2)
C31 0.143(3) 0.099(2) 0.177(4) 0.016(2) 0.086(3) 0.030(3)
C32 0.143(3) 0.099(2) 0.177(4) 0.016(2) 0.086(3) 0.030(3)
C33 0.143(3) 0.099(2) 0.177(4) 0.016(2) 0.086(3) 0.030(3)
C34 0.143(3) 0.099(2) 0.177(4) 0.016(2) 0.086(3) 0.030(3)
C35 0.143(3) 0.099(2) 0.177(4) 0.016(2) 0.086(3) 0.030(3)
C36 0.143(3) 0.099(2) 0.177(4) 0.016(2) 0.086(3) 0.030(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ce1 O1 . 2.491(3) yes
Ce1 O4 . 2.434(3) yes
Ce1 O7 . 2.581(3) yes
Ce1 O8 . 2.855(3) yes
Ce1 N1 . 2.730(3) yes
Ce1 N2 . 2.723(3) yes
Ce1 O8 3_757 2.437(3) ?
Ce1 O2 3_757 2.538(3) ?
Ce1 O5 3_767 2.549(3) ?
O1 C13 . 1.250(5) ?
O2 C13 . 1.258(4) ?
O2 Ce1 3_757 2.538(3) ?
O3 C15 . 1.368(5) ?
O3 C14 . 1.417(5) ?
O4 C21 . 1.269(5) ?
O5 C21 . 1.236(5) ?
O5 Ce1 3_767 2.549(3) ?
O6 C23 . 1.368(5) ?
O6 C22 . 1.426(5) ?
O7 C29 . 1.245(5) ?
O8 C29 . 1.271(5) ?
O8 Ce1 3_757 2.437(3) ?
O9 C31 . 1.331(9) ?
O9 C30 . 1.401(5) ?
N1 C1 . 1.323(6) ?
N1 C5 . 1.362(5) ?
N2 C12 . 1.322(5) ?
N2 C9 . 1.342(6) ?
C1 C2 . 1.376(7) ?
C1 H1 . 0.9300 ?
C2 C3 . 1.358(8) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.381(8) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.408(7) ?
C4 C6 . 1.465(8) ?
C5 C9 . 1.432(6) ?
C6 C7 . 1.324(9) ?
C6 H6 . 0.9300 ?
C7 C8 . 1.410(9) ?
C7 H7 . 0.9300 ?
C8 C10 . 1.383(8) ?
C8 C9 . 1.432(6) ?
C10 C11 . 1.339(8) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.422(7) ?
C11 H11 . 0.9300 ?
C12 H12 . 0.9300 ?
C13 C14 . 1.513(5) ?
C14 H14A . 0.9700 ?
C14 H14B . 0.9700 ?
C15 C16 . 1.357(7) ?
C15 C20 . 1.373(7) ?
C16 C17 . 1.385(7) ?
C16 H16 . 0.9300 ?
C17 C18 . 1.358(9) ?
C17 H17 . 0.9300 ?
C18 C19 . 1.337(9) ?
C18 H18 . 0.9300 ?
C19 C20 . 1.394(7) ?
C19 H19 . 0.9300 ?
C20 H20 . 0.9300 ?
C21 C22 . 1.512(5) ?
C22 H22A . 0.9700 ?
C22 H22B . 0.9700 ?
C23 C24 . 1.362(6) ?
C23 C28 . 1.394(6) ?
C24 C25 . 1.384(7) ?
C24 H24 . 0.9300 ?
C25 C26 . 1.362(8) ?
C25 H25 . 0.9300 ?
C26 C27 . 1.365(8) ?
C26 H26 . 0.9300 ?
C27 C28 . 1.376(7) ?
C27 H27 . 0.9300 ?
C28 H28 . 0.9300 ?
C29 C30 . 1.523(6) ?
C30 H30A . 0.9700 ?
C30 H30B . 0.9700 ?
C31 C36 . 1.388(11) ?
C31 C32 . 1.390(12) ?
C32 C33 . 1.417(10) ?
C32 H32 . 0.9300 ?
C33 C34 . 1.334(11) ?
C33 H33 . 0.9300 ?
C34 C35 . 1.397(11) ?
C34 H34 . 0.9300 ?
C35 C36 . 1.368(9) ?
C35 H35 . 0.9300 ?
C36 H36 . 0.9300 ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Ce1 O4 . . 146.07(9) yes
O1 Ce1 O7 . . 72.71(9) yes
O1 Ce1 O8 . . 64.70(8) yes
O4 Ce1 O7 . . 139.55(9) yes
O4 Ce1 O8 . . 140.03(8) yes
O7 Ce1 O8 . . 47.47(8) yes
O1 Ce1 N1 . . 127.21(10) yes
O4 Ce1 N1 . . 77.08(10) yes
O7 Ce1 N1 . . 64.23(10) yes
O8 Ce1 N1 . . 102.45(9) yes
O1 Ce1 N2 . . 80.99(10) yes
O4 Ce1 N2 . . 96.35(9) yes
O7 Ce1 N2 . . 74.83(9) yes
O8 Ce1 N2 . . 118.33(9) yes
N1 Ce1 N2 . . 59.91(11) yes
O4 Ce1 O8 . 3_757 88.03(10) ?
O8 Ce1 O1 3_757 . 78.41(9) ?
O4 Ce1 O2 . 3_757 76.22(9) ?
O8 Ce1 O2 3_757 3_757 74.10(9) ?
O1 Ce1 O2 . 3_757 127.72(9) ?
O4 Ce1 O5 . 3_767 76.50(9) ?
O8 Ce1 O5 3_757 3_767 78.82(10) ?
O1 Ce1 O5 . 3_767 70.46(9) ?
O2 Ce1 O5 3_757 3_767 141.86(9) ?
O8 Ce1 O7 3_757 . 120.01(10) ?
O2 Ce1 O7 3_757 . 83.91(9) ?
O5 Ce1 O7 3_767 . 133.50(9) ?
O8 Ce1 N2 3_757 . 148.78(10) ?
O2 Ce1 N2 3_757 . 136.97(10) ?
O5 Ce1 N2 3_767 . 72.28(10) ?
O8 Ce1 N1 3_757 . 150.12(10) ?
O2 Ce1 N1 3_757 . 77.22(10) ?
O5 Ce1 N1 3_767 . 121.32(11) ?
O8 Ce1 O8 3_757 . 72.77(10) ?
O2 Ce1 O8 3_757 . 65.03(9) ?
O5 Ce1 O8 3_767 . 130.48(9) ?
C13 O1 Ce1 . . 130.0(2) ?
C13 O2 Ce1 . 3_757 138.0(3) ?
C15 O3 C14 . . 116.4(3) ?
C21 O4 Ce1 . . 151.7(3) ?
C21 O5 Ce1 . 3_767 149.8(3) ?
C23 O6 C22 . . 117.5(3) ?
C29 O7 Ce1 . . 102.0(2) ?
C29 O8 Ce1 . 3_757 162.7(3) ?
C29 O8 Ce1 . . 88.2(2) ?
Ce1 O8 Ce1 3_757 . 107.23(10) ?
C31 O9 C30 . . 117.2(6) ?
C1 N1 C5 . . 118.4(4) ?
C1 N1 Ce1 . . 120.1(3) ?
C5 N1 Ce1 . . 120.0(3) ?
C12 N2 C9 . . 118.2(4) ?
C12 N2 Ce1 . . 120.0(3) ?
C9 N2 Ce1 . . 121.5(3) ?
N1 C1 C2 . . 122.4(5) ?
N1 C1 H1 . . 118.8 ?
C2 C1 H1 . . 118.8 ?
C3 C2 C1 . . 119.4(5) ?
C3 C2 H2 . . 120.3 ?
C1 C2 H2 . . 120.3 ?
C2 C3 C4 . . 120.9(5) ?
C2 C3 H3 . . 119.6 ?
C4 C3 H3 . . 119.6 ?
C3 C4 C5 . . 116.6(5) ?
C3 C4 C6 . . 124.6(6) ?
C5 C4 C6 . . 118.7(6) ?
N1 C5 C4 . . 122.2(5) ?
N1 C5 C9 . . 118.7(4) ?
C4 C5 C9 . . 119.0(4) ?
C7 C6 C4 . . 121.5(6) ?
C7 C6 H6 . . 119.2 ?
C4 C6 H6 . . 119.2 ?
C6 C7 C8 . . 121.3(6) ?
C6 C7 H7 . . 119.4 ?
C8 C7 H7 . . 119.4 ?
C10 C8 C7 . . 123.0(5) ?
C10 C8 C9 . . 117.3(5) ?
C7 C8 C9 . . 119.7(6) ?
N2 C9 C5 . . 118.3(4) ?
N2 C9 C8 . . 122.2(5) ?
C5 C9 C8 . . 119.5(5) ?
C11 C10 C8 . . 120.4(5) ?
C11 C10 H10 . . 119.8 ?
C8 C10 H10 . . 119.8 ?
C10 C11 C12 . . 119.1(5) ?
C10 C11 H11 . . 120.4 ?
C12 C11 H11 . . 120.4 ?
N2 C12 C11 . . 122.6(5) ?
N2 C12 H12 . . 118.7 ?
C11 C12 H12 . . 118.7 ?
O1 C13 O2 . . 128.4(4) ?
O1 C13 C14 . . 112.1(3) ?
O2 C13 C14 . . 119.5(4) ?
O3 C14 C13 . . 110.2(3) ?
O3 C14 H14A . . 109.6 ?
C13 C14 H14A . . 109.6 ?
O3 C14 H14B . . 109.6 ?
C13 C14 H14B . . 109.6 ?
H14A C14 H14B . . 108.1 ?
C16 C15 O3 . . 113.9(5) ?
C16 C15 C20 . . 121.0(5) ?
O3 C15 C20 . . 125.2(5) ?
C15 C16 C17 . . 119.0(6) ?
C15 C16 H16 . . 120.5 ?
C17 C16 H16 . . 120.5 ?
C18 C17 C16 . . 120.4(6) ?
C18 C17 H17 . . 119.8 ?
C16 C17 H17 . . 119.8 ?
C19 C18 C17 . . 120.6(6) ?
C19 C18 H18 . . 119.7 ?
C17 C18 H18 . . 119.7 ?
C18 C19 C20 . . 120.4(6) ?
C18 C19 H19 . . 119.8 ?
C20 C19 H19 . . 119.8 ?
C15 C20 C19 . . 118.7(6) ?
C15 C20 H20 . . 120.7 ?
C19 C20 H20 . . 120.7 ?
O5 C21 O4 . . 127.6(4) ?
O5 C21 C22 . . 119.5(4) ?
O4 C21 C22 . . 112.8(4) ?
O6 C22 C21 . . 111.3(3) ?
O6 C22 H22A . . 109.4 ?
C21 C22 H22A . . 109.4 ?
O6 C22 H22B . . 109.4 ?
C21 C22 H22B . . 109.4 ?
H22A C22 H22B . . 108.0 ?
C24 C23 O6 . . 124.4(4) ?
C24 C23 C28 . . 120.3(4) ?
O6 C23 C28 . . 115.3(4) ?
C23 C24 C25 . . 118.9(5) ?
C23 C24 H24 . . 120.5 ?
C25 C24 H24 . . 120.5 ?
C26 C25 C24 . . 121.1(6) ?
C26 C25 H25 . . 119.5 ?
C24 C25 H25 . . 119.5 ?
C25 C26 C27 . . 120.0(5) ?
C25 C26 H26 . . 120.0 ?
C27 C26 H26 . . 120.0 ?
C26 C27 C28 . . 120.1(5) ?
C26 C27 H27 . . 120.0 ?
C28 C27 H27 . . 120.0 ?
C27 C28 C23 . . 119.5(5) ?
C27 C28 H28 . . 120.2 ?
C23 C28 H28 . . 120.2 ?
O7 C29 O8 . . 122.1(4) ?
O7 C29 C30 . . 120.9(4) ?
O8 C29 C30 . . 117.0(4) ?
O9 C30 C29 . . 113.8(3) ?
O9 C30 H30A . . 108.8 ?
C29 C30 H30A . . 108.8 ?
O9 C30 H30B . . 108.8 ?
C29 C30 H30B . . 108.8 ?
H30A C30 H30B . . 107.7 ?
O9 C31 C36 . . 113.6(9) ?
O9 C31 C32 . . 124.2(9) ?
C36 C31 C32 . . 122.2(9) ?
C31 C32 C33 . . 117.6(9) ?
C31 C32 H32 . . 121.2 ?
C33 C32 H32 . . 121.2 ?
C34 C33 C32 . . 118.1(9) ?
C34 C33 H33 . . 120.9 ?
C32 C33 H33 . . 120.9 ?
C33 C34 C35 . . 125.4(9) ?
C33 C34 H34 . . 117.3 ?
C35 C34 H34 . . 117.3 ?
C36 C35 C34 . . 116.6(9) ?
C36 C35 H35 . . 121.7 ?
C34 C35 H35 . . 121.7 ?
C35 C36 C31 . . 120.0(10) ?
C35 C36 H36 . . 120.0 ?
C31 C36 H36 . . 120.0 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C10 H10 O7 2_656 0.93 2.34 3.212(6) 156 yes
C30 H30B O4 1_545 0.97 2.42 3.370(5) 165 yes
C12 H12 O5 3_767 0.93 2.46 3.049(6) 121 yes
C1 H1 O2 3_757 0.93 2.44 3.128(6) 131 yes