#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/87/2228792.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_2228792
loop_
_publ_author_name
'Gu, Xiaojian'
'Wang, Chiya'
'Hong, Bo'
'Jin, Hongxiao'
_publ_section_title
;
 Bis(2,6-dihydroxybenzoato-κ²O¹,O^1'^)(nitrato-κ²O,O')bis(1,10-phenanthroline-κ²N,N')cerium(III)
;
_journal_coeditor_code           KJ2166
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m6
_journal_page_last               m7
_journal_paper_doi               10.1107/S1600536810049755
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Ce (C7 H8 O3)2 (N O3) (C12 H8 N2)2]'
_chemical_formula_moiety         'C38 H26 Ce N5 O11'
_chemical_formula_sum            'C38 H26 Ce N5 O11'
_chemical_formula_weight         868.76
_chemical_name_systematic
;
Bis(2,6-dihydroxybenzoato-κ²O¹,O^1'^)(nitrato-
κ²O,O')bis(1,10-phenanthroline-
κ²N,N')cerium(III)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 128.062(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.2937(2)
_cell_length_b                   26.7878(3)
_cell_length_c                   14.4056(4)
_cell_measurement_reflns_used    7834
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      67.4531
_cell_measurement_theta_min      3.2967
_cell_volume                     3431.38(15)
_computing_cell_refinement
;
CrysAlis PRO CCD (Oxford Diffraction, 2006)
;
_computing_data_collection
;
CrysAlis PRO CCD (Oxford Diffraction, 2006)
;
_computing_data_reduction
;
CrysAlis PRO RED (Oxford Diffraction, 2006)
;
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997) and DIAMOND (Brandenburg &
Berndt, 1999)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 15.9149
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Oxford Diffraction Gemini S Ultra'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_sigmaI/netI    0.0497
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11880
_diffrn_reflns_theta_full        67.61
_diffrn_reflns_theta_max         67.61
_diffrn_reflns_theta_min         3.30
_exptl_absorpt_coefficient_mu    10.881
_exptl_absorpt_correction_T_max  0.1284
_exptl_absorpt_correction_T_min  0.0976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(ABSPACK in CrysAlis PRO RED; Oxford Diffraction, 2006)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1740
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.32
_refine_diff_density_max         1.598
_refine_diff_density_min         -2.342
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         6060
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0429
_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/[σ²(Fo²)+(0.0672P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1057
_refine_ls_wR_factor_ref         0.1079
_reflns_number_gt                5705
_reflns_number_total             6060
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            kj2166.cif
_cod_data_source_block           I
_cod_original_cell_volume        3431.38(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2228792
_cod_database_fobs_code          2228792
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce Ce1 0.06777(2) 0.860990(6) 0.281182(15) 0.02790(10) Uani d . 1 . .
O O1 0.1127(3) 0.91826(10) 0.4477(2) 0.0425(6) Uani d . 1 . .
O O2 0.1553(3) 0.83834(11) 0.4866(2) 0.0433(6) Uani d . 1 . .
O O3 0.1667(6) 0.97993(13) 0.6076(3) 0.0836(14) Uani d . 1 . .
H H27 0.1539 0.9716 0.5472 0.125 Uiso d R 1 . .
O O4 0.2409(4) 0.80338(11) 0.6866(3) 0.0577(8) Uani d . 1 . .
H H31 0.2097 0.8022 0.6180 0.087 Uiso d R 1 . .
O O5 0.3411(3) 0.89154(12) 0.4052(3) 0.0522(7) Uani d . 1 . .
O O6 0.3093(3) 0.81036(10) 0.3702(3) 0.0423(6) Uani d . 1 . .
O O7 0.5838(4) 0.93411(14) 0.4708(4) 0.0707(10) Uani d . 1 . .
H H34 0.4990 0.9315 0.4516 0.106 Uiso d R 1 . .
O O8 0.5206(3) 0.75680(11) 0.4002(3) 0.0509(7) Uani d . 1 . .
H H38 0.4367 0.7631 0.3803 0.076 Uiso d R 1 . .
O O9 0.0371(3) 0.79921(10) 0.1255(2) 0.0446(6) Uani d . 1 . .
O O10 0.1491(4) 0.86854(12) 0.1482(3) 0.0517(8) Uani d . 1 . .
O O11 0.1299(5) 0.8118(2) 0.0329(3) 0.0872(14) Uani d . 1 . .
N N1 -0.1724(3) 0.88310(11) 0.0578(3) 0.0342(6) Uani d . 1 . .
N N2 0.0218(4) 0.95609(12) 0.2074(3) 0.0362(6) Uani d . 1 . .
N N3 -0.1909(4) 0.86488(11) 0.2506(3) 0.0354(7) Uani d . 1 . .
N N4 -0.0654(3) 0.77638(11) 0.2624(3) 0.0341(6) Uani d . 1 . .
N N5 0.1050(4) 0.82562(15) 0.1000(3) 0.0447(8) Uani d . 1 . .
C C1 -0.2693(5) 0.84828(16) -0.0142(4) 0.0396(8) Uani d . 1 . .
H H1 -0.2589 0.8167 0.0167 0.048 Uiso calc R 1 . .
C C2 -0.3867(5) 0.85607(16) -0.1341(4) 0.0446(10) Uani d . 1 . .
H H2 -0.4520 0.8303 -0.1813 0.053 Uiso calc R 1 . .
C C3 -0.4029(4) 0.90275(19) -0.1799(4) 0.0471(9) Uani d . 1 . .
H H3A -0.4789 0.9090 -0.2595 0.056 Uiso calc R 1 . .
C C4 -0.3037(4) 0.94091(15) -0.1058(3) 0.0380(8) Uani d . 1 . .
C C5 -0.1891(4) 0.92953(14) 0.0138(3) 0.0321(7) Uani d . 1 . .
C C6 -0.0870(4) 0.96814(13) 0.0922(3) 0.0325(7) Uani d . 1 . .
C C7 -0.1023(5) 1.01658(14) 0.0469(4) 0.0405(8) Uani d . 1 . .
C C8 -0.2192(5) 1.02677(16) -0.0747(4) 0.0476(10) Uani d . 1 . .
H H8A -0.2291 1.0588 -0.1039 0.057 Uiso calc R 1 . .
C C9 -0.3150(5) 0.99073(17) -0.1476(4) 0.0484(10) Uani d . 1 . .
H H9 -0.3902 0.9982 -0.2267 0.058 Uiso calc R 1 . .
C C10 0.0007(5) 1.05311(14) 0.1265(4) 0.0478(10) Uani d . 1 . .
H H10 -0.0055 1.0855 0.1006 0.057 Uiso calc R 1 . .
C C11 0.1098(6) 1.04083(16) 0.2420(4) 0.0528(11) Uani d . 1 . .
H H11 0.1790 1.0646 0.2953 0.063 Uiso calc R 1 . .
C C12 0.1157(5) 0.99191(15) 0.2789(4) 0.0450(9) Uani d . 1 . .
H H12 0.1896 0.9841 0.3579 0.054 Uiso calc R 1 . .
C C13 -0.2486(5) 0.90824(16) 0.2494(4) 0.0463(9) Uani d . 1 . .
H H13 -0.1893 0.9368 0.2743 0.056 Uiso calc R 1 . .
C C14 -0.3965(6) 0.9125(2) 0.2118(4) 0.0578(12) Uani d . 1 . .
H H14 -0.4343 0.9434 0.2113 0.069 Uiso calc R 1 . .
C C15 -0.4844(5) 0.8705(2) 0.1758(4) 0.0572(12) Uani d . 1 . .
H H15 -0.5830 0.8728 0.1493 0.069 Uiso calc R 1 . .
C C16 -0.4252(4) 0.82424(19) 0.1790(3) 0.0449(10) Uani d . 1 . .
C C17 -0.2750(4) 0.82332(15) 0.2188(3) 0.0354(8) Uani d . 1 . .
C C18 -0.2060(4) 0.77609(13) 0.2295(3) 0.0329(7) Uani d . 1 . .
C C19 -0.2887(5) 0.73159(16) 0.2044(3) 0.0420(9) Uani d . 1 . .
C C20 -0.4416(5) 0.7343(2) 0.1603(4) 0.0522(11) Uani d . 1 . .
H H20 -0.4970 0.7050 0.1401 0.063 Uiso calc R 1 . .
C C21 -0.5061(5) 0.7781(2) 0.1478(4) 0.0564(12) Uani d . 1 . .
H H21 -0.6062 0.7788 0.1181 0.068 Uiso calc R 1 . .
C C22 -0.2121(6) 0.68653(15) 0.2236(4) 0.0489(10) Uani d . 1 . .
H H22 -0.2602 0.6562 0.2109 0.059 Uiso calc R 1 . .
C C23 -0.0695(5) 0.68692(15) 0.2604(4) 0.0469(10) Uani d . 1 . .
H H23 -0.0184 0.6572 0.2746 0.056 Uiso calc R 1 . .
C C24 0.0003(5) 0.73284(15) 0.2768(4) 0.0422(8) Uani d . 1 . .
H H24 0.0968 0.7329 0.2987 0.051 Uiso calc R 1 . .
C C25 0.1543(4) 0.88195(14) 0.5192(3) 0.0353(8) Uani d . 1 . .
C C26 0.2017(4) 0.89119(15) 0.6388(3) 0.0340(7) Uani d . 1 . .
C C27 0.2065(5) 0.93979(17) 0.6772(4) 0.0492(10) Uani d . 1 . .
C C28 0.2552(7) 0.9477(2) 0.7912(4) 0.0652(14) Uani d . 1 . .
H H28 0.2598 0.9800 0.8172 0.078 Uiso calc R 1 . .
C C29 0.2965(6) 0.9078(2) 0.8657(4) 0.0611(13) Uani d . 1 . .
H H29 0.3291 0.9135 0.9419 0.073 Uiso calc R 1 . .
C C30 0.2907(6) 0.86001(18) 0.8302(4) 0.0513(12) Uani d . 1 . .
H H30 0.3188 0.8336 0.8819 0.062 Uiso calc R 1 . .
C C31 0.2426(4) 0.85087(16) 0.7164(4) 0.0408(8) Uani d . 1 . .
C C32 0.3909(4) 0.84926(16) 0.4017(3) 0.0384(8) Uani d . 1 . .
C C33 0.5425(4) 0.84581(16) 0.4348(3) 0.0379(8) Uani d . 1 . .
C C34 0.6332(5) 0.88857(18) 0.4675(4) 0.0475(9) Uani d . 1 . .
C C35 0.7760(5) 0.8846(2) 0.4980(4) 0.0577(12) Uani d . 1 . .
H H35 0.8362 0.9128 0.5208 0.069 Uiso calc R 1 . .
C C36 0.8279(5) 0.8391(2) 0.4945(4) 0.0568(12) Uani d . 1 . .
H H36 0.9235 0.8369 0.5149 0.068 Uiso calc R 1 . .
C C37 0.7431(4) 0.7963(2) 0.4617(3) 0.0480(10) Uani d . 1 . .
H H37 0.7809 0.7658 0.4595 0.058 Uiso calc R 1 . .
C C38 0.6000(4) 0.79916(16) 0.4319(3) 0.0396(8) Uani d . 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Ce Ce -1.8482 9.6596 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 Ce1 O5 . . 80.14(10) ?
O2 Ce1 O6 . . 76.28(9) ?
O5 Ce1 O6 . . 50.97(9) ?
O2 Ce1 O10 . . 144.69(11) ?
O5 Ce1 O10 . . 70.60(11) ?
O6 Ce1 O10 . . 70.09(10) ?
O2 Ce1 O1 . . 50.12(8) ?
O5 Ce1 O1 . . 72.83(10) ?
O6 Ce1 O1 . . 107.76(9) ?
O10 Ce1 O1 . . 132.36(10) ?
O2 Ce1 O9 . . 126.35(9) ?
O5 Ce1 O9 . . 105.27(9) ?
O6 Ce1 O9 . . 68.60(9) ?
O10 Ce1 O9 . . 48.70(10) ?
O1 Ce1 O9 . . 175.99(9) yes
O2 Ce1 N4 . . 72.73(9) ?
O5 Ce1 N4 . . 135.20(10) ?
O6 Ce1 N4 . . 87.74(9) ?
O10 Ce1 N4 . . 115.47(10) ?
O1 Ce1 N4 . . 111.91(9) ?
O9 Ce1 N4 . . 66.78(9) ?
O2 Ce1 N3 . . 78.62(10) ?
O5 Ce1 N3 . . 145.58(10) ?
O6 Ce1 N3 . . 144.88(9) ?
O10 Ce1 N3 . . 136.36(11) ?
O1 Ce1 N3 . . 72.76(10) ?
O9 Ce1 N3 . . 109.12(9) ?
N4 Ce1 N3 . . 61.39(9) ?
O2 Ce1 N2 . . 121.83(9) ?
O5 Ce1 N2 . . 80.15(10) ?
O6 Ce1 N2 . . 125.77(9) ?
O10 Ce1 N2 . . 72.76(10) ?
O1 Ce1 N2 . . 71.80(8) ?
O9 Ce1 N2 . . 111.56(9) ?
N4 Ce1 N2 . . 144.60(10) ?
N3 Ce1 N2 . . 88.45(9) ?
O2 Ce1 N1 . . 145.18(9) ?
O5 Ce1 N1 . . 130.72(10) ?
O6 Ce1 N1 . . 133.38(9) ?
O10 Ce1 N1 . . 69.85(10) ?
O1 Ce1 N1 . . 116.60(9) ?
O9 Ce1 N1 . . 67.35(9) ?
N4 Ce1 N1 . . 88.63(9) ?
N3 Ce1 N1 . . 66.60(9) ?
N2 Ce1 N1 . . 60.89(9) ?
C25 O1 Ce1 . . 93.4(2) ?
C25 O2 Ce1 . . 97.2(2) ?
C27 O3 H27 . . 109.4 ?
C31 O4 H31 . . 109.5 ?
C32 O5 Ce1 . . 93.4(2) ?
C32 O6 Ce1 . . 93.3(2) ?
C34 O7 H34 . . 109.5 ?
C38 O8 H38 . . 109.3 ?
N5 O9 Ce1 . . 96.4(2) ?
N5 O10 Ce1 . . 97.8(2) ?
C1 N1 C5 . . 118.2(3) ?
C1 N1 Ce1 . . 121.2(3) ?
C5 N1 Ce1 . . 120.4(2) ?
C12 N2 C6 . . 117.6(3) ?
C12 N2 Ce1 . . 120.8(3) ?
C6 N2 Ce1 . . 121.1(2) ?
C13 N3 C17 . . 118.8(4) ?
C13 N3 Ce1 . . 120.9(3) ?
C17 N3 Ce1 . . 119.5(2) ?
C24 N4 C18 . . 118.3(3) ?
C24 N4 Ce1 . . 120.6(3) ?
C18 N4 Ce1 . . 120.9(2) ?
O11 N5 O9 . . 122.8(4) ?
O11 N5 O10 . . 120.2(4) ?
O9 N5 O10 . . 117.0(3) ?
N1 C1 C2 . . 124.0(4) ?
N1 C1 H1 . . 118.0 ?
C2 C1 H1 . . 118.0 ?
C3 C2 C1 . . 118.2(4) ?
C3 C2 H2 . . 120.9 ?
C1 C2 H2 . . 120.9 ?
C2 C3 C4 . . 119.4(4) ?
C2 C3 H3A . . 120.3 ?
C4 C3 H3A . . 120.3 ?
C3 C4 C5 . . 118.3(4) ?
C3 C4 C9 . . 122.3(4) ?
C5 C4 C9 . . 119.4(4) ?
N1 C5 C4 . . 121.9(4) ?
N1 C5 C6 . . 118.7(3) ?
C4 C5 C6 . . 119.5(3) ?
N2 C6 C7 . . 122.8(4) ?
N2 C6 C5 . . 118.1(3) ?
C7 C6 C5 . . 119.1(3) ?
C10 C7 C6 . . 117.2(4) ?
C10 C7 C8 . . 122.8(4) ?
C6 C7 C8 . . 120.0(4) ?
C9 C8 C7 . . 120.8(4) ?
C9 C8 H8A . . 119.6 ?
C7 C8 H8A . . 119.6 ?
C8 C9 C4 . . 121.3(4) ?
C8 C9 H9 . . 119.4 ?
C4 C9 H9 . . 119.4 ?
C11 C10 C7 . . 119.8(4) ?
C11 C10 H10 . . 120.1 ?
C7 C10 H10 . . 120.1 ?
C10 C11 C12 . . 118.9(4) ?
C10 C11 H11 . . 120.5 ?
C12 C11 H11 . . 120.5 ?
N2 C12 C11 . . 123.7(4) ?
N2 C12 H12 . . 118.2 ?
C11 C12 H12 . . 118.2 ?
N3 C13 C14 . . 122.2(4) ?
N3 C13 H13 . . 118.9 ?
C14 C13 H13 . . 118.9 ?
C15 C14 C13 . . 119.2(4) ?
C15 C14 H14 . . 120.4 ?
C13 C14 H14 . . 120.4 ?
C14 C15 C16 . . 119.7(4) ?
C14 C15 H15 . . 120.2 ?
C16 C15 H15 . . 120.2 ?
C15 C16 C17 . . 117.3(4) ?
C15 C16 C21 . . 123.7(4) ?
C17 C16 C21 . . 119.0(4) ?
N3 C17 C16 . . 122.7(4) ?
N3 C17 C18 . . 117.9(3) ?
C16 C17 C18 . . 119.4(4) ?
N4 C18 C19 . . 122.8(4) ?
N4 C18 C17 . . 118.2(3) ?
C19 C18 C17 . . 118.9(3) ?
C22 C19 C18 . . 116.3(4) ?
C22 C19 C20 . . 123.9(4) ?
C18 C19 C20 . . 119.8(4) ?
C21 C20 C19 . . 120.9(4) ?
C21 C20 H20 . . 119.5 ?
C19 C20 H20 . . 119.5 ?
C20 C21 C16 . . 121.8(4) ?
C20 C21 H21 . . 119.1 ?
C16 C21 H21 . . 119.1 ?
C23 C22 C19 . . 120.6(4) ?
C23 C22 H22 . . 119.7 ?
C19 C22 H22 . . 119.7 ?
C22 C23 C24 . . 118.9(4) ?
C22 C23 H23 . . 120.5 ?
C24 C23 H23 . . 120.5 ?
N4 C24 C23 . . 122.9(4) ?
N4 C24 H24 . . 118.5 ?
C23 C24 H24 . . 118.5 ?
O2 C25 O1 . . 119.3(3) ?
O2 C25 C26 . . 120.6(4) ?
O1 C25 C26 . . 120.1(3) ?
C27 C26 C31 . . 118.9(3) ?
C27 C26 C25 . . 120.9(4) ?
C31 C26 C25 . . 120.2(4) ?
O3 C27 C28 . . 117.8(4) ?
O3 C27 C26 . . 122.3(4) ?
C28 C27 C26 . . 119.9(4) ?
C29 C28 C27 . . 120.0(5) ?
C29 C28 H28 . . 120.0 ?
C27 C28 H28 . . 120.0 ?
C30 C29 C28 . . 121.4(4) ?
C30 C29 H29 . . 119.3 ?
C28 C29 H29 . . 119.3 ?
C29 C30 C31 . . 119.9(4) ?
C29 C30 H30 . . 120.0 ?
C31 C30 H30 . . 120.0 ?
O4 C31 C30 . . 117.5(4) ?
O4 C31 C26 . . 122.6(4) ?
C30 C31 C26 . . 119.8(4) ?
O6 C32 O5 . . 119.9(4) ?
O6 C32 C33 . . 120.4(4) ?
O5 C32 C33 . . 119.7(4) ?
C34 C33 C38 . . 118.2(4) ?
C34 C33 C32 . . 121.2(4) ?
C38 C33 C32 . . 120.5(4) ?
O7 C34 C35 . . 118.7(4) ?
O7 C34 C33 . . 120.9(4) ?
C35 C34 C33 . . 120.4(5) ?
C36 C35 C34 . . 119.8(5) ?
C36 C35 H35 . . 120.1 ?
C34 C35 H35 . . 120.1 ?
C35 C36 C37 . . 122.2(4) ?
C35 C36 H36 . . 118.9 ?
C37 C36 H36 . . 118.9 ?
C36 C37 C38 . . 119.2(5) ?
C36 C37 H37 . . 120.4 ?
C38 C37 H37 . . 120.4 ?
O8 C38 C37 . . 117.6(4) ?
O8 C38 C33 . . 122.2(3) ?
C37 C38 C33 . . 120.2(4) ?
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 O2 . 2.549(3) yes
Ce1 O5 . 2.567(3) yes
Ce1 O6 . 2.572(3) yes
Ce1 O10 . 2.593(3) yes
Ce1 O1 . 2.620(3) yes
Ce1 O9 . 2.633(3) yes
Ce1 N4 . 2.640(3) yes
Ce1 N3 . 2.674(3) yes
Ce1 N2 . 2.685(3) yes
Ce1 N1 . 2.702(3) yes
O1 C25 . 1.277(5) ?
O2 C25 . 1.261(5) ?
O3 C27 . 1.345(6) ?
O3 H27 . 0.8204 ?
O4 C31 . 1.339(5) ?
O4 H31 . 0.8200 ?
O5 C32 . 1.279(5) ?
O6 C32 . 1.275(5) ?
O7 C34 . 1.354(6) ?
O7 H34 . 0.8196 ?
O8 C38 . 1.340(5) ?
O8 H38 . 0.8207 ?
O9 N5 . 1.253(5) ?
O10 N5 . 1.275(5) ?
O11 N5 . 1.218(5) ?
N1 C1 . 1.320(5) ?
N1 C5 . 1.355(5) ?
N2 C12 . 1.326(5) ?
N2 C6 . 1.362(5) ?
N3 C13 . 1.327(5) ?
N3 C17 . 1.347(5) ?
N4 C24 . 1.328(5) ?
N4 C18 . 1.349(5) ?
C1 C2 . 1.400(6) ?
C1 H1 . 0.9300 ?
C2 C3 . 1.373(6) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.402(6) ?
C3 H3A . 0.9300 ?
C4 C5 . 1.409(5) ?
C4 C9 . 1.437(6) ?
C5 C6 . 1.439(5) ?
C6 C7 . 1.414(5) ?
C7 C10 . 1.408(6) ?
C7 C8 . 1.426(6) ?
C8 C9 . 1.344(7) ?
C8 H8A . 0.9300 ?
C9 H9 . 0.9300 ?
C10 C11 . 1.366(7) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.400(6) ?
C11 H11 . 0.9300 ?
C12 H12 . 0.9300 ?
C13 C14 . 1.407(6) ?
C13 H13 . 0.9300 ?
C14 C15 . 1.375(8) ?
C14 H14 . 0.9300 ?
C15 C16 . 1.394(7) ?
C15 H15 . 0.9300 ?
C16 C17 . 1.417(5) ?
C16 C21 . 1.434(7) ?
C17 C18 . 1.443(5) ?
C18 C19 . 1.417(5) ?
C19 C22 . 1.409(6) ?
C19 C20 . 1.428(6) ?
C20 C21 . 1.335(8) ?
C20 H20 . 0.9300 ?
C21 H21 . 0.9300 ?
C22 C23 . 1.350(7) ?
C22 H22 . 0.9300 ?
C23 C24 . 1.400(6) ?
C23 H23 . 0.9300 ?
C24 H24 . 0.9300 ?
C25 C26 . 1.476(5) ?
C26 C27 . 1.402(6) ?
C26 C31 . 1.412(6) ?
C27 C28 . 1.390(6) ?
C28 C29 . 1.376(8) ?
C28 H28 . 0.9300 ?
C29 C30 . 1.366(7) ?
C29 H29 . 0.9300 ?
C30 C31 . 1.394(6) ?
C30 H30 . 0.9300 ?
C32 C33 . 1.470(5) ?
C33 C34 . 1.410(6) ?
C33 C38 . 1.421(6) ?
C34 C35 . 1.390(6) ?
C35 C36 . 1.367(8) ?
C35 H35 . 0.9300 ?
C36 C37 . 1.377(7) ?
C36 H36 . 0.9300 ?
C37 C38 . 1.395(6) ?
C37 H37 . 0.9300 ?
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
O8 H38 O6 . 0.82 1.85 2.582(4) 147.2
O7 H34 O5 . 0.82 1.82 2.552(4) 148.3
O4 H31 O2 . 0.82 1.86 2.584(4) 146.4
O3 H27 O1 . 0.82 1.87 2.583(4) 145.1
