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#$Date: 2023-01-19 10:51:05 +0200 (Thu, 19 Jan 2023) $
#$Revision: 280437 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/64/8106496.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_8106496
loop_
_publ_author_name
'Zhao, Li-Ting'
'Wei, Ya-Nan'
'Li, Chuan-Bi'
'Song, Xian-Shi'
'Li, Jia-Run'
_publ_section_title
;
 Crystal structure of poly[diaqua-(1,10-phenanthroline-κ2
 N,N′)-(μ2-2,5-dihydroxytere-phthalato)-bis(μ4-2,5-dihydroxyterephthalato)dicerium(III)],
 C24H16CeN2O10
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              241
_journal_page_last               243
_journal_paper_doi               10.1515/ncrs-2016-0223
_journal_volume                  232
_journal_year                    2017
_chemical_formula_moiety         'C24 H16 Ce N2 O10'
_chemical_formula_sum            'C24 H16 Ce N2 O10'
_chemical_formula_weight         632.51
_chemical_name_systematic
;
Crystal structure of poly[diaqua di(1,10-phenanthroline-κ²N,N')
(μ₂-2,5-dihydroxyterephthalato)(di-μ₄-2,5-dihydroxyterephthalato)
dicerium(III)]
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                109.5590(10)
_cell_angle_beta                 92.598(2)
_cell_angle_gamma                95.385(2)
_cell_formula_units_Z            2
_cell_length_a                   9.7971(9)
_cell_length_b                   9.9998(9)
_cell_length_c                   12.2287(12)
_cell_measurement_reflns_used    2752
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.89
_cell_measurement_theta_min      2.85
_cell_volume                     1120.15(18)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0248
_diffrn_reflns_av_sigmaI/netI    0.0490
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6216
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.12
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    2.098
_exptl_absorpt_correction_T_max  0.716
_exptl_absorpt_correction_T_min  0.566
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker; 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.875
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.307
_refine_diff_density_min         -1.196
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         4402
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0346
_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)+(0.0561P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0871
_refine_ls_wR_factor_ref         0.0909
_reflns_number_gt                3945
_reflns_number_total             4402
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            suppl_ncrs-2016-0223_suppl.cif
_cod_data_source_block           z
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8106496
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
Ce Ce 0.68400(2) 0.58477(2) 0.607405(18) 0.02100(9) Uani 1 1 d . . .
C1 C 0.8863(5) 0.9305(5) 0.6930(5) 0.0380(11) Uani 1 1 d . . .
H1 H 0.9023 0.8928 0.6148 0.046 Uiso 1 1 calc R . .
C2 C 0.9566(6) 1.0627(5) 0.7589(5) 0.0512(14) Uani 1 1 d . . .
H2 H 1.0166 1.1121 0.7251 0.061 Uiso 1 1 calc R . .
C3 C 0.9357(7) 1.1177(6) 0.8728(6) 0.0625(17) Uani 1 1 d . . .
H3 H 0.9828 1.2052 0.9186 0.075 Uiso 1 1 calc R . .
C4 C 0.8440(6) 1.0441(6) 0.9221(5) 0.0501(14) Uani 1 1 d . . .
C5 C 0.8174(9) 1.0978(8) 1.0416(6) 0.085(3) Uani 1 1 d . . .
H5 H 0.8641 1.1843 1.0897 0.102 Uiso 1 1 calc R . .
C6 C 0.7261(10) 1.0259(9) 1.0860(5) 0.094(3) Uani 1 1 d . . .
H6 H 0.7132 1.0610 1.1651 0.112 Uiso 1 1 calc R . .
C7 C 0.6478(8) 0.8949(7) 1.0125(5) 0.0660(19) Uani 1 1 d . . .
C8 C 0.5459(10) 0.8216(9) 1.0537(6) 0.099(3) Uani 1 1 d . . .
H8 H 0.5280 0.8563 1.1316 0.119 Uiso 1 1 calc R . .
C9 C 0.4724(9) 0.6993(8) 0.9802(6) 0.084(3) Uani 1 1 d . . .
H9 H 0.4022 0.6511 1.0061 0.101 Uiso 1 1 calc R . .
C10 C 0.5058(6) 0.6493(6) 0.8656(5) 0.0560(16) Uani 1 1 d . . .
H10 H 0.4575 0.5647 0.8159 0.067 Uiso 1 1 calc R . .
C11 C 0.6738(5) 0.8363(5) 0.8950(4) 0.0376(11) Uani 1 1 d . . .
C12 C 0.7743(5) 0.9118(5) 0.8488(4) 0.0356(10) Uani 1 1 d . . .
C13 C 0.4309(4) 0.3173(4) 0.6209(3) 0.0237(8) Uani 1 1 d . . .
C14 C 0.4082(4) 0.1704(4) 0.6271(3) 0.0230(8) Uani 1 1 d . . .
C15 C 0.5160(4) 0.1051(4) 0.6600(3) 0.0243(8) Uani 1 1 d . . .
C16 C 0.4942(4) -0.0392(4) 0.6444(4) 0.0257(9) Uani 1 1 d . . .
H16 H 0.5657 -0.0832 0.6651 0.031 Uiso 1 1 calc R . .
C17 C 0.2815(4) 0.0914(4) 0.5856(4) 0.0279(9) Uani 1 1 d . . .
H17 H 0.2092 0.1365 0.5677 0.034 Uiso 1 1 calc R . .
C18 C 0.2591(4) -0.0529(4) 0.5700(4) 0.0263(9) Uani 1 1 d . . .
C19 C 0.3688(4) -0.1199(4) 0.5990(3) 0.0237(8) Uani 1 1 d . . .
C20 C 0.3550(4) -0.2779(4) 0.5707(4) 0.0255(9) Uani 1 1 d . . .
C21 C 0.9537(5) 0.5004(5) 0.7645(4) 0.0357(11) Uani 1 1 d . . .
C22 C 0.9794(4) 0.4995(5) 0.8857(4) 0.0261(9) Uani 1 1 d . . .
C23 C 0.8744(4) 0.5268(5) 0.9614(4) 0.0303(10) Uani 1 1 d . . .
H23 H 0.7898 0.5448 0.9353 0.036 Uiso 1 1 calc R . .
C24 C 1.1059(4) 0.4724(5) 0.9251(4) 0.0301(9) Uani 1 1 d . . .
N1 N 0.7981(4) 0.8550(4) 0.7346(3) 0.0299(8) Uani 1 1 d . . .
N2 N 0.6019(4) 0.7142(4) 0.8226(3) 0.0396(10) Uani 1 1 d . . .
O1 O 0.5474(3) 0.3906(3) 0.6600(3) 0.0295(7) Uani 1 1 d . . .
O2 O 0.3360(3) 0.3602(3) 0.5727(3) 0.0305(7) Uani 1 1 d . . .
O1W O 0.9188(3) 0.6307(3) 0.5386(3) 0.0310(7) Uani 1 1 d . . .
H1WA H 0.9824 0.6168 0.5732 0.037 Uiso 1 1 d R . .
H1WB H 0.9276 0.6021 0.4705 0.037 Uiso 1 1 d R . .
O3 O 0.6427(3) 0.1760(3) 0.7045(3) 0.0368(8) Uani 1 1 d . . .
H3A H 0.6436 0.2601 0.7099 0.055 Uiso 1 1 calc R . .
O4 O 0.1337(3) -0.1221(3) 0.5245(3) 0.0419(9) Uani 1 1 d . . .
H4 H 0.1320 -0.2064 0.5185 0.063 Uiso 1 1 calc R . .
O5 O 0.2419(3) -0.3505(3) 0.5231(3) 0.0337(7) Uani 1 1 d . . .
O6 O 0.4584(3) -0.3383(3) 0.5858(3) 0.0323(7) Uani 1 1 d . . .
O7 O 0.8391(3) 0.5310(4) 0.7364(3) 0.0436(8) Uani 1 1 d . . .
O8 O 1.0480(4) 0.4744(6) 0.6976(3) 0.0675(14) Uani 1 1 d . . .
O9 O 1.2123(3) 0.4428(5) 0.8561(3) 0.0545(11) Uani 1 1 d . . .
H9A H 1.1821 0.4093 0.7876 0.082 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'
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
O7 Ce O6 144.38(11) . 1_565
O7 Ce O2 143.97(11) . 2_666
O6 Ce O2 70.82(10) 1_565 2_666
O7 Ce O1 76.20(11) . .
O6 Ce O1 83.51(10) 1_565 .
O2 Ce O1 128.67(10) 2_666 .
O7 Ce O1W 75.81(11) . .
O6 Ce O1W 134.99(10) 1_565 .
O2 Ce O1W 68.66(10) 2_666 .
O1 Ce O1W 138.32(10) . .
O7 Ce O5 78.26(11) . 2_656
O6 Ce O5 124.00(10) 1_565 2_656
O2 Ce O5 84.23(10) 2_666 2_656
O1 Ce O5 74.35(10) . 2_656
O1W Ce O5 70.18(10) . 2_656
O7 Ce N2 74.87(13) . .
O6 Ce N2 71.52(12) 1_565 .
O2 Ce N2 132.09(12) 2_666 .
O1 Ce N2 74.04(11) . .
O1W Ce N2 126.14(11) . .
O5 Ce N2 142.40(11) 2_656 .
O7 Ce N1 80.74(12) . .
O6 Ce N1 92.71(11) 1_565 .
O2 Ce N1 92.87(10) 2_666 .
O1 Ce N1 133.05(10) . .
O1W Ce N1 70.82(10) . .
O5 Ce N1 139.09(10) 2_656 .
N2 Ce N1 60.60(12) . .
O7 Ce O6 116.32(11) . 2_656
O6 Ce O6 77.70(10) 1_565 2_656
O2 Ce O6 68.92(9) 2_666 2_656
O1 Ce O6 62.47(9) . 2_656
O1W Ce O6 104.64(9) . 2_656
O5 Ce O6 46.38(9) 2_656 2_656
N2 Ce O6 128.77(11) . 2_656
N1 Ce O6 161.31(10) . 2_656
O7 Ce C20 94.27(12) . 2_656
O6 Ce C20 101.37(11) 1_565 2_656
O2 Ce C20 80.65(10) 2_666 2_656
O1 Ce C20 61.43(10) . 2_656
O1W Ce C20 90.67(10) . 2_656
O5 Ce C20 23.54(10) 2_656 2_656
N2 Ce C20 135.46(11) . 2_656
N1 Ce C20 161.48(11) . 2_656
O6 Ce C20 24.01(10) 2_656 2_656
N1 C1 C2 124.1(5) . .
N1 C1 H1 117.9 . .
C2 C1 H1 117.9 . .
C3 C2 C1 118.5(5) . .
C3 C2 H2 120.7 . .
C1 C2 H2 120.7 . .
C2 C3 C4 120.3(5) . .
C2 C3 H3 119.9 . .
C4 C3 H3 119.9 . .
C3 C4 C12 117.8(5) . .
C3 C4 C5 122.6(5) . .
C12 C4 C5 119.7(6) . .
C6 C5 C4 121.2(6) . .
C6 C5 H5 119.4 . .
C4 C5 H5 119.4 . .
C5 C6 C7 120.5(6) . .
C5 C6 H6 119.7 . .
C7 C6 H6 119.7 . .
C8 C7 C11 117.8(5) . .
C8 C7 C6 122.3(6) . .
C11 C7 C6 119.9(6) . .
C9 C8 C7 120.3(6) . .
C9 C8 H8 119.8 . .
C7 C8 H8 119.8 . .
C8 C9 C10 117.7(6) . .
C8 C9 H9 121.1 . .
C10 C9 H9 121.1 . .
N2 C10 C9 124.2(6) . .
N2 C10 H10 117.9 . .
C9 C10 H10 117.9 . .
N2 C11 C7 121.9(5) . .
N2 C11 C12 118.9(4) . .
C7 C11 C12 119.2(5) . .
N1 C12 C4 121.8(5) . .
N1 C12 C11 118.8(4) . .
C4 C12 C11 119.3(5) . .
O2 C13 O1 123.3(4) . .
O2 C13 C14 118.2(4) . .
O1 C13 C14 118.4(4) . .
C17 C14 C15 119.5(4) . .
C17 C14 C13 118.4(4) . .
C15 C14 C13 121.7(4) . .
O3 C15 C16 118.0(4) . .
O3 C15 C14 123.2(4) . .
C16 C15 C14 118.7(4) . .
C15 C16 C19 121.9(4) . .
C15 C16 H16 119.1 . .
C19 C16 H16 119.1 . .
C14 C17 C18 121.9(4) . .
C14 C17 H17 119.0 . .
C18 C17 H17 119.0 . .
O4 C18 C17 117.6(4) . .
O4 C18 C19 123.8(4) . .
C17 C18 C19 118.6(4) . .
C16 C19 C18 119.2(4) . .
C16 C19 C20 119.9(4) . .
C18 C19 C20 120.6(4) . .
O6 C20 O5 120.9(4) . .
O6 C20 C19 119.9(4) . .
O5 C20 C19 118.9(4) . .
O6 C20 Ce 72.3(2) . 2_656
O5 C20 Ce 53.4(2) . 2_656
C19 C20 Ce 151.1(3) . 2_656
O8 C21 O7 123.4(4) . .
O8 C21 C22 118.7(4) . .
O7 C21 C22 117.9(4) . .
C24 C22 C23 119.2(4) . .
C24 C22 C21 121.4(4) . .
C23 C22 C21 119.5(4) . .
C24 C23 C22 121.3(4) 2_767 .
C24 C23 H23 119.3 2_767 .
C22 C23 H23 119.3 . .
O9 C24 C23 117.9(4) . 2_767
O9 C24 C22 122.6(4) . .
C23 C24 C22 119.5(4) 2_767 .
C1 N1 C12 117.4(4) . .
C1 N1 Ce 122.7(3) . .
C12 N1 Ce 119.6(3) . .
C10 N2 C11 118.1(4) . .
C10 N2 Ce 121.0(3) . .
C11 N2 Ce 120.1(3) . .
C13 O1 Ce 132.8(2) . .
C13 O2 Ce 132.9(3) . 2_666
Ce O1W H1WA 116.6 . .
Ce O1W H1WB 118.5 . .
H1WA O1W H1WB 110.3 . .
C15 O3 H3A 109.5 . .
C18 O4 H4 109.5 . .
C20 O5 Ce 103.0(2) . 2_656
C20 O6 Ce 168.5(3) . 1_545
C20 O6 Ce 83.7(2) . 2_656
Ce O6 Ce 102.30(10) 1_545 2_656
C21 O7 Ce 152.6(3) . .
C24 O9 H9A 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ce O7 2.364(3) .
Ce O6 2.439(3) 1_565
Ce O2 2.447(3) 2_666
Ce O1 2.530(3) .
Ce O1W 2.539(3) .
Ce O5 2.546(3) 2_656
Ce N2 2.712(4) .
Ce N1 2.727(4) .
Ce O6 2.960(3) 2_656
Ce C20 3.088(4) 2_656
C1 N1 1.322(6) .
C1 C2 1.392(7) .
C1 H1 0.9300 .
C2 C3 1.349(9) .
C2 H2 0.9300 .
C3 C4 1.391(8) .
C3 H3 0.9300 .
C4 C12 1.415(7) .
C4 C5 1.424(9) .
C5 C6 1.340(10) .
C5 H5 0.9300 .
C6 C7 1.440(9) .
C6 H6 0.9300 .
C7 C8 1.394(9) .
C7 C11 1.403(7) .
C8 C9 1.365(10) .
C8 H8 0.9300 .
C9 C10 1.387(8) .
C9 H9 0.9300 .
C10 N2 1.320(6) .
C10 H10 0.9300 .
C11 N2 1.353(6) .
C11 C12 1.434(7) .
C12 N1 1.360(6) .
C13 O2 1.261(5) .
C13 O1 1.276(5) .
C13 C14 1.493(5) .
C14 C17 1.382(6) .
C14 C15 1.404(6) .
C15 O3 1.362(5) .
C15 C16 1.385(6) .
C16 C19 1.386(6) .
C16 H16 0.9300 .
C17 C18 1.385(6) .
C17 H17 0.9300 .
C18 O4 1.349(5) .
C18 C19 1.410(6) .
C19 C20 1.491(6) .
C20 O6 1.264(5) .
C20 O5 1.266(5) .
C20 Ce 3.088(4) 2_656
C21 O8 1.249(6) .
C21 O7 1.254(6) .
C21 C22 1.495(6) .
C22 C24 1.392(6) .
C22 C23 1.400(6) .
C23 C24 1.389(6) 2_767
C23 H23 0.9300 .
C24 O9 1.362(5) .
C24 C23 1.389(6) 2_767
O2 Ce 2.447(3) 2_666
O1W H1WA 0.7863 .
O1W H1WB 0.7963 .
O3 H3A 0.8200 .
O4 H4 0.8200 .
O5 Ce 2.546(3) 2_656
O6 Ce 2.439(3) 1_545
O6 Ce 2.960(3) 2_656
O9 H9A 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
O1W H1WA O8 0.79 2.51 3.164(5) 141.8 .
O1W H1WA O5 0.79 2.66 3.171(4) 124.6 1_665
O1W H1WB O8 0.80 1.97 2.770(5) 178.1 2_766
O3 H3A O1 0.82 1.92 2.623(4) 143.7 .
O4 H4 O5 0.82 1.89 2.602(4) 144.3 .
O4 H4 O1W 0.82 2.60 3.149(4) 125.8 1_445
O9 H9A O8 0.82 1.97 2.583(5) 131.3 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
N1 C1 C2 C3 0.9(9) . . . .
C1 C2 C3 C4 -1.0(10) . . . .
C2 C3 C4 C12 -0.3(10) . . . .
C2 C3 C4 C5 -179.5(7) . . . .
C3 C4 C5 C6 178.5(8) . . . .
C12 C4 C5 C6 -0.7(13) . . . .
C4 C5 C6 C7 -2.8(15) . . . .
C5 C6 C7 C8 -175.9(10) . . . .
C5 C6 C7 C11 4.5(14) . . . .
C11 C7 C8 C9 -1.8(14) . . . .
C6 C7 C8 C9 178.7(10) . . . .
C7 C8 C9 C10 2.0(15) . . . .
C8 C9 C10 N2 -1.6(13) . . . .
C8 C7 C11 N2 1.1(11) . . . .
C6 C7 C11 N2 -179.4(7) . . . .
C8 C7 C11 C12 177.7(7) . . . .
C6 C7 C11 C12 -2.8(11) . . . .
C3 C4 C12 N1 1.9(8) . . . .
C5 C4 C12 N1 -178.9(6) . . . .
C3 C4 C12 C11 -176.8(5) . . . .
C5 C4 C12 C11 2.4(9) . . . .
N2 C11 C12 N1 -2.7(7) . . . .
C7 C11 C12 N1 -179.4(6) . . . .
N2 C11 C12 C4 176.1(5) . . . .
C7 C11 C12 C4 -0.6(8) . . . .
O2 C13 C14 C17 -3.6(6) . . . .
O1 C13 C14 C17 179.5(4) . . . .
O2 C13 C14 C15 168.5(4) . . . .
O1 C13 C14 C15 -8.4(6) . . . .
C17 C14 C15 O3 -178.2(4) . . . .
C13 C14 C15 O3 9.8(6) . . . .
C17 C14 C15 C16 3.2(6) . . . .
C13 C14 C15 C16 -168.8(4) . . . .
O3 C15 C16 C19 -179.6(4) . . . .
C14 C15 C16 C19 -1.0(6) . . . .
C15 C14 C17 C18 -3.2(6) . . . .
C13 C14 C17 C18 169.0(4) . . . .
C14 C17 C18 O4 -177.2(4) . . . .
C14 C17 C18 C19 0.9(6) . . . .
C15 C16 C19 C18 -1.4(6) . . . .
C15 C16 C19 C20 172.8(4) . . . .
O4 C18 C19 C16 179.4(4) . . . .
C17 C18 C19 C16 1.4(6) . . . .
O4 C18 C19 C20 5.3(6) . . . .
C17 C18 C19 C20 -172.7(4) . . . .
C16 C19 C20 O6 -1.6(6) . . . .
C18 C19 C20 O6 172.5(4) . . . .
C16 C19 C20 O5 -176.0(4) . . . .
C18 C19 C20 O5 -1.8(6) . . . .
C16 C19 C20 Ce -110.1(6) . . . 2_656
C18 C19 C20 Ce 64.1(7) . . . 2_656
O8 C21 C22 C24 0.9(7) . . . .
O7 C21 C22 C24 -177.3(4) . . . .
O8 C21 C22 C23 -179.3(5) . . . .
O7 C21 C22 C23 2.5(7) . . . .
C24 C22 C23 C24 0.1(7) . . . 2_767
C21 C22 C23 C24 -179.7(4) . . . 2_767
C23 C22 C24 O9 178.9(5) . . . .
C21 C22 C24 O9 -1.3(7) . . . .
C23 C22 C24 C23 -0.1(7) . . . 2_767
C21 C22 C24 C23 179.7(4) . . . 2_767
C2 C1 N1 C12 0.7(7) . . . .
C2 C1 N1 Ce -173.4(4) . . . .
C4 C12 N1 C1 -2.1(7) . . . .
C11 C12 N1 C1 176.7(5) . . . .
C4 C12 N1 Ce 172.2(4) . . . .
C11 C12 N1 Ce -9.0(6) . . . .
O7 Ce N1 C1 106.7(4) . . . .
O6 Ce N1 C1 -108.5(4) 1_565 . . .
O2 Ce N1 C1 -37.6(4) 2_666 . . .
O1 Ce N1 C1 167.9(3) . . . .
O1W Ce N1 C1 28.7(4) . . . .
O5 Ce N1 C1 46.9(4) 2_656 . . .
N2 Ce N1 C1 -175.5(4) . . . .
O6 Ce N1 C1 -50.2(5) 2_656 . . .
C20 Ce N1 C1 31.2(6) 2_656 . . .
O7 Ce N1 C12 -67.2(3) . . . .
O6 Ce N1 C12 77.5(3) 1_565 . . .
O2 Ce N1 C12 148.4(3) 2_666 . . .
O1 Ce N1 C12 -6.1(4) . . . .
O1W Ce N1 C12 -145.3(4) . . . .
O5 Ce N1 C12 -127.1(3) 2_656 . . .
N2 Ce N1 C12 10.5(3) . . . .
O6 Ce N1 C12 135.8(4) 2_656 . . .
C20 Ce N1 C12 -142.8(4) 2_656 . . .
C9 C10 N2 C11 0.9(10) . . . .
C9 C10 N2 Ce 170.4(6) . . . .
C7 C11 N2 C10 -0.6(9) . . . .
C12 C11 N2 C10 -177.2(5) . . . .
C7 C11 N2 Ce -170.2(5) . . . .
C12 C11 N2 Ce 13.2(6) . . . .
O7 Ce N2 C10 -93.5(5) . . . .
O6 Ce N2 C10 74.5(5) 1_565 . . .
O2 Ce N2 C10 114.3(4) 2_666 . . .
O1 Ce N2 C10 -13.8(4) . . . .
O1W Ce N2 C10 -152.7(4) . . . .
O5 Ce N2 C10 -47.6(5) 2_656 . . .
N1 Ce N2 C10 178.7(5) . . . .
O6 Ce N2 C10 18.3(5) 2_656 . . .
C20 Ce N2 C10 -13.0(5) 2_656 . . .
O7 Ce N2 C11 75.7(4) . . . .
O6 Ce N2 C11 -116.2(4) 1_565 . . .
O2 Ce N2 C11 -76.5(4) 2_666 . . .
O1 Ce N2 C11 155.4(4) . . . .
O1W Ce N2 C11 16.5(4) . . . .
O5 Ce N2 C11 121.6(4) 2_656 . . .
N1 Ce N2 C11 -12.0(3) . . . .
O6 Ce N2 C11 -172.4(3) 2_656 . . .
C20 Ce N2 C11 156.2(3) 2_656 . . .
O2 C13 O1 Ce -25.8(6) . . . .
C14 C13 O1 Ce 150.9(3) . . . .
O7 Ce O1 C13 -171.0(4) . . . .
O6 Ce O1 C13 38.5(4) 1_565 . . .
O2 Ce O1 C13 -20.5(4) 2_666 . . .
O1W Ce O1 C13 -121.9(3) . . . .
O5 Ce O1 C13 -89.5(4) 2_656 . . .
N2 Ce O1 C13 111.1(4) . . . .
N1 Ce O1 C13 126.2(3) . . . .
O6 Ce O1 C13 -41.0(3) 2_656 . . .
C20 Ce O1 C13 -68.2(4) 2_656 . . .
O1 C13 O2 Ce 64.6(5) . . . 2_666
C14 C13 O2 Ce -112.1(4) . . . 2_666
O6 C20 O5 Ce -27.6(4) . . . 2_656
C19 C20 O5 Ce 146.6(3) . . . 2_656
O5 C20 O6 Ce 145.3(13) . . . 1_545
C19 C20 O6 Ce -29.0(17) . . . 1_545
Ce C20 O6 Ce 122.2(15) 2_656 . . 1_545
O5 C20 O6 Ce 23.0(4) . . . 2_656
C19 C20 O6 Ce -151.2(4) . . . 2_656
O8 C21 O7 Ce -6.1(11) . . . .
C22 C21 O7 Ce 172.0(5) . . . .
O6 Ce O7 C21 -172.7(7) 1_565 . . .
O2 Ce O7 C21 -8.9(9) 2_666 . . .
O1 Ce O7 C21 130.2(8) . . . .
O1W Ce O7 C21 -18.6(7) . . . .
O5 Ce O7 C21 53.7(7) 2_656 . . .
N2 Ce O7 C21 -152.9(8) . . . .
N1 Ce O7 C21 -91.0(8) . . . .
O6 Ce O7 C21 80.9(8) 2_656 . . .
C20 Ce O7 C21 71.0(8) 2_656 . . .
