#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/94/2229482.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_2229482
loop_
_publ_author_name
'Gao, Zhu-Qing'
'Li, Hong-Jin'
'Gu, Jin-Zhong'
_publ_section_title
;
 Poly[diaquatris(μ₄-1,3-phenylenediacetato)dicerium(III)]
;
_journal_coeditor_code           PV2385
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m310
_journal_paper_doi               10.1107/S1600536811003801
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Ce2 (C10 H8 O4)3 (H2 O)2]'
_chemical_formula_moiety         'C30 H28 Ce2 O14'
_chemical_formula_sum            'C30 H28 Ce2 O14'
_chemical_formula_weight         892.76
_chemical_name_systematic
;
Poly[diaquatris(μ₄-1,3-phenylenediacetato)dicerium(III)]
;
_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                105.6860(10)
_cell_angle_beta                 96.7480(10)
_cell_angle_gamma                92.9490(10)
_cell_formula_units_Z            2
_cell_length_a                   10.5552(2)
_cell_length_b                   12.0275(2)
_cell_length_c                   12.4612(2)
_cell_measurement_reflns_used    3826
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.14
_cell_measurement_theta_min      2.78
_cell_volume                     1506.78(5)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0178
_diffrn_reflns_av_sigmaI/netI    0.0363
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8224
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.77
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.055
_exptl_absorpt_correction_T_max  0.5801
_exptl_absorpt_correction_T_min  0.5155
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.968
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.533
_refine_diff_density_min         -0.375
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     431
_refine_ls_number_reflns         5545
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0254
_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)+(0.0178P)²+1.4251P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0501
_refine_ls_wR_factor_ref         0.0538
_reflns_number_gt                4673
_reflns_number_total             5545
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            pv2385.cif
_cod_data_source_block           I
_cod_original_cell_volume        1506.77(5)
_cod_database_code               2229482
_cod_database_fobs_code          2229482
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.969885(19) 0.972983(17) 0.817505(16) 0.01890(6) Uani d . 1 . .
Ce Ce2 0.693423(19) 0.963262(18) 0.545875(17) 0.02092(6) Uani d . 1 . .
C C1 0.8215(4) 0.1335(3) 0.3896(3) 0.0252(9) Uani d . 1 . .
C C2 0.7819(4) 0.2362(3) 0.3509(3) 0.0304(9) Uani d . 1 . .
H H2A 0.7153 0.2093 0.2869 0.036 Uiso calc R 1 . .
H H2B 0.8547 0.2688 0.3253 0.036 Uiso calc R 1 . .
C C3 0.7333(4) 0.3315(3) 0.4388(3) 0.0252(9) Uani d . 1 . .
C C4 0.6200(4) 0.3156(3) 0.4807(4) 0.0323(10) Uani d . 1 . .
H H4 0.5704 0.2452 0.4533 0.039 Uiso calc R 1 . .
C C5 0.5802(4) 0.4039(4) 0.5630(4) 0.0382(11) Uani d . 1 . .
H H5 0.5045 0.3925 0.5915 0.046 Uiso calc R 1 . .
C C6 0.6527(4) 0.5085(4) 0.6023(4) 0.0420(11) Uani d . 1 . .
H H6 0.6257 0.5673 0.6580 0.050 Uiso calc R 1 . .
C C7 0.7643(4) 0.5279(3) 0.5609(4) 0.0343(10) Uani d . 1 . .
C C8 0.8041(4) 0.4383(3) 0.4799(4) 0.0308(9) Uani d . 1 . .
H H8 0.8803 0.4500 0.4523 0.037 Uiso calc R 1 . .
C C9 0.8450(4) 0.6422(4) 0.6046(5) 0.0529(14) Uani d . 1 . .
H H9A 0.8711 0.6550 0.6846 0.063 Uiso calc R 1 . .
H H9B 0.9222 0.6352 0.5689 0.063 Uiso calc R 1 . .
C C10 0.7854(4) 0.7485(3) 0.5882(3) 0.0276(9) Uani d . 1 . .
C C11 0.6407(4) 0.9107(4) 0.8043(3) 0.0297(9) Uani d . 1 . .
C C12 0.5345(4) 0.8419(4) 0.8368(4) 0.0418(11) Uani d . 1 . .
H H12A 0.4669 0.8925 0.8557 0.050 Uiso calc R 1 . .
H H12B 0.4994 0.7798 0.7706 0.050 Uiso calc R 1 . .
C C13 0.5660(4) 0.7886(4) 0.9325(3) 0.0326(10) Uani d . 1 . .
C C14 0.6567(5) 0.7105(4) 0.9286(4) 0.0480(13) Uani d . 1 . .
H H14 0.7021 0.6910 0.8675 0.058 Uiso calc R 1 . .
C C15 0.6803(6) 0.6612(5) 1.0154(5) 0.0671(17) Uani d . 1 . .
H H15 0.7429 0.6093 1.0131 0.081 Uiso calc R 1 . .
C C16 0.6130(5) 0.6871(5) 1.1058(4) 0.0553(14) Uani d . 1 . .
H H16 0.6291 0.6509 1.1625 0.066 Uiso calc R 1 . .
C C17 0.5223(4) 0.7657(4) 1.1136(3) 0.0310(9) Uani d . 1 . .
C C18 0.4988(4) 0.8160(4) 1.0256(3) 0.0313(9) Uani d . 1 . .
H H18 0.4371 0.8688 1.0286 0.038 Uiso calc R 1 . .
C C19 0.4520(4) 0.7942(4) 1.2146(3) 0.0329(10) Uani d . 1 . .
H H19A 0.4176 0.7223 1.2255 0.040 Uiso calc R 1 . .
H H19B 0.3802 0.8372 1.1991 0.040 Uiso calc R 1 . .
C C20 0.5324(4) 0.8637(4) 1.3227(3) 0.0295(9) Uani d . 1 . .
C C21 0.9293(4) 1.1831(3) 0.7398(3) 0.0243(8) Uani d . 1 . .
C C22 0.8979(4) 1.2973(3) 0.7189(4) 0.0355(10) Uani d . 1 . .
H H22A 0.8243 1.3228 0.7557 0.043 Uiso calc R 1 . .
H H22B 0.8735 1.2846 0.6387 0.043 Uiso calc R 1 . .
C C23 1.0052(4) 1.3934(3) 0.7592(3) 0.0282(9) Uani d . 1 . .
C C24 1.1166(4) 1.3857(4) 0.7107(4) 0.0380(11) Uani d . 1 . .
H H24 1.1258 1.3210 0.6521 0.046 Uiso calc R 1 . .
C C25 1.2141(5) 1.4732(4) 0.7485(4) 0.0431(12) Uani d . 1 . .
H H25 1.2887 1.4673 0.7151 0.052 Uiso calc R 1 . .
C C26 1.2020(4) 1.5698(4) 0.8358(4) 0.0380(11) Uani d . 1 . .
H H26 1.2692 1.6277 0.8615 0.046 Uiso calc R 1 . .
C C27 1.0919(4) 1.5808(3) 0.8847(3) 0.0284(9) Uani d . 1 . .
C C28 0.9938(4) 1.4923(3) 0.8464(3) 0.0307(9) Uani d . 1 . .
H H28 0.9189 1.4990 0.8793 0.037 Uiso calc R 1 . .
C C29 1.0769(5) 1.6894(3) 0.9753(3) 0.0395(11) Uani d . 1 . .
H H29A 1.1572 1.7125 1.0253 0.047 Uiso calc R 1 . .
H H29B 1.0124 1.6723 1.0193 0.047 Uiso calc R 1 . .
C C30 1.0393(4) 1.7894(3) 0.9306(3) 0.0260(9) Uani d . 1 . .
H H1W 1.231(4) 1.050(4) 0.9665(10) 0.056(16) Uiso d D 1 . .
H H2W 1.245(5) 1.061(5) 0.856(3) 0.12(3) Uiso d D 1 . .
H H3W 0.905(4) 0.933(4) 0.408(3) 0.059(16) Uiso d D 1 . .
H H4W 0.965(3) 0.898(5) 0.502(4) 0.11(3) Uiso d D 1 . .
O O1 0.9012(3) 0.0713(2) 0.3390(2) 0.0325(7) Uani d . 1 . .
O O2 0.7753(3) 0.1133(2) 0.4708(3) 0.0439(8) Uani d . 1 . .
O O3 0.8387(2) 0.8457(2) 0.6504(2) 0.0283(6) Uani d . 1 . .
O O4 0.6920(3) 0.7436(2) 0.5162(2) 0.0348(7) Uani d . 1 . .
O O5 0.6106(3) 0.9377(2) 0.7151(2) 0.0345(7) Uani d . 1 . .
O O6 0.7483(3) 0.9369(3) 0.8664(2) 0.0370(7) Uani d . 1 . .
O O7 0.6493(3) 0.8820(3) 1.3289(2) 0.0519(9) Uani d . 1 . .
O O8 0.4748(2) 0.8997(2) 1.4094(2) 0.0289(6) Uani d . 1 . .
O O9 1.0327(3) 1.1711(2) 0.7907(2) 0.0337(7) Uani d . 1 . .
O O10 0.8427(3) 1.0968(2) 0.7048(2) 0.0312(6) Uani d . 1 . .
O O11 1.0126(3) 1.7751(2) 0.8285(2) 0.0411(8) Uani d . 1 . .
O O12 1.0372(3) 1.8880(2) 0.9995(2) 0.0336(7) Uani d . 1 . .
O O13 1.2073(3) 1.0241(3) 0.8950(3) 0.0448(8) Uani d D 1 . .
O O14 0.8946(3) 0.8976(3) 0.4580(3) 0.0353(7) Uani d 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 0.0033 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'
Ce Ce -0.2486 2.6331 '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'
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
O3 Ce1 O12 . 2_787 144.20(9) ?
O3 Ce1 O1 . 2_766 70.91(9) ?
O12 Ce1 O1 2_787 2_766 141.62(10) ?
O3 Ce1 O11 . 1_545 76.19(9) ?
O12 Ce1 O11 2_787 1_545 113.90(9) ?
O1 Ce1 O11 2_766 1_545 84.02(9) ?
O3 Ce1 O6 . . 71.59(9) ?
O12 Ce1 O6 2_787 . 74.44(9) ?
O1 Ce1 O6 2_766 . 142.49(9) ?
O11 Ce1 O6 1_545 . 88.17(10) ?
O3 Ce1 O13 . . 138.23(10) ?
O12 Ce1 O13 2_787 . 77.54(11) ?
O1 Ce1 O13 2_766 . 70.46(10) ?
O11 Ce1 O13 1_545 . 84.60(11) ?
O6 Ce1 O13 . . 145.16(10) ?
O3 Ce1 O9 . . 111.91(9) ?
O12 Ce1 O9 2_787 . 74.97(9) ?
O1 Ce1 O9 2_766 . 75.76(9) ?
O11 Ce1 O9 1_545 . 153.60(10) ?
O6 Ce1 O9 . . 118.18(9) ?
O13 Ce1 O9 . . 72.83(10) ?
O3 Ce1 O10 . . 69.88(8) ?
O12 Ce1 O10 2_787 . 93.84(9) ?
O1 Ce1 O10 2_766 . 85.74(9) ?
O11 Ce1 O10 1_545 . 146.06(9) ?
O6 Ce1 O10 . . 80.57(9) ?
O13 Ce1 O10 . . 121.88(10) ?
O9 Ce1 O10 . . 49.78(8) ?
O3 Ce1 O12 . 1_545 118.78(8) ?
O12 Ce1 O12 2_787 1_545 65.74(9) ?
O1 Ce1 O12 2_766 1_545 118.34(9) ?
O11 Ce1 O12 1_545 1_545 48.57(8) ?
O6 Ce1 O12 . 1_545 81.25(9) ?
O13 Ce1 O12 . 1_545 68.50(10) ?
O9 Ce1 O12 . 1_545 129.26(8) ?
O10 Ce1 O12 . 1_545 155.72(8) ?
O3 Ce1 C30 . 1_545 97.22(9) ?
O12 Ce1 C30 2_787 1_545 90.49(10) ?
O1 Ce1 C30 2_766 1_545 101.08(10) ?
O11 Ce1 C30 1_545 1_545 23.65(9) ?
O6 Ce1 C30 . 1_545 84.57(10) ?
O13 Ce1 C30 . 1_545 75.33(11) ?
O9 Ce1 C30 . 1_545 147.13(10) ?
O10 Ce1 C30 . 1_545 162.79(9) ?
O12 Ce1 C30 1_545 1_545 24.93(8) ?
O2 Ce2 O5 1_565 . 140.83(10) ?
O2 Ce2 O8 1_565 2_677 81.37(9) ?
O5 Ce2 O8 . 2_677 72.26(9) ?
O2 Ce2 O10 1_565 . 74.63(10) ?
O5 Ce2 O10 . . 76.26(9) ?
O8 Ce2 O10 2_677 . 88.60(9) ?
O2 Ce2 O4 1_565 . 140.36(9) ?
O5 Ce2 O4 . . 77.50(9) ?
O8 Ce2 O4 2_677 . 132.08(9) ?
O10 Ce2 O4 . . 119.23(8) ?
O2 Ce2 O14 1_565 . 71.63(10) ?
O5 Ce2 O14 . . 131.71(10) ?
O8 Ce2 O14 2_677 . 152.91(9) ?
O10 Ce2 O14 . . 86.39(10) ?
O4 Ce2 O14 . . 72.51(9) ?
O2 Ce2 O7 1_565 1_554 73.78(11) ?
O5 Ce2 O7 . 1_554 139.87(10) ?
O8 Ce2 O7 2_677 1_554 103.64(9) ?
O10 Ce2 O7 . 1_554 143.78(10) ?
O4 Ce2 O7 . 1_554 77.21(11) ?
O14 Ce2 O7 . 1_554 67.16(10) ?
O2 Ce2 O3 1_565 . 123.59(10) ?
O5 Ce2 O3 . . 67.37(9) ?
O8 Ce2 O3 2_677 . 137.36(8) ?
O10 Ce2 O3 . . 69.30(8) ?
O4 Ce2 O3 . . 50.05(8) ?
O14 Ce2 O3 . . 64.34(9) ?
O7 Ce2 O3 1_554 . 115.83(10) ?
O2 Ce2 O8 1_565 1_554 98.83(10) ?
O5 Ce2 O8 . 1_554 96.30(8) ?
O8 Ce2 O8 2_677 1_554 66.00(10) ?
O10 Ce2 O8 . 1_554 154.56(8) ?
O4 Ce2 O8 . 1_554 81.72(8) ?
O14 Ce2 O8 . 1_554 115.35(9) ?
O7 Ce2 O8 1_554 1_554 49.47(8) ?
O3 Ce2 O8 . 1_554 130.76(8) ?
O2 Ce2 C20 1_565 1_554 87.36(11) ?
O5 Ce2 C20 . 1_554 118.44(10) ?
O8 Ce2 C20 2_677 1_554 86.33(10) ?
O10 Ce2 C20 . 1_554 161.83(10) ?
O4 Ce2 C20 . 1_554 76.41(10) ?
O14 Ce2 C20 . 1_554 90.21(11) ?
O7 Ce2 C20 1_554 1_554 24.18(9) ?
O3 Ce2 C20 . 1_554 124.77(10) ?
O8 Ce2 C20 1_554 1_554 25.44(9) ?
O2 C1 O1 . . 122.5(4) ?
O2 C1 C2 . . 118.9(3) ?
O1 C1 C2 . . 118.6(3) ?
C1 C2 C3 . . 115.1(3) ?
C1 C2 H2A . . 108.5 ?
C3 C2 H2A . . 108.5 ?
C1 C2 H2B . . 108.5 ?
C3 C2 H2B . . 108.5 ?
H2A C2 H2B . . 107.5 ?
C4 C3 C8 . . 118.4(4) ?
C4 C3 C2 . . 122.1(3) ?
C8 C3 C2 . . 119.5(4) ?
C5 C4 C3 . . 120.4(4) ?
C5 C4 H4 . . 119.8 ?
C3 C4 H4 . . 119.8 ?
C6 C5 C4 . . 119.8(4) ?
C6 C5 H5 . . 120.1 ?
C4 C5 H5 . . 120.1 ?
C5 C6 C7 . . 121.2(4) ?
C5 C6 H6 . . 119.4 ?
C7 C6 H6 . . 119.4 ?
C6 C7 C8 . . 118.4(4) ?
C6 C7 C9 . . 121.5(4) ?
C8 C7 C9 . . 120.1(4) ?
C7 C8 C3 . . 121.7(4) ?
C7 C8 H8 . . 119.1 ?
C3 C8 H8 . . 119.1 ?
C10 C9 C7 . . 117.4(4) ?
C10 C9 H9A . . 107.9 ?
C7 C9 H9A . . 107.9 ?
C10 C9 H9B . . 107.9 ?
C7 C9 H9B . . 107.9 ?
H9A C9 H9B . . 107.2 ?
O4 C10 O3 . . 120.9(4) ?
O4 C10 C9 . . 122.7(4) ?
O3 C10 C9 . . 116.3(4) ?
O5 C11 O6 . . 125.7(4) ?
O5 C11 C12 . . 114.0(4) ?
O6 C11 C12 . . 120.2(4) ?
C13 C12 C11 . . 118.5(4) ?
C13 C12 H12A . . 107.7 ?
C11 C12 H12A . . 107.7 ?
C13 C12 H12B . . 107.7 ?
C11 C12 H12B . . 107.7 ?
H12A C12 H12B . . 107.1 ?
C14 C13 C18 . . 118.9(4) ?
C14 C13 C12 . . 121.2(4) ?
C18 C13 C12 . . 119.9(4) ?
C15 C14 C13 . . 119.7(4) ?
C15 C14 H14 . . 120.2 ?
C13 C14 H14 . . 120.2 ?
C14 C15 C16 . . 121.2(5) ?
C14 C15 H15 . . 119.4 ?
C16 C15 H15 . . 119.4 ?
C17 C16 C15 . . 121.0(4) ?
C17 C16 H16 . . 119.5 ?
C15 C16 H16 . . 119.5 ?
C16 C17 C18 . . 117.7(4) ?
C16 C17 C19 . . 119.8(4) ?
C18 C17 C19 . . 122.5(4) ?
C17 C18 C13 . . 121.5(4) ?
C17 C18 H18 . . 119.2 ?
C13 C18 H18 . . 119.2 ?
C17 C19 C20 . . 114.7(3) ?
C17 C19 H19A . . 108.6 ?
C20 C19 H19A . . 108.6 ?
C17 C19 H19B . . 108.6 ?
C20 C19 H19B . . 108.6 ?
H19A C19 H19B . . 107.6 ?
O7 C20 O8 . . 121.0(4) ?
O7 C20 C19 . . 121.5(4) ?
O8 C20 C19 . . 117.4(3) ?
O7 C20 Ce2 . 1_556 59.5(2) ?
O8 C20 Ce2 . 1_556 62.15(19) ?
C19 C20 Ce2 . 1_556 170.4(3) ?
O9 C21 O10 . . 119.7(3) ?
O9 C21 C22 . . 122.2(3) ?
O10 C21 C22 . . 118.0(3) ?
C21 C22 C23 . . 115.1(3) ?
C21 C22 H22A . . 108.5 ?
C23 C22 H22A . . 108.5 ?
C21 C22 H22B . . 108.5 ?
C23 C22 H22B . . 108.5 ?
H22A C22 H22B . . 107.5 ?
C24 C23 C28 . . 118.4(4) ?
C24 C23 C22 . . 120.8(4) ?
C28 C23 C22 . . 120.8(4) ?
C25 C24 C23 . . 120.4(4) ?
C25 C24 H24 . . 119.8 ?
C23 C24 H24 . . 119.8 ?
C24 C25 C26 . . 120.5(4) ?
C24 C25 H25 . . 119.7 ?
C26 C25 H25 . . 119.7 ?
C27 C26 C25 . . 120.5(4) ?
C27 C26 H26 . . 119.7 ?
C25 C26 H26 . . 119.7 ?
C26 C27 C28 . . 118.8(4) ?
C26 C27 C29 . . 120.0(4) ?
C28 C27 C29 . . 121.1(4) ?
C27 C28 C23 . . 121.4(4) ?
C27 C28 H28 . . 119.3 ?
C23 C28 H28 . . 119.3 ?
C27 C29 C30 . . 113.7(3) ?
C27 C29 H29A . . 108.8 ?
C30 C29 H29A . . 108.8 ?
C27 C29 H29B . . 108.8 ?
C30 C29 H29B . . 108.8 ?
H29A C29 H29B . . 107.7 ?
O11 C30 O12 . . 120.8(4) ?
O11 C30 C29 . . 120.3(3) ?
O12 C30 C29 . . 118.9(3) ?
O11 C30 Ce1 . 1_565 53.8(2) ?
O12 C30 Ce1 . 1_565 67.0(2) ?
C29 C30 Ce1 . 1_565 173.9(3) ?
C1 O1 Ce1 . 2_766 148.5(3) ?
C1 O2 Ce2 . 1_545 144.9(3) ?
C10 O3 Ce1 . . 154.5(3) ?
C10 O3 Ce2 . . 93.0(2) ?
Ce1 O3 Ce2 . . 111.37(9) ?
C10 O4 Ce2 . . 95.8(2) ?
C11 O5 Ce2 . . 143.3(3) ?
C11 O6 Ce1 . . 130.5(2) ?
C20 O7 Ce2 . 1_556 96.4(2) ?
C20 O8 Ce2 . 2_677 133.5(2) ?
C20 O8 Ce2 . 1_556 92.4(2) ?
Ce2 O8 Ce2 2_677 1_556 114.00(10) ?
C21 O9 Ce1 . . 97.1(2) ?
C21 O10 Ce2 . . 149.1(2) ?
C21 O10 Ce1 . . 92.4(2) ?
Ce2 O10 Ce1 . . 108.93(9) ?
C30 O11 Ce1 . 1_565 102.5(2) ?
C30 O12 Ce1 . 2_787 156.6(3) ?
C30 O12 Ce1 . 1_565 88.1(2) ?
Ce1 O12 Ce1 2_787 1_565 114.26(9) ?
Ce1 O13 H1W . . 120(3) ?
Ce1 O13 H2W . . 111(4) ?
H1W O13 H2W . . 114(3) ?
Ce2 O14 H3W . . 109(3) ?
Ce2 O14 H4W . . 119(4) ?
H3W O14 H4W . . 112(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 O3 . 2.445(2) ?
Ce1 O12 2_787 2.448(2) ?
Ce1 O1 2_766 2.465(3) ?
Ce1 O11 1_545 2.482(3) ?
Ce1 O6 . 2.531(3) ?
Ce1 O13 . 2.558(3) ?
Ce1 O9 . 2.559(3) ?
Ce1 O10 . 2.624(3) ?
Ce1 O12 1_545 2.764(3) ?
Ce1 C30 1_545 3.001(4) ?
Ce2 O2 1_565 2.412(3) ?
Ce2 O5 . 2.462(3) ?
Ce2 O8 2_677 2.494(3) ?
Ce2 O10 . 2.504(3) ?
Ce2 O4 . 2.565(3) ?
Ce2 O14 . 2.566(3) ?
Ce2 O7 1_554 2.590(3) ?
Ce2 O3 . 2.606(3) ?
Ce2 O8 1_554 2.645(3) ?
Ce2 C20 1_554 2.989(4) ?
C1 O2 . 1.248(4) ?
C1 O1 . 1.264(4) ?
C1 C2 . 1.504(5) ?
C2 C3 . 1.514(5) ?
C2 H2A . 0.9700 ?
C2 H2B . 0.9700 ?
C3 C4 . 1.384(5) ?
C3 C8 . 1.388(5) ?
C4 C5 . 1.384(6) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.374(6) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.375(6) ?
C6 H6 . 0.9300 ?
C7 C8 . 1.383(6) ?
C7 C9 . 1.510(6) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.505(6) ?
C9 H9A . 0.9700 ?
C9 H9B . 0.9700 ?
C10 O4 . 1.241(4) ?
C10 O3 . 1.275(4) ?
C11 O5 . 1.252(5) ?
C11 O6 . 1.269(5) ?
C11 C12 . 1.516(5) ?
C12 C13 . 1.511(6) ?
C12 H12A . 0.9700 ?
C12 H12B . 0.9700 ?
C13 C14 . 1.372(6) ?
C13 C18 . 1.403(6) ?
C14 C15 . 1.371(7) ?
C14 H14 . 0.9300 ?
C15 C16 . 1.376(6) ?
C15 H15 . 0.9300 ?
C16 C17 . 1.372(6) ?
C16 H16 . 0.9300 ?
C17 C18 . 1.393(5) ?
C17 C19 . 1.505(5) ?
C18 H18 . 0.9300 ?
C19 C20 . 1.511(5) ?
C19 H19A . 0.9700 ?
C19 H19B . 0.9700 ?
C20 O7 . 1.232(5) ?
C20 O8 . 1.285(4) ?
C20 Ce2 1_556 2.989(4) ?
C21 O9 . 1.231(4) ?
C21 O10 . 1.291(4) ?
C21 C22 . 1.512(5) ?
C22 C23 . 1.513(5) ?
C22 H22A . 0.9700 ?
C22 H22B . 0.9700 ?
C23 C24 . 1.380(6) ?
C23 C28 . 1.398(5) ?
C24 C25 . 1.377(6) ?
C24 H24 . 0.9300 ?
C25 C26 . 1.383(6) ?
C25 H25 . 0.9300 ?
C26 C27 . 1.371(6) ?
C26 H26 . 0.9300 ?
C27 C28 . 1.389(5) ?
C27 C29 . 1.507(5) ?
C28 H28 . 0.9300 ?
C29 C30 . 1.507(5) ?
C29 H29A . 0.9700 ?
C29 H29B . 0.9700 ?
C30 O11 . 1.233(4) ?
C30 O12 . 1.266(4) ?
C30 Ce1 1_565 3.001(4) ?
O1 Ce1 2_766 2.465(3) ?
O2 Ce2 1_545 2.412(3) ?
O7 Ce2 1_556 2.590(3) ?
O8 Ce2 2_677 2.494(3) ?
O8 Ce2 1_556 2.645(3) ?
O11 Ce1 1_565 2.482(3) ?
O12 Ce1 2_787 2.448(2) ?
O12 Ce1 1_565 2.764(3) ?
O13 H1W . 0.864(10) ?
O13 H2W . 0.86(5) ?
O14 H3W . 0.86(4) ?
O14 H4W . 0.87(4) ?
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
O13 H1W O6 2_777 0.860(10) 2.03(2) 2.860(4) 161(4)
O14 H4W O1 2_766 0.87(4) 2.23(2) 3.051(4) 159(5)
O14 H3W O9 2_776 0.86(4) 2.62(4) 3.180(4) 123(4)
O14 H3W O1 1_565 0.86(4) 2.07(5) 2.873(4) 155(5)
O13 H2W O9 . 0.86(5) 2.81(7) 3.037(4) 97(5)
O13 H2W O1 2_766 0.86(5) 2.75(5) 2.898(4) 91(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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O2 C1 C2 C3 . . . . 23.6(5) ?
O1 C1 C2 C3 . . . . -156.0(3) ?
C1 C2 C3 C4 . . . . -66.9(5) ?
C1 C2 C3 C8 . . . . 112.7(4) ?
C8 C3 C4 C5 . . . . -1.1(6) ?
C2 C3 C4 C5 . . . . 178.5(4) ?
C3 C4 C5 C6 . . . . 0.8(7) ?
C4 C5 C6 C7 . . . . 0.5(7) ?
C5 C6 C7 C8 . . . . -1.5(7) ?
C5 C6 C7 C9 . . . . -179.4(4) ?
C6 C7 C8 C3 . . . . 1.2(6) ?
C9 C7 C8 C3 . . . . 179.1(4) ?
C4 C3 C8 C7 . . . . 0.1(6) ?
C2 C3 C8 C7 . . . . -179.5(4) ?
C6 C7 C9 C10 . . . . -62.4(6) ?
C8 C7 C9 C10 . . . . 119.7(5) ?
C7 C9 C10 O4 . . . . -20.7(7) ?
C7 C9 C10 O3 . . . . 161.6(4) ?
O5 C11 C12 C13 . . . . 170.6(4) ?
O6 C11 C12 C13 . . . . -10.1(6) ?
C11 C12 C13 C14 . . . . -59.1(6) ?
C11 C12 C13 C18 . . . . 123.2(4) ?
C18 C13 C14 C15 . . . . -0.3(7) ?
C12 C13 C14 C15 . . . . -178.1(5) ?
C13 C14 C15 C16 . . . . 1.1(9) ?
C14 C15 C16 C17 . . . . -1.8(9) ?
C15 C16 C17 C18 . . . . 1.6(8) ?
C15 C16 C17 C19 . . . . -178.8(5) ?
C16 C17 C18 C13 . . . . -0.7(6) ?
C19 C17 C18 C13 . . . . 179.7(4) ?
C14 C13 C18 C17 . . . . 0.1(6) ?
C12 C13 C18 C17 . . . . 177.9(4) ?
C16 C17 C19 C20 . . . . 70.5(6) ?
C18 C17 C19 C20 . . . . -109.9(5) ?
C17 C19 C20 O7 . . . . -8.7(6) ?
C17 C19 C20 O8 . . . . 173.7(4) ?
O9 C21 C22 C23 . . . . 3.2(6) ?
O10 C21 C22 C23 . . . . -178.3(3) ?
C21 C22 C23 C24 . . . . 65.8(5) ?
C21 C22 C23 C28 . . . . -114.4(4) ?
C28 C23 C24 C25 . . . . 0.7(6) ?
C22 C23 C24 C25 . . . . -179.5(4) ?
C23 C24 C25 C26 . . . . 0.2(7) ?
C24 C25 C26 C27 . . . . -1.1(7) ?
C25 C26 C27 C28 . . . . 1.1(6) ?
C25 C26 C27 C29 . . . . -176.6(4) ?
C26 C27 C28 C23 . . . . -0.3(6) ?
C29 C27 C28 C23 . . . . 177.4(4) ?
C24 C23 C28 C27 . . . . -0.6(6) ?
C22 C23 C28 C27 . . . . 179.6(4) ?
C26 C27 C29 C30 . . . . 80.0(5) ?
C28 C27 C29 C30 . . . . -97.7(5) ?
C27 C29 C30 O11 . . . . 6.5(6) ?
C27 C29 C30 O12 . . . . -172.7(4) ?
O2 C1 O1 Ce1 . . . 2_766 174.8(3) ?
C2 C1 O1 Ce1 . . . 2_766 -5.6(7) ?
O1 C1 O2 Ce2 . . . 1_545 -39.5(7) ?
C2 C1 O2 Ce2 . . . 1_545 141.0(4) ?
O4 C10 O3 Ce1 . . . . 158.7(4) ?
C9 C10 O3 Ce1 . . . . -23.6(8) ?
O4 C10 O3 Ce2 . . . . -4.4(4) ?
C9 C10 O3 Ce2 . . . . 173.4(4) ?
O12 Ce1 O3 C10 2_787 . . . -100.0(6) ?
O1 Ce1 O3 C10 2_766 . . . 100.2(6) ?
O11 Ce1 O3 C10 1_545 . . . 11.8(6) ?
O6 Ce1 O3 C10 . . . . -80.9(6) ?
O13 Ce1 O3 C10 . . . . 77.0(6) ?
O9 Ce1 O3 C10 . . . . 165.4(6) ?
O10 Ce1 O3 C10 . . . . -167.3(6) ?
O12 Ce1 O3 C10 1_545 . . . -12.3(6) ?
C30 Ce1 O3 C10 1_545 . . . 0.9(6) ?
O12 Ce1 O3 Ce2 2_787 . . . 61.73(18) ?
O1 Ce1 O3 Ce2 2_766 . . . -98.04(11) ?
O11 Ce1 O3 Ce2 1_545 . . . 173.59(13) ?
O6 Ce1 O3 Ce2 . . . . 80.89(11) ?
O13 Ce1 O3 Ce2 . . . . -121.29(15) ?
O9 Ce1 O3 Ce2 . . . . -32.85(13) ?
O10 Ce1 O3 Ce2 . . . . -5.56(9) ?
O12 Ce1 O3 Ce2 1_545 . . . 149.44(9) ?
C30 Ce1 O3 Ce2 1_545 . . . 162.69(11) ?
O2 Ce2 O3 C10 1_565 . . . -128.2(2) ?
O5 Ce2 O3 C10 . . . . 94.8(2) ?
O8 Ce2 O3 C10 2_677 . . . 114.8(2) ?
O10 Ce2 O3 C10 . . . . 178.1(2) ?
O4 Ce2 O3 C10 . . . . 2.4(2) ?
O14 Ce2 O3 C10 . . . . -85.8(2) ?
O7 Ce2 O3 C10 1_554 . . . -41.1(2) ?
O8 Ce2 O3 C10 1_554 . . . 16.5(3) ?
C20 Ce2 O3 C10 1_554 . . . -15.0(3) ?
O2 Ce2 O3 Ce1 1_565 . . . 59.62(14) ?
O5 Ce2 O3 Ce1 . . . . -77.39(11) ?
O8 Ce2 O3 Ce1 2_677 . . . -57.48(16) ?
O10 Ce2 O3 Ce1 . . . . 5.85(9) ?
O4 Ce2 O3 Ce1 . . . . -169.87(16) ?
O14 Ce2 O3 Ce1 . . . . 101.99(12) ?
O7 Ce2 O3 Ce1 1_554 . . . 146.68(10) ?
O8 Ce2 O3 Ce1 1_554 . . . -155.72(8) ?
C20 Ce2 O3 Ce1 1_554 . . . 172.81(11) ?
O3 C10 O4 Ce2 . . . . 4.4(4) ?
C9 C10 O4 Ce2 . . . . -173.2(4) ?
O2 Ce2 O4 C10 1_565 . . . 94.5(3) ?
O5 Ce2 O4 C10 . . . . -73.3(2) ?
O8 Ce2 O4 C10 2_677 . . . -124.9(2) ?
O10 Ce2 O4 C10 . . . . -7.0(3) ?
O14 Ce2 O4 C10 . . . . 68.4(2) ?
O7 Ce2 O4 C10 1_554 . . . 138.2(2) ?
O3 Ce2 O4 C10 . . . . -2.4(2) ?
O8 Ce2 O4 C10 1_554 . . . -171.6(2) ?
C20 Ce2 O4 C10 1_554 . . . 163.0(3) ?
O6 C11 O5 Ce2 . . . . 37.2(7) ?
C12 C11 O5 Ce2 . . . . -143.5(4) ?
O2 Ce2 O5 C11 1_565 . . . -99.8(5) ?
O8 Ce2 O5 C11 2_677 . . . -149.8(5) ?
O10 Ce2 O5 C11 . . . . -56.8(5) ?
O4 Ce2 O5 C11 . . . . 67.8(5) ?
O14 Ce2 O5 C11 . . . . 15.4(5) ?
O7 Ce2 O5 C11 1_554 . . . 119.9(4) ?
O3 Ce2 O5 C11 . . . . 16.2(4) ?
O8 Ce2 O5 C11 1_554 . . . 147.9(5) ?
C20 Ce2 O5 C11 1_554 . . . 134.6(4) ?
O5 C11 O6 Ce1 . . . . -28.8(6) ?
C12 C11 O6 Ce1 . . . . 152.0(3) ?
O3 Ce1 O6 C11 . . . . -25.8(3) ?
O12 Ce1 O6 C11 2_787 . . . 142.7(4) ?
O1 Ce1 O6 C11 2_766 . . . -24.1(4) ?
O11 Ce1 O6 C11 1_545 . . . -101.8(4) ?
O13 Ce1 O6 C11 . . . . -179.6(3) ?
O9 Ce1 O6 C11 . . . . 79.8(4) ?
O10 Ce1 O6 C11 . . . . 46.0(3) ?
O12 Ce1 O6 C11 1_545 . . . -150.1(4) ?
C30 Ce1 O6 C11 1_545 . . . -125.2(4) ?
O8 C20 O7 Ce2 . . . 1_556 8.7(4) ?
C19 C20 O7 Ce2 . . . 1_556 -168.8(3) ?
O7 C20 O8 Ce2 . . . 2_677 118.5(4) ?
C19 C20 O8 Ce2 . . . 2_677 -63.9(5) ?
Ce2 C20 O8 Ce2 1_556 . . 2_677 126.9(3) ?
O7 C20 O8 Ce2 . . . 1_556 -8.5(4) ?
C19 C20 O8 Ce2 . . . 1_556 169.1(3) ?
O10 C21 O9 Ce1 . . . . -10.2(4) ?
C22 C21 O9 Ce1 . . . . 168.2(3) ?
O3 Ce1 O9 C21 . . . . 40.0(2) ?
O12 Ce1 O9 C21 2_787 . . . -102.8(2) ?
O1 Ce1 O9 C21 2_766 . . . 102.3(2) ?
O11 Ce1 O9 C21 1_545 . . . 143.4(2) ?
O6 Ce1 O9 C21 . . . . -40.1(2) ?
O13 Ce1 O9 C21 . . . . 175.9(2) ?
O10 Ce1 O9 C21 . . . . 5.7(2) ?
O12 Ce1 O9 C21 1_545 . . . -142.6(2) ?
C30 Ce1 O9 C21 1_545 . . . -169.3(2) ?
O9 C21 O10 Ce2 . . . . -124.7(4) ?
C22 C21 O10 Ce2 . . . . 56.8(6) ?
O9 C21 O10 Ce1 . . . . 9.9(4) ?
C22 C21 O10 Ce1 . . . . -168.6(3) ?
O2 Ce2 O10 C21 1_565 . . . -9.9(5) ?
O5 Ce2 O10 C21 . . . . -163.4(5) ?
O8 Ce2 O10 C21 2_677 . . . -91.3(5) ?
O4 Ce2 O10 C21 . . . . 129.7(5) ?
O14 Ce2 O10 C21 . . . . 62.0(5) ?
O7 Ce2 O10 C21 1_554 . . . 20.1(6) ?
O3 Ce2 O10 C21 . . . . 125.9(5) ?
O8 Ce2 O10 C21 1_554 . . . -88.0(5) ?
C20 Ce2 O10 C21 1_554 . . . -17.6(7) ?
O2 Ce2 O10 Ce1 1_565 . . . -141.20(12) ?
O5 Ce2 O10 Ce1 . . . . 65.30(10) ?
O8 Ce2 O10 Ce1 2_677 . . . 137.37(11) ?
O4 Ce2 O10 Ce1 . . . . -1.62(14) ?
O14 Ce2 O10 Ce1 . . . . -69.27(11) ?
O7 Ce2 O10 Ce1 1_554 . . . -111.17(16) ?
O3 Ce2 O10 Ce1 . . . . -5.37(9) ?
O8 Ce2 O10 Ce1 1_554 . . . 140.76(15) ?
C20 Ce2 O10 Ce1 1_554 . . . -148.9(3) ?
O3 Ce1 O10 C21 . . . . -151.6(2) ?
O12 Ce1 O10 C21 2_787 . . . 61.2(2) ?
O1 Ce1 O10 C21 2_766 . . . -80.3(2) ?
O11 Ce1 O10 C21 1_545 . . . -153.0(2) ?
O6 Ce1 O10 C21 . . . . 134.7(2) ?
O13 Ce1 O10 C21 . . . . -16.5(2) ?
O9 Ce1 O10 C21 . . . . -5.4(2) ?
O12 Ce1 O10 C21 1_545 . . . 92.7(3) ?
C30 Ce1 O10 C21 1_545 . . . 165.4(3) ?
O3 Ce1 O10 Ce2 . . . . 5.70(9) ?
O12 Ce1 O10 Ce2 2_787 . . . -141.55(11) ?
O1 Ce1 O10 Ce2 2_766 . . . 76.92(11) ?
O11 Ce1 O10 Ce2 1_545 . . . 4.2(2) ?
O6 Ce1 O10 Ce2 . . . . -68.03(11) ?
O13 Ce1 O10 Ce2 . . . . 140.74(11) ?
O9 Ce1 O10 Ce2 . . . . 151.85(16) ?
O12 Ce1 O10 Ce2 1_545 . . . -110.06(18) ?
C30 Ce1 O10 Ce2 1_545 . . . -37.3(4) ?
O12 C30 O11 Ce1 . . . 1_565 1.3(4) ?
C29 C30 O11 Ce1 . . . 1_565 -177.9(3) ?
O11 C30 O12 Ce1 . . . 2_787 162.1(5) ?
C29 C30 O12 Ce1 . . . 2_787 -18.7(9) ?
Ce1 C30 O12 Ce1 1_565 . . 2_787 163.2(7) ?
O11 C30 O12 Ce1 . . . 1_565 -1.1(4) ?
C29 C30 O12 Ce1 . . . 1_565 178.0(4) ?
