#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:28:27 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180436 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/05/7210560.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_7210560
loop_
_publ_author_name
'Li, Zhao-Hao'
'Zhang, Tian'
'Xue, Li-Ping'
'Miao, Shao-Bin'
'Zhao, Bang-Tun'
'Kan, Jian'
'Su, Wei-Ping'
_publ_section_title
;
 Three-dimensional pillared layered supramolecular networks comprising
 polymeric layers and tetrameric {H2O}4 pillars
;
_journal_issue                   37
_journal_name_full               CrystEngComm
_journal_page_first              7423
_journal_paper_doi               10.1039/c3ce40645h
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C18 H12 Ce2 O15 S3'
_chemical_formula_weight         844.70
_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                100.3860(10)
_cell_angle_beta                 102.3950(10)
_cell_angle_gamma                103.0420(10)
_cell_formula_units_Z            2
_cell_length_a                   9.0536(11)
_cell_length_b                   10.4806(12)
_cell_length_c                   13.4765(16)
_cell_measurement_reflns_used    6706
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      0.494
_cell_measurement_theta_min      0.201
_cell_volume                     1181.0(2)
_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, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0161
_diffrn_reflns_av_sigmaI/netI    0.0229
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8802
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.40
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.149
_exptl_absorpt_correction_T_max  0.5390
_exptl_absorpt_correction_T_min  0.2811
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.375
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.073
_refine_diff_density_min         -1.063
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4361
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0229
_refine_ls_R_factor_gt           0.0210
_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)+(0.0206P)²+2.9403P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0514
_refine_ls_wR_factor_ref         0.0526
_reflns_number_gt                4060
_reflns_number_total             4361
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40645h.txt
_cod_data_source_block           c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7210560
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
Ce1 Ce 1.02561(2) 0.213176(18) 0.023145(14) 0.01361(6) Uani 1 1 d .
Ce2 Ce 0.64075(2) 0.394193(18) -0.078584(14) 0.01336(6) Uani 1 1 d .
S1 S 0.95730(16) 0.62986(15) 0.42296(8) 0.0460(3) Uani 1 1 d .
S2 S 0.7759(2) -0.02173(17) -0.48627(9) 0.0757(6) Uani 1 1 d .
S3 S 0.6413(2) 0.17788(16) 0.35413(10) 0.0623(4) Uani 1 1 d .
O1 O 1.1330(3) 0.4719(2) 0.14002(19) 0.0204(5) Uani 1 1 d .
O2 O 0.8789(3) 0.3968(2) 0.06792(19) 0.0199(5) Uani 1 1 d .
O3 O 0.8006(3) 0.6341(2) 0.05222(18) 0.0178(5) Uani 1 1 d .
O4 O 0.6511(3) 0.7164(2) 0.14566(19) 0.0209(5) Uani 1 1 d .
O5 O 0.8878(3) -0.2017(3) -0.2136(2) 0.0292(6) Uani 1 1 d .
O6 O 0.9474(3) -0.0008(2) -0.10735(19) 0.0207(5) Uani 1 1 d .
O7 O 0.8340(3) 0.2315(2) -0.12910(19) 0.0212(5) Uani 1 1 d .
O8 O 0.6210(3) 0.2292(3) -0.2455(2) 0.0265(6) Uani 1 1 d .
O9 O 0.7752(3) 0.1109(2) 0.0541(2) 0.0236(6) Uani 1 1 d .
O10 O 0.5747(3) 0.1843(2) -0.01661(19) 0.0197(5) Uani 1 1 d .
O11 O 0.5372(3) 0.4275(2) 0.07732(18) 0.0176(5) Uani 1 1 d .
O12 O 0.4482(3) 0.4785(3) 0.2137(2) 0.0280(6) Uani 1 1 d .
O13 O 1.2755(3) 0.1536(3) 0.0263(2) 0.0273(6) Uani 1 1 d .
H1W H 1.3531 0.1903 0.0064 0.041 Uiso 1 1 d R
H2W H 1.2844 0.0747 0.0241 0.041 Uiso 1 1 d R
O14 O 0.5317(7) 0.3494(7) 0.5649(4) 0.119(2) Uani 1 1 d .
H3W H 0.5252 0.3146 0.6164 0.179 Uiso 1 1 d R
H4W H 0.5783 0.4306 0.5699 0.179 Uiso 1 1 d R
O15 O 0.7022(7) 0.5999(7) 0.5860(5) 0.132(2) Uani 1 1 d .
H5W H 0.7452 0.6636 0.6405 0.199 Uiso 1 1 d R
H6W H 0.6440 0.6257 0.5399 0.199 Uiso 1 1 d R
C1 C 1.0336(5) 0.5498(4) 0.3319(3) 0.0319(9) Uani 1 1 d .
H1 H 1.1119 0.5069 0.3478 0.038 Uiso 1 1 calc R
C2 C 0.9653(4) 0.5568(4) 0.2335(3) 0.0188(7) Uani 1 1 d .
C3 C 0.8513(4) 0.6327(4) 0.2321(3) 0.0187(7) Uani 1 1 d .
C4 C 0.8369(5) 0.6775(4) 0.3300(3) 0.0321(9) Uani 1 1 d .
H4 H 0.7688 0.7284 0.3445 0.039 Uiso 1 1 calc R
C5 C 0.9944(4) 0.4746(3) 0.1406(3) 0.0156(7) Uani 1 1 d .
C6 C 0.7603(4) 0.6638(3) 0.1381(3) 0.0155(7) Uani 1 1 d .
C7 C 0.8501(8) -0.0890(5) -0.3868(3) 0.0569(16) Uani 1 1 d .
H7 H 0.8921 -0.1621 -0.3963 0.068 Uiso 1 1 calc R
C8 C 0.8413(5) -0.0244(4) -0.2919(3) 0.0271(8) Uani 1 1 d .
C9 C 0.7691(5) 0.0837(4) -0.3014(3) 0.0235(8) Uani 1 1 d .
C10 C 0.7256(6) 0.0930(5) -0.4023(3) 0.0415(12) Uani 1 1 d .
H10 H 0.6742 0.1550 -0.4232 0.050 Uiso 1 1 calc R
C11 C 0.8941(4) -0.0788(4) -0.1995(3) 0.0191(7) Uani 1 1 d .
C12 C 0.7388(4) 0.1858(3) -0.2198(3) 0.0178(7) Uani 1 1 d .
C13 C 0.6796(6) 0.1256(5) 0.2373(4) 0.0439(12) Uani 1 1 d .
H13 H 0.7228 0.0541 0.2225 0.053 Uiso 1 1 calc R
C14 C 0.6399(4) 0.1998(4) 0.1682(3) 0.0228(8) Uani 1 1 d .
C15 C 0.5776(4) 0.3054(4) 0.2125(3) 0.0216(8) Uani 1 1 d .
C16 C 0.5752(6) 0.3046(5) 0.3133(3) 0.0393(11) Uani 1 1 d .
H16 H 0.5411 0.3663 0.3551 0.047 Uiso 1 1 calc R
C17 C 0.6626(4) 0.1640(3) 0.0609(3) 0.0189(7) Uani 1 1 d .
C18 C 0.5179(4) 0.4088(3) 0.1653(3) 0.0176(7) Uani 1 1 d .
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
O9 Ce1 O6 80.36(8) . .
O9 Ce1 O7 77.47(8) . .
O6 Ce1 O7 72.26(8) . .
O9 Ce1 O13 136.10(8) . .
O6 Ce1 O13 76.10(9) . .
O7 Ce1 O13 127.50(9) . .
O9 Ce1 O3 154.12(8) . 2_765
O6 Ce1 O3 102.64(8) . 2_765
O7 Ce1 O3 79.05(8) . 2_765
O13 Ce1 O3 68.33(8) . 2_765
O9 Ce1 O5 78.56(9) . 2_755
O6 Ce1 O5 116.07(8) . 2_755
O7 Ce1 O5 152.73(9) . 2_755
O13 Ce1 O5 79.34(9) . 2_755
O3 Ce1 O5 120.91(8) 2_765 2_755
O9 Ce1 O2 69.45(8) . .
O6 Ce1 O2 132.79(8) . .
O7 Ce1 O2 66.45(8) . .
O13 Ce1 O2 149.12(8) . .
O3 Ce1 O2 91.25(8) 2_765 .
O5 Ce1 O2 92.98(8) 2_755 .
O9 Ce1 O6 71.05(8) . 2_755
O6 Ce1 O6 66.74(9) . 2_755
O7 Ce1 O6 131.38(8) . 2_755
O13 Ce1 O6 65.73(8) . 2_755
O3 Ce1 O6 134.06(7) 2_765 2_755
O5 Ce1 O6 49.34(8) 2_755 2_755
O2 Ce1 O6 129.77(7) . 2_755
O9 Ce1 O1 108.06(8) . .
O6 Ce1 O1 169.06(8) . .
O7 Ce1 O1 102.26(8) . .
O13 Ce1 O1 101.07(8) . .
O3 Ce1 O1 66.70(7) 2_765 .
O5 Ce1 O1 73.21(8) 2_755 .
O2 Ce1 O1 48.37(7) . .
O6 Ce1 O1 122.09(7) 2_755 .
O9 Ce1 C11 74.48(9) . 2_755
O6 Ce1 C11 91.88(9) . 2_755
O7 Ce1 C11 149.73(9) . 2_755
O13 Ce1 C11 69.89(9) . 2_755
O3 Ce1 C11 130.48(9) 2_765 2_755
O5 Ce1 C11 24.25(9) 2_755 2_755
O2 Ce1 C11 112.77(8) . 2_755
O6 Ce1 C11 25.14(8) 2_755 2_755
O1 Ce1 C11 97.07(8) . 2_755
O11 Ce2 O10 67.60(8) . .
O11 Ce2 O4 74.77(8) . 2_665
O10 Ce2 O4 70.62(8) . 2_665
O11 Ce2 O8 144.46(8) . .
O10 Ce2 O8 82.47(8) . .
O4 Ce2 O8 77.57(8) 2_665 .
O11 Ce2 O12 114.88(8) . 2_665
O10 Ce2 O12 145.41(9) . 2_665
O4 Ce2 O12 76.85(9) 2_665 2_665
O8 Ce2 O12 79.35(8) . 2_665
O11 Ce2 O2 78.62(8) . .
O10 Ce2 O2 71.65(8) . .
O4 Ce2 O2 139.83(8) 2_665 .
O8 Ce2 O2 110.54(8) . .
O12 Ce2 O2 142.58(8) 2_665 .
O11 Ce2 O1 135.85(8) . 2_765
O10 Ce2 O1 138.39(7) . 2_765
O4 Ce2 O1 139.11(8) 2_665 2_765
O8 Ce2 O1 79.47(8) . 2_765
O12 Ce2 O1 65.92(8) 2_665 2_765
O2 Ce2 O1 80.16(8) . 2_765
O11 Ce2 O3 69.92(7) . .
O10 Ce2 O3 122.49(8) . .
O4 Ce2 O3 130.56(7) 2_665 .
O8 Ce2 O3 145.42(8) . .
O12 Ce2 O3 87.71(8) 2_665 .
O2 Ce2 O3 63.38(7) . .
O1 Ce2 O3 65.99(7) 2_765 .
O11 Ce2 O11 66.09(8) . 2_665
O10 Ce2 O11 122.71(7) . 2_665
O4 Ce2 O11 66.23(7) 2_665 2_665
O8 Ce2 O11 121.03(7) . 2_665
O12 Ce2 O11 48.88(7) 2_665 2_665
O2 Ce2 O11 127.37(7) . 2_665
O1 Ce2 O11 98.66(7) 2_765 2_665
O3 Ce2 O11 68.31(7) . 2_665
O11 Ce2 O7 129.26(7) . .
O10 Ce2 O7 70.20(7) . .
O4 Ce2 O7 115.60(7) 2_665 .
O8 Ce2 O7 48.44(7) . .
O12 Ce2 O7 115.83(7) 2_665 .
O2 Ce2 O7 62.16(7) . .
O1 Ce2 O7 69.74(7) 2_765 .
O3 Ce2 O7 113.44(7) . .
O11 Ce2 O7 164.61(7) 2_665 .
O11 Ce2 C18 91.02(8) . 2_665
O10 Ce2 C18 139.91(8) . 2_665
O4 Ce2 C18 71.18(8) 2_665 2_665
O8 Ce2 C18 100.77(9) . 2_665
O12 Ce2 C18 24.02(8) 2_665 2_665
O2 Ce2 C18 139.19(8) . 2_665
O1 Ce2 C18 80.56(8) 2_765 2_665
O3 Ce2 C18 75.94(8) . 2_665
O11 Ce2 C18 24.93(8) 2_665 2_665
O7 Ce2 C18 139.70(8) . 2_665
C4 S1 C1 91.94(19) . .
C10 S2 C7 91.4(2) . .
C16 S3 C13 91.7(2) . .
C5 O1 Ce2 136.6(2) . 2_765
C5 O1 Ce1 90.7(2) . .
Ce2 O1 Ce1 110.11(8) 2_765 .
C5 O2 Ce2 143.0(2) . .
C5 O2 Ce1 94.75(19) . .
Ce2 O2 Ce1 115.77(9) . .
C6 O3 Ce1 127.9(2) . 2_765
C6 O3 Ce2 116.7(2) . .
Ce1 O3 Ce2 114.48(9) 2_765 .
C6 O4 Ce2 127.8(2) . 2_665
C11 O5 Ce1 99.1(2) . 2_755
C11 O6 Ce1 155.8(2) . .
C11 O6 Ce1 90.92(19) . 2_755
Ce1 O6 Ce1 113.26(9) . 2_755
C12 O7 Ce1 153.5(2) . .
C12 O7 Ce2 88.33(19) . .
Ce1 O7 Ce2 113.99(9) . .
C12 O8 Ce2 102.2(2) . .
C17 O9 Ce1 127.7(2) . .
C17 O10 Ce2 122.4(2) . .
C18 O11 Ce2 155.2(2) . .
C18 O11 Ce2 90.85(19) . 2_665
Ce2 O11 Ce2 113.91(8) . 2_665
C18 O12 Ce2 100.2(2) . 2_665
Ce1 O13 H1W 129.7 . .
Ce1 O13 H2W 123.4 . .
H1W O13 H2W 102.8 . .
H3W O14 H4W 124.7 . .
H5W O15 H6W 110.4 . .
C2 C1 S1 111.7(3) . .
C2 C1 H1 124.2 . .
S1 C1 H1 124.2 . .
C1 C2 C3 112.3(3) . .
C1 C2 C5 120.4(3) . .
C3 C2 C5 126.6(3) . .
C4 C3 C2 111.6(3) . .
C4 C3 C6 122.4(3) . .
C2 C3 C6 126.0(3) . .
C3 C4 S1 112.5(3) . .
C3 C4 H4 123.8 . .
S1 C4 H4 123.8 . .
O1 C5 O2 120.1(3) . .
O1 C5 C2 119.9(3) . .
O2 C5 C2 119.6(3) . .
O4 C6 O3 123.8(3) . .
O4 C6 C3 119.3(3) . .
O3 C6 C3 116.9(3) . .
C8 C7 S2 112.9(3) . .
C8 C7 H7 123.6 . .
S2 C7 H7 123.6 . .
C7 C8 C9 111.2(3) . .
C7 C8 C11 118.0(3) . .
C9 C8 C11 130.7(3) . .
C10 C9 C8 112.0(3) . .
C10 C9 C12 116.9(3) . .
C8 C9 C12 131.1(3) . .
C9 C10 S2 112.5(3) . .
C9 C10 H10 123.7 . .
S2 C10 H10 123.7 . .
O5 C11 O6 120.4(3) . .
O5 C11 C8 118.9(3) . .
O6 C11 C8 120.6(3) . .
O5 C11 Ce1 56.66(18) . 2_755
O6 C11 Ce1 63.94(18) . 2_755
C8 C11 Ce1 174.3(3) . 2_755
O8 C12 O7 121.0(3) . .
O8 C12 C9 118.2(3) . .
O7 C12 C9 120.7(3) . .
C14 C13 S3 112.5(3) . .
C14 C13 H13 123.8 . .
S3 C13 H13 123.8 . .
C13 C14 C15 111.9(4) . .
C13 C14 C17 118.9(3) . .
C15 C14 C17 129.2(3) . .
C16 C15 C14 111.3(3) . .
C16 C15 C18 118.4(3) . .
C14 C15 C18 130.3(3) . .
C15 C16 S3 112.7(3) . .
C15 C16 H16 123.7 . .
S3 C16 H16 123.7 . .
O10 C17 O9 122.9(3) . .
O10 C17 C14 121.3(3) . .
O9 C17 C14 115.8(3) . .
O12 C18 O11 119.7(3) . .
O12 C18 C15 118.9(3) . .
O11 C18 C15 121.4(3) . .
O12 C18 Ce2 55.76(17) . 2_665
O11 C18 Ce2 64.22(17) . 2_665
C15 C18 Ce2 172.6(2) . 2_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ce1 O9 2.435(2) .
Ce1 O6 2.440(2) .
Ce1 O7 2.454(2) .
Ce1 O13 2.473(2) .
Ce1 O3 2.491(2) 2_765
Ce1 O5 2.551(3) 2_755
Ce1 O2 2.629(2) .
Ce1 O6 2.709(2) 2_755
Ce1 O1 2.719(2) .
Ce1 C11 3.015(3) 2_755
Ce2 O11 2.479(2) .
Ce2 O10 2.486(2) .
Ce2 O4 2.521(2) 2_665
Ce2 O8 2.523(2) .
Ce2 O12 2.545(3) 2_665
Ce2 O2 2.583(2) .
Ce2 O1 2.588(2) 2_765
Ce2 O3 2.681(2) .
Ce2 O11 2.729(2) 2_665
Ce2 O7 2.806(2) .
Ce2 C18 3.030(3) 2_665
S1 C4 1.700(4) .
S1 C1 1.715(4) .
S2 C10 1.706(4) .
S2 C7 1.708(5) .
S3 C16 1.704(4) .
S3 C13 1.706(5) .
O1 C5 1.263(4) .
O1 Ce2 2.588(2) 2_765
O2 C5 1.267(4) .
O3 C6 1.293(4) .
O3 Ce1 2.491(2) 2_765
O4 C6 1.249(4) .
O4 Ce2 2.521(2) 2_665
O5 C11 1.254(4) .
O5 Ce1 2.551(3) 2_755
O6 C11 1.281(4) .
O6 Ce1 2.709(2) 2_755
O7 C12 1.272(4) .
O8 C12 1.257(4) .
O9 C17 1.279(4) .
O10 C17 1.253(4) .
O11 C18 1.278(4) .
O11 Ce2 2.729(2) 2_665
O12 C18 1.254(4) .
O12 Ce2 2.545(3) 2_665
O13 H1W 0.8430 .
O13 H2W 0.8450 .
O14 H3W 0.8462 .
O14 H4W 0.8442 .
O15 H5W 0.8489 .
O15 H6W 0.8494 .
C1 C2 1.360(5) .
C1 H1 0.9300 .
C2 C3 1.437(5) .
C2 C5 1.495(5) .
C3 C4 1.363(5) .
C3 C6 1.487(5) .
C4 H4 0.9300 .
C7 C8 1.362(6) .
C7 H7 0.9300 .
C8 C9 1.442(5) .
C8 C11 1.493(5) .
C9 C10 1.361(5) .
C9 C12 1.505(5) .
C10 H10 0.9300 .
C11 Ce1 3.015(3) 2_755
C13 C14 1.359(6) .
C13 H13 0.9300 .
C14 C15 1.445(5) .
C14 C17 1.497(5) .
C15 C16 1.364(5) .
C15 C18 1.495(5) .
C16 H16 0.9300 .
C18 Ce2 3.030(3) 2_665
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
O13 H1W O10 0.84 2.11 2.850(3) 146.8 1_655
O13 H1W O4 0.84 2.42 3.010(4) 127.5 2_765
O13 H1W O11 0.84 2.54 3.138(3) 128.7 1_655
O13 H2W O9 0.84 1.93 2.682(3) 147.7 2_755
O14 H3W O8 0.85 2.30 3.083(6) 154.5 1_556
O14 H4W O15 0.84 1.82 2.659(10) 172.6 .
O15 H5W O5 0.85 2.15 2.982(7) 167.5 1_566
O15 H6W O14 0.85 1.99 2.820(8) 166.5 2_666
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_4
O9 Ce1 O1 C5 -24.8(2) . .
O6 Ce1 O1 C5 114.6(4) . .
O7 Ce1 O1 C5 55.8(2) . .
O13 Ce1 O1 C5 -171.54(19) . .
O3 Ce1 O1 C5 128.1(2) 2_765 .
O5 Ce1 O1 C5 -96.4(2) 2_755 .
O2 Ce1 O1 C5 13.57(18) . .
O6 Ce1 O1 C5 -103.36(19) 2_755 .
C11 Ce1 O1 C5 -100.74(19) 2_755 .
O9 Ce1 O1 Ce2 -165.91(9) . 2_765
O6 Ce1 O1 Ce2 -26.5(4) . 2_765
O7 Ce1 O1 Ce2 -85.27(10) . 2_765
O13 Ce1 O1 Ce2 47.37(11) . 2_765
O3 Ce1 O1 Ce2 -13.04(8) 2_765 2_765
O5 Ce1 O1 Ce2 122.54(11) 2_755 2_765
O2 Ce1 O1 Ce2 -127.53(13) . 2_765
O6 Ce1 O1 Ce2 115.55(9) 2_755 2_765
C11 Ce1 O1 Ce2 118.17(10) 2_755 2_765
O11 Ce2 O2 C5 -80.3(4) . .
O10 Ce2 O2 C5 -150.3(4) . .
O4 Ce2 O2 C5 -129.5(3) 2_665 .
O8 Ce2 O2 C5 135.5(4) . .
O12 Ce2 O2 C5 36.0(4) 2_665 .
O1 Ce2 O2 C5 60.7(4) 2_765 .
O3 Ce2 O2 C5 -7.3(3) . .
O11 Ce2 O2 C5 -32.7(4) 2_665 .
O7 Ce2 O2 C5 132.9(4) . .
C18 Ce2 O2 C5 -2.2(4) 2_665 .
O11 Ce2 O2 Ce1 137.04(11) . .
O10 Ce2 O2 Ce1 67.08(10) . .
O4 Ce2 O2 Ce1 87.86(14) 2_665 .
O8 Ce2 O2 Ce1 -7.16(13) . .
O12 Ce2 O2 Ce1 -106.65(13) 2_665 .
O1 Ce2 O2 Ce1 -81.91(10) 2_765 .
O3 Ce2 O2 Ce1 -149.88(12) . .
O11 Ce2 O2 Ce1 -175.33(7) 2_665 .
O7 Ce2 O2 Ce1 -9.72(8) . .
C18 Ce2 O2 Ce1 -144.81(11) 2_665 .
O9 Ce1 O2 C5 127.3(2) . .
O6 Ce1 O2 C5 -178.87(18) . .
O7 Ce1 O2 C5 -147.8(2) . .
O13 Ce1 O2 C5 -23.4(3) . .
O3 Ce1 O2 C5 -70.3(2) 2_765 .
O5 Ce1 O2 C5 50.7(2) 2_755 .
O6 Ce1 O2 C5 87.1(2) 2_755 .
O1 Ce1 O2 C5 -13.57(18) . .
C11 Ce1 O2 C5 65.2(2) 2_755 .
O9 Ce1 O2 Ce2 -74.14(11) . .
O6 Ce1 O2 Ce2 -20.36(16) . .
O7 Ce1 O2 Ce2 10.73(9) . .
O13 Ce1 O2 Ce2 135.14(14) . .
O3 Ce1 O2 Ce2 88.21(10) 2_765 .
O5 Ce1 O2 Ce2 -150.75(11) 2_755 .
O6 Ce1 O2 Ce2 -114.40(11) 2_755 .
O1 Ce1 O2 Ce2 144.94(15) . .
C11 Ce1 O2 Ce2 -136.28(10) 2_755 .
O11 Ce2 O3 C6 1.1(2) . .
O10 Ce2 O3 C6 -43.4(2) . .
O4 Ce2 O3 C6 48.2(2) 2_665 .
O8 Ce2 O3 C6 -173.9(2) . .
O12 Ce2 O3 C6 118.7(2) 2_665 .
O2 Ce2 O3 C6 -86.0(2) . .
O1 Ce2 O3 C6 -176.8(2) 2_765 .
O11 Ce2 O3 C6 72.5(2) 2_665 .
O7 Ce2 O3 C6 -124.1(2) . .
C18 Ce2 O3 C6 97.5(2) 2_665 .
O11 Ce2 O3 Ce1 -168.43(11) . 2_765
O10 Ce2 O3 Ce1 147.11(9) . 2_765
O4 Ce2 O3 Ce1 -121.35(10) 2_665 2_765
O8 Ce2 O3 Ce1 16.57(18) . 2_765
O12 Ce2 O3 Ce1 -50.85(10) 2_665 2_765
O2 Ce2 O3 Ce1 104.54(11) . 2_765
O1 Ce2 O3 Ce1 13.73(8) 2_765 2_765
O11 Ce2 O3 Ce1 -97.03(10) 2_665 2_765
O7 Ce2 O3 Ce1 66.40(11) . 2_765
C18 Ce2 O3 Ce1 -72.05(10) 2_665 2_765
O9 Ce1 O6 C11 103.7(6) . .
O7 Ce1 O6 C11 23.9(5) . .
O13 Ce1 O6 C11 -113.6(6) . .
O3 Ce1 O6 C11 -50.0(6) 2_765 .
O5 Ce1 O6 C11 175.9(5) 2_755 .
O2 Ce1 O6 C11 53.7(6) . .
O6 Ce1 O6 C11 177.2(6) 2_755 .
O1 Ce1 O6 C11 -37.4(8) . .
C11 Ce1 O6 C11 177.7(5) 2_755 .
O9 Ce1 O6 Ce1 -73.41(10) . 2_755
O7 Ce1 O6 Ce1 -153.24(12) . 2_755
O13 Ce1 O6 Ce1 69.24(10) . 2_755
O3 Ce1 O6 Ce1 132.80(9) 2_765 2_755
O5 Ce1 O6 Ce1 -1.30(13) 2_755 2_755
O2 Ce1 O6 Ce1 -123.43(10) . 2_755
O6 Ce1 O6 Ce1 0.000(1) 2_755 2_755
O1 Ce1 O6 Ce1 145.5(3) . 2_755
C11 Ce1 O6 Ce1 0.49(11) 2_755 2_755
O9 Ce1 O7 C12 -82.1(5) . .
O6 Ce1 O7 C12 1.6(5) . .
O13 Ce1 O7 C12 57.3(5) . .
O3 Ce1 O7 C12 108.8(5) 2_765 .
O5 Ce1 O7 C12 -111.1(5) 2_755 .
O2 Ce1 O7 C12 -154.9(5) . .
O6 Ce1 O7 C12 -31.8(5) 2_755 .
O1 Ce1 O7 C12 171.8(5) . .
C11 Ce1 O7 C12 -59.7(6) 2_755 .
O9 Ce1 O7 Ce2 63.09(10) . .
O6 Ce1 O7 Ce2 146.83(12) . .
O13 Ce1 O7 Ce2 -157.46(9) . .
O3 Ce1 O7 Ce2 -105.96(10) 2_765 .
O5 Ce1 O7 Ce2 34.1(2) 2_755 .
O2 Ce1 O7 Ce2 -9.73(8) . .
O6 Ce1 O7 Ce2 113.37(10) 2_755 .
O1 Ce1 O7 Ce2 -42.98(10) . .
C11 Ce1 O7 Ce2 85.49(18) 2_755 .
O11 Ce2 O7 C12 131.54(19) . .
O10 Ce2 O7 C12 96.4(2) . .
O4 Ce2 O7 C12 40.7(2) 2_665 .
O8 Ce2 O7 C12 -1.29(18) . .
O12 Ce2 O7 C12 -46.6(2) 2_665 .
O2 Ce2 O7 C12 175.5(2) . .
O1 Ce2 O7 C12 -95.1(2) 2_765 .
O3 Ce2 O7 C12 -145.86(19) . .
O11 Ce2 O7 C12 -52.6(4) 2_665 .
C18 Ce2 O7 C12 -50.0(2) 2_665 .
O11 Ce2 O7 Ce1 -33.69(14) . .
O10 Ce2 O7 Ce1 -68.88(10) . .
O4 Ce2 O7 Ce1 -124.58(10) 2_665 .
O8 Ce2 O7 Ce1 -166.52(16) . .
O12 Ce2 O7 Ce1 148.19(10) 2_665 .
O2 Ce2 O7 Ce1 10.27(8) . .
O1 Ce2 O7 Ce1 99.64(11) 2_765 .
O3 Ce2 O7 Ce1 48.90(11) . .
O11 Ce2 O7 Ce1 142.2(2) 2_665 .
C18 Ce2 O7 Ce1 144.75(11) 2_665 .
O11 Ce2 O8 C12 -101.0(2) . .
O10 Ce2 O8 C12 -68.8(2) . .
O4 Ce2 O8 C12 -140.5(2) 2_665 .
O12 Ce2 O8 C12 140.7(2) 2_665 .
O2 Ce2 O8 C12 -1.7(2) . .
O1 Ce2 O8 C12 73.5(2) 2_765 .
O3 Ce2 O8 C12 70.9(3) . .
O11 Ce2 O8 C12 167.4(2) 2_665 .
O7 Ce2 O8 C12 1.33(19) . .
C18 Ce2 O8 C12 151.7(2) 2_665 .
O6 Ce1 O9 C17 -130.8(3) . .
O7 Ce1 O9 C17 -57.0(3) . .
O13 Ce1 O9 C17 171.0(3) . .
O3 Ce1 O9 C17 -31.7(4) 2_765 .
O5 Ce1 O9 C17 109.9(3) 2_755 .
O2 Ce1 O9 C17 12.3(3) . .
O6 Ce1 O9 C17 160.6(3) 2_755 .
O1 Ce1 O9 C17 42.0(3) . .
C11 Ce1 O9 C17 134.5(3) 2_755 .
O11 Ce2 O10 C17 -78.1(3) . .
O4 Ce2 O10 C17 -159.1(3) 2_665 .
O8 Ce2 O10 C17 121.4(3) . .
O12 Ce2 O10 C17 -179.9(2) 2_665 .
O2 Ce2 O10 C17 6.8(2) . .
O1 Ce2 O10 C17 56.7(3) 2_765 .
O3 Ce2 O10 C17 -32.8(3) . .
O11 Ce2 O10 C17 -116.3(2) 2_665 .
O7 Ce2 O10 C17 73.0(3) . .
C18 Ce2 O10 C17 -140.8(2) 2_665 .
O10 Ce2 O11 C18 35.8(5) . .
O4 Ce2 O11 C18 110.7(5) 2_665 .
O8 Ce2 O11 C18 70.6(6) . .
O12 Ce2 O11 C18 178.0(5) 2_665 .
O2 Ce2 O11 C18 -38.9(5) . .
O1 Ce2 O11 C18 -101.7(5) 2_765 .
O3 Ce2 O11 C18 -104.5(5) . .
O11 Ce2 O11 C18 -178.9(6) 2_665 .
O7 Ce2 O11 C18 -0.1(6) . .
C18 Ce2 O11 C18 -179.1(5) 2_665 .
O10 Ce2 O11 Ce2 -145.29(11) . 2_665
O4 Ce2 O11 Ce2 -70.35(9) 2_665 2_665
O8 Ce2 O11 Ce2 -110.45(13) . 2_665
O12 Ce2 O11 Ce2 -3.07(13) 2_665 2_665
O2 Ce2 O11 Ce2 140.04(10) . 2_665
O1 Ce2 O11 Ce2 77.27(13) 2_765 2_665
O3 Ce2 O11 Ce2 74.43(9) . 2_665
O11 Ce2 O11 Ce2 0.0 2_665 2_665
O7 Ce2 O11 Ce2 178.81(7) . 2_665
C18 Ce2 O11 Ce2 -0.19(10) 2_665 2_665
C4 S1 C1 C2 -1.6(4) . .
S1 C1 C2 C3 1.9(4) . .
S1 C1 C2 C5 -169.7(3) . .
C1 C2 C3 C4 -1.2(5) . .
C5 C2 C3 C4 169.8(4) . .
C1 C2 C3 C6 177.5(4) . .
C5 C2 C3 C6 -11.5(6) . .
C2 C3 C4 S1 0.0(4) . .
C6 C3 C4 S1 -178.8(3) . .
C1 S1 C4 C3 0.9(4) . .
Ce2 O1 C5 O2 96.0(4) 2_765 .
Ce1 O1 C5 O2 -24.9(3) . .
Ce2 O1 C5 C2 -91.7(4) 2_765 .
Ce1 O1 C5 C2 147.5(3) . .
Ce2 O2 C5 O1 -120.9(3) . .
Ce1 O2 C5 O1 25.9(3) . .
Ce2 O2 C5 C2 66.8(5) . .
Ce1 O2 C5 C2 -146.5(3) . .
C1 C2 C5 O1 -47.0(5) . .
C3 C2 C5 O1 142.7(4) . .
C1 C2 C5 O2 125.4(4) . .
C3 C2 C5 O2 -44.9(5) . .
Ce2 O4 C6 O3 74.1(4) 2_665 .
Ce2 O4 C6 C3 -105.9(3) 2_665 .
Ce1 O3 C6 O4 82.5(4) 2_765 .
Ce2 O3 C6 O4 -85.4(3) . .
Ce1 O3 C6 C3 -97.4(3) 2_765 .
Ce2 O3 C6 C3 94.7(3) . .
C4 C3 C6 O4 -10.2(5) . .
C2 C3 C6 O4 171.2(3) . .
C4 C3 C6 O3 169.7(4) . .
C2 C3 C6 O3 -8.9(5) . .
C10 S2 C7 C8 -1.6(5) . .
S2 C7 C8 C9 0.7(6) . .
S2 C7 C8 C11 176.6(3) . .
C7 C8 C9 C10 1.0(6) . .
C11 C8 C9 C10 -174.3(4) . .
C7 C8 C9 C12 -177.5(5) . .
C11 C8 C9 C12 7.2(7) . .
C8 C9 C10 S2 -2.2(5) . .
C12 C9 C10 S2 176.5(3) . .
C7 S2 C10 C9 2.2(5) . .
Ce1 O5 C11 O6 5.2(4) 2_755 .
Ce1 O5 C11 C8 -175.8(3) 2_755 .
Ce1 O6 C11 O5 177.8(4) . .
Ce1 O6 C11 O5 -4.8(3) 2_755 .
Ce1 O6 C11 C8 -1.2(8) . .
Ce1 O6 C11 C8 176.2(3) 2_755 .
Ce1 O6 C11 Ce1 -177.4(6) . 2_755
C7 C8 C11 O5 -26.6(6) . .
C9 C8 C11 O5 148.4(4) . .
C7 C8 C11 O6 152.4(4) . .
C9 C8 C11 O6 -32.6(6) . .
C7 C8 C11 Ce1 -65(3) . 2_755
C9 C8 C11 Ce1 110(2) . 2_755
Ce2 O8 C12 O7 -2.6(4) . .
Ce2 O8 C12 C9 -179.2(3) . .
Ce1 O7 C12 O8 150.8(4) . .
Ce2 O7 C12 O8 2.3(3) . .
Ce1 O7 C12 C9 -32.6(7) . .
Ce2 O7 C12 C9 178.8(3) . .
C10 C9 C12 O8 32.0(5) . .
C8 C9 C12 O8 -149.5(4) . .
C10 C9 C12 O7 -144.6(4) . .
C8 C9 C12 O7 33.8(6) . .
C16 S3 C13 C14 -1.5(4) . .
S3 C13 C14 C15 0.9(5) . .
S3 C13 C14 C17 -178.5(3) . .
C13 C14 C15 C16 0.4(5) . .
C17 C14 C15 C16 179.6(4) . .
C13 C14 C15 C18 -179.2(4) . .
C17 C14 C15 C18 0.1(7) . .
C14 C15 C16 S3 -1.5(5) . .
C18 C15 C16 S3 178.1(3) . .
C13 S3 C16 C15 1.7(4) . .
Ce2 O10 C17 O9 -87.3(4) . .
Ce2 O10 C17 C14 93.3(3) . .
Ce1 O9 C17 O10 72.5(4) . .
Ce1 O9 C17 C14 -108.2(3) . .
C13 C14 C17 O10 149.5(4) . .
C15 C14 C17 O10 -29.7(6) . .
C13 C14 C17 O9 -29.9(5) . .
C15 C14 C17 O9 150.9(4) . .
Ce2 O12 C18 O11 6.2(4) 2_665 .
Ce2 O12 C18 C15 -174.0(3) 2_665 .
Ce2 O11 C18 O12 173.3(3) . .
Ce2 O11 C18 O12 -5.7(3) 2_665 .
Ce2 O11 C18 C15 -6.4(7) . .
Ce2 O11 C18 C15 174.5(3) 2_665 .
Ce2 O11 C18 Ce2 179.0(5) . 2_665
C16 C15 C18 O12 -9.7(5) . .
C14 C15 C18 O12 169.8(4) . .
C16 C15 C18 O11 170.0(4) . .
C14 C15 C18 O11 -10.5(6) . .
C16 C15 C18 Ce2 -52(2) . 2_665
C14 C15 C18 Ce2 127.6(18) . 2_665
