#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:13:36 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180382 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/51/7205118.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_7205118
loop_
_publ_author_name
'Liu, Wenjing'
'Li, Zhaoyang'
'Wang, Ning'
'Li, Xiaoxu'
'Wei, Zhiqiang'
'Yue, Shantang'
'Liu, Yingliang'
_publ_section_title
;
 A new family of 3D heterometallic 3d--4f organodisulfonate complexes
 based on the linkages of 2D [Ln(nds)(H2O)]+ layers and
 [Cu(ina)2]− chains
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              138
_journal_paper_doi               10.1039/c0ce00077a
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C22 H16 Ce Cu N2 O11 S2'
_chemical_formula_sum            'C22 H16 Ce Cu N2 O11 S2'
_chemical_formula_weight         752.18
_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                99.6810(10)
_cell_angle_beta                 100.1280(10)
_cell_angle_gamma                114.1460(10)
_cell_formula_units_Z            2
_cell_length_a                   9.5770(9)
_cell_length_b                   11.5117(11)
_cell_length_c                   12.3980(19)
_cell_measurement_reflns_used    5608
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.83
_cell_measurement_theta_min      2.35
_cell_volume                     1183.2(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0360
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11420
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    3.043
_exptl_absorpt_correction_T_max  0.544
_exptl_absorpt_correction_T_min  0.487
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS,Bruker(2002)
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.111
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             738
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.379
_refine_diff_density_min         -0.683
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         4263
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0267
_refine_ls_R_factor_gt           0.0237
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0192P)²+1.0206P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0532
_refine_ls_wR_factor_ref         0.0551
_reflns_number_gt                3910
_reflns_number_total             4263
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00077A.TXT
_cod_data_source_block           ce
_cod_database_code               7205118
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
Ce1 Ce 0.31172(2) 0.467353(16) 0.097404(14) 0.01769(6) Uani 1 1 d . . .
Cu1 Cu 0.26868(6) -0.02559(5) 0.59342(4) 0.04449(13) Uani 1 1 d . . .
S2 S 0.30176(9) 0.22333(7) -0.14935(6) 0.02158(17) Uani 1 1 d . . .
S1 S 0.21404(10) 0.71833(9) 0.27867(7) 0.02898(19) Uani 1 1 d . . .
O3 O 0.1810(3) 0.2788(2) 0.1766(2) 0.0432(7) Uani 1 1 d . . .
O2 O 0.3785(3) 0.4501(2) 0.30652(19) 0.0327(6) Uani 1 1 d . . .
O1 O 0.2299(3) 0.6144(2) 0.2027(2) 0.0395(6) Uani 1 1 d . . .
O4 O 0.2357(3) 0.2857(2) -0.07438(18) 0.0274(5) Uani 1 1 d . . .
O9 O 0.1197(3) 0.7685(2) 0.2150(2) 0.0372(6) Uani 1 1 d . . .
O10 O 0.3635(3) 0.8194(3) 0.3517(2) 0.0516(7) Uani 1 1 d . . .
O5 O 0.5362(3) 0.4127(2) 0.1062(2) 0.0317(5) Uani 1 1 d . . .
O7 O 0.4451(3) 0.3210(2) -0.16764(19) 0.0275(5) Uani 1 1 d . . .
O8 O 0.1864(3) 0.1360(2) -0.25412(19) 0.0337(6) Uani 1 1 d . . .
N1 N 0.2556(3) 0.0843(3) 0.4997(2) 0.0294(6) Uani 1 1 d . . .
N2 N 0.7157(4) 0.1450(3) 0.3243(2) 0.0328(7) Uani 1 1 d . . .
C20 C -0.1350(4) 0.5606(4) 0.4286(3) 0.0380(9) Uani 1 1 d . . .
H20 H -0.2349 0.5558 0.4262 0.046 Uiso 1 1 calc R . .
C19 C -0.0472(4) 0.6299(4) 0.3639(3) 0.0363(9) Uani 1 1 d . . .
H19 H -0.0864 0.6728 0.3192 0.044 Uiso 1 1 calc R . .
C18 C 0.1024(4) 0.6351(3) 0.3661(3) 0.0304(8) Uani 1 1 d . . .
C22 C 0.1635(4) 0.5741(4) 0.4327(3) 0.0328(8) Uani 1 1 d . . .
H22 H 0.2629 0.5790 0.4329 0.039 Uiso 1 1 calc R . .
C21 C -0.0764(4) 0.4964(4) 0.4987(3) 0.0306(8) Uani 1 1 d . . .
C8 C 0.5677(4) 0.2478(4) 0.2448(3) 0.0392(9) Uani 1 1 d . . .
H8 H 0.4777 0.2615 0.2379 0.047 Uiso 1 1 calc R . .
C11 C 0.5896(5) 0.1683(4) 0.3105(3) 0.0457(10) Uani 1 1 d . . .
H11 H 0.5126 0.1291 0.3470 0.055 Uiso 1 1 calc R . .
C10 C 0.8251(4) 0.2041(4) 0.2720(3) 0.0376(9) Uani 1 1 d . . .
H10 H 0.9150 0.1901 0.2814 0.045 Uiso 1 1 calc R . .
C9 C 0.8109(4) 0.2848(4) 0.2048(3) 0.0334(8) Uani 1 1 d . . .
H9 H 0.8902 0.3241 0.1701 0.040 Uiso 1 1 calc R . .
C3 C 0.4982(4) 0.1161(3) -0.0875(3) 0.0251(7) Uani 1 1 d . . .
H3 H 0.5581 0.1630 -0.1310 0.030 Uiso 1 1 calc R . .
C2 C 0.5469(4) 0.0354(3) -0.0329(3) 0.0259(7) Uani 1 1 d . . .
C1 C 0.6868(4) 0.0237(3) -0.0412(3) 0.0319(8) Uani 1 1 d . . .
H1 H 0.7491 0.0705 -0.0835 0.038 Uiso 1 1 calc R . .
C5 C 0.2691(4) 0.0550(3) -0.0119(3) 0.0306(8) Uani 1 1 d . . .
H5 H 0.1774 0.0622 -0.0057 0.037 Uiso 1 1 calc R . .
C4 C 0.3633(4) 0.1257(3) -0.0766(3) 0.0240(7) Uani 1 1 d . . .
C13 C 0.3505(4) 0.2149(3) 0.5362(3) 0.0299(8) Uani 1 1 d . . .
H13 H 0.4128 0.2507 0.6112 0.036 Uiso 1 1 calc R . .
C14 C 0.3593(4) 0.2978(3) 0.4669(3) 0.0269(7) Uani 1 1 d . . .
H14 H 0.4280 0.3876 0.4943 0.032 Uiso 1 1 calc R . .
C16 C 0.2647(4) 0.2461(3) 0.3559(3) 0.0229(7) Uani 1 1 d . . .
C15 C 0.1639(4) 0.1119(3) 0.3191(3) 0.0285(7) Uani 1 1 d . . .
H15 H 0.0969 0.0744 0.2455 0.034 Uiso 1 1 calc R . .
C12 C 0.1639(4) 0.0349(3) 0.3925(3) 0.0312(8) Uani 1 1 d . . .
H12 H 0.0973 -0.0555 0.3665 0.037 Uiso 1 1 calc R . .
C7 C 0.6786(4) 0.3070(3) 0.1892(3) 0.0222(7) Uani 1 1 d . . .
C6 C 0.6524(4) 0.3877(3) 0.1111(3) 0.0219(7) Uani 1 1 d . . .
C17 C 0.2744(4) 0.3320(3) 0.2756(3) 0.0256(7) Uani 1 1 d . . .
O6 O 0.7472(3) 0.4228(2) 0.05054(19) 0.0301(5) Uani 1 1 d . . .
O1W O 0.0165(3) 0.3703(2) 0.00973(19) 0.0312(5) Uani 1 1 d D . .
H2W H -0.0269 0.3225 -0.0554 0.047 Uiso 1 1 d RD . .
H1W H -0.0478 0.3950 0.0262 0.047 Uiso 1 1 d RD . .
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'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'
S S 0.1246 0.1234 '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
_geom_angle_publ_flag
O1 Ce1 O7 76.36(8) . 2_665 ?
O1 Ce1 O5 141.34(9) . . ?
O7 Ce1 O5 73.73(7) 2_665 . ?
O1 Ce1 O4 145.80(8) . . ?
O7 Ce1 O4 128.12(7) 2_665 . ?
O5 Ce1 O4 72.86(7) . . ?
O1 Ce1 O3 95.90(9) . . ?
O7 Ce1 O3 135.11(7) 2_665 . ?
O5 Ce1 O3 88.47(8) . . ?
O4 Ce1 O3 81.92(8) . . ?
O1 Ce1 O6 79.53(8) . 2_665 ?
O7 Ce1 O6 81.31(7) 2_665 2_665 ?
O5 Ce1 O6 118.81(8) . 2_665 ?
O4 Ce1 O6 81.39(7) . 2_665 ?
O3 Ce1 O6 141.59(8) . 2_665 ?
O1 Ce1 O1W 75.23(8) . . ?
O7 Ce1 O1W 142.01(7) 2_665 . ?
O5 Ce1 O1W 141.59(8) . . ?
O4 Ce1 O1W 71.53(7) . . ?
O3 Ce1 O1W 72.79(8) . . ?
O6 Ce1 O1W 69.16(7) 2_665 . ?
O1 Ce1 O2 75.82(8) . . ?
O7 Ce1 O2 84.46(7) 2_665 . ?
O5 Ce1 O2 77.42(8) . . ?
O4 Ce1 O2 124.42(7) . . ?
O3 Ce1 O2 51.14(7) . . ?
O6 Ce1 O2 153.84(8) 2_665 . ?
O1W Ce1 O2 112.06(7) . . ?
N1 Cu1 N2 174.65(13) . 2_656 ?
O8 S2 O7 112.48(14) . . ?
O8 S2 O4 112.86(14) . . ?
O7 S2 O4 111.50(13) . . ?
O8 S2 C4 107.01(14) . . ?
O7 S2 C4 105.91(14) . . ?
O4 S2 C4 106.54(14) . . ?
O10 S1 O9 113.73(17) . . ?
O10 S1 O1 112.92(17) . . ?
O9 S1 O1 110.85(15) . . ?
O10 S1 C18 107.46(17) . . ?
O9 S1 C18 107.01(16) . . ?
O1 S1 C18 104.18(15) . . ?
C17 O3 Ce1 96.0(2) . . ?
C17 O2 Ce1 89.86(19) . . ?
S1 O1 Ce1 168.59(17) . . ?
S2 O4 Ce1 142.69(13) . . ?
C6 O5 Ce1 178.7(2) . . ?
S2 O7 Ce1 150.00(14) . 2_665 ?
C12 N1 C13 118.0(3) . . ?
C12 N1 Cu1 121.7(2) . . ?
C13 N1 Cu1 120.0(2) . . ?
C11 N2 C10 117.0(3) . . ?
C11 N2 Cu1 120.9(2) . 2_656 ?
C10 N2 Cu1 122.0(2) . 2_656 ?
C19 C20 C21 121.2(3) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C20 C19 C18 119.4(3) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C22 C18 C19 121.3(3) . . ?
C22 C18 S1 118.7(3) . . ?
C19 C18 S1 120.0(3) . . ?
C18 C22 C21 120.5(3) . 2_566 ?
C18 C22 H22 119.7 . . ?
C21 C22 H22 119.7 2_566 . ?
C22 C21 C20 122.4(3) 2_566 . ?
C22 C21 C21 118.7(4) 2_566 2_566 ?
C20 C21 C21 118.9(4) . 2_566 ?
C7 C8 C11 120.1(3) . . ?
C7 C8 H8 119.9 . . ?
C11 C8 H8 119.9 . . ?
N2 C11 C8 123.0(3) . . ?
N2 C11 H11 118.5 . . ?
C8 C11 H11 118.5 . . ?
N2 C10 C9 123.1(3) . . ?
N2 C10 H10 118.4 . . ?
C9 C10 H10 118.4 . . ?
C10 C9 C7 119.7(3) . . ?
C10 C9 H9 120.2 . . ?
C7 C9 H9 120.2 . . ?
C4 C3 C2 120.3(3) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C2 C1 122.0(3) . . ?
C3 C2 C2 118.7(4) . 2_655 ?
C1 C2 C2 119.3(4) . 2_655 ?
C5 C1 C2 120.9(3) 2_655 . ?
C5 C1 H1 119.5 2_655 . ?
C2 C1 H1 119.5 . . ?
C1 C5 C4 119.6(3) 2_655 . ?
C1 C5 H5 120.2 2_655 . ?
C4 C5 H5 120.2 . . ?
C3 C4 C5 121.2(3) . . ?
C3 C4 S2 119.3(2) . . ?
C5 C4 S2 119.4(2) . . ?
N1 C13 C14 122.4(3) . . ?
N1 C13 H13 118.8 . . ?
C14 C13 H13 118.8 . . ?
C13 C14 C16 119.3(3) . . ?
C13 C14 H14 120.4 . . ?
C16 C14 H14 120.4 . . ?
C15 C16 C14 118.3(3) . . ?
C15 C16 C17 120.5(3) . . ?
C14 C16 C17 121.2(3) . . ?
C12 C15 C16 119.2(3) . . ?
C12 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
N1 C12 C15 122.8(3) . . ?
N1 C12 H12 118.6 . . ?
C15 C12 H12 118.6 . . ?
C8 C7 C9 117.0(3) . . ?
C8 C7 C6 121.1(3) . . ?
C9 C7 C6 121.9(3) . . ?
O5 C6 O6 123.3(3) . . ?
O5 C6 C7 119.2(3) . . ?
O6 C6 C7 117.4(3) . . ?
O2 C17 O3 122.6(3) . . ?
O2 C17 C16 119.6(3) . . ?
O3 C17 C16 117.7(3) . . ?
C6 O6 Ce1 118.38(19) . 2_665 ?
Ce1 O1W H2W 122.4 . . ?
Ce1 O1W H1W 129.9 . . ?
H2W O1W H1W 104.7 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ce1 O1 2.426(2) . ?
Ce1 O7 2.459(2) 2_665 ?
Ce1 O5 2.465(2) . ?
Ce1 O4 2.480(2) . ?
Ce1 O3 2.484(2) . ?
Ce1 O6 2.506(2) 2_665 ?
Ce1 O1W 2.520(2) . ?
Ce1 O2 2.620(2) . ?
Cu1 N1 1.882(3) . ?
Cu1 N2 1.881(3) 2_656 ?
S2 O8 1.437(2) . ?
S2 O7 1.460(2) . ?
S2 O4 1.461(2) . ?
S2 C4 1.766(3) . ?
S1 O10 1.432(3) . ?
S1 O9 1.451(2) . ?
S1 O1 1.470(2) . ?
S1 C18 1.776(3) . ?
O3 C17 1.263(4) . ?
O2 C17 1.253(4) . ?
O5 C6 1.253(4) . ?
O7 Ce1 2.459(2) 2_665 ?
N1 C12 1.337(4) . ?
N1 C13 1.341(4) . ?
N2 C11 1.330(5) . ?
N2 C10 1.336(4) . ?
N2 Cu1 1.881(3) 2_656 ?
C20 C19 1.375(5) . ?
C20 C21 1.414(5) . ?
C20 H20 0.9300 . ?
C19 C18 1.404(5) . ?
C19 H19 0.9300 . ?
C18 C22 1.371(5) . ?
C22 C21 1.415(5) 2_566 ?
C22 H22 0.9300 . ?
C21 C22 1.415(5) 2_566 ?
C21 C21 1.427(6) 2_566 ?
C8 C7 1.375(4) . ?
C8 C11 1.376(5) . ?
C8 H8 0.9300 . ?
C11 H11 0.9300 . ?
C10 C9 1.378(5) . ?
C10 H10 0.9300 . ?
C9 C7 1.380(4) . ?
C9 H9 0.9300 . ?
C3 C4 1.369(4) . ?
C3 C2 1.412(4) . ?
C3 H3 0.9300 . ?
C2 C1 1.419(4) . ?
C2 C2 1.421(6) 2_655 ?
C1 C5 1.360(5) 2_655 ?
C1 H1 0.9300 . ?
C5 C1 1.360(5) 2_655 ?
C5 C4 1.411(4) . ?
C5 H5 0.9300 . ?
C13 C14 1.376(4) . ?
C13 H13 0.9300 . ?
C14 C16 1.383(4) . ?
C14 H14 0.9300 . ?
C16 C15 1.383(4) . ?
C16 C17 1.505(4) . ?
C15 C12 1.373(4) . ?
C15 H15 0.9300 . ?
C12 H12 0.9300 . ?
C7 C6 1.508(4) . ?
C6 O6 1.262(4) . ?
O6 Ce1 2.506(2) 2_665 ?
O1W H2W 0.8206 . ?
O1W H1W 0.8182 . ?
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
_geom_torsion_publ_flag
O1 Ce1 O3 C17 -70.2(2) . . . . ?
O7 Ce1 O3 C17 6.4(3) 2_665 . . . ?
O5 Ce1 O3 C17 71.3(2) . . . . ?
O4 Ce1 O3 C17 144.2(2) . . . . ?
O6 Ce1 O3 C17 -150.76(18) 2_665 . . . ?
O1W Ce1 O3 C17 -142.7(2) . . . . ?
O2 Ce1 O3 C17 -3.72(18) . . . . ?
O1 Ce1 O2 C17 113.6(2) . . . . ?
O7 Ce1 O2 C17 -169.11(19) 2_665 . . . ?
O5 Ce1 O2 C17 -94.58(19) . . . . ?
O4 Ce1 O2 C17 -35.8(2) . . . . ?
O3 Ce1 O2 C17 3.73(18) . . . . ?
O6 Ce1 O2 C17 133.7(2) 2_665 . . . ?
O1W Ce1 O2 C17 46.3(2) . . . . ?
O10 S1 O1 Ce1 3.1(8) . . . . ?
O9 S1 O1 Ce1 132.0(8) . . . . ?
C18 S1 O1 Ce1 -113.2(8) . . . . ?
O7 Ce1 O1 S1 -24.2(8) 2_665 . . . ?
O5 Ce1 O1 S1 15.9(9) . . . . ?
O4 Ce1 O1 S1 -164.8(7) . . . . ?
O3 Ce1 O1 S1 110.9(8) . . . . ?
O6 Ce1 O1 S1 -107.7(8) 2_665 . . . ?
O1W Ce1 O1 S1 -178.7(8) . . . . ?
O2 Ce1 O1 S1 63.4(8) . . . . ?
O8 S2 O4 Ce1 -165.88(19) . . . . ?
O7 S2 O4 Ce1 -38.1(3) . . . . ?
C4 S2 O4 Ce1 77.0(2) . . . . ?
O1 Ce1 O4 S2 157.20(18) . . . . ?
O7 Ce1 O4 S2 28.8(3) 2_665 . . . ?
O5 Ce1 O4 S2 -23.3(2) . . . . ?
O3 Ce1 O4 S2 -114.2(2) . . . . ?
O6 Ce1 O4 S2 100.5(2) 2_665 . . . ?
O1W Ce1 O4 S2 171.3(2) . . . . ?
O2 Ce1 O4 S2 -84.1(2) . . . . ?
O1 Ce1 O5 C6 -50(9) . . . . ?
O7 Ce1 O5 C6 -9(9) 2_665 . . . ?
O4 Ce1 O5 C6 131(9) . . . . ?
O3 Ce1 O5 C6 -147(9) . . . . ?
O6 Ce1 O5 C6 61(9) 2_665 . . . ?
O1W Ce1 O5 C6 153(9) . . . . ?
O2 Ce1 O5 C6 -97(9) . . . . ?
O8 S2 O7 Ce1 160.9(2) . . . 2_665 ?
O4 S2 O7 Ce1 32.9(3) . . . 2_665 ?
C4 S2 O7 Ce1 -82.6(3) . . . 2_665 ?
N2 Cu1 N1 C12 47.2(15) 2_656 . . . ?
N2 Cu1 N1 C13 -126.6(13) 2_656 . . . ?
C21 C20 C19 C18 1.1(6) . . . . ?
C20 C19 C18 C22 -1.0(5) . . . . ?
C20 C19 C18 S1 177.4(3) . . . . ?
O10 S1 C18 C22 -59.7(3) . . . . ?
O9 S1 C18 C22 177.8(3) . . . . ?
O1 S1 C18 C22 60.3(3) . . . . ?
O10 S1 C18 C19 121.9(3) . . . . ?
O9 S1 C18 C19 -0.6(3) . . . . ?
O1 S1 C18 C19 -118.1(3) . . . . ?
C19 C18 C22 C21 0.2(5) . . . 2_566 ?
S1 C18 C22 C21 -178.3(3) . . . 2_566 ?
C19 C20 C21 C22 179.1(3) . . . 2_566 ?
C19 C20 C21 C21 -0.4(6) . . . 2_566 ?
C10 N2 C11 C8 0.8(6) . . . . ?
Cu1 N2 C11 C8 -175.5(3) 2_656 . . . ?
C7 C8 C11 N2 0.3(7) . . . . ?
C11 N2 C10 C9 -0.9(6) . . . . ?
Cu1 N2 C10 C9 175.4(3) 2_656 . . . ?
N2 C10 C9 C7 -0.1(6) . . . . ?
C4 C3 C2 C1 -179.4(3) . . . . ?
C4 C3 C2 C2 0.2(6) . . . 2_655 ?
C3 C2 C1 C5 -179.8(3) . . . 2_655 ?
C2 C2 C1 C5 0.6(6) 2_655 . . 2_655 ?
C2 C3 C4 C5 -0.6(5) . . . . ?
C2 C3 C4 S2 -178.0(2) . . . . ?
C1 C5 C4 C3 0.3(5) 2_655 . . . ?
C1 C5 C4 S2 177.8(3) 2_655 . . . ?
O8 S2 C4 C3 95.4(3) . . . . ?
O7 S2 C4 C3 -24.8(3) . . . . ?
O4 S2 C4 C3 -143.6(3) . . . . ?
O8 S2 C4 C5 -82.1(3) . . . . ?
O7 S2 C4 C5 157.7(3) . . . . ?
O4 S2 C4 C5 38.9(3) . . . . ?
C12 N1 C13 C14 -1.7(5) . . . . ?
Cu1 N1 C13 C14 172.3(3) . . . . ?
N1 C13 C14 C16 1.4(5) . . . . ?
C13 C14 C16 C15 0.2(5) . . . . ?
C13 C14 C16 C17 -177.8(3) . . . . ?
C14 C16 C15 C12 -1.5(5) . . . . ?
C17 C16 C15 C12 176.5(3) . . . . ?
C13 N1 C12 C15 0.3(5) . . . . ?
Cu1 N1 C12 C15 -173.6(3) . . . . ?
C16 C15 C12 N1 1.3(5) . . . . ?
C11 C8 C7 C9 -1.3(6) . . . . ?
C11 C8 C7 C6 176.2(3) . . . . ?
C10 C9 C7 C8 1.2(5) . . . . ?
C10 C9 C7 C6 -176.3(3) . . . . ?
Ce1 O5 C6 O6 -56(9) . . . . ?
Ce1 O5 C6 C7 127(9) . . . . ?
C8 C7 C6 O5 7.6(5) . . . . ?
C9 C7 C6 O5 -175.0(3) . . . . ?
C8 C7 C6 O6 -169.9(3) . . . . ?
C9 C7 C6 O6 7.5(5) . . . . ?
Ce1 O2 C17 O3 -6.8(3) . . . . ?
Ce1 O2 C17 C16 169.3(3) . . . . ?
Ce1 O3 C17 O2 7.2(4) . . . . ?
Ce1 O3 C17 C16 -169.0(2) . . . . ?
C15 C16 C17 O2 -172.2(3) . . . . ?
C14 C16 C17 O2 5.8(5) . . . . ?
C15 C16 C17 O3 4.2(5) . . . . ?
C14 C16 C17 O3 -177.9(3) . . . . ?
O5 C6 O6 Ce1 -4.9(4) . . . 2_665 ?
C7 C6 O6 Ce1 172.58(19) . . . 2_665 ?
