#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:13:36 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180382 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/51/7205123.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_7205123
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 Cu N2 O11 S2 Tb'
_chemical_formula_sum            'C22 H16 Cu N2 O11 S2 Tb'
_chemical_formula_weight         770.99
_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                99.2940(10)
_cell_angle_beta                 100.2110(10)
_cell_angle_gamma                113.9990(10)
_cell_formula_units_Z            2
_cell_length_a                   9.4951(6)
_cell_length_b                   11.3913(7)
_cell_length_c                   12.3599(13)
_cell_measurement_reflns_used    4671
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.04
_cell_measurement_theta_min      2.30
_cell_volume                     1160.67(16)
_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      298(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_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  0.0224
_diffrn_reflns_av_sigmaI/netI    0.0402
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5987
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    4.188
_exptl_absorpt_correction_T_max  0.433
_exptl_absorpt_correction_T_min  0.381
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS,Bruker(2002)
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.206
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.678
_refine_diff_density_min         -1.114
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         4180
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0256
_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)+(0.0306P)²+0.8648P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0649
_refine_ls_wR_factor_ref         0.0659
_reflns_number_gt                3836
_reflns_number_total             4180
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00077A.TXT
_cod_data_source_block           tb
_cod_original_cell_volume        1160.68(16)
_cod_database_code               7205123
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
Tb1 Tb 0.30969(2) 0.466287(17) 0.095979(14) 0.01615(7) Uani 1 1 d . . .
Cu1 Cu 0.25839(8) -0.02289(6) 0.59639(5) 0.04133(16) Uani 1 1 d . . .
S2 S 0.30785(11) 0.23319(9) -0.14678(8) 0.0189(2) Uani 1 1 d . . .
S1 S 0.21690(12) 0.71298(10) 0.27331(8) 0.0240(2) Uani 1 1 d . . .
O3 O 0.1838(4) 0.2803(3) 0.1696(2) 0.0331(7) Uani 1 1 d . . .
O2 O 0.3772(4) 0.4534(3) 0.3007(2) 0.0301(7) Uani 1 1 d . . .
O1 O 0.2213(4) 0.6045(3) 0.1936(3) 0.0322(7) Uani 1 1 d . . .
O4 O 0.2400(3) 0.2954(3) -0.0725(2) 0.0247(6) Uani 1 1 d . . .
O9 O 0.1262(4) 0.7701(3) 0.2135(3) 0.0309(7) Uani 1 1 d . . .
O10 O 0.3727(4) 0.8091(3) 0.3440(3) 0.0441(9) Uani 1 1 d . . .
O5 O 0.5220(3) 0.4091(3) 0.1097(2) 0.0294(7) Uani 1 1 d . . .
O7 O 0.4550(3) 0.3310(3) -0.1638(2) 0.0236(6) Uani 1 1 d . . .
O8 O 0.1926(4) 0.1480(3) -0.2528(2) 0.0300(7) Uani 1 1 d . . .
N1 N 0.2473(4) 0.0863(3) 0.4989(3) 0.0261(8) Uani 1 1 d . . .
N2 N 0.7210(5) 0.1433(4) 0.3216(3) 0.0309(8) Uani 1 1 d . . .
C20 C -0.1380(5) 0.5573(5) 0.4223(4) 0.0327(10) Uani 1 1 d . . .
H20 H -0.2399 0.5509 0.4173 0.039 Uiso 1 1 calc R . .
C19 C -0.0473(5) 0.6262(4) 0.3578(4) 0.0316(10) Uani 1 1 d . . .
H19 H -0.0863 0.6685 0.3108 0.038 Uiso 1 1 calc R . .
C18 C 0.1040(5) 0.6323(4) 0.3633(3) 0.0258(9) Uani 1 1 d . . .
C22 C 0.1670(5) 0.5742(4) 0.4343(4) 0.0282(9) Uani 1 1 d . . .
H22 H 0.2685 0.5807 0.4370 0.034 Uiso 1 1 calc R . .
C21 C -0.0774(5) 0.4959(4) 0.4964(3) 0.0261(9) Uani 1 1 d . . .
C8 C 0.5635(6) 0.2424(5) 0.2427(4) 0.0374(11) Uani 1 1 d . . .
H8 H 0.4702 0.2526 0.2351 0.045 Uiso 1 1 calc R . .
C11 C 0.5905(6) 0.1631(5) 0.3088(4) 0.0424(13) Uani 1 1 d . . .
H11 H 0.5146 0.1218 0.3461 0.051 Uiso 1 1 calc R . .
C10 C 0.8291(6) 0.2060(5) 0.2683(4) 0.0367(11) Uani 1 1 d . . .
H10 H 0.9211 0.1938 0.2764 0.044 Uiso 1 1 calc R . .
C9 C 0.8106(5) 0.2878(4) 0.2021(4) 0.0321(10) Uani 1 1 d . . .
H9 H 0.8893 0.3302 0.1672 0.039 Uiso 1 1 calc R . .
C3 C 0.5016(5) 0.1202(4) -0.0864(3) 0.0226(9) Uani 1 1 d . . .
H3 H 0.5625 0.1679 -0.1297 0.027 Uiso 1 1 calc R . .
C2 C 0.5489(5) 0.0369(4) -0.0324(3) 0.0227(8) Uani 1 1 d . . .
C1 C 0.6890(5) 0.0240(4) -0.0393(4) 0.0300(10) Uani 1 1 d . . .
H1 H 0.7541 0.0732 -0.0798 0.036 Uiso 1 1 calc R . .
C5 C 0.2686(5) 0.0584(4) -0.0117(4) 0.0280(9) Uani 1 1 d . . .
H5 H 0.1771 0.0671 -0.0050 0.034 Uiso 1 1 calc R . .
C4 C 0.3666(5) 0.1307(4) -0.0750(3) 0.0210(8) Uani 1 1 d . . .
C13 C 0.3410(5) 0.2179(4) 0.5347(4) 0.0280(9) Uani 1 1 d . . .
H13 H 0.4003 0.2548 0.6105 0.034 Uiso 1 1 calc R . .
C14 C 0.3525(5) 0.3006(4) 0.4634(3) 0.0249(9) Uani 1 1 d . . .
H14 H 0.4215 0.3911 0.4900 0.030 Uiso 1 1 calc R . .
C16 C 0.2601(5) 0.2472(4) 0.3511(3) 0.0210(8) Uani 1 1 d . . .
C15 C 0.1606(5) 0.1117(4) 0.3149(3) 0.0264(9) Uani 1 1 d . . .
H15 H 0.0960 0.0731 0.2405 0.032 Uiso 1 1 calc R . .
C12 C 0.1585(5) 0.0347(4) 0.3905(4) 0.0299(10) Uani 1 1 d . . .
H12 H 0.0929 -0.0565 0.3653 0.036 Uiso 1 1 calc R . .
C7 C 0.6748(5) 0.3063(4) 0.1878(3) 0.0204(8) Uani 1 1 d . . .
C6 C 0.6413(5) 0.3876(4) 0.1105(3) 0.0203(8) Uani 1 1 d . . .
C17 C 0.2742(5) 0.3344(4) 0.2695(4) 0.0240(9) Uani 1 1 d . . .
O6 O 0.7341(3) 0.4263(3) 0.0480(2) 0.0270(6) Uani 1 1 d . . .
O1W O 0.0242(3) 0.3745(3) 0.0091(2) 0.0296(7) Uani 1 1 d D . .
H2W H -0.0192 0.3267 -0.0560 0.044 Uiso 1 1 d RD . .
H1W H -0.0401 0.3992 0.0256 0.044 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'
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'
Tb Tb -0.1723 4.1537 '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 Tb1 O5 142.52(11) . . ?
O1 Tb1 O7 78.32(10) . 2_665 ?
O5 Tb1 O7 74.25(10) . 2_665 ?
O1 Tb1 O6 81.22(10) . 2_665 ?
O5 Tb1 O6 117.95(10) . 2_665 ?
O7 Tb1 O6 80.28(10) 2_665 2_665 ?
O1 Tb1 O3 96.39(11) . . ?
O5 Tb1 O3 85.80(11) . . ?
O7 Tb1 O3 135.25(9) 2_665 . ?
O6 Tb1 O3 143.50(10) 2_665 . ?
O1 Tb1 O4 144.01(11) . . ?
O5 Tb1 O4 73.44(10) . . ?
O7 Tb1 O4 126.73(9) 2_665 . ?
O6 Tb1 O4 78.98(10) 2_665 . ?
O3 Tb1 O4 82.51(10) . . ?
O1 Tb1 O1W 73.51(11) . . ?
O5 Tb1 O1W 141.35(10) . . ?
O7 Tb1 O1W 142.01(10) 2_665 . ?
O6 Tb1 O1W 70.76(10) 2_665 . ?
O3 Tb1 O1W 73.65(10) . . ?
O4 Tb1 O1W 71.71(10) . . ?
O1 Tb1 O2 75.89(10) . . ?
O5 Tb1 O2 75.89(10) . . ?
O7 Tb1 O2 83.06(9) 2_665 . ?
O6 Tb1 O2 153.96(10) 2_665 . ?
O3 Tb1 O2 53.01(9) . . ?
O4 Tb1 O2 127.05(9) . . ?
O1W Tb1 O2 113.39(10) . . ?
N2 Cu1 N1 172.02(16) 2_656 . ?
O8 S2 O4 112.43(18) . . ?
O8 S2 O7 112.27(17) . . ?
O4 S2 O7 112.16(16) . . ?
O8 S2 C4 106.98(18) . . ?
O4 S2 C4 107.00(17) . . ?
O7 S2 C4 105.47(17) . . ?
O10 S1 O9 114.1(2) . . ?
O10 S1 O1 113.1(2) . . ?
O9 S1 O1 110.43(18) . . ?
O10 S1 C18 107.75(19) . . ?
O9 S1 C18 106.5(2) . . ?
O1 S1 C18 104.31(19) . . ?
C17 O3 Tb1 95.4(2) . . ?
C17 O2 Tb1 88.5(2) . . ?
S1 O1 Tb1 162.8(2) . . ?
S2 O4 Tb1 142.97(17) . . ?
C6 O5 Tb1 173.6(3) . . ?
S2 O7 Tb1 150.22(17) . 2_665 ?
C12 N1 C13 118.4(4) . . ?
C12 N1 Cu1 121.6(3) . . ?
C13 N1 Cu1 119.7(3) . . ?
C11 N2 C10 117.2(4) . . ?
C11 N2 Cu1 120.2(3) . 2_656 ?
C10 N2 Cu1 122.5(3) . 2_656 ?
C19 C20 C21 120.5(4) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C20 C19 C18 119.5(4) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C22 C18 C19 121.7(4) . . ?
C22 C18 S1 118.6(3) . . ?
C19 C18 S1 119.7(3) . . ?
C18 C22 C21 120.2(4) . 2_566 ?
C18 C22 H22 119.9 . . ?
C21 C22 H22 119.9 2_566 . ?
C20 C21 C21 120.0(5) . 2_566 ?
C20 C21 C22 121.9(4) . 2_566 ?
C21 C21 C22 118.1(5) 2_566 2_566 ?
C11 C8 C7 119.9(4) . . ?
C11 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
N2 C11 C8 122.7(4) . . ?
N2 C11 H11 118.7 . . ?
C8 C11 H11 118.7 . . ?
N2 C10 C9 123.1(4) . . ?
N2 C10 H10 118.5 . . ?
C9 C10 H10 118.5 . . ?
C7 C9 C10 119.5(4) . . ?
C7 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C4 C3 C2 120.0(4) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C1 C2 C3 122.5(4) . . ?
C1 C2 C2 118.8(5) . 2_655 ?
C3 C2 C2 118.6(5) . 2_655 ?
C5 C1 C2 121.7(4) 2_655 . ?
C5 C1 H1 119.1 2_655 . ?
C2 C1 H1 119.1 . . ?
C1 C5 C4 118.7(4) 2_655 . ?
C1 C5 H5 120.7 2_655 . ?
C4 C5 H5 120.7 . . ?
C3 C4 C5 122.1(4) . . ?
C3 C4 S2 118.9(3) . . ?
C5 C4 S2 119.0(3) . . ?
N1 C13 C14 122.4(4) . . ?
N1 C13 H13 118.8 . . ?
C14 C13 H13 118.8 . . ?
C13 C14 C16 119.2(4) . . ?
C13 C14 H14 120.4 . . ?
C16 C14 H14 120.4 . . ?
C15 C16 C14 118.3(4) . . ?
C15 C16 C17 121.1(4) . . ?
C14 C16 C17 120.5(4) . . ?
C12 C15 C16 119.1(4) . . ?
C12 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
N1 C12 C15 122.5(4) . . ?
N1 C12 H12 118.7 . . ?
C15 C12 H12 118.7 . . ?
C9 C7 C8 117.6(4) . . ?
C9 C7 C6 122.5(4) . . ?
C8 C7 C6 119.8(4) . . ?
O5 C6 O6 124.2(4) . . ?
O5 C6 C7 118.5(3) . . ?
O6 C6 C7 117.3(4) . . ?
O2 C17 O3 122.7(4) . . ?
O2 C17 C16 120.0(4) . . ?
O3 C17 C16 117.2(4) . . ?
C6 O6 Tb1 123.9(3) . 2_665 ?
Tb1 O1W H2W 122.8 . . ?
Tb1 O1W H1W 129.7 . . ?
H2W O1W H1W 104.9 . . ?
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
Tb1 O1 2.337(3) . ?
Tb1 O5 2.345(3) . ?
Tb1 O7 2.354(3) 2_665 ?
Tb1 O6 2.386(3) 2_665 ?
Tb1 O3 2.386(3) . ?
Tb1 O4 2.391(3) . ?
Tb1 O1W 2.428(3) . ?
Tb1 O2 2.541(3) . ?
Cu1 N2 1.883(3) 2_656 ?
Cu1 N1 1.885(3) . ?
S2 O8 1.440(3) . ?
S2 O4 1.460(3) . ?
S2 O7 1.467(3) . ?
S2 C4 1.775(4) . ?
S1 O10 1.437(3) . ?
S1 O9 1.448(3) . ?
S1 O1 1.471(3) . ?
S1 C18 1.784(4) . ?
O3 C17 1.261(5) . ?
O2 C17 1.250(5) . ?
O5 C6 1.251(5) . ?
O7 Tb1 2.354(3) 2_665 ?
N1 C12 1.339(5) . ?
N1 C13 1.341(5) . ?
N2 C11 1.335(6) . ?
N2 C10 1.339(6) . ?
N2 Cu1 1.883(3) 2_656 ?
C20 C19 1.374(6) . ?
C20 C21 1.416(6) . ?
C20 H20 0.9300 . ?
C19 C18 1.398(6) . ?
C19 H19 0.9300 . ?
C18 C22 1.375(6) . ?
C22 C21 1.421(6) 2_566 ?
C22 H22 0.9300 . ?
C21 C21 1.420(8) 2_566 ?
C21 C22 1.421(6) 2_566 ?
C8 C11 1.379(6) . ?
C8 C7 1.376(6) . ?
C8 H8 0.9300 . ?
C11 H11 0.9300 . ?
C10 C9 1.379(6) . ?
C10 H10 0.9300 . ?
C9 C7 1.374(6) . ?
C9 H9 0.9300 . ?
C3 C4 1.365(6) . ?
C3 C2 1.411(6) . ?
C3 H3 0.9300 . ?
C2 C1 1.412(6) . ?
C2 C2 1.433(8) 2_655 ?
C1 C5 1.359(6) 2_655 ?
C1 H1 0.9300 . ?
C5 C1 1.359(6) 2_655 ?
C5 C4 1.414(6) . ?
C5 H5 0.9300 . ?
C13 C14 1.376(6) . ?
C13 H13 0.9300 . ?
C14 C16 1.388(6) . ?
C14 H14 0.9300 . ?
C16 C15 1.385(6) . ?
C16 C17 1.512(5) . ?
C15 C12 1.378(6) . ?
C15 H15 0.9300 . ?
C12 H12 0.9300 . ?
C7 C6 1.514(5) . ?
C6 O6 1.266(5) . ?
O6 Tb1 2.386(3) 2_665 ?
O1W H2W 0.8204 . ?
O1W H1W 0.8114 . ?
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 Tb1 O3 C17 -69.9(3) . . . . ?
O5 Tb1 O3 C17 72.5(3) . . . . ?
O7 Tb1 O3 C17 9.9(3) 2_665 . . . ?
O6 Tb1 O3 C17 -153.8(2) 2_665 . . . ?
O4 Tb1 O3 C17 146.3(3) . . . . ?
O1W Tb1 O3 C17 -140.6(3) . . . . ?
O2 Tb1 O3 C17 -3.0(2) . . . . ?
O1 Tb1 O2 C17 112.5(3) . . . . ?
O5 Tb1 O2 C17 -92.4(2) . . . . ?
O7 Tb1 O2 C17 -167.9(2) 2_665 . . . ?
O6 Tb1 O2 C17 141.7(3) 2_665 . . . ?
O3 Tb1 O2 C17 3.0(2) . . . . ?
O4 Tb1 O2 C17 -36.4(3) . . . . ?
O1W Tb1 O2 C17 47.8(3) . . . . ?
O10 S1 O1 Tb1 3.3(7) . . . . ?
O9 S1 O1 Tb1 132.5(6) . . . . ?
C18 S1 O1 Tb1 -113.4(6) . . . . ?
O5 Tb1 O1 S1 19.2(7) . . . . ?
O7 Tb1 O1 S1 -24.4(6) 2_665 . . . ?
O6 Tb1 O1 S1 -106.2(6) 2_665 . . . ?
O3 Tb1 O1 S1 110.6(6) . . . . ?
O4 Tb1 O1 S1 -163.4(6) . . . . ?
O1W Tb1 O1 S1 -178.6(7) . . . . ?
O2 Tb1 O1 S1 61.3(6) . . . . ?
O8 S2 O4 Tb1 -167.3(2) . . . . ?
O7 S2 O4 Tb1 -39.7(3) . . . . ?
C4 S2 O4 Tb1 75.5(3) . . . . ?
O1 Tb1 O4 S2 157.9(2) . . . . ?
O5 Tb1 O4 S2 -23.7(3) . . . . ?
O7 Tb1 O4 S2 31.2(3) 2_665 . . . ?
O6 Tb1 O4 S2 100.1(3) 2_665 . . . ?
O3 Tb1 O4 S2 -111.5(3) . . . . ?
O1W Tb1 O4 S2 173.3(3) . . . . ?
O2 Tb1 O4 S2 -80.8(3) . . . . ?
O1 Tb1 O5 C6 -97(2) . . . . ?
O7 Tb1 O5 C6 -52(2) 2_665 . . . ?
O6 Tb1 O5 C6 17(2) 2_665 . . . ?
O3 Tb1 O5 C6 168(2) . . . . ?
O4 Tb1 O5 C6 85(2) . . . . ?
O1W Tb1 O5 C6 111(2) . . . . ?
O2 Tb1 O5 C6 -139(2) . . . . ?
O8 S2 O7 Tb1 159.3(3) . . . 2_665 ?
O4 S2 O7 Tb1 31.6(4) . . . 2_665 ?
C4 S2 O7 Tb1 -84.6(4) . . . 2_665 ?
N2 Cu1 N1 C12 56.2(13) 2_656 . . . ?
N2 Cu1 N1 C13 -117.6(11) 2_656 . . . ?
C21 C20 C19 C18 1.8(7) . . . . ?
C20 C19 C18 C22 -1.9(7) . . . . ?
C20 C19 C18 S1 176.2(3) . . . . ?
O10 S1 C18 C22 -54.3(4) . . . . ?
O9 S1 C18 C22 -177.1(3) . . . . ?
O1 S1 C18 C22 66.0(4) . . . . ?
O10 S1 C18 C19 127.5(4) . . . . ?
O9 S1 C18 C19 4.7(4) . . . . ?
O1 S1 C18 C19 -112.1(4) . . . . ?
C19 C18 C22 C21 0.8(7) . . . 2_566 ?
S1 C18 C22 C21 -177.3(3) . . . 2_566 ?
C19 C20 C21 C21 -0.7(8) . . . 2_566 ?
C19 C20 C21 C22 178.9(4) . . . 2_566 ?
C10 N2 C11 C8 1.1(8) . . . . ?
Cu1 N2 C11 C8 -175.0(4) 2_656 . . . ?
C7 C8 C11 N2 -0.9(8) . . . . ?
C11 N2 C10 C9 -0.3(7) . . . . ?
Cu1 N2 C10 C9 175.7(4) 2_656 . . . ?
N2 C10 C9 C7 -0.7(8) . . . . ?
C4 C3 C2 C1 -178.8(4) . . . . ?
C4 C3 C2 C2 1.0(7) . . . 2_655 ?
C3 C2 C1 C5 -178.9(4) . . . 2_655 ?
C2 C2 C1 C5 1.4(8) 2_655 . . 2_655 ?
C2 C3 C4 C5 -1.1(6) . . . . ?
C2 C3 C4 S2 -178.5(3) . . . . ?
C1 C5 C4 C3 0.0(6) 2_655 . . . ?
C1 C5 C4 S2 177.4(3) 2_655 . . . ?
O8 S2 C4 C3 95.2(3) . . . . ?
O4 S2 C4 C3 -144.1(3) . . . . ?
O7 S2 C4 C3 -24.5(4) . . . . ?
O8 S2 C4 C5 -82.3(3) . . . . ?
O4 S2 C4 C5 38.4(4) . . . . ?
O7 S2 C4 C5 158.0(3) . . . . ?
C12 N1 C13 C14 -2.1(7) . . . . ?
Cu1 N1 C13 C14 172.0(3) . . . . ?
N1 C13 C14 C16 2.3(7) . . . . ?
C13 C14 C16 C15 -0.8(6) . . . . ?
C13 C14 C16 C17 -177.9(4) . . . . ?
C14 C16 C15 C12 -0.9(6) . . . . ?
C17 C16 C15 C12 176.2(4) . . . . ?
C13 N1 C12 C15 0.3(7) . . . . ?
Cu1 N1 C12 C15 -173.6(3) . . . . ?
C16 C15 C12 N1 1.2(7) . . . . ?
C10 C9 C7 C8 0.8(7) . . . . ?
C10 C9 C7 C6 -176.1(4) . . . . ?
C11 C8 C7 C9 -0.1(7) . . . . ?
C11 C8 C7 C6 176.9(4) . . . . ?
Tb1 O5 C6 O6 -12(3) . . . . ?
Tb1 O5 C6 C7 170(2) . . . . ?
C9 C7 C6 O5 -174.0(4) . . . . ?
C8 C7 C6 O5 9.2(6) . . . . ?
C9 C7 C6 O6 8.0(6) . . . . ?
C8 C7 C6 O6 -168.8(4) . . . . ?
Tb1 O2 C17 O3 -5.4(4) . . . . ?
Tb1 O2 C17 C16 171.3(3) . . . . ?
Tb1 O3 C17 O2 5.8(4) . . . . ?
Tb1 O3 C17 C16 -171.0(3) . . . . ?
C15 C16 C17 O2 -172.2(4) . . . . ?
C14 C16 C17 O2 4.9(6) . . . . ?
C15 C16 C17 O3 4.7(6) . . . . ?
C14 C16 C17 O3 -178.3(4) . . . . ?
O5 C6 O6 Tb1 -5.2(5) . . . 2_665 ?
C7 C6 O6 Tb1 172.7(2) . . . 2_665 ?
