#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:13:36 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180382 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/51/7205121.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_7205121
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 Gd N2 O11 S2'
_chemical_formula_sum            'C22 H16 Cu Gd N2 O11 S2'
_chemical_formula_weight         769.31
_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                99.3880(10)
_cell_angle_beta                 100.1550(10)
_cell_angle_gamma                113.9630(10)
_cell_formula_units_Z            2
_cell_length_a                   9.4878(10)
_cell_length_b                   11.3999(12)
_cell_length_c                   12.373(2)
_cell_measurement_reflns_used    6207
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.75
_cell_measurement_theta_min      2.30
_cell_volume                     1162.0(3)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0304
_diffrn_reflns_av_sigmaI/netI    0.0349
_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            11256
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    3.993
_exptl_absorpt_correction_T_max  0.450
_exptl_absorpt_correction_T_min  0.399
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS,Bruker(2002)
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.199
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             750
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.615
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         4188
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0240
_refine_ls_R_factor_gt           0.0215
_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)+(0.0200P)²+0.4204P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0481
_refine_ls_wR_factor_ref         0.0492
_reflns_number_gt                3868
_reflns_number_total             4188
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00077A.TXT
_cod_data_source_block           gd
_cod_original_cell_volume        1162.1(3)
_cod_database_code               7205121
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
Gd1 Gd 0.309614(17) 0.466127(14) 0.096256(12) 0.01637(6) Uani 1 1 d . . .
Cu1 Cu 0.26009(6) -0.02303(5) 0.59624(4) 0.04159(13) Uani 1 1 d . . .
S2 S 0.30722(9) 0.23196(7) -0.14723(6) 0.01913(17) Uani 1 1 d . . .
S1 S 0.21629(10) 0.71354(8) 0.27385(7) 0.02461(18) Uani 1 1 d . . .
O3 O 0.1825(3) 0.2796(2) 0.1706(2) 0.0358(6) Uani 1 1 d . . .
O2 O 0.3773(3) 0.4529(2) 0.30130(19) 0.0297(5) Uani 1 1 d . . .
O1 O 0.2217(3) 0.6050(2) 0.1943(2) 0.0333(6) Uani 1 1 d . . .
O4 O 0.2394(2) 0.2946(2) -0.07276(18) 0.0238(5) Uani 1 1 d . . .
O9 O 0.1248(3) 0.7697(2) 0.21343(19) 0.0324(6) Uani 1 1 d . . .
O10 O 0.3712(3) 0.8098(3) 0.3445(2) 0.0458(7) Uani 1 1 d . . .
O5 O 0.5237(3) 0.4097(2) 0.10883(19) 0.0291(5) Uani 1 1 d . . .
O7 O 0.4540(2) 0.3297(2) -0.16390(18) 0.0243(5) Uani 1 1 d . . .
O8 O 0.1924(3) 0.1467(2) -0.25279(19) 0.0309(5) Uani 1 1 d . . .
N1 N 0.2484(3) 0.0860(3) 0.4994(2) 0.0262(6) Uani 1 1 d . . .
N2 N 0.7199(4) 0.1430(3) 0.3221(2) 0.0309(7) Uani 1 1 d . . .
C20 C -0.1371(4) 0.5572(4) 0.4234(3) 0.0324(8) Uani 1 1 d . . .
H20 H -0.2390 0.5508 0.4188 0.039 Uiso 1 1 calc R . .
C19 C -0.0481(4) 0.6261(4) 0.3585(3) 0.0320(8) Uani 1 1 d . . .
H19 H -0.0880 0.6678 0.3116 0.038 Uiso 1 1 calc R . .
C18 C 0.1040(4) 0.6326(3) 0.3641(3) 0.0258(7) Uani 1 1 d . . .
C22 C 0.1662(4) 0.5744(3) 0.4337(3) 0.0277(8) Uani 1 1 d . . .
H22 H 0.2676 0.5808 0.4361 0.033 Uiso 1 1 calc R . .
C21 C -0.0771(4) 0.4958(3) 0.4973(3) 0.0267(7) Uani 1 1 d . . .
C8 C 0.5648(4) 0.2433(4) 0.2429(3) 0.0348(9) Uani 1 1 d . . .
H8 H 0.4720 0.2544 0.2360 0.042 Uiso 1 1 calc R . .
C11 C 0.5901(5) 0.1636(4) 0.3085(3) 0.0427(10) Uani 1 1 d . . .
H11 H 0.5132 0.1222 0.3451 0.051 Uiso 1 1 calc R . .
C10 C 0.8281(4) 0.2061(4) 0.2692(3) 0.0368(9) Uani 1 1 d . . .
H10 H 0.9207 0.1946 0.2782 0.044 Uiso 1 1 calc R . .
C9 C 0.8101(4) 0.2868(4) 0.2024(3) 0.0307(8) Uani 1 1 d . . .
H9 H 0.8889 0.3280 0.1672 0.037 Uiso 1 1 calc R . .
C3 C 0.5010(4) 0.1194(3) -0.0863(3) 0.0238(7) Uani 1 1 d . . .
H3 H 0.5623 0.1674 -0.1292 0.029 Uiso 1 1 calc R . .
C2 C 0.5483(4) 0.0358(3) -0.0326(3) 0.0213(7) Uani 1 1 d . . .
C1 C 0.6883(4) 0.0237(3) -0.0400(3) 0.0300(8) Uani 1 1 d . . .
H1 H 0.7527 0.0721 -0.0812 0.036 Uiso 1 1 calc R . .
C5 C 0.2691(4) 0.0579(3) -0.0123(3) 0.0276(8) Uani 1 1 d . . .
H5 H 0.1768 0.0657 -0.0062 0.033 Uiso 1 1 calc R . .
C4 C 0.3651(4) 0.1301(3) -0.0753(3) 0.0212(7) Uani 1 1 d . . .
C13 C 0.3431(4) 0.2180(3) 0.5353(3) 0.0274(8) Uani 1 1 d . . .
H13 H 0.4037 0.2550 0.6107 0.033 Uiso 1 1 calc R . .
C14 C 0.3525(4) 0.2997(3) 0.4636(3) 0.0254(7) Uani 1 1 d . . .
H14 H 0.4206 0.3903 0.4904 0.031 Uiso 1 1 calc R . .
C16 C 0.2610(4) 0.2473(3) 0.3515(3) 0.0209(7) Uani 1 1 d . . .
C15 C 0.1624(4) 0.1119(3) 0.3158(3) 0.0265(7) Uani 1 1 d . . .
H15 H 0.0981 0.0731 0.2414 0.032 Uiso 1 1 calc R . .
C12 C 0.1599(4) 0.0349(3) 0.3910(3) 0.0287(8) Uani 1 1 d . . .
H12 H 0.0941 -0.0562 0.3656 0.034 Uiso 1 1 calc R . .
C7 C 0.6748(4) 0.3064(3) 0.1878(3) 0.0206(7) Uani 1 1 d . . .
C6 C 0.6433(4) 0.3879(3) 0.1105(3) 0.0216(7) Uani 1 1 d . . .
C17 C 0.2740(4) 0.3339(3) 0.2703(3) 0.0243(7) Uani 1 1 d . . .
O6 O 0.7362(3) 0.4257(2) 0.04889(18) 0.0278(5) Uani 1 1 d . . .
O1W O 0.0225(3) 0.3733(2) 0.00936(18) 0.0292(5) Uani 1 1 d D . .
H2W H -0.0209 0.3255 -0.0558 0.044 Uiso 1 1 d RD . .
H1W H -0.0418 0.3980 0.0259 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'
Gd Gd -0.1653 3.9035 '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 Gd1 O5 142.49(8) . . ?
O1 Gd1 O7 78.10(8) . 2_665 ?
O5 Gd1 O7 74.18(8) . 2_665 ?
O1 Gd1 O4 144.11(8) . . ?
O5 Gd1 O4 73.39(7) . . ?
O7 Gd1 O4 126.73(7) 2_665 . ?
O1 Gd1 O3 96.26(9) . . ?
O5 Gd1 O3 86.39(8) . . ?
O7 Gd1 O3 135.41(8) 2_665 . ?
O4 Gd1 O3 82.66(8) . . ?
O1 Gd1 O6 81.02(8) . 2_665 ?
O5 Gd1 O6 117.83(8) . 2_665 ?
O7 Gd1 O6 80.25(7) 2_665 2_665 ?
O4 Gd1 O6 79.05(7) . 2_665 ?
O3 Gd1 O6 143.24(8) . 2_665 ?
O1 Gd1 O1W 73.76(8) . . ?
O5 Gd1 O1W 141.31(8) . . ?
O7 Gd1 O1W 142.00(7) 2_665 . ?
O4 Gd1 O1W 71.59(7) . . ?
O3 Gd1 O1W 73.40(8) . . ?
O6 Gd1 O1W 70.65(7) 2_665 . ?
O1 Gd1 O2 75.92(8) . . ?
O5 Gd1 O2 76.21(8) . . ?
O7 Gd1 O2 83.33(7) 2_665 . ?
O4 Gd1 O2 126.94(7) . . ?
O3 Gd1 O2 52.83(7) . . ?
O6 Gd1 O2 153.98(8) 2_665 . ?
O1W Gd1 O2 113.26(7) . . ?
N2 Cu1 N1 172.37(12) 2_656 . ?
O8 S2 O4 112.61(14) . . ?
O8 S2 O7 112.47(14) . . ?
O4 S2 O7 111.85(13) . . ?
O8 S2 C4 106.87(14) . . ?
O4 S2 C4 106.70(13) . . ?
O7 S2 C4 105.79(13) . . ?
O10 S1 O9 114.20(16) . . ?
O10 S1 O1 113.04(16) . . ?
O9 S1 O1 110.35(14) . . ?
O10 S1 C18 107.55(15) . . ?
O9 S1 C18 106.77(15) . . ?
O1 S1 C18 104.19(15) . . ?
C17 O3 Gd1 95.3(2) . . ?
C17 O2 Gd1 88.72(19) . . ?
S1 O1 Gd1 163.28(16) . . ?
S2 O4 Gd1 143.00(13) . . ?
C6 O5 Gd1 174.5(2) . . ?
S2 O7 Gd1 150.49(13) . 2_665 ?
C12 N1 C13 118.2(3) . . ?
C12 N1 Cu1 121.8(2) . . ?
C13 N1 Cu1 119.7(2) . . ?
C11 N2 C10 116.4(3) . . ?
C11 N2 Cu1 120.7(2) . 2_656 ?
C10 N2 Cu1 122.8(2) . 2_656 ?
C19 C20 C21 121.4(3) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 H20 119.3 . . ?
C20 C19 C18 118.9(3) . . ?
C20 C19 H19 120.5 . . ?
C18 C19 H19 120.5 . . ?
C22 C18 C19 121.6(3) . . ?
C22 C18 S1 118.9(3) . . ?
C19 C18 S1 119.4(3) . . ?
C18 C22 C21 120.4(3) . 2_566 ?
C18 C22 H22 119.8 . . ?
C21 C22 H22 119.8 2_566 . ?
C20 C21 C21 119.1(4) . 2_566 ?
C20 C21 C22 122.3(3) . 2_566 ?
C21 C21 C22 118.6(4) 2_566 2_566 ?
C7 C8 C11 120.6(3) . . ?
C7 C8 H8 119.7 . . ?
C11 C8 H8 119.7 . . ?
N2 C11 C8 122.9(3) . . ?
N2 C11 H11 118.6 . . ?
C8 C11 H11 118.6 . . ?
N2 C10 C9 123.7(3) . . ?
N2 C10 H10 118.2 . . ?
C9 C10 H10 118.2 . . ?
C10 C9 C7 119.6(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 . . ?
C1 C2 C3 122.2(3) . . ?
C1 C2 C2 119.5(4) . 2_655 ?
C3 C2 C2 118.3(3) . 2_655 ?
C5 C1 C2 121.0(3) 2_655 . ?
C5 C1 H1 119.5 2_655 . ?
C2 C1 H1 119.5 . . ?
C1 C5 C4 119.7(3) 2_655 . ?
C1 C5 H5 120.2 2_655 . ?
C4 C5 H5 120.2 . . ?
C3 C4 C5 121.2(3) . . ?
C3 C4 S2 118.8(2) . . ?
C5 C4 S2 119.9(2) . . ?
N1 C13 C14 121.8(3) . . ?
N1 C13 H13 119.1 . . ?
C14 C13 H13 119.1 . . ?
C13 C14 C16 120.2(3) . . ?
C13 C14 H14 119.9 . . ?
C16 C14 H14 119.9 . . ?
C15 C16 C14 117.6(3) . . ?
C15 C16 C17 121.3(3) . . ?
C14 C16 C17 121.1(3) . . ?
C12 C15 C16 119.6(3) . . ?
C12 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
N1 C12 C15 122.6(3) . . ?
N1 C12 H12 118.7 . . ?
C15 C12 H12 118.7 . . ?
C8 C7 C9 116.8(3) . . ?
C8 C7 C6 120.8(3) . . ?
C9 C7 C6 122.3(3) . . ?
O5 C6 O6 124.2(3) . . ?
O5 C6 C7 118.3(3) . . ?
O6 C6 C7 117.5(3) . . ?
O2 C17 O3 122.8(3) . . ?
O2 C17 C16 119.9(3) . . ?
O3 C17 C16 117.2(3) . . ?
C6 O6 Gd1 123.0(2) . 2_665 ?
Gd1 O1W H2W 122.8 . . ?
Gd1 O1W H1W 129.6 . . ?
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
Gd1 O1 2.340(2) . ?
Gd1 O5 2.356(2) . ?
Gd1 O7 2.368(2) 2_665 ?
Gd1 O4 2.399(2) . ?
Gd1 O3 2.402(2) . ?
Gd1 O6 2.412(2) 2_665 ?
Gd1 O1W 2.439(2) . ?
Gd1 O2 2.550(2) . ?
Cu1 N2 1.877(3) 2_656 ?
Cu1 N1 1.882(3) . ?
S2 O8 1.436(2) . ?
S2 O4 1.463(2) . ?
S2 O7 1.463(2) . ?
S2 C4 1.768(3) . ?
S1 O10 1.432(3) . ?
S1 O9 1.450(2) . ?
S1 O1 1.475(2) . ?
S1 C18 1.786(3) . ?
O3 C17 1.263(4) . ?
O2 C17 1.251(4) . ?
O5 C6 1.253(4) . ?
O7 Gd1 2.368(2) 2_665 ?
N1 C12 1.339(4) . ?
N1 C13 1.346(4) . ?
N2 C11 1.332(4) . ?
N2 C10 1.338(4) . ?
N2 Cu1 1.877(3) 2_656 ?
C20 C19 1.371(5) . ?
C20 C21 1.413(5) . ?
C20 H20 0.9300 . ?
C19 C18 1.403(5) . ?
C19 H19 0.9300 . ?
C18 C22 1.363(5) . ?
C22 C21 1.418(5) 2_566 ?
C22 H22 0.9300 . ?
C21 C21 1.415(6) 2_566 ?
C21 C22 1.418(5) 2_566 ?
C8 C7 1.369(4) . ?
C8 C11 1.375(5) . ?
C8 H8 0.9300 . ?
C11 H11 0.9300 . ?
C10 C9 1.373(5) . ?
C10 H10 0.9300 . ?
C9 C7 1.377(4) . ?
C9 H9 0.9300 . ?
C3 C4 1.370(4) . ?
C3 C2 1.414(4) . ?
C3 H3 0.9300 . ?
C2 C1 1.407(4) . ?
C2 C2 1.423(6) 2_655 ?
C1 C5 1.363(5) 2_655 ?
C1 H1 0.9300 . ?
C5 C1 1.363(5) 2_655 ?
C5 C4 1.402(4) . ?
C5 H5 0.9300 . ?
C13 C14 1.375(4) . ?
C13 H13 0.9300 . ?
C14 C16 1.385(4) . ?
C14 H14 0.9300 . ?
C16 C15 1.382(4) . ?
C16 C17 1.506(4) . ?
C15 C12 1.377(4) . ?
C15 H15 0.9300 . ?
C12 H12 0.9300 . ?
C7 C6 1.511(4) . ?
C6 O6 1.257(4) . ?
O6 Gd1 2.412(2) 2_665 ?
O1W H2W 0.8208 . ?
O1W H1W 0.8108 . ?
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 Gd1 O3 C17 -70.3(2) . . . . ?
O5 Gd1 O3 C17 72.2(2) . . . . ?
O7 Gd1 O3 C17 9.1(3) 2_665 . . . ?
O4 Gd1 O3 C17 145.9(2) . . . . ?
O6 Gd1 O3 C17 -153.62(18) 2_665 . . . ?
O1W Gd1 O3 C17 -141.2(2) . . . . ?
O2 Gd1 O3 C17 -3.22(18) . . . . ?
O1 Gd1 O2 C17 112.6(2) . . . . ?
O5 Gd1 O2 C17 -92.78(19) . . . . ?
O7 Gd1 O2 C17 -168.07(19) 2_665 . . . ?
O4 Gd1 O2 C17 -36.3(2) . . . . ?
O3 Gd1 O2 C17 3.24(18) . . . . ?
O6 Gd1 O2 C17 140.9(2) 2_665 . . . ?
O1W Gd1 O2 C17 47.5(2) . . . . ?
O10 S1 O1 Gd1 3.2(6) . . . . ?
O9 S1 O1 Gd1 132.4(5) . . . . ?
C18 S1 O1 Gd1 -113.3(5) . . . . ?
O5 Gd1 O1 S1 18.6(6) . . . . ?
O7 Gd1 O1 S1 -24.4(5) 2_665 . . . ?
O4 Gd1 O1 S1 -163.1(4) . . . . ?
O3 Gd1 O1 S1 110.8(5) . . . . ?
O6 Gd1 O1 S1 -106.2(5) 2_665 . . . ?
O1W Gd1 O1 S1 -178.5(5) . . . . ?
O2 Gd1 O1 S1 61.7(5) . . . . ?
O8 S2 O4 Gd1 -167.56(19) . . . . ?
O7 S2 O4 Gd1 -39.7(2) . . . . ?
C4 S2 O4 Gd1 75.5(2) . . . . ?
O1 Gd1 O4 S2 157.91(18) . . . . ?
O5 Gd1 O4 S2 -23.1(2) . . . . ?
O7 Gd1 O4 S2 31.6(2) 2_665 . . . ?
O3 Gd1 O4 S2 -111.5(2) . . . . ?
O6 Gd1 O4 S2 100.5(2) 2_665 . . . ?
O1W Gd1 O4 S2 173.6(2) . . . . ?
O2 Gd1 O4 S2 -80.7(2) . . . . ?
O1 Gd1 O5 C6 -92(2) . . . . ?
O7 Gd1 O5 C6 -49(2) 2_665 . . . ?
O4 Gd1 O5 C6 89(2) . . . . ?
O3 Gd1 O5 C6 172(2) . . . . ?
O6 Gd1 O5 C6 21(2) 2_665 . . . ?
O1W Gd1 O5 C6 114(2) . . . . ?
O2 Gd1 O5 C6 -135(2) . . . . ?
O8 S2 O7 Gd1 159.2(2) . . . 2_665 ?
O4 S2 O7 Gd1 31.3(3) . . . 2_665 ?
C4 S2 O7 Gd1 -84.5(3) . . . 2_665 ?
N2 Cu1 N1 C12 54.6(11) 2_656 . . . ?
N2 Cu1 N1 C13 -118.6(9) 2_656 . . . ?
C21 C20 C19 C18 1.5(5) . . . . ?
C20 C19 C18 C22 -1.2(5) . . . . ?
C20 C19 C18 S1 176.3(3) . . . . ?
O10 S1 C18 C22 -55.0(3) . . . . ?
O9 S1 C18 C22 -177.9(3) . . . . ?
O1 S1 C18 C22 65.3(3) . . . . ?
O10 S1 C18 C19 127.4(3) . . . . ?
O9 S1 C18 C19 4.4(3) . . . . ?
O1 S1 C18 C19 -112.4(3) . . . . ?
C19 C18 C22 C21 0.4(5) . . . 2_566 ?
S1 C18 C22 C21 -177.2(3) . . . 2_566 ?
C19 C20 C21 C21 -0.9(6) . . . 2_566 ?
C19 C20 C21 C22 179.2(3) . . . 2_566 ?
C10 N2 C11 C8 0.9(6) . . . . ?
Cu1 N2 C11 C8 -175.4(3) 2_656 . . . ?
C7 C8 C11 N2 -0.2(6) . . . . ?
C11 N2 C10 C9 -1.0(6) . . . . ?
Cu1 N2 C10 C9 175.2(3) 2_656 . . . ?
N2 C10 C9 C7 0.3(6) . . . . ?
C4 C3 C2 C1 -178.9(3) . . . . ?
C4 C3 C2 C2 -0.1(5) . . . 2_655 ?
C3 C2 C1 C5 -179.8(3) . . . 2_655 ?
C2 C2 C1 C5 1.5(6) 2_655 . . 2_655 ?
C2 C3 C4 C5 -0.8(5) . . . . ?
C2 C3 C4 S2 -178.2(2) . . . . ?
C1 C5 C4 C3 0.5(5) 2_655 . . . ?
C1 C5 C4 S2 177.9(3) 2_655 . . . ?
O8 S2 C4 C3 95.4(3) . . . . ?
O4 S2 C4 C3 -143.9(3) . . . . ?
O7 S2 C4 C3 -24.7(3) . . . . ?
O8 S2 C4 C5 -82.1(3) . . . . ?
O4 S2 C4 C5 38.6(3) . . . . ?
O7 S2 C4 C5 157.9(3) . . . . ?
C12 N1 C13 C14 -1.1(5) . . . . ?
Cu1 N1 C13 C14 172.4(3) . . . . ?
N1 C13 C14 C16 1.2(5) . . . . ?
C13 C14 C16 C15 -0.3(5) . . . . ?
C13 C14 C16 C17 -177.7(3) . . . . ?
C14 C16 C15 C12 -0.7(5) . . . . ?
C17 C16 C15 C12 176.6(3) . . . . ?
C13 N1 C12 C15 0.1(5) . . . . ?
Cu1 N1 C12 C15 -173.3(3) . . . . ?
C16 C15 C12 N1 0.9(5) . . . . ?
C11 C8 C7 C9 -0.6(5) . . . . ?
C11 C8 C7 C6 176.6(3) . . . . ?
C10 C9 C7 C8 0.5(5) . . . . ?
C10 C9 C7 C6 -176.6(3) . . . . ?
Gd1 O5 C6 O6 -16(2) . . . . ?
Gd1 O5 C6 C7 167(2) . . . . ?
C8 C7 C6 O5 8.6(5) . . . . ?
C9 C7 C6 O5 -174.4(3) . . . . ?
C8 C7 C6 O6 -169.1(3) . . . . ?
C9 C7 C6 O6 7.9(5) . . . . ?
Gd1 O2 C17 O3 -5.8(3) . . . . ?
Gd1 O2 C17 C16 171.0(3) . . . . ?
Gd1 O3 C17 O2 6.2(3) . . . . ?
Gd1 O3 C17 C16 -170.7(2) . . . . ?
C15 C16 C17 O2 -171.9(3) . . . . ?
C14 C16 C17 O2 5.4(5) . . . . ?
C15 C16 C17 O3 5.1(5) . . . . ?
C14 C16 C17 O3 -177.6(3) . . . . ?
O5 C6 O6 Gd1 -5.0(4) . . . 2_665 ?
C7 C6 O6 Gd1 172.52(19) . . . 2_665 ?
