#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:13:36 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180382 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/51/7205122.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_7205122
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 Sm'
_chemical_formula_sum            'C22 H16 Cu N2 O11 S2 Sm'
_chemical_formula_weight         762.42
_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                99.4600(10)
_cell_angle_beta                 100.1680(10)
_cell_angle_gamma                114.0120(10)
_cell_formula_units_Z            2
_cell_length_a                   9.5121(5)
_cell_length_b                   11.4333(6)
_cell_length_c                   12.3811(10)
_cell_measurement_reflns_used    4958
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.05
_cell_measurement_theta_min      2.37
_cell_volume                     1168.14(13)
_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 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0270
_diffrn_reflns_av_sigmaI/netI    0.0399
_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       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8340
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    3.647
_exptl_absorpt_correction_T_max  0.482
_exptl_absorpt_correction_T_min  0.421
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS,Bruker(2002)
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.168
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             746
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.412
_refine_diff_density_min         -0.675
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         4204
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0240
_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)+(0.0180P)²+0.7126P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0536
_refine_ls_wR_factor_ref         0.0552
_reflns_number_gt                3844
_reflns_number_total             4204
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00077A.TXT
_cod_data_source_block           sm
_cod_database_code               7205122
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
Sm1 Sm 0.31025(2) 0.466489(16) 0.096550(14) 0.01630(6) Uani 1 1 d . . .
Cu1 Cu 0.26246(7) -0.02351(5) 0.59551(4) 0.04203(14) Uani 1 1 d . . .
S2 S 0.30569(10) 0.22957(8) -0.14768(7) 0.01947(18) Uani 1 1 d . . .
S1 S 0.21567(11) 0.71504(9) 0.27536(7) 0.0252(2) Uani 1 1 d . . .
O3 O 0.1827(3) 0.2789(3) 0.1720(2) 0.0377(7) Uani 1 1 d . . .
O2 O 0.3777(3) 0.4522(2) 0.3026(2) 0.0308(6) Uani 1 1 d . . .
O1 O 0.2234(3) 0.6072(3) 0.1965(2) 0.0342(6) Uani 1 1 d . . .
O4 O 0.2385(3) 0.2922(2) -0.07320(19) 0.0238(5) Uani 1 1 d . . .
O9 O 0.1232(3) 0.7694(2) 0.2139(2) 0.0317(6) Uani 1 1 d . . .
O10 O 0.3692(3) 0.8122(3) 0.3461(2) 0.0473(8) Uani 1 1 d . . .
O5 O 0.5271(3) 0.4101(2) 0.1080(2) 0.0294(6) Uani 1 1 d . . .
O7 O 0.4515(3) 0.3274(2) -0.1653(2) 0.0241(5) Uani 1 1 d . . .
O8 O 0.1900(3) 0.1434(2) -0.2531(2) 0.0304(6) Uani 1 1 d . . .
N1 N 0.2515(4) 0.0862(3) 0.4998(3) 0.0268(7) Uani 1 1 d . . .
N2 N 0.7181(4) 0.1437(3) 0.3226(3) 0.0309(7) Uani 1 1 d . . .
C20 C -0.1375(5) 0.5579(4) 0.4247(3) 0.0337(9) Uani 1 1 d . . .
H20 H -0.2388 0.5519 0.4208 0.040 Uiso 1 1 calc R . .
C19 C -0.0489(5) 0.6267(4) 0.3601(3) 0.0316(9) Uani 1 1 d . . .
H19 H -0.0891 0.6684 0.3137 0.038 Uiso 1 1 calc R . .
C18 C 0.1040(4) 0.6339(4) 0.3643(3) 0.0264(8) Uani 1 1 d . . .
C22 C 0.1657(5) 0.5748(4) 0.4336(3) 0.0288(8) Uani 1 1 d . . .
H22 H 0.2667 0.5809 0.4356 0.035 Uiso 1 1 calc R . .
C21 C -0.0771(4) 0.4957(4) 0.4976(3) 0.0271(8) Uani 1 1 d . . .
C8 C 0.5647(5) 0.2442(4) 0.2434(3) 0.0372(10) Uani 1 1 d . . .
H8 H 0.4730 0.2565 0.2366 0.045 Uiso 1 1 calc R . .
C11 C 0.5889(5) 0.1647(4) 0.3087(4) 0.0437(11) Uani 1 1 d . . .
H11 H 0.5118 0.1235 0.3449 0.052 Uiso 1 1 calc R . .
C10 C 0.8267(5) 0.2053(4) 0.2698(3) 0.0360(10) Uani 1 1 d . . .
H10 H 0.9183 0.1928 0.2788 0.043 Uiso 1 1 calc R . .
C9 C 0.8103(4) 0.2859(4) 0.2034(3) 0.0312(9) Uani 1 1 d . . .
H9 H 0.8897 0.3269 0.1688 0.037 Uiso 1 1 calc R . .
C3 C 0.5003(4) 0.1183(3) -0.0865(3) 0.0226(7) Uani 1 1 d . . .
H3 H 0.5610 0.1656 -0.1299 0.027 Uiso 1 1 calc R . .
C2 C 0.5482(4) 0.0363(3) -0.0319(3) 0.0236(8) Uani 1 1 d . . .
C1 C 0.6877(4) 0.0234(4) -0.0401(3) 0.0300(9) Uani 1 1 d . . .
H1 H 0.7509 0.0710 -0.0822 0.036 Uiso 1 1 calc R . .
C5 C 0.2682(4) 0.0567(3) -0.0119(3) 0.0292(9) Uani 1 1 d . . .
H5 H 0.1761 0.0644 -0.0057 0.035 Uiso 1 1 calc R . .
C4 C 0.3649(4) 0.1284(3) -0.0759(3) 0.0209(7) Uani 1 1 d . . .
C13 C 0.3449(5) 0.2174(4) 0.5350(3) 0.0279(8) Uani 1 1 d . . .
H13 H 0.4054 0.2544 0.6105 0.033 Uiso 1 1 calc R . .
C14 C 0.3550(4) 0.2991(3) 0.4647(3) 0.0251(8) Uani 1 1 d . . .
H14 H 0.4239 0.3894 0.4918 0.030 Uiso 1 1 calc R . .
C16 C 0.2623(4) 0.2472(3) 0.3523(3) 0.0208(7) Uani 1 1 d . . .
C15 C 0.1633(4) 0.1123(4) 0.3165(3) 0.0273(8) Uani 1 1 d . . .
H15 H 0.0985 0.0738 0.2422 0.033 Uiso 1 1 calc R . .
C12 C 0.1609(4) 0.0354(3) 0.3912(3) 0.0288(9) Uani 1 1 d . . .
H12 H 0.0941 -0.0554 0.3657 0.035 Uiso 1 1 calc R . .
C7 C 0.6759(4) 0.3060(3) 0.1878(3) 0.0213(7) Uani 1 1 d . . .
C6 C 0.6455(4) 0.3878(3) 0.1109(3) 0.0202(7) Uani 1 1 d . . .
C17 C 0.2741(4) 0.3332(4) 0.2720(3) 0.0249(8) Uani 1 1 d . . .
O6 O 0.7390(3) 0.4246(2) 0.0493(2) 0.0286(6) Uani 1 1 d . . .
O1W O 0.0212(3) 0.3725(2) 0.0096(2) 0.0290(6) Uani 1 1 d D . .
H2W H -0.0222 0.3247 -0.0555 0.043 Uiso 1 1 d RD . .
H1W H -0.0431 0.3972 0.0261 0.043 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'
Sm Sm -0.1638 3.4418 '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 Sm1 O5 142.35(9) . . ?
O1 Sm1 O7 77.70(9) . 2_665 ?
O5 Sm1 O7 74.13(8) . 2_665 ?
O1 Sm1 O4 144.53(9) . . ?
O5 Sm1 O4 73.11(8) . . ?
O7 Sm1 O4 127.20(8) 2_665 . ?
O1 Sm1 O3 96.27(9) . . ?
O5 Sm1 O3 86.72(9) . . ?
O7 Sm1 O3 135.21(8) 2_665 . ?
O4 Sm1 O3 82.31(9) . . ?
O1 Sm1 O6 80.57(8) . 2_665 ?
O5 Sm1 O6 118.13(8) . 2_665 ?
O7 Sm1 O6 80.59(8) 2_665 2_665 ?
O4 Sm1 O6 79.80(8) . 2_665 ?
O3 Sm1 O6 142.93(9) . 2_665 ?
O1 Sm1 O1W 74.06(9) . . ?
O5 Sm1 O1W 141.28(8) . . ?
O7 Sm1 O1W 142.08(8) 2_665 . ?
O4 Sm1 O1W 71.62(8) . . ?
O3 Sm1 O1W 73.29(8) . . ?
O6 Sm1 O1W 70.33(8) 2_665 . ?
O1 Sm1 O2 75.89(8) . . ?
O5 Sm1 O2 76.56(8) . . ?
O7 Sm1 O2 83.51(8) 2_665 . ?
O4 Sm1 O2 126.22(7) . . ?
O3 Sm1 O2 52.41(8) . . ?
O6 Sm1 O2 153.90(8) 2_665 . ?
O1W Sm1 O2 112.89(8) . . ?
N1 Cu1 N2 172.79(13) . 2_656 ?
O8 S2 O4 112.57(15) . . ?
O8 S2 O7 112.39(15) . . ?
O4 S2 O7 111.78(14) . . ?
O8 S2 C4 106.74(15) . . ?
O4 S2 C4 106.93(14) . . ?
O7 S2 C4 105.90(14) . . ?
O10 S1 O9 114.24(17) . . ?
O10 S1 O1 112.92(17) . . ?
O9 S1 O1 110.33(15) . . ?
O10 S1 C18 107.76(17) . . ?
O9 S1 C18 106.81(16) . . ?
O1 S1 C18 104.05(16) . . ?
C17 O3 Sm1 95.6(2) . . ?
C17 O2 Sm1 89.3(2) . . ?
S1 O1 Sm1 164.43(18) . . ?
S2 O4 Sm1 142.99(14) . . ?
C6 O5 Sm1 175.7(2) . . ?
S2 O7 Sm1 150.05(15) . 2_665 ?
C13 N1 C12 117.7(3) . . ?
C13 N1 Cu1 120.5(2) . . ?
C12 N1 Cu1 121.6(2) . . ?
C11 N2 C10 116.7(3) . . ?
C11 N2 Cu1 120.9(3) . 2_656 ?
C10 N2 Cu1 122.2(3) . 2_656 ?
C19 C20 C21 121.0(3) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
C20 C19 C18 119.7(3) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C22 C18 C19 120.8(3) . . ?
C22 C18 S1 119.0(3) . . ?
C19 C18 S1 120.2(3) . . ?
C18 C22 C21 120.6(3) . 2_566 ?
C18 C22 H22 119.7 . . ?
C21 C22 H22 119.7 2_566 . ?
C21 C21 C22 118.8(4) 2_566 2_566 ?
C21 C21 C20 119.1(4) 2_566 . ?
C22 C21 C20 122.1(3) 2_566 . ?
C11 C8 C7 120.2(4) . . ?
C11 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
N2 C11 C8 122.9(4) . . ?
N2 C11 H11 118.6 . . ?
C8 C11 H11 118.6 . . ?
N2 C10 C9 123.5(3) . . ?
N2 C10 H10 118.2 . . ?
C9 C10 H10 118.2 . . ?
C10 C9 C7 119.7(3) . . ?
C10 C9 H9 120.2 . . ?
C7 C9 H9 120.2 . . ?
C4 C3 C2 120.1(3) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C2 C2 118.6(4) . 2_655 ?
C3 C2 C1 122.0(3) . . ?
C2 C2 C1 119.3(4) 2_655 . ?
C5 C1 C2 121.5(3) 2_655 . ?
C5 C1 H1 119.3 2_655 . ?
C2 C1 H1 119.3 . . ?
C1 C5 C4 118.8(3) 2_655 . ?
C1 C5 H5 120.6 2_655 . ?
C4 C5 H5 120.6 . . ?
C3 C4 C5 121.6(3) . . ?
C3 C4 S2 119.1(3) . . ?
C5 C4 S2 119.3(3) . . ?
N1 C13 C14 122.7(3) . . ?
N1 C13 H13 118.7 . . ?
C14 C13 H13 118.7 . . ?
C13 C14 C16 119.9(3) . . ?
C13 C14 H14 120.0 . . ?
C16 C14 H14 120.0 . . ?
C15 C16 C14 117.5(3) . . ?
C15 C16 C17 121.2(3) . . ?
C14 C16 C17 121.3(3) . . ?
C12 C15 C16 119.7(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 117.0(3) . . ?
C8 C7 C6 120.3(3) . . ?
C9 C7 C6 122.7(3) . . ?
O5 C6 O6 123.9(3) . . ?
O5 C6 C7 118.9(3) . . ?
O6 C6 C7 117.1(3) . . ?
O2 C17 O3 122.4(3) . . ?
O2 C17 C16 120.1(3) . . ?
O3 C17 C16 117.3(3) . . ?
C6 O6 Sm1 121.7(2) . 2_665 ?
Sm1 O1W H2W 122.7 . . ?
Sm1 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
Sm1 O1 2.364(2) . ?
Sm1 O5 2.387(2) . ?
Sm1 O7 2.393(2) 2_665 ?
Sm1 O4 2.422(2) . ?
Sm1 O3 2.426(2) . ?
Sm1 O6 2.439(2) 2_665 ?
Sm1 O1W 2.458(2) . ?
Sm1 O2 2.567(2) . ?
Cu1 N1 1.881(3) . ?
Cu1 N2 1.884(3) 2_656 ?
S2 O8 1.440(3) . ?
S2 O4 1.461(2) . ?
S2 O7 1.465(2) . ?
S2 C4 1.771(3) . ?
S1 O10 1.429(3) . ?
S1 O9 1.450(3) . ?
S1 O1 1.477(2) . ?
S1 C18 1.774(4) . ?
O3 C17 1.266(4) . ?
O2 C17 1.254(4) . ?
O5 C6 1.248(4) . ?
O7 Sm1 2.393(2) 2_665 ?
N1 C13 1.339(5) . ?
N1 C12 1.348(5) . ?
N2 C11 1.332(5) . ?
N2 C10 1.337(5) . ?
N2 Cu1 1.884(3) 2_656 ?
C20 C19 1.369(5) . ?
C20 C21 1.419(5) . ?
C20 H20 0.9300 . ?
C19 C18 1.414(5) . ?
C19 H19 0.9300 . ?
C18 C22 1.369(5) . ?
C22 C21 1.419(5) 2_566 ?
C22 H22 0.9300 . ?
C21 C21 1.419(7) 2_566 ?
C21 C22 1.419(5) 2_566 ?
C8 C11 1.371(5) . ?
C8 C7 1.379(5) . ?
C8 H8 0.9300 . ?
C11 H11 0.9300 . ?
C10 C9 1.368(5) . ?
C10 H10 0.9300 . ?
C9 C7 1.375(5) . ?
C9 H9 0.9300 . ?
C3 C4 1.365(5) . ?
C3 C2 1.412(5) . ?
C3 H3 0.9300 . ?
C2 C2 1.415(7) 2_655 ?
C2 C1 1.413(5) . ?
C1 C5 1.357(5) 2_655 ?
C1 H1 0.9300 . ?
C5 C1 1.357(5) 2_655 ?
C5 C4 1.415(5) . ?
C5 H5 0.9300 . ?
C13 C14 1.366(5) . ?
C13 H13 0.9300 . ?
C14 C16 1.391(5) . ?
C14 H14 0.9300 . ?
C16 C15 1.381(5) . ?
C16 C17 1.496(5) . ?
C15 C12 1.375(5) . ?
C15 H15 0.9300 . ?
C12 H12 0.9300 . ?
C7 C6 1.510(4) . ?
C6 O6 1.261(4) . ?
O6 Sm1 2.439(2) 2_665 ?
O1W H2W 0.8208 . ?
O1W H1W 0.8129 . ?
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 Sm1 O3 C17 -69.8(2) . . . . ?
O5 Sm1 O3 C17 72.5(2) . . . . ?
O7 Sm1 O3 C17 9.0(3) 2_665 . . . ?
O4 Sm1 O3 C17 145.9(2) . . . . ?
O6 Sm1 O3 C17 -152.49(19) 2_665 . . . ?
O1W Sm1 O3 C17 -141.1(2) . . . . ?
O2 Sm1 O3 C17 -3.05(19) . . . . ?
O1 Sm1 O2 C17 112.7(2) . . . . ?
O5 Sm1 O2 C17 -93.2(2) . . . . ?
O7 Sm1 O2 C17 -168.4(2) 2_665 . . . ?
O4 Sm1 O2 C17 -36.3(2) . . . . ?
O3 Sm1 O2 C17 3.07(19) . . . . ?
O6 Sm1 O2 C17 138.9(2) 2_665 . . . ?
O1W Sm1 O2 C17 47.1(2) . . . . ?
O10 S1 O1 Sm1 2.8(7) . . . . ?
O9 S1 O1 Sm1 132.0(6) . . . . ?
C18 S1 O1 Sm1 -113.8(6) . . . . ?
O5 Sm1 O1 S1 18.5(7) . . . . ?
O7 Sm1 O1 S1 -23.7(6) 2_665 . . . ?
O4 Sm1 O1 S1 -163.2(5) . . . . ?
O3 Sm1 O1 S1 111.2(6) . . . . ?
O6 Sm1 O1 S1 -106.1(6) 2_665 . . . ?
O1W Sm1 O1 S1 -178.2(6) . . . . ?
O2 Sm1 O1 S1 62.6(6) . . . . ?
O8 S2 O4 Sm1 -167.2(2) . . . . ?
O7 S2 O4 Sm1 -39.6(3) . . . . ?
C4 S2 O4 Sm1 75.9(3) . . . . ?
O1 Sm1 O4 S2 157.92(19) . . . . ?
O5 Sm1 O4 S2 -23.2(2) . . . . ?
O7 Sm1 O4 S2 30.7(3) 2_665 . . . ?
O3 Sm1 O4 S2 -112.1(2) . . . . ?
O6 Sm1 O4 S2 100.6(2) 2_665 . . . ?
O1W Sm1 O4 S2 173.1(2) . . . . ?
O2 Sm1 O4 S2 -81.6(2) . . . . ?
O1 Sm1 O5 C6 -85(3) . . . . ?
O7 Sm1 O5 C6 -42(3) 2_665 . . . ?
O4 Sm1 O5 C6 96(3) . . . . ?
O3 Sm1 O5 C6 179(100) . . . . ?
O6 Sm1 O5 C6 28(3) 2_665 . . . ?
O1W Sm1 O5 C6 121(3) . . . . ?
O2 Sm1 O5 C6 -129(3) . . . . ?
O8 S2 O7 Sm1 160.0(2) . . . 2_665 ?
O4 S2 O7 Sm1 32.2(3) . . . 2_665 ?
C4 S2 O7 Sm1 -83.9(3) . . . 2_665 ?
N2 Cu1 N1 C13 -117.3(11) 2_656 . . . ?
N2 Cu1 N1 C12 56.9(12) 2_656 . . . ?
C21 C20 C19 C18 1.2(6) . . . . ?
C20 C19 C18 C22 -1.1(6) . . . . ?
C20 C19 C18 S1 176.6(3) . . . . ?
O10 S1 C18 C22 -56.0(3) . . . . ?
O9 S1 C18 C22 -179.1(3) . . . . ?
O1 S1 C18 C22 64.2(3) . . . . ?
O10 S1 C18 C19 126.3(3) . . . . ?
O9 S1 C18 C19 3.2(3) . . . . ?
O1 S1 C18 C19 -113.6(3) . . . . ?
C19 C18 C22 C21 0.3(6) . . . 2_566 ?
S1 C18 C22 C21 -177.4(3) . . . 2_566 ?
C19 C20 C21 C21 -0.6(7) . . . 2_566 ?
C19 C20 C21 C22 179.2(4) . . . 2_566 ?
C10 N2 C11 C8 0.5(7) . . . . ?
Cu1 N2 C11 C8 -175.4(3) 2_656 . . . ?
C7 C8 C11 N2 0.5(7) . . . . ?
C11 N2 C10 C9 -0.5(6) . . . . ?
Cu1 N2 C10 C9 175.3(3) 2_656 . . . ?
N2 C10 C9 C7 -0.4(6) . . . . ?
C4 C3 C2 C2 1.1(6) . . . 2_655 ?
C4 C3 C2 C1 -179.7(3) . . . . ?
C3 C2 C1 C5 -179.4(4) . . . 2_655 ?
C2 C2 C1 C5 -0.2(7) 2_655 . . 2_655 ?
C2 C3 C4 C5 -0.9(5) . . . . ?
C2 C3 C4 S2 -178.8(3) . . . . ?
C1 C5 C4 C3 0.2(5) 2_655 . . . ?
C1 C5 C4 S2 178.2(3) 2_655 . . . ?
O8 S2 C4 C3 95.8(3) . . . . ?
O4 S2 C4 C3 -143.5(3) . . . . ?
O7 S2 C4 C3 -24.2(3) . . . . ?
O8 S2 C4 C5 -82.2(3) . . . . ?
O4 S2 C4 C5 38.5(3) . . . . ?
O7 S2 C4 C5 157.8(3) . . . . ?
C12 N1 C13 C14 -2.2(5) . . . . ?
Cu1 N1 C13 C14 172.2(3) . . . . ?
N1 C13 C14 C16 2.0(6) . . . . ?
C13 C14 C16 C15 -0.5(5) . . . . ?
C13 C14 C16 C17 -178.1(3) . . . . ?
C14 C16 C15 C12 -0.6(5) . . . . ?
C17 C16 C15 C12 177.0(3) . . . . ?
C13 N1 C12 C15 1.0(5) . . . . ?
Cu1 N1 C12 C15 -173.4(3) . . . . ?
C16 C15 C12 N1 0.4(6) . . . . ?
C11 C8 C7 C9 -1.3(6) . . . . ?
C11 C8 C7 C6 176.8(4) . . . . ?
C10 C9 C7 C8 1.3(6) . . . . ?
C10 C9 C7 C6 -176.8(3) . . . . ?
Sm1 O5 C6 O6 -22(3) . . . . ?
Sm1 O5 C6 C7 161(3) . . . . ?
C8 C7 C6 O5 7.6(5) . . . . ?
C9 C7 C6 O5 -174.4(3) . . . . ?
C8 C7 C6 O6 -169.4(3) . . . . ?
C9 C7 C6 O6 8.6(5) . . . . ?
Sm1 O2 C17 O3 -5.5(3) . . . . ?
Sm1 O2 C17 C16 170.3(3) . . . . ?
Sm1 O3 C17 O2 5.9(4) . . . . ?
Sm1 O3 C17 C16 -170.1(2) . . . . ?
C15 C16 C17 O2 -171.8(3) . . . . ?
C14 C16 C17 O2 5.7(5) . . . . ?
C15 C16 C17 O3 4.2(5) . . . . ?
C14 C16 C17 O3 -178.3(3) . . . . ?
O5 C6 O6 Sm1 -4.4(5) . . . 2_665 ?
C7 C6 O6 Sm1 172.4(2) . . . 2_665 ?
