#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:13:36 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180382 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/51/7205124.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_7205124
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 Er N2 O11 S2'
_chemical_formula_sum            'C22 H16 Cu Er N2 O11 S2'
_chemical_formula_weight         779.32
_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                99.109(3)
_cell_angle_beta                 100.275(3)
_cell_angle_gamma                114.053(2)
_cell_formula_units_Z            2
_cell_length_a                   9.528(2)
_cell_length_b                   11.338(3)
_cell_length_c                   12.282(5)
_cell_measurement_reflns_used    8782
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.84
_cell_measurement_theta_min      2.32
_cell_volume                     1152.1(6)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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    0.0344
_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            10838
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    4.792
_exptl_absorpt_correction_T_max  0.384
_exptl_absorpt_correction_T_min  0.329
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS,Bruker(2002)
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.247
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             758
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.795
_refine_diff_density_min         -1.163
_refine_diff_density_rms         0.091
_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     352
_refine_ls_number_reflns         4148
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0217
_refine_ls_R_factor_gt           0.0201
_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)+(0.0151P)²+1.1587P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0479
_refine_ls_wR_factor_ref         0.0487
_reflns_number_gt                3901
_reflns_number_total             4148
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00077A.TXT
_cod_data_source_block           er
_cod_database_code               7205124
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
Er1 Er 0.310490(16) 0.466922(13) 0.096046(11) 0.01720(6) Uani 1 1 d . . .
Cu1 Cu 0.25376(6) -0.02429(5) 0.59636(4) 0.04212(13) Uani 1 1 d . . .
S2 S 0.31030(9) 0.23563(7) -0.14585(6) 0.01923(16) Uani 1 1 d . . .
S1 S 0.21916(10) 0.71232(8) 0.27233(7) 0.02323(17) Uani 1 1 d . . .
O3 O 0.1825(3) 0.2823(2) 0.1673(2) 0.0348(6) Uani 1 1 d . . .
O2 O 0.3760(3) 0.4545(2) 0.2994(2) 0.0305(5) Uani 1 1 d . . .
O1 O 0.2235(3) 0.6035(2) 0.1920(2) 0.0327(6) Uani 1 1 d . . .
O4 O 0.2425(3) 0.2982(2) -0.07127(18) 0.0248(5) Uani 1 1 d . . .
O9 O 0.1294(3) 0.7700(2) 0.2118(2) 0.0310(5) Uani 1 1 d . . .
O10 O 0.3737(3) 0.8082(3) 0.3434(2) 0.0436(7) Uani 1 1 d . . .
O5 O 0.5156(3) 0.4079(2) 0.1120(2) 0.0297(5) Uani 1 1 d . . .
O7 O 0.4565(3) 0.3334(2) -0.16314(19) 0.0243(5) Uani 1 1 d . . .
O8 O 0.1954(3) 0.1506(2) -0.25236(19) 0.0294(5) Uani 1 1 d . . .
N1 N 0.2441(3) 0.0852(3) 0.4983(2) 0.0264(6) Uani 1 1 d . . .
N2 N 0.7244(4) 0.1451(3) 0.3217(2) 0.0308(7) Uani 1 1 d . . .
C20 C -0.1343(4) 0.5595(4) 0.4226(3) 0.0314(8) Uani 1 1 d . . .
H20 H -0.2349 0.5550 0.4181 0.038 Uiso 1 1 calc R . .
C19 C -0.0448(4) 0.6269(4) 0.3570(3) 0.0302(8) Uani 1 1 d . . .
H19 H -0.0834 0.6693 0.3093 0.036 Uiso 1 1 calc R . .
C18 C 0.1062(4) 0.6317(3) 0.3624(3) 0.0240(7) Uani 1 1 d . . .
C22 C 0.1662(4) 0.5721(4) 0.4338(3) 0.0278(7) Uani 1 1 d . . .
H22 H 0.2666 0.5770 0.4365 0.033 Uiso 1 1 calc R . .
C21 C -0.0769(4) 0.4966(3) 0.4969(3) 0.0239(7) Uani 1 1 d . . .
C8 C 0.5645(5) 0.2434(4) 0.2453(3) 0.0358(9) Uani 1 1 d . . .
H8 H 0.4717 0.2538 0.2396 0.043 Uiso 1 1 calc R . .
C11 C 0.5933(5) 0.1643(4) 0.3107(4) 0.0423(10) Uani 1 1 d . . .
H11 H 0.5190 0.1223 0.3490 0.051 Uiso 1 1 calc R . .
C10 C 0.8287(4) 0.2084(4) 0.2668(3) 0.0355(9) Uani 1 1 d . . .
H10 H 0.9210 0.1971 0.2738 0.043 Uiso 1 1 calc R . .
C9 C 0.8071(4) 0.2897(4) 0.2003(3) 0.0312(8) Uani 1 1 d . . .
H9 H 0.8839 0.3324 0.1640 0.037 Uiso 1 1 calc R . .
C3 C 0.5013(4) 0.1204(3) -0.0864(3) 0.0236(7) Uani 1 1 d . . .
H3 H 0.5616 0.1679 -0.1305 0.028 Uiso 1 1 calc R . .
C2 C 0.5487(4) 0.0368(3) -0.0323(3) 0.0226(7) Uani 1 1 d . . .
C1 C 0.6873(4) 0.0229(3) -0.0413(3) 0.0294(8) Uani 1 1 d . . .
H1 H 0.7507 0.0707 -0.0838 0.035 Uiso 1 1 calc R . .
C5 C 0.2705(4) 0.0593(3) -0.0111(3) 0.0275(7) Uani 1 1 d . . .
H5 H 0.1786 0.0673 -0.0051 0.033 Uiso 1 1 calc R . .
C4 C 0.3669(4) 0.1321(3) -0.0745(3) 0.0212(7) Uani 1 1 d . . .
C13 C 0.3390(4) 0.2175(3) 0.5337(3) 0.0289(8) Uani 1 1 d . . .
H13 H 0.3992 0.2543 0.6097 0.035 Uiso 1 1 calc R . .
C14 C 0.3504(4) 0.3001(3) 0.4624(3) 0.0256(7) Uani 1 1 d . . .
H14 H 0.4196 0.3909 0.4894 0.031 Uiso 1 1 calc R . .
C16 C 0.2588(4) 0.2482(3) 0.3499(3) 0.0213(7) Uani 1 1 d . . .
C15 C 0.1586(4) 0.1121(3) 0.3131(3) 0.0279(7) Uani 1 1 d . . .
H15 H 0.0947 0.0738 0.2381 0.033 Uiso 1 1 calc R . .
C12 C 0.1550(4) 0.0346(3) 0.3888(3) 0.0281(7) Uani 1 1 d . . .
H12 H 0.0881 -0.0568 0.3633 0.034 Uiso 1 1 calc R . .
C7 C 0.6718(4) 0.3073(3) 0.1881(3) 0.0216(7) Uani 1 1 d . . .
C6 C 0.6357(4) 0.3884(3) 0.1111(3) 0.0221(7) Uani 1 1 d . . .
C17 C 0.2731(4) 0.3352(3) 0.2683(3) 0.0253(7) Uani 1 1 d . . .
O6 O 0.7257(3) 0.4280(2) 0.04781(19) 0.0281(5) Uani 1 1 d . . .
O1W O 0.0303(3) 0.3772(2) 0.0093(2) 0.0314(6) Uani 1 1 d D . .
H2W H -0.0131 0.3294 -0.0558 0.047 Uiso 1 1 d RD . .
H1W H -0.0340 0.4019 0.0258 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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 '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
O5 Er1 O1 142.45(9) . . ?
O5 Er1 O7 74.36(8) . 2_665 ?
O1 Er1 O7 78.86(9) . 2_665 ?
O5 Er1 O6 117.29(9) . 2_665 ?
O1 Er1 O6 82.61(9) . 2_665 ?
O7 Er1 O6 79.95(8) 2_665 2_665 ?
O5 Er1 O3 85.53(9) . . ?
O1 Er1 O3 96.10(9) . . ?
O7 Er1 O3 135.85(8) 2_665 . ?
O6 Er1 O3 143.49(8) 2_665 . ?
O5 Er1 O4 73.50(8) . . ?
O1 Er1 O4 144.00(8) . . ?
O7 Er1 O4 126.22(8) 2_665 . ?
O6 Er1 O4 78.05(8) 2_665 . ?
O3 Er1 O4 82.43(9) . . ?
O5 Er1 O1W 141.14(8) . . ?
O1 Er1 O1W 73.34(9) . . ?
O7 Er1 O1W 142.27(8) 2_665 . ?
O6 Er1 O1W 71.69(8) 2_665 . ?
O3 Er1 O1W 73.02(8) . . ?
O4 Er1 O1W 71.86(8) . . ?
O5 Er1 O2 75.28(8) . . ?
O1 Er1 O2 75.72(8) . . ?
O7 Er1 O2 82.90(8) 2_665 . ?
O6 Er1 O2 154.56(8) 2_665 . ?
O3 Er1 O2 53.78(8) . . ?
O4 Er1 O2 127.38(8) . . ?
O1W Er1 O2 113.52(8) . . ?
N2 Cu1 N1 171.28(13) 2_656 . ?
O8 S2 O7 112.17(14) . . ?
O8 S2 O4 112.29(14) . . ?
O7 S2 O4 112.23(13) . . ?
O8 S2 C4 106.72(14) . . ?
O7 S2 C4 105.84(14) . . ?
O4 S2 C4 107.07(14) . . ?
O10 S1 O9 114.06(16) . . ?
O10 S1 O1 113.09(16) . . ?
O9 S1 O1 110.29(15) . . ?
O10 S1 C18 107.70(16) . . ?
O9 S1 C18 106.44(15) . . ?
O1 S1 C18 104.54(15) . . ?
C17 O3 Er1 95.3(2) . . ?
C17 O2 Er1 88.48(19) . . ?
S1 O1 Er1 162.68(17) . . ?
S2 O4 Er1 143.09(14) . . ?
C6 O5 Er1 170.8(2) . . ?
S2 O7 Er1 150.36(14) . 2_665 ?
C13 N1 C12 117.8(3) . . ?
C13 N1 Cu1 119.8(2) . . ?
C12 N1 Cu1 122.1(2) . . ?
C10 N2 C11 116.8(3) . . ?
C10 N2 Cu1 123.4(2) . 2_656 ?
C11 N2 Cu1 119.7(3) . 2_656 ?
C19 C20 C21 121.2(3) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C20 C19 C18 119.3(3) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C22 C18 C19 121.1(3) . . ?
C22 C18 S1 119.3(3) . . ?
C19 C18 S1 119.6(3) . . ?
C18 C22 C21 120.5(3) . 2_566 ?
C18 C22 H22 119.7 . . ?
C21 C22 H22 119.7 2_566 . ?
C20 C21 C22 122.2(3) . 2_566 ?
C20 C21 C21 119.1(4) . 2_566 ?
C22 C21 C21 118.7(4) 2_566 2_566 ?
C11 C8 C7 120.2(3) . . ?
C11 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
N2 C11 C8 122.6(3) . . ?
N2 C11 H11 118.7 . . ?
C8 C11 H11 118.7 . . ?
N2 C10 C9 123.3(3) . . ?
N2 C10 H10 118.3 . . ?
C9 C10 H10 118.3 . . ?
C7 C9 C10 119.5(3) . . ?
C7 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C4 C3 C2 120.4(3) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C2 C1 122.3(3) . . ?
C3 C2 C2 118.1(4) . 2_655 ?
C1 C2 C2 119.6(4) . 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 119.4(3) 2_655 . ?
C1 C5 H5 120.3 2_655 . ?
C4 C5 H5 120.3 . . ?
C3 C4 C5 121.4(3) . . ?
C3 C4 S2 118.8(3) . . ?
C5 C4 S2 119.7(2) . . ?
N1 C13 C14 122.5(3) . . ?
N1 C13 H13 118.8 . . ?
C14 C13 H13 118.8 . . ?
C13 C14 C16 119.7(3) . . ?
C13 C14 H14 120.1 . . ?
C16 C14 H14 120.1 . . ?
C14 C16 C15 118.1(3) . . ?
C14 C16 C17 121.0(3) . . ?
C15 C16 C17 120.8(3) . . ?
C12 C15 C16 119.1(3) . . ?
C12 C15 H15 120.5 . . ?
C16 C15 H15 120.5 . . ?
N1 C12 C15 122.7(3) . . ?
N1 C12 H12 118.6 . . ?
C15 C12 H12 118.6 . . ?
C9 C7 C8 117.5(3) . . ?
C9 C7 C6 122.4(3) . . ?
C8 C7 C6 120.1(3) . . ?
O5 C6 O6 124.6(3) . . ?
O5 C6 C7 118.0(3) . . ?
O6 C6 C7 117.4(3) . . ?
O2 C17 O3 122.0(3) . . ?
O2 C17 C16 120.0(3) . . ?
O3 C17 C16 117.9(3) . . ?
C6 O6 Er1 126.8(2) . 2_665 ?
Er1 O1W H2W 123.1 . . ?
Er1 O1W H1W 129.8 . . ?
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
Er1 O5 2.297(2) . ?
Er1 O1 2.299(2) . ?
Er1 O7 2.322(2) 2_665 ?
Er1 O6 2.334(2) 2_665 ?
Er1 O3 2.348(2) . ?
Er1 O4 2.361(2) . ?
Er1 O1W 2.393(2) . ?
Er1 O2 2.505(3) . ?
Cu1 N2 1.878(3) 2_656 ?
Cu1 N1 1.878(3) . ?
S2 O8 1.438(2) . ?
S2 O7 1.461(2) . ?
S2 O4 1.462(2) . ?
S2 C4 1.763(3) . ?
S1 O10 1.431(3) . ?
S1 O9 1.448(2) . ?
S1 O1 1.473(2) . ?
S1 C18 1.778(3) . ?
O3 C17 1.266(4) . ?
O2 C17 1.249(4) . ?
O5 C6 1.252(4) . ?
O7 Er1 2.322(2) 2_665 ?
N1 C13 1.343(4) . ?
N1 C12 1.346(4) . ?
N2 C10 1.329(5) . ?
N2 C11 1.341(5) . ?
N2 Cu1 1.878(3) 2_656 ?
C20 C19 1.367(5) . ?
C20 C21 1.409(5) . ?
C20 H20 0.9300 . ?
C19 C18 1.407(5) . ?
C19 H19 0.9300 . ?
C18 C22 1.369(5) . ?
C22 C21 1.409(5) 2_566 ?
C22 H22 0.9300 . ?
C21 C22 1.409(5) 2_566 ?
C21 C21 1.422(6) 2_566 ?
C8 C11 1.369(5) . ?
C8 C7 1.370(5) . ?
C8 H8 0.9300 . ?
C11 H11 0.9300 . ?
C10 C9 1.376(5) . ?
C10 H10 0.9300 . ?
C9 C7 1.369(5) . ?
C9 H9 0.9300 . ?
C3 C4 1.371(5) . ?
C3 C2 1.409(5) . ?
C3 H3 0.9300 . ?
C2 C1 1.413(5) . ?
C2 C2 1.424(6) 2_655 ?
C1 C5 1.360(5) 2_655 ?
C1 H1 0.9300 . ?
C5 C1 1.360(5) 2_655 ?
C5 C4 1.404(5) . ?
C5 H5 0.9300 . ?
C13 C14 1.367(5) . ?
C13 H13 0.9300 . ?
C14 C16 1.382(5) . ?
C14 H14 0.9300 . ?
C16 C15 1.386(5) . ?
C16 C17 1.500(4) . ?
C15 C12 1.372(5) . ?
C15 H15 0.9300 . ?
C12 H12 0.9300 . ?
C7 C6 1.508(4) . ?
C6 O6 1.256(4) . ?
O6 Er1 2.334(2) 2_665 ?
O1W H2W 0.8167 . ?
O1W H1W 0.8127 . ?
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
O5 Er1 O3 C17 71.5(2) . . . . ?
O1 Er1 O3 C17 -70.8(2) . . . . ?
O7 Er1 O3 C17 9.5(3) 2_665 . . . ?
O6 Er1 O3 C17 -156.62(18) 2_665 . . . ?
O4 Er1 O3 C17 145.4(2) . . . . ?
O1W Er1 O3 C17 -141.3(2) . . . . ?
O2 Er1 O3 C17 -3.50(18) . . . . ?
O5 Er1 O2 C17 -91.8(2) . . . . ?
O1 Er1 O2 C17 112.3(2) . . . . ?
O7 Er1 O2 C17 -167.4(2) 2_665 . . . ?
O6 Er1 O2 C17 144.8(2) 2_665 . . . ?
O3 Er1 O2 C17 3.53(19) . . . . ?
O4 Er1 O2 C17 -36.6(2) . . . . ?
O1W Er1 O2 C17 48.0(2) . . . . ?
O10 S1 O1 Er1 3.9(6) . . . . ?
O9 S1 O1 Er1 133.0(5) . . . . ?
C18 S1 O1 Er1 -112.9(5) . . . . ?
O5 Er1 O1 S1 20.2(6) . . . . ?
O7 Er1 O1 S1 -24.8(5) 2_665 . . . ?
O6 Er1 O1 S1 -106.0(5) 2_665 . . . ?
O3 Er1 O1 S1 110.8(5) . . . . ?
O4 Er1 O1 S1 -163.7(5) . . . . ?
O1W Er1 O1 S1 -179.0(5) . . . . ?
O2 Er1 O1 S1 60.6(5) . . . . ?
O8 S2 O4 Er1 -167.5(2) . . . . ?
O7 S2 O4 Er1 -40.0(3) . . . . ?
C4 S2 O4 Er1 75.7(2) . . . . ?
O5 Er1 O4 S2 -24.7(2) . . . . ?
O1 Er1 O4 S2 157.77(19) . . . . ?
O7 Er1 O4 S2 30.9(3) 2_665 . . . ?
O6 Er1 O4 S2 98.8(2) 2_665 . . . ?
O3 Er1 O4 S2 -112.3(2) . . . . ?
O1W Er1 O4 S2 173.2(2) . . . . ?
O2 Er1 O4 S2 -80.7(2) . . . . ?
O1 Er1 O5 C6 -99.0(13) . . . . ?
O7 Er1 O5 C6 -52.9(13) 2_665 . . . ?
O6 Er1 O5 C6 16.7(14) 2_665 . . . ?
O3 Er1 O5 C6 166.8(14) . . . . ?
O4 Er1 O5 C6 83.4(13) . . . . ?
O1W Er1 O5 C6 111.1(13) . . . . ?
O2 Er1 O5 C6 -139.5(14) . . . . ?
O8 S2 O7 Er1 160.2(2) . . . 2_665 ?
O4 S2 O7 Er1 32.7(3) . . . 2_665 ?
C4 S2 O7 Er1 -83.8(3) . . . 2_665 ?
N2 Cu1 N1 C13 -113.7(8) 2_656 . . . ?
N2 Cu1 N1 C12 60.2(10) 2_656 . . . ?
C21 C20 C19 C18 1.1(5) . . . . ?
C20 C19 C18 C22 -1.3(5) . . . . ?
C20 C19 C18 S1 177.0(3) . . . . ?
O10 S1 C18 C22 -54.8(3) . . . . ?
O9 S1 C18 C22 -177.5(3) . . . . ?
O1 S1 C18 C22 65.8(3) . . . . ?
O10 S1 C18 C19 126.9(3) . . . . ?
O9 S1 C18 C19 4.2(3) . . . . ?
O1 S1 C18 C19 -112.5(3) . . . . ?
C19 C18 C22 C21 0.5(5) . . . 2_566 ?
S1 C18 C22 C21 -177.8(3) . . . 2_566 ?
C19 C20 C21 C22 179.2(3) . . . 2_566 ?
C19 C20 C21 C21 -0.2(6) . . . 2_566 ?
C10 N2 C11 C8 0.9(6) . . . . ?
Cu1 N2 C11 C8 -175.1(3) 2_656 . . . ?
C7 C8 C11 N2 -0.3(6) . . . . ?
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 C1 -179.3(3) . . . . ?
C4 C3 C2 C2 1.5(5) . . . 2_655 ?
C3 C2 C1 C5 -179.5(3) . . . 2_655 ?
C2 C2 C1 C5 -0.3(6) 2_655 . . 2_655 ?
C2 C3 C4 C5 -1.7(5) . . . . ?
C2 C3 C4 S2 -178.9(2) . . . . ?
C1 C5 C4 C3 1.2(5) 2_655 . . . ?
C1 C5 C4 S2 178.3(3) 2_655 . . . ?
O8 S2 C4 C3 95.0(3) . . . . ?
O7 S2 C4 C3 -24.7(3) . . . . ?
O4 S2 C4 C3 -144.6(2) . . . . ?
O8 S2 C4 C5 -82.2(3) . . . . ?
O7 S2 C4 C5 158.1(3) . . . . ?
O4 S2 C4 C5 38.2(3) . . . . ?
C12 N1 C13 C14 -1.6(5) . . . . ?
Cu1 N1 C13 C14 172.5(3) . . . . ?
N1 C13 C14 C16 1.7(5) . . . . ?
C13 C14 C16 C15 -0.6(5) . . . . ?
C13 C14 C16 C17 -177.7(3) . . . . ?
C14 C16 C15 C12 -0.5(5) . . . . ?
C17 C16 C15 C12 176.6(3) . . . . ?
C13 N1 C12 C15 0.5(5) . . . . ?
Cu1 N1 C12 C15 -173.5(3) . . . . ?
C16 C15 C12 N1 0.5(5) . . . . ?
C10 C9 C7 C8 1.0(5) . . . . ?
C10 C9 C7 C6 -176.4(3) . . . . ?
C11 C8 C7 C9 -0.7(6) . . . . ?
C11 C8 C7 C6 176.8(3) . . . . ?
Er1 O5 C6 O6 -11.2(16) . . . . ?
Er1 O5 C6 C7 171.2(12) . . . . ?
C9 C7 C6 O5 -174.5(3) . . . . ?
C8 C7 C6 O5 8.2(5) . . . . ?
C9 C7 C6 O6 7.8(5) . . . . ?
C8 C7 C6 O6 -169.6(3) . . . . ?
Er1 O2 C17 O3 -6.2(3) . . . . ?
Er1 O2 C17 C16 171.0(3) . . . . ?
Er1 O3 C17 O2 6.7(3) . . . . ?
Er1 O3 C17 C16 -170.6(2) . . . . ?
C14 C16 C17 O2 4.6(5) . . . . ?
C15 C16 C17 O2 -172.4(3) . . . . ?
C14 C16 C17 O3 -178.0(3) . . . . ?
C15 C16 C17 O3 5.0(5) . . . . ?
O5 C6 O6 Er1 -5.2(4) . . . 2_665 ?
C7 C6 O6 Er1 172.36(19) . . . 2_665 ?
