#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:17:49 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180472 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/41/7214190.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_7214190
loop_
_publ_author_name
'Zheng, Sheng-Run'
'Chen, Rui-Ling'
'Liu, Zi-Meng'
'Wen, Xi-Ling'
'Xie, Tao'
'Fan, Jun'
'Zhang, Wei-Guang'
_publ_section_title
;
 Construction of terpyridine--Ln(iii) coordination polymers: structural
 diversity, visible and NIR luminescence properties and response to
 nerve-agent mimics
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              2898
_journal_paper_doi               10.1039/c3ce42091d
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C25 H19 Er N3 O10 S2'
_chemical_formula_weight         752.81
_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                109.7400(10)
_cell_angle_beta                 103.1380(10)
_cell_angle_gamma                109.2170(10)
_cell_formula_units_Z            2
_cell_length_a                   10.7213(10)
_cell_length_b                   11.9418(11)
_cell_length_c                   11.9667(11)
_cell_measurement_reflns_used    2933
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.11
_cell_measurement_theta_min      2.22
_cell_volume                     1259.1(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0220
_diffrn_reflns_av_sigmaI/netI    0.0510
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7533
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    3.566
_exptl_absorpt_correction_T_max  0.6168
_exptl_absorpt_correction_T_min  0.5076
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.986
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.844
_refine_diff_density_min         -0.921
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5315
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0346
_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)+(0.0390P)²+0.7375P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0786
_refine_ls_wR_factor_ref         0.0824
_reflns_number_gt                4710
_reflns_number_total             5315
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce42091d.txt
_cod_data_source_block           20
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7214190
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
Er1 Er 0.03341(2) 0.46517(2) 0.18176(2) 0.01765(8) Uani 1 1 d .
S1 S 0.19412(15) 0.26720(13) 0.25078(14) 0.0297(3) Uani 1 1 d .
S2 S 0.15800(13) -0.21879(12) 0.14271(12) 0.0225(3) Uani 1 1 d .
O1 O 0.2097(5) 0.2216(4) 0.1295(4) 0.0499(12) Uani 1 1 d .
O2 O 0.0917(4) 0.3238(4) 0.2504(3) 0.0288(8) Uani 1 1 d .
O3 O 0.3265(4) 0.3526(4) 0.3612(5) 0.0495(12) Uani 1 1 d .
O4 O 0.3113(4) -0.1485(4) 0.1958(4) 0.0436(11) Uani 1 1 d .
O5 O 0.1016(4) -0.3236(4) 0.1794(4) 0.0304(8) Uani 1 1 d .
O6 O 0.0963(4) -0.2636(4) 0.0045(3) 0.0303(8) Uani 1 1 d .
O7 O -0.1829(4) 0.5361(4) -0.0778(3) 0.0284(8) Uani 1 1 d .
O8 O -0.1636(4) 0.4790(4) 0.0815(4) 0.0340(9) Uani 1 1 d .
N1 N 0.1729(4) 0.6471(4) 0.7623(4) 0.0239(9) Uani 1 1 d .
N2 N -0.0290(4) 0.4002(4) 0.6130(4) 0.0228(9) Uani 1 1 d .
N3 N -0.2745(4) 0.3674(4) 0.6385(4) 0.0258(9) Uani 1 1 d .
C1 C 0.2662(6) 0.7734(6) 0.8316(6) 0.0349(13) Uani 1 1 d .
H1A H 0.2412 0.8292 0.8878 0.042 Uiso 1 1 calc R
C2 C 0.3980(6) 0.8275(6) 0.8257(6) 0.0397(14) Uani 1 1 d .
H2A H 0.4594 0.9173 0.8759 0.048 Uiso 1 1 calc R
C3 C 0.4366(6) 0.7459(6) 0.7440(6) 0.0375(14) Uani 1 1 d .
H3A H 0.5264 0.7790 0.7404 0.045 Uiso 1 1 calc R
C4 C 0.3410(6) 0.6142(6) 0.6673(5) 0.0305(12) Uani 1 1 d .
H4A H 0.3645 0.5582 0.6097 0.037 Uiso 1 1 calc R
C5 C 0.2076(5) 0.5657(5) 0.6774(5) 0.0236(11) Uani 1 1 d .
C6 C 0.0969(5) 0.4280(5) 0.5976(5) 0.0249(11) Uani 1 1 d .
C7 C 0.1191(6) 0.3328(5) 0.5095(5) 0.0283(11) Uani 1 1 d .
H7A H 0.2082 0.3531 0.5038 0.034 Uiso 1 1 calc R
C8 C 0.0080(6) 0.2089(5) 0.4313(5) 0.0273(11) Uani 1 1 d .
C9 C -0.1253(6) 0.1814(5) 0.4394(5) 0.0282(11) Uani 1 1 d .
H9A H -0.2030 0.0993 0.3846 0.034 Uiso 1 1 calc R
C10 C -0.1397(5) 0.2797(5) 0.5313(5) 0.0236(10) Uani 1 1 d .
C11 C -0.2781(5) 0.2612(5) 0.5475(5) 0.0232(10) Uani 1 1 d .
C12 C -0.4028(6) 0.1450(6) 0.4692(5) 0.0352(13) Uani 1 1 d .
H12A H -0.4016 0.0728 0.4080 0.042 Uiso 1 1 calc R
C13 C -0.5286(6) 0.1383(6) 0.4838(6) 0.0440(15) Uani 1 1 d .
H13A H -0.6132 0.0606 0.4343 0.053 Uiso 1 1 calc R
C14 C -0.5270(6) 0.2489(6) 0.5734(6) 0.0402(15) Uani 1 1 d .
H14A H -0.6110 0.2488 0.5823 0.048 Uiso 1 1 calc R
C15 C -0.3976(6) 0.3594(6) 0.6493(6) 0.0351(13) Uani 1 1 d .
H15A H -0.3963 0.4325 0.7115 0.042 Uiso 1 1 calc R
C16 C 0.0324(6) 0.1026(5) 0.3427(5) 0.0274(11) Uani 1 1 d .
C17 C 0.1152(5) 0.1188(5) 0.2690(5) 0.0220(10) Uani 1 1 d .
C18 C 0.1461(5) 0.0177(5) 0.2040(5) 0.0234(10) Uani 1 1 d .
H18A H 0.2008 0.0298 0.1551 0.028 Uiso 1 1 calc R
C19 C 0.0960(5) -0.1019(5) 0.2113(5) 0.0220(10) Uani 1 1 d .
C20 C 0.0065(6) -0.1242(5) 0.2758(5) 0.0318(12) Uani 1 1 d .
H20A H -0.0324 -0.2059 0.2766 0.038 Uiso 1 1 calc R
C21 C -0.0249(6) -0.0224(6) 0.3398(5) 0.0358(13) Uani 1 1 d .
H21A H -0.0865 -0.0381 0.3823 0.043 Uiso 1 1 calc R
C22 C -0.2280(5) 0.5065(5) 0.0024(5) 0.0231(10) Uani 1 1 d .
C23 C -0.3692(5) 0.5041(5) 0.0003(5) 0.0220(10) Uani 1 1 d .
C24 C -0.4230(5) 0.5745(6) -0.0501(5) 0.0294(12) Uani 1 1 d .
H24A H -0.3715 0.6249 -0.0831 0.035 Uiso 1 1 calc R
O1W O 0.4010(6) 0.1184(6) 0.7780(6) 0.098(2) Uani 1 1 d .
H1WA H 0.4128 0.1979 0.8162 0.147 Uiso 1 1 d R
H1WB H 0.4845 0.1226 0.7902 0.147 Uiso 1 1 d R
O2W O 0.2671(10) 0.0629(9) 0.9424(8) 0.157(4) Uani 1 1 d .
H2WA H 0.1857 0.0107 0.8856 0.235 Uiso 1 1 d R
H2WB H 0.2623 0.1265 0.9973 0.235 Uiso 1 1 d R
C25 C -0.4460(6) 0.4305(6) 0.0510(6) 0.0319(13) Uani 1 1 d .
H25A H -0.4090 0.3842 0.0860 0.038 Uiso 1 1 calc R
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'
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'
H H 0.0000 0.0000 '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
O7 Er1 O8 114.28(13) 2_565 .
O7 Er1 O2 89.21(13) 2_565 .
O8 Er1 O2 139.22(13) . .
O7 Er1 O6 76.33(13) 2_565 2
O8 Er1 O6 75.60(14) . 2
O2 Er1 O6 78.68(13) . 2
O7 Er1 O5 77.96(13) 2_565 1_565
O8 Er1 O5 70.33(13) . 1_565
O2 Er1 O5 150.04(13) . 1_565
O6 Er1 O5 123.04(12) 2 1_565
O7 Er1 N2 139.97(14) 2_565 2_566
O8 Er1 N2 87.73(14) . 2_566
O2 Er1 N2 94.74(13) . 2_566
O6 Er1 N2 143.47(13) 2 2_566
O5 Er1 N2 79.09(13) 1_565 2_566
O7 Er1 N1 153.26(14) 2_565 2_566
O8 Er1 N1 69.99(13) . 2_566
O2 Er1 N1 74.67(13) . 2_566
O6 Er1 N1 79.62(13) 2 2_566
O5 Er1 N1 125.86(13) 1_565 2_566
N2 Er1 N1 64.08(13) 2_566 2_566
O7 Er1 N3 77.91(13) 2_565 2_566
O8 Er1 N3 134.36(14) . 2_566
O2 Er1 N3 81.02(13) . 2_566
O6 Er1 N3 147.20(14) 2 2_566
O5 Er1 N3 69.92(13) 1_565 2_566
N2 Er1 N3 63.53(14) 2_566 2_566
N1 Er1 N3 119.17(13) 2_566 2_566
O1 S1 O3 115.0(3) . .
O1 S1 O2 112.6(2) . .
O3 S1 O2 111.9(3) . .
O1 S1 C17 104.8(2) . .
O3 S1 C17 105.8(2) . .
O2 S1 C17 105.8(2) . .
O4 S2 O5 114.1(2) . .
O4 S2 O6 112.9(2) . .
O5 S2 O6 112.6(2) . .
O4 S2 C19 106.3(2) . .
O5 S2 C19 104.9(2) . .
O6 S2 C19 105.2(2) . .
S1 O2 Er1 139.3(2) . .
S2 O5 Er1 159.8(2) . 1_545
S2 O6 Er1 137.7(2) . 2
C22 O7 Er1 148.0(3) . 2_565
C22 O8 Er1 150.8(3) . .
C1 N1 C5 118.2(4) . .
C1 N1 Er1 123.2(4) . 2_566
C5 N1 Er1 116.6(3) . 2_566
C10 N2 C6 118.1(4) . .
C10 N2 Er1 120.2(3) . 2_566
C6 N2 Er1 119.2(3) . 2_566
C15 N3 C11 117.5(5) . .
C15 N3 Er1 122.6(4) . 2_566
C11 N3 Er1 117.1(3) . 2_566
N1 C1 C2 124.0(6) . .
N1 C1 H1A 118.0 . .
C2 C1 H1A 118.0 . .
C3 C2 C1 118.5(6) . .
C3 C2 H2A 120.7 . .
C1 C2 H2A 120.7 . .
C2 C3 C4 119.3(5) . .
C2 C3 H3A 120.3 . .
C4 C3 H3A 120.3 . .
C3 C4 C5 119.2(5) . .
C3 C4 H4A 120.4 . .
C5 C4 H4A 120.4 . .
N1 C5 C4 120.7(5) . .
N1 C5 C6 116.0(4) . .
C4 C5 C6 123.3(5) . .
N2 C6 C7 122.0(5) . .
N2 C6 C5 115.7(4) . .
C7 C6 C5 122.2(5) . .
C8 C7 C6 119.3(5) . .
C8 C7 H7A 120.4 . .
C6 C7 H7A 120.4 . .
C7 C8 C9 119.5(5) . .
C7 C8 C16 120.0(5) . .
C9 C8 C16 120.4(5) . .
C10 C9 C8 118.4(5) . .
C10 C9 H9A 120.8 . .
C8 C9 H9A 120.8 . .
N2 C10 C9 122.5(5) . .
N2 C10 C11 114.7(4) . .
C9 C10 C11 122.8(5) . .
N3 C11 C12 122.6(5) . .
N3 C11 C10 115.3(4) . .
C12 C11 C10 122.0(5) . .
C13 C12 C11 118.8(6) . .
C13 C12 H12A 120.6 . .
C11 C12 H12A 120.6 . .
C12 C13 C14 119.0(6) . .
C12 C13 H13A 120.5 . .
C14 C13 H13A 120.5 . .
C13 C14 C15 118.3(5) . .
C13 C14 H14A 120.8 . .
C15 C14 H14A 120.8 . .
N3 C15 C14 123.7(6) . .
N3 C15 H15A 118.1 . .
C14 C15 H15A 118.1 . .
C17 C16 C21 116.9(5) . .
C17 C16 C8 126.0(5) . .
C21 C16 C8 116.9(5) . .
C18 C17 C16 120.8(4) . .
C18 C17 S1 113.7(4) . .
C16 C17 S1 125.6(4) . .
C17 C18 C19 120.5(4) . .
C17 C18 H18A 119.7 . .
C19 C18 H18A 119.7 . .
C20 C19 C18 120.0(5) . .
C20 C19 S2 121.9(4) . .
C18 C19 S2 118.0(4) . .
C19 C20 C21 118.8(5) . .
C19 C20 H20A 120.6 . .
C21 C20 H20A 120.6 . .
C20 C21 C16 122.6(5) . .
C20 C21 H21A 118.7 . .
C16 C21 H21A 118.7 . .
O8 C22 O7 124.5(4) . .
O8 C22 C23 118.2(4) . .
O7 C22 C23 117.3(4) . .
C24 C23 C25 119.8(4) . .
C24 C23 C22 121.0(4) . .
C25 C23 C22 119.2(4) . .
C23 C24 C25 119.5(5) . 2_465
C23 C24 H24A 120.2 . .
C25 C24 H24A 120.2 2_465 .
H1WA O1W H1WB 106.4 . .
H2WA O2W H2WB 109.1 . .
C24 C25 C23 120.7(4) 2_465 .
C24 C25 H25A 119.6 2_465 .
C23 C25 H25A 119.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Er1 O7 2.242(3) 2_565
Er1 O8 2.267(3) .
Er1 O2 2.306(3) .
Er1 O6 2.336(4) 2
Er1 O5 2.396(3) 1_565
Er1 N2 2.461(4) 2_566
Er1 N1 2.543(4) 2_566
Er1 N3 2.544(4) 2_566
S1 O1 1.437(4) .
S1 O3 1.444(4) .
S1 O2 1.466(4) .
S1 C17 1.806(5) .
S2 O4 1.437(4) .
S2 O5 1.455(4) .
S2 O6 1.460(4) .
S2 C19 1.774(5) .
O5 Er1 2.396(3) 1_545
O6 Er1 2.336(4) 2
O7 C22 1.268(6) .
O7 Er1 2.242(3) 2_565
O8 C22 1.243(6) .
N1 C1 1.322(7) .
N1 C5 1.363(6) .
N1 Er1 2.543(4) 2_566
N2 C10 1.354(6) .
N2 C6 1.351(6) .
N2 Er1 2.461(4) 2_566
N3 C15 1.330(7) .
N3 C11 1.346(6) .
N3 Er1 2.544(4) 2_566
C1 C2 1.376(8) .
C1 H1A 0.9300 .
C2 C3 1.372(9) .
C2 H2A 0.9300 .
C3 C4 1.379(8) .
C3 H3A 0.9300 .
C4 C5 1.405(7) .
C4 H4A 0.9300 .
C5 C6 1.472(7) .
C6 C7 1.393(7) .
C7 C8 1.371(8) .
C7 H7A 0.9300 .
C8 C9 1.391(7) .
C8 C16 1.497(7) .
C9 C10 1.391(7) .
C9 H9A 0.9300 .
C10 C11 1.495(7) .
C11 C12 1.386(7) .
C12 C13 1.380(8) .
C12 H12A 0.9300 .
C13 C14 1.384(9) .
C13 H13A 0.9300 .
C14 C15 1.380(8) .
C14 H14A 0.9300 .
C15 H15A 0.9300 .
C16 C17 1.401(7) .
C16 C21 1.399(7) .
C17 C18 1.386(7) .
C18 C19 1.392(6) .
C18 H18A 0.9300 .
C19 C20 1.377(7) .
C20 C21 1.391(7) .
C20 H20A 0.9300 .
C21 H21A 0.9300 .
C22 C23 1.499(6) .
C23 C24 1.381(7) .
C23 C25 1.389(7) .
C24 C25 1.383(7) 2_465
C24 H24A 0.9300 .
O1W H1WA 0.8535 .
O1W H1WB 0.8549 .
O2W H2WA 0.8355 .
O2W H2WB 0.8463 .
C25 C24 1.383(7) 2_465
C25 H25A 0.9300 .
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_4
O1 S1 O2 Er1 -44.1(4) . .
O3 S1 O2 Er1 87.3(4) . .
C17 S1 O2 Er1 -158.0(3) . .
O7 Er1 O2 S1 8.7(4) 2_565 .
O8 Er1 O2 S1 136.6(3) . .
O6 Er1 O2 S1 85.0(4) 2 .
O5 Er1 O2 S1 -55.1(5) 1_565 .
N2 Er1 O2 S1 -131.4(4) 2_566 .
N1 Er1 O2 S1 167.2(4) 2_566 .
N3 Er1 O2 S1 -69.1(4) 2_566 .
O4 S2 O5 Er1 -78.8(7) . 1_545
O6 S2 O5 Er1 51.6(7) . 1_545
C19 S2 O5 Er1 165.4(6) . 1_545
O4 S2 O6 Er1 115.2(3) . 2
O5 S2 O6 Er1 -15.7(4) . 2
C19 S2 O6 Er1 -129.3(3) . 2
O7 Er1 O8 C22 -19.2(8) 2_565 .
O2 Er1 O8 C22 -139.2(7) . .
O6 Er1 O8 C22 -86.6(8) 2 .
O5 Er1 O8 C22 47.0(8) 1_565 .
N2 Er1 O8 C22 126.2(8) 2_566 .
N1 Er1 O8 C22 -170.6(8) 2_566 .
N3 Er1 O8 C22 77.7(8) 2_566 .
C5 N1 C1 C2 -1.6(8) . .
Er1 N1 C1 C2 161.5(5) 2_566 .
N1 C1 C2 C3 -0.6(9) . .
C1 C2 C3 C4 2.4(9) . .
C2 C3 C4 C5 -1.8(8) . .
C1 N1 C5 C4 2.2(7) . .
Er1 N1 C5 C4 -162.0(4) 2_566 .
C1 N1 C5 C6 -176.7(5) . .
Er1 N1 C5 C6 19.1(5) 2_566 .
C3 C4 C5 N1 -0.5(8) . .
C3 C4 C5 C6 178.3(5) . .
C10 N2 C6 C7 -6.4(7) . .
Er1 N2 C6 C7 155.7(4) 2_566 .
C10 N2 C6 C5 172.2(4) . .
Er1 N2 C6 C5 -25.7(5) 2_566 .
N1 C5 C6 N2 3.4(6) . .
C4 C5 C6 N2 -175.4(5) . .
N1 C5 C6 C7 -178.0(4) . .
C4 C5 C6 C7 3.2(8) . .
N2 C6 C7 C8 3.4(8) . .
C5 C6 C7 C8 -175.1(5) . .
C6 C7 C8 C9 1.3(7) . .
C6 C7 C8 C16 -175.7(4) . .
C7 C8 C9 C10 -2.8(7) . .
C16 C8 C9 C10 174.2(4) . .
C6 N2 C10 C9 4.8(7) . .
Er1 N2 C10 C9 -157.1(4) 2_566 .
C6 N2 C10 C11 -175.0(4) . .
Er1 N2 C10 C11 23.2(5) 2_566 .
C8 C9 C10 N2 -0.3(7) . .
C8 C9 C10 C11 179.4(4) . .
C15 N3 C11 C12 -2.0(7) . .
Er1 N3 C11 C12 159.4(4) 2_566 .
C15 N3 C11 C10 174.6(4) . .
Er1 N3 C11 C10 -24.0(5) 2_566 .
N2 C10 C11 N3 1.5(6) . .
C9 C10 C11 N3 -178.2(4) . .
N2 C10 C11 C12 178.2(5) . .
C9 C10 C11 C12 -1.6(8) . .
N3 C11 C12 C13 0.9(8) . .
C10 C11 C12 C13 -175.5(5) . .
C11 C12 C13 C14 1.9(9) . .
C12 C13 C14 C15 -3.3(9) . .
C11 N3 C15 C14 0.4(8) . .
Er1 N3 C15 C14 -159.9(4) 2_566 .
C13 C14 C15 N3 2.3(9) . .
C7 C8 C16 C17 -41.7(8) . .
C9 C8 C16 C17 141.3(5) . .
C7 C8 C16 C21 133.7(5) . .
C9 C8 C16 C21 -43.3(7) . .
C21 C16 C17 C18 -4.4(8) . .
C8 C16 C17 C18 171.1(5) . .
C21 C16 C17 S1 177.1(4) . .
C8 C16 C17 S1 -7.4(8) . .
O1 S1 C17 C18 26.7(5) . .
O3 S1 C17 C18 -95.2(4) . .
O2 S1 C17 C18 145.9(4) . .
O1 S1 C17 C16 -154.7(5) . .
O3 S1 C17 C16 83.4(5) . .
O2 S1 C17 C16 -35.5(5) . .
C16 C17 C18 C19 -0.3(8) . .
S1 C17 C18 C19 178.4(4) . .
C17 C18 C19 C20 4.7(8) . .
C17 C18 C19 S2 -172.2(4) . .
O4 S2 C19 C20 -124.8(5) . .
O5 S2 C19 C20 -3.7(5) . .
O6 S2 C19 C20 115.2(5) . .
O4 S2 C19 C18 52.1(5) . .
O5 S2 C19 C18 173.2(4) . .
O6 S2 C19 C18 -67.9(4) . .
C18 C19 C20 C21 -4.1(8) . .
S2 C19 C20 C21 172.7(4) . .
C19 C20 C21 C16 -0.9(9) . .
C17 C16 C21 C20 5.0(8) . .
C8 C16 C21 C20 -170.8(5) . .
Er1 O8 C22 O7 8.5(11) . .
Er1 O8 C22 C23 -171.9(5) . .
Er1 O7 C22 O8 16.9(10) 2_565 .
Er1 O7 C22 C23 -162.7(4) 2_565 .
O8 C22 C23 C24 157.6(5) . .
O7 C22 C23 C24 -22.8(7) . .
O8 C22 C23 C25 -21.8(8) . .
O7 C22 C23 C25 157.8(5) . .
C25 C23 C24 C25 -0.9(10) . 2_465
C22 C23 C24 C25 179.7(5) . 2_465
C24 C23 C25 C24 0.9(10) . 2_465
C22 C23 C25 C24 -179.7(5) . 2_465
