#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/73/2017379.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2017379
loop_
_publ_author_name
'Atria, Ana María'
'Astete, Alan'
'Garland, Maria Teresa'
'Baggio, Ricardo'
_publ_section_title
;
 Two isomorphous crotonatolanthanide complexes:
 tetra-μ-but-2-enoato-bis[diaqua(but-2-enoato)Ln]--2,6-diaminopurine
 (1/2) (Ln = Dy and Ho)
;
_journal_coeditor_code           FG3130
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m411
_journal_page_last               m414
_journal_paper_doi               10.1107/S0108270109037512
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Dy2 (C4 H5 O2)6 (H2 O)4], 2C5 H6 N6'
_chemical_formula_moiety         'C24 H38 Dy2 O16, 2(C5 H6 N6)'
_chemical_formula_sum            'C34 H50 Dy2 N12 O16'
_chemical_formula_weight         1207.86
_chemical_name_systematic
;
tetra-μ-but-2-enoato-bis[diaqua(μ₂-but-2-enoato)dysprosium(III)]--2,6-
diaminopurine (1/2)
;
_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                101.234(2)
_cell_angle_beta                 107.521(3)
_cell_angle_gamma                106.587(2)
_cell_formula_units_Z            1
_cell_length_a                   8.6441(2)
_cell_length_b                   11.1173(3)
_cell_length_c                   13.3944(3)
_cell_measurement_reflns_used    4220
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.70
_cell_measurement_theta_min      1.86
_cell_volume                     1119.51(6)
_computing_cell_refinement       'SAINT-NT (Bruker, 2002)'
_computing_data_collection       'SMART-NT (Bruker, 2001)'
_computing_data_reduction        'SAINT-NT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL-NT (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL-NT (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.881
_diffrn_measurement_device_type  'Bruker SMART 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  0.0125
_diffrn_reflns_av_sigmaI/netI    0.0201
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9254
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.80
_diffrn_reflns_theta_min         1.68
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.392
_exptl_absorpt_correction_T_max  .71
_exptl_absorpt_correction_T_min  .60
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.792
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             598
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.432
_refine_diff_density_min         -0.565
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         4676
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0202
_refine_ls_R_factor_gt           0.0192
_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)+(0.0249P)²+0.9935P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0464
_refine_ls_wR_factor_ref         0.0470
_reflns_number_gt                4487
_reflns_number_total             4676
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            fg3130.cif
_cod_data_source_block           I
_cod_original_cell_volume        1119.51(5)
_cod_database_code               2017379
_cod_database_fobs_code          2017379
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy Dy1 0.257311(13) 0.111249(10) 0.062817(8) 0.01299(4) Uani d . 1 . .
O O11 0.1170(2) 0.25418(16) 0.11431(14) 0.0173(3) Uani d . 1 . .
O O21 0.2650(2) 0.31148(17) 0.01214(14) 0.0186(4) Uani d . 1 . .
C C11 0.1808(3) 0.3380(2) 0.0702(2) 0.0163(5) Uani d . 1 . .
C C21 0.1601(3) 0.4664(2) 0.0901(2) 0.0205(5) Uani d . 1 . .
H H21 0.1926 0.5224 0.0488 0.025 Uiso calc R 1 . .
C C31 0.0976(4) 0.5061(3) 0.1640(2) 0.0253(6) Uani d . 1 . .
H H31 0.0601 0.4460 0.2012 0.030 Uiso calc R 1 . .
C C41 0.0810(4) 0.6370(3) 0.1938(3) 0.0348(7) Uani d . 1 . .
H H41A 0.1285 0.6912 0.1526 0.052 Uiso calc R 1 . .
H H41B 0.1458 0.6814 0.2729 0.052 Uiso calc R 1 . .
H H41C -0.0424 0.6245 0.1755 0.052 Uiso calc R 1 . .
O O12 0.5466(2) 0.09731(17) 0.16405(14) 0.0187(4) Uani d . 1 . .
O O22 0.5166(2) 0.28831(16) 0.19531(14) 0.0187(4) Uani d . 1 . .
C C12 0.6126(3) 0.2203(2) 0.2119(2) 0.0167(5) Uani d . 1 . .
C C22 0.7970(3) 0.2890(3) 0.2868(2) 0.0251(6) Uani d . 1 . .
H H22 0.8344 0.3799 0.3254 0.030 Uiso calc R 1 . .
C C32 0.9119(4) 0.2331(3) 0.3033(2) 0.0282(6) Uani d . 1 . .
H H32 0.8724 0.1415 0.2660 0.034 Uiso calc R 1 . .
C C42 1.1011(4) 0.3009(4) 0.3761(3) 0.0379(7) Uani d . 1 . .
H H42A 1.1223 0.3910 0.4172 0.057 Uiso calc R 1 . .
H H42B 1.1719 0.3036 0.3310 0.057 Uiso calc R 1 . .
H H42C 1.1328 0.2524 0.4278 0.057 Uiso calc R 1 . .
O O13 0.2538(2) 0.07059(17) 0.23275(14) 0.0176(3) Uani d . 1 . .
O O23 0.0012(2) -0.02447(16) 0.09435(13) 0.0160(3) Uani d . 1 . .
C C13 0.0967(3) -0.0049(2) 0.19510(19) 0.0147(5) Uani d . 1 . .
C C23 0.0180(3) -0.0758(2) 0.2606(2) 0.0184(5) Uani d . 1 . .
H H23 -0.1026 -0.1294 0.2283 0.022 Uiso calc R 1 . .
C C33 0.1084(3) -0.0677(3) 0.3621(2) 0.0205(5) Uani d . 1 . .
H H33 0.2262 -0.0078 0.3950 0.025 Uiso calc R 1 . .
C C43 0.0401(4) -0.1454(3) 0.4297(2) 0.0277(6) Uani d . 1 . .
H H43A -0.0839 -0.1993 0.3884 0.042 Uiso calc R 1 . .
H H43B 0.0543 -0.0849 0.4985 0.042 Uiso calc R 1 . .
H H43C 0.1052 -0.2029 0.4464 0.042 Uiso calc R 1 . .
O O1W 0.2293(2) -0.11385(17) -0.00070(15) 0.0203(4) Uani d . 1 . .
H H1WA 0.1304 -0.1717 -0.0430 0.024 Uiso d R 1 . .
H H1WB 0.3110 -0.1412 0.0009 0.024 Uiso d R 1 . .
O O2W 0.4087(2) 0.11358(17) -0.05853(15) 0.0190(4) Uani d . 1 . .
H H2WA 0.4032 0.0383 -0.0904 0.023 Uiso d R 1 . .
H H2WB 0.4129 0.1620 -0.0999 0.023 Uiso d R 1 . .
N N1 0.5034(3) 0.8160(2) 0.45832(17) 0.0185(4) Uani d . 1 . .
C C2 0.4950(3) 0.6955(3) 0.4701(2) 0.0189(5) Uani d . 1 . .
N N2 0.4658(3) 0.6733(2) 0.56031(19) 0.0258(5) Uani d . 1 . .
H H2A 0.4847 0.6047 0.5770 0.031 Uiso d R 1 . .
H H2B 0.5141 0.7464 0.6161 0.031 Uiso d R 1 . .
N N3 0.5091(3) 0.5967(2) 0.40318(17) 0.0181(4) Uani d . 1 . .
C C4 0.5358(3) 0.6285(2) 0.3163(2) 0.0155(5) Uani d . 1 . .
C C5 0.5447(3) 0.7457(2) 0.2926(2) 0.0171(5) Uani d . 1 . .
C C6 0.5281(3) 0.8431(2) 0.3691(2) 0.0170(5) Uani d . 1 . .
N N6 0.5406(3) 0.9634(2) 0.35924(19) 0.0224(5) Uani d . 1 . .
H H6A 0.5231 1.0186 0.4075 0.027 Uiso d R 1 . .
H H6B 0.5357 0.9757 0.2956 0.027 Uiso d R 1 . .
N N7 0.5749(3) 0.7412(2) 0.19575(18) 0.0190(4) Uani d . 1 . .
C C8 0.5844(3) 0.6242(2) 0.1645(2) 0.0196(5) Uani d . 1 . .
H H8 0.6038 0.5930 0.0998 0.024 Uiso calc R 1 . .
N N9 0.5633(3) 0.5532(2) 0.23454(17) 0.0178(4) Uani d . 1 . .
H H9 0.5668 0.4738 0.2285 0.021 Uiso calc R 1 . .
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'
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'
Dy Dy -0.1892 4.4098 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O23 Dy1 O2W 2 . 87.01(6) ?
O23 Dy1 O11 2 . 80.90(6) ?
O2W Dy1 O11 . . 129.89(6) ?
O23 Dy1 O1W 2 . 77.97(6) ?
O2W Dy1 O1W . . 76.10(6) ?
O11 Dy1 O1W . . 145.35(6) ?
O23 Dy1 O22 2 . 152.87(6) ?
O2W Dy1 O22 . . 86.39(6) ?
O11 Dy1 O22 . . 83.29(6) ?
O1W Dy1 O22 . . 125.53(6) ?
O23 Dy1 O13 2 . 120.01(6) ?
O2W Dy1 O13 . . 144.27(6) ?
O11 Dy1 O13 . . 80.58(6) ?
O1W Dy1 O13 . . 86.61(6) ?
O22 Dy1 O13 . . 78.53(6) ?
O23 Dy1 O21 2 . 80.52(6) ?
O2W Dy1 O21 . . 75.77(6) ?
O11 Dy1 O21 . . 54.36(6) ?
O1W Dy1 O21 . . 145.21(6) ?
O22 Dy1 O21 . . 72.35(6) ?
O13 Dy1 O21 . . 128.00(6) ?
O23 Dy1 O23 2 . 67.11(6) ?
O2W Dy1 O23 . . 143.48(6) ?
O11 Dy1 O23 . . 72.91(5) ?
O1W Dy1 O23 . . 73.67(6) ?
O22 Dy1 O23 . . 128.17(6) ?
O13 Dy1 O23 . . 52.93(5) ?
O21 Dy1 O23 . . 121.61(5) ?
O23 Dy1 O12 2 . 147.84(6) ?
O2W Dy1 O12 . . 73.15(6) ?
O11 Dy1 O12 . . 131.23(6) ?
O1W Dy1 O12 . . 72.91(6) ?
O22 Dy1 O12 . . 52.64(6) ?
O13 Dy1 O12 . . 71.94(6) ?
O21 Dy1 O12 . . 117.14(6) ?
O23 Dy1 O12 . . 115.84(5) ?
C11 O11 Dy1 . . 93.81(14) ?
C11 O21 Dy1 . . 91.39(14) ?
O21 C11 O11 . . 119.9(2) ?
O21 C11 C21 . . 120.4(2) ?
O11 C11 C21 . . 119.7(2) ?
C31 C21 C11 . . 122.0(2) ?
C31 C21 H21 . . 119.0 ?
C11 C21 H21 . . 119.0 ?
C21 C31 C41 . . 125.6(3) ?
C21 C31 H31 . . 117.2 ?
C41 C31 H31 . . 117.2 ?
C31 C41 H41A . . 109.5 ?
C31 C41 H41B . . 109.5 ?
H41A C41 H41B . . 109.5 ?
C31 C41 H41C . . 109.5 ?
H41A C41 H41C . . 109.5 ?
H41B C41 H41C . . 109.5 ?
C12 O12 Dy1 . . 91.33(14) ?
C12 O22 Dy1 . . 96.88(14) ?
O12 C12 O22 . . 119.1(2) ?
O12 C12 C22 . . 122.6(2) ?
O22 C12 C22 . . 118.3(2) ?
C32 C22 C12 . . 124.2(3) ?
C32 C22 H22 . . 117.9 ?
C12 C22 H22 . . 117.9 ?
C22 C32 C42 . . 125.5(3) ?
C22 C32 H32 . . 117.2 ?
C42 C32 H32 . . 117.2 ?
C32 C42 H42A . . 109.5 ?
C32 C42 H42B . . 109.5 ?
H42A C42 H42B . . 109.5 ?
C32 C42 H42C . . 109.5 ?
H42A C42 H42C . . 109.5 ?
H42B C42 H42C . . 109.5 ?
C13 O13 Dy1 . . 96.52(14) ?
C13 O23 Dy1 . 2 155.67(16) ?
C13 O23 Dy1 . . 91.43(14) ?
Dy1 O23 Dy1 2 . 112.89(6) ?
O13 C13 O23 . . 118.9(2) ?
O13 C13 C23 . . 122.5(2) ?
O23 C13 C23 . . 118.5(2) ?
C33 C23 C13 . . 122.6(2) ?
C33 C23 H23 . . 118.7 ?
C13 C23 H23 . . 118.7 ?
C23 C33 C43 . . 125.2(2) ?
C23 C33 H33 . . 117.4 ?
C43 C33 H33 . . 117.4 ?
C33 C43 H43A . . 109.5 ?
C33 C43 H43B . . 109.5 ?
H43A C43 H43B . . 109.5 ?
C33 C43 H43C . . 109.5 ?
H43A C43 H43C . . 109.5 ?
H43B C43 H43C . . 109.5 ?
Dy1 O1W H1WA . . 119.5 ?
Dy1 O1W H1WB . . 126.4 ?
H1WA O1W H1WB . . 112.2 ?
Dy1 O2W H2WA . . 113.7 ?
Dy1 O2W H2WB . . 125.7 ?
H2WA O2W H2WB . . 110.5 ?
C6 N1 C2 . . 118.5(2) ?
N3 C2 N2 . . 116.5(2) ?
N3 C2 N1 . . 128.0(2) ?
N2 C2 N1 . . 115.5(2) ?
C2 N2 H2A . . 115.8 ?
C2 N2 H2B . . 111.3 ?
H2A N2 H2B . . 114.5 ?
C2 N3 C4 . . 111.6(2) ?
N3 C4 N9 . . 127.2(2) ?
N3 C4 C5 . . 126.9(2) ?
N9 C4 C5 . . 105.9(2) ?
C4 C5 N7 . . 109.7(2) ?
C4 C5 C6 . . 116.5(2) ?
N7 C5 C6 . . 133.7(2) ?
N6 C6 N1 . . 118.3(2) ?
N6 C6 C5 . . 123.2(2) ?
N1 C6 C5 . . 118.5(2) ?
C6 N6 H6A . . 119.2 ?
C6 N6 H6B . . 117.9 ?
H6A N6 H6B . . 120.5 ?
C8 N7 C5 . . 104.5(2) ?
N7 C8 N9 . . 112.9(2) ?
N7 C8 H8 . . 123.6 ?
N9 C8 H8 . . 123.6 ?
C8 N9 C4 . . 107.0(2) ?
C8 N9 H9 . . 126.5 ?
C4 N9 H9 . . 126.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Dy1 O23 2 2.3455(16) ?
Dy1 O2W . 2.3733(17) ?
Dy1 O11 . 2.3770(16) ?
Dy1 O1W . 2.3969(17) ?
Dy1 O22 . 2.4025(17) ?
Dy1 O13 . 2.4126(17) ?
Dy1 O21 . 2.4397(17) ?
Dy1 O23 . 2.5021(16) ?
Dy1 O12 . 2.5256(17) ?
O11 C11 . 1.281(3) ?
O21 C11 . 1.262(3) ?
C11 C21 . 1.472(3) ?
C21 C31 . 1.324(4) ?
C21 H21 . 0.9500 ?
C31 C41 . 1.493(4) ?
C31 H31 . 0.9500 ?
C41 H41A . 0.9800 ?
C41 H41B . 0.9800 ?
C41 H41C . 0.9800 ?
O12 C12 . 1.265(3) ?
O22 C12 . 1.273(3) ?
C12 C22 . 1.474(3) ?
C22 C32 . 1.302(4) ?
C22 H22 . 0.9500 ?
C32 C42 . 1.497(4) ?
C32 H32 . 0.9500 ?
C42 H42A . 0.9800 ?
C42 H42B . 0.9800 ?
C42 H42C . 0.9800 ?
O13 C13 . 1.255(3) ?
O23 C13 . 1.289(3) ?
C13 C23 . 1.475(3) ?
C23 C33 . 1.319(4) ?
C23 H23 . 0.9500 ?
C33 C43 . 1.500(4) ?
C33 H33 . 0.9500 ?
C43 H43A . 0.9800 ?
C43 H43B . 0.9800 ?
C43 H43C . 0.9800 ?
O1W H1WA . 0.8474 ?
O1W H1WB . 0.8415 ?
O2W H2WA . 0.8435 ?
O2W H2WB . 0.8453 ?
N1 C6 . 1.349(3) ?
N1 C2 . 1.363(3) ?
C2 N3 . 1.335(3) ?
C2 N2 . 1.360(3) ?
N2 H2A . 0.8800 ?
N2 H2B . 0.8800 ?
N3 C4 . 1.344(3) ?
C4 N9 . 1.368(3) ?
C4 C5 . 1.387(3) ?
C5 N7 . 1.393(3) ?
C5 C6 . 1.410(3) ?
C6 N6 . 1.346(3) ?
N6 H6A . 0.8800 ?
N6 H6B . 0.8800 ?
N7 C8 . 1.320(3) ?
C8 N9 . 1.359(3) ?
C8 H8 . 0.9500 ?
N9 H9 . 0.8800 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N9 H9 O22 . 0.88 1.91 2.775(3) 166.4
N6 H6B O12 1_565 0.88 2.43 3.257(3) 157.1
N6 H6A N1 2_676 0.88 2.42 3.300(3) 175.3
N2 H2A N3 2_666 0.88 2.32 3.190(3) 170.5
N2 H2B O13 2_666 0.88 2.43 3.256(3) 157.6
O1W H1WB O2W 2_655 0.84 2.22 2.987(2) 152.0
O1W H1WA O11 2 0.85 1.91 2.716(2) 159.3
O2W H2WB N7 2_665 0.85 1.84 2.681(3) 176.1
O2W H2WA O12 2_655 0.84 1.87 2.683(2) 162.5
C8 H8 O21 2_665 0.95 2.37 3.128(3) 136.4
C23 H23 N7 1_445 0.95 2.60 3.525(3) 164.3
C33 H33 N1 2_666 0.95 2.57 3.469(3) 157.0
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O23 Dy1 O11 C11 2 . . . -89.04(14) ?
O2W Dy1 O11 C11 . . . . -10.74(16) ?
O1W Dy1 O11 C11 . . . . -141.95(14) ?
O22 Dy1 O11 C11 . . . . 68.84(14) ?
O13 Dy1 O11 C11 . . . . 148.27(14) ?
O21 Dy1 O11 C11 . . . . -4.23(13) ?
O23 Dy1 O11 C11 . . . . -157.76(14) ?
O12 Dy1 O11 C11 . . . . 92.55(15) ?
O23 Dy1 O21 C11 2 . . . 89.83(14) ?
O2W Dy1 O21 C11 . . . . 179.12(14) ?
O11 Dy1 O21 C11 . . . . 4.28(13) ?
O1W Dy1 O21 C11 . . . . 142.19(14) ?
O22 Dy1 O21 C11 . . . . -90.15(14) ?
O13 Dy1 O21 C11 . . . . -31.04(16) ?
O23 Dy1 O21 C11 . . . . 34.29(15) ?
O12 Dy1 O21 C11 . . . . -118.66(13) ?
Dy1 O21 C11 O11 . . . . -7.5(2) ?
Dy1 O21 C11 C21 . . . . 170.7(2) ?
Dy1 O11 C11 O21 . . . . 7.7(2) ?
Dy1 O11 C11 C21 . . . . -170.54(19) ?
O21 C11 C21 C31 . . . . -169.1(2) ?
O11 C11 C21 C31 . . . . 9.1(4) ?
C11 C21 C31 C41 . . . . 176.6(3) ?
O23 Dy1 O12 C12 2 . . . 151.05(14) ?
O2W Dy1 O12 C12 . . . . 96.81(14) ?
O11 Dy1 O12 C12 . . . . -31.91(17) ?
O1W Dy1 O12 C12 . . . . 177.06(15) ?
O22 Dy1 O12 C12 . . . . -1.74(13) ?
O13 Dy1 O12 C12 . . . . -90.93(14) ?
O21 Dy1 O12 C12 . . . . 33.17(15) ?
O23 Dy1 O12 C12 . . . . -121.35(14) ?
O23 Dy1 O22 C12 2 . . . -146.00(15) ?
O2W Dy1 O22 C12 . . . . -69.76(14) ?
O11 Dy1 O22 C12 . . . . 159.37(15) ?
O1W Dy1 O22 C12 . . . . 0.32(17) ?
O13 Dy1 O22 C12 . . . . 77.67(14) ?
O21 Dy1 O22 C12 . . . . -145.96(15) ?
O23 Dy1 O22 C12 . . . . 97.32(15) ?
O12 Dy1 O22 C12 . . . . 1.74(13) ?
Dy1 O12 C12 O22 . . . . 3.0(2) ?
Dy1 O12 C12 C22 . . . . -177.1(2) ?
Dy1 O22 C12 O12 . . . . -3.2(2) ?
Dy1 O22 C12 C22 . . . . 176.90(19) ?
O12 C12 C22 C32 . . . . 6.2(4) ?
O22 C12 C22 C32 . . . . -173.9(3) ?
C12 C22 C32 C42 . . . . 178.1(3) ?
O23 Dy1 O13 C13 2 . . . 4.42(16) ?
O2W Dy1 O13 C13 . . . . -129.98(14) ?
O11 Dy1 O13 C13 . . . . 78.09(14) ?
O1W Dy1 O13 C13 . . . . -69.60(14) ?
O22 Dy1 O13 C13 . . . . 163.09(14) ?
O21 Dy1 O13 C13 . . . . 106.53(14) ?
O23 Dy1 O13 C13 . . . . 2.44(13) ?
O12 Dy1 O13 C13 . . . . -142.72(15) ?
O23 Dy1 O23 C13 2 . . . 179.49(17) ?
O2W Dy1 O23 C13 . . . . 131.21(13) ?
O11 Dy1 O23 C13 . . . . -93.37(13) ?
O1W Dy1 O23 C13 . . . . 95.92(13) ?
O22 Dy1 O23 C13 . . . . -26.76(15) ?
O13 Dy1 O23 C13 . . . . -2.36(12) ?
O21 Dy1 O23 C13 . . . . -118.54(13) ?
O12 Dy1 O23 C13 . . . . 34.75(14) ?
O23 Dy1 O23 Dy1 2 . . 2 0.0 ?
O2W Dy1 O23 Dy1 . . . 2 -48.28(12) ?
O11 Dy1 O23 Dy1 . . . 2 87.14(7) ?
O1W Dy1 O23 Dy1 . . . 2 -83.57(7) ?
O22 Dy1 O23 Dy1 . . . 2 153.75(6) ?
O13 Dy1 O23 Dy1 . . . 2 178.14(10) ?
O21 Dy1 O23 Dy1 . . . 2 61.97(9) ?
O12 Dy1 O23 Dy1 . . . 2 -144.74(6) ?
Dy1 O13 C13 O23 . . . . -4.3(2) ?
Dy1 O13 C13 C23 . . . . 173.62(19) ?
Dy1 O23 C13 O13 2 . . . -177.0(2) ?
Dy1 O23 C13 O13 . . . . 4.1(2) ?
Dy1 O23 C13 C23 2 . . . 5.0(5) ?
Dy1 O23 C13 C23 . . . . -173.88(18) ?
O13 C13 C23 C33 . . . . -1.9(4) ?
O23 C13 C23 C33 . . . . 176.0(2) ?
C13 C23 C33 C43 . . . . -174.8(2) ?
C6 N1 C2 N3 . . . . 0.3(4) ?
C6 N1 C2 N2 . . . . -178.5(2) ?
N2 C2 N3 C4 . . . . 179.3(2) ?
N1 C2 N3 C4 . . . . 0.5(4) ?
C2 N3 C4 N9 . . . . 177.0(2) ?
C2 N3 C4 C5 . . . . -1.5(3) ?
N3 C4 C5 N7 . . . . 179.7(2) ?
N9 C4 C5 N7 . . . . 0.9(3) ?
N3 C4 C5 C6 . . . . 1.6(4) ?
N9 C4 C5 C6 . . . . -177.2(2) ?
C2 N1 C6 N6 . . . . -178.4(2) ?
C2 N1 C6 C5 . . . . -0.3(3) ?
C4 C5 C6 N6 . . . . 177.4(2) ?
N7 C5 C6 N6 . . . . -0.1(4) ?
C4 C5 C6 N1 . . . . -0.6(3) ?
N7 C5 C6 N1 . . . . -178.1(2) ?
C4 C5 N7 C8 . . . . -0.4(3) ?
C6 C5 N7 C8 . . . . 177.2(3) ?
C5 N7 C8 N9 . . . . -0.3(3) ?
N7 C8 N9 C4 . . . . 0.9(3) ?
N3 C4 N9 C8 . . . . -179.8(2) ?
C5 C4 N9 C8 . . . . -1.1(3) ?
