#------------------------------------------------------------------------------
#$Date: 2016-02-20 21:30:07 +0100 (Sat 20 de Feb de 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/87/2228761.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_2228761
loop_
_publ_author_name
'Dong, Chun-Hua'
'Zhang, Da-Hai'
'Ren, Ning'
'Xi, Gai-Qing'
'Hao, Juan-Juan'
_publ_section_title
;
 Bis(μ-3,5-dinitrobenzoato-κ²O¹:O^1'^)bis(μ-3,5-dinitrobenzoato)-κ³O¹,O^1'^:O¹;κ³O¹:O¹,O^1'^-bis[(3,5-dinitrobenzoato-κ²O¹,O^1'^)(1,10-phenanthroline-κ²N,N)dysprosium(III)]
;
_journal_coeditor_code           IM2251
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m102
_journal_paper_doi               10.1107/S1600536810052001
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Dy2 (C7 H3 N2 O6)6 (C12 H8 N2)2]'
_chemical_formula_moiety         'C66 H34 Dy2 N16 O36'
_chemical_formula_sum            'C66 H34 Dy2 N16 O36'
_chemical_formula_weight         1952.09
_chemical_name_systematic
;
Bis(μ-3,5-dinitrobenzoato-κ²O¹:O^1'^)bis(μ-3,5-
dinitrobenzoato)-κ³O¹,O^1'^:O¹;
κ³O¹:O¹,O^1'^-bis[(3,5-dinitrobenzoato-
κ²O¹,O^1'^)(1,10-phenanthroline-
κ²N,N)dysprosium(III)]
;
_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           SHELXL97
_cell_angle_alpha                104.24(5)
_cell_angle_beta                 113.96(5)
_cell_angle_gamma                100.46(5)
_cell_formula_units_Z            1
_cell_length_a                   11.9569(4)
_cell_length_b                   12.8636(4)
_cell_length_c                   13.1187(4)
_cell_measurement_reflns_used    9404
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      31.03
_cell_measurement_theta_min      2.92
_cell_volume                     1694.6(12)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and local programs'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0105
_diffrn_reflns_av_sigmaI/netI    0.0190
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8296
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.92
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.305
_exptl_absorpt_correction_T_max  0.7694
_exptl_absorpt_correction_T_min  0.7237
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.913
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             962
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.778
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         5771
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0164
_refine_ls_R_factor_gt           0.0158
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0218P)²+1.1919P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0410
_refine_ls_wR_factor_ref         0.0412
_reflns_number_gt                5624
_reflns_number_total             5771
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            im2251.cif
_cod_data_source_block           I
_cod_database_code               2228761
_cod_database_fobs_code          2228761
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 0.871683(8) -0.052102(7) 0.823196(7) 0.01272(4) Uani d . 1 . .
O O1 0.74648(14) -0.24750(12) 0.72351(13) 0.0227(3) Uani d . 1 . .
O O2 0.64232(13) -0.13350(11) 0.76732(12) 0.0191(3) Uani d . 1 . .
O O3 0.19645(18) -0.30876(16) 0.6887(2) 0.0513(5) Uani d . 1 . .
O O4 0.11452(15) -0.49005(15) 0.62444(16) 0.0358(4) Uani d . 1 . .
O O5 0.39257(16) -0.72017(13) 0.60925(18) 0.0385(4) Uani d . 1 . .
O O6 0.52990(16) -0.65952(13) 0.55170(14) 0.0284(3) Uani d . 1 . .
O O7 1.11237(13) 0.08515(12) 1.00543(12) 0.0187(3) Uani d . 1 . .
O O8 1.03333(13) 0.09536(12) 0.82564(12) 0.0204(3) Uani d . 1 . .
O O9 1.31759(17) 0.43985(14) 0.83671(16) 0.0362(4) Uani d . 1 . .
O O10 1.51618(16) 0.44826(14) 0.88585(15) 0.0348(4) Uani d . 1 . .
O O11 1.67069(17) 0.15932(18) 1.0302(2) 0.0497(5) Uani d . 1 . .
O O12 1.57894(15) 0.08509(13) 1.11887(14) 0.0274(3) Uani d . 1 . .
O O13 0.85945(13) 0.11215(11) 0.93722(12) 0.0177(3) Uani d . 1 . .
O O14 0.97802(13) 0.14829(12) 1.13307(12) 0.0189(3) Uani d . 1 . .
O O15 0.71846(17) 0.41054(14) 0.80972(14) 0.0334(4) Uani d . 1 . .
O O16 0.79596(16) 0.58264(13) 0.93352(15) 0.0301(4) Uani d . 1 . .
O O17 1.09372(17) 0.66977(14) 1.34595(15) 0.0354(4) Uani d . 1 . .
O O18 1.17536(17) 0.54349(15) 1.39998(14) 0.0380(4) Uani d . 1 . .
N N1 0.88628(16) -0.11343(14) 0.62924(15) 0.0186(4) Uani d . 1 . .
N N2 0.74346(15) 0.01781(14) 0.66740(14) 0.0176(3) Uani d . 1 . .
N N3 0.20251(18) -0.40429(16) 0.65720(17) 0.0270(4) Uani d . 1 . .
N N4 0.45681(17) -0.64570(15) 0.59303(16) 0.0238(4) Uani d . 1 . .
N N5 1.41001(19) 0.40570(16) 0.87562(17) 0.0274(4) Uani d . 1 . .
N N6 1.58388(17) 0.14053(16) 1.05651(17) 0.0267(4) Uani d . 1 . .
N N7 0.78537(17) 0.48234(15) 0.90981(16) 0.0220(4) Uani d . 1 . .
N N8 1.10119(18) 0.57440(16) 1.32688(16) 0.0257(4) Uani d . 1 . .
C C1 0.83068(19) -0.06731(16) 0.54593(18) 0.0194(4) Uani d . 1 . .
C C2 0.9514(2) -0.18157(18) 0.60723(19) 0.0230(4) Uani d . 1 . .
H H2 0.9890 -0.2142 0.6630 0.028 Uiso calc R 1 . .
C C3 0.9665(2) -0.20684(19) 0.5046(2) 0.0275(5) Uani d . 1 . .
H H3A 1.0123 -0.2557 0.4925 0.033 Uiso calc R 1 . .
C C4 0.9133(2) -0.15888(19) 0.4223(2) 0.0279(5) Uani d . 1 . .
H H4 0.9241 -0.1735 0.3545 0.034 Uiso calc R 1 . .
C C5 0.8422(2) -0.08754(18) 0.44056(18) 0.0244(5) Uani d . 1 . .
C C6 0.7806(3) -0.0350(2) 0.3580(2) 0.0334(6) Uani d . 1 . .
H H6A 0.7886 -0.0474 0.2888 0.040 Uiso calc R 1 . .
C C7 0.7115(3) 0.0315(2) 0.3782(2) 0.0340(6) Uani d . 1 . .
H H7 0.6727 0.0641 0.3228 0.041 Uiso calc R 1 . .
C C8 0.6966(2) 0.05305(18) 0.48356(19) 0.0252(5) Uani d . 1 . .
C C9 0.6240(2) 0.12042(18) 0.5079(2) 0.0284(5) Uani d . 1 . .
H H9A 0.5856 0.1565 0.4562 0.034 Uiso calc R 1 . .
C C10 0.6100(2) 0.13266(18) 0.6084(2) 0.0262(5) Uani d . 1 . .
H H10A 0.5612 0.1762 0.6252 0.031 Uiso calc R 1 . .
C C11 0.6701(2) 0.07880(17) 0.68493(18) 0.0203(4) Uani d . 1 . .
H H11 0.6581 0.0859 0.7518 0.024 Uiso calc R 1 . .
C C12 0.75638(19) 0.00351(16) 0.56704(18) 0.0191(4) Uani d . 1 . .
C C13 0.53694(19) -0.33303(16) 0.69398(17) 0.0166(4) Uani d . 1 . .
C C14 0.4237(2) -0.32036(17) 0.69359(17) 0.0184(4) Uani d . 1 . .
H H14 0.4158 -0.2488 0.7164 0.022 Uiso calc R 1 . .
C C15 0.32329(19) -0.41601(18) 0.65875(18) 0.0201(4) Uani d . 1 . .
C C16 0.3310(2) -0.52422(17) 0.62553(18) 0.0210(4) Uani d . 1 . .
H H16A 0.2631 -0.5878 0.6035 0.025 Uiso calc R 1 . .
C C17 0.4446(2) -0.53255(17) 0.62684(17) 0.0192(4) Uani d . 1 . .
C C18 0.54786(19) -0.43994(17) 0.65935(17) 0.0181(4) Uani d . 1 . .
H H18 0.6227 -0.4492 0.6580 0.022 Uiso calc R 1 . .
C C19 0.64844(19) -0.23132(17) 0.72999(17) 0.0174(4) Uani d . 1 . .
C C20 1.25799(19) 0.17446(16) 0.94754(17) 0.0160(4) Uani d . 1 . .
C C21 1.27380(19) 0.26101(17) 0.90393(17) 0.0183(4) Uani d . 1 . .
H H21 1.2048 0.2859 0.8671 0.022 Uiso calc R 1 . .
C C22 1.3936(2) 0.30966(17) 0.91613(18) 0.0216(4) Uani d . 1 . .
C C23 1.4972(2) 0.27179(18) 0.96526(19) 0.0239(5) Uani d . 1 . .
H H23 1.5765 0.3030 0.9700 0.029 Uiso calc R 1 . .
C C24 1.4771(2) 0.18532(18) 1.00693(18) 0.0215(4) Uani d . 1 . .
C C25 1.36097(19) 0.13684(17) 1.00183(17) 0.0184(4) Uani d . 1 . .
H H25 1.3520 0.0807 1.0338 0.022 Uiso calc R 1 . .
C C26 1.12560(19) 0.11572(16) 0.92589(18) 0.0155(4) Uani d . 1 . .
C C27 0.92602(18) 0.29805(17) 1.07147(17) 0.0167(4) Uani d . 1 . .
C C28 0.85225(18) 0.33263(17) 0.98083(18) 0.0175(4) Uani d . 1 . .
H H28 0.7983 0.2805 0.9039 0.021 Uiso calc R 1 . .
C C29 0.86033(19) 0.44536(17) 1.00666(18) 0.0189(4) Uani d . 1 . .
C C30 0.9405(2) 0.52645(17) 1.11932(19) 0.0204(4) Uani d . 1 . .
H H30 0.9449 0.6021 1.1355 0.024 Uiso calc R 1 . .
C C31 1.01314(19) 0.48924(17) 1.20606(18) 0.0200(4) Uani d . 1 . .
C C32 1.00898(19) 0.37735(17) 1.18544(18) 0.0188(4) Uani d . 1 . .
H H32 1.0604 0.3557 1.2463 0.023 Uiso calc R 1 . .
C C33 0.92031(18) 0.17556(17) 1.04534(17) 0.0161(4) Uani d . 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
O14 Dy1 O7 2_757 2_757 75.04(5) ?
O14 Dy1 O13 2_757 . 132.09(5) ?
O7 Dy1 O13 2_757 . 75.54(5) ?
O14 Dy1 O1 2_757 . 75.25(5) ?
O7 Dy1 O1 2_757 . 84.47(5) ?
O13 Dy1 O1 . . 137.40(5) ?
O14 Dy1 O8 2_757 . 87.69(5) ?
O7 Dy1 O8 2_757 . 123.10(5) ?
O13 Dy1 O8 . . 77.86(5) ?
O1 Dy1 O8 . . 142.85(5) ?
O14 Dy1 O2 2_757 . 124.20(5) ?
O7 Dy1 O2 2_757 . 78.34(5) ?
O13 Dy1 O2 . . 84.98(5) ?
O1 Dy1 O2 . . 53.97(5) ?
O8 Dy1 O2 . . 146.92(5) ?
O14 Dy1 N2 2_757 . 142.26(5) ?
O7 Dy1 N2 2_757 . 142.06(5) ?
O13 Dy1 N2 . . 77.89(5) ?
O1 Dy1 N2 . . 97.54(5) ?
O8 Dy1 N2 . . 76.05(5) ?
O2 Dy1 N2 . . 72.78(5) ?
O14 Dy1 N1 2_757 . 77.58(5) ?
O7 Dy1 N1 2_757 . 148.90(5) ?
O13 Dy1 N1 . . 135.04(5) ?
O1 Dy1 N1 . . 74.49(5) ?
O8 Dy1 N1 . . 69.67(5) ?
O2 Dy1 N1 . . 105.85(5) ?
N2 Dy1 N1 . . 64.90(6) ?
O14 Dy1 O7 2_757 . 67.13(4) ?
O7 Dy1 O7 2_757 . 73.78(5) ?
O13 Dy1 O7 . . 68.80(4) ?
O1 Dy1 O7 . . 140.13(5) ?
O8 Dy1 O7 . . 49.78(4) ?
O2 Dy1 O7 . . 145.50(4) ?
N2 Dy1 O7 . . 120.20(5) ?
N1 Dy1 O7 . . 108.53(5) ?
O14 Dy1 C19 2_757 . 99.17(5) ?
O7 Dy1 C19 2_757 . 78.59(5) ?
O13 Dy1 C19 . . 110.97(5) ?
O1 Dy1 C19 . . 27.00(6) ?
O8 Dy1 C19 . . 158.31(5) ?
O2 Dy1 C19 . . 27.08(5) ?
N2 Dy1 C19 . . 86.28(5) ?
N1 Dy1 C19 . . 91.60(6) ?
O7 Dy1 C19 . . 151.49(5) ?
O14 Dy1 C26 2_757 . 73.35(5) ?
O7 Dy1 C26 2_757 . 99.12(5) ?
O13 Dy1 C26 . . 75.02(5) ?
O1 Dy1 C26 . . 146.20(5) ?
O8 Dy1 C26 . . 24.86(5) ?
O2 Dy1 C26 . . 159.78(5) ?
N2 Dy1 C26 . . 99.60(5) ?
N1 Dy1 C26 . . 86.78(5) ?
O7 Dy1 C26 . . 25.35(5) ?
C19 Dy1 C26 . . 172.52(6) ?
C19 O1 Dy1 . . 93.64(12) ?
C19 O2 Dy1 . . 89.76(11) ?
C26 O7 Dy1 . 2_757 168.95(13) ?
C26 O7 Dy1 . . 84.82(11) ?
Dy1 O7 Dy1 2_757 . 106.22(5) ?
C26 O8 Dy1 . . 100.17(12) ?
C33 O13 Dy1 . . 135.20(12) ?
C33 O14 Dy1 . 2_757 133.49(13) ?
C2 N1 C1 . . 117.54(18) ?
C2 N1 Dy1 . . 124.43(14) ?
C1 N1 Dy1 . . 117.88(13) ?
C11 N2 C12 . . 118.20(18) ?
C11 N2 Dy1 . . 120.97(13) ?
C12 N2 Dy1 . . 120.55(13) ?
O4 N3 O3 . . 123.91(19) ?
O4 N3 C15 . . 118.31(19) ?
O3 N3 C15 . . 117.78(18) ?
O6 N4 O5 . . 124.60(19) ?
O6 N4 C17 . . 118.01(17) ?
O5 N4 C17 . . 117.39(19) ?
O9 N5 O10 . . 124.19(19) ?
O9 N5 C22 . . 117.89(18) ?
O10 N5 C22 . . 117.9(2) ?
O12 N6 O11 . . 124.3(2) ?
O12 N6 C24 . . 118.18(17) ?
O11 N6 C24 . . 117.53(19) ?
O16 N7 O15 . . 124.06(18) ?
O16 N7 C29 . . 118.20(17) ?
O15 N7 C29 . . 117.72(17) ?
O17 N8 O18 . . 124.96(19) ?
O17 N8 C31 . . 117.57(19) ?
O18 N8 C31 . . 117.47(18) ?
N1 C1 C5 . . 122.7(2) ?
N1 C1 C12 . . 117.96(18) ?
C5 C1 C12 . . 119.38(19) ?
N1 C2 C3 . . 123.4(2) ?
N1 C2 H2 . . 118.3 ?
C3 C2 H2 . . 118.3 ?
C4 C3 C2 . . 119.1(2) ?
C4 C3 H3A . . 120.4 ?
C2 C3 H3A . . 120.4 ?
C3 C4 C5 . . 119.7(2) ?
C3 C4 H4 . . 120.1 ?
C5 C4 H4 . . 120.1 ?
C4 C5 C1 . . 117.5(2) ?
C4 C5 C6 . . 123.7(2) ?
C1 C5 C6 . . 118.8(2) ?
C7 C6 C5 . . 121.7(2) ?
C7 C6 H6A . . 119.1 ?
C5 C6 H6A . . 119.1 ?
C6 C7 C8 . . 121.1(2) ?
C6 C7 H7 . . 119.5 ?
C8 C7 H7 . . 119.5 ?
C9 C8 C12 . . 117.9(2) ?
C9 C8 C7 . . 123.3(2) ?
C12 C8 C7 . . 118.9(2) ?
C10 C9 C8 . . 119.5(2) ?
C10 C9 H9A . . 120.2 ?
C8 C9 H9A . . 120.2 ?
C9 C10 C11 . . 118.9(2) ?
C9 C10 H10A . . 120.6 ?
C11 C10 H10A . . 120.6 ?
N2 C11 C10 . . 123.4(2) ?
N2 C11 H11 . . 118.3 ?
C10 C11 H11 . . 118.3 ?
N2 C12 C8 . . 122.0(2) ?
N2 C12 C1 . . 117.75(18) ?
C8 C12 C1 . . 120.21(19) ?
C18 C13 C14 . . 120.33(18) ?
C18 C13 C19 . . 119.01(18) ?
C14 C13 C19 . . 120.65(18) ?
C15 C14 C13 . . 118.76(19) ?
C15 C14 H14 . . 120.6 ?
C13 C14 H14 . . 120.6 ?
C14 C15 C16 . . 122.8(2) ?
C14 C15 N3 . . 119.53(19) ?
C16 C15 N3 . . 117.71(18) ?
C17 C16 C15 . . 116.38(19) ?
C17 C16 H16A . . 121.8 ?
C15 C16 H16A . . 121.8 ?
C16 C17 C18 . . 123.46(19) ?
C16 C17 N4 . . 117.99(18) ?
C18 C17 N4 . . 118.54(19) ?
C17 C18 C13 . . 118.28(19) ?
C17 C18 H18 . . 120.9 ?
C13 C18 H18 . . 120.9 ?
O1 C19 O2 . . 122.14(18) ?
O1 C19 C13 . . 118.19(18) ?
O2 C19 C13 . . 119.66(18) ?
O1 C19 Dy1 . . 59.36(10) ?
O2 C19 Dy1 . . 63.16(10) ?
C13 C19 Dy1 . . 172.09(13) ?
C21 C20 C25 . . 120.43(18) ?
C21 C20 C26 . . 118.89(18) ?
C25 C20 C26 . . 120.47(18) ?
C22 C21 C20 . . 119.00(19) ?
C22 C21 H21 . . 120.5 ?
C20 C21 H21 . . 120.5 ?
C21 C22 C23 . . 122.4(2) ?
C21 C22 N5 . . 118.0(2) ?
C23 C22 N5 . . 119.59(19) ?
C24 C23 C22 . . 116.61(19) ?
C24 C23 H23 . . 121.7 ?
C22 C23 H23 . . 121.7 ?
C23 C24 C25 . . 123.4(2) ?
C23 C24 N6 . . 118.17(19) ?
C25 C24 N6 . . 118.37(19) ?
C24 C25 C20 . . 118.00(19) ?
C24 C25 H25 . . 121.0 ?
C20 C25 H25 . . 121.0 ?
O8 C26 O7 . . 123.07(18) ?
O8 C26 C20 . . 117.14(17) ?
O7 C26 C20 . . 119.71(17) ?
O8 C26 Dy1 . . 54.96(10) ?
O7 C26 Dy1 . . 69.83(10) ?
C20 C26 Dy1 . . 161.56(13) ?
C32 C27 C28 . . 119.90(18) ?
C32 C27 C33 . . 119.84(18) ?
C28 C27 C33 . . 120.22(17) ?
C29 C28 C27 . . 119.12(18) ?
C29 C28 H28 . . 120.4 ?
C27 C28 H28 . . 120.4 ?
C28 C29 C30 . . 122.62(19) ?
C28 C29 N7 . . 119.01(18) ?
C30 C29 N7 . . 118.31(18) ?
C31 C30 C29 . . 116.52(19) ?
C31 C30 H30 . . 121.7 ?
C29 C30 H30 . . 121.7 ?
C30 C31 C32 . . 123.41(19) ?
C30 C31 N8 . . 117.68(19) ?
C32 C31 N8 . . 118.90(19) ?
C31 C32 C27 . . 118.40(19) ?
C31 C32 H32 . . 120.8 ?
C27 C32 H32 . . 120.8 ?
O14 C33 O13 . . 126.95(19) ?
O14 C33 C27 . . 116.68(17) ?
O13 C33 C27 . . 116.36(17) ?
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 O14 2_757 2.3257(13) ?
Dy1 O7 2_757 2.3288(14) ?
Dy1 O13 . 2.3362(13) ?
Dy1 O1 . 2.3865(14) ?
Dy1 O8 . 2.4339(14) ?
Dy1 O2 . 2.4702(14) ?
Dy1 N2 . 2.4891(16) ?
Dy1 N1 . 2.5593(17) ?
Dy1 O7 . 2.7576(14) ?
Dy1 C19 . 2.768(2) ?
Dy1 C26 . 2.9258(19) ?
O1 C19 . 1.259(3) ?
O2 C19 . 1.260(2) ?
O3 N3 . 1.222(3) ?
O4 N3 . 1.219(2) ?
O5 N4 . 1.232(2) ?
O6 N4 . 1.218(3) ?
O7 C26 . 1.258(2) ?
O7 Dy1 2_757 2.3287(14) ?
O8 C26 . 1.250(2) ?
O9 N5 . 1.226(3) ?
O10 N5 . 1.226(3) ?
O11 N6 . 1.223(3) ?
O12 N6 . 1.222(3) ?
O13 C33 . 1.258(2) ?
O14 C33 . 1.251(2) ?
O14 Dy1 2_757 2.3256(13) ?
O15 N7 . 1.224(2) ?
O16 N7 . 1.220(2) ?
O17 N8 . 1.218(3) ?
O18 N8 . 1.220(3) ?
N1 C2 . 1.328(3) ?
N1 C1 . 1.364(3) ?
N2 C11 . 1.328(3) ?
N2 C12 . 1.359(3) ?
N3 C15 . 1.472(3) ?
N4 C17 . 1.466(3) ?
N5 C22 . 1.472(3) ?
N6 C24 . 1.470(3) ?
N7 C29 . 1.473(3) ?
N8 C31 . 1.481(3) ?
C1 C5 . 1.410(3) ?
C1 C12 . 1.437(3) ?
C2 C3 . 1.398(3) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.365(3) ?
C3 H3A . 0.9300 ?
C4 C5 . 1.400(3) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.437(3) ?
C6 C7 . 1.345(4) ?
C6 H6A . 0.9300 ?
C7 C8 . 1.430(3) ?
C7 H7 . 0.9300 ?
C8 C9 . 1.404(3) ?
C8 C12 . 1.410(3) ?
C9 C10 . 1.370(3) ?
C9 H9A . 0.9300 ?
C10 C11 . 1.394(3) ?
C10 H10A . 0.9300 ?
C11 H11 . 0.9300 ?
C13 C18 . 1.386(3) ?
C13 C14 . 1.390(3) ?
C13 C19 . 1.504(3) ?
C14 C15 . 1.381(3) ?
C14 H14 . 0.9300 ?
C15 C16 . 1.384(3) ?
C16 C17 . 1.376(3) ?
C16 H16A . 0.9300 ?
C17 C18 . 1.383(3) ?
C18 H18 . 0.9300 ?
C20 C21 . 1.388(3) ?
C20 C25 . 1.390(3) ?
C20 C26 . 1.501(3) ?
C21 C22 . 1.382(3) ?
C21 H21 . 0.9300 ?
C22 C23 . 1.383(3) ?
C23 C24 . 1.379(3) ?
C23 H23 . 0.9300 ?
C24 C25 . 1.383(3) ?
C25 H25 . 0.9300 ?
C27 C32 . 1.392(3) ?
C27 C28 . 1.393(3) ?
C27 C33 . 1.510(3) ?
C28 C29 . 1.381(3) ?
C28 H28 . 0.9300 ?
C29 C30 . 1.385(3) ?
C30 C31 . 1.377(3) ?
C30 H30 . 0.9300 ?
C31 C32 . 1.385(3) ?
C32 H32 . 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O14 Dy1 O1 C19 2_757 . . . 151.62(13) ?
O7 Dy1 O1 C19 2_757 . . . 75.66(12) ?
O13 Dy1 O1 C19 . . . . 14.09(15) ?
O8 Dy1 O1 C19 . . . . -143.01(11) ?
O2 Dy1 O1 C19 . . . . -3.93(11) ?
N2 Dy1 O1 C19 . . . . -66.19(12) ?
N1 Dy1 O1 C19 . . . . -127.46(13) ?
O7 Dy1 O1 C19 . . . . 132.03(11) ?
C26 Dy1 O1 C19 . . . . 173.81(11) ?
O14 Dy1 O2 C19 2_757 . . . -25.03(13) ?
O7 Dy1 O2 C19 2_757 . . . -87.70(11) ?
O13 Dy1 O2 C19 . . . . -163.95(12) ?
O1 Dy1 O2 C19 . . . . 3.92(11) ?
O8 Dy1 O2 C19 . . . . 137.48(12) ?
N2 Dy1 O2 C19 . . . . 117.20(12) ?
N1 Dy1 O2 C19 . . . . 60.54(12) ?
O7 Dy1 O2 C19 . . . . -124.20(11) ?
C26 Dy1 O2 C19 . . . . -172.44(14) ?
O14 Dy1 O7 C26 2_757 . . . 99.42(11) ?
O7 Dy1 O7 C26 2_757 . . . 179.69(13) ?
O13 Dy1 O7 C26 . . . . -99.87(11) ?
O1 Dy1 O7 C26 . . . . 120.03(11) ?
O8 Dy1 O7 C26 . . . . -7.99(10) ?
O2 Dy1 O7 C26 . . . . -142.97(11) ?
N2 Dy1 O7 C26 . . . . -38.96(12) ?
N1 Dy1 O7 C26 . . . . 32.23(12) ?
C19 Dy1 O7 C26 . . . . 164.97(12) ?
O14 Dy1 O7 Dy1 2_757 . . 2_757 -80.26(6) ?
O7 Dy1 O7 Dy1 2_757 . . 2_757 0.0 ?
O13 Dy1 O7 Dy1 . . . 2_757 80.44(6) ?
O1 Dy1 O7 Dy1 . . . 2_757 -59.66(9) ?
O8 Dy1 O7 Dy1 . . . 2_757 172.32(8) ?
O2 Dy1 O7 Dy1 . . . 2_757 37.35(10) ?
N2 Dy1 O7 Dy1 . . . 2_757 141.36(6) ?
N1 Dy1 O7 Dy1 . . . 2_757 -147.46(5) ?
C19 Dy1 O7 Dy1 . . . 2_757 -14.72(13) ?
C26 Dy1 O7 Dy1 . . . 2_757 -179.69(13) ?
O14 Dy1 O8 C26 2_757 . . . -53.49(12) ?
O7 Dy1 O8 C26 2_757 . . . 16.95(14) ?
O13 Dy1 O8 C26 . . . . 80.52(12) ?
O1 Dy1 O8 C26 . . . . -115.11(13) ?
O2 Dy1 O8 C26 . . . . 140.91(12) ?
N2 Dy1 O8 C26 . . . . 160.86(13) ?
N1 Dy1 O8 C26 . . . . -131.10(13) ?
O7 Dy1 O8 C26 . . . . 8.14(11) ?
C19 Dy1 O8 C26 . . . . -162.75(14) ?
O14 Dy1 O13 C33 2_757 . . . -8.6(2) ?
O7 Dy1 O13 C33 2_757 . . . 45.06(18) ?
O1 Dy1 O13 C33 . . . . 109.74(18) ?
O8 Dy1 O13 C33 . . . . -84.17(18) ?
O2 Dy1 O13 C33 . . . . 124.29(18) ?
N2 Dy1 O13 C33 . . . . -162.27(19) ?
N1 Dy1 O13 C33 . . . . -128.25(17) ?
O7 Dy1 O13 C33 . . . . -32.85(17) ?
C19 Dy1 O13 C33 . . . . 116.54(18) ?
C26 Dy1 O13 C33 . . . . -58.74(18) ?
O14 Dy1 N1 C2 2_757 . . . 7.15(15) ?
O7 Dy1 N1 C2 2_757 . . . -21.6(2) ?
O13 Dy1 N1 C2 . . . . 145.80(14) ?
O1 Dy1 N1 C2 . . . . -70.76(16) ?
O8 Dy1 N1 C2 . . . . 99.30(16) ?
O2 Dy1 N1 C2 . . . . -115.25(16) ?
N2 Dy1 N1 C2 . . . . -177.03(17) ?
O7 Dy1 N1 C2 . . . . 67.58(16) ?
C19 Dy1 N1 C2 . . . . -91.89(16) ?
C26 Dy1 N1 C2 . . . . 80.80(16) ?
O14 Dy1 N1 C1 2_757 . . . -168.30(14) ?
O7 Dy1 N1 C1 2_757 . . . 162.97(12) ?
O13 Dy1 N1 C1 . . . . -29.65(17) ?
O1 Dy1 N1 C1 . . . . 113.79(14) ?
O8 Dy1 N1 C1 . . . . -76.15(14) ?
O2 Dy1 N1 C1 . . . . 69.30(14) ?
N2 Dy1 N1 C1 . . . . 7.52(13) ?
O7 Dy1 N1 C1 . . . . -107.87(13) ?
C19 Dy1 N1 C1 . . . . 92.66(14) ?
C26 Dy1 N1 C1 . . . . -94.65(14) ?
O14 Dy1 N2 C11 2_757 . . . -175.70(13) ?
O7 Dy1 N2 C11 2_757 . . . 18.05(19) ?
O13 Dy1 N2 C11 . . . . -28.27(14) ?
O1 Dy1 N2 C11 . . . . 108.70(15) ?
O8 Dy1 N2 C11 . . . . -108.59(15) ?
O2 Dy1 N2 C11 . . . . 60.17(15) ?
N1 Dy1 N2 C11 . . . . 177.62(16) ?
O7 Dy1 N2 C11 . . . . -84.71(15) ?
C19 Dy1 N2 C11 . . . . 84.11(15) ?
C26 Dy1 N2 C11 . . . . -100.55(15) ?
O14 Dy1 N2 C12 2_757 . . . -1.93(18) ?
O7 Dy1 N2 C12 2_757 . . . -168.19(12) ?
O13 Dy1 N2 C12 . . . . 145.49(14) ?
O1 Dy1 N2 C12 . . . . -77.54(14) ?
O8 Dy1 N2 C12 . . . . 65.18(14) ?
O2 Dy1 N2 C12 . . . . -126.07(14) ?
N1 Dy1 N2 C12 . . . . -8.62(13) ?
O7 Dy1 N2 C12 . . . . 89.06(14) ?
C19 Dy1 N2 C12 . . . . -102.13(14) ?
C26 Dy1 N2 C12 . . . . 73.21(14) ?
C2 N1 C1 C5 . . . . -1.3(3) ?
Dy1 N1 C1 C5 . . . . 174.49(14) ?
C2 N1 C1 C12 . . . . 177.97(18) ?
Dy1 N1 C1 C12 . . . . -6.3(2) ?
C1 N1 C2 C3 . . . . 0.7(3) ?
Dy1 N1 C2 C3 . . . . -174.77(15) ?
N1 C2 C3 C4 . . . . 0.7(3) ?
C2 C3 C4 C5 . . . . -1.5(3) ?
C3 C4 C5 C1 . . . . 0.9(3) ?
C3 C4 C5 C6 . . . . -178.8(2) ?
N1 C1 C5 C4 . . . . 0.5(3) ?
C12 C1 C5 C4 . . . . -178.73(18) ?
N1 C1 C5 C6 . . . . -179.83(19) ?
C12 C1 C5 C6 . . . . 0.9(3) ?
C4 C5 C6 C7 . . . . 178.9(2) ?
C1 C5 C6 C7 . . . . -0.7(3) ?
C5 C6 C7 C8 . . . . 0.1(4) ?
C6 C7 C8 C9 . . . . -179.0(2) ?
C6 C7 C8 C12 . . . . 0.2(3) ?
C12 C8 C9 C10 . . . . -2.2(3) ?
C7 C8 C9 C10 . . . . 177.1(2) ?
C8 C9 C10 C11 . . . . 0.9(3) ?
C12 N2 C11 C10 . . . . -2.7(3) ?
Dy1 N2 C11 C10 . . . . 171.18(15) ?
C9 C10 C11 N2 . . . . 1.7(3) ?
C11 N2 C12 C8 . . . . 1.3(3) ?
Dy1 N2 C12 C8 . . . . -172.66(14) ?
C11 N2 C12 C1 . . . . -176.93(17) ?
Dy1 N2 C12 C1 . . . . 9.1(2) ?
C9 C8 C12 N2 . . . . 1.1(3) ?
C7 C8 C12 N2 . . . . -178.17(19) ?
C9 C8 C12 C1 . . . . 179.28(18) ?
C7 C8 C12 C1 . . . . 0.0(3) ?
N1 C1 C12 N2 . . . . -1.6(3) ?
C5 C1 C12 N2 . . . . 177.65(17) ?
N1 C1 C12 C8 . . . . -179.85(18) ?
C5 C1 C12 C8 . . . . -0.6(3) ?
C18 C13 C14 C15 . . . . 0.3(3) ?
C19 C13 C14 C15 . . . . 179.34(18) ?
C13 C14 C15 C16 . . . . 0.8(3) ?
C13 C14 C15 N3 . . . . -179.69(18) ?
O4 N3 C15 C14 . . . . 179.0(2) ?
O3 N3 C15 C14 . . . . -0.8(3) ?
O4 N3 C15 C16 . . . . -1.6(3) ?
O3 N3 C15 C16 . . . . 178.6(2) ?
C14 C15 C16 C17 . . . . -1.1(3) ?
N3 C15 C16 C17 . . . . 179.44(18) ?
C15 C16 C17 C18 . . . . 0.2(3) ?
C15 C16 C17 N4 . . . . 179.58(18) ?
O6 N4 C17 C16 . . . . 153.44(19) ?
O5 N4 C17 C16 . . . . -27.0(3) ?
O6 N4 C17 C18 . . . . -27.1(3) ?
O5 N4 C17 C18 . . . . 152.43(19) ?
C16 C17 C18 C13 . . . . 0.9(3) ?
N4 C17 C18 C13 . . . . -178.48(17) ?
C14 C13 C18 C17 . . . . -1.2(3) ?
C19 C13 C18 C17 . . . . 179.82(17) ?
Dy1 O1 C19 O2 . . . . 7.4(2) ?
Dy1 O1 C19 C13 . . . . -171.36(15) ?
Dy1 O2 C19 O1 . . . . -7.11(19) ?
Dy1 O2 C19 C13 . . . . 171.61(16) ?
C18 C13 C19 O1 . . . . 2.3(3) ?
C14 C13 C19 O1 . . . . -176.74(18) ?
C18 C13 C19 O2 . . . . -176.48(18) ?
C14 C13 C19 O2 . . . . 4.5(3) ?
O14 Dy1 C19 O1 2_757 . . . -27.75(12) ?
O7 Dy1 C19 O1 2_757 . . . -100.33(12) ?
O13 Dy1 C19 O1 . . . . -169.84(11) ?
O8 Dy1 C19 O1 . . . . 79.41(19) ?
O2 Dy1 C19 O1 . . . . 173.01(19) ?
N2 Dy1 C19 O1 . . . . 114.64(12) ?
N1 Dy1 C19 O1 . . . . 49.92(12) ?
O7 Dy1 C19 O1 . . . . -85.92(15) ?
O14 Dy1 C19 O2 2_757 . . . 159.24(11) ?
O7 Dy1 C19 O2 2_757 . . . 86.66(11) ?
O13 Dy1 C19 O2 . . . . 17.15(12) ?
O1 Dy1 C19 O2 . . . . -173.01(19) ?
O8 Dy1 C19 O2 . . . . -93.60(18) ?
N2 Dy1 C19 O2 . . . . -58.36(11) ?
N1 Dy1 C19 O2 . . . . -123.08(11) ?
O7 Dy1 C19 O2 . . . . 101.07(14) ?
C25 C20 C21 C22 . . . . -0.5(3) ?
C26 C20 C21 C22 . . . . -175.35(18) ?
C20 C21 C22 C23 . . . . 3.1(3) ?
C20 C21 C22 N5 . . . . -176.46(18) ?
O9 N5 C22 C21 . . . . 2.3(3) ?
O10 N5 C22 C21 . . . . -179.54(19) ?
O9 N5 C22 C23 . . . . -177.3(2) ?
O10 N5 C22 C23 . . . . 0.9(3) ?
C21 C22 C23 C24 . . . . -2.8(3) ?
N5 C22 C23 C24 . . . . 176.79(19) ?
C22 C23 C24 C25 . . . . -0.2(3) ?
C22 C23 C24 N6 . . . . 178.21(19) ?
O12 N6 C24 C23 . . . . 162.5(2) ?
O11 N6 C24 C23 . . . . -19.1(3) ?
O12 N6 C24 C25 . . . . -19.1(3) ?
O11 N6 C24 C25 . . . . 159.4(2) ?
C23 C24 C25 C20 . . . . 2.6(3) ?
N6 C24 C25 C20 . . . . -175.74(18) ?
C21 C20 C25 C24 . . . . -2.3(3) ?
C26 C20 C25 C24 . . . . 172.53(18) ?
Dy1 O8 C26 O7 . . . . -16.4(2) ?
Dy1 O8 C26 C20 . . . . 160.48(14) ?
Dy1 O7 C26 O8 2_757 . . . -167.3(5) ?
Dy1 O7 C26 O8 . . . . 14.28(18) ?
Dy1 O7 C26 C20 2_757 . . . 15.9(8) ?
Dy1 O7 C26 C20 . . . . -162.55(16) ?
Dy1 O7 C26 Dy1 2_757 . . . 178.4(7) ?
C21 C20 C26 O8 . . . . 40.1(3) ?
C25 C20 C26 O8 . . . . -134.8(2) ?
C21 C20 C26 O7 . . . . -142.91(19) ?
C25 C20 C26 O7 . . . . 42.2(3) ?
C21 C20 C26 Dy1 . . . . 99.9(4) ?
C25 C20 C26 Dy1 . . . . -74.9(5) ?
O14 Dy1 C26 O8 2_757 . . . 123.04(12) ?
O7 Dy1 C26 O8 2_757 . . . -165.68(12) ?
O13 Dy1 C26 O8 . . . . -93.42(12) ?
O1 Dy1 C26 O8 . . . . 100.63(14) ?
O2 Dy1 C26 O8 . . . . -84.67(19) ?
N2 Dy1 C26 O8 . . . . -18.82(13) ?
N1 Dy1 C26 O8 . . . . 45.05(12) ?
O7 Dy1 C26 O8 . . . . -165.38(19) ?
O14 Dy1 C26 O7 2_757 . . . -71.58(11) ?
O7 Dy1 C26 O7 2_757 . . . -0.30(13) ?
O13 Dy1 C26 O7 . . . . 71.95(11) ?
O1 Dy1 C26 O7 . . . . -93.99(13) ?
O8 Dy1 C26 O7 . . . . 165.38(19) ?
O2 Dy1 C26 O7 . . . . 80.71(18) ?
N2 Dy1 C26 O7 . . . . 146.55(11) ?
N1 Dy1 C26 O7 . . . . -149.57(11) ?
O14 Dy1 C26 C20 2_757 . . . 53.0(4) ?
O7 Dy1 C26 C20 2_757 . . . 124.3(4) ?
O13 Dy1 C26 C20 . . . . -163.5(4) ?
O1 Dy1 C26 C20 . . . . 30.6(5) ?
O8 Dy1 C26 C20 . . . . -70.0(4) ?
O2 Dy1 C26 C20 . . . . -154.7(4) ?
N2 Dy1 C26 C20 . . . . -88.9(4) ?
N1 Dy1 C26 C20 . . . . -25.0(4) ?
O7 Dy1 C26 C20 . . . . 124.6(5) ?
C32 C27 C28 C29 . . . . -1.7(3) ?
C33 C27 C28 C29 . . . . -179.22(18) ?
C27 C28 C29 C30 . . . . 0.9(3) ?
C27 C28 C29 N7 . . . . 178.08(18) ?
O16 N7 C29 C28 . . . . -178.27(19) ?
O15 N7 C29 C28 . . . . 0.1(3) ?
O16 N7 C29 C30 . . . . -0.9(3) ?
O15 N7 C29 C30 . . . . 177.42(19) ?
C28 C29 C30 C31 . . . . 0.0(3) ?
N7 C29 C30 C31 . . . . -177.21(18) ?
C29 C30 C31 C32 . . . . -0.1(3) ?
C29 C30 C31 N8 . . . . 179.07(18) ?
O17 N8 C31 C30 . . . . 8.0(3) ?
O18 N8 C31 C30 . . . . -172.3(2) ?
O17 N8 C31 C32 . . . . -172.78(19) ?
O18 N8 C31 C32 . . . . 6.9(3) ?
C30 C31 C32 C27 . . . . -0.7(3) ?
N8 C31 C32 C27 . . . . -179.90(18) ?
C28 C27 C32 C31 . . . . 1.6(3) ?
C33 C27 C32 C31 . . . . 179.17(18) ?
Dy1 O14 C33 O13 2_757 . . . 50.0(3) ?
Dy1 O14 C33 C27 2_757 . . . -128.83(16) ?
Dy1 O13 C33 O14 . . . . -27.4(3) ?
Dy1 O13 C33 C27 . . . . 151.46(13) ?
C32 C27 C33 O14 . . . . 9.9(3) ?
C28 C27 C33 O14 . . . . -172.54(18) ?
C32 C27 C33 O13 . . . . -169.07(18) ?
C28 C27 C33 O13 . . . . 8.5(3) ?
