#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:47:38 +0100 (Fri 25 de Mar de 2016) $
#$Revision: 179936 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/31/7023138.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_7023138
loop_
_publ_author_name
'Tian, Jumei'
'Li, Bo'
'Zhang, Xiaoying'
'Li, Xiaolei'
'Li, Xiaoliang'
'Zhang, Jingping'
_publ_section_title
;
 Three novel 1D lanthanide-carboxylate polymeric complexes: syntheses,
 crystal structures and magnetic analyses.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8504
_journal_page_last               8511
_journal_paper_doi               10.1039/c3dt50782c
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C25 H24 Dy N3 O14'
_chemical_formula_weight         752.97
_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                118.378(3)
_cell_angle_beta                 97.249(4)
_cell_angle_gamma                99.837(4)
_cell_formula_units_Z            2
_cell_length_a                   9.798(3)
_cell_length_b                   12.935(4)
_cell_length_c                   13.396(4)
_cell_measurement_reflns_used    6079
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.75
_cell_measurement_theta_min      1.78
_cell_volume                     1429.1(8)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       'ω scan'
_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  0.0297
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8538
_diffrn_reflns_theta_full        26.75
_diffrn_reflns_theta_max         26.75
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    2.689
_exptl_absorpt_correction_T_max  0.511
_exptl_absorpt_correction_T_min  0.463
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.750
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             746
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.647
_refine_diff_density_min         -2.072
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         6079
_refine_ls_number_restraints     656
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0389
_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)+(0.0542P)²+2.0023P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1012
_refine_ls_wR_factor_ref         0.1055
_reflns_number_gt                5381
_reflns_number_total             6079
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt50782c.txt
_cod_data_source_block           3
_cod_original_cell_volume        1429.1(7)
_cod_database_code               7023138
#BEGIN Tags that were not found in dictionaries:
_diffrn_reflns_av_unetl/neti     0.0567
#END Tags that were not found in dictionaries
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
Dy1 Dy 0.247282(19) 0.495594(18) 0.480341(17) 0.02996(9) Uani 1 1 d . . .
O1 O 0.3143(11) -0.1161(7) 0.3796(8) 0.147(4) Uani 1 1 d . . .
O2 O 0.3916(7) -0.0975(6) 0.5452(8) 0.127(3) Uani 1 1 d . . .
O3 O 0.2781(4) 0.2988(3) 0.4517(3) 0.0386(7) Uani 1 1 d . A .
O4 O 0.1383(4) 0.3808(3) 0.5669(3) 0.0380(7) Uani 1 1 d . A .
O5 O 0.1642(9) 0.4734(13) 0.8943(9) 0.214(7) Uani 1 1 d . . .
O6 O 0.2032(10) 0.6356(13) 1.0483(8) 0.220(7) Uani 1 1 d . . .
O7 O 0.4353(4) 0.5326(3) 0.6232(3) 0.0420(8) Uani 1 1 d . A .
O8 O 0.6686(4) 0.5768(4) 0.6867(3) 0.0512(9) Uani 1 1 d . . .
O1W O 0.4228(4) 0.6751(3) 0.5219(4) 0.0545(10) Uani 1 1 d . A .
H3W H 0.5071 0.6936 0.5218 0.082 Uiso 1 1 d R . .
H4W H 0.4054 0.7287 0.5102 0.082 Uiso 1 1 d R . .
N1 N 0.3229(7) -0.0716(5) 0.4807(8) 0.081(2) Uani 1 1 d . . .
N2 N 0.2397(8) 0.5669(12) 0.9666(7) 0.130(4) Uani 1 1 d . . .
C1 C 0.1600(9) -0.0750(7) 0.6509(7) 0.078(2) Uani 1 1 d . . .
H1A H 0.1448 -0.1539 0.5832 0.117 Uiso 1 1 calc R . .
H1B H 0.0809 -0.0741 0.6866 0.117 Uiso 1 1 calc R . .
H1C H 0.2461 -0.0573 0.7058 0.117 Uiso 1 1 calc R . .
C2 C 0.2553(6) 0.1073(4) 0.5002(5) 0.0421(11) Uani 1 1 d . A .
H2A H 0.3038 0.1021 0.4434 0.050 Uiso 1 1 calc R . .
C3 C 0.2470(6) 0.0225(5) 0.5358(5) 0.0489(13) Uani 1 1 d . . .
C4 C 0.1732(7) 0.0201(5) 0.6152(5) 0.0498(13) Uani 1 1 d . . .
C5 C 0.1043(7) 0.1128(5) 0.6619(5) 0.0520(14) Uani 1 1 d . . .
H5A H 0.0509 0.1149 0.7152 0.062 Uiso 1 1 calc R . .
C6 C 0.1131(6) 0.2011(5) 0.6315(5) 0.0470(12) Uani 1 1 d . A .
H6A H 0.0670 0.2621 0.6654 0.056 Uiso 1 1 calc R . .
C7 C 0.1893(5) 0.2003(4) 0.5513(4) 0.0368(10) Uani 1 1 d . . .
C8 C 0.2022(5) 0.2984(4) 0.5208(4) 0.0343(10) Uani 1 1 d . A .
C9 C 0.4891(12) 0.7014(13) 1.1747(7) 0.148(6) Uani 1 1 d . . .
H9A H 0.4064 0.6480 1.1728 0.221 Uiso 1 1 calc R . .
H9B H 0.4817 0.7838 1.2150 0.221 Uiso 1 1 calc R . .
H9C H 0.5731 0.6953 1.2147 0.221 Uiso 1 1 calc R . .
C10 C 0.4988(9) 0.6649(12) 1.0496(6) 0.114(4) Uani 1 1 d . . .
C11 C 0.3844(8) 0.6018(10) 0.9527(6) 0.093(3) Uani 1 1 d . . .
C12 C 0.3950(6) 0.5698(7) 0.8399(5) 0.068(2) Uani 1 1 d . . .
H12A H 0.3147 0.5278 0.7778 0.082 Uiso 1 1 calc R . .
C13 C 0.5277(6) 0.6016(7) 0.8220(5) 0.0628(18) Uani 1 1 d . A .
C14 C 0.6444(8) 0.6648(11) 0.9162(6) 0.103(4) Uani 1 1 d . . .
H14A H 0.7337 0.6871 0.9045 0.124 Uiso 1 1 calc R . .
C15 C 0.6307(9) 0.6954(13) 1.0268(7) 0.132(5) Uani 1 1 d . . .
H15A H 0.7114 0.7376 1.0885 0.159 Uiso 1 1 calc R . .
C16 C 0.5443(5) 0.5687(5) 0.7019(4) 0.0380(10) Uani 1 1 d . . .
C17 C 0.4098(18) 0.9901(18) 1.1702(11) 0.167(8) Uani 0.723(5) 1 d PU A 1
H17A H 0.5085 0.9926 1.1713 0.251 Uiso 0.723(5) 1 calc PR A 1
H17B H 0.3793 0.9579 1.2176 0.251 Uiso 0.723(5) 1 calc PR A 1
H17C H 0.3978 1.0709 1.2005 0.251 Uiso 0.723(5) 1 calc PR A 1
C18 C 0.0959(5) 0.7997(6) 0.8989(5) 0.070(3) Uani 0.723(5) 1 d PGU A 1
H18A H -0.0034 0.7773 0.8800 0.084 Uiso 0.723(5) 1 calc PR A 1
C19 C 0.1708(7) 0.8739(7) 1.0150(4) 0.094(4) Uani 0.723(5) 1 d PGDU A 1
C20 C 0.3191(7) 0.9074(8) 1.0433(4) 0.100(4) Uani 0.723(5) 1 d PGU A 1
C21 C 0.3924(5) 0.8668(7) 0.9554(5) 0.085(3) Uani 0.723(5) 1 d PGU A 1
H21A H 0.4916 0.8892 0.9743 0.102 Uiso 0.723(5) 1 calc PR A 1
C22 C 0.3174(5) 0.7926(6) 0.8393(4) 0.061(2) Uani 0.723(5) 1 d PGU A 1
H22A H 0.3665 0.7654 0.7805 0.073 Uiso 0.723(5) 1 calc PR A 1
C23 C 0.1691(5) 0.7591(6) 0.8110(3) 0.0469(19) Uani 0.723(5) 1 d PGDU A 1
C24 C 0.088(2) 0.6726(13) 0.6871(7) 0.027(2) Uani 0.723(5) 1 d PDU A 1
N3 N 0.0875(13) 0.9091(14) 1.0987(7) 0.160(8) Uani 0.723(5) 1 d PD A 1
O9 O 0.1385(16) 0.9819(17) 1.1976(9) 0.219(8) Uani 0.723(5) 1 d PDU A 1
O10 O -0.0374(15) 0.8765(15) 1.0700(10) 0.202(7) Uani 0.723(5) 1 d PDU A 1
O11 O 0.1552(7) 0.6284(6) 0.6096(6) 0.0439(14) Uani 0.723(5) 1 d PU A 1
O12 O -0.0461(8) 0.6471(6) 0.6654(6) 0.0458(16) Uani 0.723(5) 1 d PU . 1
C17B C 0.149(5) 1.057(3) 1.166(3) 0.104(10) Uani 0.277(5) 1 d PU A 2
H17D H 0.2489 1.0902 1.2027 0.157 Uiso 0.277(5) 1 calc PR A 2
H17E H 0.1017 1.0275 1.2100 0.157 Uiso 0.277(5) 1 calc PR A 2
H17F H 0.1092 1.1189 1.1640 0.157 Uiso 0.277(5) 1 calc PR A 2
C18B C -0.0172(12) 0.7950(13) 0.8503(11) 0.051(4) Uani 0.277(5) 1 d PGU A 2
H18B H -0.1065 0.7512 0.7992 0.061 Uiso 0.277(5) 1 calc PR A 2
C19B C -0.0063(14) 0.8853(14) 0.9644(12) 0.064(5) Uani 0.277(5) 1 d PGDU A 2
C20B C 0.1271(17) 0.9507(14) 1.0407(10) 0.068(5) Uani 0.277(5) 1 d PGU A 2
C21B C 0.2496(14) 0.9258(16) 1.0029(12) 0.077(6) Uani 0.277(5) 1 d PGU A 2
H21B H 0.3388 0.9696 1.0539 0.093 Uiso 0.277(5) 1 calc PR A 2
C22B C 0.2387(13) 0.8355(16) 0.8887(13) 0.069(5) Uani 0.277(5) 1 d PGU A 2
H22B H 0.3207 0.8188 0.8634 0.082 Uiso 0.277(5) 1 calc PR A 2
C23B C 0.1053(15) 0.7701(14) 0.8124(10) 0.052(5) Uani 0.277(5) 1 d PGDU A 2
C24B C 0.088(9) 0.670(5) 0.690(2) 0.053(9) Uani 0.277(5) 1 d PDU A 2
N3B N -0.135(2) 0.902(2) 1.0012(18) 0.073(6) Uani 0.277(5) 1 d PDU A 2
O9B O -0.145(3) 0.927(4) 1.0970(18) 0.187(10) Uani 0.277(5) 1 d PDU A 2
O10B O -0.237(3) 0.882(3) 0.931(2) 0.170(11) Uani 0.277(5) 1 d PDU A 2
O11B O 0.1993(17) 0.6530(16) 0.6546(14) 0.037(3) Uani 0.277(5) 1 d PU A 2
O12B O -0.031(2) 0.6122(18) 0.6326(17) 0.043(3) Uani 0.277(5) 1 d PU . 2
O13 O 0.1388(4) 0.6045(4) 0.3962(4) 0.0539(11) Uani 1 1 d . A .
H13 H 0.070(8) 0.617(6) 0.414(6) 0.065 Uiso 1 1 d . . .
C25 C 0.1330(12) 0.5759(12) 0.2692(11) 0.131(4) Uani 1 1 d . . .
H25A H 0.1237 0.6458 0.2637 0.196 Uiso 1 1 calc R A .
H25B H 0.0526 0.5080 0.2169 0.196 Uiso 1 1 calc R . .
H25C H 0.2192 0.5561 0.2483 0.196 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'
H H 0.0000 0.0000 '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'
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'
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
O11 Dy1 O12B 90.3(5) . 2_566
O11 Dy1 O7 91.5(2) . .
O12B Dy1 O7 149.9(7) 2_566 .
O11 Dy1 O8 151.3(2) . 2_666
O12B Dy1 O8 87.7(5) 2_566 2_666
O7 Dy1 O8 104.35(13) . 2_666
O11 Dy1 O12 103.0(2) . 2_566
O12B Dy1 O12 12.7(4) 2_566 2_566
O7 Dy1 O12 146.5(2) . 2_566
O8 Dy1 O12 76.8(2) 2_666 2_566
O11 Dy1 O1W 83.8(2) . .
O12B Dy1 O1W 137.8(6) 2_566 .
O7 Dy1 O1W 72.15(14) . .
O8 Dy1 O1W 78.67(15) 2_666 .
O12 Dy1 O1W 138.6(2) 2_566 .
O11 Dy1 O11B 13.7(3) . .
O12B Dy1 O11B 102.9(6) 2_566 .
O7 Dy1 O11B 77.9(4) . .
O8 Dy1 O11B 154.5(5) 2_666 .
O12 Dy1 O11B 115.5(4) 2_566 .
O1W Dy1 O11B 78.0(5) . .
O11 Dy1 O3 130.0(2) . .
O12B Dy1 O3 84.6(6) 2_566 .
O7 Dy1 O3 71.40(13) . .
O8 Dy1 O3 78.35(13) 2_666 .
O12 Dy1 O3 76.2(2) 2_566 .
O1W Dy1 O3 129.89(12) . .
O11B Dy1 O3 125.1(5) . .
O11 Dy1 O4 77.8(2) . .
O12B Dy1 O4 73.0(6) 2_566 .
O7 Dy1 O4 78.03(13) . .
O8 Dy1 O4 128.40(14) 2_666 .
O12 Dy1 O4 75.9(2) 2_566 .
O1W Dy1 O4 144.36(15) . .
O11B Dy1 O4 77.0(5) . .
O3 Dy1 O4 53.06(10) . .
O11 Dy1 O13 70.5(2) . .
O12B Dy1 O13 68.4(6) 2_566 .
O7 Dy1 O13 139.65(15) . .
O8 Dy1 O13 82.21(15) 2_666 .
O12 Dy1 O13 73.8(2) 2_566 .
O1W Dy1 O13 70.27(14) . .
O11B Dy1 O13 80.4(4) . .
O3 Dy1 O13 147.26(15) . .
O4 Dy1 O13 129.05(12) . .
O11 Dy1 C8 103.9(2) . .
O12B Dy1 C8 78.7(6) 2_566 .
O7 Dy1 C8 71.78(14) . .
O8 Dy1 C8 103.81(14) 2_666 .
O12 Dy1 C8 75.5(2) 2_566 .
O1W Dy1 C8 143.27(14) . .
O11B Dy1 C8 101.0(5) . .
O3 Dy1 C8 26.46(12) . .
O4 Dy1 C8 26.65(12) . .
O13 Dy1 C8 146.34(14) . .
C8 O3 Dy1 92.9(3) . .
C8 O4 Dy1 92.6(3) . .
C16 O7 Dy1 170.8(4) . .
C16 O8 Dy1 131.8(3) . 2_666
Dy1 O1W H3W 137.5 . .
Dy1 O1W H4W 124.8 . .
H3W O1W H4W 92.6 . .
O1 N1 O2 124.8(7) . .
O1 N1 C3 118.4(8) . .
O2 N1 C3 116.7(8) . .
O5 N2 O6 122.4(9) . .
O5 N2 C11 118.1(9) . .
O6 N2 C11 119.5(10) . .
C4 C1 H1A 109.5 . .
C4 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C4 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C3 C2 C7 118.4(5) . .
C3 C2 H2A 120.8 . .
C7 C2 H2A 120.8 . .
C4 C3 C2 124.8(5) . .
C4 C3 N1 119.6(6) . .
C2 C3 N1 115.7(6) . .
C3 C4 C5 115.1(5) . .
C3 C4 C1 124.7(6) . .
C5 C4 C1 120.1(6) . .
C6 C5 C4 122.0(6) . .
C6 C5 H5A 119.0 . .
C4 C5 H5A 119.0 . .
C5 C6 C7 120.9(5) . .
C5 C6 H6A 119.6 . .
C7 C6 H6A 119.6 . .
C6 C7 C2 118.7(5) . .
C6 C7 C8 120.8(4) . .
C2 C7 C8 120.5(5) . .
O3 C8 O4 121.3(4) . .
O3 C8 C7 119.5(4) . .
O4 C8 C7 119.2(4) . .
O3 C8 Dy1 60.6(2) . .
O4 C8 Dy1 60.8(2) . .
C7 C8 Dy1 175.0(3) . .
C10 C9 H9A 109.5 . .
C10 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C10 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C11 C10 C15 115.2(6) . .
C11 C10 C9 124.9(8) . .
C15 C10 C9 119.9(8) . .
C10 C11 C12 124.2(7) . .
C10 C11 N2 119.9(6) . .
C12 C11 N2 115.9(7) . .
C13 C12 C11 118.4(6) . .
C13 C12 H12A 120.8 . .
C11 C12 H12A 120.8 . .
C14 C13 C12 119.3(6) . .
C14 C13 C16 120.5(5) . .
C12 C13 C16 120.2(5) . .
C15 C14 C13 121.1(7) . .
C15 C14 H14A 119.5 . .
C13 C14 H14A 119.5 . .
C14 C15 C10 121.9(7) . .
C14 C15 H15A 119.0 . .
C10 C15 H15A 119.0 . .
O7 C16 O8 124.2(4) . .
O7 C16 C13 118.6(4) . .
O8 C16 C13 117.2(4) . .
C19 C18 C23 120.0 . .
C19 C18 H18A 120.0 . .
C23 C18 H18A 120.0 . .
C20 C19 C18 120.0 . .
C20 C19 N3 123.9(6) . .
C18 C19 N3 116.1(6) . .
C19 C20 C21 120.0 . .
C19 C20 C17 123.0(8) . .
C21 C20 C17 117.0(8) . .
C22 C21 C20 120.0 . .
C22 C21 H21A 120.0 . .
C20 C21 H21A 120.0 . .
C23 C22 C21 120.0 . .
C23 C22 H22A 120.0 . .
C21 C22 H22A 120.0 . .
C22 C23 C18 120.0 . .
C22 C23 C24 120.3(9) . .
C18 C23 C24 119.6(10) . .
O12 C24 O11 122.9(9) . .
O12 C24 C23 118.0(11) . .
O11 C24 C23 119.2(16) . .
O10 N3 O9 116.7(14) . .
O10 N3 C19 121.0(8) . .
O9 N3 C19 121.8(11) . .
C24 O11 Dy1 159.9(10) . .
C24 O12 Dy1 140.9(5) . 2_566
C20B C17B H17D 109.5 . .
C20B C17B H17E 109.5 . .
H17D C17B H17E 109.5 . .
C20B C17B H17F 109.5 . .
H17D C17B H17F 109.5 . .
H17E C17B H17F 109.5 . .
C19B C18B C23B 120.0 . .
C19B C18B H18B 120.0 . .
C23B C18B H18B 120.0 . .
C20B C19B C18B 120.0 . .
C20B C19B N3B 122.1(13) . .
C18B C19B N3B 117.8(13) . .
C19B C20B C21B 120.0 . .
C19B C20B C17B 123(2) . .
C21B C20B C17B 117(2) . .
C20B C21B C22B 120.0 . .
C20B C21B H21B 120.0 . .
C22B C21B H21B 120.0 . .
C23B C22B C21B 120.0 . .
C23B C22B H22B 120.0 . .
C21B C22B H22B 120.0 . .
C22B C23B C18B 120.0 . .
C22B C23B C24B 122(3) . .
C18B C23B C24B 118(3) . .
O12B C24B O11B 124.9(16) . .
O12B C24B C23B 118(5) . .
O11B C24B C23B 117(5) . .
O9B N3B O10B 120(2) . .
O9B N3B C19B 122(2) . .
O10B N3B C19B 117.8(18) . .
C24B O11B Dy1 134(2) . .
C24B O12B Dy1 177(3) . 2_566
C25 O13 Dy1 123.4(4) . .
C25 O13 H13 112(6) . .
Dy1 O13 H13 113(6) . .
O13 C25 H25A 109.5 . .
O13 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
O13 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy1 O11 2.204(6) .
Dy1 O12B 2.21(2) 2_566
Dy1 O7 2.286(3) .
Dy1 O8 2.302(3) 2_666
Dy1 O12 2.338(7) 2_566
Dy1 O1W 2.413(4) .
Dy1 O11B 2.429(16) .
Dy1 O3 2.466(3) .
Dy1 O4 2.469(3) .
Dy1 O13 2.470(4) .
Dy1 C8 2.826(5) .
O1 N1 1.177(11) .
O2 N1 1.232(10) .
O3 C8 1.261(6) .
O4 C8 1.269(5) .
O5 N2 1.161(13) .
O6 N2 1.183(12) .
O7 C16 1.244(6) .
O8 C16 1.255(6) .
O8 Dy1 2.302(3) 2_666
O1W H3W 0.8200 .
O1W H4W 0.8200 .
N1 C3 1.475(7) .
N2 C11 1.475(10) .
C1 C4 1.510(8) .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C2 C3 1.384(8) .
C2 C7 1.388(7) .
C2 H2A 0.9300 .
C3 C4 1.368(9) .
C4 C5 1.398(9) .
C5 C6 1.378(8) .
C5 H5A 0.9300 .
C6 C7 1.380(7) .
C6 H6A 0.9300 .
C7 C8 1.498(7) .
C9 C10 1.530(10) .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 C11 1.386(11) .
C10 C15 1.400(11) .
C11 C12 1.387(9) .
C12 C13 1.381(8) .
C12 H12A 0.9300 .
C13 C14 1.380(9) .
C13 C16 1.495(7) .
C14 C15 1.371(10) .
C14 H14A 0.9300 .
C15 H15A 0.9300 .
C17 C20 1.546(13) .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 C19 1.3900 .
C18 C23 1.3900 .
C18 H18A 0.9300 .
C19 C20 1.3900 .
C19 N3 1.416(12) .
C20 C21 1.3900 .
C21 C22 1.3900 .
C21 H21A 0.9300 .
C22 C23 1.3900 .
C22 H22A 0.9300 .
C23 C24 1.497(10) .
C24 O12 1.26(2) .
C24 O11 1.256(18) .
N3 O10 1.173(11) .
N3 O9 1.174(10) .
O12 Dy1 2.338(7) 2_566
C17B C20B 1.54(3) .
C17B H17D 0.9600 .
C17B H17E 0.9600 .
C17B H17F 0.9600 .
C18B C19B 1.3900 .
C18B C23B 1.3900 .
C18B H18B 0.9300 .
C19B C20B 1.3900 .
C19B N3B 1.427(14) .
C20B C21B 1.3900 .
C21B C22B 1.3900 .
C21B H21B 0.9300 .
C22B C23B 1.3900 .
C22B H22B 0.9300 .
C23B C24B 1.495(12) .
C24B O12B 1.20(7) .
C24B O11B 1.25(8) .
N3B O9B 1.182(12) .
N3B O10B 1.181(12) .
O12B Dy1 2.21(2) 2_566
O13 C25 1.552(12) .
O13 H13 0.75(7) .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H3W O3 0.82 2.07 2.848(5) 159.1 2_666
O1W H4W O2 0.82 2.10 2.881(7) 159.4 1_565
O13 H13 O4 0.75(7) 2.10(7) 2.842(5) 169(7) 2_566
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
O11 Dy1 O3 C8 10.6(4) . .
O12B Dy1 O3 C8 -75.3(6) 2_566 .
O7 Dy1 O3 C8 86.3(3) . .
O8 Dy1 O3 C8 -164.0(3) 2_666 .
O12 Dy1 O3 C8 -85.0(3) 2_566 .
O1W Dy1 O3 C8 131.7(3) . .
O11B Dy1 O3 C8 26.8(6) . .
O4 Dy1 O3 C8 -2.5(3) . .
O13 Dy1 O3 C8 -109.2(3) . .
O11 Dy1 O4 C8 -167.3(3) . .
O12B Dy1 O4 C8 98.6(5) 2_566 .
O7 Dy1 O4 C8 -73.1(3) . .
O8 Dy1 O4 C8 25.8(3) 2_666 .
O12 Dy1 O4 C8 85.7(3) 2_566 .
O1W Dy1 O4 C8 -106.7(3) . .
O11B Dy1 O4 C8 -153.3(5) . .
O3 Dy1 O4 C8 2.5(3) . .
O13 Dy1 O4 C8 140.6(3) . .
O11 Dy1 O7 C16 -72(2) . .
O12B Dy1 O7 C16 -165(2) 2_566 .
O8 Dy1 O7 C16 84(2) 2_666 .
O12 Dy1 O7 C16 171(2) 2_566 .
O1W Dy1 O7 C16 11(2) . .
O11B Dy1 O7 C16 -70(2) . .
O3 Dy1 O7 C16 156(2) . .
O4 Dy1 O7 C16 -149(2) . .
O13 Dy1 O7 C16 -11(2) . .
C8 Dy1 O7 C16 -176(2) . .
C7 C2 C3 C4 2.8(9) . .
C7 C2 C3 N1 -178.2(5) . .
O1 N1 C3 C4 136.6(8) . .
O2 N1 C3 C4 -43.5(9) . .
O1 N1 C3 C2 -42.4(10) . .
O2 N1 C3 C2 137.4(7) . .
C2 C3 C4 C5 -0.7(9) . .
N1 C3 C4 C5 -179.7(6) . .
C2 C3 C4 C1 177.8(6) . .
N1 C3 C4 C1 -1.2(10) . .
C3 C4 C5 C6 -1.2(9) . .
C1 C4 C5 C6 -179.8(6) . .
C4 C5 C6 C7 1.0(9) . .
C5 C6 C7 C2 1.1(9) . .
C5 C6 C7 C8 -178.3(5) . .
C3 C2 C7 C6 -2.9(8) . .
C3 C2 C7 C8 176.5(5) . .
Dy1 O3 C8 O4 4.5(5) . .
Dy1 O3 C8 C7 -174.2(4) . .
Dy1 O4 C8 O3 -4.5(5) . .
Dy1 O4 C8 C7 174.2(4) . .
C6 C7 C8 O3 176.6(5) . .
C2 C7 C8 O3 -2.8(7) . .
C6 C7 C8 O4 -2.2(7) . .
C2 C7 C8 O4 178.5(5) . .
C6 C7 C8 Dy1 86(4) . .
C2 C7 C8 Dy1 -93(4) . .
O11 Dy1 C8 O3 -171.7(3) . .
O12B Dy1 C8 O3 100.9(5) 2_566 .
O7 Dy1 C8 O3 -84.7(3) . .
O8 Dy1 C8 O3 16.1(3) 2_666 .
O12 Dy1 C8 O3 88.2(3) 2_566 .
O1W Dy1 C8 O3 -73.4(4) . .
O11B Dy1 C8 O3 -158.0(5) . .
O4 Dy1 C8 O3 175.6(5) . .
O13 Dy1 C8 O3 112.9(3) . .
O11 Dy1 C8 O4 12.8(3) . .
O12B Dy1 C8 O4 -74.7(5) 2_566 .
O7 Dy1 C8 O4 99.7(3) . .
O8 Dy1 C8 O4 -159.4(3) 2_666 .
O12 Dy1 C8 O4 -87.3(3) 2_566 .
O1W Dy1 C8 O4 111.1(3) . .
O11B Dy1 C8 O4 26.5(5) . .
O3 Dy1 C8 O4 -175.6(5) . .
O13 Dy1 C8 O4 -62.7(4) . .
O11 Dy1 C8 C7 -79(4) . .
O12B Dy1 C8 C7 -166(4) 2_566 .
O7 Dy1 C8 C7 8(4) . .
O8 Dy1 C8 C7 109(4) 2_666 .
O12 Dy1 C8 C7 -179(100) 2_566 .
O1W Dy1 C8 C7 20(4) . .
O11B Dy1 C8 C7 -65(4) . .
O3 Dy1 C8 C7 93(4) . .
O4 Dy1 C8 C7 -91(4) . .
O13 Dy1 C8 C7 -154(4) . .
C15 C10 C11 C12 0(2) . .
C9 C10 C11 C12 179.8(12) . .
C15 C10 C11 N2 -178.9(12) . .
C9 C10 C11 N2 1(2) . .
O5 N2 C11 C10 -142.9(15) . .
O6 N2 C11 C10 39.3(19) . .
O5 N2 C11 C12 38.4(18) . .
O6 N2 C11 C12 -139.5(12) . .
C10 C11 C12 C13 0.5(17) . .
N2 C11 C12 C13 179.2(9) . .
C11 C12 C13 C14 -0.6(14) . .
C11 C12 C13 C16 179.8(8) . .
C12 C13 C14 C15 0.6(17) . .
C16 C13 C14 C15 -179.9(11) . .
C13 C14 C15 C10 0(2) . .
C11 C10 C15 C14 0(2) . .
C9 C10 C15 C14 -179.9(13) . .
Dy1 O7 C16 O8 -72(2) . .
Dy1 O7 C16 C13 110(2) . .
Dy1 O8 C16 O7 -12.2(8) 2_666 .
Dy1 O8 C16 C13 166.1(4) 2_666 .
C14 C13 C16 O7 -166.7(8) . .
C12 C13 C16 O7 12.8(10) . .
C14 C13 C16 O8 14.9(11) . .
C12 C13 C16 O8 -165.5(7) . .
C23 C18 C19 C20 0.0 . .
C23 C18 C19 N3 -178.9(11) . .
C18 C19 C20 C21 0.0 . .
N3 C19 C20 C21 178.8(12) . .
C18 C19 C20 C17 179.7(13) . .
N3 C19 C20 C17 -1.4(15) . .
C19 C20 C21 C22 0.0 . .
C17 C20 C21 C22 -179.7(12) . .
C20 C21 C22 C23 0.0 . .
C21 C22 C23 C18 0.0 . .
C21 C22 C23 C24 -175.9(10) . .
C19 C18 C23 C22 0.0 . .
C19 C18 C23 C24 175.9(10) . .
C22 C23 C24 O12 -178.4(11) . .
C18 C23 C24 O12 5.7(18) . .
C22 C23 C24 O11 1.8(19) . .
C18 C23 C24 O11 -174.1(11) . .
C20 C19 N3 O10 -178.7(16) . .
C18 C19 N3 O10 0(2) . .
C20 C19 N3 O9 10(3) . .
C18 C19 N3 O9 -171.6(19) . .
O12 C24 O11 Dy1 -75(3) . .
C23 C24 O11 Dy1 104(3) . .
O12B Dy1 O11 C24 69(3) 2_566 .
O7 Dy1 O11 C24 -81(2) . .
O8 Dy1 O11 C24 155(2) 2_666 .
O12 Dy1 O11 C24 68(2) 2_566 .
O1W Dy1 O11 C24 -153(2) . .
O11B Dy1 O11 C24 -89(4) . .
O3 Dy1 O11 C24 -14(3) . .
O4 Dy1 O11 C24 -4(2) . .
O13 Dy1 O11 C24 136(2) . .
C8 Dy1 O11 C24 -10(2) . .
O11 C24 O12 Dy1 16(3) . 2_566
C23 C24 O12 Dy1 -164.0(7) . 2_566
C23B C18B C19B C20B 0.0 . .
C23B C18B C19B N3B -175.8(18) . .
C18B C19B C20B C21B 0.0 . .
N3B C19B C20B C21B 175.6(18) . .
C18B C19B C20B C17B 176(2) . .
N3B C19B C20B C17B -8(3) . .
C19B C20B C21B C22B 0.0 . .
C17B C20B C21B C22B -177(2) . .
C20B C21B C22B C23B 0.0 . .
C21B C22B C23B C18B 0.0 . .
C21B C22B C23B C24B -178(4) . .
C19B C18B C23B C22B 0.0 . .
C19B C18B C23B C24B 179(4) . .
C22B C23B C24B O12B 175(4) . .
C18B C23B C24B O12B -4(7) . .
C22B C23B C24B O11B -5(7) . .
C18B C23B C24B O11B 176(4) . .
C20B C19B N3B O9B -32(4) . .
C18B C19B N3B O9B 144(3) . .
C20B C19B N3B O10B 152(3) . .
C18B C19B N3B O10B -32(3) . .
O12B C24B O11B Dy1 -9(10) . .
C23B C24B O11B Dy1 171(2) . .
O11 Dy1 O11B C24B 32(5) . .
O12B Dy1 O11B C24B 9(5) 2_566 .
O7 Dy1 O11B C24B -140(5) . .
O8 Dy1 O11B C24B 122(5) 2_666 .
O12 Dy1 O11B C24B 8(5) 2_566 .
O1W Dy1 O11B C24B 146(5) . .
O3 Dy1 O11B C24B -83(5) . .
O4 Dy1 O11B C24B -60(5) . .
O13 Dy1 O11B C24B 74(5) . .
C8 Dy1 O11B C24B -71(5) . .
O11B C24B O12B Dy1 -33(78) . 2_566
C23B C24B O12B Dy1 147(69) . 2_566
O11 Dy1 O13 C25 -177.4(7) . .
O12B Dy1 O13 C25 -79.0(8) 2_566 .
O7 Dy1 O13 C25 114.6(7) . .
O8 Dy1 O13 C25 11.6(6) 2_666 .
O12 Dy1 O13 C25 -66.8(7) 2_566 .
O1W Dy1 O13 C25 92.3(6) . .
O11B Dy1 O13 C25 172.9(8) . .
O3 Dy1 O13 C25 -42.3(7) . .
O4 Dy1 O13 C25 -122.5(6) . .
C8 Dy1 O13 C25 -91.7(7) . .
