#------------------------------------------------------------------------------
#$Date: 2018-10-18 05:37:12 +0300 (Thu, 18 Oct 2018) $
#$Revision: 211523 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/12/2021268.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_2021268
loop_
_publ_author_name
'Qin, Tao'
'Feng, Zhe'
'Yang, Jie'
'Shen, Xuan'
'Zhu, Dunru'
_publ_section_title
;
 Unprecedented three-dimensional hydrogen-bonded hex topological chiral
 lanthanide--organic frameworks built from an achiral ligand
;
_journal_coeditor_code           LF3080
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S205322961801313X
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '[Dy (C12 H7 N2 O4)3 (H2 O)2]'
_chemical_formula_moiety         'C36 H25 Dy N6 O14'
_chemical_formula_sum            'C36 H25 Dy N6 O14'
_chemical_formula_weight         928.12
_chemical_name_systematic
Poly[diaquatris[μ₂-3-nitro-4-(pyridin-4-yl)benzoato-κ²O:O']dysprosium(III)]
_space_group_IT_number           169
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 61'
_symmetry_space_group_name_H-M   'P 61'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   14.9066(18)
_cell_length_b                   14.9066(18)
_cell_length_c                   27.948(3)
_cell_measurement_reflns_used    8153
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.0446
_cell_measurement_theta_min      2.6963
_cell_volume                     5378.2(11)
_computing_cell_refinement
;
SAINT (Bruker, 2005)
;
_computing_data_collection
;
APEX2 (Bruker, 2005)
;
_computing_data_reduction
;
SAINT (Bruker, 2005)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '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  0.0582
_diffrn_reflns_av_sigmaI/netI    0.0452
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            38354
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    2.165
_exptl_absorpt_correction_T_max  0.7877
_exptl_absorpt_correction_T_min  0.7208
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2003)
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.719
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rodlike
_exptl_crystal_F_000             2766
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.410
_refine_diff_density_min         -1.718
_refine_ls_abs_structure_details
;
Flack (1983), 2882 Friedel pairs
;
_refine_ls_abs_structure_Flack   -0.023(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     567
_refine_ls_number_reflns         6126
_refine_ls_number_restraints     156
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0400
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0665P)²+9.5469P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1067
_refine_ls_wR_factor_ref         0.1101
_reflns_number_gt                5654
_reflns_number_total             6126
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            lf3080sup1.cif
_cod_data_source_block           1502116
_cod_original_cell_volume        5378.1(11)
_cod_database_code               2021268
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'-x, -y, z+1/2'
'y, -x+y, z+5/6'
'x-y, x, z+1/6'
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_symmetry_multiplicity
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy Dy1 -0.067140(8) -0.027479(9) 0.116275(10) 0.02431(3) Uani d D 1 1 . .
O O1 0.1630(3) 0.3566(3) 0.20616(12) 0.1007(16) Uani d U 1 1 . .
O O1W -0.2353(4) -0.0602(4) 0.13226(17) 0.1533(15) Uani d DU 1 1 . .
H H1WA -0.2556 -0.0256 0.1487 0.184 Uiso d R 1 1 . .
H H1WB -0.2824 -0.1235 0.1332 0.184 Uiso d R 1 1 . .
O O2 0.3275(2) 0.4499(3) 0.20848(12) 0.0850(14) Uani d . 1 1 . .
O O2W -0.1777(3) 0.0435(3) 0.06371(15) 0.1533(15) Uani d DU 1 1 . .
H H2WA -0.2125 -0.0013 0.0421 0.184 Uiso d RD 1 1 . .
H H2WB -0.1360 0.1048 0.0576 0.184 Uiso d RD 1 1 . .
O O3 0.00477(14) 0.12270(14) 0.07262(8) 0.0312(6) Uani d . 1 1 . .
O O4 0.09488(15) 0.15662(17) 0.00489(8) 0.0395(7) Uani d . 1 1 . .
O O5 0.3240(3) -0.1892(4) 0.1347(2) 0.1083(19) Uani d P 0.683(3) 1 A 1
O O5A 0.2807(6) -0.2670(7) 0.1118(4) 0.082(3) Uani d PU 0.317(3) 1 A 2
O O6 0.3360(5) -0.0402(5) 0.1443(2) 0.115(2) Uani d PU 0.683(3) 1 A 1
O O6A 0.2868(10) -0.1270(11) 0.1444(5) 0.111(5) Uani d PU 0.317(3) 1 A 2
O O7 0.03302(14) -0.06082(16) 0.06583(9) 0.0389(6) Uani d . 1 1 B .
O O8 0.03780(17) -0.05592(17) -0.01427(10) 0.0464(7) Uani d . 1 1 B .
O O9 -0.18345(16) -0.16179(16) 0.06323(8) 0.0390(7) Uani d . 1 1 . .
O O10 -0.15914(15) -0.06503(14) -0.00136(8) 0.0344(7) Uani d . 1 1 . .
O O11 -0.3612(3) -0.5351(3) 0.04513(15) 0.0978(15) Uani d . 1 1 . .
O O12 -0.4547(3) -0.6092(3) -0.01403(19) 0.1207(13) Uani d U 1 1 . .
N N1 0.5989(3) 0.7448(3) 0.14488(17) 0.0751(15) Uani d . 1 1 . .
N N2 0.2485(2) 0.3998(2) 0.18623(11) 0.0454(10) Uani d . 1 1 . .
N N4 0.3182(3) -0.1126(4) 0.1229(2) 0.0639(16) Uani d PU 0.683(3) 1 A 1
N N4A 0.2848(6) -0.1777(6) 0.1099(4) 0.043(3) Uani d PU 0.317(3) 1 A 2
N N5 -0.6478(3) -0.6674(3) -0.14369(19) 0.0847(15) Uani d . 1 1 . .
N N6 -0.3972(3) -0.5321(2) 0.00730(18) 0.0727(15) Uani d . 1 1 . .
C C1 0.6094(3) 0.6675(3) 0.12911(19) 0.0668(16) Uani d . 1 1 . .
H H1A 0.6762 0.6801 0.1237 0.080 Uiso calc R 1 1 . .
C C2 0.5288(3) 0.5696(3) 0.12004(19) 0.0576(13) Uani d . 1 1 . .
H H2A 0.5419 0.5176 0.1104 0.069 Uiso calc R 1 1 . .
C C3 0.4277(2) 0.5490(3) 0.12538(15) 0.0463(12) Uani d . 1 1 . .
C C4 0.4133(3) 0.6300(3) 0.14074(19) 0.0628(15) Uani d . 1 1 . .
H H4A 0.3467 0.6193 0.1447 0.075 Uiso calc R 1 1 . .
C C5 0.4980(3) 0.7260(3) 0.1500(2) 0.0769(19) Uani d . 1 1 . .
H H5A 0.4875 0.7797 0.1598 0.092 Uiso calc R 1 1 . .
C C6 0.3391(2) 0.4497(2) 0.10891(13) 0.0381(10) Uani d . 1 1 . .
C C7 0.2519(2) 0.3827(2) 0.13633(13) 0.0350(9) Uani d . 1 1 . .
C C8 0.1709(2) 0.2948(2) 0.11710(13) 0.0344(9) Uani d . 1 1 . .
H H8A 0.1143 0.2522 0.1362 0.041 Uiso calc R 1 1 . .
C C9 0.1722(2) 0.2680(2) 0.06872(11) 0.0315(9) Uani d . 1 1 . .
C C10 0.2584(2) 0.3333(3) 0.04269(13) 0.0436(12) Uani d . 1 1 . .
H H10A 0.2627 0.3173 0.0109 0.052 Uiso calc R 1 1 . .
C C11 0.3388(3) 0.4219(3) 0.06213(15) 0.0478(12) Uani d . 1 1 . .
H H11A 0.3950 0.4646 0.0428 0.057 Uiso calc R 1 1 . .
C C12 0.0853(2) 0.1748(2) 0.04773(11) 0.0285(8) Uani d . 1 1 . .
N N3 0.57965(19) -0.1698(2) 0.02880(15) 0.122(3) Uani d PGU 0.590(4) 1 B 1
C C13 0.4886(2) -0.2519(3) 0.0108(2) 0.100(3) Uani d PGU 0.590(4) 1 B 1
H H13A 0.4898 -0.3068 -0.0044 0.120 Uiso calc PR 0.590(4) 1 B 1
C C14 0.3958(2) -0.2519(3) 0.0154(2) 0.085(3) Uani d PGU 0.590(4) 1 B 1
H H14A 0.3349 -0.3068 0.0034 0.102 Uiso calc PR 0.590(4) 1 B 1
C C15 0.3940(2) -0.1698(4) 0.0381(2) 0.0584(19) Uani d PGU 0.590(4) 1 B 1
C C16 0.4850(3) -0.0878(4) 0.0562(2) 0.066(2) Uani d PG 0.590(4) 1 B 1
H H16A 0.4838 -0.0329 0.0714 0.080 Uiso calc PR 0.590(4) 1 B 1
C C17 0.5778(3) -0.0878(3) 0.0515(2) 0.105(4) Uani d PGU 0.590(4) 1 B 1
H H17A 0.6388 -0.0329 0.0636 0.126 Uiso calc PR 0.590(4) 1 B 1
N N3A 0.4826(4) -0.3091(4) 0.0072(2) 0.113(4) Uani d PGU 0.410(4) 1 B 2
C C13A 0.3897(4) -0.3517(6) -0.0179(3) 0.126(5) Uani d PGU 0.410(4) 1 B 2
H H13B 0.3694 -0.4100 -0.0369 0.151 Uiso calc PR 0.410(4) 1 B 2
C C14A 0.3272(5) -0.3073(7) -0.0146(3) 0.093(4) Uani d PGU 0.410(4) 1 B 2
H H14B 0.2651 -0.3358 -0.0314 0.112 Uiso calc PR 0.410(4) 1 B 2
C C15A 0.3576(6) -0.2203(7) 0.0139(4) 0.061(2) Uani d PGU 0.410(4) 1 B 2
C C16A 0.4504(7) -0.1777(6) 0.0390(4) 0.100(4) Uani d PGU 0.410(4) 1 B 2
H H16B 0.4707 -0.1194 0.0580 0.120 Uiso calc PR 0.410(4) 1 B 2
C C17A 0.5129(5) -0.2221(5) 0.0357(3) 0.097(4) Uani d PGU 0.410(4) 1 B 2
H H17B 0.5750 -0.1936 0.0525 0.117 Uiso calc PR 0.410(4) 1 B 2
C C18 0.2982(2) -0.1597(3) 0.0304(2) 0.0813(15) Uani d . 1 1 . .
C C19 0.2637(3) -0.1329(4) 0.06973(18) 0.0864(15) Uani d . 1 1 A .
C C20 0.1915(3) -0.1034(3) 0.06980(15) 0.0531(12) Uani d . 1 1 . .
H H20A 0.1734 -0.0828 0.0979 0.064 Uiso calc R 1 1 B .
C C21 0.1454(2) -0.1049(2) 0.02647(12) 0.0310(9) Uani d . 1 1 B .
C C22 0.1734(2) -0.1341(2) -0.01437(13) 0.0416(10) Uani d . 1 1 . .
H H22A 0.1408 -0.1368 -0.0431 0.050 Uiso calc R 1 1 B .
C C23 0.2515(3) -0.1599(3) -0.01292(18) 0.0618(13) Uani d . 1 1 B .
H H23A 0.2725 -0.1774 -0.0410 0.074 Uiso calc R 1 1 . .
C C24 0.0650(2) -0.0718(2) 0.02669(12) 0.0324(9) Uani d . 1 1 . .
C C25 -0.6672(4) -0.6322(4) -0.1057(2) 0.101(2) Uani d . 1 1 . .
H H25A -0.7358 -0.6590 -0.0963 0.122 Uiso calc R 1 1 . .
C C26 -0.5908(4) -0.5568(4) -0.0786(2) 0.097(2) Uani d . 1 1 . .
H H26A -0.6107 -0.5327 -0.0522 0.117 Uiso calc R 1 1 . .
C C27 -0.4931(3) -0.5164(3) -0.08672(17) 0.0664(14) Uani d . 1 1 . .
C C28 -0.4705(4) -0.5536(4) -0.1240(3) 0.115(2) Uani d U 1 1 . .
H H28A -0.4016 -0.5322 -0.1308 0.138 Uiso calc R 1 1 . .
C C29 -0.5543(5) -0.6309(5) -0.1561(3) 0.126(2) Uani d U 1 1 . .
H H29A -0.5378 -0.6515 -0.1846 0.151 Uiso calc R 1 1 . .
C C30 -0.4093(3) -0.4249(3) -0.05919(17) 0.0614(14) Uani d . 1 1 . .
C C31 -0.3743(3) -0.3263(3) -0.07787(16) 0.0600(14) Uani d . 1 1 . .
H H31A -0.3981 -0.3197 -0.1077 0.072 Uiso calc R 1 1 . .
C C32 -0.3057(2) -0.2384(3) -0.05348(15) 0.0482(11) Uani d . 1 1 . .
H H32A -0.2836 -0.1733 -0.0666 0.058 Uiso calc R 1 1 . .
C C33 -0.2691(2) -0.2481(2) -0.00826(12) 0.0322(9) Uani d . 1 1 . .
C C34 -0.2992(2) -0.3432(2) 0.00963(13) 0.0386(10) Uani d . 1 1 . .
H H34A -0.2735 -0.3498 0.0389 0.046 Uiso calc R 1 1 . .
C C35 -0.3694(3) -0.4325(3) -0.01602(17) 0.0515(13) Uani d . 1 1 . .
C C36 -0.1954(2) -0.1490(2) 0.02090(14) 0.0381(10) Uani d . 1 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
O10 Dy1 O7 6 . 92.12(8)
O10 Dy1 O3 6 . 164.81(8)
O7 Dy1 O3 . . 81.17(8)
O10 Dy1 O8 6 6 78.36(9)
O7 Dy1 O8 . 6 73.05(8)
O3 Dy1 O8 . 6 86.64(8)
O10 Dy1 O1W 6 . 89.79(14)
O7 Dy1 O1W . . 145.12(13)
O3 Dy1 O1W . . 103.52(14)
O8 Dy1 O1W 6 . 141.04(13)
O10 Dy1 O4 6 6 101.35(7)
O7 Dy1 O4 . 6 143.07(8)
O3 Dy1 O4 . 6 77.00(8)
O8 Dy1 O4 6 6 76.25(9)
O1W Dy1 O4 . 6 69.88(14)
O10 Dy1 O9 6 . 84.79(8)
O7 Dy1 O9 . . 73.42(8)
O3 Dy1 O9 . . 106.05(7)
O8 Dy1 O9 6 . 141.63(9)
O1W Dy1 O9 . . 72.08(13)
O4 Dy1 O9 6 . 141.39(9)
O10 Dy1 O2W 6 . 140.26(9)
O7 Dy1 O2W . . 109.47(11)
O3 Dy1 O2W . . 54.82(8)
O8 Dy1 O2W 6 . 139.02(8)
O1W Dy1 O2W . . 53.46(14)
O4 Dy1 O2W 6 . 81.35(11)
O9 Dy1 O2W . . 70.87(10)
C12 O3 Dy1 . . 136.9(2)
C12 O4 Dy1 . 5_554 131.01(16)
C24 O7 Dy1 . . 155.9(2)
C24 O8 Dy1 . 5_554 140.7(2)
C36 O9 Dy1 . . 124.63(18)
C36 O10 Dy1 . 5_554 141.6(2)
C1 N1 C5 . . 116.6(3)
O2 N2 O1 . . 121.6(3)
O2 N2 C7 . . 120.4(3)
O1 N2 C7 . . 117.9(3)
O6 N4 O5 . . 130.1(7)
O6 N4 C19 . . 120.4(6)
O5 N4 C19 . . 109.1(5)
O6A N4A O5A . . 125.3(12)
O6A N4A C19 . . 106.0(11)
O5A N4A C19 . . 127.2(9)
C29 N5 C25 . . 118.5(5)
O12 N6 O11 . . 121.6(4)
O12 N6 C35 . . 116.9(5)
O11 N6 C35 . . 121.4(3)
N1 C1 C2 . . 124.8(4)
C1 C2 C3 . . 119.5(4)
C2 C3 C4 . . 117.4(3)
C2 C3 C6 . . 121.0(4)
C4 C3 C6 . . 121.0(3)
C5 C4 C3 . . 119.9(4)
C4 C5 N1 . . 121.7(5)
C11 C6 C7 . . 116.3(3)
C11 C6 C3 . . 117.7(3)
C7 C6 C3 . . 125.9(3)
C8 C7 C6 . . 121.6(3)
C8 C7 N2 . . 117.5(3)
C6 C7 N2 . . 120.7(3)
C7 C8 C9 . . 121.0(3)
C10 C9 C8 . . 116.6(2)
C10 C9 C12 . . 122.1(3)
C8 C9 C12 . . 121.3(2)
C9 C10 C11 . . 122.0(3)
C6 C11 C10 . . 122.5(3)
O4 C12 O3 . . 124.8(2)
O4 C12 C9 . . 116.4(2)
O3 C12 C9 . . 118.7(3)
C13 N3 C17 . . 120.0
C14 C13 N3 . . 120.0
C13 C14 C15 . . 120.0
C16 C15 C14 . . 120.0
C16 C15 C18 . . 121.0(3)
C14 C15 C18 . . 117.0(3)
C15 C16 C17 . . 120.0
C16 C17 N3 . . 120.0
C13A N3A C17A . . 120.0
C14A C13A N3A . . 120.0
C13A C14A C15A . . 120.0
C16A C15A C14A . . 120.0
C16A C15A C18 . . 107.4(5)
C14A C15A C18 . . 132.2(5)
C17A C16A C15A . . 120.0
C16A C17A N3A . . 120.0
C19 C18 C23 . . 116.2(4)
C19 C18 C15 . . 115.3(5)
C23 C18 C15 . . 127.8(5)
C19 C18 C15A . . 142.4(6)
C23 C18 C15A . . 99.3(5)
C15 C18 C15A . . 35.2(4)
C20 C19 C18 . . 125.4(5)
C20 C19 N4A . . 123.5(6)
C18 C19 N4A . . 107.2(6)
C20 C19 N4 . . 109.8(4)
C18 C19 N4 . . 124.0(4)
N4A C19 N4 . . 33.7(4)
C19 C20 C21 . . 117.5(4)
C22 C21 C20 . . 120.7(4)
C22 C21 C24 . . 122.0(3)
C20 C21 C24 . . 117.4(3)
C21 C22 C23 . . 119.7(4)
C18 C23 C22 . . 120.5(4)
O7 C24 O8 . . 126.2(3)
O7 C24 C21 . . 118.0(3)
O8 C24 C21 . . 115.8(3)
N5 C25 C26 . . 122.2(5)
C27 C26 C25 . . 124.8(6)
C26 C27 C28 . . 114.6(5)
C26 C27 C30 . . 124.1(5)
C28 C27 C30 . . 121.0(4)
C27 C28 C29 . . 120.8(6)
N5 C29 C28 . . 118.8(7)
C35 C30 C31 . . 117.8(3)
C35 C30 C27 . . 124.5(4)
C31 C30 C27 . . 117.6(4)
C32 C31 C30 . . 121.9(4)
C31 C32 C33 . . 119.2(3)
C34 C33 C32 . . 119.8(3)
C34 C33 C36 . . 120.5(3)
C32 C33 C36 . . 119.7(3)
C33 C34 C35 . . 120.1(4)
C30 C35 C34 . . 121.1(4)
C30 C35 N6 . . 123.6(3)
C34 C35 N6 . . 115.3(4)
O9 C36 O10 . . 127.7(3)
O9 C36 C33 . . 116.5(3)
O10 C36 C33 . . 115.8(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Dy1 O10 6 2.2587(19)
Dy1 O7 . 2.282(2)
Dy1 O3 . 2.2912(19)
Dy1 O8 6 2.320(3)
Dy1 O1W . 2.345(6)
Dy1 O4 6 2.361(2)
Dy1 O9 . 2.3961(19)
Dy1 O2W . 2.782(4)
O1 N2 . 1.236(4)
O2 N2 . 1.205(4)
O3 C12 . 1.263(3)
O4 C12 . 1.251(4)
O4 Dy1 5_554 2.361(2)
O5 N4 . 1.233(8)
O5A N4A . 1.302(15)
O6 N4 . 1.142(9)
O6A N4A . 1.217(18)
O7 C24 . 1.236(4)
O8 C24 . 1.275(4)
O8 Dy1 5_554 2.320(3)
O9 C36 . 1.225(4)
O10 C36 . 1.253(4)
O10 Dy1 5_554 2.2587(19)
O11 N6 . 1.197(6)
O12 N6 . 1.193(5)
N1 C1 . 1.314(7)
N1 C5 . 1.392(6)
N2 C7 . 1.423(5)
N4 C19 . 1.648(8)
N4A C19 . 1.421(11)
N5 C29 . 1.264(8)
N5 C25 . 1.280(9)
N6 C35 . 1.479(5)
C1 C2 . 1.372(5)
C2 C3 . 1.388(5)
C3 C4 . 1.396(6)
C3 C6 . 1.480(4)
C4 C5 . 1.379(5)
C6 C11 . 1.370(6)
C6 C7 . 1.406(4)
C7 C8 . 1.372(4)
C8 C9 . 1.413(5)
C9 C10 . 1.370(4)
C9 C12 . 1.467(3)
C10 C11 . 1.376(4)
N3 C13 . 1.3900
N3 C17 . 1.3900
C13 C14 . 1.3900
C14 C15 . 1.3900
C15 C16 . 1.3900
C15 C18 . 1.524(6)
C16 C17 . 1.3900
N3A C13A . 1.3900
N3A C17A . 1.3900
C13A C14A . 1.3900
C14A C15A . 1.3900
C15A C16A . 1.3900
C15A C18 . 1.616(9)
C16A C17A . 1.3900
C18 C19 . 1.356(8)
C18 C23 . 1.396(7)
C19 C20 . 1.350(7)
C20 C21 . 1.386(5)
C21 C22 . 1.359(5)
C21 C24 . 1.508(5)
C22 C23 . 1.398(6)
C25 C26 . 1.362(7)
C26 C27 . 1.288(7)
C27 C28 . 1.301(9)
C27 C30 . 1.519(5)
C28 C29 . 1.502(9)
C30 C35 . 1.374(7)
C30 C31 . 1.393(6)
C31 C32 . 1.374(5)
C32 C33 . 1.412(5)
C33 C34 . 1.351(5)
C33 C36 . 1.559(4)
C34 C35 . 1.410(5)
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
O10 Dy1 O3 C12 6 41.0(5)
O7 Dy1 O3 C12 . -23.6(3)
O8 Dy1 O3 C12 6 49.7(3)
O1W Dy1 O3 C12 . -168.3(3)
O4 Dy1 O3 C12 6 126.4(3)
O9 Dy1 O3 C12 . -93.4(3)
O2W Dy1 O3 C12 . -145.1(3)
O10 Dy1 O7 C24 6 137.6(4)
O3 Dy1 O7 C24 . -56.1(4)
O8 Dy1 O7 C24 6 -145.3(4)
O1W Dy1 O7 C24 . 44.9(5)
O4 Dy1 O7 C24 6 -110.3(4)
O9 Dy1 O7 C24 . 53.6(4)
O2W Dy1 O7 C24 . -8.5(4)
O10 Dy1 O9 C36 6 -166.2(3)
O7 Dy1 O9 C36 . -72.4(3)
O3 Dy1 O9 C36 . 3.0(3)
O8 Dy1 O9 C36 6 -102.4(3)
O1W Dy1 O9 C36 . 102.4(3)
O4 Dy1 O9 C36 6 92.2(3)
O2W Dy1 O9 C36 . 45.8(3)
C5 N1 C1 C2 . -3.8(8)
N1 C1 C2 C3 . 3.1(8)
C1 C2 C3 C4 . -1.1(7)
C1 C2 C3 C6 . 170.5(4)
C2 C3 C4 C5 . 0.0(7)
C6 C3 C4 C5 . -171.6(5)
C3 C4 C5 N1 . -0.7(9)
C1 N1 C5 C4 . 2.5(8)
C2 C3 C6 C11 . -55.0(6)
C4 C3 C6 C11 . 116.3(5)
C2 C3 C6 C7 . 128.4(5)
C4 C3 C6 C7 . -60.4(6)
C11 C6 C7 C8 . -0.2(6)
C3 C6 C7 C8 . 176.5(4)
C11 C6 C7 N2 . 174.6(4)
C3 C6 C7 N2 . -8.7(6)
O2 N2 C7 C8 . 152.9(4)
O1 N2 C7 C8 . -22.8(6)
O2 N2 C7 C6 . -22.2(6)
O1 N2 C7 C6 . 162.1(4)
C6 C7 C8 C9 . 0.1(6)
N2 C7 C8 C9 . -175.0(4)
C7 C8 C9 C10 . 0.8(6)
C7 C8 C9 C12 . -179.2(3)
C8 C9 C10 C11 . -1.5(6)
C12 C9 C10 C11 . 178.5(4)
C7 C6 C11 C10 . -0.5(6)
C3 C6 C11 C10 . -177.5(4)
C9 C10 C11 C6 . 1.4(7)
Dy1 O4 C12 O3 5_554 8.2(5)
Dy1 O4 C12 C9 5_554 -167.3(2)
Dy1 O3 C12 O4 . 82.8(4)
Dy1 O3 C12 C9 . -101.7(3)
C10 C9 C12 O4 . 1.5(6)
C8 C9 C12 O4 . -178.5(3)
C10 C9 C12 O3 . -174.3(4)
C8 C9 C12 O3 . 5.7(5)
C17 N3 C13 C14 . 0.0
N3 C13 C14 C15 . 0.0
C13 C14 C15 C16 . 0.0
C13 C14 C15 C18 . 164.0(4)
C14 C15 C16 C17 . 0.0
C18 C15 C16 C17 . -163.3(4)
C15 C16 C17 N3 . 0.0
C13 N3 C17 C16 . 0.0
C17A N3A C13A C14A . 0.0
N3A C13A C14A C15A . 0.0
C13A C14A C15A C16A . 0.0
C13A C14A C15A C18 . -171.3(8)
C14A C15A C16A C17A . 0.0
C18 C15A C16A C17A . 173.2(6)
C15A C16A C17A N3A . 0.0
C13A N3A C17A C16A . 0.0
C16 C15 C18 C19 . -56.7(5)
C14 C15 C18 C19 . 139.5(4)
C16 C15 C18 C23 . 113.3(5)
C14 C15 C18 C23 . -50.5(5)
C16 C15 C18 C15A . 155.3(8)
C14 C15 C18 C15A . -8.5(7)
C16A C15A C18 C19 . -54.1(8)
C14A C15A C18 C19 . 118.0(8)
C16A C15A C18 C23 . 145.1(3)
C14A C15A C18 C23 . -42.8(7)
C16A C15A C18 C15 . -2.5(6)
C14A C15A C18 C15 . 169.6(11)
C23 C18 C19 C20 . -2.5(6)
C15 C18 C19 C20 . 168.7(4)
C15A C18 C19 C20 . -161.3(7)
C23 C18 C19 N4A . 155.8(4)
C15 C18 C19 N4A . -33.1(5)
C15A C18 C19 N4A . -3.0(8)
C23 C18 C19 N4 . -171.5(4)
C15 C18 C19 N4 . -0.4(6)
C15A C18 C19 N4 . 29.6(9)
O6A N4A C19 C20 . -43.6(9)
O5A N4A C19 C20 . 122.9(9)
O6A N4A C19 C18 . 157.7(8)
O5A N4A C19 C18 . -35.9(10)
O6A N4A C19 N4 . 31.3(7)
O5A N4A C19 N4 . -162.2(14)
O6 N4 C19 C20 . -38.7(6)
O5 N4 C19 C20 . 134.8(4)
O6 N4 C19 C18 . 131.8(6)
O5 N4 C19 C18 . -54.6(6)
O6 N4 C19 N4A . -159.9(10)
O5 N4 C19 N4A . 13.6(7)
C18 C19 C20 C21 . 3.0(6)
N4A C19 C20 C21 . -151.9(5)
N4 C19 C20 C21 . 173.4(3)
C19 C20 C21 C22 . -0.7(4)
C19 C20 C21 C24 . -179.9(3)
C20 C21 C22 C23 . -1.9(4)
C24 C21 C22 C23 . 177.3(3)
C19 C18 C23 C22 . -0.3(5)
C15 C18 C23 C22 . -170.2(4)
C15A C18 C23 C22 . 166.8(4)
C21 C22 C23 C18 . 2.4(5)
Dy1 O7 C24 O8 . 4.6(6)
Dy1 O7 C24 C21 . -176.8(3)
Dy1 O8 C24 O7 5_554 25.4(4)
Dy1 O8 C24 C21 5_554 -153.2(2)
C22 C21 C24 O7 . 169.8(2)
C20 C21 C24 O7 . -11.0(4)
C22 C21 C24 O8 . -11.5(4)
C20 C21 C24 O8 . 167.8(2)
C29 N5 C25 C26 . 0.3(10)
N5 C25 C26 C27 . -2.8(10)
C25 C26 C27 C28 . -0.2(9)
C25 C26 C27 C30 . 173.5(6)
C26 C27 C28 C29 . 4.9(9)
C30 C27 C28 C29 . -169.1(6)
C25 N5 C29 C28 . 4.3(10)
C27 C28 C29 N5 . -7.3(11)
C26 C27 C30 C35 . 83.5(7)
C28 C27 C30 C35 . -103.1(7)
C26 C27 C30 C31 . -93.0(6)
C28 C27 C30 C31 . 80.3(7)
C35 C30 C31 C32 . -2.8(7)
C27 C30 C31 C32 . 174.0(4)
C30 C31 C32 C33 . 0.3(7)
C31 C32 C33 C34 . 2.2(6)
C31 C32 C33 C36 . -177.1(4)
C32 C33 C34 C35 . -2.0(6)
C36 C33 C34 C35 . 177.3(3)
C31 C30 C35 C34 . 3.0(7)
C27 C30 C35 C34 . -173.6(4)
C31 C30 C35 N6 . -178.2(4)
C27 C30 C35 N6 . 5.2(7)
C33 C34 C35 C30 . -0.6(6)
C33 C34 C35 N6 . -179.5(4)
O12 N6 C35 C30 . 2.8(7)
O11 N6 C35 C30 . -179.4(5)
O12 N6 C35 C34 . -178.3(5)
O11 N6 C35 C34 . -0.6(7)
Dy1 O9 C36 O10 . -7.9(6)
Dy1 O9 C36 C33 . 175.8(2)
Dy1 O10 C36 O9 5_554 98.3(5)
Dy1 O10 C36 C33 5_554 -85.3(4)
C34 C33 C36 O9 . -13.8(5)
C32 C33 C36 O9 . 165.4(4)
C34 C33 C36 O10 . 169.4(3)
C32 C33 C36 O10 . -11.4(5)

_cod_database_fobs_code 2021268
