#------------------------------------------------------------------------------
#$Date: 2018-10-18 05:37:12 +0300 (Thu, 18 Oct 2018) $
#$Revision: 211523 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/12/2021267.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_2021267
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           170
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 65'
_symmetry_space_group_name_H-M   'P 65'
_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                   14.905(4)
_cell_length_b                   14.905(4)
_cell_length_c                   27.912(15)
_cell_measurement_reflns_used    8195
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.0160
_cell_measurement_theta_min      2.1491
_cell_volume                     5370(4)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0833
_diffrn_reflns_av_sigmaI/netI    0.0668
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            38985
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    2.168
_exptl_absorpt_correction_T_max  0.7884
_exptl_absorpt_correction_T_min  0.7025
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2003)
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.722
_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          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.458
_refine_diff_density_min         -1.478
_refine_ls_abs_structure_details
;
Flack (1983), 3287 Friedel pairs
;
_refine_ls_abs_structure_Flack   -0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     579
_refine_ls_number_reflns         6872
_refine_ls_number_restraints     241
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0520
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0800P)²+3.0141P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1272
_refine_ls_wR_factor_ref         0.1347
_reflns_number_gt                5684
_reflns_number_total             6872
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            lf3080sup1.cif
_cod_data_source_block           1502115
_cod_original_cell_volume        5370(3)
_cod_database_code               2021267
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'-x, -y, z+1/2'
'y, -x+y, z+1/6'
'x-y, x, z+5/6'
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 0.040796(8) -0.026714(8) 0.182051(10) 0.03063(3) Uani d D 1 1 . .
O O1W 0.1768(3) -0.0572(2) 0.19802(13) 0.1811(16) Uani d DU 1 1 . .
H H1WA 0.2337(4) -0.0057(4) 0.2076(3) 0.217 Uiso d D 1 1 . .
H H1WB 0.1621(4) -0.1100(2) 0.21439(18) 0.217 Uiso d D 1 1 . .
O O1 0.1957(3) 0.3583(2) 0.27148(12) 0.1049(12) Uani d U 1 1 . .
O O2W 0.2162(3) 0.04443(19) 0.13363(11) 0.1811(16) Uani d DU 1 1 . .
H H2WA 0.2118(4) 0.0863(3) 0.11304(14) 0.217 Uiso d D 1 1 . .
H H2WB 0.2087(3) -0.0085(2) 0.1163(2) 0.217 Uiso d D 1 1 . .
O O2 0.1231(2) 0.4484(2) 0.27568(10) 0.0956(11) Uani d . 1 1 . .
O O3 0.11712(13) 0.12341(12) 0.13800(7) 0.0342(6) Uani d . 1 1 . .
O O4 0.06233(14) 0.15843(15) 0.07047(7) 0.0430(6) Uani d . 1 1 . .
O O5 -0.5038(4) -0.1803(4) 0.2041(2) 0.117(2) Uani d PU 0.654(3) 1 A 1
O O5A -0.5455(5) -0.2584(6) 0.1801(3) 0.083(3) Uani d PU 0.346(3) 1 A 2
O O6 -0.3725(5) -0.0318(5) 0.2100(2) 0.130(3) Uani d PU 0.654(3) 1 A 1
O O6A -0.4084(9) -0.1113(9) 0.2108(5) 0.131(3) Uani d PU 0.346(3) 1 A 2
O O7 -0.09342(14) -0.06121(16) 0.13222(8) 0.0468(7) Uani d . 1 1 B .
O O8 -0.09267(16) -0.05358(18) 0.05242(9) 0.0558(9) Uani d . 1 1 . .
O O9 0.02117(15) -0.16224(13) 0.12945(7) 0.0451(7) Uani d . 1 1 . .
O O10 0.09495(14) -0.06383(13) 0.06445(7) 0.0406(7) Uani d . 1 1 . .
O O11 -0.1724(3) -0.5352(3) 0.11048(15) 0.1249(18) Uani d . 1 1 . .
O O12 -0.1543(3) -0.6077(3) 0.05096(18) 0.1439(13) Uani d U 1 1 . .
N N1 0.1451(3) 0.7434(2) 0.21148(16) 0.0906(15) Uani d . 1 1 . .
N N2 0.1511(2) 0.39955(19) 0.25254(10) 0.0532(9) Uani d . 1 1 . .
N N4 -0.4287(3) -0.1108(4) 0.1879(3) 0.0819(19) Uani d PU 0.654(3) 1 A 1
N N4A -0.4626(7) -0.1892(7) 0.1722(4) 0.073(2) Uani d PU 0.346(3) 1 A 2
N N5 -0.0180(3) -0.6653(3) -0.07722(15) 0.0874(13) Uani d U 1 1 . .
N N6 -0.1350(3) -0.5324(2) 0.07284(16) 0.0851(14) Uani d U 1 1 . .
C C1 0.2280(3) 0.7243(3) 0.2183(2) 0.0919(18) Uani d U 1 1 . .
H H1A 0.2912 0.7765 0.2299 0.110 Uiso calc R 1 1 . .
C C2 0.2156(3) 0.6295(2) 0.20773(17) 0.0718(15) Uani d . 1 1 . .
H H2A 0.2718 0.6189 0.2106 0.086 Uiso calc R 1 1 . .
C C3 0.1198(2) 0.5476(2) 0.19266(14) 0.0530(11) Uani d . 1 1 . .
C C4 0.0413(3) 0.5696(2) 0.18742(18) 0.0722(13) Uani d . 1 1 . .
H H4A -0.0238 0.5175 0.1778 0.087 Uiso calc R 1 1 . .
C C5 0.0569(3) 0.6647(3) 0.1960(2) 0.0917(19) Uani d . 1 1 . .
H H5A 0.0019 0.6763 0.1906 0.110 Uiso calc R 1 1 . .
C C6 0.1093(2) 0.44906(19) 0.17515(12) 0.0428(9) Uani d . 1 1 . .
C C7 0.1308(2) 0.3825(2) 0.20175(11) 0.0394(9) Uani d . 1 1 . .
C C8 0.1240(2) 0.29521(19) 0.18274(12) 0.0393(8) Uani d . 1 1 . .
H H8A 0.1373 0.2522 0.2020 0.047 Uiso calc R 1 1 . .
C C9 0.0972(2) 0.2694(2) 0.13466(10) 0.0363(9) Uani d . 1 1 . .
C C10 0.0747(2) 0.3345(2) 0.10889(11) 0.0494(10) Uani d . 1 1 . .
H H10A 0.0524 0.3170 0.0774 0.059 Uiso calc R 1 1 . .
C C11 0.0836(2) 0.4243(2) 0.12738(13) 0.0556(11) Uani d . 1 1 . .
H H11A 0.0723 0.4682 0.1078 0.067 Uiso calc R 1 1 . .
C C12 0.0912(2) 0.1770(2) 0.11368(10) 0.0355(9) Uani d . 1 1 . .
N N3 -0.7414(2) -0.1539(3) 0.09696(16) 0.139(4) Uani d PGU 0.446(3) 1 B 1
C C13 -0.7392(3) -0.2399(3) 0.0793(2) 0.085(2) Uani d PGU 0.446(3) 1 B 1
H H13A -0.7972 -0.2927 0.0642 0.102 Uiso calc PR 0.446(3) 1 B 1
C C14 -0.6502(4) -0.2471(4) 0.0843(3) 0.0734(14) Uani d PGU 0.446(3) 1 B 1
H H14A -0.6487 -0.3047 0.0726 0.088 Uiso calc PR 0.446(3) 1 B 1
C C15 -0.5635(3) -0.1682(4) 0.1070(2) 0.0564(9) Uani d PGDU 0.446(3) 1 B 1
C C16 -0.5657(3) -0.0822(4) 0.1246(2) 0.060(2) Uani d PGU 0.446(3) 1 B 1
H H16A -0.5077 -0.0294 0.1397 0.072 Uiso calc PR 0.446(3) 1 B 1
C C17 -0.6547(3) -0.0750(3) 0.1196(2) 0.092(3) Uani d PGU 0.446(3) 1 B 1
H H17A -0.6562 -0.0174 0.1314 0.110 Uiso calc PR 0.446(3) 1 B 1
N N3A -0.7882(3) -0.3008(4) 0.07785(19) 0.166(3) Uani d PGU 0.554(3) 1 B 2
C C13A -0.7404(4) -0.3466(5) 0.0532(2) 0.175(4) Uani d PGU 0.554(3) 1 B 2
H H13B -0.7799 -0.4060 0.0351 0.210 Uiso calc PR 0.554(3) 1 B 2
C C14A -0.6335(4) -0.3035(6) 0.0555(3) 0.134(4) Uani d PGU 0.554(3) 1 B 2
H H14B -0.6015 -0.3341 0.0390 0.160 Uiso calc PR 0.554(3) 1 B 2
C C15A -0.5744(3) -0.2146(6) 0.0826(3) 0.072(2) Uani d PGU 0.554(3) 1 B 2
C C16A -0.6222(4) -0.1689(5) 0.1073(3) 0.150(2) Uani d PGU 0.554(3) 1 B 2
H H16B -0.5826 -0.1095 0.1253 0.180 Uiso calc PR 0.554(3) 1 B 2
C C17A -0.7291(4) -0.2120(5) 0.1049(2) 0.154(2) Uani d PGU 0.554(3) 1 B 2
H H17B -0.7611 -0.1814 0.1214 0.185 Uiso calc PR 0.554(3) 1 B 2
C C18 -0.4567(2) -0.1587(3) 0.0961(2) 0.0934(16) Uani d DU 1 1 . .
C C19 -0.3958(3) -0.1315(3) 0.13671(17) 0.0871(13) Uani d U 1 1 A .
C C20 -0.2961(2) -0.1048(3) 0.13530(13) 0.0571(11) Uani d . 1 1 . .
H H20A -0.2577 -0.0868 0.1635 0.068 Uiso calc R 1 1 B .
C C21 -0.25007(18) -0.1038(2) 0.09308(11) 0.0357(9) Uani d . 1 1 B .
C C22 -0.3059(2) -0.1320(3) 0.05197(13) 0.0537(12) Uani d . 1 1 . .
H H22A -0.2751 -0.1322 0.0230 0.064 Uiso calc R 1 1 B .
C C23 -0.4111(3) -0.1610(3) 0.05387(17) 0.0703(15) Uani d . 1 1 B .
H H23A -0.4505 -0.1821 0.0260 0.084 Uiso calc R 1 1 . .
C C24 -0.1362(2) -0.0699(2) 0.09297(11) 0.0426(10) Uani d . 1 1 . .
C C25 0.0354(4) -0.6338(3) -0.0371(2) 0.106(2) Uani d U 1 1 . .
H H25A 0.0732 -0.6637 -0.0258 0.128 Uiso calc R 1 1 . .
C C26 0.0329(4) -0.5564(3) -0.0129(2) 0.1006(17) Uani d U 1 1 . .
H H26A 0.0783 -0.5294 0.0129 0.121 Uiso calc R 1 1 . .
C C27 -0.0240(3) -0.5147(3) -0.02084(17) 0.0826(15) Uani d U 1 1 . .
C C28 -0.0800(4) -0.5481(4) -0.0601(3) 0.141(2) Uani d U 1 1 . .
H H28A -0.1230 -0.5223 -0.0689 0.169 Uiso calc R 1 1 . .
C C29 -0.0742(5) -0.6279(5) -0.0906(3) 0.146(3) Uani d U 1 1 . .
H H29A -0.1113 -0.6498 -0.1191 0.176 Uiso calc R 1 1 . .
C C30 -0.0129(3) -0.4229(3) 0.00530(16) 0.0718(14) Uani d . 1 1 . .
C C31 0.0511(3) -0.3251(3) -0.01276(15) 0.0699(14) Uani d . 1 1 . .
H H31A 0.0836 -0.3186 -0.0420 0.084 Uiso calc R 1 1 . .
C C32 0.0688(2) -0.2363(2) 0.01098(14) 0.0587(11) Uani d . 1 1 . .
H H32A 0.1099 -0.1714 -0.0028 0.070 Uiso calc R 1 1 . .
C C33 0.0224(2) -0.2460(2) 0.05738(11) 0.0377(9) Uani d . 1 1 . .
C C34 -0.0429(2) -0.3426(2) 0.07422(13) 0.0464(10) Uani d . 1 1 . .
H H34A -0.0765 -0.3501 0.1033 0.056 Uiso calc R 1 1 . .
C C35 -0.0607(3) -0.4301(3) 0.04936(16) 0.0644(13) Uani d . 1 1 . .
C C36 0.0466(2) -0.1504(2) 0.08667(13) 0.0454(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 5 . 91.59(7)
O10 Dy1 O3 5 . 164.40(7)
O7 Dy1 O3 . . 81.02(7)
O10 Dy1 O8 5 5 78.35(9)
O7 Dy1 O8 . 5 73.59(9)
O3 Dy1 O8 . 5 86.35(9)
O10 Dy1 O1W 5 . 90.17(8)
O7 Dy1 O1W . . 145.60(11)
O3 Dy1 O1W . . 103.71(9)
O8 Dy1 O1W 5 . 140.07(11)
O10 Dy1 O4 5 5 101.65(8)
O7 Dy1 O4 . 5 143.27(8)
O3 Dy1 O4 . 5 77.25(8)
O8 Dy1 O4 5 5 75.79(8)
O1W Dy1 O4 . 5 69.25(9)
O10 Dy1 O9 5 . 84.08(8)
O7 Dy1 O9 . . 73.24(9)
O3 Dy1 O9 . . 106.62(7)
O8 Dy1 O9 5 . 141.76(9)
O1W Dy1 O9 . . 72.79(10)
O4 Dy1 O9 5 . 141.57(7)
O10 Dy1 O2W 5 . 140.43(9)
O7 Dy1 O2W . . 111.04(10)
O3 Dy1 O2W . . 55.06(9)
O8 Dy1 O2W 5 . 138.03(10)
O1W Dy1 O2W . . 52.78(11)
O4 Dy1 O2W 5 . 79.65(8)
O9 Dy1 O2W . . 72.82(8)
C12 O3 Dy1 . . 138.95(16)
C12 O4 Dy1 . 6_554 130.5(2)
C24 O7 Dy1 . . 155.7(2)
C24 O8 Dy1 . 6_554 141.93(19)
C36 O9 Dy1 . . 124.82(18)
C36 O10 Dy1 . 6_554 141.6(2)
C5 N1 C1 . . 116.5(4)
O2 N2 O1 . . 121.0(3)
O2 N2 C7 . . 122.2(3)
O1 N2 C7 . . 116.8(3)
O5 N4 O6 . . 123.6(7)
O5 N4 C19 . . 115.2(5)
O6 N4 C19 . . 120.8(5)
O5A N4A C19 . . 144.2(10)
O5A N4A O6A . . 118.3(10)
C19 N4A O6A . . 95.4(7)
C29 N5 C25 . . 120.4(5)
O12 N6 O11 . . 122.7(4)
O12 N6 C35 . . 116.2(4)
O11 N6 C35 . . 121.1(4)
C2 C1 N1 . . 120.1(3)
C1 C2 C3 . . 121.3(4)
C4 C3 C2 . . 116.3(3)
C4 C3 C6 . . 121.5(3)
C2 C3 C6 . . 121.3(3)
C5 C4 C3 . . 121.2(3)
N1 C5 C4 . . 124.5(4)
C11 C6 C7 . . 116.9(3)
C11 C6 C3 . . 117.4(3)
C7 C6 C3 . . 125.5(3)
C8 C7 C6 . . 122.5(3)
C8 C7 N2 . . 117.4(3)
C6 C7 N2 . . 119.8(3)
C7 C8 C9 . . 120.8(3)
C10 C9 C8 . . 116.4(3)
C10 C9 C12 . . 122.3(3)
C8 C9 C12 . . 121.3(3)
C9 C10 C11 . . 123.4(3)
C10 C11 C6 . . 119.9(3)
O3 C12 O4 . . 124.0(3)
O3 C12 C9 . . 119.6(2)
O4 C12 C9 . . 116.3(3)
C13 N3 C17 . . 120.0
C14 C13 N3 . . 120.0
C13 C14 C15 . . 120.0
C16 C15 C14 . . 120.0
C16 C15 C18 . . 118.7(3)
C14 C15 C18 . . 117.7(3)
C17 C16 C15 . . 120.0
C16 C17 N3 . . 120.0
C13A N3A C17A . . 120.0
C14A C13A N3A . . 120.0
C15A C14A C13A . . 120.0
C14A C15A C16A . . 120.0
C14A C15A C18 . . 130.2(5)
C16A C15A C18 . . 109.4(5)
C17A C16A C15A . . 120.0
C16A C17A N3A . . 120.0
C23 C18 C19 . . 116.9(4)
C23 C18 C15 . . 131.6(5)
C19 C18 C15 . . 111.1(5)
C23 C18 C15A . . 102.5(5)
C19 C18 C15A . . 138.8(5)
C15 C18 C15A . . 34.5(4)
C20 C19 N4A . . 124.3(6)
C20 C19 C18 . . 122.4(4)
N4A C19 C18 . . 104.2(5)
C20 C19 N4 . . 112.0(4)
N4A C19 N4 . . 43.1(5)
C18 C19 N4 . . 125.0(4)
C19 C20 C21 . . 120.7(3)
C22 C21 C20 . . 120.1(3)
C22 C21 C24 . . 121.0(3)
C20 C21 C24 . . 118.8(3)
C21 C22 C23 . . 118.8(4)
C18 C23 C22 . . 121.1(4)
O7 C24 O8 . . 125.6(3)
O7 C24 C21 . . 117.8(3)
O8 C24 C21 . . 116.6(3)
N5 C25 C26 . . 117.3(6)
C27 C26 C25 . . 128.9(5)
C26 C27 C28 . . 113.8(5)
C26 C27 C30 . . 124.1(4)
C28 C27 C30 . . 121.0(5)
C27 C28 C29 . . 119.7(7)
N5 C29 C28 . . 119.6(6)
C31 C30 C35 . . 117.4(4)
C31 C30 C27 . . 119.6(4)
C35 C30 C27 . . 122.9(3)
C30 C31 C32 . . 122.5(4)
C31 C32 C33 . . 118.8(3)
C34 C33 C32 . . 118.2(3)
C34 C33 C36 . . 121.1(3)
C32 C33 C36 . . 120.7(2)
C33 C34 C35 . . 121.7(3)
C34 C35 C30 . . 121.3(3)
C34 C35 N6 . . 115.6(4)
C30 C35 N6 . . 123.1(3)
O9 C36 O10 . . 126.1(3)
O9 C36 C33 . . 118.1(2)
O10 C36 C33 . . 115.7(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Dy1 O10 5 2.261(2)
Dy1 O7 . 2.274(2)
Dy1 O3 . 2.2950(18)
Dy1 O8 5 2.321(2)
Dy1 O1W . 2.332(5)
Dy1 O4 5 2.362(2)
Dy1 O9 . 2.394(2)
Dy1 O2W . 2.648(4)
O1 N2 . 1.228(5)
O2 N2 . 1.193(5)
O3 C12 . 1.248(4)
O4 C12 . 1.264(3)
O4 Dy1 6_554 2.362(2)
O5 N4 . 1.170(7)
O5A N4A . 1.168(10)
O6 N4 . 1.217(8)
O6A N4A . 1.490(16)
O7 C24 . 1.241(4)
O8 C24 . 1.266(4)
O8 Dy1 6_554 2.321(2)
O9 C36 . 1.239(4)
O10 C36 . 1.280(3)
O10 Dy1 6_554 2.261(2)
O11 N6 . 1.180(6)
O12 N6 . 1.181(6)
N1 C5 . 1.323(5)
N1 C1 . 1.413(7)
N2 C7 . 1.445(4)
N4 C19 . 1.591(8)
N4A C19 . 1.362(10)
N5 C29 . 1.272(10)
N5 C25 . 1.318(7)
N6 C35 . 1.514(5)
C1 C2 . 1.362(6)
C2 C3 . 1.401(4)
C3 C4 . 1.372(6)
C3 C6 . 1.480(5)
C4 C5 . 1.339(6)
C6 C11 . 1.386(5)
C6 C7 . 1.399(5)
C7 C8 . 1.360(5)
C8 C9 . 1.398(4)
C9 C10 . 1.377(5)
C9 C12 . 1.458(4)
C10 C11 . 1.377(5)
N3 C13 . 1.3900
N3 C17 . 1.3900
C13 C14 . 1.3900
C14 C15 . 1.3900
C15 C16 . 1.3900
C15 C18 . 1.555(5)
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 . 1.565(6)
C16A C17A . 1.3900
C18 C23 . 1.370(7)
C18 C19 . 1.380(6)
C19 C20 . 1.332(5)
C20 C21 . 1.360(5)
C21 C22 . 1.355(5)
C21 C24 . 1.509(4)
C22 C23 . 1.404(5)
C25 C26 . 1.352(8)
C26 C27 . 1.298(8)
C27 C28 . 1.316(8)
C27 C30 . 1.485(6)
C28 C29 . 1.499(11)
C30 C31 . 1.377(5)
C30 C35 . 1.398(6)
C31 C32 . 1.383(5)
C32 C33 . 1.441(5)
C33 C34 . 1.356(4)
C33 C36 . 1.522(4)
C34 C35 . 1.381(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 5 -37.9(4)
O7 Dy1 O3 C12 . 24.7(3)
O8 Dy1 O3 C12 5 -49.3(3)
O1W Dy1 O3 C12 . 169.9(3)
O4 Dy1 O3 C12 5 -125.5(3)
O9 Dy1 O3 C12 . 94.1(3)
O2W Dy1 O3 C12 . 148.3(3)
O10 Dy1 O7 C24 5 -141.9(5)
O3 Dy1 O7 C24 . 51.9(5)
O8 Dy1 O7 C24 5 140.8(6)
O1W Dy1 O7 C24 . -49.2(6)
O4 Dy1 O7 C24 5 106.1(6)
O9 Dy1 O7 C24 . -58.6(5)
O2W Dy1 O7 C24 . 4.9(6)
O10 Dy1 O9 C36 5 167.1(3)
O7 Dy1 O9 C36 . 73.7(3)
O3 Dy1 O9 C36 . -1.3(3)
O8 Dy1 O9 C36 5 104.5(3)
O1W Dy1 O9 C36 . -100.8(3)
O4 Dy1 O9 C36 5 -91.6(3)
O2W Dy1 O9 C36 . -45.4(3)
C5 N1 C1 C2 . 1.7(8)
N1 C1 C2 C3 . -3.6(8)
C1 C2 C3 C4 . 2.4(7)
C1 C2 C3 C6 . 171.9(4)
C2 C3 C4 C5 . 0.6(7)
C6 C3 C4 C5 . -168.8(4)
C1 N1 C5 C4 . 1.4(8)
C3 C4 C5 N1 . -2.6(9)
C4 C3 C6 C11 . 54.9(5)
C2 C3 C6 C11 . -113.9(4)
C4 C3 C6 C7 . -130.2(4)
C2 C3 C6 C7 . 60.9(5)
C11 C6 C7 C8 . -2.1(4)
C3 C6 C7 C8 . -177.0(3)
C11 C6 C7 N2 . -175.6(3)
C3 C6 C7 N2 . 9.5(4)
O2 N2 C7 C8 . -152.6(3)
O1 N2 C7 C8 . 25.0(4)
O2 N2 C7 C6 . 21.3(4)
O1 N2 C7 C6 . -161.1(3)
C6 C7 C8 C9 . 1.6(4)
N2 C7 C8 C9 . 175.3(2)
C7 C8 C9 C10 . -2.4(4)
C7 C8 C9 C12 . 179.0(3)
C8 C9 C10 C11 . 3.9(4)
C12 C9 C10 C11 . -177.5(3)
C9 C10 C11 C6 . -4.6(5)
C7 C6 C11 C10 . 3.4(4)
C3 C6 C11 C10 . 178.8(3)
Dy1 O3 C12 O4 . -82.3(4)
Dy1 O3 C12 C9 . 100.1(3)
Dy1 O4 C12 O3 6_554 -10.1(4)
Dy1 O4 C12 C9 6_554 167.59(16)
C10 C9 C12 O3 . 176.6(3)
C8 C9 C12 O3 . -4.9(4)
C10 C9 C12 O4 . -1.2(4)
C8 C9 C12 O4 . 177.3(2)
C17 N3 C13 C14 . 0.0
N3 C13 C14 C15 . 0.0
C13 C14 C15 C16 . 0.0
C13 C14 C15 C18 . -158.5(4)
C14 C15 C16 C17 . 0.0
C18 C15 C16 C17 . 158.2(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 . 171.9(7)
C14A C15A C16A C17A . 0.0
C18 C15A C16A C17A . -173.4(5)
C15A C16A C17A N3A . 0.0
C13A N3A C17A C16A . 0.0
C16 C15 C18 C23 . -112.4(6)
C14 C15 C18 C23 . 46.3(7)
C16 C15 C18 C19 . 59.2(5)
C14 C15 C18 C19 . -142.0(4)
C16 C15 C18 C15A . -151.3(8)
C14 C15 C18 C15A . 7.5(7)
C14A C15A C18 C23 . 43.0(7)
C16A C15A C18 C23 . -144.4(4)
C14A C15A C18 C19 . -119.9(8)
C16A C15A C18 C19 . 52.7(8)
C14A C15A C18 C15 . -165.7(10)
C16A C15A C18 C15 . 6.8(6)
O5A N4A C19 C20 . -134.8(18)
O6A N4A C19 C20 . 64.6(11)
O5A N4A C19 C18 . 12(2)
O6A N4A C19 C18 . -148.1(8)
O5A N4A C19 N4 . 139(2)
O6A N4A C19 N4 . -21.6(7)
C23 C18 C19 C20 . 2.3(7)
C15 C18 C19 C20 . -170.6(4)
C15A C18 C19 C20 . 163.5(7)
C23 C18 C19 N4A . -145.7(7)
C15 C18 C19 N4A . 41.3(7)
C15A C18 C19 N4A . 15.5(11)
C23 C18 C19 N4 . 172.2(4)
C15 C18 C19 N4 . -0.7(6)
C15A C18 C19 N4 . -26.6(10)
O5 N4 C19 C20 . -130.7(6)
O6 N4 C19 C20 . 42.2(9)
O5 N4 C19 N4A . -13.4(9)
O6 N4 C19 N4A . 159.4(11)
O5 N4 C19 C18 . 58.5(8)
O6 N4 C19 C18 . -128.6(7)
N4A C19 C20 C21 . 141.4(7)
C18 C19 C20 C21 . -0.2(7)
N4 C19 C20 C21 . -171.3(4)
C19 C20 C21 C22 . -1.3(6)
C19 C20 C21 C24 . 178.1(4)
C20 C21 C22 C23 . 0.6(5)
C24 C21 C22 C23 . -178.7(3)
C19 C18 C23 C22 . -3.0(7)
C15 C18 C23 C22 . 168.2(5)
C15A C18 C23 C22 . -170.4(5)
C21 C22 C23 C18 . 1.6(6)
Dy1 O7 C24 O8 . 0.5(8)
Dy1 O7 C24 C21 . 179.7(4)
Dy1 O8 C24 O7 6_554 -27.0(6)
Dy1 O8 C24 C21 6_554 153.8(3)
C22 C21 C24 O7 . -168.6(3)
C20 C21 C24 O7 . 12.0(5)
C22 C21 C24 O8 . 10.7(5)
C20 C21 C24 O8 . -168.6(3)
C29 N5 C25 C26 . -4.2(7)
N5 C25 C26 C27 . 8.2(8)
C25 C26 C27 C28 . -6.0(8)
C25 C26 C27 C30 . -173.9(5)
C26 C27 C28 C29 . 0.4(7)
C30 C27 C28 C29 . 168.8(4)
C25 N5 C29 C28 . -0.5(8)
C27 C28 C29 N5 . 2.6(8)
C26 C27 C30 C31 . 91.6(6)
C28 C27 C30 C31 . -75.5(6)
C26 C27 C30 C35 . -84.9(6)
C28 C27 C30 C35 . 107.9(6)
C35 C30 C31 C32 . 0.0(7)
C27 C30 C31 C32 . -176.7(4)
C30 C31 C32 C33 . 2.9(6)
C31 C32 C33 C34 . -4.7(5)
C31 C32 C33 C36 . 175.0(4)
C32 C33 C34 C35 . 3.7(5)
C36 C33 C34 C35 . -176.0(4)
C33 C34 C35 C30 . -0.8(6)
C33 C34 C35 N6 . 179.6(4)
C31 C30 C35 C34 . -1.2(7)
C27 C30 C35 C34 . 175.4(4)
C31 C30 C35 N6 . 178.4(4)
C27 C30 C35 N6 . -5.0(7)
O12 N6 C35 C34 . 176.9(5)
O11 N6 C35 C34 . -1.7(7)
O12 N6 C35 C30 . -2.7(7)
O11 N6 C35 C30 . 178.7(5)
Dy1 O9 C36 O10 . 6.2(5)
Dy1 O9 C36 C33 . -176.1(2)
Dy1 O10 C36 O9 6_554 -98.3(4)
Dy1 O10 C36 C33 6_554 83.9(4)
C34 C33 C36 O9 . 13.1(5)
C32 C33 C36 O9 . -166.6(3)
C34 C33 C36 O10 . -168.9(3)
C32 C33 C36 O10 . 11.4(5)

_cod_database_fobs_code 2021267
