#------------------------------------------------------------------------------
#$Date: 2019-11-24 23:48:06 +0200 (Sun, 24 Nov 2019) $
#$Revision: 239737 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/70/4517093.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_4517093
loop_
_publ_author_name
'Liu, Ke'
'Zhou, Jing-Min'
'Li, Hui-Min'
'Xu, Na'
'Cheng, Peng'
_publ_section_title
;
 A Series of CuII--LnIII Metal--Organic Frameworks Based on
 2,2′-Bipyridine-3,3′-dicarboxylic Acid: Syntheses,
 Structures, and Magnetic Properties
;
_journal_issue                   12
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              6409
_journal_paper_doi               10.1021/cg5012617
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C48 H36 Cu3 Dy1 N9 O25'
_chemical_formula_sum            'C48 H36 Cu3 Dy N9 O25'
_chemical_formula_weight         1492.01
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-08-23
_audit_creation_method
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;
_cell_angle_alpha                92.957(5)
_cell_angle_beta                 105.125(6)
_cell_angle_gamma                110.694(6)
_cell_formula_units_Z            2
_cell_length_a                   12.1832(9)
_cell_length_b                   14.8529(9)
_cell_length_c                   15.1970(9)
_cell_measurement_temperature    124.60(10)
_cell_measurement_theta_max      29.0222
_cell_measurement_theta_min      2.5408
_cell_volume                     2451.8(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      124.60(10)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -23.00   92.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       18.7135   19.0000 -150.0000 115

#__ type_ start__ end____ width___ exp.time_
  2 omega   -4.00   61.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       18.7135  -99.0000  -30.0000 65

#__ type_ start__ end____ width___ exp.time_
  3 omega    4.00   91.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       18.7135   37.0000   90.0000 87

#__ type_ start__ end____ width___ exp.time_
  4 omega  -90.00  -34.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -19.2604  179.0000  150.0000 56

#__ type_ start__ end____ width___ exp.time_
  5 omega  -33.00    1.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -19.2604  -84.0000   82.0000 34

#__ type_ start__ end____ width___ exp.time_
  6 omega  -37.00   12.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -19.2604  -84.0000  158.0000 49

;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0312144000
_diffrn_orient_matrix_UB_12      0.0087082000
_diffrn_orient_matrix_UB_13      -0.0340063000
_diffrn_orient_matrix_UB_21      -0.0449928000
_diffrn_orient_matrix_UB_22      0.0156992000
_diffrn_orient_matrix_UB_23      -0.0266574000
_diffrn_orient_matrix_UB_31      0.0354199000
_diffrn_orient_matrix_UB_32      0.0484909000
_diffrn_orient_matrix_UB_33      0.0230513000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0653
_diffrn_reflns_av_sigmaI/netI    0.1007
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16645
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    2.896
_exptl_absorpt_correction_T_max  0.749
_exptl_absorpt_correction_T_min  0.714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.021
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         9.404
_refine_diff_density_min         -2.169
_refine_diff_density_rms         0.355
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     769
_refine_ls_number_reflns         8472
_refine_ls_number_restraints     223
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1268
_refine_ls_R_factor_gt           0.1136
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0605P)²+242.3737P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2738
_refine_ls_wR_factor_ref         0.2825
_reflns_number_gt                7098
_reflns_number_total             8472
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5012617_si_002.cif
_cod_data_source_block           10-DyCu3
_cod_original_sg_symbol_Hall     '-p 1'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4517093
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_theta     26.32
_reflns_odcompleteness_iscentric 1
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uains(C32) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uains(N2) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uains(C7) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uains(C19) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uains(C26) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uains(C2) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uains(C45) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uains(C14) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uains(C17) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uains(N3) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uains(O7) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uains(O15) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uains(N4) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uains(C31) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uains(N5) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uains(N7) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uains(O1) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uains(O10) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uains(C25) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uains(O14) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uains(C18) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uains(C1) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uains(C28) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uains(C40) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uains(C12) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uains(C22) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uains(C27) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uains(C46) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uains(C4) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uains(C16) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uains(C21) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uains(C31) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uains(C48) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uains(O3) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uains(O9) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uains(C33) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
3.a Rotating group:
 O9(H9a,H9b), O10(H10a,H10b),O11(H11a,H11b), O12(H12a,H12b), O22(H22a,H22b)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C15(H15), C16(H16),
 C17(H17), C20(H20), C21(H21), C22(H22), C27(H27), C28(H28), C29(H29), 
C32(H32), C33(H33), C34(H34), C39(H39), C40(H40), C41(H41), C44(H44), 
C45(H45), C46(H46)
;
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
C1 C 0.1437(14) 1.1598(11) 0.6190(11) 0.008(3) Uani 1 1 d U
C2 C 0.1738(15) 1.0689(12) 0.6362(12) 0.014(3) Uani 1 1 d U
C3 C 0.1704(16) 1.0338(13) 0.7196(13) 0.020(4) Uani 1 1 d .
H3 H 0.1652 1.0718 0.7678 0.024 Uiso 1 1 calc R
C4 C 0.1745(18) 0.9426(14) 0.7311(14) 0.023(4) Uani 1 1 d U
H4 H 0.1787 0.9208 0.7877 0.027 Uiso 1 1 calc R
C5 C 0.1723(17) 0.8859(14) 0.6554(12) 0.019(4) Uani 1 1 d .
H5 H 0.1670 0.8223 0.6598 0.023 Uiso 1 1 calc R
C6 C 0.1843(15) 1.0115(12) 0.5658(11) 0.012(3) Uani 1 1 d .
C7 C 0.2031(13) 1.0390(11) 0.4776(10) 0.006(3) Uani 1 1 d U
C8 C 0.1645(17) 0.9729(14) 0.3238(12) 0.020(4) Uani 1 1 d .
H8 H 0.1294 0.9190 0.2773 0.024 Uiso 1 1 calc RD
C9 C 0.2267(17) 1.0630(13) 0.3045(13) 0.019(4) Uani 1 1 d .
H9 H 0.2338 1.0703 0.2455 0.023 Uiso 1 1 calc R
C10 C 0.2791(17) 1.1434(14) 0.3748(13) 0.020(4) Uani 1 1 d .
H10 H 0.3213 1.2049 0.3629 0.024 Uiso 1 1 calc R
C11 C 0.2684(16) 1.1315(13) 0.4606(13) 0.020(4) Uani 1 1 d .
C12 C 0.3386(16) 1.2219(13) 0.5325(12) 0.018(4) Uani 1 1 d U
C13 C 0.3576(15) 0.7918(12) 0.4671(12) 0.013(3) Uani 1 1 d .
C14 C 0.3906(15) 0.8165(12) 0.5718(11) 0.010(3) Uani 1 1 d U
C15 C 0.4478(18) 0.9159(13) 0.6075(12) 0.019(4) Uani 1 1 d .
H15 H 0.4596 0.9618 0.5680 0.023 Uiso 1 1 calc R
C16 C 0.4866(16) 0.9456(13) 0.7017(12) 0.018(4) Uani 1 1 d U
H16 H 0.5247 1.0114 0.7266 0.021 Uiso 1 1 calc R
C17 C 0.4674(16) 0.8748(13) 0.7587(12) 0.016(4) Uani 1 1 d U
H17 H 0.4956 0.8950 0.8223 0.019 Uiso 1 1 calc R
C18 C 0.3702(14) 0.7503(12) 0.6331(11) 0.010(3) Uani 1 1 d U
C19 C 0.3057(14) 0.6415(11) 0.6071(11) 0.007(3) Uani 1 1 d U
C20 C 0.3121(16) 0.4932(13) 0.6407(12) 0.015(4) Uani 1 1 d .
H20 H 0.3497 0.4595 0.6797 0.019 Uiso 1 1 calc R
C21 C 0.2189(15) 0.4419(12) 0.5632(11) 0.013(3) Uani 1 1 d U
H21 H 0.1939 0.3746 0.5492 0.015 Uiso 1 1 calc R
C22 C 0.1632(15) 0.4913(12) 0.5068(11) 0.013(3) Uani 1 1 d U
H22 H 0.0992 0.4578 0.4536 0.016 Uiso 1 1 calc R
C23 C 0.2021(14) 0.5932(11) 0.5288(11) 0.009(3) Uani 1 1 d .
C24 C 0.1288(14) 0.6449(12) 0.4697(11) 0.011(3) Uani 1 1 d .
C25 C 0.3374(15) 0.8513(12) 1.0331(11) 0.012(3) Uani 1 1 d U
C26 C 0.4400(14) 0.8289(12) 1.0121(11) 0.010(3) Uani 1 1 d U
C27 C 0.5617(15) 0.9001(12) 1.0470(11) 0.013(3) Uani 1 1 d U
H27 H 0.5779 0.9533 1.0903 0.015 Uiso 1 1 calc R
C28 C 0.6537(15) 0.8918(12) 1.0182(12) 0.014(3) Uani 1 1 d U
H28 H 0.7335 0.9380 1.0413 0.017 Uiso 1 1 calc R
C29 C 0.6248(15) 0.8106(12) 0.9520(12) 0.013(3) Uani 1 1 d .
H29 H 0.6861 0.8059 0.9284 0.016 Uiso 1 1 calc R
C30 C 0.4231(14) 0.7452(13) 0.9565(12) 0.013(3) Uani 1 1 d .
C31 C 0.3084(14) 0.6538(11) 0.9229(11) 0.007(3) Uani 1 1 d U
C32 C 0.2013(15) 0.5273(12) 0.7986(12) 0.012(3) Uani 1 1 d U
H32 H 0.1973 0.4951 0.7431 0.014 Uiso 1 1 calc R
C33 C 0.1060(17) 0.4875(14) 0.8407(13) 0.021(4) Uani 1 1 d U
H33 H 0.0346 0.4343 0.8097 0.025 Uiso 1 1 calc R
C34 C 0.1230(15) 0.5302(13) 0.9286(12) 0.016(4) Uani 1 1 d .
H34 H 0.0657 0.5020 0.9593 0.020 Uiso 1 1 calc R
C35 C 0.2239(16) 0.6144(12) 0.9716(11) 0.013(3) Uani 1 1 d .
C36 C 0.2374(15) 0.6524(12) 1.0697(11) 0.012(3) Uani 1 1 d .
C37 C -0.3964(17) 0.5203(13) 0.8582(12) 0.018(4) Uani 1 1 d .
C41 C -0.1210(8) 0.7280(7) 1.0895(5) 0.016(4) Uani 1 1 d G
H41 H -0.0614 0.7704 1.1409 0.019 Uiso 1 1 calc R
N8 N -0.0965(7) 0.7243(6) 1.0053(6) 0.011(3) Uani 1 1 d GU
C42 C -0.1855(9) 0.6609(7) 0.9283(5) 0.010(3) Uani 1 1 d G
C38 C -0.2989(8) 0.6012(7) 0.9356(6) 0.013(3) Uani 1 1 d G
C39 C -0.3233(7) 0.6048(7) 1.0198(7) 0.018(4) Uani 1 1 d G
H39 H -0.3992 0.5649 1.0247 0.021 Uiso 1 1 calc R
C40 C -0.2344(10) 0.6682(8) 1.0967(6) 0.020(4) Uani 1 1 d GU
H40 H -0.2507 0.6707 1.1531 0.024 Uiso 1 1 calc R
C43 C -0.1445(14) 0.6737(11) 0.8460(12) 0.011(3) Uani 1 1 d .
C44 C 0.0276(16) 0.7042(13) 0.7952(12) 0.018(4) Uani 1 1 d .
H44 H 0.1117 0.7194 0.8096 0.021 Uiso 1 1 calc R
C45 C -0.0405(16) 0.6862(13) 0.7031(12) 0.016(4) Uani 1 1 d U
H45 H -0.0038 0.6861 0.6565 0.019 Uiso 1 1 calc R
C46 C -0.1651(16) 0.6682(13) 0.6823(13) 0.019(4) Uani 1 1 d U
H46 H -0.2129 0.6596 0.6215 0.023 Uiso 1 1 calc R
C47 C -0.2183(15) 0.6631(11) 0.7563(12) 0.012(3) Uani 1 1 d .
C48 C -0.3515(15) 0.6524(12) 0.7272(11) 0.010(3) Uani 1 1 d U
N1 N 0.1776(13) 0.9195(10) 0.5752(9) 0.012(3) Uani 1 1 d .
N2 N 0.1539(12) 0.9616(10) 0.4065(9) 0.011(3) Uani 1 1 d U
N3 N 0.4108(13) 0.7797(10) 0.7269(10) 0.014(3) Uani 1 1 d U
N4 N 0.3519(12) 0.5899(10) 0.6630(9) 0.010(3) Uani 1 1 d U
N5 N 0.5141(12) 0.7408(9) 0.9220(9) 0.007(3) Uani 1 1 d U
N6 N 0.2946(12) 0.6094(10) 0.8385(9) 0.012(3) Uani 1 1 d .
N7 N -0.0213(13) 0.7010(10) 0.8636(10) 0.013(3) Uani 1 1 d U
N9 N -0.0092(14) 0.9506(12) 0.8989(10) 0.021(4) Uani 1 1 d .
O1 O 0.1809(10) 1.2243(9) 0.6921(8) 0.017(3) Uani 1 1 d U
O2 O 0.0805(11) 1.1625(9) 0.5431(8) 0.017(3) Uani 1 1 d .
O3 O 0.4011(12) 1.2091(10) 0.6086(9) 0.023(3) Uani 1 1 d U
O4 O 0.3341(13) 1.2981(9) 0.5087(10) 0.027(3) Uani 1 1 d .
O5 O 0.3777(10) 0.7205(8) 0.4346(8) 0.014(3) Uani 1 1 d .
O6 O 0.3096(12) 0.8431(9) 0.4216(8) 0.021(3) Uani 1 1 d .
O7 O 0.1240(10) 0.7181(8) 0.5097(7) 0.010(2) Uani 1 1 d U
O8 O 0.0758(10) 0.6067(8) 0.3860(7) 0.012(2) Uani 1 1 d .
O9 O 0.4452(14) 0.5704(10) 0.3921(9) 0.028(3) Uani 1 1 d U
H9A H 0.3958 0.5619 0.4278 0.043 Uiso 1 1 d R
H9B H 0.5220 0.5935 0.4294 0.043 Uiso 1 1 d R
O10 O 0.2017(11) 0.5925(10) 0.2611(9) 0.022(3) Uani 1 1 d U
H10A H 0.1604 0.6184 0.2211 0.033 Uiso 1 1 d R
H10B H 0.1821 0.5963 0.3124 0.033 Uiso 1 1 d R
O11 O 0.5777(11) 0.6847(10) 0.2293(8) 0.020(3) Uani 1 1 d .
H11A H 0.5712 0.6268 0.2076 0.029 Uiso 1 1 d R
H11B H 0.6482 0.7121 0.2722 0.029 Uiso 1 1 d R
O14 O 0.3421(10) 0.6814(8) 1.1266(8) 0.013(2) Uani 1 1 d U
O15 O 0.1405(11) 0.6447(10) 1.0882(9) 0.024(3) Uani 1 1 d U
O16 O 0.2303(11) 0.8059(9) 0.9746(8) 0.017(3) Uani 1 1 d .
O17 O 0.3613(11) 0.9101(9) 1.1037(9) 0.020(3) Uani 1 1 d .
O18 O -0.3568(11) 0.4826(8) 0.8034(8) 0.015(3) Uani 1 1 d .
O19 O -0.5036(11) 0.5008(9) 0.8569(8) 0.017(3) Uani 1 1 d .
O20 O -0.3845(10) 0.6902(8) 0.7899(8) 0.013(2) Uani 1 1 d .
O21 O -0.4176(11) 0.6132(9) 0.6494(8) 0.019(3) Uani 1 1 d .
O22 O 0.1355(11) 0.8732(9) 1.1073(8) 0.020(3) Uani 1 1 d .
H22A H 0.1013 0.9174 1.1072 0.029 Uiso 1 1 d R
H22B H 0.2164 0.9064 1.1211 0.029 Uiso 1 1 d R
O23 O 0.0722(12) 0.9163(9) 0.9115(10) 0.025(3) Uani 1 1 d .
O24 O 0.0132(12) 1.0348(9) 0.8758(9) 0.023(3) Uani 1 1 d .
O25 O -0.1101(12) 0.9068(12) 0.9122(10) 0.031(3) Uani 1 1 d .
Cu1 Cu 0.06863(18) 0.78372(15) 0.98951(14) 0.0127(5) Uani 1 1 d .
Cu2 Cu 0.44770(17) 0.65786(14) 0.79494(13) 0.0092(4) Uani 1 1 d .
Cu3 Cu 0.11745(18) 0.83349(14) 0.45203(13) 0.0109(4) Uani 1 1 d .
Dy1 Dy 0.41647(7) 0.67430(6) 0.28934(5) 0.0102(2) Uani 1 1 d .
O12 O 0.3666(16) 0.8132(11) 0.2715(10) 0.037(4) Uani 1 1 d .
H12A H 0.3056 0.8035 0.2200 0.055 Uiso 1 1 d R
H12B H 0.3427 0.8293 0.3186 0.055 Uiso 1 1 d R
O13 O 0.0275(10) 0.7562(8) 0.3270(7) 0.012(2) Uani 1 1 d .
H13A H -0.0045 0.6914 0.3284 0.018 Uiso 1 1 d R
H13B H 0.0754 0.7637 0.2894 0.018 Uiso 1 1 d RD
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'
Cu Cu 0.3201 1.2651 '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
O2 C1 O1 125.7(15) . .
O2 C1 C2 119.7(14) . .
O1 C1 C2 114.3(14) . .
C6 C2 C3 118.6(16) . .
C6 C2 C1 121.5(15) . .
C3 C2 C1 119.0(14) . .
C4 C3 C2 120.6(16) . .
C5 C4 C3 117.5(18) . .
N1 C5 C4 122.2(17) . .
N1 C6 C2 119.8(16) . .
N1 C6 C7 113.0(13) . .
C2 C6 C7 127.2(15) . .
N2 C7 C11 118.4(14) . .
N2 C7 C6 113.9(13) . .
C11 C7 C6 127.6(14) . .
N2 C8 C9 121.2(17) . .
C8 C9 C10 118.9(17) . .
C11 C10 C9 119.8(17) . .
C10 C11 C7 119.8(16) . .
C10 C11 C12 114.7(17) . .
C7 C11 C12 125.3(17) . .
O4 C12 O3 128.4(18) . .
O4 C12 C11 116.4(17) . .
O3 C12 C11 115.0(17) . .
O6 C13 O5 126.4(16) . .
O6 C13 C14 115.5(14) . .
O5 C13 C14 118.0(15) . .
C18 C14 C15 118.4(15) . .
C18 C14 C13 126.4(15) . .
C15 C14 C13 115.2(15) . .
C16 C15 C14 119.6(17) . .
C15 C16 C17 118.6(17) . .
N3 C17 C16 123.3(16) . .
N3 C18 C14 121.8(15) . .
N3 C18 C19 112.3(14) . .
C14 C18 C19 125.9(14) . .
N4 C19 C23 119.8(14) . .
N4 C19 C18 115.5(13) . .
C23 C19 C18 124.7(14) . .
N4 C20 C21 122.9(17) . .
C22 C21 C20 118.4(16) . .
C21 C22 C23 120.2(15) . .
C22 C23 C19 117.5(14) . .
C22 C23 C24 118.7(14) . .
C19 C23 C24 123.7(14) . .
O7 C24 O8 126.9(15) . .
O7 C24 C23 116.7(14) . .
O8 C24 C23 116.3(14) . .
O17 C25 O16 125.8(15) . .
O17 C25 C26 119.1(15) . .
O16 C25 C26 115.1(14) . .
C30 C26 C27 117.4(14) . .
C30 C26 C25 124.3(15) . .
C27 C26 C25 118.3(14) . .
C28 C27 C26 121.0(15) . .
C27 C28 C29 117.6(16) . .
N5 C29 C28 122.6(15) . .
N5 C30 C26 120.5(15) . .
N5 C30 C31 112.1(14) . .
C26 C30 C31 127.3(15) . .
N6 C31 C35 121.5(14) . .
N6 C31 C30 112.5(14) . .
C35 C31 C30 126.0(14) . .
N6 C32 C33 120.1(15) . .
C34 C33 C32 118.1(17) . .
C33 C34 C35 121.1(17) . .
C34 C35 C31 117.4(15) . .
C34 C35 C36 116.9(15) . .
C31 C35 C36 125.6(14) . .
O14 C36 O15 125.6(15) . .
O14 C36 C35 117.5(14) . .
O15 C36 C35 116.7(14) . .
O19 C37 O18 128.0(16) . .
O19 C37 C38 115.8(13) . .
O18 C37 C38 116.2(14) . .
N8 C41 C40 120.0 . .
C42 N8 C41 120.0 . .
C42 N8 Cu1 114.5(5) . .
C41 N8 Cu1 124.4(5) . .
N8 C42 C38 120.0 . .
N8 C42 C43 111.1(9) . .
C38 C42 C43 128.7(9) . .
C39 C38 C42 120.0 . .
C39 C38 C37 115.9(9) . .
C42 C38 C37 123.6(9) . .
C40 C39 C38 120.0 . .
C39 C40 C41 120.0 . .
N7 C43 C47 119.9(15) . .
N7 C43 C42 113.7(14) . .
C47 C43 C42 126.3(14) . .
N7 C44 C45 123.2(16) . .
C44 C45 C46 118.0(16) . .
C45 C46 C47 118.8(16) . .
C43 C47 C46 118.9(15) . .
C43 C47 C48 126.5(15) . .
C46 C47 C48 114.5(14) . .
O21 C48 O20 125.2(15) . .
O21 C48 C47 120.1(14) . .
O20 C48 C47 114.7(14) . .
C5 N1 C6 120.7(14) . .
C5 N1 Cu3 124.1(12) . .
C6 N1 Cu3 111.7(11) . .
C8 N2 C7 121.8(15) . .
C8 N2 Cu3 123.2(12) . .
C7 N2 Cu3 112.2(10) . .
C17 N3 C18 118.2(15) . .
C17 N3 Cu2 126.9(12) . .
C18 N3 Cu2 108.1(10) . .
C19 N4 C20 120.6(14) . .
C19 N4 Cu2 116.1(10) . .
C20 N4 Cu2 121.2(12) . .
C29 N5 C30 119.9(14) . .
C29 N5 Cu2 122.8(11) . .
C30 N5 Cu2 112.7(10) . .
C32 N6 C31 121.3(14) . .
C32 N6 Cu2 122.0(11) . .
C31 N6 Cu2 114.8(10) . .
C44 N7 C43 120.6(15) . .
C44 N7 Cu1 124.0(12) . .
C43 N7 Cu1 110.6(11) . .
O23 N9 O25 122.0(17) . .
O23 N9 O24 119.0(15) . .
O25 N9 O24 119.0(16) . .
C12 O3 Dy1 126.3(12) . 2_676
C13 O5 Dy1 135.0(11) . .
C24 O7 Cu3 124.5(11) . .
C36 O14 Dy1 133.4(11) . 1_556
C25 O16 Cu1 128.9(10) . .
C37 O18 Dy1 137.6(11) . 2_566
C48 O20 Cu2 126.3(10) . 1_455
N9 O23 Cu1 123.6(12) . .
O16 Cu1 O22 94.0(5) . .
O16 Cu1 N8 164.2(5) . .
O22 Cu1 N8 93.4(4) . .
O16 Cu1 N7 93.1(5) . .
O22 Cu1 N7 170.7(5) . .
N8 Cu1 N7 81.3(5) . .
O16 Cu1 O23 86.4(5) . .
O22 Cu1 O23 89.1(5) . .
N8 Cu1 O23 107.6(4) . .
N7 Cu1 O23 85.3(5) . .
O20 Cu2 N5 89.8(5) 1_655 .
O20 Cu2 N4 100.1(5) 1_655 .
N5 Cu2 N4 166.5(5) . .
O20 Cu2 N6 161.5(5) 1_655 .
N5 Cu2 N6 79.9(5) . .
N4 Cu2 N6 92.7(5) . .
O20 Cu2 N3 98.2(5) 1_655 .
N5 Cu2 N3 91.6(5) . .
N4 Cu2 N3 78.1(5) . .
N6 Cu2 N3 97.4(5) . .
O13 Cu3 O7 93.5(5) . .
O13 Cu3 N2 93.9(5) . .
O7 Cu3 N2 166.5(5) . .
O13 Cu3 N1 167.9(5) . .
O7 Cu3 N1 92.6(5) . .
N2 Cu3 N1 82.2(6) . .
O9 Dy1 O11 97.8(5) . .
O9 Dy1 O3 85.1(5) . 2_676
O11 Dy1 O3 72.0(4) . 2_676
O9 Dy1 O12 142.9(5) . .
O11 Dy1 O12 110.6(5) . .
O3 Dy1 O12 81.5(5) 2_676 .
O9 Dy1 O10 88.1(5) . .
O11 Dy1 O10 142.8(4) . .
O3 Dy1 O10 145.2(4) 2_676 .
O12 Dy1 O10 83.6(5) . .
O9 Dy1 O18 74.0(4) . 2_566
O11 Dy1 O18 73.5(4) . 2_566
O3 Dy1 O18 136.5(4) 2_676 2_566
O12 Dy1 O18 136.0(5) . 2_566
O10 Dy1 O18 72.9(4) . 2_566
O9 Dy1 O14 143.1(4) . 1_554
O11 Dy1 O14 74.1(4) . 1_554
O3 Dy1 O14 123.9(4) 2_676 1_554
O12 Dy1 O14 70.3(4) . 1_554
O10 Dy1 O14 79.3(4) . 1_554
O18 Dy1 O14 69.2(4) 2_566 1_554
O9 Dy1 O5 69.6(4) . .
O11 Dy1 O5 141.1(4) . .
O3 Dy1 O5 70.3(4) 2_676 .
O12 Dy1 O5 73.2(4) . .
O10 Dy1 O5 75.3(4) . .
O18 Dy1 O5 131.8(4) 2_566 .
O14 Dy1 O5 137.3(4) 1_554 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.22(2) .
C1 O1 1.296(19) .
C1 C2 1.54(2) .
C2 C6 1.39(2) .
C2 C3 1.40(3) .
C3 C4 1.39(3) .
C4 C5 1.38(3) .
C5 N1 1.35(2) .
C6 N1 1.36(2) .
C6 C7 1.47(2) .
C7 N2 1.38(2) .
C7 C11 1.40(2) .
C8 N2 1.31(2) .
C8 C9 1.37(3) .
C9 C10 1.40(3) .
C10 C11 1.36(3) .
C11 C12 1.51(2) .
C12 O4 1.22(2) .
C12 O3 1.27(2) .
C13 O6 1.25(2) .
C13 O5 1.272(19) .
C13 C14 1.53(2) .
C14 C18 1.39(2) .
C14 C15 1.40(2) .
C15 C16 1.38(2) .
C16 C17 1.39(3) .
C17 N3 1.33(2) .
C18 N3 1.37(2) .
C18 C19 1.50(2) .
C19 N4 1.32(2) .
C19 C23 1.42(2) .
C20 N4 1.34(2) .
C20 C21 1.36(2) .
C21 C22 1.36(2) .
C22 C23 1.41(2) .
C23 C24 1.53(2) .
C24 O7 1.24(2) .
C24 O8 1.263(19) .
C25 O17 1.25(2) .
C25 O16 1.29(2) .
C25 C26 1.51(2) .
C26 C30 1.39(2) .
C26 C27 1.42(2) .
C27 C28 1.35(2) .
C28 C29 1.41(2) .
C29 N5 1.32(2) .
C30 N5 1.36(2) .
C30 C31 1.51(2) .
C31 N6 1.35(2) .
C31 C35 1.40(2) .
C32 N6 1.32(2) .
C32 C33 1.43(2) .
C33 C34 1.38(2) .
C34 C35 1.38(2) .
C35 C36 1.51(2) .
C36 O14 1.25(2) .
C36 O15 1.25(2) .
C37 O19 1.23(2) .
C37 O18 1.26(2) .
C37 C38 1.535(19) .
C41 N8 1.3900 .
C41 C40 1.3900 .
N8 C42 1.3900 .
N8 Cu1 1.975(7) .
C42 C38 1.3900 .
C42 C43 1.462(18) .
C38 C39 1.3900 .
C39 C40 1.3900 .
C43 N7 1.36(2) .
C43 C47 1.39(2) .
C44 N7 1.32(2) .
C44 C45 1.38(2) .
C45 C46 1.39(2) .
C46 C47 1.43(2) .
C47 C48 1.51(2) .
C48 O21 1.22(2) .
C48 O20 1.300(19) .
N1 Cu3 2.012(13) .
N2 Cu3 1.999(14) .
N3 Cu2 2.253(15) .
N4 Cu2 2.034(13) .
N5 Cu2 2.034(12) .
N6 Cu2 2.044(14) .
N7 Cu1 2.021(14) .
N9 O23 1.25(2) .
N9 O25 1.25(2) .
N9 O24 1.27(2) .
O3 Dy1 2.355(13) 2_676
O5 Dy1 2.487(11) .
O7 Cu3 1.982(11) .
O9 Dy1 2.300(14) .
O10 Dy1 2.371(12) .
O11 Dy1 2.334(11) .
O14 Dy1 2.424(11) 1_556
O16 Cu1 1.955(12) .
O18 Dy1 2.423(11) 2_566
O20 Cu2 1.951(11) 1_455
O22 Cu1 1.966(11) .
O23 Cu1 2.343(14) .
Cu2 O20 1.951(11) 1_655
Cu3 O13 1.982(11) .
Dy1 O3 2.355(13) 2_676
Dy1 O12 2.357(14) .
Dy1 O18 2.423(11) 2_566
Dy1 O14 2.424(11) 1_554
