#------------------------------------------------------------------------------
#$Date: 2016-03-05 11:10:16 +0200 (Sat, 05 Mar 2016) $
#$Revision: 177758 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/39/7223926.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_7223926
loop_
_publ_author_name
'Gawai, U. P.'
'Khawal, H. A.'
'Shripathi, T.'
'Dole, B. N.'
_publ_section_title
;
 A study on the synthesis, pair distribution function and diverse
 properties of cobalt doped ZnS nanowires
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              1439
_journal_paper_doi               10.1039/C5CE02253C
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C28 H28 Cu2 Dy N5 O20'
_chemical_formula_weight         1044.14
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_update_record
;
2003-08-19 deposited with the CCDC.
2016-01-15 downloaded from the CCDC.
;
_cell_angle_alpha                94.881(4)
_cell_angle_beta                 102.916(3)
_cell_angle_gamma                101.498(3)
_cell_formula_units_Z            2
_cell_length_a                   9.6720(9)
_cell_length_b                   13.729(1)
_cell_length_c                   13.997(1)
_cell_measurement_reflns_used    5545
_cell_measurement_temperature    183.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     1758.8(2)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SAPI91
_diffrn_detector_area_resol_mean 14.62
_diffrn_measured_fraction_theta_full 0.9620
_diffrn_measured_fraction_theta_max 0.9620
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13964
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    3.397
_exptl_absorpt_correction_T_max  0.712
_exptl_absorpt_correction_T_min  0.712
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.971
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Platelet
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.30
_refine_diff_density_min         -1.08
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     514
_refine_ls_number_reflns         7716
_refine_ls_R_factor_gt           0.0321
_refine_ls_shift/su_max          0.0008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²) + (0.06500(Max(Fo²,0) + 2Fc²)/3)²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0957
_reflns_number_gt                6950
_reflns_number_total             7716
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c5ce02253c2.cif
_cod_data_source_block           '_Cu2Dy(9")'
_cod_depositor_comments          'Adding full bibliography for 7223926.cif.'
_cod_original_cell_volume        1758.8148
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C28 H28 Cu2 Dy N5 O20 '
_cod_database_code               7223926
_audit_block_doi                 10.5517/cc79m26
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_calc_flag
_atom_site_refinement_flags
Dy Dy 0.24405(1) 0.242347(9) -0.001021(8) 0.01465(5) Uani 1.00 d .
Cu(1) Cu 0.29575(5) 0.39646(4) 0.23420(3) 0.0266(1) Uani 1.00 d .
Cu(2) Cu 0.18731(4) 0.08399(3) -0.23445(3) 0.01751(9) Uani 1.00 d .
O(1) O 0.1872(3) 0.4736(3) 0.2955(2) 0.0503(9) Uani 1.00 d .
O(2) O 0.1446(2) 0.3481(2) 0.1146(2) 0.0260(6) Uani 1.00 d .
O(3) O 0.0935(2) 0.1742(2) -0.1722(2) 0.0171(5) Uani 1.00 d .
O(4) O 0.0265(2) 0.0263(2) -0.3449(2) 0.0264(6) Uani 1.00 d .
O(5) O 0.2829(2) -0.0105(2) -0.2877(2) 0.0253(6) Uani 1.00 d .
O(6) O 0.3262(2) 0.1195(2) -0.1078(2) 0.0197(5) Uani 1.00 d .
O(7) O 0.4039(2) 0.3276(2) 0.1618(2) 0.0185(5) Uani 1.00 d .
O(8) O 0.4577(3) 0.4621(2) 0.3406(2) 0.0333(7) Uani 1.00 d .
O(9) O 0.2590(3) 0.4108(2) -0.0471(2) 0.0391(7) Uani 1.00 d .
O(10) O 0.4172(3) 0.3356(2) -0.0807(2) 0.0388(8) Uani 1.00 d .
O(11) O 0.4215(3) 0.4871(2) -0.1160(2) 0.0454(8) Uani 1.00 d .
O(12) O 0.0442(3) 0.1273(2) 0.0379(2) 0.0392(7) Uani 1.00 d .
O(13) O 0.2561(3) 0.1043(2) 0.0979(2) 0.0337(7) Uani 1.00 d .
O(14) O 0.0713(4) 0.0250(3) 0.1465(3) 0.058(1) Uani 1.00 d .
O(15) O 0.5186(3) 0.1641(2) -0.3982(2) 0.0408(8) Uani 1.00 d .
O(16) O 0.4309(4) 0.2501(3) -0.5068(3) 0.076(1) Uani 1.00 d .
O(17) O 0.6585(3) 0.2478(2) -0.4770(2) 0.0552(10) Uani 1.00 d .
O(18) O 0.2945(3) 0.1964(2) -0.3180(2) 0.0479(9) Uani 1.00 d .
O(19) O 0.2453(4) 0.2581(4) 0.3150(3) 0.080(1) Uani 1.00 d .
O(20) O -0.0152(6) 0.1946(4) 0.3605(4) 0.039(1) Uani 0.50 d P
O(20') O -0.013(1) 0.3370(8) 0.4024(8) 0.094(3) Uani 0.50 d P
N(1) N -0.0153(3) 0.2873(2) -0.0639(2) 0.0166(6) Uani 1.00 d .
N(2) N 0.5078(3) 0.2082(2) 0.0574(2) 0.0164(6) Uani 1.00 d .
N(3) N 0.3683(3) 0.4141(2) -0.0832(2) 0.0240(7) Uani 1.00 d .
N(4) N 0.1228(3) 0.0835(2) 0.0965(2) 0.0275(7) Uani 1.00 d .
N(5) N 0.5351(3) 0.2212(3) -0.4618(2) 0.0317(8) Uani 1.00 d .
C(1) C -0.0003(5) 0.5517(4) 0.3173(3) 0.044(1) Uani 1.00 d .
C(2) C 0.0647(4) 0.4867(3) 0.2563(3) 0.0311(9) Uani 1.00 d .
C(3) C -0.0151(4) 0.4454(3) 0.1590(3) 0.0263(8) Uani 1.00 d .
C(4) C 0.0270(3) 0.3820(2) 0.0953(2) 0.0185(7) Uani 1.00 d .
C(5) C -0.0675(3) 0.3466(2) -0.0067(2) 0.0179(7) Uani 1.00 d .
C(6) C -0.1997(3) 0.3745(3) -0.0389(3) 0.0255(8) Uani 1.00 d .
C(7) C -0.2802(3) 0.3402(3) -0.1350(3) 0.0294(8) Uani 1.00 d .
C(8) C -0.2290(3) 0.2781(3) -0.1944(3) 0.0277(8) Uani 1.00 d .
C(9) C -0.0965(3) 0.2531(2) -0.1566(2) 0.0179(7) Uani 1.00 d .
C(10) C -0.0358(3) 0.1837(2) -0.2149(2) 0.0177(7) Uani 1.00 d .
C(11) C -0.1205(4) 0.1354(3) -0.3059(2) 0.0244(8) Uani 1.00 d .
C(12) C -0.0883(3) 0.0586(3) -0.3653(2) 0.0235(7) Uani 1.00 d .
C(13) C -0.1986(4) 0.0094(3) -0.4592(3) 0.0382(10) Uani 1.00 d .
C(14) C 0.4857(4) -0.0672(3) -0.3177(3) 0.0295(9) Uani 1.00 d .
C(15) C 0.4158(4) -0.0075(2) -0.2562(2) 0.0224(7) Uani 1.00 d .
C(16) C 0.5038(3) 0.0481(3) -0.1647(2) 0.0229(8) Uani 1.00 d .
C(17) C 0.4560(3) 0.1024(2) -0.0967(2) 0.0176(7) Uani 1.00 d .
C(18) C 0.5581(3) 0.1462(2) 0.0007(2) 0.0172(7) Uani 1.00 d .
C(19) C 0.6927(3) 0.1216(2) 0.0314(2) 0.0222(7) Uani 1.00 d .
C(20) C 0.7790(3) 0.1639(3) 0.1237(3) 0.0259(8) Uani 1.00 d .
C(21) C 0.7308(3) 0.2287(3) 0.1816(2) 0.0244(8) Uani 1.00 d .
C(22) C 0.5948(3) 0.2494(2) 0.1467(2) 0.0180(7) Uani 1.00 d .
C(23) C 0.5335(3) 0.3176(2) 0.2052(2) 0.0193(7) Uani 1.00 d .
C(24) C 0.6137(4) 0.3638(3) 0.2979(3) 0.0278(8) Uani 1.00 d .
C(25) C 0.5752(4) 0.4346(2) 0.3604(2) 0.0243(8) Uani 1.00 d .
C(26) C 0.6813(4) 0.4803(3) 0.4570(3) 0.0331(9) Uani 1.00 d .
C(27) C 0.2871(5) 0.2965(3) -0.3226(4) 0.052(1) Uani 1.00 d .
C(28) C -0.0341(9) 0.2456(5) 0.4533(5) 0.090(2) Uani 1.00 d .
H(1) H -0.0631 0.5116 0.3477 0.0483 Uiso 1.00 calc .
H(2) H 0.0766 0.5960 0.3655 0.0483 Uiso 1.00 calc .
H(3) H -0.0520 0.5900 0.2746 0.0483 Uiso 1.00 calc .
H(4) H -0.1049 0.4643 0.1354 0.0310 Uiso 1.00 calc .
H(5) H -0.2325 0.4162 0.0046 0.0299 Uiso 1.00 calc .
H(6) H -0.3694 0.3592 -0.1588 0.0357 Uiso 1.00 calc .
H(7) H -0.2831 0.2525 -0.2604 0.0331 Uiso 1.00 calc .
H(8) H -0.2087 0.1561 -0.3309 0.0277 Uiso 1.00 calc .
H(9) H -0.2554 0.0554 -0.4838 0.0442 Uiso 1.00 calc .
H(10) H -0.1509 -0.0101 -0.5077 0.0442 Uiso 1.00 calc .
H(11) H -0.2612 -0.0482 -0.4465 0.0442 Uiso 1.00 calc .
H(12) H 0.5213 -0.0286 -0.3639 0.0321 Uiso 1.00 calc .
H(13) H 0.4158 -0.1259 -0.3533 0.0321 Uiso 1.00 calc .
H(14) H 0.5643 -0.0879 -0.2766 0.0321 Uiso 1.00 calc .
H(15) H 0.6033 0.0465 -0.1492 0.0270 Uiso 1.00 calc .
H(16) H 0.7241 0.0772 -0.0109 0.0255 Uiso 1.00 calc .
H(17) H 0.8711 0.1491 0.1474 0.0296 Uiso 1.00 calc .
H(18) H 0.7890 0.2582 0.2451 0.0277 Uiso 1.00 calc .
H(19) H 0.7031 0.3456 0.3224 0.0323 Uiso 1.00 calc .
H(20) H 0.7771 0.4960 0.4472 0.0380 Uiso 1.00 calc .
H(21) H 0.6778 0.4328 0.5031 0.0380 Uiso 1.00 calc .
H(22) H 0.6572 0.5388 0.4822 0.0380 Uiso 1.00 calc .
H(23) H 0.3690 0.1795 -0.3501 0.0031 Uiso 1.00 calc .
H(24) H 0.2245 0.3142 -0.2815 0.0646 Uiso 1.00 calc .
H(25) H 0.3801 0.3396 -0.2984 0.0646 Uiso 1.00 calc .
H(26) H 0.2461 0.3061 -0.3882 0.0646 Uiso 1.00 calc .
H(27) H 0.2314 0.3049 0.3479 0.0031 Uiso 1.00 calc .
H(28) H 0.1764 0.1923 0.3077 0.0031 Uiso 1.00 calc .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
Cu Cu 0.320 1.265
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Dy Dy -0.189 4.410
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
N N 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
O O 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O(2) Dy O(3) 119.67(7) yes
O(2) Dy O(6) 172.98(7) yes
O(2) Dy O(7) 60.11(7) yes
O(2) Dy O(9) 69.82(8) yes
O(2) Dy O(10) 115.63(8) yes
O(2) Dy O(12) 74.39(9) yes
O(2) Dy O(13) 96.20(8) yes
O(2) Dy N(1) 59.46(7) yes
O(2) Dy N(2) 120.46(7) yes
O(3) Dy O(6) 60.14(7) yes
O(3) Dy O(7) 173.62(6) yes
O(3) Dy O(9) 88.54(9) yes
O(3) Dy O(10) 86.00(9) yes
O(3) Dy O(12) 80.22(8) yes
O(3) Dy O(13) 109.11(8) yes
O(3) Dy N(1) 60.25(7) yes
O(3) Dy N(2) 119.86(7) yes
O(6) Dy O(7) 120.98(7) yes
O(6) Dy O(9) 116.86(8) yes
O(6) Dy O(10) 71.35(8) yes
O(6) Dy O(12) 98.90(8) yes
O(6) Dy O(13) 77.72(8) yes
O(6) Dy N(1) 120.16(7) yes
O(6) Dy N(2) 60.41(7) yes
O(7) Dy O(9) 85.48(9) yes
O(7) Dy O(10) 88.54(9) yes
O(7) Dy O(12) 105.38(8) yes
O(7) Dy O(13) 77.04(8) yes
O(7) Dy N(1) 118.84(7) yes
O(7) Dy N(2) 60.60(7) yes
O(9) Dy O(10) 51.64(8) yes
O(9) Dy O(12) 130.27(8) yes
O(9) Dy O(13) 161.6(1) yes
O(9) Dy N(1) 66.11(8) yes
O(9) Dy N(2) 110.41(8) yes
O(10) Dy O(12) 165.9(1) yes
O(10) Dy O(13) 132.17(8) yes
O(10) Dy N(1) 109.16(8) yes
O(10) Dy N(2) 67.51(8) yes
O(12) Dy O(13) 51.74(8) yes
O(12) Dy N(1) 66.31(8) yes
O(12) Dy N(2) 117.21(8) yes
O(13) Dy N(1) 117.81(8) yes
O(13) Dy N(2) 65.67(8) yes
N(1) Dy N(2) 176.47(6) yes
O(1) Cu(1) O(2) 95.4(1) yes
O(1) Cu(1) O(7) 174.1(1) yes
O(1) Cu(1) O(8) 85.4(1) yes
O(1) Cu(1) O(19) 95.5(2) yes
O(2) Cu(1) O(7) 81.86(9) yes
O(2) Cu(1) O(8) 170.2(1) yes
O(2) Cu(1) O(19) 97.2(1) yes
O(7) Cu(1) O(8) 96.4(1) yes
O(7) Cu(1) O(19) 90.0(1) yes
O(8) Cu(1) O(19) 92.4(1) yes
O(3) Cu(2) O(4) 97.23(9) yes
O(3) Cu(2) O(5) 175.73(10) yes
O(3) Cu(2) O(6) 81.32(9) yes
O(3) Cu(2) O(18) 96.06(9) yes
O(4) Cu(2) O(5) 84.95(10) yes
O(4) Cu(2) O(6) 166.7(1) yes
O(4) Cu(2) O(18) 94.1(1) yes
O(5) Cu(2) O(6) 95.72(9) yes
O(5) Cu(2) O(18) 87.4(1) yes
O(6) Cu(2) O(18) 99.1(1) yes
Cu(1) O(1) C(2) 125.7(2) yes
Dy O(2) Cu(1) 107.83(9) yes
Dy O(2) C(4) 128.9(2) yes
Cu(1) O(2) C(4) 122.1(2) yes
Dy O(3) Cu(2) 109.54(9) yes
Dy O(3) C(10) 129.2(2) yes
Cu(2) O(3) C(10) 120.8(2) yes
Cu(2) O(4) C(12) 123.6(2) yes
Cu(2) O(5) C(15) 122.8(2) yes
Dy O(6) Cu(2) 109.00(9) yes
Dy O(6) C(17) 127.8(2) yes
Cu(2) O(6) C(17) 120.5(2) yes
Dy O(7) Cu(1) 110.09(9) yes
Dy O(7) C(23) 128.7(2) yes
Cu(1) O(7) C(23) 120.3(2) yes
Cu(1) O(8) C(25) 123.5(2) yes
Dy O(9) N(3) 96.8(2) yes
Dy O(10) N(3) 97.3(2) yes
Dy O(12) N(4) 96.2(2) yes
Dy O(13) N(4) 95.9(2) yes
Cu(2) O(18) C(27) 129.7(3) yes
Dy N(1) C(5) 122.0(2) yes
Dy N(1) C(9) 120.6(2) yes
C(5) N(1) C(9) 117.3(3) yes
Dy N(2) C(18) 121.4(2) yes
Dy N(2) C(22) 121.0(2) yes
C(18) N(2) C(22) 117.5(3) yes
O(9) N(3) O(10) 114.2(3) yes
O(9) N(3) O(11) 122.4(3) yes
O(10) N(3) O(11) 123.4(3) yes
O(12) N(4) O(13) 115.2(3) yes
O(12) N(4) O(14) 121.6(3) yes
O(13) N(4) O(14) 123.3(3) yes
O(15) N(5) O(16) 119.4(4) yes
O(15) N(5) O(17) 118.9(3) yes
O(16) N(5) O(17) 121.7(4) yes
O(1) C(2) C(1) 117.0(3) yes
O(1) C(2) C(3) 124.3(3) yes
C(1) C(2) C(3) 118.7(3) yes
C(2) C(3) C(4) 125.7(3) yes
O(2) C(4) C(3) 126.1(3) yes
O(2) C(4) C(5) 114.5(3) yes
C(3) C(4) C(5) 119.4(3) yes
N(1) C(5) C(4) 114.9(3) yes
N(1) C(5) C(6) 123.2(3) yes
C(4) C(5) C(6) 121.8(3) yes
C(5) C(6) C(7) 118.6(3) yes
C(6) C(7) C(8) 119.0(3) yes
C(7) C(8) C(9) 119.1(3) yes
N(1) C(9) C(8) 122.8(3) yes
N(1) C(9) C(10) 114.7(2) yes
C(8) C(9) C(10) 122.4(3) yes
O(3) C(10) C(9) 114.8(3) yes
O(3) C(10) C(11) 126.7(3) yes
C(9) C(10) C(11) 118.5(3) yes
C(10) C(11) C(12) 126.0(3) yes
O(4) C(12) C(11) 124.8(3) yes
O(4) C(12) C(13) 116.5(3) yes
C(11) C(12) C(13) 118.7(3) yes
O(5) C(15) C(14) 117.9(3) yes
O(5) C(15) C(16) 124.1(3) yes
C(14) C(15) C(16) 118.0(3) yes
C(15) C(16) C(17) 125.8(3) yes
O(6) C(17) C(16) 126.3(3) yes
O(6) C(17) C(18) 114.6(3) yes
C(16) C(17) C(18) 119.1(3) yes
N(2) C(18) C(17) 114.7(3) yes
N(2) C(18) C(19) 123.1(3) yes
C(17) C(18) C(19) 122.1(3) yes
C(18) C(19) C(20) 118.3(3) yes
C(19) C(20) C(21) 119.4(3) yes
C(20) C(21) C(22) 119.4(3) yes
N(2) C(22) C(21) 122.3(3) yes
N(2) C(22) C(23) 114.8(3) yes
C(21) C(22) C(23) 122.9(3) yes
O(7) C(23) C(22) 114.8(3) yes
O(7) C(23) C(24) 125.7(3) yes
C(22) C(23) C(24) 119.5(3) yes
C(23) C(24) C(25) 126.6(3) yes
O(8) C(25) C(24) 124.2(3) yes
O(8) C(25) C(26) 117.3(3) yes
C(24) C(25) C(26) 118.5(3) yes
O(20) C(28) O(20') 83.5(6) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Dy O(2) 2.550(2) yes
Dy O(3) 2.500(2) yes
Dy O(6) 2.519(2) yes
Dy O(7) 2.491(2) yes
Dy O(9) 2.439(2) yes
Dy O(10) 2.431(2) yes
Dy O(12) 2.435(2) yes
Dy O(13) 2.446(2) yes
Dy N(1) 2.677(3) yes
Dy N(2) 2.647(3) yes
Cu(1) O(1) 1.911(3) yes
Cu(1) O(2) 1.926(2) yes
Cu(1) O(7) 1.929(2) yes
Cu(1) O(8) 1.911(3) yes
Cu(1) O(19) 2.317(4) yes
Cu(2) O(3) 1.933(2) yes
Cu(2) O(4) 1.913(2) yes
Cu(2) O(5) 1.927(2) yes
Cu(2) O(6) 1.927(2) yes
Cu(2) O(18) 2.244(3) yes
O(1) C(2) 1.245(4) yes
O(2) C(4) 1.296(4) yes
O(3) C(10) 1.298(3) yes
O(4) C(12) 1.260(4) yes
O(5) C(15) 1.253(4) yes
O(6) C(17) 1.301(4) yes
O(7) C(23) 1.304(4) yes
O(8) C(25) 1.249(4) yes
O(9) N(3) 1.264(4) yes
O(10) N(3) 1.261(4) yes
O(11) N(3) 1.208(4) yes
O(12) N(4) 1.265(4) yes
O(13) N(4) 1.258(4) yes
O(14) N(4) 1.215(4) yes
O(15) N(5) 1.252(4) yes
O(16) N(5) 1.220(4) yes
O(17) N(5) 1.247(4) yes
O(18) C(27) 1.397(5) yes
O(20) C(28) 1.489(8) yes
O(20') C(28) 1.50(1) yes
N(1) C(5) 1.340(4) yes
N(1) C(9) 1.347(4) yes
N(2) C(18) 1.347(4) yes
N(2) C(22) 1.346(4) yes
C(1) C(2) 1.500(5) yes
C(2) C(3) 1.413(5) yes
C(3) C(4) 1.375(4) yes
C(4) C(5) 1.493(4) yes
C(5) C(6) 1.397(4) yes
C(6) C(7) 1.384(5) yes
C(7) C(8) 1.377(5) yes
C(8) C(9) 1.395(4) yes
C(9) C(10) 1.491(4) yes
C(10) C(11) 1.380(4) yes
C(11) C(12) 1.414(5) yes
C(12) C(13) 1.502(4) yes
C(14) C(15) 1.493(4) yes
C(15) C(16) 1.426(4) yes
C(16) C(17) 1.375(4) yes
C(17) C(18) 1.489(4) yes
C(18) C(19) 1.394(4) yes
C(19) C(20) 1.378(4) yes
C(20) C(21) 1.370(5) yes
C(21) C(22) 1.392(4) yes
C(22) C(23) 1.485(4) yes
C(23) C(24) 1.378(4) yes
C(24) C(25) 1.412(5) yes
C(25) C(26) 1.502(4) yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
Dy O(2) 2.550(2) .
Dy O(3) 2.500(2) .
Dy O(6) 2.519(2) .
Dy N(1) 2.677(3) .
Dy N(2) 2.647(3) .
Cu(2) O(14) 3.195(3) 2_555
O(1) O(20') 3.14(1) .
O(1) C(26) 3.369(4) 2_666
O(3) O(14) 2.972(4) 2_555
O(4) O(20) 3.000(6) 2_555
O(4) O(14) 3.215(4) 2_555
O(4) C(13) 3.559(4) 2_554
O(5) O(20) 3.147(6) 2_555
O(5) C(20) 3.315(4) 2_655
O(5) C(21) 3.447(4) 2_655
O(5) C(13) 3.456(4) 2_554
O(6) C(19) 3.547(4) 2_655
O(7) O(11) 2.963(3) 2_665
O(8) C(26) 3.492(4) 2_666
O(9) C(6) 3.292(4) 2_565
O(9) O(11) 3.362(4) 2_665
O(9) C(3) 3.556(4) 2_565
O(10) C(7) 3.174(4) 1_655
O(10) O(11) 3.372(4) 2_665
O(10) C(6) 3.542(4) 1_655
O(11) C(23) 3.046(4) 2_665
O(11) N(3) 3.077(4) 2_665
O(11) O(11) 3.220(6) 2_665
O(11) C(24) 3.400(5) 2_665
O(12) O(14) 3.024(5) 2_555
O(12) C(20) 3.173(4) 1_455
O(12) N(4) 3.221(4) 2_555
O(12) C(19) 3.366(4) 1_455
O(12) O(12) 3.441(6) 2_555
O(13) C(16) 3.456(4) 2_655
O(14) C(10) 3.077(4) 2_555
O(14) C(11) 3.290(4) 2_555
O(14) C(12) 3.343(4) 2_555
O(14) N(4) 3.534(5) 2_555
O(15) O(18) 2.746(4) .
O(15) C(8) 3.339(4) 1_655
O(15) C(15) 3.351(4) .
O(15) C(27) 3.435(6) .
O(15) C(14) 3.438(5) .
O(15) C(11) 3.553(4) 1_655
O(15) C(13) 3.567(5) 2_554
O(16) O(19) 2.753(5) 1_554
O(16) C(27) 3.266(7) .
O(16) O(18) 3.281(5) .
O(16) C(25) 3.517(5) 1_554
O(17) C(28) 3.334(8) 1_654
O(17) C(26) 3.377(5) 1_554
O(17) C(14) 3.459(5) 2_654
O(17) C(11) 3.513(5) 1_655
O(18) N(5) 3.388(4) .
O(19) O(20) 2.730(7) .
O(19) O(20') 3.34(1) .
O(20) C(21) 3.229(6) 1_455
O(20) C(20) 3.405(6) 1_455
O(20') C(2) 3.12(1) .
O(20') C(1) 3.26(1) .
O(20') C(21) 3.50(1) 1_455
N(3) N(3) 3.389(6) 2_665
N(4) N(4) 3.480(6) 2_555
N(5) C(14) 3.532(4) 2_654
C(2) C(8) 3.570(6) 2_565
C(3) C(21) 3.547(5) 1_455
C(4) C(20) 3.557(5) 1_455
C(5) C(20) 3.512(5) 1_455
C(15) C(21) 3.437(5) 2_655
C(15) C(20) 3.497(5) 2_655
C(17) C(19) 3.415(4) 2_655
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_publ_flag
Dy O(2) Cu(1) O(1) 177.5(1) yes
Dy O(2) Cu(1) O(7) 2.76(10) yes
Dy O(2) Cu(1) O(8) 83.2(6) yes
Dy O(2) Cu(1) O(19) -86.2(1) yes
Dy O(2) C(4) C(3) -174.5(3) yes
Dy O(2) C(4) C(5) 5.5(4) yes
Dy O(3) Cu(2) O(4) 167.5(1) yes
Dy O(3) Cu(2) O(5) 47(1) yes
Dy O(3) Cu(2) O(6) 0.86(9) yes
Dy O(3) Cu(2) O(18) -97.5(1) yes
Dy O(3) C(10) C(9) 6.4(4) yes
Dy O(3) C(10) C(11) -172.3(2) yes
Dy O(6) Cu(2) O(3) -0.85(9) yes
Dy O(6) Cu(2) O(4) -85.5(4) yes
Dy O(6) Cu(2) O(5) -177.76(10) yes
Dy O(6) Cu(2) O(18) 93.9(1) yes
Dy O(6) C(17) C(16) -168.0(2) yes
Dy O(6) C(17) C(18) 12.9(4) yes
Dy O(7) Cu(1) O(1) -65(1) yes
Dy O(7) Cu(1) O(2) -2.9(1) yes
Dy O(7) Cu(1) O(8) -173.2(1) yes
Dy O(7) Cu(1) O(19) 94.4(1) yes
Dy O(7) C(23) C(22) 2.9(4) yes
Dy O(7) C(23) C(24) -176.8(3) yes
Dy O(9) N(3) O(10) 0.5(3) yes
Dy O(9) N(3) O(11) -178.7(3) yes
Dy O(10) N(3) O(9) -0.5(3) yes
Dy O(10) N(3) O(11) 178.7(3) yes
Dy O(12) N(4) O(13) -9.9(3) yes
Dy O(12) N(4) O(14) 170.9(3) yes
Dy O(13) N(4) O(12) 9.8(3) yes
Dy O(13) N(4) O(14) -170.9(3) yes
Dy N(1) C(5) C(4) -2.2(3) yes
Dy N(1) C(5) C(6) 177.3(2) yes
Dy N(1) C(9) C(8) -177.0(2) yes
Dy N(1) C(9) C(10) 4.9(3) yes
Dy N(2) C(18) C(17) 1.9(3) yes
Dy N(2) C(18) C(19) -176.0(2) yes
Dy N(2) C(22) C(21) 176.5(2) yes
Dy N(2) C(22) C(23) -2.8(3) yes
Cu(1) O(1) C(2) C(1) -179.0(3) yes
Cu(1) O(1) C(2) C(3) 0.5(6) yes
Cu(1) O(2) Dy O(3) -175.09(9) yes
Cu(1) O(2) Dy O(6) 98.5(5) yes
Cu(1) O(2) Dy O(7) -2.44(9) yes
Cu(1) O(2) Dy O(9) -99.0(1) yes
Cu(1) O(2) Dy O(10) -74.5(1) yes
Cu(1) O(2) Dy O(12) 116.1(1) yes
Cu(1) O(2) Dy O(13) 68.7(1) yes
Cu(1) O(2) Dy N(1) -172.5(1) yes
Cu(1) O(2) Dy N(2) 3.4(1) yes
Cu(1) O(2) C(4) C(3) -8.4(4) yes
Cu(1) O(2) C(4) C(5) 171.7(2) yes
Cu(1) O(7) Dy O(2) 2.47(9) yes
Cu(1) O(7) Dy O(3) 92.3(5) yes
Cu(1) O(7) Dy O(6) -169.48(8) yes
Cu(1) O(7) Dy O(9) 71.7(1) yes
Cu(1) O(7) Dy O(10) 123.4(1) yes
Cu(1) O(7) Dy O(12) -58.9(1) yes
Cu(1) O(7) Dy O(13) -102.6(1) yes
Cu(1) O(7) Dy N(1) 12.2(1) yes
Cu(1) O(7) Dy N(2) -171.8(1) yes
Cu(1) O(7) C(23) C(22) 170.5(2) yes
Cu(1) O(7) C(23) C(24) -9.1(4) yes
Cu(1) O(8) C(25) C(24) 11.5(5) yes
Cu(1) O(8) C(25) C(26) -168.4(2) yes
Cu(2) O(3) Dy O(2) -172.66(9) yes
Cu(2) O(3) Dy O(6) -0.75(8) yes
Cu(2) O(3) Dy O(7) 101.1(5) yes
Cu(2) O(3) Dy O(9) 121.6(1) yes
Cu(2) O(3) Dy O(10) 70.0(1) yes
Cu(2) O(3) Dy O(12) -107.0(1) yes
Cu(2) O(3) Dy O(13) -63.5(1) yes
Cu(2) O(3) Dy N(1) -175.2(1) yes
Cu(2) O(3) Dy N(2) 8.8(1) yes
Cu(2) O(3) C(10) C(9) 177.9(2) yes
Cu(2) O(3) C(10) C(11) -0.8(4) yes
Cu(2) O(4) C(12) C(11) -6.0(5) yes
Cu(2) O(4) C(12) C(13) 175.4(3) yes
Cu(2) O(5) C(15) C(14) -165.4(2) yes
Cu(2) O(5) C(15) C(16) 15.7(5) yes
Cu(2) O(6) Dy O(2) 91.2(5) yes
Cu(2) O(6) Dy O(3) 0.75(8) yes
Cu(2) O(6) Dy O(7) -171.96(8) yes
Cu(2) O(6) Dy O(9) -70.4(1) yes
Cu(2) O(6) Dy O(10) -95.5(1) yes
Cu(2) O(6) Dy O(12) 74.0(1) yes
Cu(2) O(6) Dy O(13) 121.5(1) yes
Cu(2) O(6) Dy N(1) 6.3(1) yes
Cu(2) O(6) Dy N(2) -169.7(1) yes
Cu(2) O(6) C(17) C(16) -9.0(4) yes
Cu(2) O(6) C(17) C(18) 171.9(2) yes
O(1) Cu(1) O(2) C(4) 8.7(3) yes
O(1) Cu(1) O(7) C(23) 124(1) yes
O(1) Cu(1) O(8) C(25) 167.0(3) yes
O(1) C(2) C(3) C(4) 2.8(7) yes
O(2) Dy O(3) C(10) -0.4(3) yes
O(2) Dy O(6) C(17) -107.9(5) yes
O(2) Dy O(7) C(23) 171.1(3) yes
O(2) Dy O(9) N(3) 151.2(2) yes
O(2) Dy O(10) N(3) -29.5(2) yes
O(2) Dy O(12) N(4) -105.4(2) yes
O(2) Dy O(13) N(4) 58.7(2) yes
O(2) Dy N(1) C(5) 3.3(2) yes
O(2) Dy N(1) C(9) -178.9(2) yes
O(2) Dy N(2) C(18) 174.6(2) yes
O(2) Dy N(2) C(22) -2.9(2) yes
O(2) Cu(1) O(1) C(2) -5.2(4) yes
O(2) Cu(1) O(7) C(23) -172.6(2) yes
O(2) Cu(1) O(8) C(25) -97.9(7) yes
O(2) C(4) C(3) C(2) 1.7(6) yes
O(2) C(4) C(5) N(1) -1.7(4) yes
O(2) C(4) C(5) C(6) 178.7(3) yes
O(3) Dy O(2) C(4) -7.4(3) yes
O(3) Dy O(6) C(17) 161.7(3) yes
O(3) Dy O(7) C(23) -99.0(5) yes
O(3) Dy O(9) N(3) -86.4(2) yes
O(3) Dy O(10) N(3) 91.6(2) yes
O(3) Dy O(12) N(4) 129.8(2) yes
O(3) Dy O(13) N(4) -65.7(2) yes
O(3) Dy N(1) C(5) -179.3(2) yes
O(3) Dy N(1) C(9) -1.5(2) yes
O(3) Dy N(2) C(18) -6.9(2) yes
O(3) Dy N(2) C(22) 175.6(2) yes
O(3) Cu(2) O(4) C(12) 8.9(3) yes
O(3) Cu(2) O(5) C(15) -69(1) yes
O(3) Cu(2) O(6) C(17) -163.4(2) yes
O(3) Cu(2) O(18) C(27) -1.8(4) yes
O(3) C(10) C(9) N(1) -6.9(4) yes
O(3) C(10) C(9) C(8) 174.9(3) yes
O(3) C(10) C(11) C(12) 6.8(6) yes
O(4) Cu(2) O(3) C(10) -5.5(2) yes
O(4) Cu(2) O(5) C(15) 169.9(3) yes
O(4) Cu(2) O(6) C(17) 111.9(4) yes
O(4) Cu(2) O(18) C(27) 95.9(4) yes
O(4) C(12) C(11) C(10) -3.0(6) yes
O(5) Cu(2) O(3) C(10) -125(1) yes
O(5) Cu(2) O(4) C(12) -174.8(3) yes
O(5) Cu(2) O(6) C(17) 19.7(2) yes
O(5) Cu(2) O(18) C(27) -179.3(4) yes
O(5) C(15) C(16) C(17) 2.7(6) yes
O(6) Dy O(2) C(4) -93.8(5) yes
O(6) Dy O(3) C(10) 171.5(3) yes
O(6) Dy O(7) C(23) -0.8(3) yes
O(6) Dy O(9) N(3) -31.2(2) yes
O(6) Dy O(10) N(3) 151.4(2) yes
O(6) Dy O(12) N(4) 72.4(2) yes
O(6) Dy O(13) N(4) -117.8(2) yes
O(6) Dy N(1) C(5) 175.2(2) yes
O(6) Dy N(1) C(9) -7.1(2) yes
O(6) Dy N(2) C(18) 2.7(2) yes
O(6) Dy N(2) C(22) -174.8(2) yes
O(6) Cu(2) O(3) C(10) -172.2(2) yes
O(6) Cu(2) O(4) C(12) 91.7(5) yes
O(6) Cu(2) O(5) C(15) -23.4(3) yes
O(6) Cu(2) O(18) C(27) -84.0(4) yes
O(6) C(17) C(16) C(15) -6.3(6) yes
O(6) C(17) C(18) N(2) -8.7(4) yes
O(6) C(17) C(18) C(19) 169.2(3) yes
O(7) Dy O(2) C(4) 165.3(3) yes
O(7) Dy O(3) C(10) -86.6(5) yes
O(7) Dy O(6) C(17) -11.0(3) yes
O(7) Dy O(9) N(3) 91.4(2) yes
O(7) Dy O(10) N(3) -85.1(2) yes
O(7) Dy O(12) N(4) -53.3(2) yes
O(7) Dy O(13) N(4) 116.0(2) yes
O(7) Dy N(1) C(5) -6.5(3) yes
O(7) Dy N(1) C(9) 171.2(2) yes
O(7) Dy N(2) C(18) -179.6(2) yes
O(7) Dy N(2) C(22) 2.9(2) yes
O(7) Cu(1) O(1) C(2) 57(1) yes
O(7) Cu(1) O(2) C(4) -166.0(3) yes
O(7) Cu(1) O(8) C(25) -18.7(3) yes
O(7) C(23) C(22) N(2) 0.2(4) yes
O(7) C(23) C(22) C(21) -179.1(3) yes
O(7) C(23) C(24) C(25) -4.1(6) yes
O(8) Cu(1) O(1) C(2) 165.1(4) yes
O(8) Cu(1) O(2) C(4) -85.5(7) yes
O(8) Cu(1) O(7) C(23) 17.1(2) yes
O(8) C(25) C(24) C(23) 3.1(6) yes
O(9) Dy O(2) C(4) 68.7(3) yes
O(9) Dy O(3) C(10) -66.1(2) yes
O(9) Dy O(6) C(17) 90.6(2) yes
O(9) Dy O(7) C(23) -119.6(2) yes
O(9) Dy O(10) N(3) 0.3(2) yes
O(9) Dy O(12) N(4) -150.5(2) yes
O(9) Dy O(13) N(4) 97.9(3) yes
O(9) Dy N(1) C(5) -76.5(2) yes
O(9) Dy N(1) C(9) 101.2(2) yes
O(9) Dy N(2) C(18) -107.4(2) yes
O(9) Dy N(2) C(22) 75.1(2) yes
O(10) Dy O(2) C(4) 93.2(3) yes
O(10) Dy O(3) C(10) -117.7(2) yes
O(10) Dy O(6) C(17) 65.4(2) yes
O(10) Dy O(7) C(23) -68.0(2) yes
O(10) Dy O(9) N(3) -0.3(2) yes
O(10) Dy O(12) N(4) 117.5(3) yes
O(10) Dy O(13) N(4) -168.1(2) yes
O(10) Dy N(1) C(5) -105.8(2) yes
O(10) Dy N(1) C(9) 72.0(2) yes
O(10) Dy N(2) C(18) -77.9(2) yes
O(10) Dy N(2) C(22) 104.6(2) yes
O(12) Dy O(2) C(4) -76.1(3) yes
O(12) Dy O(3) C(10) 65.3(2) yes
O(12) Dy O(6) C(17) -125.0(2) yes
O(12) Dy O(7) C(23) 109.8(2) yes
O(12) Dy O(9) N(3) -162.2(2) yes
O(12) Dy O(10) N(3) 103.8(3) yes
O(12) Dy O(13) N(4) -5.9(2) yes
O(12) Dy N(1) C(5) 88.6(2) yes
O(12) Dy N(1) C(9) -93.7(2) yes
O(12) Dy N(2) C(18) 87.4(2) yes
O(12) Dy N(2) C(22) -90.1(2) yes
O(13) Dy O(2) C(4) -123.5(3) yes
O(13) Dy O(3) C(10) 108.8(2) yes
O(13) Dy O(6) C(17) -77.5(2) yes
O(13) Dy O(7) C(23) 66.1(2) yes
O(13) Dy O(9) N(3) 109.1(3) yes
O(13) Dy O(10) N(3) -156.1(2) yes
O(13) Dy O(12) N(4) 5.8(2) yes
O(13) Dy N(1) C(5) 83.5(2) yes
O(13) Dy N(1) C(9) -98.7(2) yes
O(13) Dy N(2) C(18) 92.0(2) yes
O(13) Dy N(2) C(22) -85.5(2) yes
O(18) Cu(2) O(3) C(10) 89.5(2) yes
O(18) Cu(2) O(4) C(12) -87.8(3) yes
O(18) Cu(2) O(5) C(15) 75.5(3) yes
O(18) Cu(2) O(6) C(17) -68.6(2) yes
O(19) Cu(1) O(1) C(2) -102.9(4) yes
O(19) Cu(1) O(2) C(4) 105.0(3) yes
O(19) Cu(1) O(7) C(23) -75.4(2) yes
O(19) Cu(1) O(8) C(25) 71.6(3) yes
N(1) Dy O(2) C(4) -4.8(2) yes
N(1) Dy O(3) C(10) -2.9(2) yes
N(1) Dy O(6) C(17) 167.2(2) yes
N(1) Dy O(7) C(23) -179.1(2) yes
N(1) Dy O(9) N(3) -144.3(2) yes
N(1) Dy O(10) N(3) 35.1(2) yes
N(1) Dy O(12) N(4) -168.5(2) yes
N(1) Dy O(13) N(4) 0.0(2) yes
N(1) Dy N(2) C(18) -97.6(10) yes
N(1) Dy N(2) C(22) 84.9(10) yes
N(1) C(5) C(4) C(3) 178.3(3) yes
N(1) C(5) C(6) C(7) -0.7(5) yes
N(1) C(9) C(8) C(7) -0.1(5) yes
N(1) C(9) C(10) C(11) 172.0(3) yes
N(2) Dy O(2) C(4) 171.1(2) yes
N(2) Dy O(3) C(10) -178.9(2) yes
N(2) Dy O(6) C(17) -8.7(2) yes
N(2) Dy O(7) C(23) -3.1(2) yes
N(2) Dy O(9) N(3) 35.1(2) yes
N(2) Dy O(10) N(3) -143.7(2) yes
N(2) Dy O(12) N(4) 11.2(2) yes
N(2) Dy O(13) N(4) 179.4(2) yes
N(2) Dy N(1) C(5) -86.5(10) yes
N(2) Dy N(1) C(9) 91.2(10) yes
N(2) C(18) C(17) C(16) 172.1(3) yes
N(2) C(18) C(19) C(20) -0.8(5) yes
N(2) C(22) C(21) C(20) -0.2(5) yes
N(2) C(22) C(23) C(24) 179.9(3) yes
C(1) C(2) C(3) C(4) -177.7(4) yes
C(2) C(3) C(4) C(5) -178.3(3) yes
C(3) C(4) C(5) C(6) -1.2(5) yes
C(4) C(5) N(1) C(9) 179.9(3) yes
C(4) C(5) C(6) C(7) 178.9(3) yes
C(5) N(1) C(9) C(8) 0.9(4) yes
C(5) N(1) C(9) C(10) -177.3(3) yes
C(5) C(6) C(7) C(8) 1.4(5) yes
C(6) C(5) N(1) C(9) -0.5(4) yes
C(6) C(7) C(8) C(9) -1.1(6) yes
C(7) C(8) C(9) C(10) 177.9(3) yes
C(8) C(9) C(10) C(11) -6.2(5) yes
C(9) C(10) C(11) C(12) -171.9(3) yes
C(10) C(11) C(12) C(13) 175.7(3) yes
C(14) C(15) C(16) C(17) -176.2(3) yes
C(15) C(16) C(17) C(18) 172.7(3) yes
C(16) C(17) C(18) C(19) -9.9(4) yes
C(17) C(18) N(2) C(22) 179.5(3) yes
C(17) C(18) C(19) C(20) -178.5(3) yes
C(18) N(2) C(22) C(21) -1.1(4) yes
C(18) N(2) C(22) C(23) 179.6(3) yes
C(18) C(19) C(20) C(21) -0.5(5) yes
C(19) C(18) N(2) C(22) 1.6(4) yes
C(19) C(20) C(21) C(22) 1.0(5) yes
C(20) C(21) C(22) C(23) 179.1(3) yes
C(21) C(22) C(23) C(24) 0.6(5) yes
C(22) C(23) C(24) C(25) 176.2(3) yes
C(23) C(24) C(25) C(26) -177.0(3) yes
C(23) C(24) C(25) C(26) -177.0(3) yes
