#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:51:50 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179458 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/55/4335563.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_4335563
loop_
_publ_author_name
'Olga Iasco'
'Ghenadie Novitchi'
'Erwann Jeanneau'
'Dominique Luneau'
_publ_section_title
;
 Lanthanide Triangles Sandwiched by Tetranuclear Copper Complexes Afford a
 Family of Hendecanuclear Heterometallic Complexes [LnIII3CuII8] (Ln =
 La-Lu): Synthesis and Magnetostructural Studies
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8723
_journal_page_last               8731
_journal_paper_doi               10.1021/ic4009015
_journal_volume                  52
_journal_year                    2013
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C54 H70 Cl6 Cu8 Dy3 N6 O28, 3(Cl)'
_chemical_formula_sum            'C54 H70 Cl9 Cu8 Dy3 N6 O28'
_chemical_formula_weight         2566.11
_space_group_IT_number           155
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 2"'
_symmetry_space_group_name_H-M   'R 3 2 :H'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   22.089(2)
_cell_length_b                   22.089(2)
_cell_length_c                   20.674(3)
_cell_measurement_reflns_used    3419
_cell_measurement_temperature    100
_cell_measurement_theta_max      66.8846
_cell_measurement_theta_min      3.9993
_cell_volume                     8735.9(17)
_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    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.4685
_diffrn_measured_fraction_theta_full 0.933
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) x-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            12155
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         66.992
_diffrn_reflns_theta_min         4.002
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    13.993
_exptl_absorpt_correction_T_max  0.486
_exptl_absorpt_correction_T_min  0.238
_exptl_absorpt_correction_type   analytical
_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)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_description       plate
_exptl_crystal_F_000             3728.988
_exptl_crystal_size_max          0.178
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.062
_platon_squeeze_details
;
;
_refine_diff_density_max         1.03
_refine_diff_density_min         -0.82
_refine_ls_abs_structure_details 'Flack (1983), 0 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.430(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.8977
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         2881
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0969
_refine_ls_R_factor_gt           0.0803
_refine_ls_shift/su_max          0.0005163
_refine_ls_shift/su_mean         0.0000332
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 0.220E+05 0.153E+06 0.180E+05 0.524E+05 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2125
_refine_ls_wR_factor_gt          0.1866
_refine_ls_wR_factor_ref         0.2125
_reflns_limit_h_max              12
_reflns_limit_h_min              -25
_reflns_limit_k_max              26
_reflns_limit_k_min              0
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                2250
_reflns_number_total             4438
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   3.70
_oxford_diffrn_Wilson_scale      15.16
_oxford_refine_ls_r_factor_ref   0.0969
_oxford_refine_ls_scale          4.61(16)
_oxford_reflns_number_all        2881
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_cod_data_source_file            ic4009015_si_001_08.cif
_cod_data_source_block           '[Dy3Cu]-8'
_cod_original_sg_symbol_H-M      'R 3 2 '
_cod_database_code               4335563
#BEGIN Tags that were not found in dictionaries:
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S 
CONT ENANTIO 
RIDE C   (   1,X'S) H   (6623,X'S) H   (  12,X'S) 
RIDE C   (   3,X'S) H   (  31,X'S) 
RIDE C   (   5,X'S) H   (  52,X'S) H   (  53,X'S) H   (  51,X'S) 
RIDE C   (   6,X'S) H   (  61,X'S) 
RIDE C   (   9,X'S) H   (  91,X'S) 
RIDE O   (   1,X'S) H   (  11,X'S) 
RIDE O   (   4,X'S) H   (  41,X'S) H   (  42,X'S) 
REM TOO MANY H ATOMS ON O   (   6), - 6 
RIDE O   (   6,X'S) H   (  62,X'S) H   (  63,X'S) 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/3,y+2/3,z+2/3
x+2/3,y+1/3,z+1/3
-y,x-y,z
-y+1/3,x-y+2/3,z+2/3
-y+2/3,x-y+1/3,z+1/3
-x+y,-x,z
-x+y+1/3,-x+2/3,z+2/3
-x+y+2/3,-x+1/3,z+1/3
y,x,-z
y+1/3,x+2/3,-z+2/3
y+2/3,x+1/3,-z+1/3
x-y,-y,-z
x-y+1/3,-y+2/3,-z+2/3
x-y+2/3,-y+1/3,-z+1/3
-x,-x+y,-z
-x+1/3,-x+y+2/3,-z+2/3
-x+2/3,-x+y+1/3,-z+1/3
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
C1 C 0.8773(15) 0.2089(15) 0.7527(9) 0.1092 1.0000 Uani . .
C2 C 0.8023(15) 0.1571(14) 0.7547(11) 0.0923 1.0000 Uani . .
C3 C 0.782(2) 0.0850(18) 0.7488(13) 0.1418 1.0000 Uani . .
C4 C 0.715(2) 0.0347(14) 0.7515(15) 0.1240 1.0000 Uani . .
C5 C 0.696(2) -0.0428(14) 0.7454(17) 0.1690 1.0000 Uani . .
C6 C 0.6682(15) 0.0559(11) 0.7535(9) 0.0869 1.0000 Uani . .
C7 C 0.6836(10) 0.1237(9) 0.7581(9) 0.0670 1.0000 Uani . .
C8 C 0.7546(11) 0.1769(10) 0.7608(8) 0.0685 1.0000 Uani . .
C9 C 0.6266(11) 0.1372(9) 0.7636(9) 0.0718 1.0000 Uani . .
N1 N 0.6300(6) 0.1975(6) 0.7604(7) 0.0539 1.0000 Uani . .
Cl1 Cl 0.5445(2) 0.2742(4) 0.6214(2) 0.0969 1.0000 Uani . .
Cl2 Cl 0.3333 -0.0546(7) 0.6667 0.2110 1.0000 Uani S T
O1 O 0.8984(9) 0.2488(10) 0.8111(9) 0.1129 1.0000 Uani . .
O2 O 0.7744(6) 0.2440(6) 0.7686(6) 0.0601 1.0000 Uani . .
O3 O 0.5689(5) 0.1976(6) 0.7672(6) 0.0596 1.0000 Uani . .
O4 O 0.4497(7) 0.0755(7) 0.7321(7) 0.0952 1.0000 Uani . .
O5 O 0.6667 0.3333 0.7190(8) 0.0471 1.0000 Uani S T
O6 O 0.666667(10) 0.333333(10) 0.5325(15) 0.1246 1.0000 Uani S T
Cu1 Cu 0.56928(9) 0.28397(10) 0.74474(9) 0.0469 1.0000 Uani . .
Cu2 Cu 0.6667 0.3333 0.6256(2) 0.0651 1.0000 Uani S T
Dy1 Dy 0.47006(5) 0.13672(5) 0.8333 0.0662 1.0000 Uani S T
H61 H 0.6215 0.0211 0.7518 0.0739 1.0000 Uiso R .
H52 H 0.7119 -0.0489 0.7047 0.1639 1.0000 Uiso R .
H53 H 0.7170 -0.0555 0.7787 0.1640 1.0000 Uiso R .
H51 H 0.6461 -0.0719 0.7477 0.1640 1.0000 Uiso R .
H31 H 0.8169 0.0728 0.7444 0.1070 1.0000 Uiso R .
H11 H 0.9247 0.2441 0.8357 0.1023 1.0000 Uiso R .
H6623 H 0.9051 0.1868 0.7446 0.0857 1.0000 Uiso R .
H12 H 0.8831 0.2402 0.7179 0.0860 1.0000 Uiso R .
H91 H 0.5816 0.0985 0.7665 0.0540 1.0000 Uiso R .
H63 H 0.6896 0.3666 0.5137 0.1151 0.3330 Uiso R .
H62 H 0.6542 0.2973 0.5063 0.1151 0.3330 Uiso R .
H41 H 0.4770 0.1028 0.7055 0.0959 1.0000 Uiso R .
H42 H 0.4171 0.0422 0.7134 0.0959 1.0000 Uiso R .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.3639 0.7018 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cu -1.9646 0.5888 13.3380 3.5828 7.1676 0.2470 5.6158 11.3966 1.6735 64.8126
1.1910 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Dy -9.8046 9.8477 26.5070 2.1802 17.6383 0.2022 14.5596 12.1899 2.9658 111.8740
4.2973 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 . C1 O1 . 110.4(15) yes
C2 . C1 H6623 . 111.4 no
O1 . C1 H6623 . 111.2 no
C2 . C1 H12 . 105.8 no
O1 . C1 H12 . 107.6 no
H6623 . C1 H12 . 110.2 no
C1 . C2 C3 . 118(2) yes
C1 . C2 C8 . 121(2) yes
C3 . C2 C8 . 121(3) yes
C2 . C3 C4 . 121(2) yes
C2 . C3 H31 . 119.4 no
C4 . C3 H31 . 119.5 no
C3 . C4 C5 . 120(3) yes
C3 . C4 C6 . 116(2) yes
C5 . C4 C6 . 124(3) yes
C4 . C5 H52 . 108.1 no
C4 . C5 H53 . 111.2 no
H52 . C5 H53 . 108.8 no
C4 . C5 H51 . 109.4 no
H52 . C5 H51 . 109.7 no
H53 . C5 H51 . 109.6 no
C4 . C6 C7 . 125(3) yes
C4 . C6 H61 . 116.4 no
C7 . C6 H61 . 118.4 no
C6 . C7 C8 . 118.6(18) yes
C6 . C7 C9 . 118.1(19) yes
C8 . C7 C9 . 123.2(15) yes
C7 . C8 C2 . 117.0(19) yes
C7 . C8 O2 . 122.7(15) yes
C2 . C8 O2 . 120(2) yes
C7 . C9 N1 . 127.1(18) yes
C7 . C9 H91 . 117.3 no
N1 . C9 H91 . 115.4 no
C9 . N1 Cu1 4_655 123.8(12) yes
C9 . N1 O3 . 116.7(14) yes
Cu1 4_655 N1 O3 . 119.5(9) yes
C9 . N1 Cu1 . 152.8(13) yes
Cu1 4_655 N1 Cu1 . 82.3(4) yes
O3 . N1 Cu1 . 37.7(6) yes
Cu1 . Cl1 Cu2 . 77.33(16) yes
C1 . O1 Dy1 17_656 120.6(12) yes
C1 . O1 H11 . 118.8 no
Dy1 17_656 O1 H11 . 120.5 no
C8 . O2 Dy1 17_656 131.9(11) yes
C8 . O2 Cu1 4_655 123.9(12) yes
Dy1 17_656 O2 Cu1 4_655 102.4(4) yes
N1 . O3 Cu1 4_655 36.2(6) yes
N1 . O3 Cu1 . 117.1(8) yes
Cu1 4_655 O3 Cu1 . 81.5(3) yes
N1 . O3 Dy1 . 134.4(9) yes
Cu1 4_655 O3 Dy1 . 153.7(5) yes
Cu1 . O3 Dy1 . 104.3(4) yes
Dy1 . O4 H41 . 108.0 no
Dy1 . O4 H42 . 137.9 no
H41 . O4 H42 . 109.6 no
Cu1 4_655 O5 Cu1 7_665 112.8(4) yes
Cu1 4_655 O5 Cu1 . 112.8(4) yes
Cu1 7_665 O5 Cu1 . 112.8(4) yes
Cu1 4_655 O5 Cu2 . 105.9(5) yes
Cu1 7_665 O5 Cu2 . 105.9(5) yes
Cu1 . O5 Cu2 . 105.9(5) yes
H62 4_655 O6 H62 7_665 86.4 no
H62 4_655 O6 H63 4_655 108.4 no
H62 7_665 O6 H63 4_655 31.7 no
H62 4_655 O6 H63 7_665 66.2 no
H62 7_665 O6 H63 7_665 108.4 no
H63 4_655 O6 H63 7_665 96.2 no
H62 4_655 O6 Cu2 . 127.7 no
H62 7_665 O6 Cu2 . 127.7 no
H63 4_655 O6 Cu2 . 120.7 no
H63 7_665 O6 Cu2 . 120.7 no
H62 4_655 O6 H63 . 31.7 no
H62 7_665 O6 H63 . 66.2 no
H63 4_655 O6 H63 . 96.2 no
H63 7_665 O6 H63 . 96.2 no
Cu2 . O6 H63 . 120.7 no
H62 4_655 O6 H62 . 86.4 no
H62 7_665 O6 H62 . 86.4 no
H63 4_655 O6 H62 . 66.2 no
H63 7_665 O6 H62 . 31.7 no
Cu2 . O6 H62 . 127.7 no
H63 . O6 H62 . 108.4 no
Cu1 7_665 Cu1 Cu1 4_655 60.000(8) yes
Cu1 7_665 Cu1 Cl1 . 98.40(14) yes
Cu1 4_655 Cu1 Cl1 . 99.78(12) yes
Cu1 7_665 Cu1 O2 7_665 151.5(3) yes
Cu1 4_655 Cu1 O2 7_665 142.3(3) yes
Cl1 . Cu1 O2 7_665 94.1(4) yes
Cu1 7_665 Cu1 O3 . 119.7(3) yes
Cu1 4_655 Cu1 O3 . 61.6(3) yes
Cl1 . Cu1 O3 . 104.7(4) yes
O2 7_665 Cu1 O3 . 81.1(4) yes
Cu1 7_665 Cu1 N1 7_665 61.0(4) yes
Cu1 4_655 Cu1 N1 7_665 120.1(4) yes
Cl1 . Cu1 N1 7_665 97.9(4) yes
O2 7_665 Cu1 N1 7_665 92.1(5) yes
O3 . Cu1 N1 7_665 156.7(5) yes
Cu1 7_665 Cu1 O5 . 33.6(2) yes
Cu1 4_655 Cu1 O5 . 33.6(2) yes
Cl1 . Cu1 O5 . 84.6(5) yes
O2 7_665 Cu1 O5 . 174.8(4) yes
O3 . Cu1 O5 . 94.4(3) yes
Cu1 7_665 Cu1 N1 . 96.2(2) yes
Cu1 4_655 Cu1 N1 . 36.7(2) yes
Cl1 . Cu1 N1 . 101.9(3) yes
O2 7_665 Cu1 N1 . 106.2(4) yes
O3 . Cu1 N1 . 25.1(3) yes
Cu1 7_665 Cu1 O3 7_665 36.9(2) yes
Cu1 4_655 Cu1 O3 7_665 95.8(2) yes
Cl1 . Cu1 O3 7_665 102.2(3) yes
O2 7_665 Cu1 O3 7_665 115.3(4) yes
O3 . Cu1 O3 7_665 147.2(5) yes
Cu1 7_665 Cu1 Cu2 . 58.50(5) yes
Cu1 4_655 Cu1 Cu2 . 58.50(5) yes
Cl1 . Cu1 Cu2 . 47.64(12) yes
O2 7_665 Cu1 Cu2 . 141.3(3) yes
O3 . Cu1 Cu2 . 101.3(3) yes
Cu1 7_665 Cu1 Dy1 . 143.23(4) yes
Cu1 4_655 Cu1 Dy1 . 99.94(8) yes
Cl1 . Cu1 Dy1 . 116.15(16) yes
O2 7_665 Cu1 Dy1 . 43.0(3) yes
O3 . Cu1 Dy1 . 41.9(3) yes
N1 7_665 Cu1 O5 . 93.1(4) yes
N1 7_665 Cu1 N1 . 151.8(5) yes
O5 . Cu1 N1 . 69.3(3) yes
N1 7_665 Cu1 O3 7_665 24.3(4) yes
O5 . Cu1 O3 7_665 69.9(3) yes
N1 . Cu1 O3 7_665 129.7(3) yes
N1 7_665 Cu1 Cu2 . 97.9(4) yes
O5 . Cu1 Cu2 . 36.9(5) yes
N1 . Cu1 Cu2 . 81.3(3) yes
O3 7_665 Cu1 Cu2 . 83.4(2) yes
N1 7_665 Cu1 Dy1 . 121.7(4) yes
O5 . Cu1 Dy1 . 133.5(2) yes
N1 . Cu1 Dy1 . 66.0(2) yes
O3 7_665 Cu1 Dy1 . 134.9(2) yes
Cu2 . Cu1 Dy1 . 140.16(7) yes
Cu1 . Cu2 Cu1 4_655 63.00(9) yes
Cu1 . Cu2 Cu1 7_665 63.00(9) yes
Cu1 4_655 Cu2 Cu1 7_665 63.00(9) yes
Cu1 . Cu2 Cl1 . 55.03(13) yes
Cu1 4_655 Cu2 Cl1 . 110.16(19) yes
Cu1 7_665 Cu2 Cl1 . 108.49(17) yes
Cu1 . Cu2 Cl1 4_655 108.49(17) yes
Cu1 4_655 Cu2 Cl1 4_655 55.03(13) yes
Cu1 7_665 Cu2 Cl1 4_655 110.16(19) yes
Cl1 . Cu2 Cl1 4_655 119.86(2) yes
Cu1 . Cu2 Cl1 7_665 110.16(19) yes
Cu1 4_655 Cu2 Cl1 7_665 108.49(17) yes
Cu1 7_665 Cu2 Cl1 7_665 55.03(13) yes
Cl1 . Cu2 Cl1 7_665 119.86(2) yes
Cl1 4_655 Cu2 Cl1 7_665 119.86(2) yes
Cu1 . Cu2 O5 . 37.11(6) yes
Cu1 4_655 Cu2 O5 . 37.11(6) yes
Cu1 7_665 Cu2 O5 . 37.11(6) yes
Cl1 . Cu2 O5 . 92.12(15) yes
Cl1 4_655 Cu2 O5 . 92.12(15) yes
Cu1 . Cu2 O6 . 142.89(6) yes
Cu1 4_655 Cu2 O6 . 142.89(6) yes
Cu1 7_665 Cu2 O6 . 142.89(6) yes
Cl1 . Cu2 O6 . 87.88(15) yes
Cl1 4_655 Cu2 O6 . 87.88(15) yes
Cl1 7_665 Cu2 O5 . 92.12(15) yes
Cl1 7_665 Cu2 O6 . 87.88(15) yes
O5 . Cu2 O6 . 179.994 yes
Cu1 11_546 Dy1 Cu1 . 73.94(6) yes
Cu1 11_546 Dy1 O4 11_546 85.4(4) yes
Cu1 . Dy1 O4 11_546 132.7(4) yes
Cu1 11_546 Dy1 O4 . 132.7(4) yes
Cu1 . Dy1 O4 . 85.4(4) yes
O4 11_546 Dy1 O4 . 136.1(7) yes
Cu1 11_546 Dy1 O1 17_656 106.6(5) yes
Cu1 . Dy1 O1 17_656 148.7(4) yes
O4 11_546 Dy1 O1 17_656 77.7(6) yes
O4 . Dy1 O1 17_656 71.4(6) yes
Cu1 11_546 Dy1 O1 7_665 148.7(4) yes
Cu1 . Dy1 O1 7_665 106.6(5) yes
O4 11_546 Dy1 O1 7_665 71.4(6) yes
O4 . Dy1 O1 7_665 77.7(6) yes
O1 17_656 Dy1 O1 7_665 89.0(10) yes
Cu1 11_546 Dy1 O2 17_656 34.5(2) yes
Cu1 . Dy1 O2 17_656 99.7(2) yes
O4 11_546 Dy1 O2 17_656 84.2(5) yes
O4 . Dy1 O2 17_656 114.1(5) yes
O1 17_656 Dy1 O2 17_656 72.6(5) yes
Cu1 11_546 Dy1 O2 7_665 99.7(2) yes
Cu1 . Dy1 O2 7_665 34.5(2) yes
O4 11_546 Dy1 O2 7_665 114.1(5) yes
O4 . Dy1 O2 7_665 84.2(5) yes
O1 17_656 Dy1 O2 7_665 152.2(5) yes
Cu1 11_546 Dy1 O3 11_546 33.9(3) yes
Cu1 . Dy1 O3 11_546 68.2(3) yes
O4 11_546 Dy1 O3 11_546 71.0(4) yes
O4 . Dy1 O3 11_546 152.6(4) yes
O1 17_656 Dy1 O3 11_546 129.3(5) yes
Cu1 11_546 Dy1 O3 . 68.2(3) yes
Cu1 . Dy1 O3 . 33.9(3) yes
O4 11_546 Dy1 O3 . 152.6(4) yes
O4 . Dy1 O3 . 71.0(4) yes
O1 17_656 Dy1 O3 . 116.1(5) yes
O1 7_665 Dy1 O2 17_656 152.2(5) yes
O1 7_665 Dy1 O2 7_665 72.6(5) yes
O2 17_656 Dy1 O2 7_665 131.5(5) yes
O1 7_665 Dy1 O3 11_546 116.1(5) yes
O2 17_656 Dy1 O3 11_546 65.5(4) yes
O2 7_665 Dy1 O3 11_546 78.3(4) yes
O1 7_665 Dy1 O3 . 129.3(5) yes
O2 17_656 Dy1 O3 . 78.3(4) yes
O2 7_665 Dy1 O3 . 65.5(4) yes
O3 11_546 Dy1 O3 . 82.5(6) yes
H62 4_655 H63 O6 . 89.2 no
H63 7_665 H62 O6 . 59.1 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . 1.47(4) yes
C1 O1 . 1.43(3) yes
C1 H6623 . 0.969 no
C1 H12 . 0.960 no
C2 C3 . 1.43(4) yes
C2 C8 . 1.33(2) yes
C3 C4 . 1.34(5) yes
C3 H31 . 0.929 no
C4 C5 . 1.55(3) yes
C4 C6 . 1.34(4) yes
C5 H52 . 0.949 no
C5 H53 . 0.952 no
C5 H51 . 0.954 no
C6 C7 . 1.36(2) yes
C6 H61 . 0.930 no
C7 C8 . 1.41(3) yes
C7 C9 . 1.44(3) yes
C8 O2 . 1.33(2) yes
C9 N1 . 1.300(19) yes
C9 H91 . 0.934 no
N1 Cu1 4_655 1.947(11) yes
N1 O3 . 1.358(14) yes
N1 Cu1 . 2.847(12) yes
Cl1 Cu1 . 2.594(5) yes
Cl1 Cu2 . 2.339(5) yes
O1 Dy1 17_656 2.398(13) yes
O1 H11 . 0.816 no
O2 Dy1 17_656 2.381(12) yes
O2 Cu1 4_655 1.978(11) yes
O3 Cu1 4_655 2.870(9) yes
O3 Cu1 . 1.958(11) yes
O3 Dy1 . 2.347(9) yes
O4 Dy1 . 2.409(14) yes
O4 H41 . 0.816 no
O4 H42 . 0.825 no
O5 Cu1 4_655 1.938(5) yes
O5 Cu1 7_665 1.938(5) yes
O5 Cu1 . 1.938(5) yes
O5 Cu2 . 1.931(17) yes
O6 H62 4_655 0.884 no
O6 H62 7_665 0.884 no
O6 H63 4_655 0.759 no
O6 H63 7_665 0.759 no
O6 Cu2 . 1.93(3) yes
O6 H63 . 0.759 no
O6 H62 . 0.884 no
Cu1 Cu1 7_665 3.227(3) yes
Cu1 Cu1 4_655 3.227(3) yes
Cu1 Cu2 . 3.088(4) yes
Cu1 Dy1 . 3.407(2) yes
H63 H62 4_655 0.464 no
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.008 0.459 -0.009 4538 1138 ' '
