#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:51:50 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179458 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/55/4335565.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_4335565
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 N6 O28 Yb3, 3(Cl)'
_chemical_formula_sum            'C54 H70 Cl9 Cu8 N6 O28 Yb3'
_chemical_formula_weight         2597.73
_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                   22.145(2)
_cell_length_b                   22.145(2)
_cell_length_c                   20.554(2)
_cell_measurement_reflns_used    7685
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.4952
_cell_measurement_theta_min      3.4324
_cell_volume                     8729.3(14)
_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 0.992
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) x-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            22248
_diffrn_reflns_theta_full        25.125
_diffrn_reflns_theta_max         29.559
_diffrn_reflns_theta_min         3.439
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.074
_exptl_absorpt_correction_T_max  0.406
_exptl_absorpt_correction_T_min  0.245
_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    1.482
_exptl_crystal_description       plate
_exptl_crystal_F_000             3764.988
_exptl_crystal_size_max          0.554
_exptl_crystal_size_mid          0.345
_exptl_crystal_size_min          0.305
_platon_squeeze_details
;
;
_refine_diff_density_max         1.01
_refine_diff_density_min         -1.39
_refine_ls_abs_structure_details 'Flack (1983), 0 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.515(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.9002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         4941
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0422
_refine_ls_shift/su_max          0.0028115
_refine_ls_shift/su_mean         0.0000584
_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: 
 0.392E+05 0.162E+06 0.313E+05 0.436E+05 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0780
_refine_ls_wR_factor_gt          0.0699
_refine_ls_wR_factor_ref         0.0780
_reflns_limit_h_max              14
_reflns_limit_h_min              -29
_reflns_limit_k_max              30
_reflns_limit_k_min              0
_reflns_limit_l_max              28
_reflns_limit_l_min              0
_reflns_number_gt                4259
_reflns_number_total             5221
_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   0.0556
_oxford_refine_ls_scale          7.55(11)
_oxford_reflns_number_all        4941
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_cod_data_source_file            ic4009015_si_001_10.cif
_cod_data_source_block           '[Yb3Cu]-10'
_cod_original_sg_symbol_H-M      'R 3 2 '
_cod_database_code               4335565
#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   (  63,X'S) H   (  62,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 0.8818(6) 0.2161(6) 0.7520(4) 0.0736 1.0000 Uani . .
C2 C 0.8058(5) 0.1600(5) 0.7547(4) 0.0569 1.0000 Uani . .
C3 C 0.7839(7) 0.0897(6) 0.7482(4) 0.0880 1.0000 Uani . .
C4 C 0.7171(7) 0.0366(5) 0.7465(5) 0.0775 1.0000 Uani . .
C5 C 0.6997(7) -0.0387(5) 0.7414(6) 0.1265 1.0000 Uani . .
C6 C 0.6688(6) 0.0570(4) 0.7517(4) 0.0663 1.0000 Uani . .
C7 C 0.6842(5) 0.1257(4) 0.7568(3) 0.0486 1.0000 Uani . .
C8 C 0.7558(4) 0.1791(4) 0.7602(3) 0.0471 1.0000 Uani . .
C9 C 0.6274(4) 0.1378(3) 0.7617(3) 0.0428 1.0000 Uani . .
N1 N 0.6310(3) 0.1979(3) 0.7607(2) 0.0313 1.0000 Uani . .
Cl1 Cl 0.54465(12) 0.27583(16) 0.62155(9) 0.0809 1.0000 Uani . .
Cl2 Cl 0.3333 -0.04423(19) 0.6667 0.1550 1.0000 Uani S T
O1 O 0.9005(3) 0.2576(4) 0.8108(3) 0.0702 1.0000 Uani . .
O2 O 0.7748(2) 0.2459(2) 0.7709(2) 0.0384 1.0000 Uani . .
O3 O 0.5693(2) 0.1989(2) 0.7691(2) 0.0426 1.0000 Uani . .
O4 O 0.4548(3) 0.0810(3) 0.7353(2) 0.0614 1.0000 Uani . .
O5 O 0.6667 0.3333 0.7212(3) 0.0261 1.0000 Uani S T
O6 O 0.666667(10) 0.333333(10) 0.5278(5) 0.1294 1.0000 Uani S T
Cu1 Cu 0.56988(3) 0.28395(4) 0.74594(3) 0.0303 1.0000 Uani . .
Cu2 Cu 0.6667 0.3333 0.62565(6) 0.0480 1.0000 Uani S T
Yb1 Yb 0.472298(17) 0.138965(17) 0.8333 0.0452 1.0000 Uani S T
H61 H 0.6220 0.0221 0.7500 0.0739 1.0000 Uiso R .
H52 H 0.7158 -0.0448 0.7007 0.1639 1.0000 Uiso R .
H53 H 0.7210 -0.0514 0.7747 0.1640 1.0000 Uiso R .
H51 H 0.6501 -0.0677 0.7437 0.1640 1.0000 Uiso R .
H31 H 0.8183 0.0776 0.7438 0.1070 1.0000 Uiso R .
H11 H 0.9268 0.2529 0.8353 0.1023 1.0000 Uiso R .
H6623 H 0.9096 0.1940 0.7440 0.0857 1.0000 Uiso R .
H12 H 0.8876 0.2474 0.7172 0.0860 1.0000 Uiso R .
H91 H 0.5824 0.0992 0.7646 0.0540 1.0000 Uiso R .
H63 H 0.6862 0.3701 0.5090 0.1151 0.3330 Uiso R .
H62 H 0.6507 0.3008 0.5016 0.1151 0.3330 Uiso R .
H41 H 0.4821 0.1083 0.7086 0.0959 1.0000 Uiso R .
H42 H 0.4221 0.0477 0.7166 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 0.0033 0.0016 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 0.0061 0.0033 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 0.0106 0.0060 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 0.1484 0.1585 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 0.3201 1.2651 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'
Yb -0.3850 5.5486 28.6641 1.9889 15.4345 0.2571 15.3087 10.6647 2.9896 100.4170
7.5667 '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
Yb1 4_655 C1 C2 . 95.2(4) yes
Yb1 4_655 C1 O1 . 35.7(3) yes
C2 . C1 O1 . 109.8(7) yes
Yb1 4_655 C1 H6623 . 148.4 no
C2 . C1 H6623 . 108.5 no
O1 . C1 H6623 . 114.1 no
Yb1 4_655 C1 H12 . 80.1 no
C2 . C1 H12 . 108.2 no
O1 . C1 H12 . 105.7 no
H6623 . C1 H12 . 110.4 no
C1 . C2 C3 . 122.7(8) yes
C1 . C2 C8 . 119.2(7) yes
C3 . C2 C8 . 118.1(9) yes
C2 . C3 C4 . 126.6(9) yes
C2 . C3 H31 . 117.1 no
C4 . C3 H31 . 116.3 no
C3 . C4 C5 . 121.7(10) yes
C3 . C4 C6 . 114.1(8) yes
C5 . C4 C6 . 124.2(11) yes
C4 . C5 H52 . 108.1 no
C4 . C5 H53 . 112.6 no
H52 . C5 H53 . 108.4 no
C4 . C5 H51 . 108.1 no
H52 . C5 H51 . 109.8 no
H53 . C5 H51 . 109.8 no
C4 . C6 C7 . 124.7(10) yes
C4 . C6 H61 . 117.1 no
C7 . C6 H61 . 118.2 no
C6 . C7 C8 . 118.2(7) yes
C6 . C7 C9 . 117.4(8) yes
C8 . C7 C9 . 124.3(6) yes
C7 . C8 C2 . 118.2(7) yes
C7 . C8 Yb1 4_655 141.1(4) yes
C2 . C8 Yb1 4_655 95.4(6) yes
C7 . C8 O2 . 121.9(6) yes
C2 . C8 O2 . 119.9(8) yes
Yb1 4_655 C8 O2 . 29.8(3) yes
C7 . C9 Cu1 4_655 92.5(5) yes
C7 . C9 N1 . 126.2(7) yes
Cu1 4_655 C9 N1 . 33.8(3) yes
C7 . C9 H91 . 118.2 no
Cu1 4_655 C9 H91 . 149.0 no
N1 . C9 H91 . 115.6 no
C9 . N1 Cu1 4_655 124.5(5) yes
C9 . N1 O3 . 117.4(6) yes
Cu1 4_655 N1 O3 . 118.2(4) yes
C9 . N1 Cu1 . 152.1(5) yes
Cu1 4_655 N1 Cu1 . 81.88(16) yes
O3 . N1 Cu1 . 37.1(2) yes
Cu1 . Cl1 Cu2 . 77.16(6) yes
C1 . O1 Yb1 17_656 122.7(4) yes
C1 . O1 H11 . 115.6 no
Yb1 17_656 O1 H11 . 121.7 no
C8 . O2 Cu1 4_655 122.7(4) yes
C8 . O2 Yb1 17_656 133.5(4) yes
Cu1 4_655 O2 Yb1 17_656 102.87(19) yes
N1 . O3 Cu1 4_655 36.6(2) yes
N1 . O3 Cu1 . 117.2(4) yes
Cu1 4_655 O3 Cu1 . 81.46(15) yes
N1 . O3 Yb1 . 134.9(4) yes
Cu1 4_655 O3 Yb1 . 154.3(2) yes
Cu1 . O3 Yb1 . 104.7(2) yes
Yb1 . O4 H41 . 108.5 no
Yb1 . O4 H42 . 136.8 no
H41 . O4 H42 . 110.1 no
Cu1 4_655 O5 Cu1 7_665 113.30(14) yes
Cu1 4_655 O5 Cu1 . 113.30(14) yes
Cu1 7_665 O5 Cu1 . 113.30(14) yes
Cu1 4_655 O5 Cu2 . 105.30(17) yes
Cu1 7_665 O5 Cu2 . 105.30(17) yes
Cu1 . O5 Cu2 . 105.30(17) yes
H62 7_665 O6 H62 4_655 82.0 no
H62 7_665 O6 H63 4_655 47.7 no
H62 4_655 O6 H63 4_655 110.5 no
H62 7_665 O6 H63 7_665 110.5 no
H62 4_655 O6 H63 7_665 51.9 no
H63 4_655 O6 H63 7_665 98.9 no
H62 7_665 O6 Cu2 . 130.7 no
H62 4_655 O6 Cu2 . 130.7 no
H63 4_655 O6 Cu2 . 118.7 no
H63 7_665 O6 Cu2 . 118.7 no
H62 7_665 O6 H63 . 51.9 no
H62 4_655 O6 H63 . 47.7 no
H63 4_655 O6 H63 . 98.9 no
H63 7_665 O6 H63 . 98.9 no
Cu2 . O6 H63 . 118.7 no
H62 7_665 O6 H62 . 82.0 no
H62 4_655 O6 H62 . 82.0 no
H63 4_655 O6 H62 . 51.9 no
H63 7_665 O6 H62 . 47.7 no
Cu2 . O6 H62 . 130.7 no
H63 . O6 H62 . 110.5 no
Cu1 4_655 Cu1 Cu1 7_665 60.000(4) yes
Cu1 4_655 Cu1 Cl1 . 100.42(6) yes
Cu1 7_665 Cu1 Cl1 . 98.07(6) yes
Cu1 4_655 Cu1 O2 7_665 141.74(15) yes
Cu1 7_665 Cu1 O2 7_665 151.54(14) yes
Cl1 . Cu1 O2 7_665 94.66(13) yes
Cu1 4_655 Cu1 N1 7_665 120.60(14) yes
Cu1 7_665 Cu1 N1 7_665 61.41(15) yes
Cl1 . Cu1 N1 7_665 96.31(16) yes
O2 7_665 Cu1 N1 7_665 92.0(2) yes
Cu1 4_655 Cu1 O3 . 61.99(13) yes
Cu1 7_665 Cu1 O3 . 119.97(13) yes
Cl1 . Cu1 O3 . 106.08(16) yes
O2 7_665 Cu1 O3 . 80.12(18) yes
N1 7_665 Cu1 O3 . 156.74(19) yes
Cu1 4_655 Cu1 O5 . 33.35(7) yes
Cu1 7_665 Cu1 O5 . 33.35(7) yes
Cl1 . Cu1 O5 . 85.39(18) yes
O2 7_665 Cu1 O5 . 174.60(15) yes
N1 7_665 Cu1 O5 . 93.33(15) yes
Cu1 4_655 Cu1 N1 . 36.71(11) yes
Cu1 7_665 Cu1 N1 . 96.24(11) yes
Cl1 . Cu1 N1 . 102.43(12) yes
O2 7_665 Cu1 N1 . 105.74(17) yes
N1 7_665 Cu1 N1 . 152.8(2) yes
Cu1 4_655 Cu1 O3 7_665 95.38(10) yes
Cu1 7_665 Cu1 O3 7_665 36.55(10) yes
Cl1 . Cu1 O3 7_665 101.66(12) yes
O2 7_665 Cu1 O3 7_665 115.78(16) yes
N1 7_665 Cu1 O3 7_665 25.24(16) yes
Cu1 4_655 Cu1 C9 7_665 142.33(15) yes
Cu1 7_665 Cu1 C9 7_665 82.86(15) yes
Cl1 . Cu1 C9 7_665 90.12(15) yes
O2 7_665 Cu1 C9 7_665 71.7(2) yes
N1 7_665 Cu1 C9 7_665 21.7(2) yes
Cu1 4_655 Cu1 Cu2 . 58.672(16) yes
Cu1 7_665 Cu1 Cu2 . 58.672(16) yes
Cl1 . Cu1 Cu2 . 47.63(5) yes
O2 7_665 Cu1 Cu2 . 141.74(13) yes
N1 7_665 Cu1 Cu2 . 97.77(15) yes
Cu1 4_655 Cu1 Yb1 . 100.10(3) yes
Cu1 7_665 Cu1 Yb1 . 143.448(16) yes
Cl1 . Cu1 Yb1 . 116.49(7) yes
O2 7_665 Cu1 Yb1 . 42.15(14) yes
N1 7_665 Cu1 Yb1 . 121.79(15) yes
O3 . Cu1 O5 . 94.67(13) yes
O3 . Cu1 N1 . 25.65(15) yes
O5 . Cu1 N1 . 69.03(11) yes
O3 . Cu1 O3 7_665 146.7(2) yes
O5 . Cu1 O3 7_665 69.42(11) yes
N1 . Cu1 O3 7_665 129.43(13) yes
O3 . Cu1 C9 7_665 148.6(2) yes
O5 . Cu1 C9 7_665 113.66(15) yes
N1 . Cu1 C9 7_665 167.41(17) yes
O3 7_665 Cu1 C9 7_665 46.96(17) yes
O3 . Cu1 Cu2 . 101.92(14) yes
O5 . Cu1 Cu2 . 37.80(17) yes
N1 . Cu1 Cu2 . 81.07(10) yes
O3 7_665 Cu1 Cu2 . 83.48(10) yes
C9 7_665 Cu1 Cu2 . 108.74(15) yes
O3 . Cu1 Yb1 . 41.43(13) yes
O5 . Cu1 Yb1 . 133.33(9) yes
N1 . Cu1 Yb1 . 66.27(10) yes
O3 7_665 Cu1 Yb1 . 134.93(10) yes
C9 7_665 Cu1 Yb1 . 107.30(15) yes
Cu2 . Cu1 Yb1 . 140.10(3) yes
Cu1 . Cu2 Cu1 4_655 62.66(3) yes
Cu1 . Cu2 Cu1 7_665 62.66(3) yes
Cu1 4_655 Cu2 Cu1 7_665 62.66(3) yes
Cu1 . Cu2 Cl1 . 55.20(5) yes
Cu1 4_655 Cu2 Cl1 . 110.60(7) yes
Cu1 7_665 Cu2 Cl1 . 107.76(6) yes
Cu1 . Cu2 Cl1 4_655 107.76(6) yes
Cu1 4_655 Cu2 Cl1 4_655 55.20(5) yes
Cu1 7_665 Cu2 Cl1 4_655 110.60(7) yes
Cl1 . Cu2 Cl1 4_655 119.872(8) yes
Cu1 . Cu2 Cl1 7_665 110.60(7) yes
Cu1 4_655 Cu2 Cl1 7_665 107.76(6) yes
Cu1 7_665 Cu2 Cl1 7_665 55.20(5) yes
Cl1 . Cu2 Cl1 7_665 119.872(8) yes
Cl1 4_655 Cu2 Cl1 7_665 119.872(11) yes
Cu1 . Cu2 O6 . 143.10(2) yes
Cu1 4_655 Cu2 O6 . 143.10(2) yes
Cu1 7_665 Cu2 O6 . 143.10(2) yes
Cl1 . Cu2 O6 . 87.94(6) yes
Cl1 4_655 Cu2 O6 . 87.94(6) yes
Cu1 . Cu2 O5 . 36.90(2) yes
Cu1 4_655 Cu2 O5 . 36.896(19) yes
Cu1 7_665 Cu2 O5 . 36.90(2) yes
Cl1 . Cu2 O5 . 92.06(6) yes
Cl1 4_655 Cu2 O5 . 92.06(6) yes
Cl1 7_665 Cu2 O6 . 87.94(6) yes
Cl1 7_665 Cu2 O5 . 92.06(6) yes
O6 . Cu2 O5 . 179.994 yes
Cu1 11_546 Yb1 Cu1 . 73.71(2) yes
Cu1 11_546 Yb1 O4 11_546 85.04(12) yes
Cu1 . Yb1 O4 11_546 131.57(14) yes
Cu1 11_546 Yb1 O4 . 131.57(14) yes
Cu1 . Yb1 O4 . 85.04(12) yes
O4 11_546 Yb1 O4 . 137.7(2) yes
Cu1 11_546 Yb1 O2 17_656 34.98(10) yes
Cu1 . Yb1 O2 17_656 99.64(10) yes
O4 11_546 Yb1 O2 17_656 84.66(19) yes
O4 . Yb1 O2 17_656 112.8(2) yes
Cu1 11_546 Yb1 O2 7_665 99.64(10) yes
Cu1 . Yb1 O2 7_665 34.98(10) yes
O4 11_546 Yb1 O2 7_665 112.8(2) yes
O4 . Yb1 O2 7_665 84.66(19) yes
O2 17_656 Yb1 O2 7_665 131.9(2) yes
Cu1 11_546 Yb1 O3 11_546 33.92(12) yes
Cu1 . Yb1 O3 11_546 67.57(12) yes
O4 11_546 Yb1 O3 11_546 70.63(17) yes
O4 . Yb1 O3 11_546 151.36(16) yes
O2 17_656 Yb1 O3 11_546 66.22(16) yes
Cu1 11_546 Yb1 O3 . 67.57(12) yes
Cu1 . Yb1 O3 . 33.92(12) yes
O4 11_546 Yb1 O3 . 151.36(16) yes
O4 . Yb1 O3 . 70.63(17) yes
O2 17_656 Yb1 O3 . 77.67(15) yes
Cu1 11_546 Yb1 O1 7_665 151.35(15) yes
Cu1 . Yb1 O1 7_665 108.54(15) yes
O4 11_546 Yb1 O1 7_665 72.21(19) yes
O4 . Yb1 O1 7_665 76.5(2) yes
O2 17_656 Yb1 O1 7_665 151.16(18) yes
O2 7_665 Yb1 O3 11_546 77.67(15) yes
O2 7_665 Yb1 O3 . 66.22(16) yes
O3 11_546 Yb1 O3 . 81.6(2) yes
O2 7_665 Yb1 O1 7_665 74.50(19) yes
O3 11_546 Yb1 O1 7_665 119.07(19) yes
O3 . Yb1 O1 7_665 130.17(18) yes
H62 4_655 H63 H62 7_665 104.1 no
H62 4_655 H63 O6 . 67.8 no
H62 7_665 H63 O6 . 65.5 no
H63 7_665 H62 H63 4_655 125.9 no
H63 7_665 H62 O6 . 64.5 no
H63 4_655 H62 O6 . 62.5 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 Yb1 4_655 3.308(8) yes
C1 C2 . 1.513(14) yes
C1 O1 . 1.448(10) yes
C1 H6623 . 0.972 no
C1 H12 . 0.958 no
C2 C3 . 1.385(13) yes
C2 C8 . 1.373(9) yes
C3 C4 . 1.353(16) yes
C3 H31 . 0.932 no
C4 C5 . 1.515(11) yes
C4 C6 . 1.358(13) yes
C5 H52 . 0.945 no
C5 H53 . 0.951 no
C5 H51 . 0.956 no
C6 C7 . 1.387(10) yes
C6 H61 . 0.933 no
C7 C8 . 1.430(11) yes
C7 C9 . 1.415(10) yes
C8 Yb1 4_655 3.375(8) yes
C8 O2 . 1.338(8) yes
C9 Cu1 4_655 2.877(7) yes
C9 N1 . 1.292(8) yes
C9 H91 . 0.936 no
N1 Cu1 4_655 1.941(5) yes
N1 O3 . 1.388(6) yes
N1 Cu1 . 2.852(5) yes
Cl1 Cu1 . 2.6040(19) yes
Cl1 Cu2 . 2.343(2) yes
O1 Yb1 17_656 2.293(5) yes
O1 H11 . 0.815 no
O2 Cu1 4_655 1.974(4) yes
O2 Yb1 17_656 2.311(5) yes
O3 Cu1 4_655 2.870(4) yes
O3 Cu1 . 1.936(5) yes
O3 Yb1 . 2.296(4) yes
O4 Yb1 . 2.315(5) yes
O4 H41 . 0.815 no
O4 H42 . 0.826 no
O5 Cu1 4_655 1.9245(16) yes
O5 Cu1 7_665 1.9245(16) yes
O5 Cu1 . 1.9245(16) yes
O5 Cu2 . 1.965(6) yes
O6 H62 7_665 0.824 no
O6 H62 4_655 0.824 no
O6 H63 4_655 0.803 no
O6 H63 7_665 0.803 no
O6 Cu2 . 2.012(10) yes
O6 H63 . 0.803 no
O6 H62 . 0.824 no
Cu1 Cu1 4_655 3.2151(12) yes
Cu1 Cu1 7_665 3.2151(11) yes
Cu1 Cu2 . 3.0918(13) yes
Cu1 Yb1 . 3.3566(8) yes
H63 H62 4_655 0.658 no
H63 H62 7_665 0.712 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C1 H12 O4 4_655 123.4(2) 0.958 2.551 3.181(15) yes
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 -0.005 -0.007 3670 676 ' '
