#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:51:50 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179458 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/55/4335566.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_4335566
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 Lu3 N6 O28, 3(Cl)'
_chemical_formula_sum            'C54 H70 Cl9 Cu8 Lu3 N6 O28'
_chemical_formula_weight         2603.52
_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                   22.1950(10)
_cell_length_b                   22.1950(10)
_cell_length_c                   20.4840(10)
_cell_measurement_reflns_used    21288
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.5897
_cell_measurement_theta_min      3.4312
_cell_volume                     8738.9(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_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 0.993
_diffrn_measured_fraction_theta_max 0.964
_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       15
_diffrn_reflns_limit_h_min       -30
_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            77938
_diffrn_reflns_theta_full        25.502
_diffrn_reflns_theta_max         29.654
_diffrn_reflns_theta_min         3.438
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.203
_exptl_absorpt_correction_T_max  0.548
_exptl_absorpt_correction_T_min  0.333
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
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    1.484
_exptl_crystal_description       plate
_exptl_crystal_F_000             3773.988
_exptl_crystal_size_max          0.351
_exptl_crystal_size_mid          0.274
_exptl_crystal_size_min          0.185
_platon_squeeze_details
;
;
_refine_diff_density_max         1.39
_refine_diff_density_min         -0.85
_refine_ls_abs_structure_details 'Flack (1983), 45 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.513(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.8646
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         5221
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.0027866
_refine_ls_shift/su_mean         0.0000505
_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: 
 0.110E+05 0.170E+05 0.108E+05 0.398E+04 0.145E+04 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0851
_refine_ls_wR_factor_gt          0.0708
_refine_ls_wR_factor_ref         0.0851
_reflns_limit_h_max              15
_reflns_limit_h_min              -30
_reflns_limit_k_max              30
_reflns_limit_k_min              0
_reflns_limit_l_max              28
_reflns_limit_l_min              0
_reflns_number_gt                4239
_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   0.0608
_oxford_refine_ls_scale          2.763(15)
_oxford_reflns_number_all        5221
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_cod_data_source_file            ic4009015_si_001_11.cif
_cod_data_source_block           '[Lu3Cu8]-11'
_cod_original_sg_symbol_H-M      'R 3 2 '
_cod_database_code               4335566
#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   ( 142,X'S) H   ( 141,X'S) 
RIDE C   (   3,X'S) H   ( 101,X'S) 
RIDE C   (   5,X'S) H   ( 132,X'S) H   ( 133,X'S) H   ( 131,X'S) 
RIDE C   (   6,X'S) H   ( 121,X'S) 
RIDE C   (   9,X'S) H   (  51,X'S) 
RIDE O   (   1,X'S) H   ( 151,X'S) 
RIDE O   (   4,X'S) H   ( 201,X'S) H   ( 202,X'S) 
REM TOO MANY H ATOMS ON O   (   6), - 6 
RIDE O   (   6,X'S) H   ( 191,X'S) H   ( 192,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 0.8827(6) 0.2171(6) 0.7518(4) 0.0773 1.0000 Uani . .
C2 C 0.8055(5) 0.1602(5) 0.7544(4) 0.0644 1.0000 Uani . .
C3 C 0.7834(7) 0.0900(6) 0.7481(4) 0.0969 1.0000 Uani . .
C4 C 0.7167(7) 0.0366(5) 0.7470(5) 0.0889 1.0000 Uani . .
C5 C 0.6995(7) -0.0378(5) 0.7418(6) 0.1244 1.0000 Uani . .
C6 C 0.6690(5) 0.0576(4) 0.7515(4) 0.0700 1.0000 Uani . .
C7 C 0.6843(5) 0.1257(4) 0.7572(3) 0.0567 1.0000 Uani . .
C8 C 0.7551(4) 0.1788(4) 0.7600(3) 0.0522 1.0000 Uani . .
C9 C 0.6271(4) 0.1380(4) 0.7612(3) 0.0494 1.0000 Uani . .
N1 N 0.6313(3) 0.1980(3) 0.7609(2) 0.0377 1.0000 Uani . .
Cl1 Cl 0.54472(12) 0.27781(16) 0.62127(9) 0.0885 1.0000 Uani . .
Cl2 Cl 0.3333 -0.0431(2) 0.6667 0.1592 1.0000 Uani S T
O1 O 0.9003(3) 0.2578(4) 0.8112(3) 0.0782 1.0000 Uani . .
O2 O 0.7749(3) 0.2467(3) 0.7710(2) 0.0466 1.0000 Uani . .
O3 O 0.5695(2) 0.1992(2) 0.7689(2) 0.0455 1.0000 Uani . .
O4 O 0.4555(3) 0.0813(3) 0.7352(2) 0.0701 1.0000 Uani . .
O5 O 0.6667 0.3333 0.7210(3) 0.0326 1.0000 Uani S T
O6 O 0.666667(10) 0.333333(10) 0.5275(5) 0.1315 1.0000 Uani S T
Cu1 Cu 0.57007(3) 0.28403(4) 0.74609(3) 0.0369 1.0000 Uani . .
Cu2 Cu 0.6667 0.3333 0.62536(7) 0.0545 1.0000 Uani S T
Lu1 Lu 0.472619(17) 0.139286(17) 0.8333 0.0525 1.0000 Uani S T
H121 H 0.6223 0.0227 0.7498 0.0739 1.0000 Uiso R .
H132 H 0.7157 -0.0438 0.7011 0.1639 1.0000 Uiso R .
H133 H 0.7208 -0.0505 0.7751 0.1640 1.0000 Uiso R .
H131 H 0.6499 -0.0668 0.7441 0.1640 1.0000 Uiso R .
H101 H 0.8179 0.0779 0.7437 0.1070 1.0000 Uiso R .
H151 H 0.9266 0.2531 0.8358 0.1023 1.0000 Uiso R .
H142 H 0.9105 0.1950 0.7438 0.0857 1.0000 Uiso R .
H141 H 0.8884 0.2484 0.7171 0.0860 1.0000 Uiso R .
H51 H 0.5821 0.0994 0.7641 0.0540 1.0000 Uiso R .
H192 H 0.6854 0.3709 0.5087 0.1151 0.3330 Uiso R .
H191 H 0.6499 0.3016 0.5013 0.1151 0.3330 Uiso R .
H201 H 0.4828 0.1086 0.7086 0.0959 1.0000 Uiso R .
H202 H 0.4229 0.0480 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'
Lu -0.4720 5.8584 28.9476 1.9018 15.2208 9.9852 15.1000 0.2610 3.7160 84.3298
7.9763 '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 . 109.0(7) yes
C2 . C1 H142 . 108.5 no
O1 . C1 H142 . 114.5 no
C2 . C1 H141 . 108.1 no
O1 . C1 H141 . 105.9 no
H142 . C1 H141 . 110.6 no
C1 . C2 C3 . 122.9(8) yes
C1 . C2 C8 . 119.7(8) yes
C3 . C2 C8 . 117.4(10) yes
C2 . C3 C4 . 127.0(9) yes
C2 . C3 H101 . 116.9 no
C4 . C3 H101 . 116.1 no
C3 . C4 C5 . 121.9(10) yes
C3 . C4 C6 . 113.4(8) yes
C5 . C4 C6 . 124.7(12) yes
C4 . C5 H132 . 108.3 no
C4 . C5 H133 . 112.6 no
H132 . C5 H133 . 108.1 no
C4 . C5 H131 . 108.1 no
H132 . C5 H131 . 109.8 no
H133 . C5 H131 . 109.9 no
C4 . C6 C7 . 125.2(10) yes
C4 . C6 H121 . 116.6 no
C7 . C6 H121 . 118.3 no
C6 . C7 C8 . 118.6(8) yes
C6 . C7 C9 . 117.4(8) yes
C8 . C7 C9 . 124.0(7) yes
C7 . C8 C2 . 118.4(8) yes
C7 . C8 O2 . 122.5(6) yes
C2 . C8 O2 . 119.0(8) yes
C7 . C9 N1 . 125.9(7) yes
C7 . C9 H51 . 118.0 no
N1 . C9 H51 . 116.0 no
C9 . N1 Cu1 4_655 125.1(5) yes
C9 . N1 O3 . 117.2(6) yes
Cu1 4_655 N1 O3 . 117.7(4) yes
C9 . N1 Cu1 . 151.5(5) yes
Cu1 4_655 N1 Cu1 . 81.67(17) yes
O3 . N1 Cu1 . 36.8(2) yes
Cu1 . Cl1 Cu2 . 77.03(7) yes
C1 . O1 Lu1 17_656 122.7(4) yes
C1 . O1 H151 . 115.2 no
Lu1 17_656 O1 H151 . 122.1 no
C8 . O2 Lu1 17_656 133.7(4) yes
C8 . O2 Cu1 4_655 122.0(5) yes
Lu1 17_656 O2 Cu1 4_655 103.3(2) yes
N1 . O3 Cu1 4_655 36.8(2) yes
N1 . O3 Cu1 . 117.6(4) yes
Cu1 4_655 O3 Cu1 . 81.55(14) yes
N1 . O3 Lu1 . 134.5(4) yes
Cu1 4_655 O3 Lu1 . 154.2(2) yes
Cu1 . O3 Lu1 . 104.5(2) yes
Lu1 . O4 H201 . 108.3 no
Lu1 . O4 H202 . 136.6 no
H201 . O4 H202 . 110.4 no
Cu1 4_655 O5 Cu1 7_665 113.14(14) yes
Cu1 4_655 O5 Cu1 . 113.14(14) yes
Cu1 7_665 O5 Cu1 . 113.14(14) yes
Cu1 4_655 O5 Cu2 . 105.49(17) yes
Cu1 7_665 O5 Cu2 . 105.49(17) yes
Cu1 . O5 Cu2 . 105.49(17) yes
H192 4_655 O6 H192 7_665 99.7 no
H192 4_655 O6 H191 7_665 51.5 no
H192 7_665 O6 H191 7_665 110.7 no
H192 4_655 O6 H191 4_655 110.7 no
H192 7_665 O6 H191 4_655 48.7 no
H191 7_665 O6 H191 4_655 81.2 no
H192 4_655 O6 Cu2 . 118.0 no
H192 7_665 O6 Cu2 . 118.0 no
H191 7_665 O6 Cu2 . 131.3 no
H191 4_655 O6 Cu2 . 131.3 no
H192 4_655 O6 H192 . 99.7 no
H192 7_665 O6 H192 . 99.7 no
H191 7_665 O6 H192 . 48.7 no
H191 4_655 O6 H192 . 51.5 no
Cu2 . O6 H192 . 118.0 no
H192 4_655 O6 H191 . 48.7 no
H192 7_665 O6 H191 . 51.5 no
H191 7_665 O6 H191 . 81.2 no
H191 4_655 O6 H191 . 81.2 no
Cu2 . O6 H191 . 131.3 no
H192 . O6 H191 . 110.7 no
Cu1 4_655 Cu1 Cu1 7_665 60.000 yes
Cu1 4_655 Cu1 Cl1 . 100.95(6) yes
Cu1 7_665 Cu1 Cl1 . 97.62(6) yes
Cu1 4_655 Cu1 O2 7_665 141.51(15) yes
Cu1 7_665 Cu1 O2 7_665 151.83(15) yes
Cl1 . Cu1 O2 7_665 94.63(14) yes
Cu1 4_655 Cu1 N1 7_665 120.83(15) yes
Cu1 7_665 Cu1 N1 7_665 61.64(15) yes
Cl1 . Cu1 N1 7_665 95.30(16) yes
O2 7_665 Cu1 N1 7_665 92.1(2) yes
Cu1 4_655 Cu1 O3 . 61.96(13) yes
Cu1 7_665 Cu1 O3 . 120.01(13) yes
Cl1 . Cu1 O3 . 106.80(16) yes
O2 7_665 Cu1 O3 . 79.92(19) yes
N1 7_665 Cu1 O3 . 156.95(18) yes
Cu1 4_655 Cu1 O5 . 33.43(7) yes
Cu1 7_665 Cu1 O5 . 33.43(7) yes
Cl1 . Cu1 O5 . 85.27(18) yes
O2 7_665 Cu1 O5 . 174.31(16) yes
N1 7_665 Cu1 O5 . 93.59(15) yes
Cu1 4_655 Cu1 N1 . 36.69(11) yes
Cu1 7_665 Cu1 N1 . 96.22(11) yes
Cl1 . Cu1 N1 . 103.33(12) yes
O2 7_665 Cu1 N1 . 105.51(18) yes
N1 7_665 Cu1 N1 . 153.0(2) yes
Cu1 4_655 Cu1 O3 7_665 95.36(10) yes
Cu1 7_665 Cu1 O3 7_665 36.49(10) yes
Cl1 . Cu1 O3 7_665 100.63(12) yes
O2 7_665 Cu1 O3 7_665 116.15(17) yes
N1 7_665 Cu1 O3 7_665 25.49(17) yes
Cu1 4_655 Cu1 Cu2 . 58.667(16) yes
Cu1 7_665 Cu1 Cu2 . 58.667(16) yes
Cl1 . Cu1 Cu2 . 47.74(6) yes
O2 7_665 Cu1 Cu2 . 141.63(13) yes
N1 7_665 Cu1 Cu2 . 97.92(15) yes
Cu1 4_655 Cu1 Lu1 . 100.14(3) yes
Cu1 7_665 Cu1 Lu1 . 143.586(17) yes
Cl1 . Cu1 Lu1 . 116.96(7) yes
O2 7_665 Cu1 Lu1 . 41.91(15) yes
N1 7_665 Cu1 Lu1 . 121.70(15) yes
O3 . Cu1 O5 . 94.66(13) yes
O3 . Cu1 N1 . 25.61(15) yes
O5 . Cu1 N1 . 69.05(11) yes
O3 . Cu1 O3 7_665 147.0(2) yes
O5 . Cu1 O3 7_665 69.40(11) yes
N1 . Cu1 O3 7_665 129.44(13) yes
O3 . Cu1 Cu2 . 101.73(13) yes
O5 . Cu1 Cu2 . 37.61(17) yes
N1 . Cu1 Cu2 . 81.04(10) yes
O3 7_665 Cu1 Cu2 . 83.32(9) yes
O3 . Cu1 Lu1 . 41.54(13) yes
O5 . Cu1 Lu1 . 133.47(9) yes
N1 . Cu1 Lu1 . 66.29(10) yes
O3 7_665 Cu1 Lu1 . 135.23(9) yes
Cu2 . Cu1 Lu1 . 140.01(3) yes
Cu1 . Cu2 Cu1 4_655 62.67(3) yes
Cu1 . Cu2 Cu1 7_665 62.67(3) yes
Cu1 4_655 Cu2 Cu1 7_665 62.67(3) yes
Cu1 . Cu2 Cl1 . 55.23(5) yes
Cu1 4_655 Cu2 Cl1 . 111.16(7) yes
Cu1 7_665 Cu2 Cl1 . 107.15(6) yes
Cu1 . Cu2 Cl1 4_655 107.15(6) yes
Cu1 4_655 Cu2 Cl1 4_655 55.23(5) yes
Cu1 7_665 Cu2 Cl1 4_655 111.16(7) yes
Cl1 . Cu2 Cl1 4_655 119.874(7) yes
Cu1 . Cu2 Cl1 7_665 111.16(7) yes
Cu1 4_655 Cu2 Cl1 7_665 107.15(6) yes
Cu1 7_665 Cu2 Cl1 7_665 55.23(5) yes
Cl1 . Cu2 Cl1 7_665 119.874(7) yes
Cl1 4_655 Cu2 Cl1 7_665 119.874(8) 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 . 87.96(6) yes
Cl1 4_655 Cu2 O6 . 87.96(6) yes
Cu1 . Cu2 O5 . 36.90(2) yes
Cu1 4_655 Cu2 O5 . 36.90(2) yes
Cu1 7_665 Cu2 O5 . 36.90(2) yes
Cl1 . Cu2 O5 . 92.04(6) yes
Cl1 4_655 Cu2 O5 . 92.04(6) yes
Cl1 7_665 Cu2 O6 . 87.96(6) yes
Cl1 7_665 Cu2 O5 . 92.04(6) yes
O6 . Cu2 O5 . 179.994 yes
Cu1 11_546 Lu1 Cu1 . 73.45(2) yes
Cu1 11_546 Lu1 O4 11_546 85.30(13) yes
Cu1 . Lu1 O4 11_546 131.26(14) yes
Cu1 11_546 Lu1 O4 . 131.26(14) yes
Cu1 . Lu1 O4 . 85.30(13) yes
O4 11_546 Lu1 O4 . 137.8(2) yes
Cu1 11_546 Lu1 O2 7_665 99.40(11) yes
Cu1 . Lu1 O2 7_665 34.84(11) yes
O4 11_546 Lu1 O2 7_665 112.6(2) yes
O4 . Lu1 O2 7_665 84.9(2) yes
Cu1 11_546 Lu1 O2 17_656 34.84(11) yes
Cu1 . Lu1 O2 17_656 99.40(11) yes
O4 11_546 Lu1 O2 17_656 84.9(2) yes
O4 . Lu1 O2 17_656 112.6(2) yes
O2 7_665 Lu1 O2 17_656 131.6(2) yes
Cu1 11_546 Lu1 O3 11_546 33.93(12) yes
Cu1 . Lu1 O3 11_546 67.38(11) yes
O4 11_546 Lu1 O3 11_546 70.62(17) yes
O4 . Lu1 O3 11_546 151.34(16) yes
O2 7_665 Lu1 O3 11_546 77.57(15) yes
Cu1 11_546 Lu1 O3 . 67.38(11) yes
Cu1 . Lu1 O3 . 33.93(12) yes
O4 11_546 Lu1 O3 . 151.34(16) yes
O4 . Lu1 O3 . 70.62(17) yes
O2 7_665 Lu1 O3 . 66.04(16) yes
Cu1 11_546 Lu1 O1 7_665 151.28(15) yes
Cu1 . Lu1 O1 7_665 108.86(16) yes
O4 11_546 Lu1 O1 7_665 71.7(2) yes
O4 . Lu1 O1 7_665 76.9(2) yes
O2 7_665 Lu1 O1 7_665 74.90(19) yes
Cu1 11_546 Lu1 O1 17_656 108.86(16) yes
Cu1 . Lu1 O1 17_656 151.28(15) yes
O4 11_546 Lu1 O1 17_656 76.9(2) yes
O4 . Lu1 O1 17_656 71.7(2) yes
O2 7_665 Lu1 O1 17_656 151.00(18) yes
O2 17_656 Lu1 O3 11_546 66.04(16) yes
O2 17_656 Lu1 O3 . 77.57(15) yes
O3 11_546 Lu1 O3 . 81.5(2) yes
O2 17_656 Lu1 O1 7_665 151.00(18) yes
O3 11_546 Lu1 O1 7_665 119.0(2) yes
O3 . Lu1 O1 7_665 130.48(18) yes
O2 17_656 Lu1 O1 17_656 74.90(19) yes
O3 11_546 Lu1 O1 17_656 130.48(18) yes
O3 . Lu1 O1 17_656 119.0(2) yes
O1 7_665 Lu1 O1 17_656 83.1(3) yes
H191 7_665 H192 H191 4_655 100.1 no
H191 7_665 H192 O6 . 65.3 no
H191 4_655 H192 O6 . 63.9 no
H192 4_655 H191 H192 7_665 129.8 no
H192 4_655 H191 O6 . 66.0 no
H192 7_665 H191 O6 . 64.6 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 . 1.538(14) yes
C1 O1 . 1.448(10) yes
C1 H142 . 0.974 no
C1 H141 . 0.958 no
C2 C3 . 1.385(14) yes
C2 C8 . 1.378(9) yes
C3 C4 . 1.358(16) yes
C3 H101 . 0.934 no
C4 C5 . 1.501(11) yes
C4 C6 . 1.355(13) yes
C5 H132 . 0.943 no
C5 H133 . 0.950 no
C5 H131 . 0.959 no
C6 C7 . 1.378(10) yes
C6 H121 . 0.935 no
C7 C8 . 1.417(12) yes
C7 C9 . 1.428(10) yes
C8 O2 . 1.362(8) yes
C9 N1 . 1.287(8) yes
C9 H51 . 0.938 no
N1 Cu1 4_655 1.942(5) yes
N1 O3 . 1.395(6) yes
N1 Cu1 . 2.860(5) yes
Cl1 Cu1 . 2.6067(19) yes
Cl1 Cu2 . 2.349(2) yes
O1 Lu1 17_656 2.294(5) yes
O1 H151 . 0.815 no
O2 Lu1 17_656 2.301(5) yes
O2 Cu1 4_655 1.968(4) yes
O3 Cu1 4_655 2.870(4) yes
O3 Cu1 . 1.934(5) yes
O3 Lu1 . 2.297(4) yes
O4 Lu1 . 2.313(5) yes
O4 H201 . 0.815 no
O4 H202 . 0.827 no
O5 Cu1 4_655 1.9269(17) yes
O5 Cu1 7_665 1.9269(17) yes
O5 Cu1 . 1.9269(17) yes
O5 Cu2 . 1.958(6) yes
O6 H192 4_655 0.817 no
O6 H192 7_665 0.817 no
O6 H191 7_665 0.813 no
O6 H191 4_655 0.813 no
O6 Cu2 . 2.005(11) yes
O6 H192 . 0.817 no
O6 H191 . 0.813 no
Cu1 Cu1 4_655 3.2162(12) yes
Cu1 Cu1 7_665 3.2162(12) yes
Cu1 Cu2 . 3.0925(13) yes
Cu1 Lu1 . 3.3532(8) yes
H192 H191 7_665 0.672 no
H192 H191 4_655 0.708 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 H141 O4 4_655 123.6(2) 0.958 2.553 3.184(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 -0.006 -0.003 -0.007 3718 706 ' '
