#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:51:50 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179458 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/55/4335558.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_4335558
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 Nd3 O28, 3(Cl)'
_chemical_formula_sum            'C54 H70 Cl9 Cu8 N6 Nd3 O28'
_chemical_formula_weight         2511.33
_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                   22.135(3)
_cell_length_b                   22.135(3)
_cell_length_c                   21.038(3)
_cell_measurement_reflns_used    2432
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.2175
_cell_measurement_theta_min      3.4075
_cell_volume                     8927(2)
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_collection       'Gemini, (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_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 0.969
_diffrn_measured_fraction_theta_max 0.889
_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       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7413
_diffrn_reflns_theta_full        25.181
_diffrn_reflns_theta_max         29.280
_diffrn_reflns_theta_min         3.414
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.935
_exptl_absorpt_correction_T_max  0.707
_exptl_absorpt_correction_T_min  0.578
_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    1.401
_exptl_crystal_description       plate
_exptl_crystal_F_000             3674.988
_exptl_crystal_size_max          0.245
_exptl_crystal_size_mid          0.234
_exptl_crystal_size_min          0.158
_platon_squeeze_details
;
;
_refine_diff_density_max         1.00
_refine_diff_density_min         -1.05
_refine_ls_abs_structure_details 'Flack (1983), 114 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.50(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.8845
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         4552
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0507
_refine_ls_shift/su_max          0.0018660
_refine_ls_shift/su_mean         0.0000474
_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: 
 0.176E+05 0.282E+05 0.140E+05 0.476E+04 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0995
_refine_ls_wR_factor_gt          0.0803
_refine_ls_wR_factor_ref         0.0995
_reflns_limit_h_max              14
_reflns_limit_h_min              -29
_reflns_limit_k_max              28
_reflns_limit_k_min              0
_reflns_limit_l_max              28
_reflns_limit_l_min              0
_reflns_number_gt                2946
_reflns_number_total             4552
_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   0.0882
_oxford_refine_ls_scale          3.66(3)
_oxford_reflns_number_all        4552
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_cod_data_source_file            ic4009015_si_001_03.cif
_cod_data_source_block           '[Nd3Cu]-4'
_cod_original_sg_symbol_H-M      'R 3 2 '
_cod_database_code               4335558
#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 0.8762(8) 0.2065(9) 0.7516(6) 0.0979 1.0000 Uani . .
C2 C 0.8003(9) 0.1554(8) 0.7527(5) 0.0834 1.0000 Uani . .
C3 C 0.7728(11) 0.0796(10) 0.7461(5) 0.1188 1.0000 Uani . .
C4 C 0.7069(12) 0.0291(8) 0.7476(7) 0.1201 1.0000 Uani . .
C5 C 0.6907(11) -0.0437(7) 0.7422(6) 0.1513 1.0000 Uani . .
C6 C 0.6651(8) 0.0544(6) 0.7521(5) 0.0831 1.0000 Uani . .
C7 C 0.6808(7) 0.1225(6) 0.7559(4) 0.0661 1.0000 Uani . .
C8 C 0.7511(7) 0.1745(6) 0.7592(4) 0.0656 1.0000 Uani . .
C9 C 0.6266(6) 0.1373(5) 0.7600(4) 0.0567 1.0000 Uani . .
N1 N 0.6299(4) 0.1979(4) 0.7588(3) 0.0423 1.0000 Uani . .
Cl1 Cl 0.54377(13) 0.27802(19) 0.62228(10) 0.0821 1.0000 Uani . .
Cl2 Cl 0.3333 -0.0566(4) 0.6667 0.2517 1.0000 Uani S T
O1 O 0.8976(5) 0.2453(5) 0.8093(4) 0.1099 1.0000 Uani . .
O2 O 0.7726(4) 0.2433(4) 0.7683(3) 0.0551 1.0000 Uani . .
O3 O 0.5684(3) 0.1996(3) 0.7647(3) 0.0498 1.0000 Uani . .
O4 O 0.4479(5) 0.0730(4) 0.7316(3) 0.1061 1.0000 Uani . .
O5 O 0.6667 0.3333 0.7204(4) 0.0375 1.0000 Uani S T
O6 O 0.666667(10) 0.333333(10) 0.5325(5) 0.1043 1.0000 Uani S T
Cu1 Cu 0.56947(4) 0.28448(6) 0.74440(4) 0.0404 1.0000 Uani . .
Cu2 Cu 0.6667 0.3333 0.62645(7) 0.0520 1.0000 Uani S T
Nd1 Nd 0.46833(3) 0.13500(3) 0.8333 0.0643 1.0000 Uani S T
H61 H 0.6183 0.0196 0.7505 0.0739 1.0000 Uiso R .
H52 H 0.7069 -0.0497 0.7015 0.1639 1.0000 Uiso R .
H53 H 0.7120 -0.0564 0.7755 0.1640 1.0000 Uiso R .
H51 H 0.6411 -0.0727 0.7446 0.1640 1.0000 Uiso R .
H31 H 0.8073 0.0674 0.7418 0.1070 1.0000 Uiso R .
H11 H 0.9239 0.2406 0.8338 0.1023 1.0000 Uiso R .
H6623 H 0.9039 0.1845 0.7435 0.0857 1.0000 Uiso R .
H12 H 0.8819 0.2379 0.7168 0.0860 1.0000 Uiso R .
H91 H 0.5816 0.0987 0.7629 0.0540 1.0000 Uiso R .
H63 H 0.6892 0.3671 0.5138 0.1151 0.3330 Uiso R .
H62 H 0.6537 0.2978 0.5064 0.1151 0.3330 Uiso R .
H41 H 0.4752 0.1003 0.7049 0.0959 1.0000 Uiso R .
H42 H 0.4152 0.0396 0.7129 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'
Nd -0.1943 3.0179 22.6845 2.6625 19.6847 0.2106 12.7740 15.8850 2.8514 137.9030
1.9849 '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 . 110.8(11) yes
C2 . C1 H6623 . 112.3 no
O1 . C1 H6623 . 110.3 no
C2 . C1 H12 . 104.5 no
O1 . C1 H12 . 109.0 no
H6623 . C1 H12 . 109.8 no
C1 . C2 C3 . 122.0(12) yes
C1 . C2 C8 . 122.9(12) yes
C3 . C2 C8 . 115.1(15) yes
C2 . C3 C4 . 127.6(15) yes
C2 . C3 H31 . 113.9 no
C4 . C3 H31 . 118.4 no
C3 . C4 C5 . 119.1(18) yes
C3 . C4 C6 . 111.1(14) yes
C5 . C4 C6 . 129.8(19) yes
C4 . C5 H52 . 108.5 no
C4 . C5 H53 . 112.2 no
H52 . C5 H53 . 109.6 no
C4 . C5 H51 . 107.6 no
H52 . C5 H51 . 109.5 no
H53 . C5 H51 . 109.4 no
C4 . C6 C7 . 129.2(15) yes
C4 . C6 H61 . 112.0 no
C7 . C6 H61 . 118.7 no
C6 . C7 C8 . 118.4(12) yes
C6 . C7 C9 . 119.1(13) yes
C8 . C7 C9 . 122.4(10) yes
C7 . C8 C2 . 118.3(12) yes
C7 . C8 O2 . 123.4(9) yes
C2 . C8 O2 . 118.4(13) yes
C7 . C9 Cu1 4_655 94.6(7) yes
C7 . C9 N1 . 128.8(10) yes
Cu1 4_655 C9 N1 . 34.3(5) yes
C7 . C9 H91 . 115.9 no
Cu1 4_655 C9 H91 . 149.2 no
N1 . C9 H91 . 115.3 no
C9 . N1 Cu1 4_655 123.3(7) yes
C9 . N1 O3 . 118.3(8) yes
Cu1 4_655 N1 O3 . 118.2(5) yes
C9 . N1 Cu1 . 152.7(7) yes
Cu1 4_655 N1 Cu1 . 82.5(2) yes
O3 . N1 Cu1 . 36.3(3) yes
Cu1 . Cl1 Cu2 . 76.87(8) yes
C1 . O1 Nd1 17_656 121.0(7) yes
C1 . O1 H11 . 120.2 no
Nd1 17_656 O1 H11 . 118.7 no
C8 . O2 Nd1 17_656 132.3(6) yes
C8 . O2 Cu1 4_655 122.7(7) yes
Nd1 17_656 O2 Cu1 4_655 103.5(3) yes
N1 . O3 Cu1 4_655 36.5(4) yes
N1 . O3 Cu1 . 118.4(5) yes
Cu1 4_655 O3 Cu1 . 82.3(2) yes
N1 . O3 Nd1 . 131.1(5) yes
Cu1 4_655 O3 Nd1 . 151.7(2) yes
Cu1 . O3 Nd1 . 105.8(3) yes
Nd1 . O4 H41 . 108.6 no
Nd1 . O4 H42 . 138.1 no
H41 . O4 H42 . 108.8 no
Cu1 4_655 O5 Cu1 7_665 113.41(18) yes
Cu1 4_655 O5 Cu1 . 113.41(18) yes
Cu1 7_665 O5 Cu1 . 113.41(18) yes
Cu1 4_655 O5 Cu2 . 105.2(2) yes
Cu1 7_665 O5 Cu2 . 105.2(2) yes
Cu1 . O5 Cu2 . 105.2(2) yes
H62 7_665 O6 H62 4_655 85.2 no
H62 7_665 O6 H63 7_665 108.1 no
H62 4_655 O6 H63 7_665 63.9 no
H62 7_665 O6 H63 4_655 33.7 no
H62 4_655 O6 H63 4_655 108.1 no
H63 7_665 O6 H63 4_655 96.0 no
H62 7_665 O6 Cu2 . 128.6 no
H62 4_655 O6 Cu2 . 128.6 no
H63 7_665 O6 Cu2 . 120.9 no
H63 4_655 O6 Cu2 . 120.9 no
H62 7_665 O6 H63 . 63.9 no
H62 4_655 O6 H63 . 33.7 no
H63 7_665 O6 H63 . 96.0 no
H63 4_655 O6 H63 . 96.0 no
Cu2 . O6 H63 . 120.9 no
H62 7_665 O6 H62 . 85.2 no
H62 4_655 O6 H62 . 85.2 no
H63 7_665 O6 H62 . 33.7 no
H63 4_655 O6 H62 . 63.9 no
Cu2 . O6 H62 . 128.6 no
H63 . O6 H62 . 108.1 no
Cu1 7_665 Cu1 Cu1 4_655 60.000(13) yes
Cu1 7_665 Cu1 Cl1 . 97.78(7) yes
Cu1 4_655 Cu1 Cl1 . 100.95(7) yes
Cu1 7_665 Cu1 O2 7_665 151.2(2) yes
Cu1 4_655 Cu1 O2 7_665 142.4(2) yes
Cl1 . Cu1 O2 7_665 94.28(17) yes
Cu1 7_665 Cu1 N1 7_665 61.1(2) yes
Cu1 4_655 Cu1 N1 7_665 120.2(2) yes
Cl1 . Cu1 N1 7_665 95.6(2) yes
O2 7_665 Cu1 N1 7_665 91.8(3) yes
Cu1 7_665 Cu1 O5 . 33.29(9) yes
Cu1 4_655 Cu1 O5 . 33.29(9) yes
Cl1 . Cu1 O5 . 85.7(2) yes
O2 7_665 Cu1 O5 . 175.2(2) yes
N1 7_665 Cu1 O5 . 93.0(2) yes
Cu1 7_665 Cu1 O3 . 119.96(18) yes
Cu1 4_655 Cu1 O3 . 61.63(18) yes
Cl1 . Cu1 O3 . 105.6(2) yes
O2 7_665 Cu1 O3 . 81.2(3) yes
N1 7_665 Cu1 O3 . 158.0(2) yes
Cu1 7_665 Cu1 N1 . 96.00(15) yes
Cu1 4_655 Cu1 N1 . 36.48(15) yes
Cl1 . Cu1 N1 . 103.30(15) yes
O2 7_665 Cu1 N1 . 106.6(3) yes
N1 7_665 Cu1 N1 . 152.3(3) yes
Cu1 7_665 Cu1 O3 7_665 36.02(13) yes
Cu1 4_655 Cu1 O3 7_665 95.06(13) yes
Cl1 . Cu1 O3 7_665 100.12(15) yes
O2 7_665 Cu1 O3 7_665 116.0(3) yes
N1 7_665 Cu1 O3 7_665 25.2(2) yes
Cu1 7_665 Cu1 C9 7_665 83.1(2) yes
Cu1 4_655 Cu1 C9 7_665 142.6(2) yes
Cl1 . Cu1 C9 7_665 89.38(18) yes
O2 7_665 Cu1 C9 7_665 70.9(3) yes
N1 7_665 Cu1 C9 7_665 22.4(3) yes
Cu1 7_665 Cu1 Cu2 . 58.667(19) yes
Cu1 4_655 Cu1 Cu2 . 58.667(19) yes
Cl1 . Cu1 Cu2 . 47.83(6) yes
O2 7_665 Cu1 Cu2 . 141.53(16) yes
N1 7_665 Cu1 Cu2 . 97.6(2) yes
Cu1 7_665 Cu1 Nd1 . 143.10(2) yes
Cu1 4_655 Cu1 Nd1 . 99.83(5) yes
Cl1 . Cu1 Nd1 . 117.23(8) yes
O2 7_665 Cu1 Nd1 . 43.1(2) yes
N1 7_665 Cu1 Nd1 . 122.0(2) yes
O5 . Cu1 O3 . 94.13(19) yes
O5 . Cu1 N1 . 68.78(16) yes
O3 . Cu1 N1 . 25.4(2) yes
O5 . Cu1 O3 7_665 68.75(14) yes
O3 . Cu1 O3 7_665 147.9(3) yes
N1 . Cu1 O3 7_665 129.13(16) yes
O5 . Cu1 C9 7_665 114.0(2) yes
O3 . Cu1 C9 7_665 149.3(3) yes
N1 . Cu1 C9 7_665 167.3(2) yes
O3 7_665 Cu1 C9 7_665 47.6(3) yes
O5 . Cu1 Cu2 . 37.9(2) yes
O3 . Cu1 Cu2 . 100.79(18) yes
N1 . Cu1 Cu2 . 80.95(14) yes
O3 7_665 Cu1 Cu2 . 82.51(12) yes
C9 7_665 Cu1 Cu2 . 109.00(19) yes
O5 . Cu1 Nd1 . 132.98(12) yes
O3 . Cu1 Nd1 . 42.15(18) yes
N1 . Cu1 Nd1 . 66.25(15) yes
O3 7_665 Cu1 Nd1 . 135.79(12) yes
C9 7_665 Cu1 Nd1 . 107.1(2) yes
Cu2 . Cu1 Nd1 . 140.12(4) yes
Cu1 4_655 Cu2 Cu1 . 62.67(4) yes
Cu1 4_655 Cu2 Cu1 7_665 62.67(4) yes
Cu1 . Cu2 Cu1 7_665 62.67(4) yes
Cu1 4_655 Cu2 Cl1 . 111.14(8) yes
Cu1 . Cu2 Cl1 . 55.30(6) yes
Cu1 7_665 Cu2 Cl1 . 107.32(8) yes
Cu1 4_655 Cu2 Cl1 4_655 55.30(6) yes
Cu1 . Cu2 Cl1 4_655 107.32(8) yes
Cu1 7_665 Cu2 Cl1 4_655 111.14(8) yes
Cl1 . Cu2 Cl1 4_655 119.863(10) yes
Cu1 4_655 Cu2 Cl1 7_665 107.32(8) yes
Cu1 . Cu2 Cl1 7_665 111.14(8) yes
Cu1 7_665 Cu2 Cl1 7_665 55.30(6) yes
Cl1 . Cu2 Cl1 7_665 119.863(10) yes
Cl1 4_655 Cu2 Cl1 7_665 119.863(15) yes
Cu1 4_655 Cu2 O5 . 36.90(2) yes
Cu1 . Cu2 O5 . 36.90(2) yes
Cu1 7_665 Cu2 O5 . 36.90(2) yes
Cl1 . Cu2 O5 . 92.13(6) yes
Cl1 4_655 Cu2 O5 . 92.13(6) yes
Cu1 4_655 Cu2 O6 . 143.10(3) yes
Cu1 . Cu2 O6 . 143.10(2) yes
Cu1 7_665 Cu2 O6 . 143.10(2) yes
Cl1 . Cu2 O6 . 87.87(6) yes
Cl1 4_655 Cu2 O6 . 87.87(6) yes
Cl1 7_665 Cu2 O5 . 92.13(6) yes
Cl1 7_665 Cu2 O6 . 87.87(6) yes
O5 . Cu2 O6 . 179.994 yes
Cu1 11_546 Nd1 Cu1 . 73.94(3) yes
Cu1 11_546 Nd1 O4 11_546 85.07(18) yes
Cu1 . Nd1 O4 11_546 132.8(2) yes
Cu1 11_546 Nd1 O4 . 132.8(2) yes
Cu1 . Nd1 O4 . 85.07(18) yes
O4 11_546 Nd1 O4 . 136.4(4) yes
Cu1 11_546 Nd1 O1 17_656 105.0(2) yes
Cu1 . Nd1 O1 17_656 148.2(2) yes
O4 11_546 Nd1 O1 17_656 77.6(3) yes
O4 . Nd1 O1 17_656 72.5(3) yes
Cu1 11_546 Nd1 O1 7_665 148.2(2) yes
Cu1 . Nd1 O1 7_665 105.0(2) yes
O4 11_546 Nd1 O1 7_665 72.5(3) yes
O4 . Nd1 O1 7_665 77.6(3) yes
O1 17_656 Nd1 O1 7_665 92.2(5) yes
Cu1 11_546 Nd1 O2 17_656 33.42(13) yes
Cu1 . Nd1 O2 17_656 98.49(13) yes
O4 11_546 Nd1 O2 17_656 84.3(3) yes
O4 . Nd1 O2 17_656 114.7(3) yes
O1 17_656 Nd1 O2 17_656 72.2(3) yes
Cu1 11_546 Nd1 O2 7_665 98.49(13) yes
Cu1 . Nd1 O2 7_665 33.42(13) yes
O4 11_546 Nd1 O2 7_665 114.7(3) yes
O4 . Nd1 O2 7_665 84.3(3) yes
O1 17_656 Nd1 O2 7_665 154.5(2) yes
Cu1 11_546 Nd1 O3 11_546 32.06(15) yes
Cu1 . Nd1 O3 11_546 69.22(14) yes
O4 11_546 Nd1 O3 11_546 70.7(2) yes
O4 . Nd1 O3 11_546 152.7(2) yes
O1 17_656 Nd1 O3 11_546 126.3(3) yes
Cu1 11_546 Nd1 O3 . 69.22(14) yes
Cu1 . Nd1 O3 . 32.06(15) yes
O4 11_546 Nd1 O3 . 152.7(2) yes
O4 . Nd1 O3 . 70.7(2) yes
O1 17_656 Nd1 O3 . 116.9(3) yes
O1 7_665 Nd1 O2 17_656 154.5(2) yes
O1 7_665 Nd1 O2 7_665 72.2(3) yes
O2 17_656 Nd1 O2 7_665 129.1(3) yes
O1 7_665 Nd1 O3 11_546 116.9(3) yes
O2 17_656 Nd1 O3 11_546 62.7(2) yes
O2 7_665 Nd1 O3 11_546 79.18(19) yes
O1 7_665 Nd1 O3 . 126.3(3) yes
O2 17_656 Nd1 O3 . 79.18(19) yes
O2 7_665 Nd1 O3 . 62.7(2) yes
O3 11_546 Nd1 O3 . 82.4(3) yes
H62 4_655 H63 O6 . 86.0 no
H63 7_665 H62 O6 . 60.3 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 . 1.483(18) yes
C1 O1 . 1.424(14) yes
C1 H6623 . 0.972 no
C1 H12 . 0.971 no
C2 C3 . 1.48(2) yes
C2 C8 . 1.358(14) yes
C3 C4 . 1.32(2) yes
C3 H31 . 0.931 no
C4 C5 . 1.469(17) yes
C4 C6 . 1.30(2) yes
C5 H52 . 0.963 no
C5 H53 . 0.962 no
C5 H51 . 0.956 no
C6 C7 . 1.369(14) yes
C6 H61 . 0.932 no
C7 C8 . 1.399(16) yes
C7 C9 . 1.397(14) yes
C8 O2 . 1.362(12) yes
C9 Cu1 4_655 2.869(10) yes
C9 N1 . 1.307(10) yes
C9 H91 . 0.936 no
N1 Cu1 4_655 1.935(7) yes
N1 O3 . 1.387(7) yes
N1 Cu1 . 2.849(7) yes
Cl1 Cu1 . 2.620(2) yes
Cl1 Cu2 . 2.361(3) yes
O1 Nd1 17_656 2.445(8) yes
O1 H11 . 0.823 no
O2 Nd1 17_656 2.439(7) yes
O2 Cu1 4_655 1.966(5) yes
O3 Cu1 4_655 2.865(6) yes
O3 Cu1 . 1.915(6) yes
O3 Nd1 . 2.421(6) yes
O4 Nd1 . 2.460(7) yes
O4 H41 . 0.824 no
O4 H42 . 0.830 no
O5 Cu1 4_655 1.931(2) yes
O5 Cu1 7_665 1.931(2) yes
O5 Cu1 . 1.931(2) yes
O5 Cu2 . 1.976(8) yes
O6 H62 7_665 0.882 no
O6 H62 4_655 0.882 no
O6 H63 7_665 0.768 no
O6 H63 4_655 0.768 no
O6 Cu2 . 1.976(11) yes
O6 H63 . 0.768 no
O6 H62 . 0.882 no
Cu1 Cu1 7_665 3.2273(15) yes
Cu1 Cu1 4_655 3.2273(15) yes
Cu1 Cu2 . 3.1031(16) yes
Cu1 Nd1 . 3.4718(12) yes
H63 H62 4_655 0.490 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 -0.007 -0.004 -0.005 3626 769 ' '
