#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:09:40 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179654 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/07/4510788.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_4510788
loop_
_publ_author_name
'Díaz-Gallifa, Pau'
'Fabelo, Oscar'
'Cañadillas-Delgado, Laura'
'Pasán, Jorge'
'Labrador, Ana'
'Lloret, Francesc'
'Julve, Miguel'
'Ruiz-Pérez, Catalina'
_publ_section_title
;
 Synthesis, Crystal Structure and Magnetic Characterization of a Series of
 CuII--LnIIIHeterometallic [Ln = La, Ce, Pr, Nd and Sm) Metal--Organic
 Compounds with an Unusual Single Crystal to Single Crystal Phase
 Transition
;
_journal_issue                   11
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4735
_journal_paper_doi               10.1021/cg4008679
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C25 H43 Cu2 Nd2 O39'
_chemical_formula_weight         1383.15
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.61(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.927(2)
_cell_length_b                   20.391(4)
_cell_length_c                   19.807(4)
_cell_measurement_temperature    293(2)
_cell_volume                     4351.3(15)
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_collection       'MxCube (ESRF, 2006)'
_computing_data_reduction        'HKL2000 (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9.6
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Single-axis HUBER diffractometer'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_detector       'ADSC Q210r CCD (binned mode)'
_diffrn_radiation_monochromator  'Si 111'
_diffrn_radiation_wavelength     0.73830
_diffrn_reflns_av_R_equivalents  0.0744
_diffrn_reflns_av_sigmaI/netI    0.0647
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25298
_diffrn_reflns_theta_full        24.21
_diffrn_reflns_theta_max         24.21
_diffrn_reflns_theta_min         1.50
_diffrn_source                   synchrotron
_diffrn_source_type              'ESRF-CRG BM16'
_exptl_absorpt_coefficient_mu    3.624
_exptl_absorpt_correction_T_max  0.1111
_exptl_absorpt_correction_T_min  0.0900
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
;
Interpolation using  Int.Tab. Vol. C (1992) p. 523,Tab. 6.3.3.3
for values of muR in the range 0-2.5, and Int.Tab. Vol.II (1959)
p.302; Table 5.3.6 B for muR in the range 2.6-10.0.
The interpolation procedure of C.W.Dwiggins Jr (Acta Cryst.(1975)
A31,146-148) is used with some modification.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.111
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Neddle
_exptl_crystal_F_000             2732
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.15
_exptl_crystal_size_rad          0.5000
_refine_diff_density_max         1.852
_refine_diff_density_min         -1.353
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         5986
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0426
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0584P)²+5.4054P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1066
_refine_ls_wR_factor_ref         0.1224
_reflns_number_gt                4238
_reflns_number_total             5986
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            4B.cif
_cod_data_source_block           4B
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_refine_ls_hydrogen_treatment' value 'Constr' changed
to 'constr' according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        4351.4(15)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4510788
#BEGIN Tags that were not found in dictionaries:
_exptl_absorpt_correction_t_ave  0.1026
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Nd1 Nd -0.46257(4) 0.12788(3) 0.34552(2) 0.01387(16) Uani 1 1 d .
Nd2 Nd 0.84111(4) 0.12698(3) 1.08197(2) 0.01669(16) Uani 1 1 d .
Cu1 Cu 0.08014(9) 0.17391(5) 0.83151(5) 0.0158(3) Uani 1 1 d .
Cu2 Cu 0.29529(9) 0.17337(5) 0.58979(5) 0.0153(3) Uani 1 1 d .
C1 C -0.2549(7) 0.2593(5) 0.5224(4) 0.016(2) Uani 1 1 d .
C2 C -0.2886(7) 0.2964(4) 0.5761(4) 0.0154(19) Uani 1 1 d .
C3 C -0.2133(7) 0.2921(5) 0.6402(4) 0.019(2) Uani 1 1 d .
H3 H -0.2317 0.3175 0.6762 0.023 Uiso 1 1 calc R
C4 C -0.1111(7) 0.2504(4) 0.6507(4) 0.0134(19) Uani 1 1 d .
C5 C -0.0786(8) 0.2139(5) 0.5967(4) 0.019(2) Uani 1 1 d .
C6 C -0.1518(7) 0.2199(4) 0.5325(4) 0.0132(19) Uani 1 1 d .
H6 H -0.1304 0.1968 0.4957 0.016 Uiso 1 1 calc R
C7 C -0.3259(7) 0.2672(5) 0.4495(4) 0.015(2) Uani 1 1 d .
C8 C -0.4093(7) 0.3313(5) 0.5705(4) 0.017(2) Uani 1 1 d .
C9 C -0.0433(7) 0.2415(5) 0.7215(4) 0.018(2) Uani 1 1 d .
C10 C 0.0347(8) 0.1721(5) 0.6055(4) 0.020(2) Uani 1 1 d .
C11 C -0.1266(7) -0.0136(4) 0.4869(4) 0.017(2) Uani 1 1 d .
C12 C -0.0785(7) 0.0346(4) 0.4495(4) 0.017(2) Uani 1 1 d .
C13 C 0.0495(8) 0.0470(5) 0.4628(4) 0.021(2) Uani 1 1 d .
H13 H 0.0828 0.0784 0.4371 0.025 Uiso 1 1 calc R
C14 C -0.2617(7) -0.0319(5) 0.4755(5) 0.022(2) Uani 1 1 d .
C15 C -0.1600(7) 0.0749(5) 0.3958(5) 0.022(2) Uani 1 1 d .
C20 C 0.4552(8) 0.2068(5) 0.8274(4) 0.019(2) Uani 1 1 d .
C21 C 0.4872(7) 0.2439(4) 0.7711(4) 0.016(2) Uani 1 1 d .
C22 C 0.5882(7) 0.2858(5) 0.7830(4) 0.018(2) Uani 1 1 d .
H22 H 0.6056 0.3124 0.7476 0.021 Uiso 1 1 calc R
C23 C 0.6646(7) 0.2891(4) 0.8469(4) 0.0140(19) Uani 1 1 d .
C24 C 0.6343(7) 0.2529(4) 0.9008(4) 0.016(2) Uani 1 1 d .
C25 C 0.5313(8) 0.2118(5) 0.8905(4) 0.019(2) Uani 1 1 d .
H25 H 0.5131 0.1870 0.9270 0.023 Uiso 1 1 calc R
C26 C 0.3398(8) 0.1677(4) 0.8227(4) 0.016(2) Uani 1 1 d .
C27 C 0.4178(7) 0.2349(5) 0.7006(4) 0.015(2) Uani 1 1 d .
C28 C 0.7849(8) 0.3279(5) 0.8537(4) 0.020(2) Uani 1 1 d .
C29 C 0.7023(7) 0.2594(5) 0.9727(4) 0.018(2) Uani 1 1 d .
O1 O -0.3602(6) 0.2168(3) 0.4160(3) 0.0244(16) Uani 1 1 d .
O2 O -0.3406(5) 0.3245(3) 0.4269(3) 0.0230(15) Uani 1 1 d .
O3 O -0.5030(5) 0.3058(3) 0.5325(3) 0.0186(14) Uani 1 1 d .
O4 O -0.4201(5) 0.3805(3) 0.6062(3) 0.0265(15) Uani 1 1 d .
O5 O -0.0367(6) 0.2881(3) 0.7633(3) 0.0252(15) Uani 1 1 d .
O6 O -0.0010(5) 0.1849(3) 0.7370(3) 0.0223(15) Uani 1 1 d .
O7 O 0.1376(5) 0.2048(3) 0.6143(3) 0.0239(15) Uani 1 1 d .
O8 O 0.0268(6) 0.1125(4) 0.6030(3) 0.0324(17) Uani 1 1 d .
O9 O -0.3079(5) -0.0648(3) 0.4235(3) 0.0234(15) Uani 1 1 d .
O10 O -0.3225(5) -0.0121(3) 0.5209(3) 0.0286(16) Uani 1 1 d .
O11 O -0.2741(5) 0.0751(3) 0.3969(3) 0.0241(15) Uani 1 1 d .
O12 O -0.1077(6) 0.1083(4) 0.3549(4) 0.045(2) Uani 1 1 d .
O13 O 0.2407(5) 0.1979(3) 0.8038(3) 0.0201(14) Uani 1 1 d .
O14 O 0.3493(6) 0.1094(3) 0.8424(3) 0.0328(17) Uani 1 1 d .
O15 O 0.3755(5) 0.1779(3) 0.6855(3) 0.0204(15) Uani 1 1 d .
O16 O 0.4087(6) 0.2814(3) 0.6592(3) 0.0236(15) Uani 1 1 d .
O17 O 0.7934(5) 0.3798(3) 0.8223(3) 0.0273(16) Uani 1 1 d .
O18 O 0.8779(5) 0.3010(3) 0.8896(3) 0.0215(15) Uani 1 1 d .
O19 O 0.7305(5) 0.2088(3) 1.0079(3) 0.0234(15) Uani 1 1 d .
O20 O 0.7214(5) 0.3176(3) 0.9941(3) 0.0198(14) Uani 1 1 d .
O1W O -0.4878(5) 0.0894(3) 0.4647(3) 0.0239(15) Uani 1 1 d .
O2W O -0.4985(6) 0.0040(3) 0.3444(3) 0.0381(19) Uani 1 1 d .
O3W O -0.4859(8) 0.0795(4) 0.2265(4) 0.057(2) Uani 1 1 d .
O4W O -0.2875(5) 0.1710(3) 0.2858(3) 0.0229(15) Uani 1 1 d .
O5W O 0.6646(5) 0.1639(3) 1.1422(3) 0.0286(16) Uani 1 1 d .
O6W O 0.8842(8) 0.0804(4) 1.2009(4) 0.053(2) Uani 1 1 d .
O7W O 0.8880(8) 0.0057(4) 1.0799(4) 0.045(2) Uani 1 1 d .
O8W O 0.6481(7) 0.0630(4) 1.0373(4) 0.051(2) Uani 1 1 d .
O9W O 0.8806(7) 0.0841(3) 0.9683(3) 0.0364(18) Uani 1 1 d .
O10W O -0.0863(5) 0.1738(3) 0.8638(3) 0.0248(15) Uani 1 1 d .
O11W O 0.0753(10) 0.0668(4) 0.8100(4) 0.070(3) Uani 1 1 d .
O13W O 0.4663(5) 0.1778(3) 0.5610(3) 0.0226(15) Uani 1 1 d .
O1X O 0.7511(8) -0.0230(5) 0.9108(5) 0.073(3) Uani 1 1 d .
O2X O 0.8122(7) 0.0578(4) 0.6282(4) 0.058(2) Uani 1 1 d .
O3X O 0.6151(8) -0.0748(5) 1.0113(5) 0.071(3) Uani 1 1 d .
O4X O 0.5540(9) 0.0395(5) 0.8249(7) 0.098(4) Uani 1 1 d .
O5X O 0.1953(10) 0.0433(5) 0.7074(5) 0.084(3) Uani 1 1 d .
O6X O 0.8613(10) -0.0182(6) 0.7441(5) 0.097(4) Uani 1 1 d .
O7AX O 0.7382(13) 0.1057(9) 0.7870(8) 0.057(5) Uani 0.50 1 d P
O7BX O 0.6394(13) 0.1251(11) 0.6691(8) 0.070(6) Uani 0.50 1 d P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O11 Nd1 O5 140.8(2) . 4_565
O11 Nd1 O1 79.1(2) . .
O5 Nd1 O1 85.9(2) 4_565 .
O11 Nd1 O3W 99.6(3) . .
O5 Nd1 O3W 71.1(3) 4_565 .
O1 Nd1 O3W 142.0(2) . .
O11 Nd1 O18 134.7(2) . 4_465
O5 Nd1 O18 69.7(2) 4_565 4_465
O1 Nd1 O18 69.7(2) . 4_465
O3W Nd1 O18 125.2(2) . 4_465
O11 Nd1 O1W 71.7(2) . .
O5 Nd1 O1W 140.3(2) 4_565 .
O1 Nd1 O1W 79.0(2) . .
O3W Nd1 O1W 137.3(2) . .
O18 Nd1 O1W 70.72(19) 4_465 .
O11 Nd1 O2W 71.3(2) . .
O5 Nd1 O2W 131.5(2) 4_565 .
O1 Nd1 O2W 142.5(2) . .
O3W Nd1 O2W 67.4(2) . .
O18 Nd1 O2W 117.1(2) 4_465 .
O1W Nd1 O2W 70.3(2) . .
O11 Nd1 O4W 72.25(19) . .
O5 Nd1 O4W 68.8(2) 4_565 .
O1 Nd1 O4W 72.8(2) . .
O3W Nd1 O4W 70.8(2) . .
O18 Nd1 O4W 124.9(2) 4_465 .
O1W Nd1 O4W 137.50(19) . .
O2W Nd1 O4W 117.4(2) . .
O11 Nd1 O17 145.2(2) . 4_465
O5 Nd1 O17 73.0(2) 4_565 4_465
O1 Nd1 O17 119.8(2) . 4_465
O3W Nd1 O17 82.7(3) . 4_465
O18 Nd1 O17 50.15(19) 4_465 4_465
O1W Nd1 O17 83.1(2) . 4_465
O2W Nd1 O17 77.9(2) . 4_465
O4W Nd1 O17 138.7(2) . 4_465
O11 Nd1 C28 149.9(2) . 4_465
O5 Nd1 C28 66.8(2) 4_565 4_465
O1 Nd1 C28 94.9(2) . 4_465
O3W Nd1 C28 102.8(3) . 4_465
O18 Nd1 C28 25.4(2) 4_465 4_465
O1W Nd1 C28 78.2(2) . 4_465
O2W Nd1 C28 99.2(3) . 4_465
O4W Nd1 C28 134.5(2) . 4_465
O17 Nd1 C28 25.0(2) 4_465 4_465
O19 Nd2 O16 85.4(2) . 4_666
O19 Nd2 O8W 80.7(3) . .
O16 Nd2 O8W 139.8(2) 4_666 .
O19 Nd2 O6W 146.1(2) . .
O16 Nd2 O6W 73.3(2) 4_666 .
O8W Nd2 O6W 98.6(3) . .
O19 Nd2 O3 71.8(2) . 4_766
O16 Nd2 O3 70.96(19) 4_666 4_766
O8W Nd2 O3 137.0(2) . 4_766
O6W Nd2 O3 122.7(2) . 4_766
O19 Nd2 O9W 80.7(2) . .
O16 Nd2 O9W 138.1(2) 4_666 .
O8W Nd2 O9W 76.4(2) . .
O6W Nd2 O9W 132.4(2) . .
O3 Nd2 O9W 67.1(2) 4_766 .
O19 Nd2 O7W 138.6(2) . .
O16 Nd2 O7W 135.7(2) 4_666 .
O8W Nd2 O7W 69.3(3) . .
O6W Nd2 O7W 68.8(2) . .
O3 Nd2 O7W 112.0(2) 4_766 .
O9W Nd2 O7W 65.2(2) . .
O19 Nd2 O5W 74.8(2) . .
O16 Nd2 O5W 69.8(2) 4_666 .
O8W Nd2 O5W 70.2(2) . .
O6W Nd2 O5W 73.2(2) . .
O3 Nd2 O5W 129.7(2) 4_766 .
O9W Nd2 O5W 141.1(2) . .
O7W Nd2 O5W 118.0(2) . .
O19 Nd2 O4 123.0(2) . 4_766
O16 Nd2 O4 74.9(2) 4_666 4_766
O8W Nd2 O4 143.0(2) . 4_766
O6W Nd2 O4 77.1(2) . 4_766
O3 Nd2 O4 51.18(19) 4_766 4_766
O9W Nd2 O4 80.0(2) . 4_766
O7W Nd2 O4 75.1(2) . 4_766
O5W Nd2 O4 138.8(2) . 4_766
O19 Nd2 C8 97.6(2) . 4_766
O16 Nd2 C8 68.6(2) 4_666 4_766
O8W Nd2 C8 150.4(2) . 4_766
O6W Nd2 C8 98.8(3) . 4_766
O3 Nd2 C8 26.0(2) 4_766 4_766
O9W Nd2 C8 74.3(2) . 4_766
O7W Nd2 C8 95.2(3) . 4_766
O5W Nd2 C8 138.2(2) . 4_766
O4 Nd2 C8 25.4(2) 4_766 4_766
O2 Cu1 O6 172.4(3) 4_666 .
O2 Cu1 O13 89.6(2) 4_666 .
O6 Cu1 O13 89.3(2) . .
O2 Cu1 O10W 88.4(2) 4_666 .
O6 Cu1 O10W 90.9(2) . .
O13 Cu1 O10W 165.7(3) . .
O2 Cu1 O11W 101.3(3) 4_666 .
O6 Cu1 O11W 86.3(3) . .
O13 Cu1 O11W 100.5(3) . .
O10W Cu1 O11W 93.8(3) . .
O20 Cu2 O15 171.6(3) 4_565 .
O20 Cu2 O7 88.4(2) 4_565 .
O15 Cu2 O7 90.8(2) . .
O20 Cu2 O13W 88.5(2) 4_565 .
O15 Cu2 O13W 89.2(2) . .
O7 Cu2 O13W 158.5(3) . .
O20 Cu2 O9 90.1(2) 4_565 3_556
O15 Cu2 O9 97.7(2) . 3_556
O7 Cu2 O9 115.1(2) . 3_556
O13W Cu2 O9 86.2(2) . 3_556
C6 C1 C2 121.2(7) . .
C6 C1 C7 118.4(7) . .
C2 C1 C7 120.2(7) . .
C3 C2 C1 117.8(8) . .
C3 C2 C8 118.6(7) . .
C1 C2 C8 122.9(7) . .
C4 C3 C2 120.8(8) . .
C3 C4 C5 120.7(7) . .
C3 C4 C9 118.7(7) . .
C5 C4 C9 120.5(8) . .
C6 C5 C4 118.2(8) . .
C6 C5 C10 119.8(7) . .
C4 C5 C10 121.9(7) . .
C1 C6 C5 121.3(8) . .
O1 C7 O2 124.7(8) . .
O1 C7 C1 118.4(8) . .
O2 C7 C1 116.8(8) . .
O4 C8 O3 121.4(8) . .
O4 C8 C2 120.7(8) . .
O3 C8 C2 117.6(8) . .
O4 C8 Nd2 62.6(4) . 4_465
O3 C8 Nd2 59.6(4) . 4_465
C2 C8 Nd2 165.6(6) . 4_465
O5 C9 O6 123.6(8) . .
O5 C9 C4 119.7(8) . .
O6 C9 C4 116.5(8) . .
O8 C10 O7 125.0(8) . .
O8 C10 C5 121.0(8) . .
O7 C10 C5 114.0(8) . .
C13 C11 C12 119.8(8) 3_556 .
C13 C11 C14 117.0(8) 3_556 .
C12 C11 C14 123.2(7) . .
C11 C12 C13 118.9(8) . .
C11 C12 C15 122.0(7) . .
C13 C12 C15 119.1(8) . .
C11 C13 C12 121.3(8) 3_556 .
O9 C14 O10 124.1(8) . .
O9 C14 C11 120.3(8) . .
O10 C14 C11 115.5(8) . .
O11 C15 O12 124.6(8) . .
O11 C15 C12 117.5(8) . .
O12 C15 C12 117.8(7) . .
C25 C20 C21 118.3(8) . .
C25 C20 C26 118.2(8) . .
C21 C20 C26 123.3(7) . .
C22 C21 C20 118.9(7) . .
C22 C21 C27 120.3(8) . .
C20 C21 C27 120.7(8) . .
C21 C22 C23 121.5(8) . .
C24 C23 C22 119.3(8) . .
C24 C23 C28 121.6(7) . .
C22 C23 C28 118.8(7) . .
C23 C24 C25 120.0(8) . .
C23 C24 C29 122.8(8) . .
C25 C24 C29 117.0(7) . .
C20 C25 C24 121.7(8) . .
O13 C26 O14 125.9(8) . .
O13 C26 C20 116.2(8) . .
O14 C26 C20 117.8(8) . .
O16 C27 O15 123.7(8) . .
O16 C27 C21 119.8(8) . .
O15 C27 C21 116.4(8) . .
O17 C28 O18 122.2(8) . .
O17 C28 C23 122.4(8) . .
O18 C28 C23 115.2(8) . .
O17 C28 Nd1 63.9(5) . 4_766
O18 C28 Nd1 59.3(4) . 4_766
C23 C28 Nd1 164.2(6) . 4_766
O19 C29 O20 125.1(8) . .
O19 C29 C24 119.4(9) . .
O20 C29 C24 115.4(8) . .
C7 O1 Nd1 169.9(6) . .
C7 O2 Cu1 111.9(6) . 4_565
C8 O3 Nd2 94.4(5) . 4_465
C8 O4 Nd2 92.1(5) . 4_465
C9 O5 Nd1 163.8(6) . 4_666
C9 O6 Cu1 115.4(6) . .
C10 O7 Cu2 125.1(6) . .
C14 O9 Cu2 126.8(6) . 3_556
C15 O11 Nd1 141.5(6) . .
C26 O13 Cu1 123.9(6) . .
C27 O15 Cu2 111.1(5) . .
C27 O16 Nd2 166.9(6) . 4_565
C28 O17 Nd1 91.2(5) . 4_766
C28 O18 Nd1 95.3(5) . 4_766
C29 O19 Nd2 163.6(6) . .
C29 O20 Cu2 115.7(6) . 4_666
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 O11 2.394(5) .
Nd1 O5 2.408(6) 4_565
Nd1 O1 2.443(6) .
Nd1 O3W 2.530(7) .
Nd1 O18 2.532(6) 4_465
Nd1 O1W 2.545(6) .
Nd1 O2W 2.556(7) .
Nd1 O4W 2.566(6) .
Nd1 O17 2.634(6) 4_465
Nd1 C28 2.933(9) 4_465
Nd2 O19 2.409(6) .
Nd2 O16 2.450(6) 4_666
Nd2 O8W 2.511(7) .
Nd2 O6W 2.510(7) .
Nd2 O3 2.510(6) 4_766
Nd2 O9W 2.519(6) .
Nd2 O7W 2.527(7) .
Nd2 O5W 2.546(6) .
Nd2 O4 2.577(6) 4_766
Nd2 C8 2.902(8) 4_766
Cu1 O2 1.943(6) 4_666
Cu1 O6 1.946(5) .
Cu1 O13 1.985(6) .
Cu1 O10W 2.026(6) .
Cu1 O11W 2.223(9) .
Cu2 O20 1.941(5) 4_565
Cu2 O15 1.954(5) .
Cu2 O7 1.973(6) .
Cu2 O13W 2.045(6) .
Cu2 O9 2.236(6) 3_556
C1 C6 1.371(12) .
C1 C2 1.404(12) .
C1 C7 1.529(11) .
C2 C3 1.394(11) .
C2 C8 1.487(12) .
C3 C4 1.391(12) .
C4 C5 1.398(12) .
C4 C9 1.483(11) .
C5 C6 1.390(11) .
C5 C10 1.489(12) .
C7 O1 1.247(11) .
C7 O2 1.252(11) .
C8 O4 1.245(11) .
C8 O3 1.276(10) .
C8 Nd2 2.902(8) 4_465
C9 O5 1.255(11) .
C9 O6 1.263(11) .
C10 O8 1.218(12) .
C10 O7 1.294(11) .
C11 C13 1.373(12) 3_556
C11 C12 1.384(12) .
C11 C14 1.503(11) .
C12 C13 1.402(11) .
C12 C15 1.513(12) .
C13 C11 1.373(12) 3_556
C14 O9 1.261(11) .
C14 O10 1.271(11) .
C15 O11 1.251(10) .
C15 O12 1.265(11) .
C20 C25 1.386(11) .
C20 C21 1.438(12) .
C20 C26 1.481(12) .
C21 C22 1.384(12) .
C21 C27 1.485(12) .
C22 C23 1.397(11) .
C23 C24 1.384(12) .
C23 C28 1.520(12) .
C24 C25 1.390(12) .
C24 C29 1.498(12) .
C26 O13 1.247(10) .
C26 O14 1.251(11) .
C27 O16 1.247(11) .
C27 O15 1.268(11) .
C28 O17 1.239(11) .
C28 O18 1.265(10) .
C28 Nd1 2.933(9) 4_766
C29 O19 1.256(11) .
C29 O20 1.265(11) .
O2 Cu1 1.943(6) 4_565
O3 Nd2 2.510(6) 4_465
O4 Nd2 2.577(6) 4_465
O5 Nd1 2.408(6) 4_666
O9 Cu2 2.236(6) 3_556
O16 Nd2 2.450(6) 4_565
O17 Nd1 2.634(6) 4_766
O18 Nd1 2.532(6) 4_766
O20 Cu2 1.941(5) 4_666
