#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/07/4510784.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_4510784
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 H52 Cu2 O43.5 Sm2'
_chemical_formula_weight         1476.46
_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                 99.64(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.923(2)
_cell_length_b                   22.771(5)
_cell_length_c                   19.758(4)
_cell_measurement_temperature    293(2)
_cell_volume                     4845.0(18)
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_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     0.73790
_diffrn_reflns_av_R_equivalents  0.0705
_diffrn_reflns_av_sigmaI/netI    0.0571
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            39465
_diffrn_reflns_theta_full        28.22
_diffrn_reflns_theta_max         28.22
_diffrn_reflns_theta_min         1.43
_diffrn_source                   synchrotron
_diffrn_source_type              'ESRF-CRG BM16'
_exptl_absorpt_coefficient_mu    3.665
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.7431
_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    2.024
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2927
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_crystal_size_rad          0.0500
_refine_diff_density_max         3.077
_refine_diff_density_min         -3.401
_refine_diff_density_rms         0.241
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     658
_refine_ls_number_reflns         10595
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0620
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0957P)²+38.2656P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1730
_refine_ls_wR_factor_ref         0.1833
_reflns_number_gt                9225
_reflns_number_total             10595
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            5A.cif
_cod_data_source_block           set1y2
_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.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        4845.0(17)
_cod_original_sg_symbol_H-M      P21/n
_cod_original_formula_sum        'C25 H52 Cu2 O43.50 Sm2'
_cod_database_code               4510784
#BEGIN Tags that were not found in dictionaries:
_exptl_absorpt_correction_t_ave  0.7442
#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
Cu1 Cu 0.09079(6) 0.17604(4) 0.89974(4) 0.01784(18) Uani 1 1 d .
Cu2 Cu 0.30485(6) 0.17721(3) 0.65338(3) 0.01543(17) Uani 1 1 d .
Sm1 Sm -0.45921(3) 0.146875(13) 0.400090(15) 0.01284(11) Uani 1 1 d .
Sm2 Sm 0.85334(3) 0.146442(15) 1.147341(18) 0.02054(12) Uani 1 1 d .
C1 C -0.2473(5) 0.2506(3) 0.5861(3) 0.0165(12) Uani 1 1 d .
C2 C -0.2799(5) 0.2805(3) 0.6420(3) 0.0165(11) Uani 1 1 d .
C3 C -0.2073(5) 0.2750(3) 0.7066(3) 0.0184(12) Uani 1 1 d .
H013 H -0.2277 0.2962 0.7434 0.022 Uiso 1 1 calc R
C4 C -0.1038(5) 0.2380(3) 0.7164(3) 0.0150(11) Uani 1 1 d .
C5 C -0.0712(5) 0.2078(3) 0.6600(3) 0.0157(11) Uani 1 1 d .
C6 C -0.1429(5) 0.2149(3) 0.5953(3) 0.0194(12) Uani 1 1 d .
H006 H -0.1205 0.1955 0.5578 0.023 Uiso 1 1 calc R
C7 C -0.3158(5) 0.2603(3) 0.5140(3) 0.0173(12) Uani 1 1 d .
C8 C -0.4006(5) 0.3127(3) 0.6374(3) 0.0198(12) Uani 1 1 d .
C9 C -0.0362(5) 0.2294(3) 0.7875(3) 0.0171(12) Uani 1 1 d .
C10 C 0.0460(5) 0.1731(3) 0.6652(3) 0.0175(12) Uani 1 1 d .
C11 C -0.1268(5) -0.0042(3) 0.5014(3) 0.0201(12) Uani 1 1 d .
C12 C -0.0787(6) 0.0458(3) 0.4734(4) 0.0262(14) Uani 1 1 d .
C13 C 0.0492(6) 0.0488(3) 0.4728(4) 0.0322(17) Uani 1 1 d .
H020 H 0.0818 0.0817 0.4544 0.039 Uiso 1 1 calc R
C14 C -0.2627(5) -0.0101(3) 0.5074(4) 0.0223(13) Uani 1 1 d .
C15 C -0.1584(6) 0.0946(4) 0.4429(5) 0.045(2) Uani 1 1 d .
C20 C 0.4655(5) 0.2090(3) 0.8923(3) 0.0152(11) Uani 1 1 d .
C21 C 0.4934(5) 0.2409(3) 0.8364(3) 0.0163(12) Uani 1 1 d .
C22 C 0.5943(5) 0.2789(3) 0.8458(3) 0.0163(11) Uani 1 1 d .
H014 H 0.6116 0.3008 0.8088 0.020 Uiso 1 1 calc R
C23 C 0.6708(5) 0.2850(3) 0.9100(3) 0.0153(11) Uani 1 1 d .
C24 C 0.6412(5) 0.2534(3) 0.9661(3) 0.0179(12) Uani 1 1 d .
C25 C 0.5390(5) 0.2156(3) 0.9567(3) 0.0192(12) Uani 1 1 d .
H002 H 0.5199 0.1945 0.9938 0.023 Uiso 1 1 calc R
C26 C 0.3523(5) 0.1703(3) 0.8889(3) 0.0180(12) Uani 1 1 d .
C27 C 0.4249(5) 0.2309(3) 0.7651(3) 0.0187(12) Uani 1 1 d .
C28 C 0.7916(5) 0.3177(3) 0.9149(3) 0.0189(12) Uani 1 1 d .
C29 C 0.7110(5) 0.2611(3) 1.0369(3) 0.0176(12) Uani 1 1 d .
O1 O -0.3509(4) 0.2168(2) 0.4777(2) 0.0233(10) Uani 1 1 d .
O2 O -0.3275(4) 0.3128(2) 0.4950(2) 0.0240(10) Uani 1 1 d .
O3 O -0.4945(4) 0.2909(2) 0.5987(2) 0.0208(9) Uani 1 1 d .
O4 O -0.4112(5) 0.3569(2) 0.6734(3) 0.0279(11) Uani 1 1 d .
O5 O -0.0290(4) 0.2715(2) 0.8288(2) 0.0232(10) Uani 1 1 d .
O6 O 0.0067(4) 0.1784(2) 0.8037(2) 0.0233(10) Uani 1 1 d .
O7 O 0.1451(4) 0.2017(2) 0.6803(2) 0.0193(9) Uani 1 1 d .
O8 O 0.0385(5) 0.1195(2) 0.6519(3) 0.0361(13) Uani 1 1 d .
O9 O -0.3315(4) -0.0395(2) 0.4620(3) 0.0313(11) Uani 1 1 d .
O10 O -0.2986(4) 0.0122(3) 0.5595(3) 0.0332(12) Uani 1 1 d .
O11 O -0.2754(4) 0.0903(2) 0.4383(3) 0.0259(11) Uani 1 1 d .
O12 O -0.1075(6) 0.1377(4) 0.4209(8) 0.136(6) Uani 1 1 d .
O13 O 0.2496(4) 0.1947(2) 0.8683(2) 0.0218(9) Uani 1 1 d .
O14 O 0.3653(5) 0.1191(3) 0.9089(3) 0.0412(14) Uani 1 1 d .
O15 O 0.3879(4) 0.1797(2) 0.7495(2) 0.0224(10) Uani 1 1 d .
O16 O 0.4124(5) 0.2734(2) 0.7239(2) 0.0300(11) Uani 1 1 d .
O17 O 0.8010(4) 0.3626(2) 0.8796(3) 0.0289(11) Uani 1 1 d .
O18 O 0.8851(4) 0.2955(2) 0.9526(2) 0.0222(10) Uani 1 1 d .
O19 O 0.7409(4) 0.2166(2) 1.0731(2) 0.0256(10) Uani 1 1 d .
O20 O 0.7279(4) 0.3135(2) 1.0578(2) 0.0247(10) Uani 1 1 d .
O1W O -0.4747(4) 0.1044(2) 0.5173(2) 0.0244(10) Uani 1 1 d .
O2W O -0.5122(4) 0.0409(2) 0.3893(3) 0.0262(10) Uani 1 1 d .
O3W O -0.4805(6) 0.1096(3) 0.2810(3) 0.0442(15) Uani 1 1 d .
O4W O -0.2847(4) 0.1882(2) 0.3453(3) 0.0290(11) Uani 1 1 d .
O5W O 0.6670(6) 0.1767(3) 1.1977(4) 0.0481(16) Uani 1 1 d .
O6W O 0.8832(11) 0.1049(5) 1.2637(5) 0.109(4) Uani 1 1 d .
O7W O 0.9249(13) 0.0407(5) 1.1605(6) 0.125(5) Uani 1 1 d .
O8W O 0.6782(8) 0.0827(4) 1.1036(5) 0.086(3) Uani 1 1 d .
O9W O 0.8929(7) 0.1043(3) 1.0402(3) 0.0549(18) Uani 1 1 d .
O10W O -0.0722(4) 0.1786(3) 0.9334(3) 0.0301(11) Uani 1 1 d .
O11W O 0.1134(10) 0.0788(3) 0.9064(5) 0.085(3) Uani 1 1 d .
O12W O 0.2690(5) 0.0806(2) 0.6529(3) 0.0316(11) Uani 1 1 d .
O13W O 0.4726(4) 0.1765(2) 0.6226(2) 0.0249(10) Uani 1 1 d .
O1X O 0.8315(7) 0.0615(4) 0.6696(4) 0.0602(19) Uani 1 1 d .
O2X O 0.7406(8) 0.1240(5) 0.8606(5) 0.093(3) Uani 1 1 d .
O3X O 0.6465(9) 0.1142(6) 0.7243(5) 0.102(4) Uani 1 1 d .
O4X O 0.8803(15) -0.0624(5) 0.6984(7) 0.161(7) Uani 1 1 d .
O5X O 0.7169(19) -0.0686(10) 0.8215(18) 0.306(17) Uani 1 1 d .
O6X O 0.885(3) 0.0285(12) 0.8096(13) 0.36(2) Uani 1 1 d .
O7X O 0.5841(16) 0.0590(8) 0.9345(16) 0.266(14) Uani 1 1 d .
O8X O 0.5831(19) -0.1101(12) 0.9190(11) 0.234(11) Uani 1 1 d .
O9X O 0.513(3) 0.0139(10) 0.7623(11) 0.315(18) Uani 1 1 d .
O10X O 0.110(3) 0.0102(10) 1.0276(13) 0.142(11) Uani 0.50 1 d P
O11X O 0.262(4) 0.0379(11) 0.7912(10) 0.40(3) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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'
Cu Cu 0.3200 1.2650 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1640 3.4420 '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
O2 Cu1 O6 171.0(2) 4_666 .
O2 Cu1 O13 89.51(19) 4_666 .
O6 Cu1 O13 89.06(19) . .
O2 Cu1 O10W 88.0(2) 4_666 .
O6 Cu1 O10W 91.3(2) . .
O13 Cu1 O10W 165.9(2) . .
O2 Cu1 O11W 92.5(3) 4_666 .
O6 Cu1 O11W 96.5(3) . .
O13 Cu1 O11W 97.9(3) . .
O10W Cu1 O11W 96.1(3) . .
O20 Cu2 O15 171.9(2) 4_565 .
O20 Cu2 O7 88.46(19) 4_565 .
O15 Cu2 O7 91.00(18) . .
O20 Cu2 O13W 88.58(19) 4_565 .
O15 Cu2 O13W 89.75(19) . .
O7 Cu2 O13W 164.1(2) . .
O20 Cu2 O12W 93.2(2) 4_565 .
O15 Cu2 O12W 94.8(2) . .
O7 Cu2 O12W 96.64(19) . .
O13W Cu2 O12W 99.1(2) . .
O5 Sm1 O1 86.25(17) 4_565 .
O5 Sm1 O11 140.75(16) 4_565 .
O1 Sm1 O11 81.79(17) . .
O5 Sm1 O3W 74.63(19) 4_565 .
O1 Sm1 O3W 142.96(19) . .
O11 Sm1 O3W 93.2(2) . .
O5 Sm1 O2W 131.42(16) 4_565 .
O1 Sm1 O2W 142.01(17) . .
O11 Sm1 O2W 71.06(16) . .
O3W Sm1 O2W 66.53(18) . .
O5 Sm1 O18 70.35(16) 4_565 4_465
O1 Sm1 O18 71.47(15) . 4_465
O11 Sm1 O18 137.84(16) . 4_465
O3W Sm1 O18 127.6(2) . 4_465
O2W Sm1 O18 112.34(16) . 4_465
O5 Sm1 O4W 69.23(17) 4_565 .
O1 Sm1 O4W 72.44(16) . .
O11 Sm1 O4W 71.52(16) . .
O3W Sm1 O4W 71.20(19) . .
O2W Sm1 O4W 120.44(16) . .
O18 Sm1 O4W 126.56(17) 4_465 .
O5 Sm1 O1W 140.66(16) 4_565 .
O1 Sm1 O1W 76.67(16) . .
O11 Sm1 O1W 71.86(16) . .
O3W Sm1 O1W 136.53(19) . .
O2W Sm1 O1W 70.01(16) . .
O18 Sm1 O1W 70.66(15) 4_465 .
O4W Sm1 O1W 134.62(16) . .
O5 Sm1 O17 75.96(17) 4_565 4_465
O1 Sm1 O17 122.45(16) . 4_465
O11 Sm1 O17 140.81(16) . 4_465
O3W Sm1 O17 83.7(2) . 4_465
O2W Sm1 O17 71.97(16) . 4_465
O18 Sm1 O17 50.98(15) 4_465 4_465
O4W Sm1 O17 141.21(17) . 4_465
O1W Sm1 O17 83.75(16) . 4_465
O5 Sm1 C28 68.25(17) 4_565 4_465
O1 Sm1 C28 97.05(17) . 4_465
O11 Sm1 C28 150.21(17) . 4_465
O3W Sm1 C28 104.5(2) . 4_465
O2W Sm1 C28 94.00(17) . 4_465
O18 Sm1 C28 25.76(16) 4_465 4_465
O4W Sm1 C28 136.72(18) . 4_465
O1W Sm1 C28 78.89(16) . 4_465
O17 Sm1 C28 25.57(17) 4_465 4_465
O19 Sm2 O16 86.20(18) . 4_666
O19 Sm2 O9W 82.9(2) . .
O16 Sm2 O9W 141.7(2) 4_666 .
O19 Sm2 O8W 83.5(3) . .
O16 Sm2 O8W 142.3(3) 4_666 .
O9W Sm2 O8W 72.5(3) . .
O19 Sm2 O6W 144.4(3) . .
O16 Sm2 O6W 73.9(3) 4_666 .
O9W Sm2 O6W 130.4(4) . .
O8W Sm2 O6W 94.4(4) . .
O19 Sm2 O3 71.73(16) . 4_766
O16 Sm2 O3 71.41(17) 4_666 4_766
O9W Sm2 O3 70.34(19) . 4_766
O8W Sm2 O3 137.3(3) . 4_766
O6W Sm2 O3 125.9(3) . 4_766
O19 Sm2 O5W 71.86(19) . .
O16 Sm2 O5W 71.9(2) 4_666 .
O9W Sm2 O5W 136.8(3) . .
O8W Sm2 O5W 70.4(3) . .
O6W Sm2 O5W 74.0(3) . .
O3 Sm2 O5W 129.15(18) 4_766 .
O19 Sm2 O7W 145.5(3) . .
O16 Sm2 O7W 128.0(3) 4_666 .
O9W Sm2 O7W 67.4(3) . .
O8W Sm2 O7W 71.4(4) . .
O6W Sm2 O7W 63.1(4) . .
O3 Sm2 O7W 111.6(4) 4_766 .
O5W Sm2 O7W 118.6(4) . .
O19 Sm2 O4 123.27(16) . 4_766
O16 Sm2 O4 74.76(18) 4_666 4_766
O9W Sm2 O4 81.0(2) . 4_766
O8W Sm2 O4 139.6(3) . 4_766
O6W Sm2 O4 80.1(3) . 4_766
O3 Sm2 O4 51.60(15) 4_766 4_766
O5W Sm2 O4 142.2(2) . 4_766
O7W Sm2 O4 70.5(3) . 4_766
O19 Sm2 C8 97.62(18) . 4_766
O16 Sm2 C8 68.90(18) 4_666 4_766
O9W Sm2 C8 76.4(2) . 4_766
O8W Sm2 C8 148.5(3) . 4_766
O6W Sm2 C8 102.1(3) . 4_766
O3 Sm2 C8 26.13(16) 4_766 4_766
O5W Sm2 C8 140.0(2) . 4_766
O7W Sm2 C8 92.2(4) . 4_766
O4 Sm2 C8 25.66(17) 4_766 4_766
C7 O1 Sm1 166.9(4) . .
C7 O2 Cu1 114.9(4) . 4_565
C8 O3 Sm2 93.9(4) . 4_465
C8 O4 Sm2 92.7(4) . 4_465
C9 O5 Sm1 164.2(4) . 4_666
C9 O6 Cu1 111.1(4) . .
C10 O7 Cu2 123.5(4) . .
C15 O11 Sm1 139.4(5) . .
C26 O13 Cu1 125.7(4) . .
C27 O15 Cu2 109.9(4) . .
C27 O16 Sm2 170.6(4) . 4_565
C28 O17 Sm1 91.1(4) . 4_766
C28 O18 Sm1 94.8(4) . 4_766
C29 O19 Sm2 163.5(4) . .
C29 O20 Cu2 115.8(4) . 4_666
C6 C1 C2 119.7(5) . .
C6 C1 C7 118.4(5) . .
C2 C1 C7 121.6(5) . .
C3 C2 C1 120.1(5) . .
C3 C2 C8 117.4(5) . .
C1 C2 C8 122.0(5) . .
C2 C3 C4 120.3(6) . .
C3 C4 C5 119.4(5) . .
C3 C4 C9 118.2(5) . .
C5 C4 C9 122.3(5) . .
C6 C5 C4 119.6(5) . .
C6 C5 C10 118.0(5) . .
C4 C5 C10 122.1(5) . .
C1 C6 C5 120.8(5) . .
O1 C7 O2 125.4(6) . .
O1 C7 C1 118.8(6) . .
O2 C7 C1 115.7(5) . .
O4 C8 O3 120.9(6) . .
O4 C8 C2 121.6(6) . .
O3 C8 C2 117.3(6) . .
O4 C8 Sm2 61.6(3) . 4_465
O3 C8 Sm2 60.0(3) . 4_465
C2 C8 Sm2 167.3(4) . 4_465
O5 C9 O6 123.7(5) . .
O5 C9 C4 118.8(6) . .
O6 C9 C4 117.4(5) . .
O8 C10 O7 125.5(5) . .
O8 C10 C5 118.5(5) . .
O7 C10 C5 115.9(6) . .
C13 C11 C12 119.9(5) 3_556 .
C13 C11 C14 117.4(6) 3_556 .
C12 C11 C14 122.6(6) . .
C13 C12 C11 118.9(6) . .
C13 C12 C15 118.7(6) . .
C11 C12 C15 122.4(6) . .
C11 C13 C12 121.2(6) 3_556 .
O9 C14 O10 124.1(6) . .
O9 C14 C11 117.9(6) . .
O10 C14 C11 117.9(6) . .
O12 C15 O11 122.8(7) . .
O12 C15 C12 118.0(6) . .
O11 C15 C12 119.2(6) . .
C25 C20 C21 119.7(5) . .
C25 C20 C26 116.4(5) . .
C21 C20 C26 123.7(5) . .
C22 C21 C20 119.5(5) . .
C22 C21 C27 118.7(5) . .
C20 C21 C27 121.6(5) . .
C21 C22 C23 121.4(5) . .
C24 C23 C22 118.8(5) . .
C24 C23 C28 121.2(5) . .
C22 C23 C28 119.3(5) . .
C25 C24 C23 119.7(5) . .
C25 C24 C29 118.0(5) . .
C23 C24 C29 122.3(5) . .
C20 C25 C24 120.8(5) . .
O14 C26 O13 124.9(6) . .
O14 C26 C20 119.2(5) . .
O13 C26 C20 115.8(6) . .
O15 C27 O16 124.1(6) . .
O15 C27 C21 117.4(6) . .
O16 C27 C21 118.4(6) . .
O17 C28 O18 121.5(5) . .
O17 C28 C23 121.4(6) . .
O18 C28 C23 116.9(6) . .
O17 C28 Sm1 63.3(3) . 4_766
O18 C28 Sm1 59.5(3) . 4_766
C23 C28 Sm1 163.6(4) . 4_766
O19 C29 O20 124.5(6) . .
O19 C29 C24 119.1(6) . .
O20 C29 C24 116.2(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O2 1.959(4) 4_666
Cu1 O6 1.966(4) .
Cu1 O13 1.984(4) .
Cu1 O10W 2.002(5) .
Cu1 O11W 2.230(8) .
Cu2 O20 1.945(4) 4_565
Cu2 O15 1.964(4) .
Cu2 O7 1.987(4) .
Cu2 O13W 2.025(4) .
Cu2 O12W 2.234(5) .
Sm1 O5 2.380(4) 4_565
Sm1 O1 2.382(5) .
Sm1 O11 2.399(4) .
Sm1 O3W 2.475(5) .
Sm1 O2W 2.482(5) .
Sm1 O18 2.507(4) 4_465
Sm1 O4W 2.527(5) .
Sm1 O1W 2.542(5) .
Sm1 O17 2.592(5) 4_465
Sm1 C28 2.900(6) 4_465
Sm2 O19 2.368(5) .
Sm2 O16 2.389(5) 4_666
Sm2 O9W 2.428(6) .
Sm2 O8W 2.441(7) .
Sm2 O6W 2.456(9) .
Sm2 O3 2.501(4) 4_766
Sm2 O5W 2.507(5) .
Sm2 O7W 2.532(11) .
Sm2 O4 2.538(5) 4_766
Sm2 C8 2.882(6) 4_766
C1 C6 1.387(8) .
C1 C2 1.394(8) .
C1 C7 1.510(8) .
C2 C3 1.390(8) .
C2 C8 1.499(8) .
C3 C4 1.398(8) .
C4 C5 1.406(8) .
C4 C9 1.486(8) .
C5 C6 1.392(8) .
C5 C10 1.493(8) .
C8 Sm2 2.882(6) 4_465
C11 C13 1.366(9) 3_556
C11 C12 1.404(9) .
C11 C14 1.514(8) .
C12 C13 1.400(8) .
C12 C15 1.478(9) .
C13 C11 1.366(9) 3_556
C20 C25 1.394(8) .
C20 C21 1.396(8) .
C20 C26 1.511(8) .
C21 C22 1.390(8) .
C21 C27 1.499(8) .
C22 C23 1.404(8) .
C23 C24 1.403(8) .
C23 C28 1.504(8) .
C24 C25 1.398(8) .
C24 C29 1.488(8) .
C28 Sm1 2.900(6) 4_766
O1 C7 1.247(8) .
O2 C7 1.252(8) .
O2 Cu1 1.959(4) 4_565
O3 C8 1.272(8) .
O3 Sm2 2.501(4) 4_465
O4 C8 1.249(8) .
O4 Sm2 2.538(5) 4_465
O5 C9 1.252(8) .
O5 Sm1 2.380(4) 4_666
O6 C9 1.274(8) .
O7 C10 1.255(7) .
O8 C10 1.247(9) .
O9 C14 1.261(9) .
O10 C14 1.268(9) .
O11 C15 1.269(8) .
O12 C15 1.242(10) .
O13 C26 1.257(8) .
O14 C26 1.231(9) .
O15 C27 1.256(8) .
O16 C27 1.257(8) .
O16 Sm2 2.389(5) 4_565
O17 C28 1.252(8) .
O17 Sm1 2.592(5) 4_766
O18 C28 1.265(8) .
O18 Sm1 2.507(4) 4_766
O19 C29 1.251(8) .
O20 C29 1.266(8) .
O20 Cu2 1.945(4) 4_666
