#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:46:20 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180195 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/91/7109123.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_7109123
loop_
_publ_author_name
'Xiao-Li Hu'
'Chun-Yi Sun'
'Chao Qin'
'Xin-Long Wang'
'Hai-Ning Wang'
'En-Long Zhou'
'Wen-E Li'
'Zhong-Min Su'
_publ_section_title
;
 Iodine-templated assembly of unprecedented 3d-4f metal-organic frameworks
 as photocatalysts for hydrogen generation
;
_journal_name_full               Chem.Commun.
_journal_page_first              3564
_journal_paper_doi               10.1039/c3cc39173f
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         'C42 H36 Cu5 I8 N6 O34 Sm2'
_chemical_formula_sum            'C42 H36 Cu5 I8 N6 O34 Sm2'
_chemical_formula_weight         2802.37
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 104.7390(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.3970(10)
_cell_length_b                   13.5897(13)
_cell_length_c                   22.542(2)
_cell_measurement_reflns_used    17913
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.70
_cell_volume                     3672.7(6)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            17913
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    6.440
_exptl_absorpt_correction_T_max  0.3071
_exptl_absorpt_correction_T_min  0.2852
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.534
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2590
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.089
_refine_diff_density_min         -1.202
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         6465
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0360
_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)+(0.0384P)²+8.0809P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0823
_refine_ls_wR_factor_ref         0.0887
_reflns_number_gt                5226
_reflns_number_total             6465
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc39173f.txt
_cod_data_source_block           www
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7109123
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.25732(2) 0.490960(19) 0.486852(12) 0.01364(9) Uani 1 1 d . . .
Cu1 Cu 0.01318(5) 0.39788(5) 0.52810(3) 0.01737(16) Uani 1 1 d . . .
Cu2A Cu 0.6140(4) 0.3172(3) 0.2435(2) 0.0335(9) Uani 0.50 1 d PU . 1
Cu2B Cu 0.6215(4) 0.2860(3) 0.2557(2) 0.0322(9) Uani 0.50 1 d PU . 2
Cu3A Cu 0.5063(5) 0.0008(5) 0.51237(14) 0.0153(14) Uani 0.40 1 d PU . 1
Cu3B Cu 0.4802(13) -0.0010(12) 0.4634(6) 0.016(3) Uani 0.10 1 d PU . 2
I1A I 0.0726(3) 0.5583(3) 0.1709(2) 0.0773(7) Uani 0.50 1 d P A 1
I2A I 0.3463(2) 0.59676(18) 0.17689(17) 0.0794(8) Uani 0.40 1 d P B 1
I3A I 0.58746(18) 0.56799(13) 0.17231(11) 0.0669(5) Uani 0.50 1 d P B 1
I4A I 0.8162(3) 0.5687(4) 0.1739(3) 0.0942(10) Uani 0.50 1 d P B 1
I1B I 0.1053(3) 0.5480(5) 0.1688(3) 0.1090(14) Uani 0.50 1 d P C 2
I2B I 0.33480(15) 0.54813(13) 0.17307(9) 0.0737(5) Uani 0.60 1 d P C 2
I3B I 0.57932(16) 0.51519(15) 0.16911(11) 0.0746(5) Uani 0.50 1 d P . 2
I4B I 0.8507(3) 0.5507(3) 0.1736(2) 0.0740(7) Uani 0.50 1 d P D 2
C1 C 0.3904(5) 0.2837(6) 0.2260(3) 0.0399(18) Uani 1 1 d . . .
C2 C 0.2811(7) 0.2882(7) 0.2274(4) 0.060(2) Uani 1 1 d U . .
H2A H 0.2252 0.2622 0.1957 0.073 Uiso 1 1 calc R . .
C3 C 0.2562(6) 0.3322(6) 0.2772(4) 0.057(2) Uani 1 1 d U . .
H3A H 0.1824 0.3371 0.2791 0.069 Uiso 1 1 calc R . .
C4 C 0.3397(5) 0.3691(5) 0.3241(3) 0.0324(16) Uani 1 1 d . . .
C5 C 0.4475(5) 0.3637(5) 0.3183(3) 0.0317(15) Uani 1 1 d . . .
H5A H 0.5046 0.3904 0.3491 0.038 Uiso 1 1 calc R . .
C6 C 0.4267(5) 0.2355(6) 0.1740(3) 0.0388(17) Uani 1 1 d . . .
C7 C 0.3099(5) 0.4142(5) 0.3788(3) 0.0270(14) Uani 1 1 d . . .
C8 C 0.1551(5) 0.8214(5) 0.2355(3) 0.0334(16) Uani 1 1 d . . .
C9 C 0.0500(6) 0.8156(6) 0.2423(4) 0.053(2) Uani 1 1 d U . .
H9A H -0.0092 0.8451 0.2142 0.063 Uiso 1 1 calc R . .
C10 C 0.0327(6) 0.7647(6) 0.2923(3) 0.0474(19) Uani 1 1 d U . .
H10A H -0.0384 0.7603 0.2985 0.057 Uiso 1 1 calc R . .
C11 C 0.1220(5) 0.7203(5) 0.3328(3) 0.0271(14) Uani 1 1 d . . .
C12 C 0.2264(5) 0.7302(5) 0.3217(3) 0.0350(17) Uani 1 1 d . . .
H12A H 0.2875 0.7007 0.3485 0.042 Uiso 1 1 calc R . .
C13 C 0.1859(5) 0.8720(6) 0.1830(3) 0.0418(19) Uani 1 1 d . . .
C14 C 0.1095(5) 0.6613(4) 0.3865(3) 0.0230(13) Uani 1 1 d . . .
C15 C 0.2820(5) -0.0351(5) 0.4998(4) 0.0367(17) Uani 1 1 d . . .
C16 C 0.1733(6) -0.0220(5) 0.5004(4) 0.054(2) Uani 1 1 d . . .
H16A H 0.1267 -0.0757 0.4999 0.065 Uiso 1 1 calc R . .
C17 C 0.1342(6) 0.0723(5) 0.5017(4) 0.046(2) Uani 1 1 d . . .
H17A H 0.0608 0.0826 0.5031 0.055 Uiso 1 1 calc R . .
C18 C 0.2024(5) 0.1515(4) 0.5009(3) 0.0253(14) Uani 1 1 d . . .
C19 C 0.3115(5) 0.1330(5) 0.5004(3) 0.0349(16) Uani 1 1 d U . .
H19A H 0.3592 0.1858 0.5003 0.042 Uiso 1 1 calc R . .
C20 C 0.1650(5) 0.2561(4) 0.5015(3) 0.0222(13) Uani 1 1 d . . .
C21 C 0.3368(5) -0.1331(5) 0.4984(4) 0.0415(19) Uani 1 1 d . . .
N1 N 0.4730(4) 0.3213(4) 0.2699(2) 0.0327(13) Uani 1 1 d . . .
N2 N 0.2420(4) 0.7804(4) 0.2744(2) 0.0353(14) Uani 1 1 d . . .
N3 N 0.3503(4) 0.0425(4) 0.5003(3) 0.0413(16) Uani 1 1 d . . .
O1 O 0.5301(4) 0.2370(4) 0.1783(2) 0.0503(14) Uani 1 1 d U . .
O2 O 0.3561(4) 0.1984(5) 0.1315(2) 0.0607(17) Uani 1 1 d . . .
O3 O 0.3874(3) 0.4476(4) 0.42237(19) 0.0338(11) Uani 1 1 d . . .
O4 O 0.2115(3) 0.4163(3) 0.38031(19) 0.0296(10) Uani 1 1 d . . .
O5 O 0.1130(4) 0.9140(5) 0.1440(3) 0.0634(16) Uani 1 1 d U . .
O6 O 0.2861(4) 0.8693(4) 0.1810(2) 0.0451(13) Uani 1 1 d U . .
O7 O 0.1946(3) 0.6166(3) 0.41539(19) 0.0264(10) Uani 1 1 d . . .
O8 O 0.0163(3) 0.6632(3) 0.3990(2) 0.0317(11) Uani 1 1 d . . .
O9 O 0.2827(4) -0.2089(3) 0.4976(3) 0.0536(14) Uani 1 1 d U . .
O10 O 0.4383(4) -0.1307(3) 0.4985(3) 0.0535(14) Uani 1 1 d U . .
O11 O 0.0685(3) 0.2702(3) 0.5086(2) 0.0315(11) Uani 1 1 d . . .
O12 O 0.2324(3) 0.3201(3) 0.4947(2) 0.0261(10) Uani 1 1 d . . .
O13 O 0.0555(3) 0.4734(2) 0.46201(16) 0.0140(8) Uani 1 1 d . . .
H9 H 0.0325 0.4440 0.4204 0.021 Uiso 1 1 d R . .
O1W O 0.3996(3) 0.6204(3) 0.5112(2) 0.0414(12) Uani 1 1 d . . .
H1 H 0.4004 0.6567 0.4731 0.062 Uiso 1 1 d R . .
H2 H 0.3819 0.6666 0.5415 0.062 Uiso 1 1 d R . .
O2W O 0.4261(4) 0.4291(4) 0.5588(2) 0.0434(13) Uani 1 1 d . . .
H3 H 0.4903 0.4712 0.5565 0.065 Uiso 1 1 d R . .
H4 H 0.4160 0.4312 0.6011 0.065 Uiso 1 1 d R . .
O3W O 0.2024(3) 0.4465(3) 0.58520(18) 0.0293(10) Uani 1 1 d . . .
H5 H 0.2039 0.5033 0.6131 0.044 Uiso 1 1 d R . .
H6 H 0.2468 0.3915 0.6083 0.044 Uiso 1 1 d R . .
O4W O 0.1780(4) 0.6369(3) 0.5344(2) 0.0329(10) Uani 1 1 d . . .
H7 H 0.2075 0.7018 0.5257 0.049 Uiso 1 1 d R . .
H8 H 0.1866 0.6302 0.5792 0.049 Uiso 1 1 d R . .
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
Sm Sm -0.1638 3.4418 '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
O7 Sm1 O12 138.05(15) . .
O7 Sm1 O13 76.76(12) . .
O12 Sm1 O13 76.90(12) . .
O7 Sm1 O2W 141.75(14) . .
O12 Sm1 O2W 73.64(15) . .
O13 Sm1 O2W 140.77(13) . .
O7 Sm1 O1W 74.05(15) . .
O12 Sm1 O1W 142.28(14) . .
O13 Sm1 O1W 139.57(13) . .
O2W Sm1 O1W 69.68(15) . .
O7 Sm1 O3 85.56(15) . .
O12 Sm1 O3 85.85(14) . .
O13 Sm1 O3 128.37(12) . .
O2W Sm1 O3 74.66(16) . .
O1W Sm1 O3 76.44(15) . .
O7 Sm1 O4 71.63(15) . .
O12 Sm1 O4 70.98(15) . .
O13 Sm1 O4 76.89(12) . .
O2W Sm1 O4 116.00(16) . .
O1W Sm1 O4 118.31(16) . .
O3 Sm1 O4 51.49(13) . .
O7 Sm1 O3W 130.94(13) . .
O12 Sm1 O3W 68.42(14) . .
O13 Sm1 O3W 71.97(12) . .
O2W Sm1 O3W 73.43(14) . .
O1W Sm1 O3W 108.13(16) . .
O3 Sm1 O3W 143.44(15) . .
O4 Sm1 O3W 133.09(14) . .
O7 Sm1 O4W 68.17(14) . .
O12 Sm1 O4W 131.24(13) . .
O13 Sm1 O4W 72.01(13) . .
O2W Sm1 O4W 110.01(16) . .
O1W Sm1 O4W 71.49(14) . .
O3 Sm1 O4W 142.86(14) . .
O4 Sm1 O4W 133.45(14) . .
O3W Sm1 O4W 66.73(13) . .
O7 Sm1 C7 77.80(16) . .
O12 Sm1 C7 76.58(16) . .
O13 Sm1 C7 102.19(14) . .
O2W Sm1 C7 95.59(17) . .
O1W Sm1 C7 98.32(17) . .
O3 Sm1 C7 26.20(15) . .
O4 Sm1 C7 25.30(14) . .
O3W Sm1 C7 144.97(16) . .
O4W Sm1 C7 145.93(16) . .
O11 Cu1 O8 87.95(18) . 3_566
O11 Cu1 O13 173.12(17) . 3_566
O8 Cu1 O13 95.87(16) 3_566 3_566
O11 Cu1 O13 96.58(16) . .
O8 Cu1 O13 172.07(17) 3_566 .
O13 Cu1 O13 80.30(15) 3_566 .
O11 Cu1 Cu1 136.38(13) . 3_566
O8 Cu1 Cu1 135.66(13) 3_566 3_566
O13 Cu1 Cu1 40.19(10) 3_566 3_566
O13 Cu1 Cu1 40.11(10) . 3_566
O1 Cu2A O6 166.3(3) . 2_645
O1 Cu2A N1 84.2(3) . .
O6 Cu2A N1 98.1(3) 2_645 .
O1 Cu2A N2 92.3(3) . 2_645
O6 Cu2A N2 82.3(3) 2_645 2_645
N1 Cu2A N2 166.1(3) . 2_645
O1 Cu2B O6 163.3(3) . 2_645
O1 Cu2B N2 91.9(3) . 2_645
O6 Cu2B N2 83.1(3) 2_645 2_645
O1 Cu2B N1 82.8(3) . .
O6 Cu2B N1 97.9(3) 2_645 .
N2 Cu2B N1 164.6(3) 2_645 .
Cu3A Cu3A O10 85.6(15) 3_656 3_656
Cu3A Cu3A N3 82.7(13) 3_656 3_656
O10 Cu3A N3 83.7(3) 3_656 3_656
Cu3A Cu3A O10 78.5(14) 3_656 .
O10 Cu3A O10 164.11(18) 3_656 .
N3 Cu3A O10 94.1(4) 3_656 .
Cu3A Cu3A N3 81.5(13) 3_656 .
O10 Cu3A N3 95.0(4) 3_656 .
N3 Cu3A N3 164.19(18) 3_656 .
O10 Cu3A N3 82.7(3) . .
Cu3B Cu3B O10 70.0(11) 3_656 .
Cu3B Cu3B N3 69.4(11) 3_656 .
O10 Cu3B N3 78.0(6) . .
Cu3B Cu3B O10 65.1(11) 3_656 3_656
O10 Cu3B O10 135.1(6) . 3_656
N3 Cu3B O10 86.3(6) . 3_656
Cu3B Cu3B N3 66.0(10) 3_656 3_656
O10 Cu3B N3 86.9(6) . 3_656
N3 Cu3B N3 135.3(6) . 3_656
O10 Cu3B N3 75.3(5) 3_656 3_656
Cu3B Cu3B I3B 173.9(15) 3_656 2_645
O10 Cu3B I3B 116.1(6) . 2_645
N3 Cu3B I3B 111.8(6) . 2_645
O10 Cu3B I3B 108.8(6) 3_656 2_645
N3 Cu3B I3B 112.6(6) 3_656 2_645
I4A I3A I2A 171.98(14) . .
I1B I2B I3B 170.93(16) . .
Cu3B I3B I2B 92.7(3) 2_655 .
N1 C1 C2 123.1(6) . .
N1 C1 C6 114.7(5) . .
C2 C1 C6 122.1(6) . .
C1 C2 C3 118.0(7) . .
C1 C2 H2A 121.0 . .
C3 C2 H2A 121.0 . .
C4 C3 C2 120.4(7) . .
C4 C3 H3A 119.8 . .
C2 C3 H3A 119.8 . .
C3 C4 C5 117.9(6) . .
C3 C4 C7 119.1(6) . .
C5 C4 C7 123.1(5) . .
N1 C5 C4 122.4(6) . .
N1 C5 H5A 118.8 . .
C4 C5 H5A 118.8 . .
O2 C6 O1 125.1(6) . .
O2 C6 C1 119.3(6) . .
O1 C6 C1 115.6(5) . .
O4 C7 O3 122.1(5) . .
O4 C7 C4 119.0(5) . .
O3 C7 C4 118.9(5) . .
O4 C7 Sm1 61.8(3) . .
O3 C7 Sm1 60.3(3) . .
C4 C7 Sm1 176.9(5) . .
N2 C8 C9 122.9(6) . .
N2 C8 C13 112.8(5) . .
C9 C8 C13 124.3(6) . .
C8 C9 C10 118.3(7) . .
C8 C9 H9A 120.8 . .
C10 C9 H9A 120.8 . .
C9 C10 C11 119.6(6) . .
C9 C10 H10A 120.2 . .
C11 C10 H10A 120.2 . .
C10 C11 C12 117.7(6) . .
C10 C11 C14 122.7(6) . .
C12 C11 C14 119.6(5) . .
N2 C12 C11 122.1(6) . .
N2 C12 H12A 119.0 . .
C11 C12 H12A 119.0 . .
O5 C13 O6 122.9(6) . .
O5 C13 C8 119.2(6) . .
O6 C13 C8 117.9(5) . .
O7 C14 O8 126.7(5) . .
O7 C14 C11 115.8(5) . .
O8 C14 C11 117.5(5) . .
N3 C15 C16 121.2(6) . .
N3 C15 C21 114.0(5) . .
C16 C15 C21 124.8(6) . .
C15 C16 C17 118.5(6) . .
C15 C16 H16A 120.7 . .
C17 C16 H16A 120.7 . .
C18 C17 C16 120.7(6) . .
C18 C17 H17A 119.6 . .
C16 C17 H17A 119.6 . .
C17 C18 C19 117.8(6) . .
C17 C18 C20 123.6(5) . .
C19 C18 C20 118.7(5) . .
N3 C19 C18 121.9(6) . .
N3 C19 H19A 119.0 . .
C18 C19 H19A 119.0 . .
O12 C20 O11 126.8(5) . .
O12 C20 C18 116.4(5) . .
O11 C20 C18 116.8(5) . .
O9 C21 O10 124.4(6) . .
O9 C21 C15 119.8(6) . .
O10 C21 C15 115.8(5) . .
C1 N1 C5 118.2(5) . .
C1 N1 Cu2A 109.7(4) . .
C5 N1 Cu2A 131.6(4) . .
C1 N1 Cu2B 110.8(4) . .
C5 N1 Cu2B 130.4(4) . .
Cu2A N1 Cu2B 14.43(17) . .
C12 N2 C8 119.4(5) . .
C12 N2 Cu2B 127.7(5) . 2_655
C8 N2 Cu2B 112.1(4) . 2_655
C12 N2 Cu2A 128.0(5) . 2_655
C8 N2 Cu2A 112.2(4) . 2_655
Cu2B N2 Cu2A 14.50(17) 2_655 2_655
C19 N3 C15 119.9(6) . .
C19 N3 Cu3A 128.6(5) . 3_656
C15 N3 Cu3A 110.8(5) . 3_656
C19 N3 Cu3A 127.9(5) . .
C15 N3 Cu3A 111.7(5) . .
Cu3A N3 Cu3A 15.81(18) 3_656 .
C19 N3 Cu3B 125.9(6) . .
C15 N3 Cu3B 108.9(6) . .
Cu3A N3 Cu3B 14.7(3) 3_656 .
Cu3A N3 Cu3B 30.5(4) . .
C19 N3 Cu3B 124.8(6) . 3_656
C15 N3 Cu3B 110.6(6) . 3_656
Cu3A N3 Cu3B 30.0(4) 3_656 3_656
Cu3A N3 Cu3B 14.2(3) . 3_656
Cu3B N3 Cu3B 44.7(6) . 3_656
C6 O1 Cu2A 114.3(4) . .
C6 O1 Cu2B 115.1(4) . .
Cu2A O1 Cu2B 14.93(17) . .
C7 O3 Sm1 93.5(3) . .
C7 O4 Sm1 92.9(4) . .
C13 O6 Cu2B 113.2(4) . 2_655
C13 O6 Cu2A 113.1(4) . 2_655
Cu2B O6 Cu2A 14.73(17) 2_655 2_655
C14 O7 Sm1 143.4(4) . .
C14 O8 Cu1 123.9(4) . 3_566
C21 O10 Cu3A 114.3(5) . 3_656
C21 O10 Cu3A 114.3(4) . .
Cu3A O10 Cu3A 15.89(18) 3_656 .
C21 O10 Cu3B 111.9(6) . .
Cu3A O10 Cu3B 14.9(3) 3_656 .
Cu3A O10 Cu3B 30.8(4) . .
C21 O10 Cu3B 113.3(6) . 3_656
Cu3A O10 Cu3B 30.1(4) 3_656 3_656
Cu3A O10 Cu3B 14.2(3) . 3_656
Cu3B O10 Cu3B 44.9(6) . 3_656
C20 O11 Cu1 124.1(4) . .
C20 O12 Sm1 143.6(4) . .
Cu1 O13 Cu1 99.70(15) 3_566 .
Cu1 O13 Sm1 109.47(15) 3_566 .
Cu1 O13 Sm1 109.31(15) . .
Cu1 O13 H9 115.6 3_566 .
Cu1 O13 H9 115.7 . .
Sm1 O13 H9 106.8 . .
Sm1 O1W H1 109.1 . .
Sm1 O1W H2 109.5 . .
H1 O1W H2 109.5 . .
Sm1 O2W H3 109.2 . .
Sm1 O2W H4 109.4 . .
H3 O2W H4 109.5 . .
Sm1 O3W H5 113.6 . .
Sm1 O3W H6 113.5 . .
H5 O3W H6 109.5 . .
Sm1 O4W H7 113.9 . .
Sm1 O4W H8 113.6 . .
H7 O4W H8 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 O7 2.341(4) .
Sm1 O12 2.354(4) .
Sm1 O13 2.432(3) .
Sm1 O2W 2.447(4) .
Sm1 O1W 2.453(4) .
Sm1 O3 2.501(4) .
Sm1 O4 2.535(4) .
Sm1 O3W 2.552(4) .
Sm1 O4W 2.567(4) .
Sm1 C7 2.873(6) .
Cu1 O11 1.957(4) .
Cu1 O8 1.957(4) 3_566
Cu1 O13 1.983(3) 3_566
Cu1 O13 1.986(3) .
Cu1 Cu1 3.0341(13) 3_566
Cu2A O1 1.912(7) .
Cu2A O6 1.964(7) 2_645
Cu2A N1 1.984(7) .
Cu2A N2 1.993(7) 2_645
Cu2B O1 1.941(7) .
Cu2B O6 1.947(7) 2_645
Cu2B N2 1.979(7) 2_645
Cu2B N1 2.005(7) .
Cu3A Cu3A 0.540(6) 3_656
Cu3A O10 1.933(8) 3_656
Cu3A N3 1.960(8) 3_656
Cu3A O10 1.967(8) .
Cu3A N3 1.966(8) .
Cu3B Cu3B 1.60(2) 3_656
Cu3B O10 2.053(17) .
Cu3B N3 2.076(16) .
Cu3B O10 2.126(17) 3_656
Cu3B N3 2.128(16) 3_656
Cu3B I3B 2.897(12) 2_645
I2A I3A 3.042(4) .
I3A I4A 2.827(4) .
I1B I2B 2.822(4) .
I2B I3B 3.088(3) .
I3B Cu3B 2.897(12) 2_655
C1 N1 1.331(8) .
C1 C2 1.365(9) .
C1 C6 1.509(8) .
C2 C3 1.373(10) .
C2 H2A 0.9300 .
C3 C4 1.372(10) .
C3 H3A 0.9300 .
C4 C5 1.377(8) .
C4 C7 1.505(8) .
C5 N1 1.341(7) .
C5 H5A 0.9300 .
C6 O2 1.230(7) .
C6 O1 1.260(7) .
C7 O4 1.229(7) .
C7 O3 1.271(7) .
C8 N2 1.328(8) .
C8 C9 1.353(9) .
C8 C13 1.499(8) .
C9 C10 1.384(9) .
C9 H9A 0.9300 .
C10 C11 1.382(9) .
C10 H10A 0.9300 .
C11 C12 1.386(8) .
C11 C14 1.492(8) .
C12 N2 1.320(7) .
C12 H12A 0.9300 .
C13 O5 1.229(8) .
C13 O6 1.254(7) .
C14 O7 1.247(7) .
C14 O8 1.256(7) .
C15 N3 1.350(8) .
C15 C16 1.362(9) .
C15 C21 1.500(9) .
C16 C17 1.373(9) .
C16 H16A 0.9300 .
C17 C18 1.371(9) .
C17 H17A 0.9300 .
C18 C19 1.379(8) .
C18 C20 1.497(8) .
C19 N3 1.322(8) .
C19 H19A 0.9300 .
C20 O12 1.242(7) .
C20 O11 1.261(7) .
C21 O9 1.226(7) .
C21 O10 1.258(8) .
N2 Cu2B 1.979(7) 2_655
N2 Cu2A 1.993(7) 2_655
N3 Cu3A 1.960(8) 3_656
N3 Cu3B 2.128(16) 3_656
O6 Cu2B 1.947(7) 2_655
O6 Cu2A 1.964(7) 2_655
O8 Cu1 1.957(4) 3_566
O10 Cu3A 1.933(8) 3_656
O10 Cu3B 2.126(17) 3_656
O13 Cu1 1.983(3) 3_566
O13 H9 0.9925 .
O1W H1 0.9929 .
O1W H2 0.9931 .
O2W H3 0.9930 .
O2W H4 0.9929 .
O3W H5 0.9930 .
O3W H6 0.9929 .
O4W H7 0.9930 .
O4W H8 0.9929 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
I1B I2B I3B Cu3B 63.0(10) . 2_655
N1 C1 C2 C3 -1.1(14) . .
C6 C1 C2 C3 179.0(8) . .
C1 C2 C3 C4 -0.9(14) . .
C2 C3 C4 C5 2.4(13) . .
C2 C3 C4 C7 -178.2(8) . .
C3 C4 C5 N1 -2.2(11) . .
C7 C4 C5 N1 178.5(6) . .
N1 C1 C6 O2 179.7(7) . .
C2 C1 C6 O2 -0.4(13) . .
N1 C1 C6 O1 -0.3(11) . .
C2 C1 C6 O1 179.6(8) . .
C3 C4 C7 O4 0.5(10) . .
C5 C4 C7 O4 179.9(7) . .
C3 C4 C7 O3 179.5(7) . .
C5 C4 C7 O3 -1.2(10) . .
C3 C4 C7 Sm1 104(8) . .
C5 C4 C7 Sm1 -77(8) . .
O7 Sm1 C7 O4 -72.7(4) . .
O12 Sm1 C7 O4 73.8(4) . .
O13 Sm1 C7 O4 0.6(4) . .
O2W Sm1 C7 O4 145.5(4) . .
O1W Sm1 C7 O4 -144.3(4) . .
O3 Sm1 C7 O4 -177.8(6) . .
O3W Sm1 C7 O4 76.5(5) . .
O4W Sm1 C7 O4 -75.2(5) . .
O7 Sm1 C7 O3 105.1(4) . .
O12 Sm1 C7 O3 -108.4(4) . .
O13 Sm1 C7 O3 178.4(4) . .
O2W Sm1 C7 O3 -36.8(4) . .
O1W Sm1 C7 O3 33.5(4) . .
O4 Sm1 C7 O3 177.8(6) . .
O3W Sm1 C7 O3 -105.7(4) . .
O4W Sm1 C7 O3 102.6(4) . .
O7 Sm1 C7 C4 -178(100) . .
O12 Sm1 C7 C4 -31(8) . .
O13 Sm1 C7 C4 -105(8) . .
O2W Sm1 C7 C4 40(8) . .
O1W Sm1 C7 C4 110(8) . .
O3 Sm1 C7 C4 77(8) . .
O4 Sm1 C7 C4 -105(8) . .
O3W Sm1 C7 C4 -29(8) . .
O4W Sm1 C7 C4 180(100) . .
N2 C8 C9 C10 0.1(13) . .
C13 C8 C9 C10 178.5(8) . .
C8 C9 C10 C11 -1.0(13) . .
C9 C10 C11 C12 0.9(11) . .
C9 C10 C11 C14 -177.9(7) . .
C10 C11 C12 N2 0.2(11) . .
C14 C11 C12 N2 179.0(6) . .
N2 C8 C13 O5 -179.2(7) . .
C9 C8 C13 O5 2.3(13) . .
N2 C8 C13 O6 0.8(10) . .
C9 C8 C13 O6 -177.7(8) . .
C10 C11 C14 O7 172.5(7) . .
C12 C11 C14 O7 -6.3(9) . .
C10 C11 C14 O8 -9.1(10) . .
C12 C11 C14 O8 172.2(6) . .
N3 C15 C16 C17 -0.2(13) . .
C21 C15 C16 C17 180.0(8) . .
C15 C16 C17 C18 1.5(14) . .
C16 C17 C18 C19 -1.7(12) . .
C16 C17 C18 C20 179.3(8) . .
C17 C18 C19 N3 0.5(11) . .
C20 C18 C19 N3 179.6(7) . .
C17 C18 C20 O12 -173.2(7) . .
C19 C18 C20 O12 7.7(9) . .
C17 C18 C20 O11 6.5(10) . .
C19 C18 C20 O11 -172.6(6) . .
N3 C15 C21 O9 -179.7(8) . .
C16 C15 C21 O9 0.1(13) . .
N3 C15 C21 O10 0.7(11) . .
C16 C15 C21 O10 -179.5(8) . .
C2 C1 N1 C5 1.4(12) . .
C6 C1 N1 C5 -178.7(7) . .
C2 C1 N1 Cu2A -171.2(7) . .
C6 C1 N1 Cu2A 8.7(8) . .
C2 C1 N1 Cu2B 173.4(7) . .
C6 C1 N1 Cu2B -6.7(8) . .
C4 C5 N1 C1 0.3(11) . .
C4 C5 N1 Cu2A 171.0(5) . .
C4 C5 N1 Cu2B -169.9(5) . .
O1 Cu2A N1 C1 -10.5(5) . .
O6 Cu2A N1 C1 -176.9(5) 2_645 .
N2 Cu2A N1 C1 -86.5(15) 2_645 .
O1 Cu2A N1 C5 178.1(7) . .
O6 Cu2A N1 C5 11.8(7) 2_645 .
N2 Cu2A N1 C5 102.2(15) 2_645 .
O1 Cu2A N1 Cu2B 86.4(11) . .
O6 Cu2A N1 Cu2B -80.0(11) 2_645 .
N2 Cu2A N1 Cu2B 10.5(9) 2_645 .
O1 Cu2B N1 C1 8.3(5) . .
O6 Cu2B N1 C1 171.4(5) 2_645 .
N2 Cu2B N1 C1 78.9(14) 2_645 .
O1 Cu2B N1 C5 179.0(7) . .
O6 Cu2B N1 C5 -17.9(7) 2_645 .
N2 Cu2B N1 C5 -110.4(13) 2_645 .
O1 Cu2B N1 Cu2A -80.1(11) . .
O6 Cu2B N1 Cu2A 83.0(10) 2_645 .
N2 Cu2B N1 Cu2A -9.5(8) 2_645 .
C11 C12 N2 C8 -1.1(11) . .
C11 C12 N2 Cu2B -170.0(5) . 2_655
C11 C12 N2 Cu2A 171.6(5) . 2_655
C9 C8 N2 C12 0.9(12) . .
C13 C8 N2 C12 -177.6(7) . .
C9 C8 N2 Cu2B 171.5(7) . 2_655
C13 C8 N2 Cu2B -7.1(8) . 2_655
C9 C8 N2 Cu2A -172.8(7) . 2_655
C13 C8 N2 Cu2A 8.6(8) . 2_655
C18 C19 N3 C15 0.8(12) . .
C18 C19 N3 Cu3A 170.2(5) . 3_656
C18 C19 N3 Cu3A -169.7(5) . .
C18 C19 N3 Cu3B 152.0(7) . .
C18 C19 N3 Cu3B -152.5(7) . 3_656
C16 C15 N3 C19 -1.0(12) . .
C21 C15 N3 C19 178.9(7) . .
C16 C15 N3 Cu3A -172.1(7) . 3_656
C21 C15 N3 Cu3A 7.7(8) . 3_656
C16 C15 N3 Cu3A 171.0(7) . .
C21 C15 N3 Cu3A -9.2(9) . .
C16 C15 N3 Cu3B -156.6(8) . .
C21 C15 N3 Cu3B 23.2(9) . .
C16 C15 N3 Cu3B 155.8(8) . 3_656
C21 C15 N3 Cu3B -24.4(9) . 3_656
Cu3A Cu3A N3 C19 -98.9(16) 3_656 .
O10 Cu3A N3 C19 -14.1(7) 3_656 .
N3 Cu3A N3 C19 -98.9(16) 3_656 .
O10 Cu3A N3 C19 -178.3(7) . .
Cu3A Cu3A N3 C15 90.0(16) 3_656 .
O10 Cu3A N3 C15 174.8(6) 3_656 .
N3 Cu3A N3 C15 90.0(16) 3_656 .
O10 Cu3A N3 C15 10.6(6) . .
O10 Cu3A N3 Cu3A 84.8(15) 3_656 3_656
N3 Cu3A N3 Cu3A 0.000(2) 3_656 3_656
O10 Cu3A N3 Cu3A -79.4(15) . 3_656
Cu3A Cu3A N3 Cu3B -0.7(11) 3_656 .
O10 Cu3A N3 Cu3B 84.1(11) 3_656 .
N3 Cu3A N3 Cu3B -0.7(11) 3_656 .
O10 Cu3A N3 Cu3B -80.1(11) . .
Cu3A Cu3A N3 Cu3B 179(2) 3_656 3_656
O10 Cu3A N3 Cu3B -96.6(17) 3_656 3_656
N3 Cu3A N3 Cu3B 179(2) 3_656 3_656
O10 Cu3A N3 Cu3B 99.2(16) . 3_656
Cu3B Cu3B N3 C19 105.6(12) 3_656 .
O10 Cu3B N3 C19 178.5(7) . .
O10 Cu3B N3 C19 40.9(8) 3_656 .
N3 Cu3B N3 C19 105.6(12) 3_656 .
I3B Cu3B N3 C19 -68.0(10) 2_645 .
Cu3B Cu3B N3 C15 -100.6(12) 3_656 .
O10 Cu3B N3 C15 -27.7(6) . .
O10 Cu3B N3 C15 -165.3(6) 3_656 .
N3 Cu3B N3 C15 -100.6(12) 3_656 .
I3B Cu3B N3 C15 85.8(8) 2_645 .
Cu3B Cu3B N3 Cu3A -0.5(8) 3_656 3_656
O10 Cu3B N3 Cu3A 72.4(15) . 3_656
O10 Cu3B N3 Cu3A -65.2(14) 3_656 3_656
N3 Cu3B N3 Cu3A -0.5(8) 3_656 3_656
I3B Cu3B N3 Cu3A -174(2) 2_645 3_656
Cu3B Cu3B N3 Cu3A 0.2(4) 3_656 .
O10 Cu3B N3 Cu3A 73.1(10) . .
O10 Cu3B N3 Cu3A -64.5(9) 3_656 .
N3 Cu3B N3 Cu3A 0.2(4) 3_656 .
I3B Cu3B N3 Cu3A -173.3(15) 2_645 .
O10 Cu3B N3 Cu3B 72.9(10) . 3_656
O10 Cu3B N3 Cu3B -64.7(10) 3_656 3_656
N3 Cu3B N3 Cu3B 0.0 3_656 3_656
I3B Cu3B N3 Cu3B -173.6(16) 2_645 3_656
O2 C6 O1 Cu2A 171.1(7) . .
C1 C6 O1 Cu2A -8.9(9) . .
O2 C6 O1 Cu2B -172.5(7) . .
C1 C6 O1 Cu2B 7.5(9) . .
O6 Cu2A O1 C6 111.0(16) 2_645 .
N1 Cu2A O1 C6 10.9(6) . .
N2 Cu2A O1 C6 177.4(6) 2_645 .
O6 Cu2A O1 Cu2B 14.6(9) 2_645 .
N1 Cu2A O1 Cu2B -85.5(12) . .
N2 Cu2A O1 Cu2B 81.0(12) 2_645 .
O6 Cu2B O1 C6 -102.5(13) 2_645 .
N2 Cu2B O1 C6 -174.3(6) 2_645 .
N1 Cu2B O1 C6 -8.9(6) . .
O6 Cu2B O1 Cu2A -12.1(7) 2_645 .
N2 Cu2B O1 Cu2A -83.9(12) 2_645 .
N1 Cu2B O1 Cu2A 81.6(12) . .
O4 C7 O3 Sm1 2.3(7) . .
C4 C7 O3 Sm1 -176.6(5) . .
O7 Sm1 O3 C7 -71.2(4) . .
O12 Sm1 O3 C7 67.7(4) . .
O13 Sm1 O3 C7 -2.0(5) . .
O2W Sm1 O3 C7 141.9(4) . .
O1W Sm1 O3 C7 -145.8(4) . .
O4 Sm1 O3 C7 -1.2(4) . .
O3W Sm1 O3 C7 111.9(4) . .
O4W Sm1 O3 C7 -115.1(4) . .
O3 C7 O4 Sm1 -2.3(7) . .
C4 C7 O4 Sm1 176.6(5) . .
O7 Sm1 O4 C7 100.4(4) . .
O12 Sm1 O4 C7 -98.9(4) . .
O13 Sm1 O4 C7 -179.4(4) . .
O2W Sm1 O4 C7 -38.9(4) . .
O1W Sm1 O4 C7 41.0(4) . .
O3 Sm1 O4 C7 1.2(4) . .
O3W Sm1 O4 C7 -130.1(4) . .
O4W Sm1 O4 C7 131.7(4) . .
O5 C13 O6 Cu2B -174.0(7) . 2_655
C8 C13 O6 Cu2B 6.0(9) . 2_655
O5 C13 O6 Cu2A 170.0(7) . 2_655
C8 C13 O6 Cu2A -10.0(9) . 2_655
O8 C14 O7 Sm1 17.9(11) . .
C11 C14 O7 Sm1 -163.8(5) . .
O12 Sm1 O7 C14 61.8(7) . .
O13 Sm1 O7 C14 9.4(7) . .
O2W Sm1 O7 C14 -161.3(6) . .
O1W Sm1 O7 C14 -142.3(7) . .
O3 Sm1 O7 C14 140.6(7) . .
O4 Sm1 O7 C14 89.8(7) . .
O3W Sm1 O7 C14 -41.9(7) . .
O4W Sm1 O7 C14 -66.3(7) . .
C7 Sm1 O7 C14 115.2(7) . .
O7 C14 O8 Cu1 4.6(9) . 3_566
C11 C14 O8 Cu1 -173.6(4) . 3_566
O9 C21 O10 Cu3A 171.3(7) . 3_656
C15 C21 O10 Cu3A -9.1(9) . 3_656
O9 C21 O10 Cu3A -171.2(7) . .
C15 C21 O10 Cu3A 8.3(9) . .
O9 C21 O10 Cu3B 155.3(8) . .
C15 C21 O10 Cu3B -25.1(9) . .
O9 C21 O10 Cu3B -155.8(8) . 3_656
C15 C21 O10 Cu3B 23.8(10) . 3_656
Cu3A Cu3A O10 C21 -93.4(14) 3_656 .
O10 Cu3A O10 C21 -93.4(14) 3_656 .
N3 Cu3A O10 C21 -175.1(6) 3_656 .
N3 Cu3A O10 C21 -10.6(6) . .
O10 Cu3A O10 Cu3A 0.000(3) 3_656 3_656
N3 Cu3A O10 Cu3A -81.6(13) 3_656 3_656
N3 Cu3A O10 Cu3A 82.8(13) . 3_656
Cu3A Cu3A O10 Cu3B -1.1(9) 3_656 .
O10 Cu3A O10 Cu3B -1.1(9) 3_656 .
N3 Cu3A O10 Cu3B -82.8(11) 3_656 .
N3 Cu3A O10 Cu3B 81.6(11) . .
Cu3A Cu3A O10 Cu3B 177.7(18) 3_656 3_656
O10 Cu3A O10 Cu3B 177.7(18) 3_656 3_656
N3 Cu3A O10 Cu3B 96.1(15) 3_656 3_656
N3 Cu3A O10 Cu3B -99.5(15) . 3_656
Cu3B Cu3B O10 C21 101.6(11) 3_656 .
N3 Cu3B O10 C21 29.4(7) . .
O10 Cu3B O10 C21 101.6(11) 3_656 .
N3 Cu3B O10 C21 167.1(6) 3_656 .
I3B Cu3B O10 C21 -79.2(8) 2_645 .
Cu3B Cu3B O10 Cu3A -0.8(6) 3_656 3_656
N3 Cu3B O10 Cu3A -73.0(14) . 3_656
O10 Cu3B O10 Cu3A -0.8(6) 3_656 3_656
N3 Cu3B O10 Cu3A 64.7(13) 3_656 3_656
I3B Cu3B O10 Cu3A 178.4(19) 2_645 3_656
Cu3B Cu3B O10 Cu3A 0.4(3) 3_656 .
N3 Cu3B O10 Cu3A -71.8(9) . .
O10 Cu3B O10 Cu3A 0.4(3) 3_656 .
N3 Cu3B O10 Cu3A 65.9(9) 3_656 .
I3B Cu3B O10 Cu3A 179.6(15) 2_645 .
N3 Cu3B O10 Cu3B -72.2(10) . 3_656
O10 Cu3B O10 Cu3B 0.0 3_656 3_656
N3 Cu3B O10 Cu3B 65.5(9) 3_656 3_656
I3B Cu3B O10 Cu3B 179.2(16) 2_645 3_656
O12 C20 O11 Cu1 -13.8(9) . .
C18 C20 O11 Cu1 166.5(4) . .
O8 Cu1 O11 C20 -122.8(5) 3_566 .
O13 Cu1 O11 C20 113.3(13) 3_566 .
O13 Cu1 O11 C20 50.7(5) . .
Cu1 Cu1 O11 C20 56.5(6) 3_566 .
O11 C20 O12 Sm1 -1.2(11) . .
C18 C20 O12 Sm1 178.4(4) . .
O7 Sm1 O12 C20 -72.6(7) . .
O13 Sm1 O12 C20 -20.3(7) . .
O2W Sm1 O12 C20 133.5(7) . .
O1W Sm1 O12 C20 147.3(6) . .
O3 Sm1 O12 C20 -151.2(7) . .
O4 Sm1 O12 C20 -100.7(7) . .
O3W Sm1 O12 C20 55.3(7) . .
O4W Sm1 O12 C20 31.0(7) . .
C7 Sm1 O12 C20 -126.4(7) . .
O11 Cu1 O13 Cu1 173.81(17) . 3_566
O8 Cu1 O13 Cu1 -61.6(11) 3_566 3_566
O13 Cu1 O13 Cu1 0.0 3_566 3_566
O11 Cu1 O13 Sm1 -71.47(18) . .
O8 Cu1 O13 Sm1 53.1(11) 3_566 .
O13 Cu1 O13 Sm1 114.7(2) 3_566 .
Cu1 Cu1 O13 Sm1 114.7(2) 3_566 .
O7 Sm1 O13 Cu1 -51.84(16) . 3_566
O12 Sm1 O13 Cu1 161.10(19) . 3_566
O2W Sm1 O13 Cu1 119.0(2) . 3_566
O1W Sm1 O13 Cu1 -7.2(3) . 3_566
O3 Sm1 O13 Cu1 -125.11(18) . 3_566
O4 Sm1 O13 Cu1 -125.73(18) . 3_566
O3W Sm1 O13 Cu1 89.84(17) . 3_566
O4W Sm1 O13 Cu1 19.17(15) . 3_566
C7 Sm1 O13 Cu1 -126.00(18) . 3_566
O7 Sm1 O13 Cu1 -160.10(18) . .
O12 Sm1 O13 Cu1 52.84(16) . .
O2W Sm1 O13 Cu1 10.8(3) . .
O1W Sm1 O13 Cu1 -115.5(2) . .
O3 Sm1 O13 Cu1 126.63(18) . .
O4 Sm1 O13 Cu1 126.02(18) . .
O3W Sm1 O13 Cu1 -18.42(15) . .
O4W Sm1 O13 Cu1 -89.08(17) . .
C7 Sm1 O13 Cu1 125.74(18) . .
