#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/92/4329272.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_4329272
loop_
_publ_author_name
'George J. Sopasis'
'Angelos B. Canaj'
'Aggelos Philippidis'
'Milosz Siczek'
'Tadeusz Lis'
'James R. O'Brien'
'Manolis M. Antonakis'
'Spiros A. Pergantis'
'Constantinos J. Milios'
_publ_section_title
;
 Heptanuclear Heterometallic [Cu6Ln] Clusters: Trapping Lanthanides into
 Copper Cages with Artificial Amino Acids
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5911
_journal_page_last               5918
_journal_paper_doi               10.1021/ic300538q
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety
'C30 H60 Cu6 N9 O30 Sm , 1.5(C4 H10 O), 6.75(C H4 O), 0.1 (H2 O)'
_chemical_formula_sum            'C42.75 H102.2 Cu6 N9 O38.35 Sm'
_chemical_formula_weight         1887.72
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   19.858(6)
_cell_length_b                   19.858(6)
_cell_length_c                   13.230(4)
_cell_measurement_reflns_used    10281
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.07
_cell_measurement_theta_min      3.08
_cell_volume                     4518(2)
_computing_cell_refinement       'CrysAlis CCD, Oxford Diffraction Ltd.'
_computing_data_collection       'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  KM4CCD
_diffrn_measurement_method       ω
_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  0.0745
_diffrn_reflns_av_sigmaI/netI    0.0520
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            30838
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         30.07
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    2.101
_exptl_absorpt_correction_T_max  0.851
_exptl_absorpt_correction_T_min  0.610
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5
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            blue
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_description       block
_exptl_crystal_F_000             1929
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.462
_refine_diff_density_min         -1.420
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         4587
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.1008
_refine_ls_R_factor_gt           0.0645
_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)+(0.0363P)²+26.7704P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1340
_refine_ls_wR_factor_ref         0.1478
_reflns_number_gt                3298
_reflns_number_total             4587
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300538q_si_001_04.cif
_cod_data_source_block           gis733ap
_cod_original_formula_sum        'C42.75 H102.20 Cu6 N9 O38.35 Sm'
_cod_database_code               4329272
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -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
Sm Sm 0.6667 0.3333 0.7500 0.02172(14) Uani 1 6 d S . .
Cu Cu 0.83382(4) 0.47111(4) 0.86777(5) 0.03181(18) Uani 1 1 d . . .
O1 O 0.7745(3) 0.4647(3) 0.7500 0.0244(9) Uani 1 2 d S . .
H1 H 0.7575 0.5043 0.7500 0.029 Uiso 1 2 calc SR . .
O11 O 0.7636(2) 0.3576(2) 0.8803(3) 0.0301(8) Uani 1 1 d . . .
O21 O 0.7421(3) 0.2517(2) 0.9651(3) 0.0537(12) Uani 1 1 d . . .
N11 N 0.8915(3) 0.4536(3) 0.9759(4) 0.0458(12) Uani 1 1 d . A .
H11A H 0.9372 0.4596 0.9500 0.055 Uiso 1 1 calc R . .
H11B H 0.9040 0.4903 1.0256 0.055 Uiso 1 1 calc R . .
C11 C 0.7791(4) 0.3217(4) 0.9499(5) 0.0449(14) Uani 1 1 d . A .
C21 C 0.8458(5) 0.3745(4) 1.0213(6) 0.073(3) Uani 1 1 d . . .
C31 C 0.8868(10) 0.3413(12) 1.0654(13) 0.057(5) Uani 0.50 1 d P A 1
H31A H 0.9165 0.3726 1.1236 0.086 Uiso 0.50 1 calc PR A 1
H31B H 0.9226 0.3399 1.0156 0.086 Uiso 0.50 1 calc PR A 1
H31C H 0.8501 0.2882 1.0877 0.086 Uiso 0.50 1 calc PR A 1
C311 C 0.9095(12) 0.3402(13) 1.0091(16) 0.078(6) Uani 0.50 1 d P A 2
H31D H 0.9570 0.3736 1.0474 0.117 Uiso 0.50 1 calc PR A 2
H31E H 0.9225 0.3404 0.9376 0.117 Uiso 0.50 1 calc PR A 2
H31F H 0.8854 0.2870 1.0354 0.117 Uiso 0.50 1 calc PR A 2
C41 C 0.7962(13) 0.3906(16) 1.1193(18) 0.057(5) Uani 0.50 1 d P A 3
H41A H 0.7614 0.3412 1.1530 0.086 Uiso 0.50 1 calc PR A 3
H41B H 0.7657 0.4127 1.0915 0.086 Uiso 0.50 1 calc PR A 3
H41C H 0.8338 0.4270 1.1683 0.086 Uiso 0.50 1 calc PR A 3
C411 C 0.8210(16) 0.3707(15) 1.1144(17) 0.090(9) Uani 0.50 1 d P A 4
H41D H 0.7863 0.3162 1.1330 0.134 Uiso 0.50 1 calc PR A 4
H41E H 0.7926 0.3993 1.1191 0.134 Uiso 0.50 1 calc PR A 4
H41F H 0.8655 0.3939 1.1606 0.134 Uiso 0.50 1 calc PR A 4
O12 O 0.9163(2) 0.5762(2) 0.8353(4) 0.0428(10) Uani 1 1 d . . .
C12 C 0.9382(5) 0.6081(5) 0.7500 0.0404(19) Uani 1 2 d S . .
C22 C 0.9959(6) 0.6932(5) 0.7500 0.057(3) Uani 1 2 d S . .
H22A H 0.9893 0.7175 0.8010 0.086 Uiso 1 1 d R . .
H22C H 1.0476 0.7010 0.7500 0.086 Uiso 1 2 d SR . .
O13 O 0.9087(3) 0.4173(3) 0.7500 0.0401(13) Uani 1 2 d S . .
N13 N 0.9792(4) 0.4499(4) 0.7500 0.048(2) Uani 1 2 d S . .
O23 O 1.0086(6) 0.4540(7) 0.8478(8) 0.042(2) Uani 0.50 1 d P . .
O33 O 1.0248(8) 0.4836(8) 0.8068(11) 0.066(4) Uani 0.50 1 d P . .
O1M O 0.7492(7) 0.5834(6) 0.7777(12) 0.086(7) Uani 0.50 1 d P B -5
H1M H 0.6997 0.5562 0.7597 0.129 Uiso 0.50 1 d PR B -5
C1M C 0.7713(13) 0.6469(12) 0.7129(16) 0.109(8) Uiso 0.50 1 d P B -5
H1M1 H 0.7366 0.6681 0.7229 0.163 Uiso 0.50 1 calc PR B -5
H1M2 H 0.7678 0.6298 0.6426 0.163 Uiso 0.50 1 calc PR B -5
H1M3 H 0.8249 0.6871 0.7278 0.163 Uiso 0.50 1 calc PR B -5
O1E O 0.767(3) 0.114(3) 0.2500 0.23(2) Uani 0.50 2 d SPD . 2
C1E C 0.7384(19) 0.136(2) 0.179(4) 0.29(7) Uani 0.50 1 d PD . 2
H1E1 H 0.7494 0.1900 0.1840 0.343 Uiso 0.50 1 calc PR . 2
H1E2 H 0.6831 0.0989 0.1639 0.343 Uiso 0.50 1 calc PR . 2
C2E C 0.795(3) 0.1249(18) 0.117(2) 0.29(5) Uani 0.50 1 d PD . 2
H2E1 H 0.7821 0.1234 0.0454 0.439 Uiso 0.50 1 calc PR . 2
H2E2 H 0.7924 0.0760 0.1361 0.439 Uiso 0.50 1 calc PR . 2
H2E3 H 0.8477 0.1683 0.1293 0.439 Uiso 0.50 1 calc PR . 2
O1S O 0.769(3) 0.090(2) 1.047(4) 0.35(4) Uani 0.50 1 d P C 3
H1S H 0.7535 0.1219 1.0528 0.532 Uiso 0.50 1 calc PR C 3
C1S C 0.844(4) 0.124(2) 0.965(5) 0.33(4) Uani 0.50 1 d P C 3
H1S1 H 0.8246 0.1175 0.8955 0.499 Uiso 0.50 1 calc PR C 3
H1S2 H 0.8725 0.0960 0.9737 0.499 Uiso 0.50 1 calc PR C 3
H1S3 H 0.8794 0.1798 0.9781 0.499 Uiso 0.50 1 calc PR C 3
O2S O 0.932(3) 0.096(3) 0.2500 0.140(18) Uiso 0.25 2 d SPD . .
H2S H 0.9691 0.0872 0.2500 0.209 Uiso 0.25 2 d SPR . .
C3S C 0.866(3) 0.023(3) 0.2500 0.089(16) Uiso 0.25 2 d SPD . .
H3S1 H 0.8635 -0.0068 0.3103 0.134 Uiso 0.25 1 d PR . .
H3S2 H 0.8240 0.0345 0.2500 0.134 Uiso 0.25 2 d SPR . .
O1W O 1.0000 0.0000 0.5000 0.05(3) Uiso 0.10 6 d SP . .
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'
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'
Cu Cu 0.3201 1.2651 '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
O1 Sm O1 120.0 2_655 .
O1 Sm O11 66.47(11) 2_655 2_655
O1 Sm O11 72.04(11) . 2_655
O1 Sm O11 135.04(9) 3_665 2_655
O1 Sm O11 66.47(11) . 10_557
O1 Sm O11 72.04(11) 3_665 10_557
O11 Sm O11 138.45(7) 2_655 10_557
O1 Sm O11 135.04(9) 2_655 .
O1 Sm O11 66.47(11) . .
O1 Sm O11 72.04(11) 3_665 .
O11 Sm O11 75.82(13) 2_655 .
O11 Sm O11 89.61(17) 10_557 .
O1 Sm O11 72.04(11) 2_655 3_665
O1 Sm O11 135.04(9) . 3_665
O1 Sm O11 66.47(11) 3_665 3_665
O11 Sm O11 75.82(13) 2_655 3_665
O11 Sm O11 138.44(6) 10_557 3_665
O11 Sm O11 75.82(13) . 3_665
O1 Sm O11 66.47(11) 2_655 11_657
O1 Sm O11 72.05(11) . 11_657
O1 Sm O11 135.03(9) 3_665 11_657
O11 Sm O11 89.61(17) 2_655 11_657
O11 Sm O11 75.82(13) 10_557 11_657
O11 Sm O11 138.45(7) . 11_657
O11 Sm O11 138.44(7) 3_665 11_657
O1 Sm O11 72.04(11) 2_655 12_667
O1 Sm O11 135.04(9) . 12_667
O1 Sm O11 66.47(11) 3_665 12_667
O11 Sm O11 138.44(7) 2_655 12_667
O11 Sm O11 75.82(13) 10_557 12_667
O11 Sm O11 138.44(6) . 12_667
O11 Sm O11 89.61(17) 3_665 12_667
O11 Sm O11 75.82(13) 11_657 12_667
O1 Sm Cu 32.61(6) 2_655 11_657
O1 Sm Cu 99.67(10) . 11_657
O1 Sm Cu 132.41(9) 3_665 11_657
O11 Sm Cu 79.11(9) 2_655 11_657
O11 Sm Cu 105.17(9) 10_557 11_657
O11 Sm Cu 154.11(8) . 11_657
O11 Sm Cu 104.25(8) 3_665 11_657
O11 Sm Cu 34.23(8) 11_657 11_657
O11 Sm Cu 66.93(8) 12_667 11_657
O1 Sm Cu 99.67(10) 2_655 12_667
O1 Sm Cu 132.41(9) . 12_667
O1 Sm Cu 32.61(6) 3_665 12_667
O11 Sm Cu 154.11(8) 2_655 12_667
O11 Sm Cu 66.93(8) 10_557 12_667
O11 Sm Cu 104.25(8) . 12_667
O11 Sm Cu 79.11(9) 3_665 12_667
O11 Sm Cu 105.17(9) 11_657 12_667
O11 Sm Cu 34.23(8) 12_667 12_667
Cu Sm Cu 101.108(19) 11_657 12_667
O1 Sm Cu 32.61(6) 2_655 2_655
O1 Sm Cu 99.67(10) . 2_655
O1 Sm Cu 132.41(9) 3_665 2_655
O11 Sm Cu 34.23(8) 2_655 2_655
O11 Sm Cu 154.11(8) 10_557 2_655
O11 Sm Cu 105.17(9) . 2_655
O11 Sm Cu 66.93(8) 3_665 2_655
O11 Sm Cu 79.11(9) 11_657 2_655
O11 Sm Cu 104.25(8) 12_667 2_655
Cu Sm Cu 53.83(3) 11_657 2_655
Cu Sm Cu 127.044(8) 12_667 2_655
O1 Cu O12 92.95(19) . .
O1 Cu N11 166.0(2) . .
O12 Cu N11 95.6(2) . .
O1 Cu O11 86.13(17) . .
O12 Cu O11 167.02(17) . .
N11 Cu O11 83.03(18) . .
O1 Cu O21 89.18(17) . 2_655
O12 Cu O21 103.84(17) . 2_655
N11 Cu O21 99.5(2) . 2_655
O11 Cu O21 89.10(16) . 2_655
O1 Cu Sm 42.57(13) . .
O12 Cu Sm 135.30(14) . .
N11 Cu Sm 127.10(15) . .
O11 Cu Sm 44.08(10) . .
O21 Cu Sm 83.52(10) 2_655 .
Cu O1 Cu 108.6(2) . 10_557
Cu O1 Sm 104.82(15) . .
Cu O1 Sm 104.82(15) 10_557 .
Cu O1 H1 112.7 . .
Cu O1 H1 112.7 10_557 .
Sm O1 H1 112.7 . .
C11 O11 Cu 117.5(3) . .
C11 O11 Sm 140.8(4) . .
Cu O11 Sm 101.70(14) . .
C11 O21 Cu 123.6(4) . 3_665
C21 N11 Cu 112.1(4) . .
C21 N11 H11A 109.2 . .
Cu N11 H11A 109.2 . .
C21 N11 H11B 109.2 . .
Cu N11 H11B 109.2 . .
H11A N11 H11B 107.9 . .
O21 C11 O11 124.8(5) . .
O21 C11 C21 119.9(5) . .
O11 C11 C21 115.1(5) . .
C411 C21 C31 82.7(14) . .
C411 C21 N11 116.8(13) . .
C31 C21 N11 118.0(10) . .
C411 C21 C11 111.5(12) . .
C31 C21 C11 116.1(10) . .
N11 C21 C11 109.5(5) . .
C411 C21 C311 113.2(14) . .
N11 C21 C311 101.4(10) . .
C11 C21 C311 103.1(9) . .
C31 C21 C41 106.8(11) . .
N11 C21 C41 102.0(11) . .
C11 C21 C41 102.0(10) . .
C311 C21 C41 137.2(11) . .
C21 C31 H31A 109.5 . .
C21 C31 H31B 109.5 . .
C21 C31 H31C 109.5 . .
C21 C311 H31D 109.5 . .
C21 C311 H31E 109.5 . .
H31D C311 H31E 109.5 . .
C21 C311 H31F 109.5 . .
H31D C311 H31F 109.5 . .
H31E C311 H31F 109.5 . .
C21 C41 H41A 109.5 . .
C21 C41 H41B 109.5 . .
C21 C41 H41C 109.5 . .
C21 C411 H41D 109.5 . .
C21 C411 H41E 109.5 . .
C21 C411 H41F 109.5 . .
C12 O12 Cu 129.0(4) . .
O12 C12 O12 127.1(7) 10_557 .
O12 C12 C22 116.5(4) 10_557 .
O12 C12 C22 116.5(4) . .
C12 C22 H22A 112.4 . .
C12 C22 H22C 109.6 . .
H22A C22 H22C 110.8 . .
O33 N13 O33 85.4(15) . 10_557
O33 N13 O13 134.4(8) . .
O33 N13 O13 134.4(8) 10_557 .
O33 N13 O23 113.5(10) 10_557 .
O13 N13 O23 111.5(5) . .
O33 N13 O23 113.5(10) . 10_557
O13 N13 O23 111.5(5) . 10_557
O23 N13 O23 134.1(11) . 10_557
O33 O23 N13 51.6(15) . .
O23 O33 N13 96.7(18) . .
C1M O1M H1M 97.8 . .
C1E O1E C2E 54.1(14) . .
O1E C1E C2E 82(2) . .
O1E C1E H1E1 115.0 . .
C2E C1E H1E1 114.9 . .
O1E C1E H1E2 114.9 . .
C2E C1E H1E2 114.9 . .
H1E1 C1E H1E2 112.0 . .
C1E C2E H2E1 109.5 . .
O1E C2E H2E1 150.6 . .
C1E C2E H2E2 109.5 . .
O1E C2E H2E2 77.2 . .
H2E1 C2E H2E2 109.5 . .
C1E C2E H2E3 109.5 . .
O1E C2E H2E3 94.1 . .
H2E1 C2E H2E3 109.5 . .
H2E2 C2E H2E3 109.5 . .
C1S O1S H1S 109.5 . .
O1S C1S H1S1 109.5 . .
O1S C1S H1S2 109.5 . .
H1S1 C1S H1S2 109.5 . .
O1S C1S H1S3 109.5 . .
H1S1 C1S H1S3 109.5 . .
H1S2 C1S H1S3 109.5 . .
C3S O2S H2S 105.2 . .
O2S C3S H3S1 112.0 . .
O2S C3S H3S2 103.7 . .
H3S1 C3S H3S2 110.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm O1 2.409(5) 2_655
Sm O1 2.409(5) .
Sm O1 2.409(5) 3_665
Sm O11 2.445(3) .
Sm Cu 3.4423(10) 2_655
Cu O1 1.919(3) .
Cu O12 1.950(4) .
Cu N11 1.970(5) .
Cu O11 1.977(4) .
Cu O21 2.310(4) 2_655
O1 Cu 1.919(3) 10_557
O1 H1 1.0000 .
O11 C11 1.292(7) .
O21 C11 1.221(7) .
O21 Cu 2.310(4) 3_665
N11 C21 1.492(9) .
N11 H11A 0.9200 .
N11 H11B 0.9200 .
C11 C21 1.535(8) .
C21 C411 1.32(3) .
C21 C31 1.406(18) .
C21 C311 1.72(2) .
C21 C41 1.75(2) .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C311 H31D 0.9800 .
C311 H31E 0.9800 .
C311 H31F 0.9800 .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C411 H41D 0.9800 .
C411 H41E 0.9800 .
C411 H41F 0.9800 .
O12 C12 1.261(6) .
C12 C22 1.495(11) .
C22 H22A 0.8766 .
C22 H22C 0.9599 .
O13 N13 1.213(8) .
N13 O33 1.108(14) .
N13 O23 1.405(11) .
O23 O33 0.745(14) .
O1M C1M 1.40(2) .
O1M H1M 0.8850 .
C1M H1M1 0.9800 .
C1M H1M2 0.9800 .
C1M H1M3 0.9800 .
O1E C1E 1.275(19) .
O1E C2E 1.82(4) .
C1E C2E 1.49(2) .
C1E H1E1 0.9900 .
C1E H1E2 0.9900 .
C2E H2E1 0.9800 .
C2E H2E2 0.9800 .
C2E H2E3 0.9800 .
O1S C1S 1.69(7) .
O1S H1S 0.8400 .
C1S H1S1 0.9800 .
C1S H1S2 0.9800 .
C1S H1S3 0.9800 .
O2S C3S 1.37(2) .
O2S H2S 0.8414 .
C3S H3S1 0.9839 .
C3S H3S2 0.9689 .
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
O1 Sm Cu O1 -80.14(8) 2_655 .
O1 Sm Cu O1 132.45(12) 3_665 .
O11 Sm Cu O1 -92.52(19) 2_655 .
O11 Sm Cu O1 63.01(19) 10_557 .
O11 Sm Cu O1 168.7(2) . .
O11 Sm Cu O1 -159.48(19) 3_665 .
O11 Sm Cu O1 -9.16(19) 11_657 .
O11 Sm Cu O1 77.7(3) 12_667 .
Cu Sm Cu O1 -37.87(17) 11_657 .
Cu Sm Cu O1 112.84(17) 12_667 .
Cu Sm Cu O1 -90.61(17) 2_655 .
O1 Sm Cu O12 -87.4(2) 2_655 .
O1 Sm Cu O12 -7.3(2) . .
O1 Sm Cu O12 125.16(18) 3_665 .
O11 Sm Cu O12 -99.8(2) 2_655 .
O11 Sm Cu O12 55.73(19) 10_557 .
O11 Sm Cu O12 161.4(2) . .
O11 Sm Cu O12 -166.76(19) 3_665 .
O11 Sm Cu O12 -16.4(2) 11_657 .
O11 Sm Cu O12 70.4(3) 12_667 .
Cu Sm Cu O12 -45.15(18) 11_657 .
Cu Sm Cu O12 105.56(18) 12_667 .
Cu Sm Cu O12 -97.89(18) 2_655 .
O1 Sm Cu N11 112.8(2) 2_655 .
O1 Sm Cu N11 -167.1(3) . .
O1 Sm Cu N11 -34.6(2) 3_665 .
O11 Sm Cu N11 100.4(2) 2_655 .
O11 Sm Cu N11 -104.1(2) 10_557 .
O11 Sm Cu N11 1.6(3) . .
O11 Sm Cu N11 33.4(2) 3_665 .
O11 Sm Cu N11 -176.3(2) 11_657 .
O11 Sm Cu N11 -89.4(3) 12_667 .
Cu Sm Cu N11 155.0(2) 11_657 .
Cu Sm Cu N11 -54.2(2) 12_667 .
Cu Sm Cu N11 102.3(2) 2_655 .
O1 Sm Cu O11 111.16(18) 2_655 .
O1 Sm Cu O11 -168.7(2) . .
O1 Sm Cu O11 -36.25(16) 3_665 .
O11 Sm Cu O11 98.8(2) 2_655 .
O11 Sm Cu O11 -105.7(2) 10_557 .
O11 Sm Cu O11 31.82(17) 3_665 .
O11 Sm Cu O11 -177.86(10) 11_657 .
O11 Sm Cu O11 -91.0(3) 12_667 .
Cu Sm Cu O11 153.43(15) 11_657 .
Cu Sm Cu O11 -55.86(15) 12_667 .
Cu Sm Cu O11 100.69(15) 2_655 .
O1 Sm Cu O21 15.73(16) 2_655 2_655
O1 Sm Cu O21 95.9(2) . 2_655
O1 Sm Cu O21 -131.69(15) 3_665 2_655
O11 Sm Cu O21 3.35(16) 2_655 2_655
O11 Sm Cu O21 158.88(16) 10_557 2_655
O11 Sm Cu O21 -95.4(2) . 2_655
O11 Sm Cu O21 -63.62(16) 3_665 2_655
O11 Sm Cu O21 86.70(16) 11_657 2_655
O11 Sm Cu O21 173.5(2) 12_667 2_655
Cu Sm Cu O21 58.00(14) 11_657 2_655
Cu Sm Cu O21 -151.29(14) 12_667 2_655
Cu Sm Cu O21 5.26(14) 2_655 2_655
O12 Cu O1 Cu 63.3(2) . 10_557
N11 Cu O1 Cu -64.3(9) . 10_557
O11 Cu O1 Cu -103.7(2) . 10_557
O21 Cu O1 Cu 167.1(2) 2_655 10_557
Sm Cu O1 Cu -111.6(3) . 10_557
O12 Cu O1 Sm 174.88(17) . .
N11 Cu O1 Sm 47.3(9) . .
O11 Cu O1 Sm 7.85(16) . .
O21 Cu O1 Sm -81.31(17) 2_655 .
O1 Sm O1 Cu 122.87(14) 2_655 .
O1 Sm O1 Cu -57.14(14) 3_665 .
O11 Sm O1 Cu 75.07(15) 2_655 .
O11 Sm O1 Cu -107.4(2) 10_557 .
O11 Sm O1 Cu -6.90(14) . .
O11 Sm O1 Cu 28.6(3) 3_665 .
O11 Sm O1 Cu 170.66(19) 11_657 .
O11 Sm O1 Cu -142.87(12) 12_667 .
Cu Sm O1 Cu 150.20(13) 11_657 .
Cu Sm O1 Cu -94.95(9) 12_667 .
Cu Sm O1 Cu 95.53(15) 2_655 .
O1 Sm O1 Cu -122.87(14) 2_655 10_557
O1 Sm O1 Cu 57.13(14) 3_665 10_557
O11 Sm O1 Cu -170.67(19) 2_655 10_557
O11 Sm O1 Cu 6.90(14) 10_557 10_557
O11 Sm O1 Cu 107.4(2) . 10_557
O11 Sm O1 Cu 142.87(12) 3_665 10_557
O11 Sm O1 Cu -75.07(15) 11_657 10_557
O11 Sm O1 Cu -28.6(3) 12_667 10_557
Cu Sm O1 Cu -95.54(15) 11_657 10_557
Cu Sm O1 Cu 19.3(2) 12_667 10_557
Cu Sm O1 Cu -150.20(13) 2_655 10_557
O1 Cu O11 C11 174.4(4) . .
O12 Cu O11 C11 88.1(9) . .
N11 Cu O11 C11 3.3(4) . .
O21 Cu O11 C11 -96.3(4) 2_655 .
Sm Cu O11 C11 -177.9(5) . .
O1 Cu O11 Sm -7.64(15) . .
O12 Cu O11 Sm -93.9(7) . .
N11 Cu O11 Sm -178.7(2) . .
O21 Cu O11 Sm 81.60(16) 2_655 .
O1 Sm O11 C11 74.1(6) 2_655 .
O1 Sm O11 C11 -176.3(6) . .
O1 Sm O11 C11 -40.7(6) 3_665 .
O11 Sm O11 C11 107.4(6) 2_655 .
O11 Sm O11 C11 -111.9(6) 10_557 .
O11 Sm O11 C11 28.8(6) 3_665 .
O11 Sm O11 C11 -179.8(6) 11_657 .
O11 Sm O11 C11 -44.0(6) 12_667 .
Cu Sm O11 C11 122.3(6) 11_657 .
Cu Sm O11 C11 -45.8(6) 12_667 .
Cu Sm O11 C11 89.6(6) 2_655 .
O1 Sm O11 Cu -103.0(2) 2_655 .
O1 Sm O11 Cu 6.61(13) . .
O1 Sm O11 Cu 142.21(17) 3_665 .
O11 Sm O11 Cu -69.7(2) 2_655 .
O11 Sm O11 Cu 70.99(17) 10_557 .
O11 Sm O11 Cu -148.34(14) 3_665 .
O11 Sm O11 Cu 3.12(15) 11_657 .
O11 Sm O11 Cu 138.85(19) 12_667 .
Cu Sm O11 Cu -54.8(3) 11_657 .
Cu Sm O11 Cu 137.03(11) 12_667 .
Cu Sm O11 Cu -87.50(13) 2_655 .
O1 Cu N11 C21 -51.7(11) . .
O12 Cu N11 C21 -179.1(5) . .
O11 Cu N11 C21 -12.1(5) . .
O21 Cu N11 C21 75.9(5) 2_655 .
Sm Cu N11 C21 -13.2(6) . .
Cu O21 C11 O11 2.1(10) 3_665 .
Cu O21 C11 C21 177.5(6) 3_665 .
Cu O11 C11 O21 -178.3(6) . .
Sm O11 C11 O21 4.9(11) . .
Cu O11 C11 C21 6.2(8) . .
Sm O11 C11 C21 -170.6(5) . .
Cu N11 C21 C411 -110.3(14) . .
Cu N11 C21 C31 153.5(10) . .
Cu N11 C21 C11 17.7(8) . .
Cu N11 C21 C311 126.2(8) . .
Cu N11 C21 C41 -89.9(8) . .
O21 C11 C21 C411 -60.6(16) . .
O11 C11 C21 C411 115.2(15) . .
O21 C11 C21 C31 31.8(14) . .
O11 C11 C21 C31 -152.4(10) . .
O21 C11 C21 N11 168.6(7) . .
O11 C11 C21 N11 -15.6(10) . .
O21 C11 C21 C311 61.2(11) . .
O11 C11 C21 C311 -123.0(9) . .
O21 C11 C21 C41 -83.9(11) . .
O11 C11 C21 C41 91.8(10) . .
O1 Cu O12 C12 -28.8(6) . .
N11 Cu O12 C12 140.1(6) . .
O11 Cu O12 C12 56.7(10) . .
O21 Cu O12 C12 -118.7(6) 2_655 .
Sm Cu O12 C12 -23.9(7) . .
Cu O12 C12 O12 -7.7(12) . 10_557
Cu O12 C12 C22 171.8(6) . .
O33 N13 O23 O33 29.7(18) 10_557 .
O13 N13 O23 O33 -142(2) . .
O23 N13 O23 O33 59(3) 10_557 .
N13 O23 O33 O33 -29.3(13) . 10_557
O33 N13 O33 O23 -152.9(15) 10_557 .
O13 N13 O33 O23 53(3) . .
O23 N13 O33 O23 -138(2) 10_557 .
O13 N13 O33 O33 -154.5(19) . 10_557
O23 N13 O33 O33 152.9(15) . 10_557
O23 N13 O33 O33 15.2(9) 10_557 10_557
C1E O1E C1E C2E 166(3) 10_556 .
C2E O1E C1E C2E 146(8) 10_556 .
C2E O1E C1E C1E -166(3) . 10_556
C2E O1E C1E C1E -20(5) 10_556 10_556
C1E C1E C2E O1E 11(3) 10_556 .
C1E O1E C2E C1E -25(6) 10_556 .
C2E O1E C2E C1E -142(11) 10_556 .
