#------------------------------------------------------------------------------
#$Date: 2019-11-28 15:26:04 +0200 (Thu, 28 Nov 2019) $
#$Revision: 244030 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/28/7702822.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_7702822
loop_
_publ_author_name
'Torres, Julia'
'Kremer, Carlos'
'Kremer, Eduardo'
'Pardo, Helena'
'Suescun, Leopoldo'
'Mombrú, Álvaro'
'Domínguez, Sixto'
'Mederos, Alfredo'
'Herbst-Irmer, Regine'
'Arrieta, Juan M.'
_publ_section_title
;
 Sm(iii) Complexation with amino acids. Crystal structures of
 [Sm2(Pro)6(H2O)6](ClO4)6and [Sm(Asp)(H2O)4]Cl2
;
_journal_issue                   21
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              4035
_journal_paper_doi               10.1039/B204095F
_journal_year                    2002
_chemical_formula_sum            'C30 H54 Cl6 N6 O42 Sm2'
_chemical_formula_weight         1684.19
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                110.34(2)
_cell_angle_beta                 100.73(2)
_cell_angle_gamma                109.62(2)
_cell_formula_units_Z            1
_cell_length_a                   13.052(4)
_cell_length_b                   13.725(3)
_cell_length_c                   9.929(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.83
_cell_measurement_theta_min      15.12
_cell_volume                     1475.7(8)
_computing_cell_refinement       'MSC/AFC Diffractometer Software, 1993'
_computing_data_collection       'MSC/AFC Diffractometer Software, 1993'
_computing_data_reduction        'MSC/AFC Diffractometer Software, 1993'
_computing_molecular_graphics    'ZORTEP (Zsolnai & Pritzkow, 1995)'
_computing_publication_material  'PLATON98 (Spek, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku AFC-7S'
_diffrn_measurement_method       θ/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0875
_diffrn_reflns_av_sigmaI/netI    0.0566
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7942
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         2.21
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.354
_exptl_absorpt_correction_T_max  0.7987
_exptl_absorpt_correction_T_min  0.6504
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'MSC/AFC Diffractometer Control, V(5:1:0)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.895
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             838
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.095
_refine_diff_density_min         -1.736
_refine_diff_density_rms         0.183
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.067(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     776
_refine_ls_number_reflns         6771
_refine_ls_number_restraints     351
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0489
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0796P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_wR_factor_gt          0.1285
_refine_ls_wR_factor_ref         0.1353
_reflns_number_gt                6071
_reflns_number_total             6771
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b204095f.txt
_cod_data_source_block           compound_1
_cod_original_cell_volume        1475.6(7)
_cod_database_code               7702822
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
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_calc_flag
_atom_site_refinement_flags
Sm1 Sm -0.00294(3) -0.00316(3) -0.00488(3) 0.02703(15) Uani 1 d .
O11 O -0.0826(8) 0.1164(9) 0.1663(11) 0.035(2) Uani 1 d .
O12 O 0.0584(11) -0.1485(10) 0.0443(13) 0.043(3) Uani 1 d .
O13 O -0.1003(11) -0.1917(9) -0.2363(11) 0.042(2) Uani 1 d .
O14 O 0.1273(9) 0.0834(12) 0.2457(11) 0.047(3) Uani 1 d .
C1 C 0.2067(11) 0.1467(12) 0.3728(15) 0.030(2) Uani 1 d .
C2 C 0.3057(11) 0.2507(9) 0.3881(13) 0.041(2) Uani 1 d .
H2 H 0.2745 0.2961 0.3512 0.049 Uiso 1 calc R
N1 N 0.3863(9) 0.3253(10) 0.5483(13) 0.051(2) Uani 1 d U
H1A H 0.3780 0.3911 0.5839 0.062 Uiso 1 calc R
H1B H 0.3662 0.2892 0.6061 0.062 Uiso 1 calc R
C3 C 0.509(2) 0.355(2) 0.567(3) 0.079(6) Uani 1 d U
H3A H 0.5402 0.3214 0.6255 0.094 Uiso 1 calc R
H3B H 0.5554 0.4374 0.6136 0.094 Uiso 1 calc R
C4 C 0.496(3) 0.295(3) 0.393(4) 0.105(9) Uani 1 d U
H4A H 0.5245 0.3544 0.3590 0.126 Uiso 1 calc R
H4B H 0.5438 0.2538 0.3825 0.126 Uiso 1 calc R
C5 C 0.3810(19) 0.2188(19) 0.300(3) 0.081(5) Uani 1 d U
H5A H 0.3683 0.1399 0.2757 0.097 Uiso 1 calc R
H5B H 0.3629 0.2253 0.2051 0.097 Uiso 1 calc R
O15 O 0.0836(12) 0.1927(10) 0.0139(14) 0.048(3) Uani 1 d .
C6 C 0.0611(11) 0.2795(9) 0.0483(15) 0.040(2) Uani 1 d .
O31 O -0.0140(9) 0.2905(9) 0.0980(14) 0.058(3) Uani 1 d .
C7 C 0.1458(15) 0.3810(10) 0.037(2) 0.057(4) Uani 1 d .
H7 H 0.1599 0.3536 -0.0603 0.068 Uiso 1 calc R
N2 N 0.0931(12) 0.4644(11) 0.0413(17) 0.058(3) Uani 1 d U
H2A H 0.1009 0.4866 -0.0330 0.070 Uiso 1 calc R
H2B H 0.0172 0.4305 0.0269 0.070 Uiso 1 calc R
C8 C 0.153(2) 0.5622(19) 0.188(3) 0.090(6) Uani 1 d U
H8A H 0.0995 0.5687 0.2433 0.108 Uiso 1 calc R
H8B H 0.1851 0.6323 0.1764 0.108 Uiso 1 calc R
C9 C 0.250(3) 0.545(3) 0.277(3) 0.102(8) Uani 1 d U
H9A H 0.3226 0.6142 0.3224 0.123 Uiso 1 calc R
H9B H 0.2305 0.5251 0.3560 0.123 Uiso 1 calc R
C10 C 0.256(2) 0.453(2) 0.163(3) 0.099(7) Uani 1 d U
H10A H 0.2768 0.4063 0.2070 0.119 Uiso 1 calc R
H10B H 0.3165 0.4836 0.1242 0.119 Uiso 1 calc R
O16 O -0.1659(9) -0.1273(9) 0.0327(12) 0.038(2) Uani 1 d .
C11 C -0.1796(10) -0.1349(11) 0.1506(14) 0.029(2) Uani 1 d .
C12 C -0.3034(9) -0.1876(10) 0.1481(12) 0.037(2) Uani 1 d .
H12 H -0.3197 -0.1264 0.2133 0.045 Uiso 1 calc R
N3 N -0.3902(10) -0.2452(11) -0.0182(13) 0.055(3) Uani 1 d U
H3C H -0.4186 -0.1972 -0.0339 0.066 Uiso 1 calc R
H3D H -0.3555 -0.2645 -0.0868 0.066 Uiso 1 calc R
C13 C -0.476(2) -0.341(2) -0.030(3) 0.085(7) Uani 1 d U
H14A H -0.4777 -0.4083 -0.1085 0.102 Uiso 1 calc R
H14B H -0.5494 -0.3386 -0.0634 0.102 Uiso 1 calc R
C14 C -0.4644(14) -0.3543(14) 0.1118(19) 0.057(4) Uani 1 d U
H13A H -0.4896 -0.4346 0.0917 0.069 Uiso 1 calc R
H13B H -0.5073 -0.3220 0.1690 0.069 Uiso 1 calc R
C15 C -0.3362(14) -0.2859(15) 0.193(2) 0.057(3) Uani 1 d U
H15A H -0.2960 -0.3328 0.1604 0.068 Uiso 1 calc R
H15B H -0.3175 -0.2566 0.3029 0.068 Uiso 1 calc R
O17 O -0.1620(9) 0.0013(10) -0.1676(12) 0.040(2) Uani 1 d .
C16 C -0.1601(12) 0.0077(13) -0.2887(17) 0.032(3) Uani 1 d .
C17 C -0.2566(13) 0.0270(16) -0.3736(19) 0.040(3) Uani 1 d .
H17 H -0.2834 -0.0239 -0.4832 0.048 Uiso 1 calc R
N4 N -0.3547(8) -0.0010(10) -0.3164(12) 0.042(2) Uani 1 d U
H20A H -0.3335 -0.0108 -0.2323 0.050 Uiso 1 calc R
H20B H -0.4151 -0.0668 -0.3882 0.050 Uiso 1 calc R
C18 C -0.3880(15) 0.0961(15) -0.280(2) 0.064(4) Uani 1 d U
H19A H -0.3651 0.1400 -0.1699 0.076 Uiso 1 calc R
H19B H -0.4710 0.0677 -0.3249 0.076 Uiso 1 calc R
C19 C -0.324(2) 0.1689(19) -0.347(3) 0.087(6) Uani 1 d U
H18A H -0.3026 0.2498 -0.2847 0.104 Uiso 1 calc R
H18B H -0.3725 0.1465 -0.4496 0.104 Uiso 1 calc R
C20 C -0.2182(15) 0.1482(15) -0.350(2) 0.066(4) Uani 1 d U
H4C H -0.1939 0.1580 -0.4325 0.079 Uiso 1 calc R
H4D H -0.1546 0.2005 -0.2538 0.079 Uiso 1 calc R
O18 O 0.1419(9) -0.0037(10) -0.1103(13) 0.043(2) Uani 1 d .
C21 C 0.1969(12) -0.0222(13) -0.1942(17) 0.033(3) Uani 1 d .
C22 C 0.3023(13) -0.0408(14) -0.1344(16) 0.036(3) Uani 1 d .
H22 H 0.3680 0.0336 -0.0636 0.043 Uiso 1 calc R
N5 N 0.2696(9) -0.1145(9) -0.0528(11) 0.0381(19) Uani 1 d U
H25A H 0.3323 -0.0972 0.0231 0.046 Uiso 1 calc R
H25B H 0.2164 -0.1021 -0.0123 0.046 Uiso 1 calc R
C23 C 0.2214(17) -0.2373(14) -0.168(2) 0.065(4) Uani 1 d U
H23A H 0.1377 -0.2741 -0.1987 0.078 Uiso 1 calc R
H23B H 0.2526 -0.2801 -0.1270 0.078 Uiso 1 calc R
C24 C 0.2598(19) -0.2309(16) -0.304(2) 0.071(4) Uani 1 d U
H24A H 0.2988 -0.2798 -0.3326 0.086 Uiso 1 calc R
H24B H 0.1932 -0.2562 -0.3919 0.086 Uiso 1 calc R
C25 C 0.3388(11) -0.1099(12) -0.2531(15) 0.046(3) Uani 1 d U
H25C H 0.3324 -0.0899 -0.3379 0.055 Uiso 1 calc R
H25D H 0.4183 -0.0958 -0.2096 0.055 Uiso 1 calc R
Sm2 Sm 0.04160(3) -0.00806(3) 0.50761(3) 0.02673(15) Uani 1 d .
O21 O 0.1146(9) -0.1243(10) 0.3399(12) 0.038(2) Uani 1 d .
O22 O -0.0247(9) 0.1286(9) 0.4627(11) 0.035(2) Uani 1 d .
O23 O 0.1396(9) 0.1722(9) 0.7450(11) 0.039(2) Uani 1 d .
O24 O -0.1039(9) -0.1037(10) 0.2702(12) 0.043(2) Uani 1 d .
O25 O -0.0598(10) -0.2066(9) 0.4912(11) 0.036(2) Uani 1 d .
C26 C -0.0792(11) -0.3053(9) 0.3934(13) 0.037(2) Uani 1 d .
O32 O -0.0237(10) -0.3210(8) 0.3063(13) 0.059(3) Uani 1 d .
C27 C -0.1776(14) -0.4089(12) 0.3802(17) 0.052(3) Uani 1 d .
H27 H -0.2417 -0.3906 0.3981 0.062 Uiso 1 calc R
N6 N -0.2181(10) -0.5099(9) 0.2262(14) 0.049(2) Uani 1 d U
H6A H -0.2925 -0.5306 0.1756 0.059 Uiso 1 calc R
H6B H -0.1754 -0.4893 0.1708 0.059 Uiso 1 calc R
C28 C -0.2075(19) -0.6086(16) 0.244(2) 0.069(4) Uani 1 d U
H28A H -0.2806 -0.6772 0.1879 0.083 Uiso 1 calc R
H28B H -0.1489 -0.6240 0.2046 0.083 Uiso 1 calc R
C29 C -0.176(3) -0.579(2) 0.399(3) 0.098(7) Uani 1 d U
H29A H -0.1158 -0.6019 0.4271 0.118 Uiso 1 calc R
H29B H -0.2424 -0.6209 0.4201 0.118 Uiso 1 calc R
C30 C -0.133(2) -0.4512(16) 0.496(2) 0.074(4) Uani 1 d U
H30A H -0.0491 -0.4131 0.5404 0.088 Uiso 1 calc R
H30B H -0.1650 -0.4371 0.5780 0.088 Uiso 1 calc R
O26 O 0.1788(9) -0.0301(10) 0.6716(11) 0.041(2) Uani 1 d .
O27 O 0.2086(10) 0.1268(11) 0.4883(13) 0.043(3) Uani 1 d .
O28 O -0.0829(9) -0.0008(10) 0.6552(12) 0.041(2) Uani 1 d .
Cl1 Cl 0.4639(4) 0.3100(4) 0.9377(6) 0.0585(11) Uani 1 d DU
O1A O 0.5258(15) 0.3984(14) 1.0900(15) 0.119(6) Uani 1 d DU
O2A O 0.3854(15) 0.2161(14) 0.952(2) 0.139(8) Uani 1 d DU
O3A O 0.5384(17) 0.284(2) 0.868(2) 0.147(9) Uani 1 d DU
O4A O 0.3910(13) 0.3460(12) 0.8582(14) 0.080(4) Uani 1 d DU
Cl2 Cl 0.3886(3) 0.8742(4) 0.3097(4) 0.0606(9) Uani 1 d DU
O1B O 0.5013(9) 0.8887(16) 0.3678(16) 0.088(4) Uani 1 d DU
O2B O 0.3325(11) 0.7862(11) 0.1576(10) 0.084(4) Uani 1 d DU
O3B O 0.3211(12) 0.8416(16) 0.3982(15) 0.096(4) Uani 1 d DU
O4B O 0.388(2) 0.9777(13) 0.309(2) 0.118(6) Uani 1 d DU
Cl3 Cl 0.8517(3) 0.5311(3) 0.8903(4) 0.0531(7) Uani 1 d DU
O1C O 0.9623(11) 0.6054(12) 0.9074(17) 0.099(5) Uani 1 d DU
O2C O 0.8000(15) 0.5999(14) 0.9691(17) 0.095(4) Uani 1 d DU
O3C O 0.8613(11) 0.4594(9) 0.9637(12) 0.063(3) Uani 1 d DU
O4C O 0.7802(12) 0.4641(12) 0.7378(11) 0.085(4) Uani 1 d DU
Cl4 Cl 0.6143(2) 0.0476(3) 0.1177(4) 0.0498(7) Uani 1 d DU
O1D O 0.6889(11) 0.0759(15) 0.2641(12) 0.089(4) Uani 1 d DU
O2D O 0.5703(14) 0.1279(12) 0.124(2) 0.116(6) Uani 1 d DU
O3D O 0.5202(9) -0.0648(10) 0.0643(14) 0.079(3) Uani 1 d DU
O4D O 0.6738(10) 0.0365(14) 0.0143(13) 0.102(5) Uani 1 d DU
Cl5 Cl 0.5683(5) 0.6682(6) 0.5897(6) 0.0691(14) Uani 1 d DU
O1E O 0.4678(13) 0.5652(13) 0.532(3) 0.149(8) Uani 1 d DU
O2E O 0.6588(11) 0.6696(14) 0.6985(16) 0.082(4) Uani 1 d DU
O3E O 0.5442(16) 0.7606(12) 0.6783(19) 0.101(5) Uani 1 d DU
O4E O 0.607(2) 0.690(2) 0.479(2) 0.156(9) Uani 1 d DU
Cl6 Cl 0.1520(4) 0.4425(4) 0.6675(6) 0.0707(10) Uani 1 d DU
O1F O 0.1265(16) 0.5010(13) 0.5866(19) 0.109(6) Uani 1 d DU
O2F O 0.0466(11) 0.3629(10) 0.6685(18) 0.089(4) Uani 1 d DU
O3F O 0.2183(15) 0.5249(12) 0.8248(14) 0.105(5) Uani 1 d DU
O4F O 0.2072(17) 0.3765(15) 0.607(2) 0.120(6) Uani 1 d DU
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'
Cl Cl 0.1484 0.1585 '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'
N N 0.0061 0.0033 '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
O18 Sm1 O14 92.7(4) . .
O18 Sm1 O17 111.9(4) . .
O14 Sm1 O17 144.2(4) . .
O18 Sm1 O16 142.8(4) . .
O14 Sm1 O16 97.1(4) . .
O17 Sm1 O16 79.1(4) . .
O18 Sm1 O15 76.4(4) . .
O14 Sm1 O15 84.0(5) . .
O17 Sm1 O15 77.5(4) . .
O16 Sm1 O15 140.3(4) . .
O18 Sm1 O13 77.2(4) . .
O14 Sm1 O13 140.0(4) . .
O17 Sm1 O13 73.1(4) . .
O16 Sm1 O13 72.3(4) . .
O15 Sm1 O13 129.0(4) . .
O18 Sm1 O12 74.9(4) . .
O14 Sm1 O12 70.2(4) . .
O17 Sm1 O12 139.7(4) . .
O16 Sm1 O12 75.0(4) . .
O15 Sm1 O12 139.9(4) . .
O13 Sm1 O12 69.8(4) . .
O18 Sm1 O11 147.3(4) . .
O14 Sm1 O11 73.4(4) . .
O17 Sm1 O11 72.0(3) . .
O16 Sm1 O11 69.5(4) . .
O15 Sm1 O11 72.9(4) . .
O13 Sm1 O11 131.9(4) . .
O12 Sm1 O11 124.4(4) . .
C1 O14 Sm1 167.9(11) . .
O14 C1 O27 123.2(13) . .
O14 C1 C2 118.3(12) . .
O27 C1 C2 118.5(12) . .
N1 C2 C1 112.6(10) . .
N1 C2 C5 104.4(13) . .
C1 C2 C5 112.6(12) . .
C3 N1 C2 114.3(14) . .
N1 C3 C4 99.2(19) . .
C5 C4 C3 112(2) . .
C4 C5 C2 107.1(17) . .
C6 O15 Sm1 137.1(10) . .
O31 C6 O15 126.5(11) . .
O31 C6 C7 118.8(10) . .
O15 C6 C7 114.5(11) . .
C10 C7 N2 103.0(13) . .
C10 C7 C6 116.5(18) . .
N2 C7 C6 108.5(11) . .
C8 N2 C7 107.7(14) . .
N2 C8 C9 108.0(18) . .
C10 C9 C8 103(2) . .
C9 C10 C7 111(2) . .
C11 O16 Sm1 131.3(9) . .
O24 C11 O16 127.2(12) . .
O24 C11 C12 115.4(11) . .
O16 C11 C12 117.5(11) . .
C15 C12 C11 117.0(11) . .
C15 C12 N3 102.2(10) . .
C11 C12 N3 110.1(9) . .
C13 N3 C12 105.0(14) . .
N3 C13 C14 114.8(18) . .
C13 C14 C15 100.4(14) . .
C14 C15 C12 104.5(13) . .
C16 O17 Sm1 121.8(9) . .
O17 C16 O28 123.1(13) . 1_554
O17 C16 C17 118.2(12) . .
O28 C16 C17 118.7(12) 1_554 .
C20 C17 N4 107.5(13) . .
C20 C17 C16 112.4(14) . .
N4 C17 C16 109.3(11) . .
C17 N4 C18 108.1(11) . .
N4 C18 C19 105.0(13) . .
C18 C19 C20 105.8(17) . .
C17 C20 C19 103.7(15) . .
C21 O18 Sm1 165.5(11) . .
O18 C21 O26 129.0(14) . 1_554
O18 C21 C22 117.2(13) . .
O26 C21 C22 113.9(13) 1_554 .
C25 C22 N5 102.4(12) . .
C25 C22 C21 116.3(12) . .
N5 C22 C21 107.8(12) . .
C23 N5 C22 107.4(11) . .
N5 C23 C24 104.4(13) . .
C25 C24 C23 106.5(13) . .
C24 C25 C22 105.5(12) . .
O24 Sm2 O26 143.2(4) . .
O24 Sm2 O28 96.2(4) . .
O26 Sm2 O28 96.9(3) . .
O24 Sm2 O27 107.1(4) . .
O26 Sm2 O27 85.2(4) . .
O28 Sm2 O27 137.7(4) . .
O24 Sm2 O21 76.0(4) . .
O26 Sm2 O21 74.7(3) . .
O28 Sm2 O21 147.8(4) . .
O27 Sm2 O21 73.5(4) . .
O24 Sm2 O22 71.1(4) . .
O26 Sm2 O22 145.4(4) . .
O28 Sm2 O22 78.6(3) . .
O27 Sm2 O22 76.4(4) . .
O21 Sm2 O22 125.6(3) . .
O24 Sm2 O23 143.8(4) . .
O26 Sm2 O23 73.0(4) . .
O28 Sm2 O23 70.5(4) . .
O27 Sm2 O23 69.9(4) . .
O21 Sm2 O23 132.4(4) . .
O22 Sm2 O23 73.3(4) . .
O24 Sm2 O25 78.1(4) . .
O26 Sm2 O25 73.7(4) . .
O28 Sm2 O25 71.6(4) . .
O27 Sm2 O25 146.7(4) . .
O21 Sm2 O25 76.2(3) . .
O22 Sm2 O25 134.0(3) . .
O23 Sm2 O25 125.0(3) . .
C11 O24 Sm2 168.5(10) . .
C26 O25 Sm2 131.1(8) . .
O32 C26 O25 123.8(11) . .
O32 C26 C27 118.3(11) . .
O25 C26 C27 117.8(11) . .
C26 C27 N6 110.7(11) . .
C26 C27 C30 109.5(14) . .
N6 C27 C30 104.0(13) . .
C28 N6 C27 110.7(12) . .
C29 C28 N6 106.7(16) . .
C28 C29 C30 112.5(19) . .
C29 C30 C27 103.3(16) . .
C21 O26 Sm2 134.0(10) 1_556 .
C1 O27 Sm2 123.7(9) . .
C16 O28 Sm2 167.3(9) 1_556 .
O3A Cl1 O1A 110.6(11) . .
O3A Cl1 O2A 114.1(12) . .
O1A Cl1 O2A 104.9(10) . .
O3A Cl1 O4A 113.4(11) . .
O1A Cl1 O4A 108.5(9) . .
O2A Cl1 O4A 104.7(9) . .
O1B Cl2 O2B 110.9(9) . .
O1B Cl2 O4B 111.2(13) . .
O2B Cl2 O4B 107.8(9) . .
O1B Cl2 O3B 111.0(9) . .
O2B Cl2 O3B 107.3(9) . .
O4B Cl2 O3B 108.4(10) . .
O4C Cl3 O1C 112.6(8) . .
O4C Cl3 O3C 110.8(8) . .
O1C Cl3 O3C 109.4(8) . .
O4C Cl3 O2C 108.7(9) . .
O1C Cl3 O2C 108.2(9) . .
O3C Cl3 O2C 107.0(8) . .
O2D Cl4 O4D 111.6(11) . .
O2D Cl4 O1D 112.1(10) . .
O4D Cl4 O1D 109.2(8) . .
O2D Cl4 O3D 109.7(8) . .
O4D Cl4 O3D 106.5(8) . .
O1D Cl4 O3D 107.6(8) . .
O4E Cl5 O1E 113.9(12) . .
O4E Cl5 O2E 110.1(11) . .
O1E Cl5 O2E 110.5(10) . .
O4E Cl5 O3E 110.0(12) . .
O1E Cl5 O3E 107.6(11) . .
O2E Cl5 O3E 104.3(9) . .
O4F Cl6 O1F 114.5(11) . .
O4F Cl6 O3F 111.5(11) . .
O1F Cl6 O3F 108.6(9) . .
O4F Cl6 O2F 105.6(9) . .
O1F Cl6 O2F 110.1(10) . .
O3F Cl6 O2F 106.2(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 O18 2.326(10) .
Sm1 O14 2.346(9) .
Sm1 O17 2.415(10) .
Sm1 O16 2.423(10) .
Sm1 O15 2.463(11) .
Sm1 O13 2.482(10) .
Sm1 O12 2.542(10) .
Sm1 O11 2.554(9) .
O14 C1 1.252(16) .
C1 O27 1.266(16) .
C1 C2 1.505(17) .
C2 N1 1.486(15) .
C2 C5 1.51(2) .
N1 C3 1.47(3) .
C3 C4 1.58(4) .
C4 C5 1.40(4) .
O15 C6 1.270(17) .
C6 O31 1.206(16) .
C6 C7 1.518(15) .
C7 C10 1.46(3) .
C7 N2 1.512(18) .
N2 C8 1.43(3) .
C8 C9 1.54(3) .
C9 C10 1.41(4) .
O16 C11 1.251(16) .
C11 O24 1.222(16) .
C11 C12 1.525(16) .
C12 C15 1.518(17) .
C12 N3 1.558(14) .
N3 C13 1.36(3) .
C13 C14 1.47(3) .
C14 C15 1.50(2) .
O17 C16 1.240(18) .
C16 O28 1.258(17) 1_554
C16 C17 1.533(19) .
C17 C20 1.48(2) .
C17 N4 1.483(18) .
N4 C18 1.486(19) .
C18 C19 1.50(3) .
C19 C20 1.51(3) .
O18 C21 1.213(18) .
C21 O26 1.268(17) 1_554
C21 C22 1.53(2) .
C22 C25 1.50(2) .
C22 N5 1.506(17) .
N5 C23 1.491(18) .
C23 C24 1.55(2) .
C24 C25 1.47(2) .
Sm2 O24 2.323(11) .
Sm2 O26 2.360(10) .
Sm2 O28 2.386(10) .
Sm2 O27 2.430(10) .
Sm2 O21 2.447(11) .
Sm2 O22 2.448(11) .
Sm2 O23 2.451(10) .
Sm2 O25 2.528(10) .
O25 C26 1.267(15) .
C26 O32 1.236(15) .
C26 C27 1.507(18) .
C27 N6 1.508(18) .
C27 C30 1.57(2) .
N6 C28 1.47(2) .
C28 C29 1.39(3) .
C29 C30 1.51(3) .
O26 C21 1.268(17) 1_556
O28 C16 1.258(17) 1_556
Cl1 O3A 1.364(13) .
Cl1 O1A 1.422(12) .
Cl1 O2A 1.424(12) .
Cl1 O4A 1.441(11) .
Cl2 O1B 1.394(11) .
Cl2 O2B 1.415(10) .
Cl2 O4B 1.425(13) .
Cl2 O3B 1.431(11) .
Cl3 O4C 1.393(10) .
Cl3 O1C 1.398(11) .
Cl3 O3C 1.436(9) .
Cl3 O2C 1.440(11) .
Cl4 O2D 1.393(12) .
Cl4 O4D 1.396(10) .
Cl4 O1D 1.428(10) .
Cl4 O3D 1.444(10) .
Cl5 O4E 1.371(13) .
Cl5 O1E 1.399(13) .
Cl5 O2E 1.435(11) .
Cl5 O3E 1.441(12) .
Cl6 O4F 1.385(12) .
Cl6 O1F 1.388(11) .
Cl6 O3F 1.442(12) .
Cl6 O2F 1.446(12) .
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
O18 Sm1 O14 C1 61(5) . .
O17 Sm1 O14 C1 -73(5) . .
O16 Sm1 O14 C1 -155(5) . .
O15 Sm1 O14 C1 -15(5) . .
O13 Sm1 O14 C1 135(5) . .
O12 Sm1 O14 C1 134(5) . .
O11 Sm1 O14 C1 -89(5) . .
Sm1 O14 C1 O27 169(4) . .
Sm1 O14 C1 C2 -12(6) . .
O14 C1 C2 N1 173.3(13) . .
O27 C1 C2 N1 -7.6(17) . .
O14 C1 C2 C5 -69.0(18) . .
O27 C1 C2 C5 110.1(16) . .
C1 C2 N1 C3 129.2(16) . .
C5 C2 N1 C3 7(2) . .
C2 N1 C3 C4 4(2) . .
N1 C3 C4 C5 -15(3) . .
C3 C4 C5 C2 20(3) . .
N1 C2 C5 C4 -16(3) . .
C1 C2 C5 C4 -138(2) . .
O18 Sm1 O15 C6 170.9(16) . .
O14 Sm1 O15 C6 -94.8(16) . .
O17 Sm1 O15 C6 54.4(15) . .
O16 Sm1 O15 C6 -1.0(19) . .
O13 Sm1 O15 C6 110.2(15) . .
O12 Sm1 O15 C6 -143.9(14) . .
O11 Sm1 O15 C6 -20.4(15) . .
Sm1 O15 C6 O31 7(3) . .
Sm1 O15 C6 C7 -178.5(12) . .
O31 C6 C7 C10 96.5(19) . .
O15 C6 C7 C10 -78.5(18) . .
O31 C6 C7 N2 -19(2) . .
O15 C6 C7 N2 166.0(13) . .
C10 C7 N2 C8 -18(2) . .
C6 C7 N2 C8 106.4(17) . .
C7 N2 C8 C9 3(2) . .
N2 C8 C9 C10 13(3) . .
C8 C9 C10 C7 -25(3) . .
N2 C7 C10 C9 27(3) . .
C6 C7 C10 C9 -91(2) . .
O18 Sm1 O16 C11 109.8(13) . .
O14 Sm1 O16 C11 5.8(13) . .
O17 Sm1 O16 C11 -138.2(13) . .
O15 Sm1 O16 C11 -83.3(14) . .
O13 Sm1 O16 C11 146.2(13) . .
O12 Sm1 O16 C11 73.0(13) . .
O11 Sm1 O16 C11 -63.5(12) . .
Sm1 O16 C11 O24 -22(2) . .
Sm1 O16 C11 C12 157.6(9) . .
O24 C11 C12 C15 -52.8(17) . .
O16 C11 C12 C15 127.8(13) . .
O24 C11 C12 N3 -168.8(12) . .
O16 C11 C12 N3 11.8(16) . .
C15 C12 N3 C13 18.4(17) . .
C11 C12 N3 C13 143.5(15) . .
C12 N3 C13 C14 4(2) . .
N3 C13 C14 C15 -25(2) . .
C13 C14 C15 C12 34.8(18) . .
C11 C12 C15 C14 -153.6(12) . .
N3 C12 C15 C14 -33.3(14) . .
O18 Sm1 O17 C16 -3.0(12) . .
O14 Sm1 O17 C16 127.1(11) . .
O16 Sm1 O17 C16 -145.8(12) . .
O15 Sm1 O17 C16 66.6(11) . .
O13 Sm1 O17 C16 -71.2(11) . .
O12 Sm1 O17 C16 -95.2(12) . .
O11 Sm1 O17 C16 142.4(12) . .
Sm1 O17 C16 O28 8(2) . 1_554
Sm1 O17 C16 C17 -171.6(11) . .
O17 C16 C17 C20 102.1(17) . .
O28 C16 C17 C20 -78(2) 1_554 .
O17 C16 C17 N4 -17(2) . .
O28 C16 C17 N4 162.8(13) 1_554 .
C20 C17 N4 C18 8.5(17) . .
C16 C17 N4 C18 130.8(14) . .
C17 N4 C18 C19 11.5(18) . .
N4 C18 C19 C20 -27(2) . .
N4 C17 C20 C19 -25(2) . .
C16 C17 C20 C19 -145.0(16) . .
C18 C19 C20 C17 32(2) . .
O14 Sm1 O18 C21 161(4) . .
O17 Sm1 O18 C21 -46(4) . .
O16 Sm1 O18 C21 56(4) . .
O15 Sm1 O18 C21 -116(4) . .
O13 Sm1 O18 C21 20(4) . .
O12 Sm1 O18 C21 92(4) . .
O11 Sm1 O18 C21 -136(4) . .
Sm1 O18 C21 O26 46(5) . 1_554
Sm1 O18 C21 C22 -133(4) . .
O18 C21 C22 C25 155.3(14) . .
O26 C21 C22 C25 -24(2) 1_554 .
O18 C21 C22 N5 41.1(19) . .
O26 C21 C22 N5 -138.0(12) 1_554 .
C25 C22 N5 C23 -32.8(14) . .
C21 C22 N5 C23 90.3(15) . .
C22 N5 C23 C24 15.9(17) . .
N5 C23 C24 C25 7.5(19) . .
C23 C24 C25 C22 -28.1(18) . .
N5 C22 C25 C24 37.3(14) . .
C21 C22 C25 C24 -79.9(17) . .
O16 C11 O24 Sm2 81(5) . .
C12 C11 O24 Sm2 -99(5) . .
O26 Sm2 O24 C11 -169(5) . .
O28 Sm2 O24 C11 80(5) . .
O27 Sm2 O24 C11 -64(5) . .
O21 Sm2 O24 C11 -131(5) . .
O22 Sm2 O24 C11 5(5) . .
O23 Sm2 O24 C11 15(5) . .
O25 Sm2 O24 C11 150(5) . .
O24 Sm2 O25 C26 57.5(12) . .
O26 Sm2 O25 C26 -98.6(12) . .
O28 Sm2 O25 C26 158.2(13) . .
O27 Sm2 O25 C26 -45.7(15) . .
O21 Sm2 O25 C26 -20.8(12) . .
O22 Sm2 O25 C26 105.8(12) . .
O23 Sm2 O25 C26 -153.3(11) . .
Sm2 O25 C26 O32 21(2) . .
Sm2 O25 C26 C27 -157.3(10) . .
O32 C26 C27 N6 -20(2) . .
O25 C26 C27 N6 158.3(12) . .
O32 C26 C27 C30 93.9(16) . .
O25 C26 C27 C30 -87.7(16) . .
C26 C27 N6 C28 121.0(15) . .
C30 C27 N6 C28 3.5(18) . .
C27 N6 C28 C29 7(2) . .
N6 C28 C29 C30 -15(3) . .
C28 C29 C30 C27 17(3) . .
C26 C27 C30 C29 -130.0(18) . .
N6 C27 C30 C29 -12(2) . .
O24 Sm2 O26 C21 -120.7(14) . 1_556
O28 Sm2 O26 C21 -10.6(15) . 1_556
O27 Sm2 O26 C21 126.9(14) . 1_556
O21 Sm2 O26 C21 -158.9(15) . 1_556
O22 Sm2 O26 C21 69.4(16) . 1_556
O23 Sm2 O26 C21 56.5(14) . 1_556
O25 Sm2 O26 C21 -79.1(14) . 1_556
O14 C1 O27 Sm2 -15(2) . .
C2 C1 O27 Sm2 165.8(9) . .
O24 Sm2 O27 C1 7.3(13) . .
O26 Sm2 O27 C1 151.9(12) . .
O28 Sm2 O27 C1 -113.0(11) . .
O21 Sm2 O27 C1 76.5(11) . .
O22 Sm2 O27 C1 -57.6(11) . .
O23 Sm2 O27 C1 -134.5(12) . .
O25 Sm2 O27 C1 101.7(12) . .
O24 Sm2 O28 C16 -40(5) . 1_556
O26 Sm2 O28 C16 174(5) . 1_556
O27 Sm2 O28 C16 84(5) . 1_556
O21 Sm2 O28 C16 -113(5) . 1_556
O22 Sm2 O28 C16 29(5) . 1_556
O23 Sm2 O28 C16 105(5) . 1_556
O25 Sm2 O28 C16 -115(5) . 1_556
