#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:24:46 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179842 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/38/7013892.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_7013892
loop_
_publ_author_name
'Starynowicz, Przemysław'
_publ_section_title
;
 Two complexes of Sm(II) with crown ethers-electrochemical synthesis,
 structure and spectroscopy.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              825
_journal_page_last               832
_journal_paper_doi               10.1039/b316253b
_journal_year                    2004
_chemical_formula_sum            'C20 H40 Cl2 O18 Sm'
_chemical_formula_weight         789.77
_chemical_name_systematic
;
?
;
_space_group_IT_number           161
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  'P 3* -2n'
_symmetry_space_group_name_H-M   'R 3 c :R'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                108.35(6)
_cell_angle_beta                 108.35(6)
_cell_angle_gamma                108.35(6)
_cell_formula_units_Z            6
_cell_length_a                   17.903(9)
_cell_length_b                   17.903(9)
_cell_length_c                   17.903(9)
_cell_measurement_reflns_used    5313
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      3.5
_cell_volume                     4592(6)
_computing_cell_refinement       'Kuma KM4 software (1999)'
_computing_data_collection       'Kuma KM4 software (1999)'
_computing_data_reduction        'Kuma KM4 software (2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.747
_diffrn_measured_fraction_theta_max 0.747
_diffrn_measurement_device_type  'Kuma KM4 with a CCD counter'
_diffrn_measurement_method       'ω scan'
_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  0.0824
_diffrn_reflns_av_sigmaI/netI    0.1672
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19321
_diffrn_reflns_theta_full        28.46
_diffrn_reflns_theta_max         28.46
_diffrn_reflns_theta_min         3.53
_exptl_absorpt_coefficient_mu    2.169
_exptl_absorpt_correction_T_max  0.849
_exptl_absorpt_correction_T_min  0.665
_exptl_absorpt_correction_type   'analytical, from the crystal shape'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'flat needle'
_exptl_crystal_F_000             2400
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.836
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.117
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.04(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.931
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         3978
_refine_ls_number_restraints     59
_refine_ls_restrained_S_all      0.949
_refine_ls_R_factor_all          0.1009
_refine_ls_R_factor_gt           0.0548
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0200P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0726
_refine_ls_wR_factor_ref         0.0811
_reflns_number_gt                2899
_reflns_number_total             3978
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b316253b.txt
_cod_data_source_block           smc5nt
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0200P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0200P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4591(4)
_cod_original_sg_symbol_H-M      R3c
_cod_database_code               7013892
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'z, x, y'
'y, z, x'
'y+1/2, x+1/2, z+1/2'
'x+1/2, z+1/2, y+1/2'
'z+1/2, y+1/2, x+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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm Sm 0.03975(8) 0.89473(8) 0.29155(8) 0.02616(14) Uani 1 d . . .
Cl1 Cl -0.0196(2) 1.1773(2) 0.6713(2) 0.0419(9) Uani 1 d . . .
Cl2 Cl 0.3771(3) 1.0817(3) 0.2859(3) 0.0593(12) Uani 1 d . . .
O1 O 0.0355(6) 0.8755(7) 0.4368(6) 0.055(3) Uani 1 d . . .
O2 O -0.0448(6) 0.7284(6) 0.2755(7) 0.052(3) Uani 1 d . . .
O3 O -0.1288(6) 0.7834(8) 0.1667(6) 0.056(3) Uani 1 d D . .
O4A O -0.0487(12) 0.9885(13) 0.2451(12) 0.047(5) Uiso 0.50 d PD A 1
O4B O -0.0691(11) 0.9491(11) 0.2056(11) 0.035(5) Uiso 0.50 d PD A 2
O5 O -0.0295(6) 0.9775(6) 0.3863(7) 0.061(3) Uani 1 d D . .
O11A O 0.0315(10) 0.8980(10) 0.1367(10) 0.028(5) Uiso 0.50 d PD A 1
O11B O 0.0327(12) 0.8577(13) 0.1257(13) 0.053(6) Uiso 0.50 d PD A 2
O12 O 0.1485(6) 1.0341(6) 0.2857(6) 0.062(3) Uani 1 d D . .
O13 O 0.1842(7) 1.0336(7) 0.4450(8) 0.067(4) Uani 1 d . . .
O14 O 0.1854(6) 0.8767(6) 0.3677(6) 0.050(3) Uani 1 d D . .
O15A O 0.0609(11) 0.7716(12) 0.1810(11) 0.032(5) Uiso 0.50 d PD A 1
O15B O 0.0743(15) 0.7576(15) 0.2064(15) 0.053(6) Uiso 0.50 d PD A 2
O21A O -0.0860(11) 1.2107(11) 0.6793(10) 0.032(4) Uiso 0.50 d P . .
O21B O -0.0251(13) 1.2580(13) 0.7074(13) 0.057(6) Uiso 0.50 d P . .
O22 O -0.0571(6) 1.1021(6) 0.6841(6) 0.066(3) Uani 1 d . . .
O23A O -0.0186(12) 1.1584(10) 0.5941(11) 0.025(4) Uiso 0.50 d P . .
O23B O -0.0676(15) 1.1469(13) 0.5706(13) 0.058(6) Uiso 0.50 d P . .
O24A O 0.0672(9) 1.2321(9) 0.7468(10) 0.029(4) Uiso 0.50 d P . .
O24B O 0.066(2) 1.190(2) 0.678(2) 0.146(11) Uiso 0.50 d P . .
O31 O 0.3223(8) 1.1094(11) 0.2421(11) 0.154(7) Uani 1 d . . .
O32 O 0.4017(7) 1.1079(7) 0.3759(7) 0.077(3) Uani 1 d . . .
O33 O 0.4552(6) 1.1030(7) 0.2747(6) 0.066(3) Uani 1 d . . .
O34 O 0.3233(7) 0.9803(9) 0.2407(9) 0.115(5) Uani 1 d . . .
C1 C 0.0239(9) 0.7886(11) 0.4308(10) 0.059(5) Uani 1 d . . .
H1A H 0.0173 0.7836 0.4811 0.071 Uiso 1 calc R . .
H1B H 0.0747 0.7803 0.4302 0.071 Uiso 1 calc R . .
C2 C -0.0603(9) 0.7191(9) 0.3440(9) 0.053(4) Uani 1 d . . .
H2A H -0.0728 0.6600 0.3374 0.064 Uiso 1 calc R . .
H2B H -0.1107 0.7288 0.3439 0.064 Uiso 1 calc R . .
C3 C -0.1173(12) 0.6674(11) 0.1898(11) 0.094(8) Uani 1 d . . .
H3A H -0.1483 0.6120 0.1896 0.113 Uiso 1 calc R . .
H3B H -0.0953 0.6553 0.1466 0.113 Uiso 1 calc R . .
C4 C -0.1791(10) 0.7038(11) 0.1651(11) 0.062(5) Uani 1 d U . .
H4A H -0.2281 0.6627 0.1065 0.074 Uiso 1 calc R . .
H4B H -0.2026 0.7154 0.2071 0.074 Uiso 1 calc R . .
C5A C -0.1699(19) 0.8369(18) 0.147(2) 0.075(13) Uiso 0.50 d PD A 1
H5A H -0.2021 0.8417 0.1816 0.090 Uiso 0.50 calc PR A 1
H5B H -0.2141 0.8021 0.0855 0.090 Uiso 0.50 calc PR A 1
C5B C -0.1953(12) 0.7984(17) 0.1162(17) 0.024(6) Uiso 0.50 d PD A 2
H5C H -0.2329 0.8071 0.1434 0.029 Uiso 0.50 calc PR A 2
H5D H -0.2314 0.7509 0.0560 0.029 Uiso 0.50 calc PR A 2
C6A C -0.1213(16) 0.9283(16) 0.1594(15) 0.060(9) Uiso 0.50 d PD A 1
H6A H -0.0996 0.9243 0.1158 0.072 Uiso 0.50 calc PR A 1
H6B H -0.1629 0.9523 0.1478 0.072 Uiso 0.50 calc PR A 1
C6B C -0.1373(14) 0.8815(14) 0.1202(13) 0.041(7) Uiso 0.50 d PD A 2
H6C H -0.1100 0.8666 0.0826 0.049 Uiso 0.50 calc PR A 2
H6D H -0.1745 0.9056 0.0953 0.049 Uiso 0.50 calc PR A 2
C7A C -0.0719(12) 1.0421(12) 0.3019(11) 0.013(5) Uiso 0.50 d PD A 1
H7A H -0.1342 1.0106 0.2855 0.016 Uiso 0.50 calc PR A 1
H7B H -0.0615 1.0962 0.2965 0.016 Uiso 0.50 calc PR A 1
C7B C -0.1007(15) 0.9958(16) 0.2576(12) 0.036(7) Uiso 0.50 d PD A 2
H7C H -0.1592 0.9547 0.2443 0.043 Uiso 0.50 calc PR A 2
H7D H -0.1067 1.0407 0.2406 0.043 Uiso 0.50 calc PR A 2
C8A C -0.016(2) 1.0634(10) 0.3949(14) 0.051(9) Uiso 0.50 d PD A 1
H8A H 0.0456 1.1022 0.4155 0.062 Uiso 0.50 calc PR A 1
H8B H -0.0366 1.0906 0.4348 0.062 Uiso 0.50 calc PR A 1
C8B C -0.043(2) 1.0391(13) 0.3549(15) 0.047(8) Uiso 0.50 d PD A 2
H8C H 0.0141 1.0839 0.3693 0.057 Uiso 0.50 calc PR A 2
H8D H -0.0695 1.0685 0.3853 0.057 Uiso 0.50 calc PR A 2
C9 C 0.0037(10) 0.9944(11) 0.4775(10) 0.066(5) Uani 1 d U . .
H9A H -0.0287 1.0179 0.5040 0.079 Uiso 1 calc R . .
H9B H 0.0659 1.0375 0.5107 0.079 Uiso 1 calc R . .
C10 C -0.0078(10) 0.9080(10) 0.4801(9) 0.057(4) Uani 1 d . . .
H10A H 0.0176 0.9179 0.5410 0.069 Uiso 1 calc R . .
H10B H -0.0702 0.8662 0.4507 0.069 Uiso 1 calc R . .
C11B C 0.098(2) 0.9341(12) 0.1336(15) 0.092(15) Uiso 0.50 d PD A 2
H11C H 0.0761 0.9328 0.0761 0.110 Uiso 0.50 calc PR A 2
H11D H 0.1501 0.9256 0.1431 0.110 Uiso 0.50 calc PR A 2
C11A C 0.0942(13) 0.9692(10) 0.1348(10) 0.027(6) Uiso 0.50 d PD A 1
H11A H 0.0674 0.9728 0.0806 0.032 Uiso 0.50 calc PR A 1
H11B H 0.1448 0.9593 0.1366 0.032 Uiso 0.50 calc PR A 1
C12A C 0.123(2) 1.0533(13) 0.2132(9) 0.036(8) Uiso 0.50 d PD A 1
H12A H 0.1728 1.1018 0.2197 0.043 Uiso 0.50 calc PR A 1
H12B H 0.0751 1.0687 0.2080 0.043 Uiso 0.50 calc PR A 1
C12B C 0.128(3) 1.0269(17) 0.2009(11) 0.11(2) Uiso 0.50 d PD A 2
H12C H 0.1804 1.0670 0.2022 0.137 Uiso 0.50 calc PR A 2
H12D H 0.0822 1.0445 0.1833 0.137 Uiso 0.50 calc PR A 2
C13 C 0.1969(10) 1.1163(10) 0.3660(9) 0.065(5) Uani 1 d DU . .
H13A H 0.2387 1.1608 0.3597 0.078 Uiso 1 calc R . .
H13B H 0.1565 1.1374 0.3788 0.078 Uiso 1 calc R . .
C14 C 0.2426(15) 1.1009(12) 0.4356(13) 0.114(8) Uani 1 d . . .
H14A H 0.2746 1.1554 0.4907 0.137 Uiso 1 calc R . .
H14B H 0.2855 1.0837 0.4238 0.137 Uiso 1 calc R . .
C15 C 0.2339(13) 0.9969(15) 0.4950(12) 0.105(8) Uani 1 d . . .
H15A H 0.2855 1.0455 0.5487 0.126 Uiso 1 calc R . .
H15B H 0.1962 0.9611 0.5121 0.126 Uiso 1 calc R . .
C16 C 0.2614(11) 0.9444(14) 0.4430(11) 0.083(7) Uani 1 d . . .
H16A H 0.3009 0.9799 0.4271 0.099 Uiso 1 calc R . .
H16B H 0.2923 0.9203 0.4758 0.099 Uiso 1 calc R . .
C17A C 0.1997(19) 0.814(3) 0.309(3) 0.08(3) Uiso 0.50 d PD A 1
H17A H 0.2282 0.7877 0.3403 0.094 Uiso 0.50 calc PR A 1
H17B H 0.2394 0.8449 0.2902 0.094 Uiso 0.50 calc PR A 1
C17B C 0.210(2) 0.824(2) 0.312(3) 0.06(3) Uiso 0.50 d PD A 2
H17C H 0.2619 0.8210 0.3476 0.071 Uiso 0.50 calc PR A 2
H17D H 0.2251 0.8497 0.2751 0.071 Uiso 0.50 calc PR A 2
C18B C 0.134(3) 0.7336(18) 0.256(2) 0.13(2) Uiso 0.50 d PD A 2
H18C H 0.1469 0.6927 0.2182 0.159 Uiso 0.50 calc PR A 2
H18D H 0.1121 0.7091 0.2903 0.159 Uiso 0.50 calc PR A 2
C18A C 0.116(2) 0.7428(15) 0.2292(14) 0.053(9) Uiso 0.50 d PD A 1
H18A H 0.1310 0.7066 0.1893 0.064 Uiso 0.50 calc PR A 1
H18B H 0.0819 0.7053 0.2477 0.064 Uiso 0.50 calc PR A 1
C19A C 0.0652(15) 0.7738(15) 0.1037(13) 0.014(5) Uiso 0.50 d PD A 1
H19A H 0.0446 0.7144 0.0587 0.017 Uiso 0.50 calc PR A 1
H19B H 0.1256 0.8101 0.1175 0.017 Uiso 0.50 calc PR A 1
C19B C 0.080(2) 0.745(2) 0.1257(17) 0.075(11) Uiso 0.50 d PD A 2
H19C H 0.0624 0.6835 0.0905 0.090 Uiso 0.50 calc PR A 2
H19D H 0.1403 0.7802 0.1390 0.090 Uiso 0.50 calc PR A 2
C20B C 0.0206(16) 0.7730(12) 0.0748(15) 0.039(7) Uiso 0.50 d PD A 2
H20C H 0.0315 0.7726 0.0249 0.047 Uiso 0.50 calc PR A 2
H20D H -0.0405 0.7303 0.0514 0.047 Uiso 0.50 calc PR A 2
C20A C 0.0069(13) 0.8124(10) 0.0718(12) 0.025(5) Uiso 0.50 d PD A 1
H20A H 0.0090 0.8162 0.0196 0.029 Uiso 0.50 calc PR A 1
H20B H -0.0538 0.7730 0.0546 0.029 Uiso 0.50 calc PR A 1
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'
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
_geom_angle_publ_flag
O15A Sm O3 78.7(5) . . no
O15A Sm O12 96.3(4) . . no
O3 Sm O12 124.1(3) . . no
O15A Sm O14 65.1(4) . . no
O3 Sm O14 135.4(3) . . no
O12 Sm O14 86.5(3) . . no
O15A Sm O4B 112.7(5) . . no
O3 Sm O4B 57.1(4) . . no
O12 Sm O4B 75.4(4) . . no
O14 Sm O4B 161.5(4) . . no
O15A Sm O5 162.7(4) . . no
O3 Sm O5 86.3(3) . . no
O12 Sm O5 99.3(3) . . no
O14 Sm O5 123.2(3) . . no
O4B Sm O5 64.7(4) . . no
O15A Sm O1 115.7(4) . . no
O3 Sm O1 101.4(3) . . no
O12 Sm O1 129.0(3) . . no
O14 Sm O1 74.1(3) . . no
O4B Sm O1 120.5(4) . . no
O5 Sm O1 58.6(3) . . no
O15A Sm O11A 61.3(5) . . no
O3 Sm O11A 73.9(4) . . no
O12 Sm O11A 56.4(4) . . no
O14 Sm O11A 107.3(4) . . no
O4B Sm O11A 59.4(5) . . no
O5 Sm O11A 122.8(4) . . no
O1 Sm O11A 174.6(4) . . no
O15A Sm O2 66.9(4) . . no
O3 Sm O2 59.6(3) . . no
O12 Sm O2 162.5(3) . . no
O14 Sm O2 81.9(3) . . no
O4B Sm O2 114.8(4) . . no
O5 Sm O2 98.0(3) . . no
O1 Sm O2 59.9(3) . . no
O11A Sm O2 114.9(4) . . no
O15A Sm O13 120.1(4) . . no
O3 Sm O13 161.1(3) . . no
O12 Sm O13 59.9(3) . . no
O14 Sm O13 59.8(3) . . no
O4B Sm O13 112.1(5) . . no
O5 Sm O13 74.7(3) . . no
O1 Sm O13 69.6(3) . . no
O11A Sm O13 115.7(4) . . no
O2 Sm O13 123.2(4) . . no
O15A Sm O4A 125.9(5) . . no
O3 Sm O4A 69.3(5) . . no
O12 Sm O4A 69.9(4) . . no
O14 Sm O4A 154.3(4) . . no
O4B Sm O4A 14.6(4) . . no
O5 Sm O4A 54.3(4) . . no
O1 Sm O4A 112.6(4) . . no
O11A Sm O4A 68.5(5) . . no
O2 Sm O4A 123.3(5) . . no
O13 Sm O4A 98.2(5) . . no
O15A Sm O11B 47.0(6) . . no
O3 Sm O11B 71.4(4) . . no
O12 Sm O11B 66.1(5) . . no
O14 Sm O11B 98.8(4) . . no
O4B Sm O11B 70.6(5) . . no
O5 Sm O11B 135.3(4) . . no
O1 Sm O11B 161.6(5) . . no
O11A Sm O11B 14.4(4) . . no
O2 Sm O11B 102.7(5) . . no
O13 Sm O11B 122.1(5) . . no
O4A Sm O11B 81.3(5) . . no
O23A Cl1 O22 114.7(8) . . no
O23A Cl1 O21B 113.3(10) . . no
O22 Cl1 O21B 124.4(10) . . no
O23A Cl1 O24B 67.7(14) . . no
O22 Cl1 O24B 108.6(13) . . no
O21B Cl1 O24B 114.3(16) . . no
O23A Cl1 O24A 113.9(10) . . no
O22 Cl1 O24A 104.4(7) . . no
O21B Cl1 O24A 79.7(10) . . no
O24B Cl1 O24A 49.8(12) . . no
O23A Cl1 O21A 113.3(9) . . no
O22 Cl1 O21A 95.8(8) . . no
O21B Cl1 O21A 38.8(8) . . no
O24B Cl1 O21A 152.7(14) . . no
O24A Cl1 O21A 113.1(9) . . no
O23A Cl1 O23B 29.6(8) . . no
O22 Cl1 O23B 106.4(8) . . no
O21B Cl1 O23B 101.5(11) . . no
O24B Cl1 O23B 97.4(16) . . no
O24A Cl1 O23B 141.0(10) . . no
O21A Cl1 O23B 86.9(10) . . no
O31 Cl2 O32 118.4(9) . . no
O31 Cl2 O33 111.5(7) . . no
O32 Cl2 O33 108.5(6) . . no
O31 Cl2 O34 104.8(10) . . no
O32 Cl2 O34 104.7(7) . . no
O33 Cl2 O34 108.2(7) . . no
C10 O1 C1 111.5(10) . . no
C10 O1 Sm 122.8(9) . . no
C1 O1 Sm 114.1(8) . . no
C2 O2 C3 113.7(11) . . no
C2 O2 Sm 120.2(8) . . no
C3 O2 Sm 113.0(10) . . no
C5B O3 C4 101.9(13) . . no
C5B O3 C5A 25.4(16) . . no
C4 O3 C5A 119.6(16) . . no
C5B O3 Sm 131.5(12) . . no
C4 O3 Sm 122.2(9) . . no
C5A O3 Sm 107.2(15) . . no
C6A O4A C7A 112.5(19) . . no
C6A O4A Sm 106.1(15) . . no
C7A O4A Sm 124.3(12) . . no
C6B O4B C7B 113.2(19) . . no
C6B O4B Sm 113.5(14) . . no
C7B O4B Sm 114.2(11) . . no
C8A O5 C8B 25.1(10) . . no
C8A O5 C9 101.5(12) . . no
C8B O5 C9 125.4(14) . . no
C8A O5 Sm 116.9(14) . . no
C8B O5 Sm 106.2(13) . . no
C9 O5 Sm 115.8(8) . . no
C20A O11A C11A 114.3(12) . . no
C20A O11A Sm 110.6(11) . . no
C11A O11A Sm 122.9(10) . . no
C20B O11B C11B 120.2(15) . . no
C20B O11B Sm 117.2(14) . . no
C11B O11B Sm 108.0(13) . . no
C12B O12 C12A 20.6(17) . . no
C12B O12 C13 124.7(13) . . no
C12A O12 C13 108.0(11) . . no
C12B O12 Sm 115.2(16) . . no
C12A O12 Sm 122.7(12) . . no
C13 O12 Sm 116.0(8) . . no
C14 O13 C15 110.7(16) . . no
C14 O13 Sm 116.7(11) . . no
C15 O13 Sm 108.8(9) . . no
C16 O14 C17A 114.8(16) . . no
C16 O14 C17B 108.5(19) . . no
C17A O14 C17B 8(3) . . no
C16 O14 Sm 123.4(10) . . no
C17A O14 Sm 116(2) . . no
C17B O14 Sm 119(2) . . no
C19A O15A C18A 118.3(19) . . no
C19A O15A Sm 121.8(12) . . no
C18A O15A Sm 110.4(13) . . no
C18B O15B C19B 109(3) . . no
C18B O15B Sm 121.4(16) . . no
C19B O15B Sm 120.2(19) . . no
O21B O21A Cl1 66.2(15) . . no
O21A O21B Cl1 75.0(16) . . no
O23B O23A Cl1 92(2) . . no
O23B O23A O24B 152(3) . . no
Cl1 O23A O24B 59.8(15) . . no
O23A O23B Cl1 58.6(19) . . no
O24B O24A Cl1 65.0(17) . . no
O24A O24B Cl1 65.2(18) . . no
O24A O24B O23A 114(3) . . no
Cl1 O24B O23A 52.5(13) . . no
O1 C1 C2 106.5(10) . . no
O2 C2 C1 107.0(11) . . no
O2 C3 C4 110.5(14) . . no
O3 C4 C3 105.5(13) . . no
O3 C5A C6A 125(2) . . no
O3 C5B C6B 98.4(16) . . no
O4A C6A C5A 115(2) . . no
O4B C6B C5B 116(2) . . no
O4A C7A C8A 108.2(15) . . no
O4B C7B C8B 114.3(19) . . no
O5 C8A C7A 101.7(13) . . no
O5 C8B C7B 112.8(15) . . no
O5 C9 C10 108.3(11) . . no
O1 C10 C9 107.0(11) . . no
O11B C11B C12B 124(2) . . no
O11A C11A C12A 108.6(15) . . no
O12 C12A C11A 103.8(13) . . no
O12 C12B C11B 112.0(16) . . no
C14 C13 O12 107.9(13) . . no
C13 C14 O13 112.1(19) . . no
C16 C15 O13 111.4(16) . . no
O14 C16 C15 106.8(14) . . no
O14 C17A C18A 112.6(17) . . no
O14 C17B C18B 107.5(16) . . no
O15B C18B C17B 97(3) . . no
O15A C18A C17A 116(3) . . no
O15A C19A C20A 106.5(16) . . no
O15B C19B C20B 110(2) . . no
O11B C20B C19B 113(2) . . no
O11A C20A C19A 113.0(16) . . no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm O15A 2.678(16) . yes
Sm O3 2.689(12) . yes
Sm O12 2.694(10) . yes
Sm O14 2.707(9) . yes
Sm O4B 2.714(18) . yes
Sm O5 2.740(9) . yes
Sm O1 2.749(9) . yes
Sm O11A 2.750(15) . yes
Sm O2 2.754(9) . yes
Sm O13 2.755(13) . yes
Sm O4A 2.781(18) . yes
Sm O11B 2.783(19) . yes
Sm O15B 2.82(2) . yes
Cl1 O23A 1.323(16) . no
Cl1 O22 1.428(9) . no
Cl1 O21B 1.434(19) . no
Cl1 O24B 1.44(3) . no
Cl1 O24A 1.445(15) . no
Cl1 O21A 1.513(16) . no
Cl1 O23B 1.55(2) . no
Cl2 O31 1.375(11) . no
Cl2 O32 1.399(10) . no
Cl2 O33 1.424(9) . no
Cl2 O34 1.537(14) . no
O1 C10 1.386(15) . no
O1 C1 1.466(16) . no
O2 C2 1.387(14) . no
O2 C3 1.425(17) . no
O3 C5B 1.409(11) . no
O3 C4 1.412(17) . no
O3 C5A 1.440(11) . no
O4A C6A 1.424(12) . no
O4A C7A 1.424(11) . no
O4B C6B 1.421(12) . no
O4B C7B 1.423(11) . no
O5 C8A 1.429(11) . no
O5 C8B 1.436(11) . no
O5 C9 1.441(16) . no
O11A C20A 1.424(11) . no
O11A C11A 1.427(10) . no
O11B C20B 1.405(11) . no
O11B C11B 1.418(11) . no
O12 C12B 1.398(11) . no
O12 C12A 1.422(11) . no
O12 C13 1.436(14) . no
O13 C14 1.42(2) . no
O13 C15 1.50(2) . no
O14 C16 1.384(18) . no
O14 C17A 1.426(11) . no
O14 C17B 1.429(11) . no
O15A C19A 1.422(11) . no
O15A C18A 1.431(11) . no
O15B C18B 1.423(12) . no
O15B C19B 1.431(11) . no
O21A O21B 0.98(2) . no
O23A O23B 0.77(2) . no
O23A O24B 1.54(3) . no
O24A O24B 1.22(3) . no
C1 C2 1.537(18) . no
C3 C4 1.47(2) . no
C5A C6A 1.496(15) . no
C5B C6B 1.487(15) . no
C7A C8A 1.493(15) . no
C7B C8B 1.487(15) . no
C9 C10 1.51(2) . no
C11B C12B 1.504(15) . no
C11A C12A 1.491(15) . no
C13 C14 1.42(2) . no
C15 C16 1.42(2) . no
C17A C18A 1.487(16) . no
C17B C18B 1.492(16) . no
C19A C20A 1.490(15) . no
C19B C20B 1.484(15) . no
