#------------------------------------------------------------------------------
#$Date: 2016-10-11 09:30:10 +0300 (Tue, 11 Oct 2016) $
#$Revision: 187257 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/67/7226774.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_7226774
loop_
_publ_author_name
'Lin, Shuang-Yan'
'Wang, Chunlai'
'Xu, Zhikun'
_publ_section_title
;
 Syntheses, Structures and Magnetic Properties of Symmetrical Schiff-base
 Supported Dinuclear Ln(III) Compounds
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA16669E
_journal_year                    2016
_chemical_formula_sum            'C68 H66 N4 O18 Sm2'
_chemical_formula_weight         1527.95
_chemical_name_systematic        1
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_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
_audit_update_record
;
2016-06-28 deposited with the CCDC.
2016-10-10 downloaded from the CCDC.
;
_cell_angle_alpha                94.2910(10)
_cell_angle_beta                 112.9100(10)
_cell_angle_gamma                97.5240(10)
_cell_formula_units_Z            1
_cell_length_a                   11.1124(5)
_cell_length_b                   11.4404(5)
_cell_length_c                   13.6416(7)
_cell_measurement_reflns_used    5561
_cell_measurement_temperature    185(2)
_cell_measurement_theta_max      26.03
_cell_measurement_theta_min      2.27
_cell_volume                     1568.61(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      185(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0244
_diffrn_reflns_av_sigmaI/netI    0.0542
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8721
_diffrn_reflns_theta_full        26.03
_diffrn_reflns_theta_max         26.03
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    1.931
_exptl_absorpt_correction_T_max  0.7738
_exptl_absorpt_correction_T_min  0.7105
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             770
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.766
_refine_diff_density_min         -0.931
_refine_diff_density_rms         0.117
_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     417
_refine_ls_number_reflns         6099
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0338
_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)+(0.0314P)²+1.3892P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0721
_refine_ls_wR_factor_ref         0.0765
_reflns_number_gt                5271
_reflns_number_total             6099
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ra16669e2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 
;
_cod_original_cell_volume        1568.60(13)
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7226774
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Sm1 Sm 0.597989(19) 0.176290(18) 0.416445(17) 0.01452(7) Uani 1 1 d .
N1 N 0.6305(3) 0.3606(3) 0.5480(3) 0.0176(7) Uani 1 1 d .
N2 N 1.0098(3) 0.1872(3) 0.4512(3) 0.0201(7) Uani 1 1 d .
O1 O 0.8166(2) 0.2706(2) 0.4793(2) 0.0173(6) Uani 1 1 d .
H1 H 0.8588 0.2330 0.4402 0.021 Uiso 1 1 calc R
O2 O 0.4298(3) 0.1691(2) 0.5078(2) 0.0190(6) Uani 1 1 d .
H2 H 0.3542 0.1079 0.4854 0.023 Uiso 1 1 calc R
O3 O 1.1412(4) 0.2289(3) 0.3030(4) 0.0516(11) Uani 1 1 d .
H3 H 1.2154 0.2140 0.3083 0.077 Uiso 1 1 calc R
O4 O 0.7294(3) 0.0227(2) 0.3833(2) 0.0228(6) Uani 1 1 d .
O5 O 0.6040(3) 0.1020(2) 0.2443(2) 0.0207(6) Uani 1 1 d .
O8 O 0.4536(3) -0.0093(2) 0.3634(2) 0.0182(6) Uani 1 1 d .
O6 O 0.5782(3) 0.3525(2) 0.3158(2) 0.0222(6) Uani 1 1 d .
O7 O 0.3902(3) 0.2383(2) 0.2909(2) 0.0205(6) Uani 1 1 d .
O9 O 0.3022(3) -0.1061(2) 0.4117(2) 0.0200(6) Uani 1 1 d .
C1 C 0.9021(4) 0.3565(3) 0.5488(3) 0.0172(8) Uani 1 1 d .
C2 C 0.8684(4) 0.4382(3) 0.6127(3) 0.0168(8) Uani 1 1 d .
C3 C 0.9666(4) 0.5271(3) 0.6858(3) 0.0205(9) Uani 1 1 d .
H3A H 0.9418 0.5799 0.7289 0.025 Uiso 1 1 calc R
C4 C 1.1004(4) 0.5439(4) 0.7001(3) 0.0202(9) Uani 1 1 d .
C5 C 1.1319(4) 0.4652(4) 0.6371(3) 0.0192(9) Uani 1 1 d .
H5 H 1.2210 0.4746 0.6433 0.023 Uiso 1 1 calc R
C6 C 1.0385(4) 0.3710(3) 0.5635(3) 0.0171(8) Uani 1 1 d .
C7 C 0.7343(4) 0.4354(3) 0.6071(3) 0.0194(9) Uani 1 1 d .
H7 H 0.7230 0.4961 0.6525 0.023 Uiso 1 1 calc R
C8 C 0.5070(4) 0.3747(4) 0.5599(3) 0.0197(9) Uani 1 1 d .
H8A H 0.4397 0.3891 0.4909 0.024 Uiso 1 1 calc R
H8B H 0.5238 0.4434 0.6149 0.024 Uiso 1 1 calc R
C9 C 0.4580(4) 0.2622(4) 0.5933(3) 0.0216(9) Uani 1 1 d .
H9A H 0.5266 0.2455 0.6606 0.026 Uiso 1 1 calc R
H9B H 0.3770 0.2697 0.6055 0.026 Uiso 1 1 calc R
C10 C 1.1998(4) 0.6417(4) 0.7824(4) 0.0281(10) Uani 1 1 d .
H10A H 1.2656 0.6068 0.8382 0.042 Uiso 1 1 calc R
H10B H 1.1542 0.6891 0.8151 0.042 Uiso 1 1 calc R
H10C H 1.2444 0.6928 0.7478 0.042 Uiso 1 1 calc R
C11 C 1.0828(4) 0.2856(4) 0.5095(3) 0.0195(9) Uani 1 1 d .
H11 H 1.1722 0.3021 0.5168 0.023 Uiso 1 1 calc R
C12 C 1.0618(4) 0.0975(4) 0.4028(4) 0.0245(10) Uani 1 1 d .
H12A H 1.0093 0.0178 0.3951 0.029 Uiso 1 1 calc R
H12B H 1.1548 0.0963 0.4515 0.029 Uiso 1 1 calc R
C13 C 1.0567(5) 0.1219(4) 0.2949(4) 0.0351(12) Uani 1 1 d .
H13A H 1.0834 0.0551 0.2623 0.042 Uiso 1 1 calc R
H13B H 0.9645 0.1272 0.2471 0.042 Uiso 1 1 calc R
C14 C 0.6726(4) -0.0796(3) 0.2084(3) 0.0191(9) Uani 1 1 d .
C15 C 0.7537(4) -0.1636(4) 0.2462(3) 0.0218(9) Uani 1 1 d .
H15 H 0.8096 -0.1567 0.3204 0.026 Uiso 1 1 calc R
C16 C 0.7527(5) -0.2571(4) 0.1755(4) 0.0304(11) Uani 1 1 d .
H16 H 0.8087 -0.3138 0.2016 0.037 Uiso 1 1 calc R
C17 C 0.6722(5) -0.2694(4) 0.0679(4) 0.0307(11) Uani 1 1 d .
H17 H 0.6722 -0.3342 0.0201 0.037 Uiso 1 1 calc R
C18 C 0.5914(5) -0.1869(4) 0.0300(4) 0.0329(11) Uani 1 1 d .
H18 H 0.5354 -0.1947 -0.0442 0.039 Uiso 1 1 calc R
C19 C 0.5916(4) -0.0925(4) 0.0999(4) 0.0271(10) Uani 1 1 d .
H19 H 0.5356 -0.0360 0.0731 0.033 Uiso 1 1 calc R
C20 C 0.6693(4) 0.0206(3) 0.2826(3) 0.0178(8) Uani 1 1 d .
C21 C 0.2429(4) -0.0943(3) 0.2261(3) 0.0191(9) Uani 1 1 d .
C22 C 0.2753(4) -0.0454(4) 0.1476(4) 0.0279(10) Uani 1 1 d .
H22 H 0.3586 0.0044 0.1666 0.033 Uiso 1 1 calc R
C23 C 0.1848(5) -0.0696(5) 0.0410(4) 0.0405(13) Uani 1 1 d .
H23 H 0.2063 -0.0360 -0.0130 0.049 Uiso 1 1 calc R
C24 C 0.0647(5) -0.1420(5) 0.0133(4) 0.0408(13) Uani 1 1 d .
H24 H 0.0035 -0.1585 -0.0598 0.049 Uiso 1 1 calc R
C25 C 0.0323(4) -0.1910(5) 0.0914(4) 0.0373(12) Uani 1 1 d .
H25 H -0.0512 -0.2407 0.0720 0.045 Uiso 1 1 calc R
C26 C 0.1214(4) -0.1675(4) 0.1972(4) 0.0255(10) Uani 1 1 d .
H26 H 0.0994 -0.2018 0.2507 0.031 Uiso 1 1 calc R
C27 C 0.3387(4) -0.0675(3) 0.3421(3) 0.0148(8) Uani 1 1 d .
C28 C 0.3797(4) 0.4063(3) 0.1953(3) 0.0162(8) Uani 1 1 d .
C29 C 0.2421(4) 0.3852(4) 0.1482(3) 0.0216(9) Uani 1 1 d .
H29 H 0.1941 0.3157 0.1587 0.026 Uiso 1 1 calc R
C30 C 0.1747(5) 0.4646(4) 0.0863(4) 0.0342(11) Uani 1 1 d .
H30 H 0.0804 0.4492 0.0545 0.041 Uiso 1 1 calc R
C31 C 0.2419(5) 0.5653(4) 0.0702(4) 0.0359(12) Uani 1 1 d .
H31 H 0.1945 0.6208 0.0295 0.043 Uiso 1 1 calc R
C32 C 0.3804(5) 0.5859(4) 0.1137(4) 0.0330(11) Uani 1 1 d .
H32 H 0.4277 0.6540 0.1005 0.040 Uiso 1 1 calc R
C33 C 0.4480(4) 0.5069(4) 0.1758(4) 0.0254(10) Uani 1 1 d .
H33 H 0.5423 0.5210 0.2057 0.030 Uiso 1 1 calc R
C34 C 0.4539(4) 0.3268(3) 0.2707(3) 0.0169(8) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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 Sm1 O8 145.26(9) . .
O1 Sm1 O9 77.51(9) . 2_656
O8 Sm1 O9 85.25(9) . 2_656
O1 Sm1 O5 90.65(9) . .
O8 Sm1 O5 76.38(9) . .
O9 Sm1 O5 127.79(9) 2_656 .
O1 Sm1 O6 78.01(9) . .
O8 Sm1 O6 127.40(9) . .
O9 Sm1 O6 146.08(9) 2_656 .
O5 Sm1 O6 75.44(9) . .
O1 Sm1 O7 129.94(9) . .
O8 Sm1 O7 80.39(9) . .
O9 Sm1 O7 143.29(9) 2_656 .
O5 Sm1 O7 81.17(9) . .
O6 Sm1 O7 52.07(8) . .
O1 Sm1 O4 73.18(9) . .
O8 Sm1 O4 73.44(9) . .
O9 Sm1 O4 75.71(9) 2_656 .
O5 Sm1 O4 52.33(9) . .
O6 Sm1 O4 118.51(9) . .
O7 Sm1 O4 130.42(9) . .
O1 Sm1 N1 71.53(10) . .
O8 Sm1 N1 134.00(10) . .
O9 Sm1 N1 78.05(10) 2_656 .
O5 Sm1 N1 145.51(10) . .
O6 Sm1 N1 72.13(10) . .
O7 Sm1 N1 88.02(10) . .
O4 Sm1 N1 139.61(9) . .
O1 Sm1 O2 130.37(9) . .
O8 Sm1 O2 69.35(9) . .
O9 Sm1 O2 71.70(8) 2_656 .
O5 Sm1 O2 138.97(9) . .
O6 Sm1 O2 108.33(8) . .
O7 Sm1 O2 71.63(9) . .
O4 Sm1 O2 131.75(9) . .
N1 Sm1 O2 64.74(9) . .
O1 Sm1 C20 84.64(10) . .
O8 Sm1 C20 69.36(10) . .
O9 Sm1 C20 101.37(10) 2_656 .
O5 Sm1 C20 26.44(10) . .
O6 Sm1 C20 99.33(10) . .
O7 Sm1 C20 104.76(10) . .
O4 Sm1 C20 26.40(10) . .
N1 Sm1 C20 155.80(11) . .
O2 Sm1 C20 138.56(9) . .
O1 Sm1 C34 103.88(10) . .
O8 Sm1 C34 104.07(10) . .
O9 Sm1 C34 155.83(10) 2_656 .
O5 Sm1 C34 76.35(10) . .
O6 Sm1 C34 25.89(9) . .
O7 Sm1 C34 26.19(9) . .
O4 Sm1 C34 128.15(10) . .
N1 Sm1 C34 79.58(10) . .
O2 Sm1 C34 90.52(9) . .
C20 Sm1 C34 102.79(11) . .
C7 N1 C8 116.9(3) . .
C7 N1 Sm1 131.2(3) . .
C8 N1 Sm1 111.8(2) . .
C11 N2 C12 123.0(3) . .
C1 O1 Sm1 142.5(2) . .
C1 O1 H1 108.7 . .
Sm1 O1 H1 108.7 . .
C9 O2 Sm1 116.2(2) . .
C9 O2 H2 121.9 . .
Sm1 O2 H2 121.9 . .
C13 O3 H3 109.5 . .
C20 O4 Sm1 90.4(2) . .
C20 O5 Sm1 94.0(2) . .
C27 O8 Sm1 148.2(2) . .
C34 O6 Sm1 93.3(2) . .
C34 O7 Sm1 93.0(2) . .
C27 O9 Sm1 137.7(2) . 2_656
O1 C1 C2 123.3(3) . .
O1 C1 C6 119.5(4) . .
C2 C1 C6 117.2(4) . .
C3 C2 C1 119.5(4) . .
C3 C2 C7 116.8(4) . .
C1 C2 C7 123.7(4) . .
C2 C3 C4 124.2(4) . .
C2 C3 H3A 117.9 . .
C4 C3 H3A 117.9 . .
C5 C4 C3 116.0(4) . .
C5 C4 C10 123.8(4) . .
C3 C4 C10 120.2(4) . .
C4 C5 C6 123.0(4) . .
C4 C5 H5 118.5 . .
C6 C5 H5 118.5 . .
C5 C6 C11 119.1(3) . .
C5 C6 C1 120.2(4) . .
C11 C6 C1 120.5(4) . .
N1 C7 C2 127.4(4) . .
N1 C7 H7 116.3 . .
C2 C7 H7 116.3 . .
N1 C8 C9 108.0(3) . .
N1 C8 H8A 110.1 . .
C9 C8 H8A 110.1 . .
N1 C8 H8B 110.1 . .
C9 C8 H8B 110.1 . .
H8A C8 H8B 108.4 . .
O2 C9 C8 106.6(3) . .
O2 C9 H9A 110.4 . .
C8 C9 H9A 110.4 . .
O2 C9 H9B 110.4 . .
C8 C9 H9B 110.4 . .
H9A C9 H9B 108.6 . .
C4 C10 H10A 109.5 . .
C4 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C4 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
N2 C11 C6 124.7(4) . .
N2 C11 H11 117.7 . .
C6 C11 H11 117.7 . .
N2 C12 C13 112.3(3) . .
N2 C12 H12A 109.1 . .
C13 C12 H12A 109.1 . .
N2 C12 H12B 109.1 . .
C13 C12 H12B 109.1 . .
H12A C12 H12B 107.9 . .
O3 C13 C12 111.4(4) . .
O3 C13 H13A 109.3 . .
C12 C13 H13A 109.3 . .
O3 C13 H13B 109.3 . .
C12 C13 H13B 109.3 . .
H13A C13 H13B 108.0 . .
C19 C14 C15 118.7(4) . .
C19 C14 C20 120.0(4) . .
C15 C14 C20 121.2(4) . .
C16 C15 C14 119.8(4) . .
C16 C15 H15 120.1 . .
C14 C15 H15 120.1 . .
C17 C16 C15 121.1(4) . .
C17 C16 H16 119.4 . .
C15 C16 H16 119.4 . .
C16 C17 C18 119.3(4) . .
C16 C17 H17 120.3 . .
C18 C17 H17 120.3 . .
C17 C18 C19 120.2(4) . .
C17 C18 H18 119.9 . .
C19 C18 H18 119.9 . .
C18 C19 C14 120.7(4) . .
C18 C19 H19 119.6 . .
C14 C19 H19 119.6 . .
O4 C20 O5 120.9(4) . .
O4 C20 C14 119.6(3) . .
O5 C20 C14 119.5(4) . .
O4 C20 Sm1 63.2(2) . .
O5 C20 Sm1 59.5(2) . .
C14 C20 Sm1 164.9(3) . .
C26 C21 C22 119.6(4) . .
C26 C21 C27 120.1(4) . .
C22 C21 C27 120.3(4) . .
C21 C22 C23 119.6(4) . .
C21 C22 H22 120.2 . .
C23 C22 H22 120.2 . .
C24 C23 C22 120.3(4) . .
C24 C23 H23 119.8 . .
C22 C23 H23 119.8 . .
C23 C24 C25 120.2(4) . .
C23 C24 H24 119.9 . .
C25 C24 H24 119.9 . .
C26 C25 C24 119.8(4) . .
C26 C25 H25 120.1 . .
C24 C25 H25 120.1 . .
C25 C26 C21 120.4(4) . .
C25 C26 H26 119.8 . .
C21 C26 H26 119.8 . .
O9 C27 O8 123.9(4) . .
O9 C27 C21 118.5(3) . .
O8 C27 C21 117.6(3) . .
C29 C28 C33 118.8(4) . .
C29 C28 C34 120.9(3) . .
C33 C28 C34 120.3(4) . .
C30 C29 C28 120.4(4) . .
C30 C29 H29 119.8 . .
C28 C29 H29 119.8 . .
C31 C30 C29 120.8(4) . .
C31 C30 H30 119.6 . .
C29 C30 H30 119.6 . .
C30 C31 C32 119.7(4) . .
C30 C31 H31 120.1 . .
C32 C31 H31 120.1 . .
C33 C32 C31 119.6(4) . .
C33 C32 H32 120.2 . .
C31 C32 H32 120.2 . .
C32 C33 C28 120.8(4) . .
C32 C33 H33 119.6 . .
C28 C33 H33 119.6 . .
O6 C34 O7 121.6(4) . .
O6 C34 C28 118.8(3) . .
O7 C34 C28 119.6(3) . .
O6 C34 Sm1 60.8(2) . .
O7 C34 Sm1 60.8(2) . .
C28 C34 Sm1 179.5(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 O1 2.314(3) .
Sm1 O8 2.362(3) .
Sm1 O9 2.420(3) 2_656
Sm1 O5 2.466(3) .
Sm1 O6 2.509(3) .
Sm1 O7 2.510(3) .
Sm1 O4 2.548(3) .
Sm1 N1 2.555(3) .
Sm1 O2 2.616(3) .
Sm1 C20 2.853(4) .
Sm1 C34 2.870(4) .
N1 C7 1.275(5) .
N1 C8 1.470(5) .
N2 C11 1.298(5) .
N2 C12 1.474(5) .
O1 C1 1.297(5) .
O1 H1 0.9500 .
O2 C9 1.427(5) .
O2 H2 0.9500 .
O3 C13 1.411(6) .
O3 H3 0.8400 .
O4 C20 1.269(5) .
O5 C20 1.274(5) .
O8 C27 1.272(4) .
O6 C34 1.255(4) .
O7 C34 1.268(5) .
O9 C27 1.256(4) .
O9 Sm1 2.420(3) 2_656
C1 C2 1.413(5) .
C1 C6 1.434(5) .
C2 C3 1.389(5) .
C2 C7 1.457(5) .
C3 C4 1.407(5) .
C3 H3A 0.9500 .
C4 C5 1.369(6) .
C4 C10 1.502(6) .
C5 C6 1.408(6) .
C5 H5 0.9500 .
C6 C11 1.429(5) .
C7 H7 0.9500 .
C8 C9 1.503(5) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 H11 0.9500 .
C12 C13 1.500(6) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 C19 1.385(6) .
C14 C15 1.394(5) .
C14 C20 1.485(5) .
C15 C16 1.381(6) .
C15 H15 0.9500 .
C16 C17 1.373(6) .
C16 H16 0.9500 .
C17 C18 1.378(6) .
C17 H17 0.9500 .
C18 C19 1.384(6) .
C18 H18 0.9500 .
C19 H19 0.9500 .
C21 C26 1.386(5) .
C21 C22 1.388(6) .
C21 C27 1.503(5) .
C22 C23 1.389(6) .
C22 H22 0.9500 .
C23 C24 1.372(6) .
C23 H23 0.9500 .
C24 C25 1.383(7) .
C24 H24 0.9500 .
C25 C26 1.376(6) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C28 C29 1.387(5) .
C28 C33 1.395(5) .
C28 C34 1.497(5) .
C29 C30 1.378(6) .
C29 H29 0.9500 .
C30 C31 1.369(6) .
C30 H30 0.9500 .
C31 C32 1.397(6) .
C31 H31 0.9500 .
C32 C33 1.377(6) .
C32 H32 0.9500 .
C33 H33 0.9500 .
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
O1 Sm1 N1 C7 -4.8(3) .
O8 Sm1 N1 C7 147.1(3) .
O9 Sm1 N1 C7 75.9(4) 2_656
O5 Sm1 N1 C7 -67.1(4) .
O6 Sm1 N1 C7 -87.8(4) .
O7 Sm1 N1 C7 -138.3(4) .
O4 Sm1 N1 C7 25.5(4) .
O2 Sm1 N1 C7 151.1(4) .
C20 Sm1 N1 C7 -15.3(5) .
C34 Sm1 N1 C7 -113.4(4) .
O1 Sm1 N1 C8 179.6(3) .
O8 Sm1 N1 C8 -28.5(3) .
O9 Sm1 N1 C8 -99.8(3) 2_656
O5 Sm1 N1 C8 117.3(3) .
O6 Sm1 N1 C8 96.6(3) .
O7 Sm1 N1 C8 46.1(2) .
O4 Sm1 N1 C8 -150.1(2) .
O2 Sm1 N1 C8 -24.5(2) .
C20 Sm1 N1 C8 169.1(3) .
C34 Sm1 N1 C8 71.0(2) .
O8 Sm1 O1 C1 -136.1(4) .
O9 Sm1 O1 C1 -74.0(4) 2_656
O5 Sm1 O1 C1 157.3(4) .
O6 Sm1 O1 C1 82.3(4) .
O7 Sm1 O1 C1 78.3(4) .
O4 Sm1 O1 C1 -152.6(4) .
N1 Sm1 O1 C1 7.4(4) .
O2 Sm1 O1 C1 -21.6(4) .
C20 Sm1 O1 C1 -176.9(4) .
C34 Sm1 O1 C1 81.2(4) .
O1 Sm1 O2 C9 21.3(3) .
O8 Sm1 O2 C9 167.7(3) .
O9 Sm1 O2 C9 75.9(2) 2_656
O5 Sm1 O2 C9 -157.1(2) .
O6 Sm1 O2 C9 -68.4(3) .
O7 Sm1 O2 C9 -106.0(2) .
O4 Sm1 O2 C9 125.8(2) .
N1 Sm1 O2 C9 -9.3(2) .
C20 Sm1 O2 C9 162.4(2) .
C34 Sm1 O2 C9 -87.5(2) .
O1 Sm1 O4 C20 -112.9(2) .
O8 Sm1 O4 C20 76.8(2) .
O9 Sm1 O4 C20 166.1(2) 2_656
O5 Sm1 O4 C20 -8.5(2) .
O6 Sm1 O4 C20 -47.2(2) .
O7 Sm1 O4 C20 15.7(3) .
N1 Sm1 O4 C20 -142.9(2) .
O2 Sm1 O4 C20 117.5(2) .
C34 Sm1 O4 C20 -18.3(3) .
O1 Sm1 O5 C20 76.5(2) .
O8 Sm1 O5 C20 -70.9(2) .
O9 Sm1 O5 C20 1.9(3) 2_656
O6 Sm1 O5 C20 154.0(2) .
O7 Sm1 O5 C20 -153.1(2) .
O4 Sm1 O5 C20 8.5(2) .
N1 Sm1 O5 C20 133.7(2) .
O2 Sm1 O5 C20 -104.7(2) .
C34 Sm1 O5 C20 -179.3(2) .
O1 Sm1 O8 C27 165.2(4) .
O9 Sm1 O8 C27 105.3(5) 2_656
O5 Sm1 O8 C27 -124.0(5) .
O6 Sm1 O8 C27 -64.7(5) .
O7 Sm1 O8 C27 -40.8(5) .
O4 Sm1 O8 C27 -178.2(5) .
N1 Sm1 O8 C27 36.9(5) .
O2 Sm1 O8 C27 33.1(5) .
C20 Sm1 O8 C27 -150.7(5) .
C34 Sm1 O8 C27 -52.1(5) .
O1 Sm1 O6 C34 -177.5(2) .
O8 Sm1 O6 C34 29.0(3) .
O9 Sm1 O6 C34 -132.9(2) 2_656
O5 Sm1 O6 C34 88.7(2) .
O7 Sm1 O6 C34 -1.4(2) .
O4 Sm1 O6 C34 119.4(2) .
N1 Sm1 O6 C34 -103.3(2) .
O2 Sm1 O6 C34 -48.6(2) .
C20 Sm1 O6 C34 100.1(2) .
O1 Sm1 O7 C34 6.4(3) .
O8 Sm1 O7 C34 -154.6(2) .
O9 Sm1 O7 C34 137.0(2) 2_656
O5 Sm1 O7 C34 -77.0(2) .
O6 Sm1 O7 C34 1.4(2) .
O4 Sm1 O7 C34 -96.2(2) .
N1 Sm1 O7 C34 70.1(2) .
O2 Sm1 O7 C34 134.1(2) .
C20 Sm1 O7 C34 -89.0(2) .
Sm1 O1 C1 C2 -6.6(6) .
Sm1 O1 C1 C6 173.2(3) .
O1 C1 C2 C3 179.5(4) .
C6 C1 C2 C3 -0.2(5) .
O1 C1 C2 C7 -0.4(6) .
C6 C1 C2 C7 179.9(4) .
C1 C2 C3 C4 1.3(6) .
C7 C2 C3 C4 -178.8(4) .
C2 C3 C4 C5 -0.6(6) .
C2 C3 C4 C10 -179.1(4) .
C3 C4 C5 C6 -1.3(6) .
C10 C4 C5 C6 177.2(4) .
C4 C5 C6 C11 -173.3(4) .
C4 C5 C6 C1 2.3(6) .
O1 C1 C6 C5 178.7(4) .
C2 C1 C6 C5 -1.5(5) .
O1 C1 C6 C11 -5.7(6) .
C2 C1 C6 C11 174.1(4) .
C8 N1 C7 C2 178.0(4) .
Sm1 N1 C7 C2 2.5(6) .
C3 C2 C7 N1 -178.3(4) .
C1 C2 C7 N1 1.6(7) .
C7 N1 C8 C9 -120.5(4) .
Sm1 N1 C8 C9 55.8(4) .
Sm1 O2 C9 C8 40.0(3) .
N1 C8 C9 O2 -62.7(4) .
C12 N2 C11 C6 -175.7(4) .
C5 C6 C11 N2 170.5(4) .
C1 C6 C11 N2 -5.1(6) .
C11 N2 C12 C13 -87.4(5) .
N2 C12 C13 O3 65.0(5) .
C19 C14 C15 C16 0.4(6) .
C20 C14 C15 C16 178.8(4) .
C14 C15 C16 C17 -0.4(7) .
C15 C16 C17 C18 0.2(7) .
C16 C17 C18 C19 0.0(7) .
C17 C18 C19 C14 0.0(7) .
C15 C14 C19 C18 -0.2(6) .
C20 C14 C19 C18 -178.6(4) .
Sm1 O4 C20 O5 15.4(4) .
Sm1 O4 C20 C14 -163.2(3) .
Sm1 O5 C20 O4 -15.9(4) .
Sm1 O5 C20 C14 162.6(3) .
C19 C14 C20 O4 170.2(4) .
C15 C14 C20 O4 -8.1(6) .
C19 C14 C20 O5 -8.4(6) .
C15 C14 C20 O5 173.3(4) .
C19 C14 C20 Sm1 73.6(12) .
C15 C14 C20 Sm1 -104.8(11) .
O1 Sm1 C20 O4 62.3(2) .
O8 Sm1 C20 O4 -94.2(2) .
O9 Sm1 C20 O4 -13.8(2) 2_656
O5 Sm1 C20 O4 164.7(4) .
O6 Sm1 C20 O4 139.2(2) .
O7 Sm1 C20 O4 -167.7(2) .
N1 Sm1 C20 O4 72.3(4) .
O2 Sm1 C20 O4 -88.9(2) .
C34 Sm1 C20 O4 165.4(2) .
O1 Sm1 C20 O5 -102.4(2) .
O8 Sm1 C20 O5 101.1(2) .
O9 Sm1 C20 O5 -178.5(2) 2_656
O6 Sm1 C20 O5 -25.5(2) .
O7 Sm1 C20 O5 27.6(2) .
O4 Sm1 C20 O5 -164.7(4) .
N1 Sm1 C20 O5 -92.4(3) .
O2 Sm1 C20 O5 106.4(2) .
C34 Sm1 C20 O5 0.7(2) .
O1 Sm1 C20 C14 167.0(11) .
O8 Sm1 C20 C14 10.4(11) .
O9 Sm1 C20 C14 90.9(11) 2_656
O5 Sm1 C20 C14 -90.6(11) .
O6 Sm1 C20 C14 -116.1(11) .
O7 Sm1 C20 C14 -63.1(11) .
O4 Sm1 C20 C14 104.7(11) .
N1 Sm1 C20 C14 177.0(10) .
O2 Sm1 C20 C14 15.7(12) .
C34 Sm1 C20 C14 -90.0(11) .
C26 C21 C22 C23 0.5(7) .
C27 C21 C22 C23 -179.0(4) .
C21 C22 C23 C24 -0.4(8) .
C22 C23 C24 C25 0.3(8) .
C23 C24 C25 C26 -0.4(8) .
C24 C25 C26 C21 0.5(7) .
C22 C21 C26 C25 -0.6(7) .
C27 C21 C26 C25 178.9(4) .
Sm1 O9 C27 O8 -30.7(6) 2_656
Sm1 O9 C27 C21 147.3(3) 2_656
Sm1 O8 C27 O9 -85.4(6) .
Sm1 O8 C27 C21 96.6(5) .
C26 C21 C27 O9 -4.7(5) .
C22 C21 C27 O9 174.9(4) .
C26 C21 C27 O8 173.4(4) .
C22 C21 C27 O8 -7.0(5) .
C33 C28 C29 C30 -2.1(6) .
C34 C28 C29 C30 174.4(4) .
C28 C29 C30 C31 0.0(7) .
C29 C30 C31 C32 2.3(8) .
C30 C31 C32 C33 -2.4(7) .
C31 C32 C33 C28 0.3(7) .
C29 C28 C33 C32 2.0(6) .
C34 C28 C33 C32 -174.6(4) .
Sm1 O6 C34 O7 2.6(4) .
Sm1 O6 C34 C28 179.7(3) .
Sm1 O7 C34 O6 -2.6(4) .
Sm1 O7 C34 C28 -179.6(3) .
C29 C28 C34 O6 -176.4(4) .
C33 C28 C34 O6 0.1(6) .
C29 C28 C34 O7 0.7(6) .
C33 C28 C34 O7 177.2(4) .
C29 C28 C34 Sm1 -142(31) .
C33 C28 C34 Sm1 34(31) .
O1 Sm1 C34 O6 2.5(2) .
O8 Sm1 C34 O6 -156.6(2) .
O9 Sm1 C34 O6 92.9(3) 2_656
O5 Sm1 C34 O6 -84.7(2) .
O7 Sm1 C34 O6 177.5(4) .
O4 Sm1 C34 O6 -76.8(2) .
N1 Sm1 C34 O6 70.4(2) .
O2 Sm1 C34 O6 134.6(2) .
C20 Sm1 C34 O6 -85.0(2) .
O1 Sm1 C34 O7 -174.9(2) .
O8 Sm1 C34 O7 25.9(2) .
O9 Sm1 C34 O7 -84.6(3) 2_656
O5 Sm1 C34 O7 97.8(2) .
O6 Sm1 C34 O7 -177.5(4) .
O4 Sm1 C34 O7 105.7(2) .
N1 Sm1 C34 O7 -107.1(2) .
O2 Sm1 C34 O7 -42.9(2) .
C20 Sm1 C34 O7 97.5(2) .
O1 Sm1 C34 C28 -32(31) .
O8 Sm1 C34 C28 169(100) .
O9 Sm1 C34 C28 58(31) 2_656
O5 Sm1 C34 C28 -119(31) .
O6 Sm1 C34 C28 -34(31) .
O7 Sm1 C34 C28 143(31) .
O4 Sm1 C34 C28 -111(31) .
N1 Sm1 C34 C28 36(31) .
O2 Sm1 C34 C28 100(31) .
C20 Sm1 C34 C28 -119(31) .
