#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/30/7223034.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_7223034
loop_
_publ_author_name
'Lin, Shuang-Yan'
'Li, Xiao-Lei'
'Ke, Hongshan'
'Xu, Zhikun'
_publ_section_title
;
 A series of tetranuclear lanthanide compounds constructed by in situ
 polydentate ligands: synthesis, structure, and SMM behaviour of the
 Dy4compound
;
_journal_issue                   47
_journal_name_full               CrystEngComm
_journal_page_first              9167
_journal_paper_doi               10.1039/C5CE01818H
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C98 H126 N6 O40 Sm4'
_chemical_formula_weight         2629.45
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-10-10 deposited with the CCDC.
2015-10-26 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 118.8060(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.8360(16)
_cell_length_b                   16.9273(10)
_cell_length_c                   27.3958(16)
_cell_measurement_reflns_used    9602
_cell_measurement_temperature    185(2)
_cell_measurement_theta_max      26.08
_cell_measurement_theta_min      2.41
_cell_volume                     10904.9(11)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0361
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            29843
_diffrn_reflns_theta_full        26.09
_diffrn_reflns_theta_max         26.09
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    2.209
_exptl_absorpt_correction_T_max  0.7774
_exptl_absorpt_correction_T_min  0.6789
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Sadabs;bruker 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5296
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.056
_refine_diff_density_min         -0.809
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     678
_refine_ls_number_reflns         10797
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0311
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0463P)²+48.9666P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0918
_refine_ls_wR_factor_ref         0.0993
_reflns_number_gt                9225
_reflns_number_total             10797
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce01818h2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7223033--7223036.cif.
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7223034
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Sm1 Sm 0.231947(9) 0.408479(13) 0.061681(9) 0.01859(7) Uani 1 1 d .
Sm2 Sm 0.218083(9) 0.193601(12) 0.029915(9) 0.01657(7) Uani 1 1 d .
O1 O 0.16217(13) 0.12991(19) 0.05936(14) 0.0262(7) Uani 1 1 d .
O2 O 0.1402(2) 0.0159(3) 0.17545(19) 0.0585(12) Uani 1 1 d .
O3 O 0.19459(12) 0.32617(18) -0.01564(12) 0.0198(6) Uani 1 1 d .
O4 O 0.20881(12) 0.19833(16) -0.06262(12) 0.0181(6) Uani 1 1 d .
O5 O 0.03348(15) 0.2040(2) -0.17404(16) 0.0386(9) Uani 1 1 d .
H5 H 0.0531 0.1909 -0.1891 0.058 Uiso 1 1 calc R
O6 O 0.21180(13) 0.28830(18) 0.09822(13) 0.0227(7) Uani 1 1 d .
O7 O 0.12753(15) 0.3979(2) 0.03361(16) 0.0338(8) Uani 1 1 d .
O8 O 0.27366(15) 0.1572(2) 0.24582(16) 0.0369(9) Uani 1 1 d .
O9 O 0.43581(18) 0.2552(3) 0.36881(18) 0.0609(13) Uani 1 1 d .
H9 H 0.4309 0.2238 0.3899 0.091 Uiso 1 1 calc R
O10 O 0.42211(15) 0.2939(2) 0.24779(15) 0.0388(9) Uani 1 1 d .
H10 H 0.4528 0.3030 0.2769 0.058 Uiso 1 1 calc R
O11 O 0.27822(13) 0.43984(17) 0.00453(13) 0.0216(7) Uani 1 1 d .
O12 O 0.22126(14) 0.39337(18) -0.10945(13) 0.0248(7) Uani 1 1 d .
O13 O 0.30140(14) 0.39487(18) 0.16148(13) 0.0257(7) Uani 1 1 d .
H13 H 0.3026 0.3470 0.1801 0.031 Uiso 1 1 calc R
O14 O 0.21301(14) 0.5008(2) 0.12312(14) 0.0293(7) Uani 1 1 d .
H14 H 0.1770 0.5013 0.1218 0.035 Uiso 1 1 calc R
O15 O 0.41060(17) 0.5925(2) 0.20283(18) 0.0455(10) Uani 1 1 d .
H15 H 0.4293 0.5636 0.2307 0.068 Uiso 1 1 calc R
O16 O 0.17811(15) 0.5187(2) 0.00203(15) 0.0318(8) Uani 1 1 d .
O17 O 0.13660(18) 0.5836(2) 0.04361(17) 0.0438(10) Uani 1 1 d .
O18 O 0.5057(3) 0.5559(4) 0.1885(3) 0.103(2) Uani 1 1 d DU
O19 O 0.4445(3) 0.1267(4) 0.4312(3) 0.098(2) Uani 1 1 d DU
H19 H 0.4328 0.1149 0.4537 0.147 Uiso 1 1 calc R
O20 O 0.2337(2) 0.9070(3) 0.2167(2) 0.0593(12) Uani 1 1 d .
H20 H 0.2082 0.9383 0.2140 0.089 Uiso 1 1 calc R
N1 N 0.11556(15) 0.2086(2) -0.04340(15) 0.0211(8) Uani 1 1 d .
N2 N 0.30520(16) 0.2780(2) 0.23293(17) 0.0271(9) Uani 1 1 d D
H2 H 0.2909 0.3147 0.2501 0.041 Uiso 1 1 d RD
N3 N 0.30163(17) 0.5246(2) 0.10344(16) 0.0243(8) Uani 1 1 d .
C1 C 0.1103(2) 0.1206(3) 0.0488(2) 0.0263(10) Uani 1 1 d .
C2 C 0.0979(2) 0.0828(3) 0.0885(2) 0.0333(12) Uani 1 1 d .
C3 C 0.0416(3) 0.0724(3) 0.0768(3) 0.0421(14) Uani 1 1 d .
H3A H 0.0343 0.0481 0.1039 0.050 Uiso 1 1 calc R
C4 C -0.0037(2) 0.0962(3) 0.0273(3) 0.0432(15) Uani 1 1 d .
C5 C 0.0079(2) 0.1329(3) -0.0113(3) 0.0376(13) Uani 1 1 d .
H5A H -0.0230 0.1495 -0.0457 0.045 Uiso 1 1 calc R
C6 C 0.0634(2) 0.1468(3) -0.0018(2) 0.0296(11) Uani 1 1 d .
C7 C 0.1446(3) 0.0531(3) 0.1395(2) 0.0398(13) Uani 1 1 d .
H7A H 0.1820 0.0633 0.1456 0.048 Uiso 1 1 calc R
C8 C -0.0653(3) 0.0826(4) 0.0141(3) 0.0575(19) Uani 1 1 d .
H8A H -0.0749 0.0265 0.0060 0.086 Uiso 1 1 calc R
H8B H -0.0908 0.1144 -0.0183 0.086 Uiso 1 1 calc R
H8C H -0.0698 0.0981 0.0463 0.086 Uiso 1 1 calc R
C9 C 0.0690(2) 0.1872(3) -0.0453(2) 0.0268(10) Uani 1 1 d .
H9A H 0.0349 0.1991 -0.0784 0.032 Uiso 1 1 calc R
C10 C 0.11534(18) 0.2554(3) -0.08918(18) 0.0220(9) Uani 1 1 d .
C11 C 0.14128(18) 0.3352(3) -0.06381(18) 0.0224(9) Uani 1 1 d .
H11A H 0.1460 0.3670 -0.0916 0.027 Uiso 1 1 calc R
H11B H 0.1152 0.3639 -0.0541 0.027 Uiso 1 1 calc R
C12 C 0.15337(19) 0.2106(3) -0.10709(18) 0.0240(10) Uani 1 1 d .
H12A H 0.1358 0.1588 -0.1228 0.029 Uiso 1 1 calc R
H12B H 0.1558 0.2408 -0.1368 0.029 Uiso 1 1 calc R
C13 C 0.0579(2) 0.2713(3) -0.1400(2) 0.0281(10) Uani 1 1 d .
H13A H 0.0313 0.2912 -0.1274 0.034 Uiso 1 1 calc R
H13B H 0.0625 0.3132 -0.1627 0.034 Uiso 1 1 calc R
C14 C 0.18201(19) 0.2823(3) 0.12477(19) 0.0235(9) Uani 1 1 d .
C15 C 0.2036(2) 0.2435(3) 0.1764(2) 0.0258(10) Uani 1 1 d .
C16 C 0.1717(2) 0.2361(3) 0.2031(2) 0.0311(11) Uani 1 1 d .
H16 H 0.1881 0.2106 0.2384 0.037 Uiso 1 1 calc R
C17 C 0.1155(2) 0.2649(3) 0.1802(2) 0.0366(12) Uani 1 1 d .
C18 C 0.0944(2) 0.3039(3) 0.1298(2) 0.0344(12) Uani 1 1 d .
H18D H 0.0568 0.3243 0.1131 0.041 Uiso 1 1 calc R
C19 C 0.1267(2) 0.3142(3) 0.1030(2) 0.0291(11) Uani 1 1 d .
C20 C 0.1021(2) 0.3638(3) 0.0538(2) 0.0365(12) Uani 1 1 d .
H20A H 0.0619 0.3703 0.0355 0.044 Uiso 1 1 calc R
C21 C 0.0817(3) 0.2558(5) 0.2099(3) 0.0568(18) Uani 1 1 d .
H21A H 0.0519 0.2961 0.1968 0.085 Uiso 1 1 calc R
H21B H 0.1068 0.2620 0.2500 0.085 Uiso 1 1 calc R
H21C H 0.0643 0.2032 0.2024 0.085 Uiso 1 1 calc R
C22 C 0.2644(2) 0.2145(3) 0.2042(2) 0.0280(10) Uani 1 1 d .
H22 H 0.2726 0.1904 0.1756 0.034 Uiso 1 1 calc R
C23 C 0.3561(2) 0.2369(3) 0.2755(2) 0.0325(11) Uani 1 1 d .
C24 C 0.3327(2) 0.1565(4) 0.2822(3) 0.0462(15) Uani 1 1 d .
H24A H 0.3508 0.1127 0.2725 0.055 Uiso 1 1 calc R
H24B H 0.3407 0.1492 0.3211 0.055 Uiso 1 1 calc R
C25 C 0.3824(2) 0.2863(4) 0.3287(2) 0.0440(14) Uani 1 1 d .
H25A H 0.3876 0.3413 0.3196 0.053 Uiso 1 1 calc R
H25B H 0.3562 0.2874 0.3446 0.053 Uiso 1 1 calc R
C26 C 0.3980(2) 0.2222(3) 0.2543(2) 0.0362(12) Uani 1 1 d .
H26A H 0.4288 0.1873 0.2808 0.043 Uiso 1 1 calc R
H26B H 0.3783 0.1946 0.2180 0.043 Uiso 1 1 calc R
C27 C 0.27984(18) 0.5089(3) -0.0150(2) 0.0217(9) Uani 1 1 d .
C28 C 0.26106(19) 0.5209(3) -0.07295(19) 0.0226(9) Uani 1 1 d .
C29 C 0.2646(2) 0.5963(3) -0.0929(2) 0.0305(11) Uani 1 1 d .
H29 H 0.2523 0.6025 -0.1315 0.037 Uiso 1 1 calc R
C30 C 0.2849(2) 0.6609(3) -0.0592(2) 0.0321(11) Uani 1 1 d .
C31 C 0.3020(2) 0.6496(3) -0.0025(2) 0.0303(11) Uani 1 1 d .
H31 H 0.3163 0.6937 0.0218 0.036 Uiso 1 1 calc R
C32 C 0.2992(2) 0.5771(3) 0.0196(2) 0.0251(10) Uani 1 1 d .
C33 C 0.2315(2) 0.4625(3) -0.1151(2) 0.0263(10) Uani 1 1 d .
H33 H 0.2181 0.4795 -0.1524 0.032 Uiso 1 1 calc R
C34 C 0.2872(3) 0.7415(3) -0.0817(3) 0.0512(17) Uani 1 1 d .
H34A H 0.2644 0.7411 -0.1224 0.077 Uiso 1 1 calc R
H34B H 0.3267 0.7546 -0.0710 0.077 Uiso 1 1 calc R
H34C H 0.2719 0.7810 -0.0663 0.077 Uiso 1 1 calc R
C35 C 0.3152(2) 0.5769(3) 0.0787(2) 0.0262(10) Uani 1 1 d .
H35 H 0.3378 0.6198 0.1005 0.031 Uiso 1 1 calc R
C36 C 0.3146(2) 0.5346(3) 0.1620(2) 0.0269(10) Uani 1 1 d .
C37 C 0.3395(2) 0.4565(3) 0.1916(2) 0.0297(11) Uani 1 1 d .
H37A H 0.3768 0.4470 0.1936 0.036 Uiso 1 1 calc R
H37B H 0.3451 0.4583 0.2300 0.036 Uiso 1 1 calc R
C38 C 0.2575(2) 0.5524(3) 0.1601(2) 0.0308(11) Uani 1 1 d .
H38A H 0.2621 0.5470 0.1980 0.037 Uiso 1 1 calc R
H38B H 0.2465 0.6077 0.1479 0.037 Uiso 1 1 calc R
C39 C 0.3548(2) 0.6017(3) 0.1947(2) 0.0356(12) Uani 1 1 d .
H39A H 0.3390 0.6519 0.1746 0.043 Uiso 1 1 calc R
H39B H 0.3566 0.6057 0.2315 0.043 Uiso 1 1 calc R
C40 C 0.1212(2) 0.6287(3) -0.0449(2) 0.0385(13) Uani 1 1 d .
C41 C 0.1377(3) 0.6262(5) -0.0844(3) 0.070(2) Uani 1 1 d .
H41 H 0.1632 0.5863 -0.0832 0.084 Uiso 1 1 calc R
C42 C 0.1171(4) 0.6826(5) -0.1272(4) 0.083(3) Uani 1 1 d U
H42 H 0.1306 0.6825 -0.1535 0.100 Uiso 1 1 calc R
C43 C 0.0782(3) 0.7374(4) -0.1315(3) 0.067(2) Uani 1 1 d .
H43 H 0.0634 0.7740 -0.1615 0.081 Uiso 1 1 calc R
C44 C 0.0608(3) 0.7391(4) -0.0930(3) 0.0608(19) Uani 1 1 d .
H44 H 0.0331 0.7768 -0.0963 0.073 Uiso 1 1 calc R
C45 C 0.0826(3) 0.6870(3) -0.0486(3) 0.0511(16) Uani 1 1 d .
H45 H 0.0713 0.6907 -0.0207 0.061 Uiso 1 1 calc R
C46 C 0.1468(2) 0.5725(3) 0.0036(2) 0.0343(12) Uani 1 1 d .
C47 C 0.4987(4) 0.4759(4) 0.1761(4) 0.081(2) Uani 1 1 d DU
H47A H 0.5327 0.4554 0.1758 0.122 Uiso 1 1 calc R
H47B H 0.4655 0.4680 0.1394 0.122 Uiso 1 1 calc R
H47C H 0.4931 0.4479 0.2043 0.122 Uiso 1 1 calc R
C48 C 0.4654(7) 0.0568(7) 0.4170(7) 0.173(6) Uani 1 1 d DU
H48A H 0.4667 0.0659 0.3823 0.259 Uiso 1 1 calc R
H48B H 0.4400 0.0123 0.4121 0.259 Uiso 1 1 calc R
H48C H 0.5037 0.0447 0.4470 0.259 Uiso 1 1 calc R
C49 C 0.2879(3) 0.9369(4) 0.2564(3) 0.0566(17) Uani 1 1 d .
H49A H 0.2906 0.9928 0.2487 0.085 Uiso 1 1 calc R
H49B H 0.3178 0.9070 0.2538 0.085 Uiso 1 1 calc R
H49C H 0.2925 0.9314 0.2939 0.085 Uiso 1 1 calc 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'
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
O3 Sm1 O4 63.26(10) . 7
O3 Sm1 O6 77.90(10) . .
O4 Sm1 O6 69.15(10) 7 .
O3 Sm1 O16 89.54(11) . .
O4 Sm1 O16 139.31(11) 7 .
O6 Sm1 O16 137.30(11) . .
O3 Sm1 O13 135.93(10) . .
O4 Sm1 O13 77.00(10) 7 .
O6 Sm1 O13 70.49(10) . .
O16 Sm1 O13 134.42(11) . .
O3 Sm1 O11 71.32(10) . .
O4 Sm1 O11 68.73(10) 7 .
O6 Sm1 O11 135.63(10) . .
O16 Sm1 O11 74.26(10) . .
O13 Sm1 O11 112.26(10) . .
O3 Sm1 O14 147.56(11) . .
O4 Sm1 O14 143.65(10) 7 .
O6 Sm1 O14 95.00(10) . .
O16 Sm1 O14 74.24(11) . .
O13 Sm1 O14 66.79(11) . .
O11 Sm1 O14 127.74(10) . .
O3 Sm1 O7 75.63(11) . .
O4 Sm1 O7 125.52(11) 7 .
O6 Sm1 O7 68.51(11) . .
O16 Sm1 O7 68.86(11) . .
O13 Sm1 O7 117.70(11) . .
O11 Sm1 O7 129.91(11) . .
O14 Sm1 O7 72.36(11) . .
O3 Sm1 N3 140.07(11) . .
O4 Sm1 N3 103.60(11) 7 .
O6 Sm1 N3 135.43(11) . .
O16 Sm1 N3 77.43(12) . .
O13 Sm1 N3 65.12(11) . .
O11 Sm1 N3 68.84(11) . .
O14 Sm1 N3 64.31(11) . .
O7 Sm1 N3 130.64(12) . .
O3 Sm1 Sm2 41.93(7) . 7
O4 Sm1 Sm2 38.60(7) 7 7
O6 Sm1 Sm2 96.35(7) . 7
O16 Sm1 Sm2 100.93(8) . 7
O13 Sm1 Sm2 111.85(7) . 7
O11 Sm1 Sm2 39.99(7) . 7
O14 Sm1 Sm2 167.25(8) . 7
O7 Sm1 Sm2 117.42(8) . 7
N3 Sm1 Sm2 103.29(8) . 7
O1 Sm2 O4 129.02(11) . .
O1 Sm2 O11 81.81(11) . 7
O4 Sm2 O11 68.50(9) . 7
O1 Sm2 O12 71.01(11) . 7
O4 Sm2 O12 129.14(10) . 7
O11 Sm2 O12 70.26(10) 7 7
O1 Sm2 O3 123.33(10) . .
O4 Sm2 O3 64.78(9) . .
O11 Sm2 O3 132.72(10) 7 .
O12 Sm2 O3 150.90(10) 7 .
O1 Sm2 O4 138.61(11) . 7
O4 Sm2 O4 91.03(9) . 7
O11 Sm2 O4 129.40(9) 7 7
O12 Sm2 O4 92.85(10) 7 7
O3 Sm2 O4 59.28(9) . 7
O1 Sm2 N1 71.25(12) . .
O4 Sm2 N1 68.95(11) . .
O11 Sm2 N1 90.98(11) 7 .
O12 Sm2 N1 139.74(11) 7 .
O3 Sm2 N1 66.11(11) . .
O4 Sm2 N1 125.21(10) 7 .
O1 Sm2 O6 75.46(11) . .
O4 Sm2 O6 137.89(10) . .
O11 Sm2 O6 153.08(10) 7 .
O12 Sm2 O6 88.60(10) 7 .
O3 Sm2 O6 73.12(10) . .
O4 Sm2 O6 66.02(9) 7 .
N1 Sm2 O6 95.13(11) . .
O1 Sm2 O3 142.32(10) . 7
O4 Sm2 O3 59.25(9) . 7
O11 Sm2 O3 67.43(10) 7 7
O12 Sm2 O3 78.25(10) 7 7
O3 Sm2 O3 94.01(9) . 7
O4 Sm2 O3 62.44(9) 7 7
N1 Sm2 O3 128.03(11) . 7
O6 Sm2 O3 125.73(10) . 7
O1 Sm2 Sm2 170.36(8) . 7
O4 Sm2 Sm2 46.51(7) . 7
O11 Sm2 Sm2 101.75(7) 7 7
O12 Sm2 Sm2 118.60(7) 7 7
O3 Sm2 Sm2 47.98(7) . 7
O4 Sm2 Sm2 44.52(7) 7 7
N1 Sm2 Sm2 99.59(8) . 7
O6 Sm2 Sm2 103.02(7) . 7
O3 Sm2 Sm2 46.03(7) 7 7
O1 Sm2 Sm1 121.39(8) . 7
O4 Sm2 Sm1 38.10(7) . 7
O11 Sm2 Sm1 40.22(7) 7 7
O12 Sm2 Sm1 91.11(7) 7 7
O3 Sm2 Sm1 99.42(7) . 7
O4 Sm2 Sm1 95.95(7) 7 7
N1 Sm2 Sm1 96.73(8) . 7
O6 Sm2 Sm1 161.92(7) . 7
O3 Sm2 Sm1 37.00(7) 7 7
Sm2 Sm2 Sm1 61.537(8) 7 7
C1 O1 Sm2 143.1(3) . .
C11 O3 Sm1 125.9(3) . .
C11 O3 Sm2 117.5(2) . .
Sm1 O3 Sm2 100.92(11) . .
C11 O3 Sm2 117.3(2) . 7
Sm1 O3 Sm2 101.07(11) . 7
Sm2 O3 Sm2 85.99(9) . 7
C12 O4 Sm1 122.5(2) . 7
C12 O4 Sm2 116.2(2) . .
Sm1 O4 Sm2 103.30(11) 7 .
C12 O4 Sm2 121.2(3) . 7
Sm1 O4 Sm2 98.36(10) 7 7
Sm2 O4 Sm2 88.97(9) . 7
C14 O6 Sm1 127.1(3) . .
C14 O6 Sm2 129.3(3) . .
Sm1 O6 Sm2 96.77(10) . .
C20 O7 Sm1 132.9(3) . .
C24 O8 C22 105.9(4) . .
C27 O11 Sm2 130.7(3) . 7
C27 O11 Sm1 125.5(3) . .
Sm2 O11 Sm1 99.79(10) 7 .
C33 O12 Sm2 125.8(3) . 7
C37 O13 Sm1 121.7(3) . .
C38 O14 Sm1 118.8(3) . .
C46 O16 Sm1 136.2(3) . .
C9 N1 C10 120.8(4) . .
C9 N1 Sm2 132.4(3) . .
C10 N1 Sm2 106.6(2) . .
C22 N2 C23 104.4(4) . .
C35 N3 C36 121.4(4) . .
C35 N3 Sm1 129.0(3) . .
C36 N3 Sm1 108.1(3) . .
O1 C1 C6 122.5(4) . .
O1 C1 C2 120.3(5) . .
C6 C1 C2 117.2(4) . .
C3 C2 C1 120.2(5) . .
C3 C2 C7 121.2(5) . .
C1 C2 C7 118.6(5) . .
C4 C3 C2 122.4(5) . .
C3 C4 C5 117.7(5) . .
C3 C4 C8 122.1(6) . .
C5 C4 C8 120.2(6) . .
C4 C5 C6 122.9(6) . .
C5 C6 C1 119.6(5) . .
C5 C6 C9 116.7(5) . .
C1 C6 C9 123.7(4) . .
O2 C7 C2 125.6(5) . .
N1 C9 C6 126.2(5) . .
N1 C10 C13 117.3(4) . .
N1 C10 C11 105.8(4) . .
C13 C10 C11 107.5(4) . .
N1 C10 C12 106.0(4) . .
C13 C10 C12 109.4(4) . .
C11 C10 C12 110.9(4) . .
O3 C11 C10 111.4(4) . .
O4 C12 C10 112.6(3) . .
O5 C13 C10 113.8(4) . .
O6 C14 C15 121.6(4) . .
O6 C14 C19 122.1(4) . .
C15 C14 C19 116.3(4) . .
C16 C15 C14 121.2(4) . .
C16 C15 C22 120.0(4) . .
C14 C15 C22 118.7(4) . .
C15 C16 C17 122.5(5) . .
C18 C17 C16 116.5(5) . .
C18 C17 C21 122.0(5) . .
C16 C17 C21 121.4(5) . .
C17 C18 C19 121.8(5) . .
C18 C19 C14 121.6(5) . .
C18 C19 C20 116.3(4) . .
C14 C19 C20 121.9(4) . .
O7 C20 C19 126.5(5) . .
O8 C22 N2 105.9(4) . .
O8 C22 C15 110.8(4) . .
N2 C22 C15 112.3(4) . .
N2 C23 C26 110.6(4) . .
N2 C23 C25 108.8(4) . .
C26 C23 C25 111.7(4) . .
N2 C23 C24 103.5(4) . .
C26 C23 C24 108.6(5) . .
C25 C23 C24 113.4(5) . .
O8 C24 C23 107.0(4) . .
O9 C25 C23 111.4(5) . .
O10 C26 C23 111.9(4) . .
O11 C27 C32 122.1(4) . .
O11 C27 C28 121.6(4) . .
C32 C27 C28 116.3(4) . .
C29 C28 C27 120.3(4) . .
C29 C28 C33 115.3(4) . .
C27 C28 C33 124.0(4) . .
C30 C29 C28 122.9(5) . .
C29 C30 C31 116.9(4) . .
C29 C30 C34 121.9(5) . .
C31 C30 C34 121.2(5) . .
C32 C31 C30 123.0(5) . .
C31 C32 C27 120.5(4) . .
C31 C32 C35 115.9(4) . .
C27 C32 C35 123.6(4) . .
O12 C33 C28 128.7(4) . .
N3 C35 C32 125.9(4) . .
N3 C36 C39 116.9(4) . .
N3 C36 C37 106.8(4) . .
C39 C36 C37 109.2(4) . .
N3 C36 C38 106.0(4) . .
C39 C36 C38 106.7(4) . .
C37 C36 C38 111.2(4) . .
O13 C37 C36 108.8(4) . .
O14 C38 C36 112.6(4) . .
O15 C39 C36 114.1(4) . .
C41 C40 C45 118.7(6) . .
C41 C40 C46 120.0(5) . .
C45 C40 C46 121.2(6) . .
C40 C41 C42 119.9(7) . .
C43 C42 C41 120.9(8) . .
C44 C43 C42 119.3(7) . .
C43 C44 C45 121.1(7) . .
C44 C45 C40 119.9(7) . .
O16 C46 O17 124.5(5) . .
O16 C46 C40 117.2(5) . .
O17 C46 C40 118.3(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 O3 2.321(3) .
Sm1 O4 2.400(3) 7
Sm1 O6 2.440(3) .
Sm1 O16 2.443(3) .
Sm1 O13 2.468(3) .
Sm1 O11 2.480(3) .
Sm1 O14 2.522(3) .
Sm1 O7 2.530(3) .
Sm1 N3 2.570(4) .
Sm1 Sm2 3.7847(3) 7
Sm2 O1 2.287(3) .
Sm2 O4 2.426(3) .
Sm2 O11 2.468(3) 7
Sm2 O12 2.479(3) 7
Sm2 O3 2.496(3) .
Sm2 O4 2.511(3) 7
Sm2 N1 2.518(4) .
Sm2 O6 2.531(3) .
Sm2 O3 2.577(3) 7
Sm2 Sm2 3.4601(4) 7
Sm2 Sm1 3.7847(3) 7
O1 C1 1.286(5) .
O2 C7 1.222(6) .
O3 C11 1.411(5) .
O3 Sm2 2.577(3) 7
O4 C12 1.412(5) .
O4 Sm1 2.400(3) 7
O4 Sm2 2.511(3) 7
O5 C13 1.416(6) .
O6 C14 1.319(5) .
O7 C20 1.212(6) .
O8 C24 1.408(6) .
O8 C22 1.425(6) .
O9 C25 1.423(7) .
O10 C26 1.428(6) .
O11 C27 1.295(5) .
O11 Sm2 2.468(3) 7
O12 C33 1.228(6) .
O12 Sm2 2.479(3) 7
O13 C37 1.414(6) .
O14 C38 1.431(6) .
O15 C39 1.411(7) .
O16 C46 1.252(6) .
O17 C46 1.265(7) .
O18 C47 1.386(7) .
O19 C48 1.441(9) .
O20 C49 1.425(8) .
N1 C9 1.278(6) .
N1 C10 1.481(6) .
N2 C22 1.463(6) .
N2 C23 1.475(6) .
N3 C35 1.271(6) .
N3 C36 1.479(6) .
C1 C6 1.421(7) .
C1 C2 1.435(7) .
C2 C3 1.396(7) .
C2 C7 1.445(8) .
C3 C4 1.373(9) .
C4 C5 1.387(8) .
C4 C8 1.531(8) .
C5 C6 1.400(7) .
C6 C9 1.444(7) .
C10 C13 1.524(6) .
C10 C11 1.524(6) .
C10 C12 1.530(6) .
C14 C15 1.407(7) .
C14 C19 1.413(7) .
C15 C16 1.375(7) .
C15 C22 1.511(7) .
C16 C17 1.411(7) .
C17 C18 1.381(7) .
C17 C21 1.489(7) .
C18 C19 1.391(7) .
C19 C20 1.450(7) .
C23 C26 1.511(7) .
C23 C25 1.526(8) .
C23 C24 1.547(8) .
C27 C32 1.424(6) .
C27 C28 1.429(6) .
C28 C29 1.410(6) .
C28 C33 1.435(7) .
C29 C30 1.363(7) .
C30 C31 1.403(7) .
C30 C34 1.511(7) .
C31 C32 1.387(7) .
C32 C35 1.462(7) .
C36 C39 1.524(7) .
C36 C37 1.527(7) .
C36 C38 1.537(7) .
C40 C41 1.353(9) .
C40 C45 1.398(8) .
C40 C46 1.505(7) .
C41 C42 1.403(10) .
C42 C43 1.358(11) .
C43 C44 1.345(11) .
C44 C45 1.384(9) .
