#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:36:11 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179903 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/99/7019992.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_7019992
loop_
_publ_author_name
'Tan, Bin'
'Xie, Zai-Lai'
'Feng, Mei-Ling'
'Hu, Bing'
'Wu, Zhao-Feng'
'Huang, Xiao-Ying'
_publ_section_title
;
 Ionothermal syntheses, crystal structures and properties of
 three-dimensional rare earth metal-organic frameworks with
 1,4-naphthalenedicarboxylic acid.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10576
_journal_page_last               10584
_journal_paper_doi               10.1039/c2dt30944k
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C36 H18 Cl O12 Sm2, C10 H19 N2'
_chemical_formula_sum            'C46 H37 Cl N2 O12 Sm2'
_chemical_formula_weight         1145.93
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 95.176(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.8177(4)
_cell_length_b                   14.8107(3)
_cell_length_c                   15.9935(4)
_cell_measurement_reflns_used    12327
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.8748
_cell_measurement_theta_min      2.5199
_cell_volume                     4203.36(17)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66
;
_computing_molecular_graphics    'DIAMOND. Version 3.0. Crystal Impact'
_computing_publication_material  'Windows Word 2003'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.2083
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω 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  0.0203
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17852
_diffrn_reflns_theta_full        26.55
_diffrn_reflns_theta_max         26.55
_diffrn_reflns_theta_min         2.68
_exptl_absorpt_coefficient_mu    2.899
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80679
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.811
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2256
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.368
_refine_diff_density_min         -1.892
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     607
_refine_ls_number_reflns         8726
_refine_ls_number_restraints     373
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0351
_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)+(0.0336P)²+22.9541P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0836
_refine_ls_wR_factor_ref         0.0876
_reflns_number_gt                7079
_reflns_number_total             8726
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30944k.txt
_cod_data_source_block           compound-5
_cod_original_cell_volume        4203.38(16)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7019992
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.378008(12) 0.024810(15) -0.005075(13) 0.01329(7) Uani 1 1 d . . .
Sm2 Sm 0.115786(12) 0.012169(15) -0.001149(14) 0.01425(7) Uani 1 1 d . . .
Cl1 Cl 0.25198(7) -0.08503(9) 0.02344(9) 0.0296(3) Uani 1 1 d . . .
O1 O 0.4492(2) 0.1269(3) -0.0775(3) 0.0378(10) Uani 1 1 d . . .
O2 O 0.5735(2) 0.1085(3) -0.0627(3) 0.0382(10) Uani 1 1 d . . .
O3 O 0.3152(2) 0.1309(3) 0.0739(3) 0.0399(11) Uani 1 1 d . . .
O5 O 0.4718(2) 0.4309(3) -0.4002(3) 0.0406(11) Uani 1 1 d . . .
O4 O 0.1936(2) 0.1358(2) 0.0303(2) 0.0298(9) Uani 1 1 d . . .
O6 O 0.5957(2) 0.4321(3) -0.3811(2) 0.0390(10) Uani 1 1 d . . .
O7 O 0.2867(2) 0.4302(3) 0.3891(2) 0.0314(9) Uani 1 1 d . . .
O8 O 0.1629(2) 0.4519(3) 0.3674(2) 0.0264(8) Uani 1 1 d . . .
O9 O 0.0621(2) 0.0927(3) 0.1102(2) 0.0325(9) Uani 1 1 d . . .
O10 O -0.0628(2) 0.1028(3) 0.0880(2) 0.0333(9) Uani 1 1 d . . .
O11 O 0.0115(2) 0.4133(3) 0.4347(2) 0.0332(9) Uani 1 1 d . . .
O12 O -0.1077(2) 0.4065(3) 0.3866(3) 0.0403(11) Uani 1 1 d . . .
C1 C 0.5143(3) 0.1462(3) -0.0929(3) 0.0257(11) Uani 1 1 d . . .
C2 C 0.5221(3) 0.2198(3) -0.1575(3) 0.0226(11) Uani 1 1 d . . .
C3 C 0.4715(3) 0.2181(4) -0.2269(4) 0.0313(13) Uani 1 1 d . . .
H3A H 0.4340 0.1742 -0.2318 0.038 Uiso 1 1 calc R . .
C4 C 0.4759(3) 0.2826(4) -0.2915(3) 0.0306(13) Uani 1 1 d . . .
H4A H 0.4414 0.2801 -0.3387 0.037 Uiso 1 1 calc R . .
C5 C 0.5294(3) 0.3481(3) -0.2861(3) 0.0224(11) Uani 1 1 d . . .
C6 C 0.5817(3) 0.3545(3) -0.2123(3) 0.0212(10) Uani 1 1 d . . .
C7 C 0.5782(3) 0.2884(3) -0.1484(3) 0.0211(10) Uani 1 1 d . . .
C8 C 0.6300(3) 0.2952(4) -0.0758(3) 0.0302(12) Uani 1 1 d . . .
H8A H 0.6293 0.2518 -0.0339 0.036 Uiso 1 1 calc R . .
C9 C 0.6808(3) 0.3640(4) -0.0664(4) 0.0391(15) Uani 1 1 d . . .
H9A H 0.7143 0.3673 -0.0184 0.047 Uiso 1 1 calc R . .
C10 C 0.6824(3) 0.4304(4) -0.1295(4) 0.0386(14) Uani 1 1 d . . .
H10A H 0.7167 0.4777 -0.1225 0.046 Uiso 1 1 calc R . .
C11 C 0.6345(3) 0.4259(4) -0.2004(3) 0.0299(12) Uani 1 1 d . . .
H11A H 0.6363 0.4702 -0.2414 0.036 Uiso 1 1 calc R . .
C12 C 0.5328(3) 0.4085(4) -0.3610(3) 0.0273(12) Uani 1 1 d . . .
C13 C 0.2500(3) 0.1629(4) 0.0760(3) 0.0260(11) Uani 1 1 d . . .
C14 C 0.2396(3) 0.2347(4) 0.1406(3) 0.0245(11) Uani 1 1 d . . .
C15 C 0.2827(3) 0.2278(4) 0.2155(4) 0.0353(14) Uani 1 1 d . . .
H15A H 0.3174 0.1809 0.2229 0.042 Uiso 1 1 calc R . .
C16 C 0.2765(3) 0.2887(4) 0.2814(4) 0.0350(14) Uani 1 1 d . . .
H16A H 0.3075 0.2823 0.3310 0.042 Uiso 1 1 calc R . .
C17 C 0.2254(3) 0.3573(3) 0.2736(3) 0.0217(10) Uani 1 1 d . . .
C18 C 0.1779(3) 0.3681(3) 0.1972(3) 0.0192(10) Uani 1 1 d . . .
C19 C 0.1866(3) 0.3068(3) 0.1284(3) 0.0208(10) Uani 1 1 d . . .
C20 C 0.1434(3) 0.3228(4) 0.0516(3) 0.0310(13) Uani 1 1 d . . .
H20A H 0.1489 0.2847 0.0064 0.037 Uiso 1 1 calc R . .
C21 C 0.0938(4) 0.3926(4) 0.0421(4) 0.0382(14) Uani 1 1 d . . .
H21A H 0.0661 0.4015 -0.0094 0.046 Uiso 1 1 calc R . .
C22 C 0.0841(3) 0.4508(4) 0.1088(4) 0.0341(13) Uani 1 1 d . . .
H22A H 0.0500 0.4983 0.1016 0.041 Uiso 1 1 calc R . .
C23 C 0.1243(3) 0.4387(3) 0.1843(3) 0.0256(11) Uani 1 1 d . . .
H23A H 0.1165 0.4775 0.2284 0.031 Uiso 1 1 calc R . .
C24 C 0.2243(3) 0.4186(3) 0.3495(3) 0.0211(10) Uani 1 1 d . . .
C25 C 0.0001(3) 0.1284(4) 0.1216(3) 0.0276(12) Uani 1 1 d . . .
C26 C -0.0006(3) 0.2068(4) 0.1807(3) 0.0255(11) Uani 1 1 d . . .
C27 C 0.0385(3) 0.1997(4) 0.2574(4) 0.0336(13) Uani 1 1 d . . .
H27A H 0.0721 0.1521 0.2680 0.040 Uiso 1 1 calc R . .
C28 C 0.0288(3) 0.2635(4) 0.3216(3) 0.0340(13) Uani 1 1 d . . .
H28A H 0.0562 0.2577 0.3736 0.041 Uiso 1 1 calc R . .
C29 C -0.0200(3) 0.3327(4) 0.3073(3) 0.0259(11) Uani 1 1 d . . .
C30 C -0.0560(3) 0.3486(4) 0.2253(3) 0.0250(11) Uani 1 1 d . . .
C31 C -0.0469(3) 0.2840(4) 0.1604(3) 0.0256(11) Uani 1 1 d . . .
C32 C -0.0811(4) 0.3007(4) 0.0790(4) 0.0373(14) Uani 1 1 d . . .
H32A H -0.0767 0.2582 0.0369 0.045 Uiso 1 1 calc R . .
C33 C -0.1204(4) 0.3777(5) 0.0611(4) 0.0490(17) Uani 1 1 d . . .
H33A H -0.1414 0.3885 0.0067 0.059 Uiso 1 1 calc R . .
C34 C -0.1295(4) 0.4411(5) 0.1243(5) 0.0495(17) Uani 1 1 d . . .
H34A H -0.1569 0.4934 0.1113 0.059 Uiso 1 1 calc R . .
C35 C -0.0992(4) 0.4275(4) 0.2043(4) 0.0394(14) Uani 1 1 d . . .
H35A H -0.1066 0.4701 0.2456 0.047 Uiso 1 1 calc R . .
C36 C -0.0398(3) 0.3887(4) 0.3803(3) 0.0283(12) Uani 1 1 d . . .
N1A N 0.2364(8) -0.2677(8) 0.2794(7) 0.0592(18) Uani 0.603(8) 1 d PDU A 1
N2A N 0.3046(10) -0.1470(10) 0.2685(10) 0.0675(17) Uani 0.603(8) 1 d PDU A 1
C37A C 0.2867(8) -0.2662(9) 0.3464(8) 0.057(2) Uani 0.603(8) 1 d PDU A 1
H37A H 0.2912 -0.3077 0.3903 0.068 Uiso 0.603(8) 1 calc PR A 1
C38A C 0.3326(9) -0.1881(10) 0.3373(8) 0.066(2) Uani 0.603(8) 1 d PDU A 1
H38A H 0.3739 -0.1699 0.3729 0.079 Uiso 0.603(8) 1 calc PR A 1
C39A C 0.2525(12) -0.2034(12) 0.2276(12) 0.0576(18) Uani 0.603(8) 1 d PDU A 1
H39A H 0.2320 -0.1971 0.1723 0.069 Uiso 0.603(8) 1 calc PR A 1
C40A C 0.1810(8) -0.3377(9) 0.2564(10) 0.077(3) Uani 0.603(8) 1 d PDU A 1
H40A H 0.1376 -0.3112 0.2259 0.116 Uiso 0.603(8) 1 calc PR A 1
H40B H 0.1663 -0.3662 0.3062 0.116 Uiso 0.603(8) 1 calc PR A 1
H40C H 0.2026 -0.3819 0.2218 0.116 Uiso 0.603(8) 1 calc PR A 1
C41A C 0.3274(10) -0.0583(10) 0.2352(10) 0.091(2) Uani 0.603(8) 1 d PDU A 1
H41A H 0.2842 -0.0183 0.2282 0.109 Uiso 0.603(8) 1 calc PR A 1
H41B H 0.3467 -0.0664 0.1809 0.109 Uiso 0.603(8) 1 calc PR A 1
C43A C 0.3316(10) 0.0268(13) 0.3556(12) 0.123(3) Uani 0.603(8) 1 d PDU A 1
H43A H 0.2874 0.0487 0.3217 0.148 Uiso 0.603(8) 1 calc PR A 1
H43B H 0.3156 -0.0177 0.3948 0.148 Uiso 0.603(8) 1 calc PR A 1
C42A C 0.3888(10) -0.0169(13) 0.2977(11) 0.111(2) Uani 0.603(8) 1 d PDU A 1
H42A H 0.4193 0.0276 0.2720 0.133 Uiso 0.603(8) 1 calc PR A 1
H42B H 0.4207 -0.0622 0.3267 0.133 Uiso 0.603(8) 1 calc PR A 1
C44A C 0.3727(13) 0.1069(11) 0.4042(10) 0.137(3) Uani 0.603(8) 1 d PDU A 1
H44A H 0.4006 0.1405 0.3652 0.165 Uiso 0.603(8) 1 calc PR A 1
H44B H 0.3348 0.1471 0.4233 0.165 Uiso 0.603(8) 1 calc PR A 1
C45A C 0.4271(11) 0.0808(15) 0.4801(12) 0.145(3) Uani 0.603(8) 1 d PDU A 1
H45A H 0.4781 0.0922 0.4663 0.174 Uiso 0.603(8) 1 calc PR A 1
H45D H 0.4226 0.0164 0.4894 0.174 Uiso 0.603(8) 1 calc PR A 1
C46A C 0.4153(17) 0.1302(18) 0.5628(11) 0.168(5) Uani 0.603(8) 1 d PDU A 1
H46A H 0.4494 0.1062 0.6072 0.251 Uiso 0.603(8) 1 calc PR A 1
H46B H 0.3643 0.1215 0.5762 0.251 Uiso 0.603(8) 1 calc PR A 1
H46C H 0.4248 0.1935 0.5564 0.251 Uiso 0.603(8) 1 calc PR A 1
N2B N 0.3090(15) -0.1655(15) 0.2736(15) 0.0675(17) Uani 0.397(8) 1 d PDU A 2
N1B N 0.2256(12) -0.2714(12) 0.2512(11) 0.0592(18) Uani 0.397(8) 1 d PDU A 2
C40B C 0.1680(12) -0.3193(15) 0.2003(13) 0.077(3) Uani 0.397(8) 1 d PDU A 2
H40D H 0.1606 -0.2913 0.1460 0.116 Uiso 0.397(8) 1 calc PR A 2
H40E H 0.1218 -0.3176 0.2268 0.116 Uiso 0.397(8) 1 calc PR A 2
H40F H 0.1833 -0.3809 0.1940 0.116 Uiso 0.397(8) 1 calc PR A 2
C37B C 0.2572(13) -0.2854(13) 0.3285(12) 0.057(2) Uani 0.397(8) 1 d PDU A 2
H37B H 0.2455 -0.3302 0.3659 0.068 Uiso 0.397(8) 1 calc PR A 2
C38B C 0.3133(14) -0.2163(15) 0.3415(12) 0.066(2) Uani 0.397(8) 1 d PDU A 2
H38B H 0.3466 -0.2086 0.3892 0.079 Uiso 0.397(8) 1 calc PR A 2
C41B C 0.3559(13) -0.0866(13) 0.2521(17) 0.091(2) Uani 0.397(8) 1 d PDU A 2
H41C H 0.3481 -0.0806 0.1916 0.109 Uiso 0.397(8) 1 calc PR A 2
H41D H 0.4078 -0.1057 0.2644 0.109 Uiso 0.397(8) 1 calc PR A 2
C42B C 0.352(2) 0.0102(16) 0.2870(14) 0.111(2) Uani 0.397(8) 1 d PDU A 2
H42C H 0.2997 0.0277 0.2837 0.133 Uiso 0.397(8) 1 calc PR A 2
H42D H 0.3768 0.0497 0.2494 0.133 Uiso 0.397(8) 1 calc PR A 2
C39B C 0.2466(19) -0.1932(18) 0.2234(18) 0.0576(18) Uani 0.397(8) 1 d PDU A 2
H39B H 0.2233 -0.1618 0.1778 0.069 Uiso 0.397(8) 1 calc PR A 2
C44B C 0.3345(14) 0.077(2) 0.4377(16) 0.137(3) Uani 0.397(8) 1 d PDU A 2
H44C H 0.2936 0.1051 0.4027 0.165 Uiso 0.397(8) 1 calc PR A 2
H44D H 0.3124 0.0302 0.4700 0.165 Uiso 0.397(8) 1 calc PR A 2
C43B C 0.3873(15) 0.030(2) 0.3784(15) 0.123(3) Uani 0.397(8) 1 d PDU A 2
H43C H 0.4044 -0.0263 0.4040 0.148 Uiso 0.397(8) 1 calc PR A 2
H43D H 0.4313 0.0682 0.3750 0.148 Uiso 0.397(8) 1 calc PR A 2
C45B C 0.3677(17) 0.149(2) 0.500(2) 0.145(3) Uani 0.397(8) 1 d PDU A 2
H45B H 0.3444 0.1421 0.5519 0.174 Uiso 0.397(8) 1 calc PR A 2
H45C H 0.3541 0.2079 0.4772 0.174 Uiso 0.397(8) 1 calc PR A 2
C46B C 0.4545(17) 0.146(3) 0.520(2) 0.168(5) Uani 0.397(8) 1 d PDU A 2
H46G H 0.4701 0.1940 0.5572 0.251 Uiso 0.397(8) 1 calc PR A 2
H46D H 0.4784 0.1519 0.4686 0.251 Uiso 0.397(8) 1 calc PR A 2
H46E H 0.4686 0.0889 0.5457 0.251 Uiso 0.397(8) 1 calc PR A 2
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'
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
O7 Sm1 O1 80.28(13) 4_565 .
O7 Sm1 O5 147.22(15) 4_565 4_566
O1 Sm1 O5 77.96(15) . 4_566
O7 Sm1 O3 82.24(14) 4_565 .
O1 Sm1 O3 97.98(16) . .
O5 Sm1 O3 76.88(14) 4_566 .
O7 Sm1 O6 77.35(14) 4_565 2_644
O1 Sm1 O6 80.80(16) . 2_644
O5 Sm1 O6 122.33(14) 4_566 2_644
O3 Sm1 O6 159.47(14) . 2_644
O7 Sm1 O2 140.15(15) 4_565 3_655
O1 Sm1 O2 124.75(14) . 3_655
O5 Sm1 O2 72.60(15) 4_566 3_655
O3 Sm1 O2 118.64(16) . 3_655
O6 Sm1 O2 77.26(15) 2_644 3_655
O7 Sm1 Cl1 76.73(9) 4_565 .
O1 Sm1 Cl1 156.68(10) . .
O5 Sm1 Cl1 124.46(12) 4_566 .
O3 Sm1 Cl1 82.87(11) . .
O6 Sm1 Cl1 90.32(11) 2_644 .
O2 Sm1 Cl1 73.22(10) 3_655 .
O11 Sm2 O4 99.17(14) 4_565 .
O11 Sm2 O10 79.59(15) 4_565 3
O4 Sm2 O10 154.42(14) . 3
O11 Sm2 O8 80.58(13) 4_565 4_565
O4 Sm2 O8 76.42(13) . 4_565
O10 Sm2 O8 78.19(13) 3 4_565
O11 Sm2 O9 74.70(13) 4_565 .
O4 Sm2 O9 73.68(13) . .
O10 Sm2 O9 129.20(13) 3 .
O8 Sm2 O9 137.12(14) 4_565 .
O11 Sm2 O12 122.82(13) 4_565 2_545
O4 Sm2 O12 114.84(15) . 2_545
O10 Sm2 O12 86.01(15) 3 2_545
O8 Sm2 O12 148.98(14) 4_565 2_545
O9 Sm2 O12 72.95(15) . 2_545
O11 Sm2 Cl1 161.83(10) 4_565 .
O4 Sm2 Cl1 83.28(10) . .
O10 Sm2 Cl1 90.43(10) 3 .
O8 Sm2 Cl1 82.54(9) 4_565 .
O9 Sm2 Cl1 122.91(10) . .
O12 Sm2 Cl1 70.94(9) 2_545 .
O11 Sm2 C36 100.42(14) 4_565 2_545
O4 Sm2 C36 128.51(15) . 2_545
O10 Sm2 C36 76.27(15) 3 2_545
O8 Sm2 C36 153.78(14) 4_565 2_545
O9 Sm2 C36 66.54(14) . 2_545
O12 Sm2 C36 22.79(13) 2_545 2_545
Cl1 Sm2 C36 91.79(10) . 2_545
Sm2 Cl1 Sm1 111.59(4) . .
C1 O1 Sm1 143.5(3) . .
C1 O2 Sm1 143.7(4) . 3_655
C13 O3 Sm1 138.4(3) . .
C12 O5 Sm1 164.1(4) . 4_565
C13 O4 Sm2 144.0(4) . .
C12 O6 Sm1 127.5(3) . 2_654
C24 O7 Sm1 160.6(3) . 4_566
C24 O8 Sm2 132.0(3) . 4_566
C25 O9 Sm2 136.8(3) . .
C25 O10 Sm2 140.3(4) . 3
C36 O11 Sm2 161.3(4) . 4_566
C36 O12 Sm2 108.7(3) . 2
O1 C1 O2 126.2(5) . .
O1 C1 C2 116.5(4) . .
O2 C1 C2 117.2(5) . .
C3 C2 C7 120.1(4) . .
C3 C2 C1 116.5(5) . .
C7 C2 C1 123.4(4) . .
C2 C3 C4 120.4(5) . .
C2 C3 H3A 119.8 . .
C4 C3 H3A 119.8 . .
C5 C4 C3 121.4(5) . .
C5 C4 H4A 119.3 . .
C3 C4 H4A 119.3 . .
C4 C5 C6 119.8(4) . .
C4 C5 C12 117.1(4) . .
C6 C5 C12 123.0(4) . .
C11 C6 C7 119.2(4) . .
C11 C6 C5 122.2(4) . .
C7 C6 C5 118.5(4) . .
C8 C7 C6 118.2(5) . .
C8 C7 C2 122.2(4) . .
C6 C7 C2 119.6(4) . .
C9 C8 C7 121.3(5) . .
C9 C8 H8A 119.3 . .
C7 C8 H8A 119.3 . .
C8 C9 C10 119.9(5) . .
C8 C9 H9A 120.0 . .
C10 C9 H9A 120.0 . .
C11 C10 C9 120.7(5) . .
C11 C10 H10A 119.6 . .
C9 C10 H10A 119.6 . .
C10 C11 C6 120.6(5) . .
C10 C11 H11A 119.7 . .
C6 C11 H11A 119.7 . .
O6 C12 O5 124.0(5) . .
O6 C12 C5 118.5(5) . .
O5 C12 C5 117.5(5) . .
O4 C13 O3 123.9(5) . .
O4 C13 C14 118.9(5) . .
O3 C13 C14 117.1(4) . .
C15 C14 C19 119.3(5) . .
C15 C14 C13 117.0(5) . .
C19 C14 C13 123.7(5) . .
C14 C15 C16 122.3(5) . .
C14 C15 H15A 118.8 . .
C16 C15 H15A 118.8 . .
C17 C16 C15 120.7(5) . .
C17 C16 H16A 119.7 . .
C15 C16 H16A 119.7 . .
C16 C17 C18 120.0(5) . .
C16 C17 C24 115.5(4) . .
C18 C17 C24 124.5(4) . .
C23 C18 C17 123.1(4) . .
C23 C18 C19 118.0(4) . .
C17 C18 C19 118.9(4) . .
C20 C19 C14 123.2(5) . .
C20 C19 C18 118.0(5) . .
C14 C19 C18 118.7(4) . .
C21 C20 C19 121.6(5) . .
C21 C20 H20A 119.2 . .
C19 C20 H20A 119.2 . .
C20 C21 C22 120.5(5) . .
C20 C21 H21A 119.7 . .
C22 C21 H21A 119.7 . .
C23 C22 C21 120.4(5) . .
C23 C22 H22A 119.8 . .
C21 C22 H22A 119.8 . .
C22 C23 C18 121.4(5) . .
C22 C23 H23A 119.3 . .
C18 C23 H23A 119.3 . .
O7 C24 O8 126.0(5) . .
O7 C24 C17 114.6(4) . .
O8 C24 C17 119.4(4) . .
O9 C25 O10 125.1(5) . .
O9 C25 C26 118.4(5) . .
O10 C25 C26 116.4(5) . .
C27 C26 C31 120.3(5) . .
C27 C26 C25 118.5(5) . .
C31 C26 C25 121.0(5) . .
C26 C27 C28 121.1(5) . .
C26 C27 H27A 119.4 . .
C28 C27 H27A 119.4 . .
C29 C28 C27 120.2(5) . .
C29 C28 H28A 119.9 . .
C27 C28 H28A 119.9 . .
C28 C29 C30 120.6(5) . .
C28 C29 C36 118.8(5) . .
C30 C29 C36 120.4(5) . .
C35 C30 C29 122.7(5) . .
C35 C30 C31 118.1(5) . .
C29 C30 C31 119.1(5) . .
C32 C31 C26 122.8(5) . .
C32 C31 C30 119.1(5) . .
C26 C31 C30 118.0(5) . .
C33 C32 C31 121.0(6) . .
C33 C32 H32A 119.5 . .
C31 C32 H32A 119.5 . .
C32 C33 C34 120.2(6) . .
C32 C33 H33A 119.9 . .
C34 C33 H33A 119.9 . .
C35 C34 C33 121.3(6) . .
C35 C34 H34A 119.4 . .
C33 C34 H34A 119.4 . .
C34 C35 C30 120.3(6) . .
C34 C35 H35A 119.9 . .
C30 C35 H35A 119.9 . .
O12 C36 O11 122.0(5) . .
O12 C36 C29 118.4(5) . .
O11 C36 C29 119.5(5) . .
O12 C36 Sm2 48.5(3) . 2
O11 C36 Sm2 74.0(3) . 2
C29 C36 Sm2 165.8(4) . 2
C39A N1A C37A 109.1(11) . .
C39A N1A C40A 122.6(11) . .
C37A N1A C40A 127.3(10) . .
C38A N2A C39A 107.9(10) . .
C38A N2A C41A 127.8(12) . .
C39A N2A C41A 124.2(9) . .
N1A C37A C38A 106.2(11) . .
N1A C37A H37A 126.9 . .
C38A C37A H37A 126.9 . .
N2A C38A C37A 106.4(11) . .
N2A C38A H38A 126.8 . .
C37A C38A H38A 126.8 . .
N1A C39A N2A 108.5(10) . .
N1A C39A H39A 125.7 . .
N2A C39A H39A 125.7 . .
N2A C41A C42A 108.6(14) . .
N2A C41A H41A 110.0 . .
C42A C41A H41A 110.0 . .
N2A C41A H41B 110.0 . .
C42A C41A H41B 110.0 . .
H41A C41A H41B 108.3 . .
C44A C43A C42A 107.8(11) . .
C44A C43A H43A 110.2 . .
C42A C43A H43A 110.2 . .
C44A C43A H43B 110.2 . .
C42A C43A H43B 110.2 . .
H43A C43A H43B 108.5 . .
C41A C42A C43A 94.9(14) . .
C41A C42A H42A 112.8 . .
C43A C42A H42A 112.8 . .
C41A C42A H42B 112.8 . .
C43A C42A H42B 112.8 . .
H42A C42A H42B 110.2 . .
C45A C44A C43A 115.9(13) . .
C45A C44A H44A 108.3 . .
C43A C44A H44A 108.3 . .
C45A C44A H44B 108.3 . .
C43A C44A H44B 108.3 . .
H44A C44A H44B 107.4 . .
C44A C45A C46A 115.7(12) . .
C44A C45A H45A 108.4 . .
C46A C45A H45A 108.4 . .
C44A C45A H45D 108.4 . .
C46A C45A H45D 108.4 . .
H45A C45A H45D 107.4 . .
C45A C46A H46A 109.5 . .
C45A C46A H46B 109.5 . .
H46A C46A H46B 109.5 . .
C45A C46A H46C 109.5 . .
H46A C46A H46C 109.5 . .
H46B C46A H46C 109.5 . .
C38B N2B C39B 107.2(11) . .
C38B N2B C41B 130.0(15) . .
C39B N2B C41B 122.6(11) . .
C39B N1B C37B 110.1(17) . .
C39B N1B C40B 117.1(16) . .
C37B N1B C40B 132.2(13) . .
N1B C40B H40D 109.5 . .
N1B C40B H40E 109.5 . .
H40D C40B H40E 109.5 . .
N1B C40B H40F 109.5 . .
H40D C40B H40F 109.5 . .
H40E C40B H40F 109.5 . .
N1B C37B C38B 104.9(16) . .
N1B C37B H37B 127.6 . .
C38B C37B H37B 127.6 . .
N2B C38B C37B 107.4(13) . .
N2B C38B H38B 126.3 . .
C37B C38B H38B 126.3 . .
N2B C41B C42B 127(2) . .
N2B C41B H41C 105.6 . .
C42B C41B H41C 105.6 . .
N2B C41B H41D 105.6 . .
C42B C41B H41D 105.6 . .
H41C C41B H41D 106.1 . .
C41B C42B C43B 119(2) . .
C41B C42B H42C 107.5 . .
C43B C42B H42C 107.5 . .
C41B C42B H42D 107.5 . .
C43B C42B H42D 107.5 . .
H42C C42B H42D 107.0 . .
N1B C39B N2B 107.9(14) . .
N1B C39B H39B 126.1 . .
N2B C39B H39B 126.1 . .
C45B C44B C43B 118.8(14) . .
C45B C44B H44C 107.6 . .
C43B C44B H44C 107.6 . .
C45B C44B H44D 107.6 . .
C43B C44B H44D 107.6 . .
H44C C44B H44D 107.0 . .
C44B C43B C42B 116.2(15) . .
C44B C43B H43C 108.2 . .
C42B C43B H43C 108.2 . .
C44B C43B H43D 108.2 . .
C42B C43B H43D 108.2 . .
H43C C43B H43D 107.4 . .
C44B C45B C46B 115.6(12) . .
C44B C45B H45B 108.4 . .
C46B C45B H45B 108.4 . .
C44B C45B H45C 108.4 . .
C46B C45B H45C 108.4 . .
H45B C45B H45C 107.5 . .
C45B C46B H46G 109.5 . .
C45B C46B H46D 109.5 . .
H46G C46B H46D 109.5 . .
C45B C46B H46E 109.5 . .
H46G C46B H46E 109.5 . .
H46D C46B H46E 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 O7 2.336(3) 4_565
Sm1 O1 2.347(4) .
Sm1 O5 2.351(4) 4_566
Sm1 O3 2.361(4) .
Sm1 O6 2.361(4) 2_644
Sm1 O2 2.377(4) 3_655
Sm1 Cl1 2.8428(13) .
Sm2 O11 2.320(3) 4_565
Sm2 O4 2.324(3) .
Sm2 O10 2.342(3) 3
Sm2 O8 2.394(3) 4_565
Sm2 O9 2.412(4) .
Sm2 O12 2.424(4) 2_545
Sm2 Cl1 2.8185(12) .
Sm2 C36 3.064(5) 2_545
O1 C1 1.240(6) .
O2 C1 1.252(6) .
O2 Sm1 2.377(4) 3_655
O3 C13 1.258(6) .
O5 C12 1.251(6) .
O5 Sm1 2.351(4) 4_565
O4 C13 1.255(6) .
O6 C12 1.243(6) .
O6 Sm1 2.361(4) 2_654
O7 C24 1.241(6) .
O7 Sm1 2.336(3) 4_566
O8 C24 1.256(6) .
O8 Sm2 2.394(3) 4_566
O9 C25 1.253(7) .
O10 C25 1.256(6) .
O10 Sm2 2.342(3) 3
O11 C36 1.257(6) .
O11 Sm2 2.320(3) 4_566
O12 C36 1.253(7) .
O12 Sm2 2.424(4) 2
C1 C2 1.516(7) .
C2 C3 1.366(7) .
C2 C7 1.424(7) .
C3 C4 1.414(7) .
C3 H3A 0.9300 .
C4 C5 1.357(7) .
C4 H4A 0.9300 .
C5 C6 1.440(7) .
C5 C12 1.500(6) .
C6 C11 1.417(7) .
C6 C7 1.420(7) .
C7 C8 1.420(7) .
C8 C9 1.362(8) .
C8 H8A 0.9300 .
C9 C10 1.411(8) .
C9 H9A 0.9300 .
C10 C11 1.358(8) .
C10 H10A 0.9300 .
C11 H11A 0.9300 .
C13 C14 1.507(7) .
C14 C15 1.366(7) .
C14 C19 1.427(7) .
C15 C16 1.399(8) .
C15 H15A 0.9300 .
C16 C17 1.362(7) .
C16 H16A 0.9300 .
C17 C18 1.431(6) .
C17 C24 1.517(6) .
C18 C23 1.419(7) .
C18 C19 1.446(6) .
C19 C20 1.410(7) .
C20 C21 1.360(8) .
C20 H20A 0.9300 .
C21 C22 1.396(8) .
C21 H21A 0.9300 .
C22 C23 1.358(7) .
C22 H22A 0.9300 .
C23 H23A 0.9300 .
C25 C26 1.498(7) .
C26 C27 1.359(8) .
C26 C31 1.431(8) .
C27 C28 1.417(7) .
C27 H27A 0.9300 .
C28 C29 1.351(8) .
C28 H28A 0.9300 .
C29 C30 1.426(7) .
C29 C36 1.499(7) .
C30 C35 1.424(8) .
C30 C31 1.431(7) .
C31 C32 1.408(8) .
C32 C33 1.356(9) .
C32 H32A 0.9300 .
C33 C34 1.399(10) .
C33 H33A 0.9300 .
C34 C35 1.359(9) .
C34 H34A 0.9300 .
C35 H35A 0.9300 .
C36 Sm2 3.064(5) 2
N1A C39A 1.311(9) .
N1A C37A 1.334(8) .
N1A C40A 1.456(13) .
N2A C38A 1.315(8) .
N2A C39A 1.370(12) .
N2A C41A 1.488(13) .
C37A C38A 1.432(15) .
C37A H37A 0.9300 .
C38A H38A 0.9300 .
C39A H39A 0.9300 .
C40A H40A 0.9600 .
C40A H40B 0.9600 .
C40A H40C 0.9600 .
C41A C42A 1.541(10) .
C41A H41A 0.9700 .
C41A H41B 0.9700 .
C43A C44A 1.564(10) .
C43A C42A 1.575(10) .
C43A H43A 0.9700 .
C43A H43B 0.9700 .
C42A H42A 0.9700 .
C42A H42B 0.9700 .
C44A C45A 1.533(10) .
C44A H44A 0.9700 .
C44A H44B 0.9700 .
C45A C46A 1.542(10) .
C45A H45A 0.9700 .
C45A H45D 0.9700 .
C46A H46A 0.9600 .
C46A H46B 0.9600 .
C46A H46C 0.9600 .
N2B C38B 1.317(9) .
N2B C39B 1.374(13) .
N2B C41B 1.495(14) .
N1B C39B 1.308(9) .
N1B C37B 1.327(9) .
N1B C40B 1.438(13) .
C40B H40D 0.9600 .
C40B H40E 0.9600 .
C40B H40F 0.9600 .
C37B C38B 1.433(16) .
C37B H37B 0.9300 .
C38B H38B 0.9300 .
C41B C42B 1.542(10) .
C41B H41C 0.9700 .
C41B H41D 0.9700 .
C42B C43B 1.566(10) .
C42B H42C 0.9700 .
C42B H42D 0.9700 .
C39B H39B 0.9300 .
C44B C45B 1.536(10) .
C44B C43B 1.557(10) .
C44B H44C 0.9700 .
C44B H44D 0.9700 .
C43B H43C 0.9700 .
C43B H43D 0.9700 .
C45B C46B 1.550(10) .
C45B H45B 0.9700 .
C45B H45C 0.9700 .
C46B H46G 0.9600 .
C46B H46D 0.9600 .
C46B H46E 0.9600 .
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
O11 Sm2 Cl1 Sm1 74.0(3) 4_565 .
O4 Sm2 Cl1 Sm1 -24.93(11) . .
O10 Sm2 Cl1 Sm1 130.22(11) 3 .
O8 Sm2 Cl1 Sm1 52.19(10) 4_565 .
O9 Sm2 Cl1 Sm1 -90.52(12) . .
O12 Sm2 Cl1 Sm1 -144.15(13) 2_545 .
C36 Sm2 Cl1 Sm1 -153.51(12) 2_545 .
O7 Sm1 Cl1 Sm2 -39.63(11) 4_565 .
O1 Sm1 Cl1 Sm2 -49.6(3) . .
O5 Sm1 Cl1 Sm2 112.73(13) 4_566 .
O3 Sm1 Cl1 Sm2 44.04(12) . .
O6 Sm1 Cl1 Sm2 -116.54(11) 2_644 .
O2 Sm1 Cl1 Sm2 166.87(13) 3_655 .
O7 Sm1 O1 C1 -154.4(7) 4_565 .
O5 Sm1 O1 C1 50.3(7) 4_566 .
O3 Sm1 O1 C1 125.0(7) . .
O6 Sm1 O1 C1 -75.7(7) 2_644 .
O2 Sm1 O1 C1 -8.3(7) 3_655 .
Cl1 Sm1 O1 C1 -144.5(5) . .
O7 Sm1 O3 C13 29.5(6) 4_565 .
O1 Sm1 O3 C13 108.5(6) . .
O5 Sm1 O3 C13 -175.9(6) 4_566 .
O6 Sm1 O3 C13 23.4(9) 2_644 .
O2 Sm1 O3 C13 -114.4(6) 3_655 .
Cl1 Sm1 O3 C13 -48.0(6) . .
O11 Sm2 O4 C13 159.9(6) 4_565 .
O10 Sm2 O4 C13 -115.1(6) 3 .
O8 Sm2 O4 C13 -122.2(6) 4_565 .
O9 Sm2 O4 C13 88.9(6) . .
O12 Sm2 O4 C13 27.1(6) 2_545 .
Cl1 Sm2 O4 C13 -38.3(6) . .
C36 Sm2 O4 C13 48.7(6) 2_545 .
O11 Sm2 O9 C25 18.4(5) 4_565 .
O4 Sm2 O9 C25 123.0(6) . .
O10 Sm2 O9 C25 -43.9(6) 3 .
O8 Sm2 O9 C25 75.5(6) 4_565 .
O12 Sm2 O9 C25 -113.8(5) 2_545 .
Cl1 Sm2 O9 C25 -166.5(5) . .
C36 Sm2 O9 C25 -90.4(5) 2_545 .
Sm1 O1 C1 O2 -4.6(11) . .
Sm1 O1 C1 C2 172.5(4) . .
Sm1 O2 C1 O1 19.6(11) 3_655 .
Sm1 O2 C1 C2 -157.6(5) 3_655 .
O1 C1 C2 C3 -41.4(8) . .
O2 C1 C2 C3 136.0(6) . .
O1 C1 C2 C7 138.5(6) . .
O2 C1 C2 C7 -44.1(8) . .
C7 C2 C3 C4 1.9(9) . .
C1 C2 C3 C4 -178.2(5) . .
C2 C3 C4 C5 -0.7(9) . .
C3 C4 C5 C6 -1.9(9) . .
C3 C4 C5 C12 175.2(5) . .
C4 C5 C6 C11 -174.6(5) . .
C12 C5 C6 C11 8.5(8) . .
C4 C5 C6 C7 3.2(8) . .
C12 C5 C6 C7 -173.8(5) . .
C11 C6 C7 C8 -2.1(8) . .
C5 C6 C7 C8 -179.9(5) . .
C11 C6 C7 C2 175.9(5) . .
C5 C6 C7 C2 -2.0(7) . .
C3 C2 C7 C8 177.4(5) . .
C1 C2 C7 C8 -2.5(8) . .
C3 C2 C7 C6 -0.5(8) . .
C1 C2 C7 C6 179.6(5) . .
C6 C7 C8 C9 1.4(9) . .
C2 C7 C8 C9 -176.5(6) . .
C7 C8 C9 C10 0.1(10) . .
C8 C9 C10 C11 -0.9(10) . .
C9 C10 C11 C6 0.1(10) . .
C7 C6 C11 C10 1.4(8) . .
C5 C6 C11 C10 179.2(6) . .
Sm1 O6 C12 O5 0.4(9) 2_654 .
Sm1 O6 C12 C5 179.4(4) 2_654 .
Sm1 O5 C12 O6 27.5(19) 4_565 .
Sm1 O5 C12 C5 -151.5(12) 4_565 .
C4 C5 C12 O6 -141.4(6) . .
C6 C5 C12 O6 35.6(8) . .
C4 C5 C12 O5 37.7(8) . .
C6 C5 C12 O5 -145.3(5) . .
Sm2 O4 C13 O3 63.2(9) . .
Sm2 O4 C13 C14 -113.5(6) . .
Sm1 O3 C13 O4 5.0(10) . .
Sm1 O3 C13 C14 -178.3(4) . .
O4 C13 C14 C15 143.1(6) . .
O3 C13 C14 C15 -33.8(8) . .
O4 C13 C14 C19 -35.2(8) . .
O3 C13 C14 C19 147.8(5) . .
C19 C14 C15 C16 0.4(9) . .
C13 C14 C15 C16 -178.0(6) . .
C14 C15 C16 C17 1.2(10) . .
C15 C16 C17 C18 -0.5(9) . .
C15 C16 C17 C24 -180.0(5) . .
C16 C17 C18 C23 -179.0(5) . .
C24 C17 C18 C23 0.4(8) . .
C16 C17 C18 C19 -1.7(8) . .
C24 C17 C18 C19 177.7(5) . .
C15 C14 C19 C20 175.7(6) . .
C13 C14 C19 C20 -6.0(8) . .
C15 C14 C19 C18 -2.6(8) . .
C13 C14 C19 C18 175.7(5) . .
C23 C18 C19 C20 2.3(7) . .
C17 C18 C19 C20 -175.2(5) . .
C23 C18 C19 C14 -179.3(5) . .
C17 C18 C19 C14 3.3(7) . .
C14 C19 C20 C21 -179.5(6) . .
C18 C19 C20 C21 -1.1(8) . .
C19 C20 C21 C22 -0.1(10) . .
C20 C21 C22 C23 0.1(10) . .
C21 C22 C23 C18 1.1(9) . .
C17 C18 C23 C22 175.0(5) . .
C19 C18 C23 C22 -2.3(8) . .
Sm1 O7 C24 O8 8.2(15) 4_566 .
Sm1 O7 C24 C17 -171.1(9) 4_566 .
Sm2 O8 C24 O7 -33.1(8) 4_566 .
Sm2 O8 C24 C17 146.2(4) 4_566 .
C16 C17 C24 O7 33.7(7) . .
C18 C17 C24 O7 -145.7(5) . .
C16 C17 C24 O8 -145.6(5) . .
C18 C17 C24 O8 35.0(8) . .
Sm2 O9 C25 O10 29.6(9) . .
Sm2 O9 C25 C26 -151.5(4) . .
Sm2 O10 C25 O9 4.6(10) 3 .
Sm2 O10 C25 C26 -174.3(4) 3 .
O9 C25 C26 C27 -48.1(7) . .
O10 C25 C26 C27 130.8(6) . .
O9 C25 C26 C31 137.7(5) . .
O10 C25 C26 C31 -43.3(7) . .
C31 C26 C27 C28 6.2(9) . .
C25 C26 C27 C28 -168.0(5) . .
C26 C27 C28 C29 0.3(9) . .
C27 C28 C29 C30 -7.2(9) . .
C27 C28 C29 C36 168.7(5) . .
C28 C29 C30 C35 -170.7(6) . .
C36 C29 C30 C35 13.5(8) . .
C28 C29 C30 C31 7.5(8) . .
C36 C29 C30 C31 -168.3(5) . .
C27 C26 C31 C32 171.8(6) . .
C25 C26 C31 C32 -14.2(8) . .
C27 C26 C31 C30 -5.5(8) . .
C25 C26 C31 C30 168.5(5) . .
C35 C30 C31 C32 -0.3(8) . .
C29 C30 C31 C32 -178.6(5) . .
C35 C30 C31 C26 177.1(5) . .
C29 C30 C31 C26 -1.2(7) . .
C26 C31 C32 C33 -175.5(6) . .
C30 C31 C32 C33 1.8(9) . .
C31 C32 C33 C34 -1.9(10) . .
C32 C33 C34 C35 0.5(11) . .
C33 C34 C35 C30 1.1(10) . .
C29 C30 C35 C34 177.1(6) . .
C31 C30 C35 C34 -1.1(9) . .
Sm2 O12 C36 O11 9.7(7) 2 .
Sm2 O12 C36 C29 -173.2(4) 2 .
Sm2 O11 C36 O12 -112.6(11) 4_566 .
Sm2 O11 C36 C29 70.3(14) 4_566 .
Sm2 O11 C36 Sm2 -105.0(12) 4_566 2
C28 C29 C36 O12 -133.4(6) . .
C30 C29 C36 O12 42.5(8) . .
C28 C29 C36 O11 43.8(8) . .
C30 C29 C36 O11 -140.3(5) . .
C28 C29 C36 Sm2 -154.7(13) . 2
C30 C29 C36 Sm2 21.2(18) . 2
C39A N1A C37A C38A 6(2) . .
C40A N1A C37A C38A 174.8(15) . .
C39A N2A C38A C37A -10(3) . .
C41A N2A C38A C37A 174(2) . .
N1A C37A C38A N2A 2.7(19) . .
C37A N1A C39A N2A -13(3) . .
C40A N1A C39A N2A 178.1(19) . .
C38A N2A C39A N1A 14(3) . .
C41A N2A C39A N1A -170(2) . .
C38A N2A C41A C42A -3(3) . .
C39A N2A C41A C42A -178(2) . .
N2A C41A C42A C43A -85(2) . .
C44A C43A C42A C41A -156.7(14) . .
C42A C43A C44A C45A -79(2) . .
C43A C44A C45A C46A -128(2) . .
C39B N1B C37B C38B -12(3) . .
C40B N1B C37B C38B 177(3) . .
C39B N2B C38B C37B 7(4) . .
C41B N2B C38B C37B -177(3) . .
N1B C37B C38B N2B 2(3) . .
C38B N2B C41B C42B -76(4) . .
C39B N2B C41B C42B 99(4) . .
N2B C41B C42B C43B 75(4) . .
C37B N1B C39B N2B 17(4) . .
C40B N1B C39B N2B -171(3) . .
C38B N2B C39B N1B -15(5) . .
C41B N2B C39B N1B 170(3) . .
C45B C44B C43B C42B -142(3) . .
C41B C42B C43B C44B -126(3) . .
C43B C44B C45B C46B -20(5) . .
