#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/84/7108434.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_7108434
loop_
_publ_author_name
'Han-Yuan Gong'
'Brett M. Rambo'
'Cory Nelson'
'Vincent M. Lynch'
'Xiaoyang Zhu'
'Jonathan L. Sessler'
_publ_section_title
;
 Rare-earth cation effects on three-dimensional metal-organic rotaxane
 framework (MORF) self assembly
;
_journal_name_full               Chem.Commun.
_journal_page_first              10186
_journal_page_last               10188
_journal_paper_doi               10.1039/C2CC34200F
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C81 H94 N11 O37.5 Sm2'
_chemical_formula_weight         2122.37
_chemical_name_common
;
cyclo(2)(2,6-di(1H-imidazol-1-yl)pyridine)(2)(1,4-
dimethylenebenzene)_ 5 terepht
;
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 97.17(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.003(5)
_cell_length_b                   11.365(2)
_cell_length_c                   32.883(7)
_cell_measurement_reflns_used    15123
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      0.99
_cell_volume                     8900(3)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics
;
XP, Shelxtl-Plus Version 5.1, Bruker AXS, 1998.
;
_computing_publication_material
;
XCIF, Shelxtl-Plus Version 5.1, Bruker AXS, 1998.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       dtprofit.ref
_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  0.0588
_diffrn_reflns_av_sigmaI/netI    0.0696
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            57678
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         0.99
_exptl_absorpt_coefficient_mu    1.403
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7225
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Sheldrick, G. M. (1996). SADABS. University of Göttingen, Germany.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4324
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.383
_refine_diff_density_min         -1.477
_refine_diff_density_rms         0.197
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1168
_refine_ls_number_reflns         15123
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_gt           0.0664
_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)+(0.1500P)²+45.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2129
_refine_ls_wR_factor_ref         0.2311
_reflns_number_gt                12276
_reflns_number_total             15123
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc34200f.txt
_cod_data_source_block           MORF_Sm
_cod_original_sg_symbol_H-M      P21/n
_cod_original_formula_sum        'C81 H94 N11 O37.50 Sm2'
_cod_database_code               7108434
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.587905(16) 0.75991(4) 0.372725(11) 0.01844(15) Uani 1 1 d .
Sm2 Sm 0.871553(15) 0.26873(4) 0.601544(11) 0.01619(15) Uani 1 1 d .
O1W O 0.5891(3) 0.8794(6) 0.31157(17) 0.0341(15) Uani 1 1 d .
O1 O 0.4995(2) 0.7127(5) 0.32325(17) 0.0292(13) Uani 1 1 d .
O2 O 0.5754(2) 0.6033(6) 0.31958(16) 0.0292(14) Uani 1 1 d .
O2W O 0.8266(2) 0.4143(5) 0.63945(16) 0.0264(13) Uani 1 1 d .
O3 O 0.5350(2) 0.5927(5) 0.39948(15) 0.0235(12) Uani 1 1 d .
O3W O 0.3359(7) 1.3566(16) 0.4211(5) 0.070(5) Uani 0.50 1 d P
O4 O 0.5931(2) 0.6866(5) 0.44603(15) 0.0203(11) Uani 1 1 d .
O4W O 0.2785(7) 1.3042(12) 0.3782(4) 0.046(4) Uani 0.50 1 d P
O5 O 0.5240(2) 0.8827(5) 0.39905(15) 0.0261(13) Uani 1 1 d .
O5W O 0.7611(4) 0.0576(14) 0.6757(3) 0.123(6) Uani 1 1 d .
O6 O 0.4629(2) 1.0314(5) 0.38794(15) 0.0257(12) Uani 1 1 d .
O6W O 0.5944(4) 0.1834(12) 0.1927(3) 0.098(4) Uani 1 1 d .
O7 O 0.6516(3) 0.9062(6) 0.39608(18) 0.0343(14) Uani 1 1 d .
O7W O 0.6850(4) 0.9857(14) 0.3001(3) 0.120(5) Uani 1 1 d .
O8 O 0.7146(3) 1.0351(6) 0.37871(18) 0.0370(15) Uani 1 1 d .
O8W O 0.6707(5) 0.2293(16) 0.2609(4) 0.154(7) Uani 1 1 d .
O9W O 0.6795(4) 0.1139(10) 0.7216(3) 0.089(3) Uani 1 1 d .
O9 O 0.7841(2) 1.1745(6) 0.58657(18) 0.0314(14) Uani 1 1 d .
O10 O 0.7122(2) 1.0670(6) 0.60045(19) 0.0366(15) Uani 1 1 d .
O10W O 0.7306(4) 0.7271(14) 0.2778(3) 0.124(6) Uani 1 1 d .
O11 O 0.6737(2) 0.6649(6) 0.37347(16) 0.0284(13) Uani 1 1 d .
O11W O 0.7019(4) -0.0370(10) 0.7865(2) 0.080(3) Uani 1 1 d .
O12 O 0.7475(2) 0.5866(6) 0.35076(18) 0.0390(16) Uani 1 1 d .
O12W O 0.6597(3) 0.4429(9) 0.3060(3) 0.076(3) Uani 1 1 d .
O13W O 0.4255(3) 0.8974(7) 0.3198(2) 0.0491(19) Uani 1 1 d .
O13 O 0.8276(2) 0.4013(5) 0.55322(16) 0.0297(13) Uani 1 1 d .
O14W O 0.9951(3) 0.4483(6) 0.68642(17) 0.0376(15) Uani 1 1 d .
O14 O 0.7810(2) 0.5506(5) 0.57655(16) 0.0268(13) Uani 1 1 d .
O15 O 0.9296(3) 0.2536(5) 0.66897(18) 0.0295(14) Uani 1 1 d .
O15W O 0.6442(2) 0.8685(6) 0.61011(19) 0.0369(15) Uani 1 1 d .
O16 O 0.8646(2) 0.1194(6) 0.65686(17) 0.0321(14) Uani 1 1 d .
O16W O 0.4974(3) -0.0297(6) 0.26403(19) 0.0443(17) Uani 1 1 d .
O17 O 0.9449(2) 0.1130(5) 0.59197(15) 0.0234(12) Uani 1 1 d .
O17W O 0.7750(12) -0.179(3) 0.6788(9) 0.139(5) Uani 0.50 1 d P
O18 O 0.8905(2) 0.1786(5) 0.53802(15) 0.0207(11) Uani 1 1 d .
O18W O 0.7835(6) -0.1707(14) 0.7577(5) 0.139(5) Uani 1 1 d .
O19 O 0.9472(2) 0.3900(5) 0.59303(15) 0.0249(12) Uani 1 1 d .
O20 O 1.0039(3) 0.5385(6) 0.61141(16) 0.0336(15) Uani 1 1 d .
O21 O 1.1309(5) 0.8144(12) 0.6007(3) 0.116(3) Uani 1 1 d DU
N1 N 0.3707(3) 0.6639(6) 0.3969(2) 0.0247(15) Uani 1 1 d .
N2 N 0.3661(3) 0.5197(6) 0.3546(2) 0.0273(15) Uani 1 1 d .
N3 N 0.4368(3) 0.3864(6) 0.34558(19) 0.0234(15) Uani 1 1 d .
N4 N 0.5141(3) 0.2688(6) 0.3413(2) 0.0226(15) Uani 1 1 d .
N5 N 0.5971(3) 0.2920(6) 0.3737(2) 0.0234(15) Uani 1 1 d .
N6 N 0.8823(3) -0.1852(7) 0.6160(3) 0.0397(19) Uani 1 1 d .
N7 N 0.9596(3) -0.1993(7) 0.6568(2) 0.0312(17) Uani 1 1 d .
N8 N 1.0368(3) -0.0789(6) 0.6591(2) 0.0263(15) Uani 1 1 d .
N9 N 1.1107(3) 0.0476(7) 0.6555(2) 0.0319(17) Uani 1 1 d .
N10 N 1.1159(3) 0.1880(7) 0.6124(3) 0.0400(19) Uani 1 1 d .
N11 N 1.1565(5) 0.6729(13) 0.6490(4) 0.116(3) Uani 1 1 d DU
C1 C 0.3826(3) 0.7214(7) 0.4708(3) 0.0229(17) Uani 1 1 d .
C2 C 0.3940(3) 0.7509(7) 0.4276(3) 0.0253(18) Uani 1 1 d .
H2A H 0.3781 0.8275 0.4201 0.030 Uiso 1 1 calc R
H2B H 0.4343 0.7560 0.4272 0.030 Uiso 1 1 calc R
C3 C 0.4011(3) 0.5851(8) 0.3797(2) 0.0266(18) Uani 1 1 d .
H3A H 0.4400 0.5771 0.3843 0.032 Uiso 1 1 calc R
C4 C 0.3148(3) 0.6484(9) 0.3813(3) 0.035(2) Uani 1 1 d .
H4A H 0.2845 0.6923 0.3881 0.041 Uiso 1 1 calc R
C5 C 0.3122(3) 0.5597(8) 0.3551(3) 0.033(2) Uani 1 1 d .
H5A H 0.2800 0.5301 0.3398 0.039 Uiso 1 1 calc R
C6 C 0.3841(3) 0.4157(7) 0.3336(2) 0.0231(17) Uani 1 1 d .
C7 C 0.3482(3) 0.3564(8) 0.3048(2) 0.0297(19) Uani 1 1 d .
H7A H 0.3114 0.3814 0.2975 0.036 Uiso 1 1 calc R
C8 C 0.3690(4) 0.2593(8) 0.2874(3) 0.031(2) Uani 1 1 d .
H8A H 0.3462 0.2163 0.2678 0.037 Uiso 1 1 calc R
C9 C 0.4244(4) 0.2246(8) 0.2992(3) 0.0298(19) Uani 1 1 d .
H9A H 0.4395 0.1582 0.2881 0.036 Uiso 1 1 calc R
C10 C 0.4555(3) 0.2928(7) 0.3277(2) 0.0228(17) Uani 1 1 d .
C11 C 0.5469(3) 0.3413(8) 0.3661(2) 0.0228(17) Uani 1 1 d .
H11A H 0.5362 0.4132 0.3763 0.027 Uiso 1 1 calc R
C12 C 0.5446(4) 0.1715(8) 0.3323(3) 0.0312(19) Uani 1 1 d .
H12A H 0.5319 0.1088 0.3155 0.037 Uiso 1 1 calc R
C13 C 0.5968(4) 0.1852(8) 0.3528(3) 0.0312(19) Uani 1 1 d .
H13A H 0.6267 0.1332 0.3529 0.037 Uiso 1 1 calc R
C14 C 0.6428(3) 0.3398(9) 0.4033(3) 0.0303(19) Uani 1 1 d .
H14A H 0.6459 0.4239 0.3991 0.036 Uiso 1 1 calc R
H14B H 0.6780 0.3037 0.3987 0.036 Uiso 1 1 calc R
C15 C 0.6323(3) 0.3172(7) 0.4471(2) 0.0224(17) Uani 1 1 d .
C16 C 0.6086(3) 0.2147(7) 0.4588(3) 0.0242(18) Uani 1 1 d .
H16A H 0.5973 0.1576 0.4392 0.029 Uiso 1 1 calc R
C17 C 0.6013(3) 0.1952(7) 0.4989(2) 0.0234(17) Uani 1 1 d .
H17A H 0.5853 0.1248 0.5061 0.028 Uiso 1 1 calc R
C18 C 0.6477(3) 0.4035(7) 0.4767(2) 0.0259(18) Uani 1 1 d .
H18A H 0.6627 0.4746 0.4692 0.031 Uiso 1 1 calc R
C19 C 0.6405(3) 0.3824(8) 0.5174(3) 0.0263(18) Uani 1 1 d .
H19A H 0.6515 0.4395 0.5370 0.032 Uiso 1 1 calc R
C20 C 0.8415(3) -0.1437(9) 0.5818(3) 0.044(3) Uani 1 1 d .
H20A H 0.8382 -0.0588 0.5835 0.053 Uiso 1 1 calc R
H20B H 0.8050 -0.1773 0.5845 0.053 Uiso 1 1 calc R
C21 C 0.9302(3) -0.1324(8) 0.6280(3) 0.0279(19) Uani 1 1 d .
H21A H 0.9419 -0.0609 0.6182 0.033 Uiso 1 1 calc R
C22 C 0.8795(5) -0.2885(9) 0.6364(4) 0.058(3) Uani 1 1 d .
H22A H 0.8502 -0.3426 0.6329 0.069 Uiso 1 1 calc R
C23 C 0.9279(4) -0.2983(9) 0.6631(4) 0.047(3) Uani 1 1 d .
H23A H 0.9375 -0.3589 0.6817 0.057 Uiso 1 1 calc R
C24 C 1.0141(4) -0.1706(8) 0.6757(3) 0.0290(19) Uani 1 1 d .
C25 C 1.0413(4) -0.2354(9) 0.7083(3) 0.043(3) Uani 1 1 d .
H25A H 1.0241 -0.3002 0.7186 0.052 Uiso 1 1 calc R
C26 C 1.0943(4) -0.2009(11) 0.7247(3) 0.052(3) Uani 1 1 d .
H26A H 1.1134 -0.2420 0.7466 0.062 Uiso 1 1 calc R
C27 C 1.1195(4) -0.1030(9) 0.7081(3) 0.038(2) Uani 1 1 d .
H27A H 1.1549 -0.0759 0.7187 0.045 Uiso 1 1 calc R
C28 C 1.0889(3) -0.0508(8) 0.6757(2) 0.0272(18) Uani 1 1 d .
C29 C 1.0814(3) 0.1158(8) 0.6271(3) 0.0294(19) Uani 1 1 d .
H29A H 1.0429 0.1120 0.6192 0.035 Uiso 1 1 calc R
C30 C 1.1666(4) 0.0836(12) 0.6590(5) 0.075(4) Uani 1 1 d .
H30A H 1.1961 0.0535 0.6770 0.090 Uiso 1 1 calc R
C31 C 1.1699(5) 0.1699(12) 0.6315(5) 0.079(5) Uani 1 1 d .
H31A H 1.2021 0.2097 0.6263 0.095 Uiso 1 1 calc R
C32 C 1.0998(5) 0.2731(10) 0.5797(4) 0.049(3) Uani 1 1 d .
H32A H 1.1174 0.3481 0.5872 0.059 Uiso 1 1 calc R
H32B H 1.0594 0.2845 0.5769 0.059 Uiso 1 1 calc R
C33 C 1.1167(4) 0.2335(8) 0.5379(3) 0.037(2) Uani 1 1 d .
C34 C 1.1039(4) 0.3122(8) 0.5056(3) 0.040(2) Uani 1 1 d .
H34A H 1.0870 0.3838 0.5102 0.048 Uiso 1 1 calc R
C35 C 1.1163(4) 0.2842(8) 0.4661(3) 0.039(2) Uani 1 1 d .
H35A H 1.1075 0.3371 0.4447 0.047 Uiso 1 1 calc R
C36 C 1.1419(3) 0.1763(8) 0.4590(3) 0.035(2) Uani 1 1 d .
C37 C 1.1540(4) 0.0991(9) 0.4921(3) 0.045(3) Uani 1 1 d .
H37A H 1.1707 0.0270 0.4879 0.053 Uiso 1 1 calc R
C38 C 1.1417(4) 0.1275(9) 0.5310(4) 0.045(3) Uani 1 1 d .
H38A H 1.1504 0.0748 0.5525 0.054 Uiso 1 1 calc R
C39 C 0.5238(3) 0.6275(7) 0.3074(2) 0.0218(17) Uani 1 1 d .
C40 C 0.4932(3) 0.5537(8) 0.2744(2) 0.0236(17) Uani 1 1 d .
C41 C 0.4383(3) 0.5811(8) 0.2583(2) 0.0253(18) Uani 1 1 d .
H41A H 0.4201 0.6448 0.2687 0.030 Uiso 1 1 calc R
C42 C 0.5197(3) 0.4560(7) 0.2596(2) 0.0239(17) Uani 1 1 d .
H42A H 0.5562 0.4369 0.2706 0.029 Uiso 1 1 calc R
C43 C 0.5541(3) 0.6149(7) 0.4371(2) 0.0180(16) Uani 1 1 d .
C44 C 0.5262(3) 0.5551(7) 0.4694(2) 0.0200(16) Uani 1 1 d .
C45 C 0.5373(3) 0.5926(7) 0.5102(2) 0.0212(16) Uani 1 1 d .
H45A H 0.5626 0.6536 0.5171 0.025 Uiso 1 1 calc R
C46 C 0.4889(3) 0.4603(7) 0.4601(2) 0.0194(16) Uani 1 1 d .
H46A H 0.4821 0.4332 0.4332 0.023 Uiso 1 1 calc R
C47 C 0.4951(3) 0.9666(7) 0.4116(2) 0.0226(17) Uani 1 1 d .
C48 C 0.4989(3) 0.9855(7) 0.4573(2) 0.0201(16) Uani 1 1 d .
C49 C 0.5306(3) 0.9084(7) 0.4847(2) 0.0203(16) Uani 1 1 d .
H49A H 0.5508 0.8473 0.4747 0.024 Uiso 1 1 calc R
C50 C 0.5316(3) 0.9244(7) 0.5267(2) 0.0188(16) Uani 1 1 d .
H50A H 0.5530 0.8739 0.5446 0.023 Uiso 1 1 calc R
C51 C 0.6911(3) 0.9821(8) 0.4042(3) 0.0279(18) Uani 1 1 d .
C52 C 0.7053(3) 1.0106(7) 0.4491(2) 0.0225(17) Uani 1 1 d .
C53 C 0.6835(3) 0.9479(7) 0.4797(3) 0.0252(18) Uani 1 1 d .
H53A H 0.6597 0.8846 0.4726 0.030 Uiso 1 1 calc R
C54 C 0.6962(3) 0.9773(7) 0.5200(3) 0.0256(18) Uani 1 1 d .
H54A H 0.6816 0.9327 0.5399 0.031 Uiso 1 1 calc R
C55 C 0.7309(3) 1.0737(7) 0.5319(3) 0.0248(17) Uani 1 1 d .
C56 C 0.7531(3) 1.1367(7) 0.5017(2) 0.0253(18) Uani 1 1 d .
H56A H 0.7764 1.2005 0.5091 0.030 Uiso 1 1 calc R
C57 C 0.7412(3) 1.1067(8) 0.4605(3) 0.0281(19) Uani 1 1 d .
H57A H 0.7568 1.1495 0.4406 0.034 Uiso 1 1 calc R
C58 C 0.7434(3) 1.1080(7) 0.5755(3) 0.0263(18) Uani 1 1 d .
C59 C 0.7198(3) 0.6147(7) 0.3793(2) 0.0222(17) Uani 1 1 d .
C60 C 0.7436(3) 0.5888(7) 0.4225(2) 0.0201(16) Uani 1 1 d .
C61 C 0.7786(3) 0.4913(8) 0.4318(2) 0.0263(18) Uani 1 1 d .
H61A H 0.7904 0.4470 0.4107 0.032 Uiso 1 1 calc R
C62 C 0.7961(3) 0.4599(8) 0.4725(2) 0.0262(18) Uani 1 1 d .
H62A H 0.8183 0.3934 0.4783 0.031 Uiso 1 1 calc R
C63 C 0.7803(3) 0.5283(7) 0.5044(2) 0.0195(16) Uani 1 1 d .
C64 C 0.7477(3) 0.6301(7) 0.4951(2) 0.0201(16) Uani 1 1 d .
H64A H 0.7383 0.6782 0.5161 0.024 Uiso 1 1 calc R
C65 C 0.7297(3) 0.6586(7) 0.4544(2) 0.0187(16) Uani 1 1 d .
H65A H 0.7080 0.7256 0.4484 0.022 Uiso 1 1 calc R
C66 C 0.7971(3) 0.4921(7) 0.5479(2) 0.0212(16) Uani 1 1 d .
C67 C 0.9096(3) 0.1565(8) 0.6780(2) 0.0237(18) Uani 1 1 d .
C68 C 0.9375(3) 0.0825(8) 0.7121(2) 0.0237(17) Uani 1 1 d .
C69 C 0.9107(3) -0.0139(8) 0.7271(2) 0.0245(18) Uani 1 1 d .
H69A H 0.8742 -0.0330 0.7161 0.029 Uiso 1 1 calc R
C70 C 0.9916(3) 0.1128(8) 0.7286(2) 0.0249(17) Uani 1 1 d .
H70A H 1.0090 0.1785 0.7190 0.030 Uiso 1 1 calc R
C71 C 0.9320(3) 0.1201(7) 0.5536(2) 0.0201(16) Uani 1 1 d .
C72 C 0.9673(3) 0.0570(7) 0.5262(2) 0.0191(16) Uani 1 1 d .
C73 C 1.0073(3) -0.0257(7) 0.5417(2) 0.0218(16) Uani 1 1 d .
H73A H 1.0121 -0.0433 0.5695 0.026 Uiso 1 1 calc R
C74 C 0.9599(3) 0.0818(7) 0.4845(2) 0.0216(16) Uani 1 1 d .
H74A H 0.9330 0.1362 0.4741 0.026 Uiso 1 1 calc R
C75 C 0.9798(3) 0.4697(7) 0.5845(2) 0.0207(16) Uani 1 1 d .
C76 C 0.9896(3) 0.4853(7) 0.5412(2) 0.0199(16) Uani 1 1 d .
C77 C 0.9646(3) 0.4101(7) 0.5105(2) 0.0221(16) Uani 1 1 d .
H77A H 0.9412 0.3497 0.5172 0.027 Uiso 1 1 calc R
C78 C 1.0255(3) 0.5750(7) 0.5302(2) 0.0215(16) Uani 1 1 d .
H78A H 1.0429 0.6249 0.5503 0.026 Uiso 1 1 calc R
C79 C 1.1174(6) 0.7166(14) 0.6200(5) 0.116(3) Uani 1 1 d DU
H79A H 1.0826 0.6805 0.6136 0.139 Uiso 1 1 calc R
C80 C 1.2119(5) 0.7283(15) 0.6576(5) 0.116(3) Uani 1 1 d DU
H80A H 1.2120 0.8014 0.6430 0.174 Uiso 1 1 calc R
H80B H 1.2399 0.6768 0.6489 0.174 Uiso 1 1 calc R
H80C H 1.2201 0.7429 0.6865 0.174 Uiso 1 1 calc R
C81 C 1.1543(7) 0.5627(13) 0.6736(5) 0.116(3) Uani 1 1 d DU
H81A H 1.1179 0.5273 0.6677 0.174 Uiso 1 1 calc R
H81B H 1.1613 0.5813 0.7023 0.174 Uiso 1 1 calc R
H81C H 1.1824 0.5088 0.6667 0.174 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
O5 Sm1 O11 154.48(19) . .
O5 Sm1 O7 83.4(2) . .
O11 Sm1 O7 77.5(2) . .
O5 Sm1 O1W 92.8(2) . .
O11 Sm1 O1W 99.6(2) . .
O7 Sm1 O1W 78.4(2) . .
O5 Sm1 O2 131.75(18) . .
O11 Sm1 O2 72.74(19) . .
O7 Sm1 O2 139.5(2) . .
O1W Sm1 O2 80.3(2) . .
O5 Sm1 O3 86.4(2) . .
O11 Sm1 O3 97.6(2) . .
O7 Sm1 O3 140.20(19) . .
O1W Sm1 O3 140.65(19) . .
O2 Sm1 O3 71.47(19) . .
O5 Sm1 O4 78.44(18) . .
O11 Sm1 O4 84.19(17) . .
O7 Sm1 O4 88.19(19) . .
O1W Sm1 O4 164.8(2) . .
O2 Sm1 O4 114.84(18) . .
O3 Sm1 O4 52.05(16) . .
O5 Sm1 O1 80.17(18) . .
O11 Sm1 O1 124.87(19) . .
O7 Sm1 O1 144.9(2) . .
O1W Sm1 O1 71.7(2) . .
O2 Sm1 O1 52.17(17) . .
O3 Sm1 O1 69.40(18) . .
O4 Sm1 O1 118.20(18) . .
O5 Sm1 C43 79.0(2) . .
O11 Sm1 C43 93.3(2) . .
O7 Sm1 C43 113.7(2) . .
O1W Sm1 C43 164.2(2) . .
O2 Sm1 C43 95.0(2) . .
O3 Sm1 C43 26.56(19) . .
O4 Sm1 C43 25.71(18) . .
O1 Sm1 C43 93.4(2) . .
O5 Sm1 C39 105.9(2) . .
O11 Sm1 C39 98.9(2) . .
O7 Sm1 C39 151.9(2) . .
O1W Sm1 C39 74.7(2) . .
O2 Sm1 C39 26.15(19) . .
O3 Sm1 C39 67.75(19) . .
O4 Sm1 C39 119.45(19) . .
O1 Sm1 C39 26.0(2) . .
C43 Sm1 C39 94.3(2) . .
O19 Sm2 O13 80.2(2) . .
O19 Sm2 O9 159.2(2) . 1_545
O13 Sm2 O9 80.6(2) . 1_545
O19 Sm2 O2W 93.6(2) . .
O13 Sm2 O2W 73.51(19) . .
O9 Sm2 O2W 88.6(2) 1_545 .
O19 Sm2 O18 85.00(18) . .
O13 Sm2 O18 78.69(18) . .
O9 Sm2 O18 83.44(19) 1_545 .
O2W Sm2 O18 151.98(18) . .
O19 Sm2 O15 77.76(19) . .
O13 Sm2 O15 143.9(2) . .
O9 Sm2 O15 123.0(2) 1_545 .
O2W Sm2 O15 79.76(19) . .
O18 Sm2 O15 126.78(19) . .
O19 Sm2 O16 127.75(18) . .
O13 Sm2 O16 149.51(19) . .
O9 Sm2 O16 72.9(2) 1_545 .
O2W Sm2 O16 90.8(2) . .
O18 Sm2 O16 112.1(2) . .
O15 Sm2 O16 51.97(19) . .
O19 Sm2 O17 80.5(2) . .
O13 Sm2 O17 128.57(17) . .
O9 Sm2 O17 105.7(2) 1_545 .
O2W Sm2 O17 154.76(17) . .
O18 Sm2 O17 52.48(17) . .
O15 Sm2 O17 75.02(19) . .
O16 Sm2 O17 74.27(18) . .
O19 Sm2 C71 79.9(2) . .
O13 Sm2 C71 103.0(2) . .
O9 Sm2 C71 96.7(2) 1_545 .
O2W Sm2 C71 173.1(2) . .
O18 Sm2 C71 26.13(19) . .
O15 Sm2 C71 100.8(2) . .
O16 Sm2 C71 94.9(2) . .
O17 Sm2 C71 26.50(19) . .
O19 Sm2 C67 101.6(2) . .
O13 Sm2 C67 161.6(2) . .
O9 Sm2 C67 99.2(2) 1_545 .
O2W Sm2 C67 88.0(2) . .
O18 Sm2 C67 119.7(2) . .
O15 Sm2 C67 25.9(2) . .
O16 Sm2 C67 26.5(2) . .
O17 Sm2 C67 69.46(18) . .
C71 Sm2 C67 95.4(2) . .
C39 O1 Sm1 92.0(4) . .
C39 O2 Sm1 95.4(5) . .
C43 O3 Sm1 93.1(5) . .
C43 O4 Sm1 92.5(4) . .
C47 O5 Sm1 168.7(5) . .
C51 O7 Sm1 170.8(6) . .
C58 O9 Sm2 168.1(5) . 1_565
C59 O11 Sm1 171.7(5) . .
C66 O13 Sm2 145.3(5) . .
C67 O15 Sm2 94.8(4) . .
C67 O16 Sm2 92.5(5) . .
C71 O17 Sm2 89.5(4) . .
C71 O18 Sm2 95.5(4) . .
C75 O19 Sm2 167.4(5) . .
C3 N1 C4 108.3(7) . .
C3 N1 C2 124.3(7) . .
C4 N1 C2 127.4(7) . .
C3 N2 C5 109.4(7) . .
C3 N2 C6 123.0(7) . .
C5 N2 C6 127.4(7) . .
C10 N3 C6 115.9(7) . .
C11 N4 C12 109.6(7) . .
C11 N4 C10 123.0(7) . .
C12 N4 C10 127.4(7) . .
C11 N5 C13 109.1(7) . .
C11 N5 C14 123.5(7) . .
C13 N5 C14 127.1(7) . .
C21 N6 C22 109.9(9) . .
C21 N6 C20 123.9(8) . .
C22 N6 C20 125.8(9) . .
C21 N7 C23 108.3(8) . .
C21 N7 C24 123.6(7) . .
C23 N7 C24 128.0(8) . .
C24 N8 C28 115.4(7) . .
C29 N9 C30 107.6(8) . .
C29 N9 C28 125.8(7) . .
C30 N9 C28 126.4(8) . .
C29 N10 C31 110.1(8) . .
C29 N10 C32 124.5(8) . .
C31 N10 C32 125.4(9) . .
C79 N11 C80 120.9(11) . .
C79 N11 C81 128.6(12) . .
C80 N11 C81 110.3(10) . .
C19 C1 C17 117.7(8) 3_666 3_666
C19 C1 C2 125.4(7) 3_666 .
C17 C1 C2 116.9(7) 3_666 .
N1 C2 C1 113.2(7) . .
N1 C2 H2A 108.9 . .
C1 C2 H2A 108.9 . .
N1 C2 H2B 108.9 . .
C1 C2 H2B 108.9 . .
H2A C2 H2B 107.7 . .
N1 C3 N2 107.6(7) . .
N1 C3 H3A 126.2 . .
N2 C3 H3A 126.2 . .
C5 C4 N1 107.6(7) . .
C5 C4 H4A 126.2 . .
N1 C4 H4A 126.2 . .
C4 C5 N2 107.0(7) . .
C4 C5 H5A 126.5 . .
N2 C5 H5A 126.5 . .
N3 C6 C7 125.2(8) . .
N3 C6 N2 113.1(7) . .
C7 C6 N2 121.7(7) . .
C8 C7 C6 117.0(8) . .
C8 C7 H7A 121.5 . .
C6 C7 H7A 121.5 . .
C7 C8 C9 119.9(8) . .
C7 C8 H8A 120.1 . .
C9 C8 H8A 120.1 . .
C10 C9 C8 116.8(8) . .
C10 C9 H9A 121.6 . .
C8 C9 H9A 121.6 . .
N3 C10 C9 125.1(7) . .
N3 C10 N4 112.7(7) . .
C9 C10 N4 122.1(7) . .
N5 C11 N4 107.8(7) . .
N5 C11 H11A 126.1 . .
N4 C11 H11A 126.1 . .
C13 C12 N4 106.5(8) . .
C13 C12 H12A 126.7 . .
N4 C12 H12A 126.7 . .
C12 C13 N5 107.0(8) . .
C12 C13 H13A 126.5 . .
N5 C13 H13A 126.5 . .
N5 C14 C15 111.6(6) . .
N5 C14 H14A 109.3 . .
C15 C14 H14A 109.3 . .
N5 C14 H14B 109.3 . .
C15 C14 H14B 109.3 . .
H14A C14 H14B 108.0 . .
C16 C15 C18 119.0(7) . .
C16 C15 C14 122.2(7) . .
C18 C15 C14 118.7(7) . .
C17 C16 C15 120.8(7) . .
C17 C16 H16A 119.6 . .
C15 C16 H16A 119.6 . .
C16 C17 C1 121.4(8) . 3_666
C16 C17 H17A 119.3 . .
C1 C17 H17A 119.3 3_666 .
C19 C18 C15 119.6(8) . .
C19 C18 H18A 120.2 . .
C15 C18 H18A 120.2 . .
C1 C19 C18 121.4(8) 3_666 .
C1 C19 H19A 119.3 3_666 .
C18 C19 H19A 119.3 . .
N6 C20 C36 112.3(7) . 3_756
N6 C20 H20A 109.1 . .
C36 C20 H20A 109.1 3_756 .
N6 C20 H20B 109.1 . .
C36 C20 H20B 109.1 3_756 .
H20A C20 H20B 107.9 . .
N6 C21 N7 108.4(8) . .
N6 C21 H21A 125.8 . .
N7 C21 H21A 125.8 . .
N6 C22 C23 107.3(9) . .
N6 C22 H22A 126.3 . .
C23 C22 H22A 126.3 . .
C22 C23 N7 106.0(9) . .
C22 C23 H23A 127.0 . .
N7 C23 H23A 127.0 . .
N8 C24 C25 123.8(9) . .
N8 C24 N7 113.9(7) . .
C25 C24 N7 122.3(8) . .
C26 C25 C24 118.2(9) . .
C26 C25 H25A 120.9 . .
C24 C25 H25A 120.9 . .
C25 C26 C27 119.6(9) . .
C25 C26 H26A 120.2 . .
C27 C26 H26A 120.2 . .
C28 C27 C26 115.7(9) . .
C28 C27 H27A 122.1 . .
C26 C27 H27A 122.1 . .
N8 C28 C27 127.2(9) . .
N8 C28 N9 111.8(7) . .
C27 C28 N9 121.0(8) . .
N10 C29 N9 108.6(7) . .
N10 C29 H29A 125.7 . .
N9 C29 H29A 125.7 . .
C31 C30 N9 107.2(10) . .
C31 C30 H30A 126.4 . .
N9 C30 H30A 126.4 . .
C30 C31 N10 106.4(10) . .
C30 C31 H31A 126.8 . .
N10 C31 H31A 126.8 . .
N10 C32 C33 112.7(9) . .
N10 C32 H32A 109.0 . .
C33 C32 H32A 109.0 . .
N10 C32 H32B 109.0 . .
C33 C32 H32B 109.0 . .
H32A C32 H32B 107.8 . .
C38 C33 C34 119.7(10) . .
C38 C33 C32 124.6(9) . .
C34 C33 C32 115.6(9) . .
C33 C34 C35 120.5(9) . .
C33 C34 H34A 119.7 . .
C35 C34 H34A 119.7 . .
C34 C35 C36 119.9(9) . .
C34 C35 H35A 120.0 . .
C36 C35 H35A 120.0 . .
C37 C36 C35 118.1(9) . .
C37 C36 C20 119.4(9) . 3_756
C35 C36 C20 122.4(9) . 3_756
C38 C37 C36 121.6(10) . .
C38 C37 H37A 119.2 . .
C36 C37 H37A 119.2 . .
C33 C38 C37 120.1(10) . .
C33 C38 H38A 119.9 . .
C37 C38 H38A 119.9 . .
O1 C39 O2 120.5(7) . .
O1 C39 C40 121.1(7) . .
O2 C39 C40 118.4(7) . .
O1 C39 Sm1 62.0(4) . .
O2 C39 Sm1 58.5(4) . .
C40 C39 Sm1 176.7(6) . .
C41 C40 C42 119.8(7) . .
C41 C40 C39 120.5(7) . .
C42 C40 C39 119.7(7) . .
C69 C41 C40 120.1(8) 4_565 .
C69 C41 H41A 120.0 4_565 .
C40 C41 H41A 120.0 . .
C70 C42 C40 120.0(7) 4_565 .
C70 C42 H42A 120.0 4_565 .
C40 C42 H42A 120.0 . .
O4 C43 O3 121.3(7) . .
O4 C43 C44 121.4(6) . .
O3 C43 C44 117.3(7) . .
O4 C43 Sm1 61.7(4) . .
O3 C43 Sm1 60.4(4) . .
C44 C43 Sm1 168.4(5) . .
C45 C44 C46 118.7(7) . .
C45 C44 C43 119.7(7) . .
C46 C44 C43 121.6(7) . .
C46 C45 C44 120.1(7) 3_666 .
C46 C45 H45A 119.9 3_666 .
C44 C45 H45A 119.9 . .
C45 C46 C44 121.2(7) 3_666 .
C45 C46 H46A 119.4 3_666 .
C44 C46 H46A 119.4 . .
O6 C47 O5 123.4(7) . .
O6 C47 C48 119.1(7) . .
O5 C47 C48 117.5(7) . .
C50 C48 C49 118.8(7) 3_676 .
C50 C48 C47 120.7(7) 3_676 .
C49 C48 C47 120.4(7) . .
C50 C49 C48 119.6(7) . .
C50 C49 H49A 120.2 . .
C48 C49 H49A 120.2 . .
C49 C50 C48 121.6(7) . 3_676
C49 C50 H50A 119.2 . .
C48 C50 H50A 119.2 3_676 .
O8 C51 O7 125.4(8) . .
O8 C51 C52 119.7(8) . .
O7 C51 C52 114.8(7) . .
C53 C52 C57 118.6(7) . .
C53 C52 C51 122.6(7) . .
C57 C52 C51 118.8(7) . .
C54 C53 C52 121.4(8) . .
C54 C53 H53A 119.3 . .
C52 C53 H53A 119.3 . .
C53 C54 C55 120.9(8) . .
C53 C54 H54A 119.5 . .
C55 C54 H54A 119.5 . .
C56 C55 C54 118.3(8) . .
C56 C55 C58 120.6(8) . .
C54 C55 C58 121.1(7) . .
C55 C56 C57 121.4(8) . .
C55 C56 H56A 119.3 . .
C57 C56 H56A 119.3 . .
C56 C57 C52 119.5(8) . .
C56 C57 H57A 120.3 . .
C52 C57 H57A 120.3 . .
O9 C58 O10 122.5(8) . .
O9 C58 C55 119.8(7) . .
O10 C58 C55 117.7(7) . .
O11 C59 O12 123.1(7) . .
O11 C59 C60 117.9(7) . .
O12 C59 C60 119.0(7) . .
C65 C60 C61 118.8(7) . .
C65 C60 C59 120.4(7) . .
C61 C60 C59 120.7(7) . .
C62 C61 C60 120.7(8) . .
C62 C61 H61A 119.7 . .
C60 C61 H61A 119.7 . .
C63 C62 C61 120.0(8) . .
C63 C62 H62A 120.0 . .
C61 C62 H62A 120.0 . .
C62 C63 C64 119.4(7) . .
C62 C63 C66 120.0(7) . .
C64 C63 C66 120.6(7) . .
C65 C64 C63 119.8(7) . .
C65 C64 H64A 120.1 . .
C63 C64 H64A 120.1 . .
C60 C65 C64 121.2(7) . .
C60 C65 H65A 119.4 . .
C64 C65 H65A 119.4 . .
O14 C66 O13 123.8(7) . .
O14 C66 C63 120.1(7) . .
O13 C66 C63 116.1(7) . .
O15 C67 O16 118.9(7) . .
O15 C67 C68 121.7(7) . .
O16 C67 C68 119.4(8) . .
O15 C67 Sm2 59.3(4) . .
O16 C67 Sm2 61.0(4) . .
C68 C67 Sm2 167.0(5) . .
C70 C68 C69 120.5(7) . .
C70 C68 C67 117.8(7) . .
C69 C68 C67 121.8(7) . .
C41 C69 C68 120.0(7) 4_666 .
C41 C69 H69A 120.0 4_666 .
C68 C69 H69A 120.0 . .
C68 C70 C42 119.6(8) . 4_666
C68 C70 H70A 120.2 . .
C42 C70 H70A 120.2 4_666 .
O18 C71 O17 121.8(7) . .
O18 C71 C72 119.3(6) . .
O17 C71 C72 118.9(7) . .
O18 C71 Sm2 58.3(4) . .
O17 C71 Sm2 64.0(4) . .
C72 C71 Sm2 172.0(5) . .
C74 C72 C73 119.6(7) . .
C74 C72 C71 119.1(7) . .
C73 C72 C71 121.3(7) . .
C74 C73 C72 120.0(7) 3_756 .
C74 C73 H73A 120.0 3_756 .
C72 C73 H73A 120.0 . .
C72 C74 C73 120.4(7) . 3_756
C72 C74 H74A 119.8 . .
C73 C74 H74A 119.8 3_756 .
O19 C75 O20 122.3(7) . .
O19 C75 C76 118.8(7) . .
O20 C75 C76 118.9(7) . .
C77 C76 C78 118.4(7) . .
C77 C76 C75 120.9(7) . .
C78 C76 C75 120.6(7) . .
C78 C77 C76 120.5(7) 3_766 .
C78 C77 H77A 119.7 3_766 .
C76 C77 H77A 119.7 . .
C77 C78 C76 121.1(7) 3_766 .
C77 C78 H78A 119.5 3_766 .
C76 C78 H78A 119.5 . .
O21 C79 N11 116.9(12) . .
O21 C79 H79A 121.5 . .
N11 C79 H79A 121.5 . .
N11 C80 H80A 109.5 . .
N11 C80 H80B 109.5 . .
H80A C80 H80B 109.5 . .
N11 C80 H80C 109.5 . .
H80A C80 H80C 109.5 . .
H80B C80 H80C 109.5 . .
N11 C81 H81A 109.5 . .
N11 C81 H81B 109.5 . .
H81A C81 H81B 109.5 . .
N11 C81 H81C 109.5 . .
H81A C81 H81C 109.5 . .
H81B C81 H81C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 O5 2.319(5) .
Sm1 O11 2.322(5) .
Sm1 O7 2.324(6) .
Sm1 O1W 2.429(6) .
Sm1 O2 2.486(6) .
Sm1 O3 2.506(6) .
Sm1 O4 2.539(5) .
Sm1 O1 2.565(5) .
Sm1 C43 2.879(7) .
Sm1 C39 2.903(8) .
Sm2 O19 2.324(5) .
Sm2 O13 2.343(6) .
Sm2 O9 2.352(6) 1_545
Sm2 O2W 2.406(5) .
Sm2 O18 2.420(5) .
Sm2 O15 2.473(6) .
Sm2 O16 2.508(6) .
Sm2 O17 2.544(5) .
Sm2 C71 2.830(8) .
Sm2 C67 2.865(8) .
O1 C39 1.275(10) .
O2 C39 1.285(9) .
O3 C43 1.289(9) .
O4 C43 1.250(9) .
O5 C47 1.278(9) .
O6 C47 1.264(9) .
O7 C51 1.283(10) .
O8 C51 1.226(10) .
O9 C58 1.252(10) .
O9 Sm2 2.352(6) 1_565
O10 C58 1.268(10) .
O11 C59 1.239(9) .
O12 C59 1.258(9) .
O13 C66 1.264(9) .
O14 C66 1.253(9) .
O15 C67 1.254(10) .
O16 C67 1.280(10) .
O17 C71 1.263(9) .
O18 C71 1.252(9) .
O19 C75 1.251(9) .
O20 C75 1.266(10) .
O21 C79 1.339(9) .
N1 C3 1.328(11) .
N1 C4 1.387(10) .
N1 C2 1.473(10) .
N2 C3 1.330(10) .
N2 C5 1.373(10) .
N2 C6 1.459(10) .
N3 C10 1.321(11) .
N3 C6 1.321(10) .
N4 C11 1.344(10) .
N4 C12 1.379(11) .
N4 C10 1.446(10) .
N5 C11 1.324(10) .
N5 C13 1.395(11) .
N5 C14 1.477(10) .
N6 C21 1.314(11) .
N6 C22 1.359(14) .
N6 C20 1.471(13) .
N7 C21 1.345(11) .
N7 C23 1.388(12) .
N7 C24 1.416(12) .
N8 C24 1.325(11) .
N8 C28 1.341(10) .
N9 C29 1.342(11) .
N9 C30 1.395(12) .
N9 C28 1.433(11) .
N10 C29 1.301(11) .
N10 C31 1.382(13) .
N10 C32 1.464(13) .
N11 C79 1.347(9) .
N11 C80 1.467(9) .
N11 C81 1.495(9) .
C1 C19 1.380(12) 3_666
C1 C17 1.394(11) 3_666
C1 C2 1.518(12) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 H3A 0.9300 .
C4 C5 1.324(13) .
C4 H4A 0.9300 .
C5 H5A 0.9300 .
C6 C7 1.375(11) .
C7 C8 1.367(12) .
C7 H7A 0.9300 .
C8 C9 1.396(12) .
C8 H8A 0.9300 .
C9 C10 1.366(12) .
C9 H9A 0.9300 .
C11 H11A 0.9300 .
C12 C13 1.355(12) .
C12 H12A 0.9300 .
C13 H13A 0.9300 .
C14 C15 1.514(11) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 C16 1.372(12) .
C15 C18 1.398(12) .
C16 C17 1.371(12) .
C16 H16A 0.9300 .
C17 C1 1.394(11) 3_666
C17 H17A 0.9300 .
C18 C19 1.392(11) .
C18 H18A 0.9300 .
C19 C1 1.380(12) 3_666
C19 H19A 0.9300 .
C20 C36 1.495(14) 3_756
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 H21A 0.9300 .
C22 C23 1.370(16) .
C22 H22A 0.9300 .
C23 H23A 0.9300 .
C24 C25 1.392(12) .
C25 C26 1.375(16) .
C25 H25A 0.9300 .
C26 C27 1.409(15) .
C26 H26A 0.9300 .
C27 C28 1.351(12) .
C27 H27A 0.9300 .
C29 H29A 0.9300 .
C30 C31 1.343(17) .
C30 H30A 0.9300 .
C31 H31A 0.9300 .
C32 C33 1.546(16) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C33 C38 1.378(13) .
C33 C34 1.394(14) .
C34 C35 1.404(15) .
C34 H34A 0.9300 .
C35 C36 1.405(13) .
C35 H35A 0.9300 .
C36 C37 1.399(14) .
C36 C20 1.495(14) 3_756
C37 C38 1.387(15) .
C37 H37A 0.9300 .
C38 H38A 0.9300 .
C39 C40 1.489(10) .
C40 C41 1.393(11) .
C40 C42 1.398(12) .
C41 C69 1.381(11) 4_565
C41 H41A 0.9300 .
C42 C70 1.391(11) 4_565
C42 H42A 0.9300 .
C43 C44 1.487(10) .
C44 C45 1.402(10) .
C44 C46 1.410(11) .
C45 C46 1.367(11) 3_666
C45 H45A 0.9300 .
C46 C45 1.367(11) 3_666
C46 H46A 0.9300 .
C47 C48 1.509(10) .
C48 C50 1.398(11) 3_676
C48 C49 1.409(11) .
C49 C50 1.392(10) .
C49 H49A 0.9300 .
C50 C48 1.398(11) 3_676
C50 H50A 0.9300 .
C51 C52 1.510(11) .
C52 C53 1.387(11) .
C52 C57 1.412(11) .
C53 C54 1.363(11) .
C53 H53A 0.9300 .
C54 C55 1.403(11) .
C54 H54A 0.9300 .
C55 C56 1.383(12) .
C55 C58 1.482(11) .
C56 C57 1.391(11) .
C56 H56A 0.9300 .
C57 H57A 0.9300 .
C59 C60 1.493(10) .
C60 C65 1.387(11) .
C60 C61 1.401(12) .
C61 C62 1.398(11) .
C61 H61A 0.9300 .
C62 C63 1.395(11) .
C62 H62A 0.9300 .
C63 C64 1.408(11) .
C63 C66 1.496(10) .
C64 C65 1.392(10) .
C64 H64A 0.9300 .
C65 H65A 0.9300 .
C67 C68 1.491(10) .
C68 C70 1.388(11) .
C68 C69 1.392(12) .
C69 C41 1.381(11) 4_666
C69 H69A 0.9300 .
C70 C42 1.391(11) 4_666
C70 H70A 0.9300 .
C71 C72 1.496(10) .
C72 C74 1.388(11) .
C72 C73 1.393(10) .
C73 C74 1.391(10) 3_756
C73 H73A 0.9300 .
C74 C73 1.391(10) 3_756
C74 H74A 0.9300 .
C75 C76 1.482(10) .
C76 C77 1.401(11) .
C76 C78 1.410(11) .
C77 C78 1.399(10) 3_766
C77 H77A 0.9300 .
C78 C77 1.399(10) 3_766
C78 H78A 0.9300 .
C79 H79A 0.9300 .
C80 H80A 0.9600 .
C80 H80B 0.9600 .
C80 H80C 0.9600 .
C81 H81A 0.9600 .
C81 H81B 0.9600 .
C81 H81C 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
O5 Sm1 O1 C39 -171.1(5) . .
O11 Sm1 O1 C39 3.5(5) . .
O7 Sm1 O1 C39 125.6(5) . .
O1W Sm1 O1 C39 92.6(5) . .
O2 Sm1 O1 C39 0.8(4) . .
O3 Sm1 O1 C39 -81.3(5) . .
O4 Sm1 O1 C39 -100.0(5) . .
C43 Sm1 O1 C39 -92.9(5) . .
O5 Sm1 O2 C39 9.9(6) . .
O11 Sm1 O2 C39 -178.5(5) . .
O7 Sm1 O2 C39 -134.1(5) . .
O1W Sm1 O2 C39 -75.2(5) . .
O3 Sm1 O2 C39 77.1(5) . .
O4 Sm1 O2 C39 106.6(5) . .
O1 Sm1 O2 C39 -0.8(4) . .
C43 Sm1 O2 C39 89.6(5) . .
O5 Sm1 O3 C43 -72.5(4) . .
O11 Sm1 O3 C43 82.2(4) . .
O7 Sm1 O3 C43 2.7(5) . .
O1W Sm1 O3 C43 -162.6(4) . .
O2 Sm1 O3 C43 151.1(4) . .
O4 Sm1 O3 C43 5.6(4) . .
O1 Sm1 O3 C43 -153.3(4) . .
C39 Sm1 O3 C43 178.7(4) . .
O5 Sm1 O4 C43 88.7(4) . .
O11 Sm1 O4 C43 -110.1(4) . .
O7 Sm1 O4 C43 172.3(4) . .
O1W Sm1 O4 C43 144.6(7) . .
O2 Sm1 O4 C43 -42.2(4) . .
O3 Sm1 O4 C43 -5.8(4) . .
O1 Sm1 O4 C43 16.6(5) . .
C39 Sm1 O4 C43 -13.2(5) . .
O11 Sm1 O5 C47 73(3) . .
O7 Sm1 O5 C47 31(3) . .
O1W Sm1 O5 C47 -47(3) . .
O2 Sm1 O5 C47 -126(3) . .
O3 Sm1 O5 C47 173(3) . .
O4 Sm1 O5 C47 121(3) . .
O1 Sm1 O5 C47 -118(3) . .
C43 Sm1 O5 C47 147(3) . .
C39 Sm1 O5 C47 -122(3) . .
O5 Sm1 O7 C51 -150(4) . .
O11 Sm1 O7 C51 47(4) . .
O1W Sm1 O7 C51 -55(4) . .
O2 Sm1 O7 C51 4(4) . .
O3 Sm1 O7 C51 134(4) . .
O4 Sm1 O7 C51 132(4) . .
O1 Sm1 O7 C51 -87(4) . .
C43 Sm1 O7 C51 136(4) . .
C39 Sm1 O7 C51 -38(4) . .
O5 Sm1 O11 C59 29(4) . .
O7 Sm1 O11 C59 71(4) . .
O1W Sm1 O11 C59 147(4) . .
O2 Sm1 O11 C59 -137(4) . .
O3 Sm1 O11 C59 -69(4) . .
O4 Sm1 O11 C59 -18(4) . .
O1 Sm1 O11 C59 -139(4) . .
C43 Sm1 O11 C59 -42(4) . .
C39 Sm1 O11 C59 -137(4) . .
O19 Sm2 O13 C66 -98.9(9) . .
O9 Sm2 O13 C66 89.2(9) 1_545 .
O2W Sm2 O13 C66 -2.1(9) . .
O18 Sm2 O13 C66 174.3(10) . .
O15 Sm2 O13 C66 -46.0(11) . .
O16 Sm2 O13 C66 59.7(11) . .
O17 Sm2 O13 C66 -168.2(9) . .
C71 Sm2 O13 C66 -176.0(9) . .
C67 Sm2 O13 C66 -1.5(14) . .
O19 Sm2 O15 C67 -157.0(5) . .
O13 Sm2 O15 C67 149.5(4) . .
O9 Sm2 O15 C67 25.5(5) 1_545 .
O2W Sm2 O15 C67 107.1(5) . .
O18 Sm2 O15 C67 -82.9(5) . .
O16 Sm2 O15 C67 7.8(4) . .
O17 Sm2 O15 C67 -73.7(5) . .
C71 Sm2 O15 C67 -79.9(5) . .
O19 Sm2 O16 C67 11.2(6) . .
O13 Sm2 O16 C67 -141.6(5) . .
O9 Sm2 O16 C67 -172.2(5) 1_545 .
O2W Sm2 O16 C67 -83.9(5) . .
O18 Sm2 O16 C67 112.5(5) . .
O15 Sm2 O16 C67 -7.6(4) . .
O17 Sm2 O16 C67 75.4(5) . .
C71 Sm2 O16 C67 92.2(5) . .
O19 Sm2 O17 C71 -86.5(4) . .
O13 Sm2 O17 C71 -17.3(5) . .
O9 Sm2 O17 C71 73.1(4) 1_545 .
O2W Sm2 O17 C71 -164.4(5) . .
O18 Sm2 O17 C71 4.5(4) . .
O15 Sm2 O17 C71 -166.2(4) . .
O16 Sm2 O17 C71 139.7(4) . .
C67 Sm2 O17 C71 167.2(5) . .
O19 Sm2 O18 C71 77.2(4) . .
O13 Sm2 O18 C71 158.2(5) . .
O9 Sm2 O18 C71 -120.1(5) 1_545 .
O2W Sm2 O18 C71 165.4(5) . .
O15 Sm2 O18 C71 6.6(5) . .
O16 Sm2 O18 C71 -51.7(5) . .
O17 Sm2 O18 C71 -4.6(4) . .
C67 Sm2 O18 C71 -23.3(5) . .
O13 Sm2 O19 C75 13(2) . .
O9 Sm2 O19 C75 36(3) 1_545 .
O2W Sm2 O19 C75 -60(2) . .
O18 Sm2 O19 C75 92(2) . .
O15 Sm2 O19 C75 -139(2) . .
O16 Sm2 O19 C75 -154(2) . .
O17 Sm2 O19 C75 145(2) . .
C71 Sm2 O19 C75 118(2) . .
C67 Sm2 O19 C75 -149(2) . .
C3 N1 C2 C1 -105.5(9) . .
C4 N1 C2 C1 74.0(11) . .
C19 C1 C2 N1 8.1(11) 3_666 .
C17 C1 C2 N1 -174.1(7) 3_666 .
C4 N1 C3 N2 -1.3(10) . .
C2 N1 C3 N2 178.3(7) . .
C5 N2 C3 N1 1.6(10) . .
C6 N2 C3 N1 -173.2(7) . .
C3 N1 C4 C5 0.5(10) . .
C2 N1 C4 C5 -179.1(8) . .
N1 C4 C5 N2 0.5(11) . .
C3 N2 C5 C4 -1.3(11) . .
C6 N2 C5 C4 173.2(8) . .
C10 N3 C6 C7 0.5(12) . .
C10 N3 C6 N2 180.0(6) . .
C3 N2 C6 N3 7.0(11) . .
C5 N2 C6 N3 -166.8(8) . .
C3 N2 C6 C7 -173.5(8) . .
C5 N2 C6 C7 12.7(13) . .
N3 C6 C7 C8 0.3(13) . .
N2 C6 C7 C8 -179.2(8) . .
C6 C7 C8 C9 0.0(13) . .
C7 C8 C9 C10 -0.9(13) . .
C6 N3 C10 C9 -1.6(12) . .
C6 N3 C10 N4 177.9(7) . .
C8 C9 C10 N3 1.8(13) . .
C8 C9 C10 N4 -177.6(7) . .
C11 N4 C10 N3 -6.4(11) . .
C12 N4 C10 N3 172.2(7) . .
C11 N4 C10 C9 173.1(8) . .
C12 N4 C10 C9 -8.3(13) . .
C13 N5 C11 N4 0.5(9) . .
C14 N5 C11 N4 -173.4(7) . .
C12 N4 C11 N5 -0.9(9) . .
C10 N4 C11 N5 177.9(7) . .
C11 N4 C12 C13 0.9(9) . .
C10 N4 C12 C13 -177.9(8) . .
N4 C12 C13 N5 -0.6(10) . .
C11 N5 C13 C12 0.0(10) . .
C14 N5 C13 C12 173.6(8) . .
C11 N5 C14 C15 74.4(10) . .
C13 N5 C14 C15 -98.4(9) . .
N5 C14 C15 C16 37.6(10) . .
N5 C14 C15 C18 -142.9(7) . .
C18 C15 C16 C17 -1.7(11) . .
C14 C15 C16 C17 177.9(7) . .
C15 C16 C17 C1 0.3(11) . 3_666
C16 C15 C18 C19 2.1(11) . .
C14 C15 C18 C19 -177.4(7) . .
C15 C18 C19 C1 -1.3(11) . 3_666
C21 N6 C20 C36 78.8(11) . 3_756
C22 N6 C20 C36 -93.3(12) . 3_756
C22 N6 C21 N7 -0.7(11) . .
C20 N6 C21 N7 -173.8(8) . .
C23 N7 C21 N6 -0.4(10) . .
C24 N7 C21 N6 178.1(7) . .
C21 N6 C22 C23 1.5(13) . .
C20 N6 C22 C23 174.5(9) . .
N6 C22 C23 N7 -1.6(13) . .
C21 N7 C23 C22 1.3(11) . .
C24 N7 C23 C22 -177.1(9) . .
C28 N8 C24 C25 0.0(12) . .
C28 N8 C24 N7 -178.7(7) . .
C21 N7 C24 N8 -7.7(12) . .
C23 N7 C24 N8 170.4(9) . .
C21 N7 C24 C25 173.6(8) . .
C23 N7 C24 C25 -8.2(14) . .
N8 C24 C25 C26 1.4(14) . .
N7 C24 C25 C26 179.9(9) . .
C24 C25 C26 C27 -0.6(15) . .
C25 C26 C27 C28 -1.5(14) . .
C24 N8 C28 C27 -2.4(13) . .
C24 N8 C28 N9 178.9(7) . .
C26 C27 C28 N8 3.1(14) . .
C26 C27 C28 N9 -178.3(8) . .
C29 N9 C28 N8 8.6(12) . .
C30 N9 C28 N8 -165.4(11) . .
C29 N9 C28 C27 -170.1(9) . .
C30 N9 C28 C27 15.8(15) . .
C31 N10 C29 N9 -0.7(13) . .
C32 N10 C29 N9 177.6(9) . .
C30 N9 C29 N10 1.7(12) . .
C28 N9 C29 N10 -173.3(8) . .
C29 N9 C30 C31 -2.1(16) . .
C28 N9 C30 C31 172.8(11) . .
N9 C30 C31 N10 1.7(18) . .
C29 N10 C31 C30 -0.7(17) . .
C32 N10 C31 C30 -178.9(12) . .
C29 N10 C32 C33 -103.4(11) . .
C31 N10 C32 C33 74.5(15) . .
N10 C32 C33 C38 3.2(14) . .
N10 C32 C33 C34 -178.3(8) . .
C38 C33 C34 C35 -0.1(14) . .
C32 C33 C34 C35 -178.6(8) . .
C33 C34 C35 C36 -0.1(13) . .
C34 C35 C36 C37 0.4(13) . .
C34 C35 C36 C20 -177.2(8) . 3_756
C35 C36 C37 C38 -0.5(13) . .
C20 C36 C37 C38 177.1(8) 3_756 .
C34 C33 C38 C37 -0.1(14) . .
C32 C33 C38 C37 178.4(9) . .
C36 C37 C38 C33 0.4(14) . .
Sm1 O1 C39 O2 -1.4(8) . .
Sm1 O1 C39 C40 178.6(7) . .
Sm1 O2 C39 O1 1.5(8) . .
Sm1 O2 C39 C40 -178.5(6) . .
O5 Sm1 C39 O1 9.1(5) . .
O11 Sm1 C39 O1 -177.1(5) . .
O7 Sm1 C39 O1 -97.1(6) . .
O1W Sm1 C39 O1 -79.5(5) . .
O2 Sm1 C39 O1 -178.5(8) . .
O3 Sm1 C39 O1 88.3(5) . .
O4 Sm1 C39 O1 94.6(5) . .
C43 Sm1 C39 O1 88.9(5) . .
O5 Sm1 C39 O2 -172.3(5) . .
O11 Sm1 C39 O2 1.5(5) . .
O7 Sm1 C39 O2 81.5(7) . .
O1W Sm1 C39 O2 99.1(5) . .
O3 Sm1 C39 O2 -93.1(5) . .
O4 Sm1 C39 O2 -86.8(5) . .
O1 Sm1 C39 O2 178.5(8) . .
C43 Sm1 C39 O2 -92.5(5) . .
O5 Sm1 C39 C40 -149(9) . .
O11 Sm1 C39 C40 25(9) . .
O7 Sm1 C39 C40 105(9) . .
O1W Sm1 C39 C40 122(9) . .
O2 Sm1 C39 C40 23(9) . .
O3 Sm1 C39 C40 -70(9) . .
O4 Sm1 C39 C40 -64(9) . .
O1 Sm1 C39 C40 -158(10) . .
C43 Sm1 C39 C40 -69(9) . .
O1 C39 C40 C41 4.1(12) . .
O2 C39 C40 C41 -175.9(7) . .
Sm1 C39 C40 C41 162(9) . .
O1 C39 C40 C42 -175.5(7) . .
O2 C39 C40 C42 4.5(11) . .
Sm1 C39 C40 C42 -18(10) . .
C42 C40 C41 C69 -1.9(12) . 4_565
C39 C40 C41 C69 178.5(8) . 4_565
C41 C40 C42 C70 0.9(12) . 4_565
C39 C40 C42 C70 -179.5(7) . 4_565
Sm1 O4 C43 O3 10.5(7) . .
Sm1 O4 C43 C44 -167.1(6) . .
Sm1 O3 C43 O4 -10.6(7) . .
Sm1 O3 C43 C44 167.1(5) . .
O5 Sm1 C43 O4 -86.1(4) . .
O11 Sm1 C43 O4 69.3(4) . .
O7 Sm1 C43 O4 -8.4(5) . .
O1W Sm1 C43 O4 -146.1(7) . .
O2 Sm1 C43 O4 142.3(4) . .
O3 Sm1 C43 O4 169.7(7) . .
O1 Sm1 C43 O4 -165.4(4) . .
C39 Sm1 C43 O4 168.5(4) . .
O5 Sm1 C43 O3 104.2(4) . .
O11 Sm1 C43 O3 -100.4(4) . .
O7 Sm1 C43 O3 -178.1(4) . .
O1W Sm1 C43 O3 44.2(9) . .
O2 Sm1 C43 O3 -27.4(4) . .
O4 Sm1 C43 O3 -169.7(7) . .
O1 Sm1 C43 O3 24.9(4) . .
C39 Sm1 C43 O3 -1.2(4) . .
O5 Sm1 C43 C44 23(3) . .
O11 Sm1 C43 C44 178(3) . .
O7 Sm1 C43 C44 101(3) . .
O1W Sm1 C43 C44 -37(3) . .
O2 Sm1 C43 C44 -109(3) . .
O3 Sm1 C43 C44 -81(3) . .
O4 Sm1 C43 C44 109(3) . .
O1 Sm1 C43 C44 -56(3) . .
C39 Sm1 C43 C44 -82(3) . .
O4 C43 C44 C45 10.3(10) . .
O3 C43 C44 C45 -167.4(7) . .
Sm1 C43 C44 C45 -92(3) . .
O4 C43 C44 C46 -169.2(7) . .
O3 C43 C44 C46 13.1(10) . .
Sm1 C43 C44 C46 88(3) . .
C46 C44 C45 C46 -1.8(12) . 3_666
C43 C44 C45 C46 178.7(7) . 3_666
C45 C44 C46 C45 1.8(12) . 3_666
C43 C44 C46 C45 -178.7(7) . 3_666
Sm1 O5 C47 O6 77(3) . .
Sm1 O5 C47 C48 -105(3) . .
O6 C47 C48 C50 -1.8(11) . 3_676
O5 C47 C48 C50 -179.9(7) . 3_676
O6 C47 C48 C49 174.5(7) . .
O5 C47 C48 C49 -3.6(11) . .
C50 C48 C49 C50 -0.9(12) 3_676 .
C47 C48 C49 C50 -177.3(7) . .
C48 C49 C50 C48 0.9(12) . 3_676
Sm1 O7 C51 O8 36(4) . .
Sm1 O7 C51 C52 -148(3) . .
O8 C51 C52 C53 -174.9(8) . .
O7 C51 C52 C53 8.9(11) . .
O8 C51 C52 C57 6.8(11) . .
O7 C51 C52 C57 -169.5(7) . .
C57 C52 C53 C54 -0.2(11) . .
C51 C52 C53 C54 -178.6(7) . .
C52 C53 C54 C55 1.4(12) . .
C53 C54 C55 C56 -1.6(11) . .
C53 C54 C55 C58 178.2(7) . .
C54 C55 C56 C57 0.6(11) . .
C58 C55 C56 C57 -179.2(7) . .
C55 C56 C57 C52 0.6(11) . .
C53 C52 C57 C56 -0.8(11) . .
C51 C52 C57 C56 177.6(7) . .
Sm2 O9 C58 O10 121(3) 1_565 .
Sm2 O9 C58 C55 -58(3) 1_565 .
C56 C55 C58 O9 -17.3(11) . .
C54 C55 C58 O9 162.9(7) . .
C56 C55 C58 O10 163.3(7) . .
C54 C55 C58 O10 -16.4(11) . .
Sm1 O11 C59 O12 -176(4) . .
Sm1 O11 C59 C60 3(5) . .
O11 C59 C60 C65 -27.5(11) . .
O12 C59 C60 C65 151.5(8) . .
O11 C59 C60 C61 150.2(8) . .
O12 C59 C60 C61 -30.9(11) . .
C65 C60 C61 C62 4.5(11) . .
C59 C60 C61 C62 -173.2(7) . .
C60 C61 C62 C63 -2.2(12) . .
C61 C62 C63 C64 -1.4(11) . .
C61 C62 C63 C66 177.6(7) . .
C62 C63 C64 C65 2.8(11) . .
C66 C63 C64 C65 -176.3(7) . .
C61 C60 C65 C64 -3.1(11) . .
C59 C60 C65 C64 174.6(7) . .
C63 C64 C65 C60 -0.5(11) . .
Sm2 O13 C66 O14 4.2(15) . .
Sm2 O13 C66 C63 -175.7(6) . .
C62 C63 C66 O14 -177.0(7) . .
C64 C63 C66 O14 2.0(11) . .
C62 C63 C66 O13 2.8(11) . .
C64 C63 C66 O13 -178.1(7) . .
Sm2 O15 C67 O16 -13.9(7) . .
Sm2 O15 C67 C68 164.9(6) . .
Sm2 O16 C67 O15 13.7(7) . .
Sm2 O16 C67 C68 -165.1(6) . .
O19 Sm2 C67 O15 23.0(5) . .
O13 Sm2 C67 O15 -70.9(9) . .
O9 Sm2 C67 O15 -158.6(5) 1_545 .
O2W Sm2 C67 O15 -70.3(5) . .
O18 Sm2 C67 O15 113.8(5) . .
O16 Sm2 C67 O15 -166.1(8) . .
O17 Sm2 C67 O15 98.0(5) . .
C71 Sm2 C67 O15 103.7(5) . .
O19 Sm2 C67 O16 -170.9(4) . .
O13 Sm2 C67 O16 95.2(8) . .
O9 Sm2 C67 O16 7.5(5) 1_545 .
O2W Sm2 C67 O16 95.8(5) . .
O18 Sm2 C67 O16 -80.1(5) . .
O15 Sm2 C67 O16 166.1(8) . .
O17 Sm2 C67 O16 -95.9(5) . .
C71 Sm2 C67 O16 -90.2(5) . .
O19 Sm2 C67 C68 -75(3) . .
O13 Sm2 C67 C68 -169(2) . .
O9 Sm2 C67 C68 103(3) 1_545 .
O2W Sm2 C67 C68 -169(3) . .
O18 Sm2 C67 C68 16(3) . .
O15 Sm2 C67 C68 -98(3) . .
O16 Sm2 C67 C68 96(3) . .
O17 Sm2 C67 C68 0(3) . .
C71 Sm2 C67 C68 5(3) . .
O15 C67 C68 C70 -11.9(11) . .
O16 C67 C68 C70 166.8(7) . .
Sm2 C67 C68 C70 78(3) . .
O15 C67 C68 C69 168.1(8) . .
O16 C67 C68 C69 -13.2(11) . .
Sm2 C67 C68 C69 -102(3) . .
C70 C68 C69 C41 -0.8(12) . 4_666
C67 C68 C69 C41 179.2(7) . 4_666
C69 C68 C70 C42 1.8(12) . 4_666
C67 C68 C70 C42 -178.2(7) . 4_666
Sm2 O18 C71 O17 8.7(8) . .
Sm2 O18 C71 C72 -171.1(6) . .
Sm2 O17 C71 O18 -8.2(7) . .
Sm2 O17 C71 C72 171.6(6) . .
O19 Sm2 C71 O18 -99.3(4) . .
O13 Sm2 C71 O18 -22.0(5) . .
O9 Sm2 C71 O18 59.9(5) 1_545 .
O2W Sm2 C71 O18 -80.7(17) . .
O15 Sm2 C71 O18 -174.6(4) . .
O16 Sm2 C71 O18 133.2(4) . .
O17 Sm2 C71 O18 171.8(7) . .
C67 Sm2 C71 O18 159.8(4) . .
O19 Sm2 C71 O17 88.9(4) . .
O13 Sm2 C71 O17 166.2(4) . .
O9 Sm2 C71 O17 -111.9(4) 1_545 .
O2W Sm2 C71 O17 107.4(16) . .
O18 Sm2 C71 O17 -171.8(7) . .
O15 Sm2 C71 O17 13.5(4) . .
O16 Sm2 C71 O17 -38.6(4) . .
C67 Sm2 C71 O17 -12.0(4) . .
O19 Sm2 C71 C72 -25(4) . .
O13 Sm2 C71 C72 53(4) . .
O9 Sm2 C71 C72 135(4) 1_545 .
O2W Sm2 C71 C72 -6(5) . .
O18 Sm2 C71 C72 75(4) . .
O15 Sm2 C71 C72 -100(4) . .
O16 Sm2 C71 C72 -152(4) . .
O17 Sm2 C71 C72 -113(4) . .
C67 Sm2 C71 C72 -125(4) . .
O18 C71 C72 C74 11.8(11) . .
O17 C71 C72 C74 -168.0(7) . .
Sm2 C71 C72 C74 -59(4) . .
O18 C71 C72 C73 -168.3(7) . .
O17 C71 C72 C73 11.9(11) . .
Sm2 C71 C72 C73 121(4) . .
C74 C72 C73 C74 0.7(13) . 3_756
C71 C72 C73 C74 -179.2(7) . 3_756
C73 C72 C74 C73 -0.7(13) . 3_756
C71 C72 C74 C73 179.2(7) . 3_756
Sm2 O19 C75 O20 108(2) . .
Sm2 O19 C75 C76 -71(3) . .
O19 C75 C76 C77 -2.2(11) . .
O20 C75 C76 C77 178.9(7) . .
O19 C75 C76 C78 179.2(7) . .
O20 C75 C76 C78 0.2(11) . .
C78 C76 C77 C78 -0.9(12) . 3_766
C75 C76 C77 C78 -179.6(7) . 3_766
C77 C76 C78 C77 0.9(12) . 3_766
C75 C76 C78 C77 179.6(7) . 3_766
C80 N11 C79 O21 -2(3) . .
C81 N11 C79 O21 -176.4(15) . .
