#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/71/1517146.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_1517146
loop_
_publ_author_name
'Xue-Qin Song'
'Li Wang'
'Meng-Meng Zhao'
'Guo-Quang Cheng'
'Xiao-Run Wang'
'Yun-Qiao Peng'
_publ_section_title
;
 Synthesis, crystal structure and luminescence properties of homodinuclear
 lanthanide complexes with a new tetrapodal thenylsalicylamide ligand
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              156
_journal_page_last               164
_journal_volume                  402
_journal_year                    2013
_chemical_formula_moiety         'C108 H100 N14 O36 S8 Sm2, 4(C H4 O)'
_chemical_formula_sum            'C112 H116 N14 O40 S8 Sm2'
_chemical_formula_weight         2855.37
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                99.790(3)
_cell_angle_beta                 103.072(3)
_cell_angle_gamma                115.190(2)
_cell_formula_units_Z            1
_cell_length_a                   13.0091(14)
_cell_length_b                   15.2063(16)
_cell_length_c                   18.295(3)
_cell_measurement_reflns_used    4476
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.11
_cell_measurement_theta_min      2.19
_cell_volume                     3041.0(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and 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  0.0283
_diffrn_reflns_av_sigmaI/netI    0.0624
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22009
_diffrn_reflns_theta_full        28.40
_diffrn_reflns_theta_max         28.40
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    1.184
_exptl_absorpt_correction_T_max  0.7032
_exptl_absorpt_correction_T_min  0.6489
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1458
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.766
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     798
_refine_ls_number_reflns         15091
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0546
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0821P)²+0.0800P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1391
_refine_ls_wR_factor_ref         0.1518
_reflns_number_gt                11509
_reflns_number_total             15091
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-402-156-164-4.cif
_cod_data_source_block           t
_cod_database_code               1517146
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Sm1 Sm 1.241220(17) 0.297470(15) 0.661350(13) 0.03956(8) Uani 1 1 d .
O1 O 0.9173(2) 0.1606(2) 0.15555(17) 0.0407(6) Uani 1 1 d .
S1 S 1.0480(3) 0.48016(19) 0.16063(13) 0.1187(7) Uani 1 1 d .
C1 C 0.8167(3) 0.2003(3) 0.2413(2) 0.0346(8) Uani 1 1 d .
N1 N 0.9821(3) 0.2580(3) 0.0382(2) 0.0546(10) Uani 1 1 d .
H1 H 0.9130 0.2044 0.0242 0.066 Uiso 1 1 calc R
O2 O 0.8980(2) 0.3680(2) 0.32838(17) 0.0420(6) Uani 1 1 d .
C2 C 0.8516(3) 0.1232(3) 0.2061(2) 0.0354(8) Uani 1 1 d .
H2A H 0.9007 0.1119 0.2479 0.043 Uiso 1 1 calc R
H2B H 0.7796 0.0587 0.1765 0.043 Uiso 1 1 calc R
N2 N 0.7509(3) 0.4235(3) 0.3948(3) 0.0557(10) Uani 1 1 d .
H2 H 0.7767 0.3804 0.3987 0.067 Uiso 1 1 calc R
S3 S 0.23736(11) -0.17705(11) 0.19743(8) 0.0595(3) Uani 1 1 d .
O3 O 0.6248(2) 0.1294(2) 0.13989(16) 0.0385(6) Uani 1 1 d .
N3 N 0.4599(3) -0.0637(3) 0.1203(2) 0.0426(8) Uani 1 1 d .
H3 H 0.5325 -0.0145 0.1428 0.051 Uiso 1 1 calc R
C3 C 0.9310(3) 0.3014(3) 0.2868(2) 0.0372(8) Uani 1 1 d .
H3A H 0.9878 0.2906 0.3235 0.045 Uiso 1 1 calc R
H3B H 0.9687 0.3312 0.2507 0.045 Uiso 1 1 calc R
S4 S 1.27439(16) 0.35193(12) 0.44269(10) 0.0818(5) Uani 1 1 d .
O4 O 0.8382(2) 0.1554(2) 0.35980(16) 0.0439(7) Uani 1 1 d .
N4 N 1.0335(3) 0.1150(3) 0.4070(2) 0.0475(9) Uani 1 1 d .
H4 H 0.9711 0.0770 0.3657 0.057 Uiso 1 1 calc R
C4 C 0.7374(3) 0.2201(3) 0.1791(2) 0.0361(8) Uani 1 1 d .
H4A H 0.7241 0.2744 0.2035 0.043 Uiso 1 1 calc R
H4B H 0.7769 0.2414 0.1413 0.043 Uiso 1 1 calc R
S5 S 0.49198(15) 0.23515(14) 0.25512(10) 0.0784(4) Uani 1 1 d .
C5 C 0.7506(3) 0.1567(3) 0.2971(2) 0.0362(8) Uani 1 1 d .
H5A H 0.7190 0.1992 0.3175 0.043 Uiso 1 1 calc R
H5B H 0.6843 0.0883 0.2698 0.043 Uiso 1 1 calc R
O5 O 1.1818(3) 0.3287(3) 0.0990(3) 0.0888(14) Uani 1 1 d .
N5 N 1.0800(4) 0.2548(4) 0.7541(3) 0.0752(14) Uani 1 1 d .
O6 O 0.7891(3) 0.5741(2) 0.3777(2) 0.0557(8) Uani 1 1 d .
C6 C 0.9787(3) 0.1126(3) 0.1345(2) 0.0385(8) Uani 1 1 d .
N6 N 1.2561(4) 0.1338(3) 0.7189(3) 0.0623(11) Uani 1 1 d .
O7 O 0.2762(3) -0.1176(3) 0.0370(2) 0.0644(10) Uani 1 1 d .
N7 N 1.4345(4) 0.3093(4) 0.6006(3) 0.0658(12) Uani 1 1 d .
C7 C 1.0617(4) 0.1607(3) 0.0984(2) 0.0453(10) Uani 1 1 d .
O8 O 1.1029(3) 0.2056(2) 0.53312(17) 0.0510(7) Uani 1 1 d .
C8 C 1.1315(4) 0.1183(4) 0.0803(3) 0.0584(13) Uani 1 1 d .
H8 H 1.1879 0.1505 0.0571 0.070 Uiso 1 1 calc R
O9 O 1.3894(5) 0.4492(3) 0.7697(3) 0.123(2) Uani 1 1 d .
C9 C 1.1199(5) 0.0305(5) 0.0958(3) 0.0656(14) Uani 1 1 d .
H9 H 1.1688 0.0040 0.0837 0.079 Uiso 1 1 calc R
O10 O 1.0436(4) 0.2525(4) 0.6849(3) 0.0816(12) Uani 1 1 d .
C10 C 1.0353(5) -0.0190(4) 0.1294(3) 0.0588(12) Uani 1 1 d .
H10 H 1.0260 -0.0797 0.1388 0.071 Uiso 1 1 calc R
C11 C 0.9647(4) 0.0217(3) 0.1488(3) 0.0455(10) Uani 1 1 d .
H11 H 0.9079 -0.0116 0.1714 0.055 Uiso 1 1 calc R
O11 O 1.1883(5) 0.2884(6) 0.7827(3) 0.150(3) Uani 1 1 d .
C12 C 1.0784(4) 0.2564(4) 0.0795(3) 0.0513(11) Uani 1 1 d .
O12 O 1.0158(5) 0.2278(5) 0.7926(4) 0.121(2) Uani 1 1 d .
O13 O 1.1659(3) 0.1186(3) 0.6637(3) 0.0710(11) Uani 1 1 d .
C13 C 0.9874(5) 0.3466(4) 0.0151(3) 0.0655(14) Uani 1 1 d .
H13A H 0.9319 0.3235 -0.0381 0.079 Uiso 1 1 calc R
H13B H 1.0680 0.3881 0.0145 0.079 Uiso 1 1 calc R
O14 O 1.3445(3) 0.2238(3) 0.7449(2) 0.0658(10) Uani 1 1 d .
C14 C 0.9571(5) 0.4116(4) 0.0682(4) 0.0665(15) Uani 1 1 d .
O15 O 1.2579(5) 0.0669(3) 0.7442(3) 0.0936(15) Uani 1 1 d .
C15 C 0.8500(6) 0.4210(4) 0.0425(5) 0.0726(18) Uani 1 1 d .
H15 H 0.7899 0.3899 -0.0066 0.087 Uiso 1 1 calc R
O16 O 1.3435(4) 0.2244(3) 0.5881(3) 0.0774(11) Uani 1 1 d .
C16 C 0.8573(9) 0.4827(11) 0.1037(11) 0.182(8) Uani 1 1 d .
H16 H 0.7963 0.5001 0.1000 0.219 Uiso 1 1 calc R
O17 O 1.4323(4) 0.3844(3) 0.6382(3) 0.0898(14) Uani 1 1 d .
C17 C 0.9494(12) 0.5239(7) 0.1735(7) 0.140(4) Uani 1 1 d .
H17 H 0.9573 0.5673 0.2194 0.168 Uiso 1 1 calc R
C18 C 0.9861(3) 0.4673(3) 0.3661(2) 0.0366(8) Uani 1 1 d .
O18 O 1.5155(4) 0.3148(4) 0.5764(3) 0.1029(17) Uani 1 1 d .
C19 C 0.9505(3) 0.5363(3) 0.3958(2) 0.0397(9) Uani 1 1 d .
O19 O 0.3754(7) 0.5138(9) 0.1807(6) 0.229(5) Uani 1 1 d .
H19 H 0.4488 0.5377 0.1976 0.343 Uiso 1 1 calc R
C20 C 1.0383(4) 0.6372(3) 0.4328(3) 0.0538(12) Uani 1 1 d .
H20 H 1.0158 0.6841 0.4528 0.065 Uiso 1 1 calc R
O20 O 0.3057(11) 0.3692(13) 0.9660(8) 0.248(6) Uani 1 1 d .
H20A H 0.3397 0.3678 1.0091 0.372 Uiso 1 1 calc R
C21 C 1.1566(4) 0.6698(3) 0.4406(3) 0.0596(13) Uani 1 1 d .
H21 H 1.2141 0.7377 0.4663 0.071 Uiso 1 1 calc R
C22 C 1.1892(4) 0.6016(3) 0.4101(3) 0.0551(12) Uani 1 1 d .
H22 H 1.2693 0.6238 0.4137 0.066 Uiso 1 1 calc R
C23 C 1.1063(3) 0.5008(3) 0.3742(3) 0.0460(10) Uani 1 1 d .
H23 H 1.1306 0.4548 0.3552 0.055 Uiso 1 1 calc R
C24 C 0.8242(4) 0.5117(3) 0.3885(2) 0.0407(9) Uani 1 1 d .
C25 C 0.6280(4) 0.3937(4) 0.3955(4) 0.0635(14) Uani 1 1 d .
H25A H 0.5985 0.4337 0.3704 0.076 Uiso 1 1 calc R
H25B H 0.6294 0.4084 0.4495 0.076 Uiso 1 1 calc R
C26 C 0.5445(4) 0.2832(3) 0.3536(3) 0.0508(11) Uani 1 1 d .
C27 C 0.5034(4) 0.2062(3) 0.3915(3) 0.0490(10) Uani 1 1 d .
H27 H 0.5223 0.2162 0.4455 0.059 Uiso 1 1 calc R
C28 C 0.4272(5) 0.1103(4) 0.3305(4) 0.0693(15) Uani 1 1 d .
H28 H 0.3891 0.0488 0.3409 0.083 Uiso 1 1 calc R
C29 C 0.4160(5) 0.1172(4) 0.2575(4) 0.0733(16) Uani 1 1 d .
H29 H 0.3700 0.0612 0.2125 0.088 Uiso 1 1 calc R
C30 C 0.5400(3) 0.1350(3) 0.0850(2) 0.0371(8) Uani 1 1 d .
C31 C 0.4244(3) 0.0492(3) 0.0504(2) 0.0356(8) Uani 1 1 d .
C32 C 0.3385(4) 0.0574(3) -0.0057(2) 0.0453(10) Uani 1 1 d .
H32 H 0.2616 0.0015 -0.0290 0.054 Uiso 1 1 calc R
C33 C 0.3620(4) 0.1432(4) -0.0278(3) 0.0542(12) Uani 1 1 d .
H33 H 0.3024 0.1453 -0.0656 0.065 Uiso 1 1 calc R
C34 C 0.4742(4) 0.2261(4) 0.0063(3) 0.0524(11) Uani 1 1 d .
H34 H 0.4911 0.2855 -0.0077 0.063 Uiso 1 1 calc R
C35 C 0.5634(4) 0.2221(3) 0.0622(3) 0.0445(9) Uani 1 1 d .
H35 H 0.6398 0.2787 0.0845 0.053 Uiso 1 1 calc R
C36 C 0.3824(3) -0.0501(3) 0.0688(2) 0.0396(9) Uani 1 1 d .
C37 C 0.4271(4) -0.1581(3) 0.1400(3) 0.0477(10) Uani 1 1 d .
H37A H 0.4978 -0.1671 0.1536 0.057 Uiso 1 1 calc R
H37B H 0.3674 -0.2142 0.0937 0.057 Uiso 1 1 calc R
C38 C 0.3777(4) -0.1639(3) 0.2067(3) 0.0437(9) Uani 1 1 d .
C39 C 0.4305(5) -0.1651(4) 0.2792(3) 0.0573(12) Uani 1 1 d .
H39 H 0.5072 -0.1583 0.2959 0.069 Uiso 1 1 calc R
C40 C 0.3566(5) -0.1776(4) 0.3266(3) 0.0662(14) Uani 1 1 d .
H40 H 0.3795 -0.1806 0.3777 0.079 Uiso 1 1 calc R
C41 C 0.2506(5) -0.1848(4) 0.2909(3) 0.0632(14) Uani 1 1 d .
H41 H 0.1916 -0.1930 0.3139 0.076 Uiso 1 1 calc R
C42 C 0.8015(3) 0.1088(3) 0.4131(2) 0.0367(8) Uani 1 1 d .
C43 C 0.8898(3) 0.1079(3) 0.4714(2) 0.0380(8) Uani 1 1 d .
C44 C 0.8599(4) 0.0675(3) 0.5304(3) 0.0497(10) Uani 1 1 d .
H44 H 0.9197 0.0692 0.5706 0.060 Uiso 1 1 calc R
C45 C 0.7438(5) 0.0250(4) 0.5310(3) 0.0586(13) Uani 1 1 d .
H45 H 0.7247 -0.0031 0.5706 0.070 Uiso 1 1 calc R
C46 C 0.6572(4) 0.0244(4) 0.4733(3) 0.0596(13) Uani 1 1 d .
H46 H 0.5783 -0.0052 0.4735 0.072 Uiso 1 1 calc R
C47 C 0.6832(4) 0.0670(3) 0.4136(3) 0.0474(10) Uani 1 1 d .
H47 H 0.6232 0.0674 0.3751 0.057 Uiso 1 1 calc R
C48 C 1.0161(4) 0.1461(3) 0.4711(2) 0.0386(8) Uani 1 1 d .
C49 C 1.1525(4) 0.1401(4) 0.3997(3) 0.0504(11) Uani 1 1 d .
H49A H 1.1442 0.0834 0.3606 0.060 Uiso 1 1 calc R
H49B H 1.2063 0.1478 0.4496 0.060 Uiso 1 1 calc R
C50 C 1.2087(4) 0.2345(4) 0.3769(3) 0.0496(11) Uani 1 1 d .
C51 C 1.2240(4) 0.2405(4) 0.3046(3) 0.0584(12) Uani 1 1 d .
C52 C 1.2903(6) 0.3425(7) 0.3082(5) 0.092(2) Uani 1 1 d .
H52 H 1.3093 0.3619 0.2654 0.110 Uiso 1 1 calc R
C53 C 1.3241(6) 0.4092(5) 0.3771(6) 0.091(2) Uani 1 1 d .
H53 H 1.3697 0.4794 0.3881 0.110 Uiso 1 1 calc R
C54 C 1.4047(11) 0.5312(6) 0.8076(6) 0.163(5) Uani 1 1 d .
H54A H 1.3300 0.5329 0.7940 0.244 Uiso 1 1 calc R
H54B H 1.4639 0.5856 0.7956 0.244 Uiso 1 1 calc R
H54C H 1.4322 0.5391 0.8628 0.244 Uiso 1 1 calc R
C55 C 0.3494(13) 0.5754(12) 0.1499(14) 0.306(14) Uani 1 1 d .
H55A H 0.2974 0.5907 0.1731 0.458 Uiso 1 1 calc R
H55B H 0.3093 0.5440 0.0942 0.458 Uiso 1 1 calc R
H55C H 0.4222 0.6372 0.1597 0.458 Uiso 1 1 calc R
C56 C 0.3848(12) 0.4459(16) 0.9461(14) 0.318(15) Uani 1 1 d .
H56A H 0.4439 0.4996 0.9929 0.477 Uiso 1 1 calc R
H56B H 0.3422 0.4719 0.9142 0.477 Uiso 1 1 calc R
H56C H 0.4243 0.4204 0.9169 0.477 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'
S S 0.1246 0.1234 '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
O6 Sm1 O8 79.24(12) 2_766 .
O6 Sm1 O9 77.56(15) 2_766 .
O8 Sm1 O9 155.77(16) . .
O6 Sm1 O17 82.74(14) 2_766 .
O8 Sm1 O17 102.66(15) . .
O9 Sm1 O17 67.6(2) . .
O6 Sm1 O11 107.1(2) 2_766 .
O8 Sm1 O11 124.30(15) . .
O9 Sm1 O11 70.0(2) . .
O17 Sm1 O11 132.93(18) . .
O6 Sm1 O13 151.37(12) 2_766 .
O8 Sm1 O13 77.93(13) . .
O9 Sm1 O13 126.30(16) . .
O17 Sm1 O13 119.04(15) . .
O11 Sm1 O13 72.8(2) . .
O6 Sm1 O14 156.55(12) 2_766 .
O8 Sm1 O14 123.27(12) . .
O9 Sm1 O14 79.21(15) . .
O17 Sm1 O14 85.46(15) . .
O11 Sm1 O14 67.40(19) . .
O13 Sm1 O14 51.03(12) . .
O6 Sm1 O16 116.36(14) 2_766 .
O8 Sm1 O16 73.91(13) . .
O9 Sm1 O16 110.68(18) . .
O17 Sm1 O16 50.31(15) . .
O11 Sm1 O16 135.8(2) . .
O13 Sm1 O16 73.13(14) . .
O14 Sm1 O16 69.39(14) . .
O6 Sm1 O10 82.30(13) 2_766 .
O8 Sm1 O10 78.74(13) . .
O9 Sm1 O10 104.8(2) . .
O17 Sm1 O10 164.42(16) . .
O11 Sm1 O10 49.07(15) . .
O13 Sm1 O10 76.51(15) . .
O14 Sm1 O10 106.93(13) . .
O16 Sm1 O10 142.53(15) . .
C6 O1 C2 116.3(3) . .
C14 S1 C17 90.1(5) . .
C4 C1 C2 112.6(3) . .
C4 C1 C3 107.6(3) . .
C2 C1 C3 108.9(3) . .
C4 C1 C5 110.6(3) . .
C2 C1 C5 106.7(3) . .
C3 C1 C5 110.5(3) . .
C12 N1 C13 123.1(4) . .
C12 N1 H1 118.5 . .
C13 N1 H1 118.5 . .
C18 O2 C3 117.3(3) . .
O1 C2 C1 109.7(3) . .
O1 C2 H2A 109.7 . .
C1 C2 H2A 109.7 . .
O1 C2 H2B 109.7 . .
C1 C2 H2B 109.7 . .
H2A C2 H2B 108.2 . .
C24 N2 C25 124.4(4) . .
C24 N2 H2 117.8 . .
C25 N2 H2 117.8 . .
C41 S3 C38 92.1(2) . .
C30 O3 C4 117.3(3) . .
C36 N3 C37 122.7(3) . .
C36 N3 H3 118.7 . .
C37 N3 H3 118.7 . .
O2 C3 C1 108.0(3) . .
O2 C3 H3A 110.1 . .
C1 C3 H3A 110.1 . .
O2 C3 H3B 110.1 . .
C1 C3 H3B 110.1 . .
H3A C3 H3B 108.4 . .
C53 S4 C50 92.0(3) . .
C42 O4 C5 119.1(3) . .
C48 N4 C49 124.7(4) . .
C48 N4 H4 117.6 . .
C49 N4 H4 117.6 . .
O3 C4 C1 109.4(3) . .
O3 C4 H4A 109.8 . .
C1 C4 H4A 109.8 . .
O3 C4 H4B 109.8 . .
C1 C4 H4B 109.8 . .
H4A C4 H4B 108.2 . .
C29 S5 C26 92.9(3) . .
O4 C5 C1 106.1(3) . .
O4 C5 H5A 110.5 . .
C1 C5 H5A 110.5 . .
O4 C5 H5B 110.5 . .
C1 C5 H5B 110.5 . .
H5A C5 H5B 108.7 . .
O12 N5 O11 120.5(6) . .
O12 N5 O10 123.8(5) . .
O11 N5 O10 115.6(5) . .
C24 O6 Sm1 164.7(3) . 2_766
O1 C6 C11 123.7(4) . .
O1 C6 C7 116.5(4) . .
C11 C6 C7 119.7(4) . .
O15 N6 O13 121.7(5) . .
O15 N6 O14 122.3(5) . .
O13 N6 O14 116.1(4) . .
O18 N7 O17 123.9(5) . .
O18 N7 O16 121.2(6) . .
O17 N7 O16 114.8(4) . .
C8 C7 C6 118.7(4) . .
C8 C7 C12 119.0(4) . .
C6 C7 C12 122.3(4) . .
C48 O8 Sm1 168.8(3) . .
C9 C8 C7 121.7(5) . .
C9 C8 H8 119.1 . .
C7 C8 H8 119.1 . .
C54 O9 Sm1 141.5(7) . .
C8 C9 C10 119.8(5) . .
C8 C9 H9 120.1 . .
C10 C9 H9 120.1 . .
N5 O10 Sm1 95.8(3) . .
C11 C10 C9 120.0(5) . .
C11 C10 H10 120.0 . .
C9 C10 H10 120.0 . .
C10 C11 C6 120.0(4) . .
C10 C11 H11 120.0 . .
C6 C11 H11 120.0 . .
N5 O11 Sm1 98.6(4) . .
O5 C12 N1 122.7(5) . .
O5 C12 C7 119.1(5) . .
N1 C12 C7 118.1(4) . .
N6 O13 Sm1 97.2(3) . .
N1 C13 C14 113.9(4) . .
N1 C13 H13A 108.8 . .
C14 C13 H13A 108.8 . .
N1 C13 H13B 108.8 . .
C14 C13 H13B 108.8 . .
H13A C13 H13B 107.7 . .
N6 O14 Sm1 95.4(3) . .
C15 C14 C13 122.5(6) . .
C15 C14 S1 115.7(5) . .
C13 C14 S1 121.8(4) . .
C16 C15 C14 103.6(8) . .
C16 C15 H15 128.2 . .
C14 C15 H15 128.2 . .
N7 O16 Sm1 95.3(3) . .
C15 C16 C17 123.7(11) . .
C15 C16 H16 118.1 . .
C17 C16 H16 118.1 . .
N7 O17 Sm1 99.6(3) . .
C16 C17 S1 106.9(9) . .
C16 C17 H17 126.6 . .
S1 C17 H17 126.6 . .
O2 C18 C23 122.9(4) . .
O2 C18 C19 117.4(3) . .
C23 C18 C19 119.7(3) . .
C20 C19 C18 118.1(4) . .
C20 C19 C24 116.5(4) . .
C18 C19 C24 125.4(3) . .
C55 O19 H19 109.5 . .
C21 C20 C19 121.9(4) . .
C21 C20 H20 119.0 . .
C19 C20 H20 119.0 . .
C56 O20 H20A 109.5 . .
C22 C21 C20 119.1(4) . .
C22 C21 H21 120.5 . .
C20 C21 H21 120.5 . .
C21 C22 C23 121.2(4) . .
C21 C22 H22 119.4 . .
C23 C22 H22 119.4 . .
C22 C23 C18 120.0(4) . .
C22 C23 H23 120.0 . .
C18 C23 H23 120.0 . .
O6 C24 N2 120.5(4) . .
O6 C24 C19 120.4(4) . .
N2 C24 C19 119.1(4) . .
N2 C25 C26 111.6(4) . .
N2 C25 H25A 109.3 . .
C26 C25 H25A 109.3 . .
N2 C25 H25B 109.3 . .
C26 C25 H25B 109.3 . .
H25A C25 H25B 108.0 . .
C27 C26 C25 124.8(5) . .
C27 C26 S5 112.4(3) . .
C25 C26 S5 122.7(4) . .
C26 C27 C28 107.1(5) . .
C26 C27 H27 126.4 . .
C28 C27 H27 126.4 . .
C29 C28 C27 114.2(5) . .
C29 C28 H28 122.9 . .
C27 C28 H28 122.9 . .
C28 C29 S5 113.3(4) . .
C28 C29 H29 123.4 . .
S5 C29 H29 123.4 . .
O3 C30 C35 122.3(3) . .
O3 C30 C31 118.6(3) . .
C35 C30 C31 119.1(4) . .
C32 C31 C30 117.3(4) . .
C32 C31 C36 116.1(3) . .
C30 C31 C36 126.5(3) . .
C33 C32 C31 123.2(4) . .
C33 C32 H32 118.4 . .
C31 C32 H32 118.4 . .
C32 C33 C34 119.0(4) . .
C32 C33 H33 120.5 . .
C34 C33 H33 120.5 . .
C33 C34 C35 120.2(4) . .
C33 C34 H34 119.9 . .
C35 C34 H34 119.9 . .
C30 C35 C34 121.1(4) . .
C30 C35 H35 119.5 . .
C34 C35 H35 119.5 . .
O7 C36 N3 120.8(4) . .
O7 C36 C31 119.9(4) . .
N3 C36 C31 119.3(3) . .
N3 C37 C38 114.6(4) . .
N3 C37 H37A 108.6 . .
C38 C37 H37A 108.6 . .
N3 C37 H37B 108.6 . .
C38 C37 H37B 108.6 . .
H37A C37 H37B 107.6 . .
C39 C38 C37 127.0(4) . .
C39 C38 S3 110.5(4) . .
C37 C38 S3 122.4(3) . .
C38 C39 C40 112.8(5) . .
C38 C39 H39 123.6 . .
C40 C39 H39 123.6 . .
C41 C40 C39 113.4(5) . .
C41 C40 H40 123.3 . .
C39 C40 H40 123.3 . .
C40 C41 S3 111.2(4) . .
C40 C41 H41 124.4 . .
S3 C41 H41 124.4 . .
O4 C42 C43 116.5(3) . .
O4 C42 C47 123.6(4) . .
C43 C42 C47 119.9(4) . .
C44 C43 C42 119.3(4) . .
C44 C43 C48 118.5(4) . .
C42 C43 C48 122.1(3) . .
C45 C44 C43 121.3(4) . .
C45 C44 H44 119.3 . .
C43 C44 H44 119.3 . .
C46 C45 C44 119.3(4) . .
C46 C45 H45 120.4 . .
C44 C45 H45 120.4 . .
C45 C46 C47 121.7(4) . .
C45 C46 H46 119.1 . .
C47 C46 H46 119.1 . .
C42 C47 C46 118.4(4) . .
C42 C47 H47 120.8 . .
C46 C47 H47 120.8 . .
O8 C48 N4 121.4(4) . .
O8 C48 C43 119.8(4) . .
N4 C48 C43 118.8(4) . .
N4 C49 C50 114.2(4) . .
N4 C49 H49A 108.7 . .
C50 C49 H49A 108.7 . .
N4 C49 H49B 108.7 . .
C50 C49 H49B 108.7 . .
H49A C49 H49B 107.6 . .
C51 C50 C49 126.8(5) . .
C51 C50 S4 111.4(4) . .
C49 C50 S4 121.7(4) . .
C50 C51 C52 109.9(6) . .
C53 C52 C51 114.9(6) . .
C53 C52 H52 122.6 . .
C51 C52 H52 122.6 . .
C52 C53 S4 111.9(5) . .
C52 C53 H53 124.1 . .
S4 C53 H53 124.1 . .
O9 C54 H54A 109.5 . .
O9 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
O9 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
O19 C55 H55A 109.5 . .
O19 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
O19 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
O20 C56 H56A 109.5 . .
O20 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
O20 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 O6 2.342(3) 2_766
Sm1 O8 2.351(3) .
Sm1 O9 2.429(4) .
Sm1 O17 2.445(4) .
Sm1 O11 2.478(5) .
Sm1 O13 2.481(3) .
Sm1 O14 2.517(3) .
Sm1 O16 2.522(4) .
Sm1 O10 2.523(4) .
O1 C6 1.362(5) .
O1 C2 1.425(4) .
S1 C14 1.671(6) .
S1 C17 1.719(10) .
C1 C4 1.518(5) .
C1 C2 1.524(5) .
C1 C3 1.525(5) .
C1 C5 1.537(5) .
N1 C12 1.322(6) .
N1 C13 1.457(6) .
N1 H1 0.8600 .
O2 C18 1.372(4) .
O2 C3 1.431(5) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
N2 C24 1.318(5) .
N2 C25 1.468(5) .
N2 H2 0.8600 .
S3 C41 1.709(5) .
S3 C38 1.714(4) .
O3 C30 1.356(4) .
O3 C4 1.425(4) .
N3 C36 1.326(5) .
N3 C37 1.448(5) .
N3 H3 0.8600 .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
S4 C53 1.686(8) .
S4 C50 1.694(5) .
O4 C42 1.356(5) .
O4 C5 1.431(4) .
N4 C48 1.294(5) .
N4 C49 1.473(5) .
N4 H4 0.8600 .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
S5 C29 1.653(6) .
S5 C26 1.679(5) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
O5 C12 1.239(5) .
N5 O12 1.198(6) .
N5 O11 1.217(6) .
N5 O10 1.237(6) .
O6 C24 1.240(5) .
O6 Sm1 2.342(3) 2_766
C6 C11 1.395(6) .
C6 C7 1.398(6) .
N6 O15 1.194(5) .
N6 O13 1.267(6) .
N6 O14 1.270(5) .
O7 C36 1.236(5) .
N7 O18 1.209(6) .
N7 O17 1.244(6) .
N7 O16 1.263(6) .
C7 C8 1.382(7) .
C7 C12 1.489(7) .
O8 C48 1.258(5) .
C8 C9 1.365(8) .
C8 H8 0.9300 .
O9 C54 1.227(10) .
C9 C10 1.383(8) .
C9 H9 0.9300 .
C10 C11 1.382(6) .
C10 H10 0.9300 .
C11 H11 0.9300 .
C13 C14 1.501(8) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 C15 1.442(9) .
C15 C16 1.290(18) .
C15 H15 0.9300 .
C16 C17 1.362(16) .
C16 H16 0.9300 .
C17 H17 0.9300 .
C18 C23 1.385(5) .
C18 C19 1.394(6) .
C19 C20 1.387(6) .
C19 C24 1.489(5) .
O19 C55 1.293(13) .
O19 H19 0.8200 .
C20 C21 1.365(7) .
C20 H20 0.9300 .
O20 C56 1.359(16) .
O20 H20A 0.8200 .
C21 C22 1.362(7) .
C21 H21 0.9300 .
C22 C23 1.369(6) .
C22 H22 0.9300 .
C23 H23 0.9300 .
C25 C26 1.490(6) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C26 C27 1.432(6) .
C27 C28 1.439(7) .
C27 H27 0.9300 .
C28 C29 1.337(8) .
C28 H28 0.9300 .
C29 H29 0.9300 .
C30 C35 1.387(6) .
C30 C31 1.408(5) .
C31 C32 1.400(6) .
C31 C36 1.500(6) .
C32 C33 1.362(7) .
C32 H32 0.9300 .
C33 C34 1.365(7) .
C33 H33 0.9300 .
C34 C35 1.393(6) .
C34 H34 0.9300 .
C35 H35 0.9300 .
C37 C38 1.502(6) .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C38 C39 1.356(7) .
C39 C40 1.410(7) .
C39 H39 0.9300 .
C40 C41 1.334(7) .
C40 H40 0.9300 .
C41 H41 0.9300 .
C42 C43 1.385(5) .
C42 C47 1.396(5) .
C43 C44 1.381(6) .
C43 C48 1.493(5) .
C44 C45 1.370(7) .
C44 H44 0.9300 .
C45 C46 1.353(7) .
C45 H45 0.9300 .
C46 C47 1.397(6) .
C46 H46 0.9300 .
C47 H47 0.9300 .
C49 C50 1.489(6) .
C49 H49A 0.9700 .
C49 H49B 0.9700 .
C50 C51 1.394(7) .
C51 C52 1.398(9) .
C52 C53 1.322(10) .
C52 H52 0.9300 .
C53 H53 0.9300 .
C54 H54A 0.9600 .
C54 H54B 0.9600 .
C54 H54C 0.9600 .
C55 H55A 0.9600 .
C55 H55B 0.9600 .
C55 H55C 0.9600 .
C56 H56A 0.9600 .
C56 H56B 0.9600 .
C56 H56C 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
C6 O1 C2 C1 165.0(3) .
C4 C1 C2 O1 60.6(4) .
C3 C1 C2 O1 -58.7(4) .
C5 C1 C2 O1 -178.0(3) .
C18 O2 C3 C1 -172.8(3) .
C4 C1 C3 O2 65.7(4) .
C2 C1 C3 O2 -172.0(3) .
C5 C1 C3 O2 -55.1(4) .
C30 O3 C4 C1 176.5(3) .
C2 C1 C4 O3 65.2(4) .
C3 C1 C4 O3 -174.8(3) .
C5 C1 C4 O3 -54.0(4) .
C42 O4 C5 C1 -171.9(3) .
C4 C1 C5 O4 -171.4(3) .
C2 C1 C5 O4 65.9(4) .
C3 C1 C5 O4 -52.4(4) .
C2 O1 C6 C11 10.7(5) .
C2 O1 C6 C7 -167.7(3) .
O1 C6 C7 C8 176.1(4) .
C11 C6 C7 C8 -2.4(6) .
O1 C6 C7 C12 -3.2(6) .
C11 C6 C7 C12 178.3(4) .
O6 Sm1 O8 C48 -119.7(15) 2_766
O9 Sm1 O8 C48 -136.7(15) .
O17 Sm1 O8 C48 160.3(15) .
O11 Sm1 O8 C48 -16.3(16) .
O13 Sm1 O8 C48 42.9(15) .
O14 Sm1 O8 C48 67.4(15) .
O16 Sm1 O8 C48 118.6(15) .
O10 Sm1 O8 C48 -35.5(15) .
C6 C7 C8 C9 1.0(7) .
C12 C7 C8 C9 -179.6(5) .
O6 Sm1 O9 C54 34.8(12) 2_766
O8 Sm1 O9 C54 51.8(15) .
O17 Sm1 O9 C54 122.0(13) .
O11 Sm1 O9 C54 -78.8(12) .
O13 Sm1 O9 C54 -127.6(12) .
O14 Sm1 O9 C54 -148.5(12) .
O16 Sm1 O9 C54 148.6(12) .
O10 Sm1 O9 C54 -43.7(12) .
C7 C8 C9 C10 0.9(8) .
O12 N5 O10 Sm1 -171.9(6) .
O11 N5 O10 Sm1 9.2(7) .
O6 Sm1 O10 N5 -126.0(4) 2_766
O8 Sm1 O10 N5 153.5(4) .
O9 Sm1 O10 N5 -51.1(4) .
O17 Sm1 O10 N5 -109.7(6) .
O11 Sm1 O10 N5 -5.4(4) .
O13 Sm1 O10 N5 73.4(4) .
O14 Sm1 O10 N5 31.9(4) .
O16 Sm1 O10 N5 109.9(4) .
C8 C9 C10 C11 -1.4(8) .
C9 C10 C11 C6 0.0(7) .
O1 C6 C11 C10 -176.5(4) .
C7 C6 C11 C10 1.9(6) .
O12 N5 O11 Sm1 171.6(6) .
O10 N5 O11 Sm1 -9.5(7) .
O6 Sm1 O11 N5 68.7(6) 2_766
O8 Sm1 O11 N5 -19.8(7) .
O9 Sm1 O11 N5 138.1(6) .
O17 Sm1 O11 N5 164.7(4) .
O13 Sm1 O11 N5 -81.3(5) .
O14 Sm1 O11 N5 -135.6(6) .
O16 Sm1 O11 N5 -122.5(5) .
O10 Sm1 O11 N5 5.5(4) .
C13 N1 C12 O5 -3.3(8) .
C13 N1 C12 C7 -179.0(4) .
C8 C7 C12 O5 -48.2(6) .
C6 C7 C12 O5 131.1(5) .
C8 C7 C12 N1 127.6(5) .
C6 C7 C12 N1 -53.1(6) .
O15 N6 O13 Sm1 176.2(5) .
O14 N6 O13 Sm1 -4.6(5) .
O6 Sm1 O13 N6 -166.1(3) 2_766
O8 Sm1 O13 N6 156.2(3) .
O9 Sm1 O13 N6 -24.1(4) .
O17 Sm1 O13 N6 58.2(4) .
O11 Sm1 O13 N6 -71.8(3) .
O14 Sm1 O13 N6 2.7(3) .
O16 Sm1 O13 N6 79.5(3) .
O10 Sm1 O13 N6 -122.7(3) .
C12 N1 C13 C14 -97.8(6) .
O15 N6 O14 Sm1 -176.3(5) .
O13 N6 O14 Sm1 4.5(5) .
O6 Sm1 O14 N6 163.8(3) 2_766
O8 Sm1 O14 N6 -34.2(3) .
O9 Sm1 O14 N6 155.6(3) .
O17 Sm1 O14 N6 -136.4(3) .
O11 Sm1 O14 N6 83.0(3) .
O13 Sm1 O14 N6 -2.7(3) .
O16 Sm1 O14 N6 -87.3(3) .
O10 Sm1 O14 N6 53.3(3) .
N1 C13 C14 C15 -112.6(5) .
N1 C13 C14 S1 68.9(5) .
C17 S1 C14 C15 1.6(5) .
C17 S1 C14 C13 -179.9(5) .
C13 C14 C15 C16 -179.5(6) .
S1 C14 C15 C16 -1.0(8) .
O18 N7 O16 Sm1 179.1(5) .
O17 N7 O16 Sm1 -1.5(5) .
O6 Sm1 O16 N7 54.4(3) 2_766
O8 Sm1 O16 N7 123.3(3) .
O9 Sm1 O16 N7 -31.6(4) .
O17 Sm1 O16 N7 0.9(3) .
O11 Sm1 O16 N7 -113.7(4) .
O13 Sm1 O16 N7 -154.7(3) .
O14 Sm1 O16 N7 -100.7(3) .
O10 Sm1 O16 N7 168.1(3) .
C14 C15 C16 C17 -0.5(12) .
O18 N7 O17 Sm1 -179.1(5) .
O16 N7 O17 Sm1 1.6(5) .
O6 Sm1 O17 N7 -134.4(4) 2_766
O8 Sm1 O17 N7 -57.2(4) .
O9 Sm1 O17 N7 146.1(4) .
O11 Sm1 O17 N7 119.0(4) .
O13 Sm1 O17 N7 25.9(4) .
O14 Sm1 O17 N7 65.9(4) .
O16 Sm1 O17 N7 -0.9(3) .
O10 Sm1 O17 N7 -150.7(5) .
C15 C16 C17 S1 1.6(13) .
C14 S1 C17 C16 -1.6(7) .
C3 O2 C18 C23 -9.0(6) .
C3 O2 C18 C19 169.9(4) .
O2 C18 C19 C20 -178.8(4) .
C23 C18 C19 C20 0.1(6) .
O2 C18 C19 C24 -1.5(6) .
C23 C18 C19 C24 177.4(4) .
C18 C19 C20 C21 0.0(7) .
C24 C19 C20 C21 -177.7(5) .
C19 C20 C21 C22 1.0(8) .
C20 C21 C22 C23 -2.1(8) .
C21 C22 C23 C18 2.1(8) .
O2 C18 C23 C22 177.8(4) .
C19 C18 C23 C22 -1.1(7) .
Sm1 O6 C24 N2 -147.6(10) 2_766
Sm1 O6 C24 C19 33.5(14) 2_766
C25 N2 C24 O6 -4.4(8) .
C25 N2 C24 C19 174.5(5) .
C20 C19 C24 O6 34.8(6) .
C18 C19 C24 O6 -142.6(5) .
C20 C19 C24 N2 -144.2(5) .
C18 C19 C24 N2 38.4(6) .
C24 N2 C25 C26 143.6(5) .
N2 C25 C26 C27 103.0(6) .
N2 C25 C26 S5 -74.8(6) .
C29 S5 C26 C27 0.3(4) .
C29 S5 C26 C25 178.4(4) .
C25 C26 C27 C28 -178.6(4) .
S5 C26 C27 C28 -0.6(5) .
C26 C27 C28 C29 0.7(6) .
C27 C28 C29 S5 -0.5(7) .
C26 S5 C29 C28 0.1(5) .
C4 O3 C30 C35 5.4(6) .
C4 O3 C30 C31 -174.4(3) .
O3 C30 C31 C32 179.6(4) .
C35 C30 C31 C32 -0.2(6) .
O3 C30 C31 C36 1.1(6) .
C35 C30 C31 C36 -178.7(4) .
C30 C31 C32 C33 0.2(6) .
C36 C31 C32 C33 178.8(4) .
C31 C32 C33 C34 -0.5(7) .
C32 C33 C34 C35 0.8(7) .
O3 C30 C35 C34 -179.2(4) .
C31 C30 C35 C34 0.6(6) .
C33 C34 C35 C30 -0.9(7) .
C37 N3 C36 O7 2.5(6) .
C37 N3 C36 C31 -178.6(4) .
C32 C31 C36 O7 -2.4(6) .
C30 C31 C36 O7 176.0(4) .
C32 C31 C36 N3 178.7(4) .
C30 C31 C36 N3 -2.9(6) .
C36 N3 C37 C38 -88.8(5) .
N3 C37 C38 C39 -111.9(5) .
N3 C37 C38 S3 71.7(5) .
C41 S3 C38 C39 -0.4(4) .
C41 S3 C38 C37 176.5(4) .
C37 C38 C39 C40 -176.1(4) .
S3 C38 C39 C40 0.6(6) .
C38 C39 C40 C41 -0.6(7) .
C39 C40 C41 S3 0.3(7) .
C38 S3 C41 C40 0.0(5) .
C5 O4 C42 C43 178.6(3) .
C5 O4 C42 C47 -4.3(6) .
O4 C42 C43 C44 175.8(4) .
C47 C42 C43 C44 -1.4(6) .
O4 C42 C43 C48 -6.4(6) .
C47 C42 C43 C48 176.4(4) .
C42 C43 C44 C45 2.3(7) .
C48 C43 C44 C45 -175.6(4) .
C43 C44 C45 C46 -1.3(8) .
C44 C45 C46 C47 -0.7(8) .
O4 C42 C47 C46 -177.5(4) .
C43 C42 C47 C46 -0.5(7) .
C45 C46 C47 C42 1.6(8) .
Sm1 O8 C48 N4 -141.8(13) .
Sm1 O8 C48 C43 36.6(17) .
C49 N4 C48 O8 3.2(7) .
C49 N4 C48 C43 -175.2(4) .
C44 C43 C48 O8 -49.4(6) .
C42 C43 C48 O8 132.8(4) .
C44 C43 C48 N4 129.1(4) .
C42 C43 C48 N4 -48.7(6) .
C48 N4 C49 C50 -90.1(5) .
N4 C49 C50 C51 -108.7(5) .
N4 C49 C50 S4 76.8(5) .
C53 S4 C50 C51 -0.9(4) .
C53 S4 C50 C49 174.3(4) .
C49 C50 C51 C52 -174.5(5) .
S4 C50 C51 C52 0.5(6) .
C50 C51 C52 C53 0.4(8) .
C51 C52 C53 S4 -1.1(8) .
C50 S4 C53 C52 1.2(6) .
