#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:17:58 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179962 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/56/7025682.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_7025682
loop_
_publ_author_name
'Gardiner, Michael G.'
'James, Adam N.'
'Jones, Cameron'
'Schulten, Christian'
_publ_section_title
;
 Sm(II) reduction chemistry of heteroalkynes: stable adducts, reductive
 coupling, reductive C-C/C-N bond cleavage and trapping of the tert-butyl
 fragment with bulky nitriles, phosphaalkynes and isonitriles.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6864
_journal_page_last               6870
_journal_paper_doi               10.1039/c002778b
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         '(C43 H63 N5 Sm), (C6 H6)'
_chemical_formula_sum            'C49 H69 N5 Sm'
_chemical_formula_weight         878.44
_chemical_name_systematic
;
?
;
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      36
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.460(6)
_cell_length_b                   28.000(15)
_cell_length_c                   18.760(4)
_cell_measurement_reflns_used    49950
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.67
_cell_measurement_theta_min      1.54
_cell_volume                     9171(6)
_computing_cell_refinement       XDS
_computing_data_collection       BLU-ICE
_computing_data_reduction        XDS
_computing_molecular_graphics
;
'X-SEED (Barbour, 2008) and ORTEPIII (Farrugia, 1998)'
;
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 'ADSC Q210'
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  '3-BM1 Australian Synchrotron'
_diffrn_measurement_method       Rotation
_diffrn_radiation_monochromator  Si<111>
_diffrn_radiation_source         'Synchrotron BM'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.75277
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_sigmaI/netI    0.0243
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            49806
_diffrn_reflns_theta_full        25.67
_diffrn_reflns_theta_max         25.67
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    1.318
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3680
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.138
_refine_diff_density_min         -1.598
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.359(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         7138
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0306
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0203P)²+64.2719P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0748
_refine_ls_wR_factor_ref         0.0748
_reflns_number_gt                7124
_reflns_number_total             7138
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c002778b.txt
_cod_data_source_block           e:\cncrys~1\smtbucn\ajas12ax
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      Cmc21
_cod_database_code               7025682
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Sm1 Sm 0.0000 0.468701(10) 0.437083(16) 0.01660(9) Uani 1 2 d S
Sm2 Sm 0.0000 0.149252(10) 0.404356(17) 0.01241(8) Uani 1 2 d S
N1 N 0.0000 0.40892(19) 0.3164(3) 0.0172(12) Uani 1 2 d S
N2 N 0.1293(2) 0.42493(12) 0.4407(2) 0.0174(8) Uani 1 1 d .
N3 N 0.0000 0.41892(19) 0.5655(3) 0.0180(13) Uani 1 2 d S
N4 N 0.0000 0.5619(2) 0.4377(5) 0.0418(17) Uani 1 2 d S
N5 N 0.0000 0.1952(2) 0.2852(3) 0.0149(13) Uani 1 2 d S
N6 N 0.13762(19) 0.20382(11) 0.4069(3) 0.0144(7) Uani 1 1 d .
N7 N 0.0000 0.18863(19) 0.5269(3) 0.0145(12) Uani 1 2 d S
N8 N 0.0000 0.0562(2) 0.4133(5) 0.0384(18) Uani 1 2 d S
C1 C 0.0405(3) 0.48149(18) 0.2836(3) 0.0256(12) Uani 1 1 d .
H1 H 0.0721 0.5080 0.2722 0.031 Uiso 1 1 calc R
C2 C 0.0660(3) 0.43678(17) 0.3026(2) 0.0189(10) Uani 1 1 d .
C3 C 0.1464(3) 0.41799(19) 0.3082(3) 0.0228(12) Uani 1 1 d .
C4 C 0.1636(3) 0.40215(16) 0.3842(2) 0.0183(11) Uani 1 1 d .
C5 C 0.2182(3) 0.36966(16) 0.4080(3) 0.0265(10) Uani 1 1 d .
H5 H 0.2495 0.3497 0.3791 0.032 Uiso 1 1 calc R
C6 C 0.2183(3) 0.37190(18) 0.4830(3) 0.0252(11) Uani 1 1 d .
H6 H 0.2495 0.3540 0.5147 0.030 Uiso 1 1 calc R
C7 C 0.1628(3) 0.40612(17) 0.5012(3) 0.0213(11) Uani 1 1 d .
C8 C 0.1466(3) 0.42745(18) 0.5729(3) 0.0211(11) Uani 1 1 d .
C9 C 0.0656(3) 0.44709(17) 0.5767(3) 0.0190(10) Uani 1 1 d .
C10 C 0.0408(3) 0.49262(17) 0.5906(3) 0.0203(10) Uani 1 1 d .
H10 H 0.0727 0.5196 0.5989 0.024 Uiso 1 1 calc R
C11 C 0.1593(3) 0.37649(19) 0.2552(3) 0.0250(11) Uani 1 1 d .
H11A H 0.2138 0.3668 0.2575 0.030 Uiso 1 1 calc R
H11B H 0.1281 0.3489 0.2706 0.030 Uiso 1 1 calc R
C12 C 0.1396(4) 0.3880(2) 0.1782(3) 0.0388(15) Uani 1 1 d .
H12A H 0.1493 0.3599 0.1484 0.058 Uiso 1 1 calc R
H12B H 0.1714 0.4147 0.1617 0.058 Uiso 1 1 calc R
H12C H 0.0854 0.3969 0.1749 0.058 Uiso 1 1 calc R
C13 C 0.2020(4) 0.4598(2) 0.2901(4) 0.0412(16) Uani 1 1 d .
H13A H 0.1906 0.4700 0.2407 0.049 Uiso 1 1 calc R
H13B H 0.1883 0.4869 0.3215 0.049 Uiso 1 1 calc R
C14 C 0.2824(6) 0.4534(4) 0.2950(7) 0.097(3) Uani 1 1 d .
H14A H 0.3083 0.4832 0.2822 0.145 Uiso 1 1 calc R
H14B H 0.2984 0.4280 0.2623 0.145 Uiso 1 1 calc R
H14C H 0.2960 0.4445 0.3440 0.145 Uiso 1 1 calc R
C15 C 0.2049(3) 0.46853(19) 0.5885(3) 0.0319(14) Uani 1 1 d .
H15A H 0.1865 0.4863 0.6307 0.038 Uiso 1 1 calc R
H15B H 0.2545 0.4538 0.6014 0.038 Uiso 1 1 calc R
C16 C 0.2191(3) 0.5037(2) 0.5301(3) 0.0412(15) Uani 1 1 d .
H16A H 0.2563 0.5276 0.5463 0.062 Uiso 1 1 calc R
H16B H 0.1710 0.5195 0.5174 0.062 Uiso 1 1 calc R
H16C H 0.2395 0.4870 0.4883 0.062 Uiso 1 1 calc R
C17 C 0.1579(3) 0.3893(2) 0.6331(3) 0.0276(12) Uani 1 1 d .
H17A H 0.1278 0.3605 0.6206 0.033 Uiso 1 1 calc R
H17B H 0.2125 0.3799 0.6342 0.033 Uiso 1 1 calc R
C18 C 0.1346(4) 0.4055(2) 0.7074(3) 0.0380(14) Uani 1 1 d .
H18A H 0.1430 0.3794 0.7413 0.057 Uiso 1 1 calc R
H18B H 0.0803 0.4143 0.7074 0.057 Uiso 1 1 calc R
H18C H 0.1655 0.4332 0.7214 0.057 Uiso 1 1 calc R
C19 C 0.0000 0.3589(2) 0.3410(4) 0.0179(14) Uani 1 2 d S
H19A H 0.0000 0.3376 0.2996 0.027 Uiso 1 2 calc SR
H19C H -0.0458 0.3530 0.3698 0.027 Uiso 0.50 1 calc PR
H19B H 0.0458 0.3530 0.3698 0.027 Uiso 0.50 1 calc PR
C20 C 0.0000 0.3674(2) 0.5502(4) 0.0218(16) Uani 1 2 d S
H20A H 0.0000 0.3495 0.5951 0.033 Uiso 1 2 calc SR
H20B H 0.0458 0.3592 0.5226 0.033 Uiso 0.50 1 calc PR
H20C H -0.0458 0.3592 0.5226 0.033 Uiso 0.50 1 calc PR
C21 C 0.0000 0.6021(3) 0.4338(6) 0.0392(19) Uani 1 2 d S
C22 C 0.0000 0.6542(2) 0.4369(5) 0.0315(18) Uani 1 2 d S
C23 C 0.0712(4) 0.6714(3) 0.3961(5) 0.061(2) Uani 1 1 d .
H23A H 0.0732 0.7063 0.3969 0.091 Uiso 1 1 calc R
H23B H 0.0686 0.6602 0.3467 0.091 Uiso 1 1 calc R
H23C H 0.1174 0.6585 0.4189 0.091 Uiso 1 1 calc R
C24 C 0.0000 0.6715(3) 0.5147(5) 0.050(3) Uani 1 2 d S
H24A H 0.0000 0.7065 0.5156 0.076 Uiso 1 2 calc SR
H24B H 0.0458 0.6595 0.5390 0.076 Uiso 0.50 1 calc PR
H24C H -0.0458 0.6595 0.5390 0.076 Uiso 0.50 1 calc PR
C25 C 0.0412(3) 0.25759(17) 0.2157(3) 0.0177(10) Uani 1 1 d .
H25 H 0.0741 0.2792 0.1915 0.021 Uiso 1 1 calc R
C26 C 0.0627(3) 0.21917(16) 0.2588(3) 0.0140(10) Uani 1 1 d .
C27 C 0.1420(3) 0.19829(18) 0.2692(3) 0.0152(10) Uani 1 1 d .
C28 C 0.1489(3) 0.17743(17) 0.3442(3) 0.0143(10) Uani 1 1 d .
C29 C 0.1649(3) 0.13156(17) 0.3644(3) 0.0193(11) Uani 1 1 d .
H29 H 0.1745 0.1055 0.3333 0.023 Uiso 1 1 calc R
C30 C 0.1649(3) 0.12964(15) 0.4403(3) 0.0187(10) Uani 1 1 d .
H30 H 0.1745 0.1021 0.4685 0.022 Uiso 1 1 calc R
C31 C 0.1483(3) 0.17506(17) 0.4661(3) 0.0173(11) Uani 1 1 d .
C32 C 0.1422(3) 0.19179(17) 0.5422(3) 0.0159(11) Uani 1 1 d .
C33 C 0.0633(3) 0.21164(16) 0.5565(3) 0.0152(10) Uani 1 1 d .
C34 C 0.0403(3) 0.24844(17) 0.6006(3) 0.0193(10) Uani 1 1 d .
H34 H 0.0726 0.2697 0.6261 0.023 Uiso 1 1 calc R
C35 C 0.1501(3) 0.15501(19) 0.2172(3) 0.0177(11) Uani 1 1 d .
H35A H 0.2009 0.1401 0.2247 0.021 Uiso 1 1 calc R
H35B H 0.1108 0.1309 0.2295 0.021 Uiso 1 1 calc R
C36 C 0.1419(3) 0.1678(2) 0.1388(3) 0.0262(12) Uani 1 1 d .
H36A H 0.1473 0.1389 0.1097 0.039 Uiso 1 1 calc R
H36B H 0.1817 0.1908 0.1255 0.039 Uiso 1 1 calc R
H36C H 0.0913 0.1820 0.1305 0.039 Uiso 1 1 calc R
C37 C 0.2052(3) 0.23592(17) 0.2549(3) 0.0192(11) Uani 1 1 d .
H37A H 0.1985 0.2486 0.2060 0.023 Uiso 1 1 calc R
H37B H 0.1981 0.2629 0.2884 0.023 Uiso 1 1 calc R
C38 C 0.2870(3) 0.21729(19) 0.2624(3) 0.0283(13) Uani 1 1 d .
H38A H 0.3232 0.2432 0.2528 0.042 Uiso 1 1 calc R
H38B H 0.2954 0.1913 0.2283 0.042 Uiso 1 1 calc R
H38C H 0.2948 0.2053 0.3110 0.042 Uiso 1 1 calc R
C39 C 0.2041(3) 0.23051(18) 0.5581(3) 0.0205(11) Uani 1 1 d .
H39A H 0.1883 0.2609 0.5355 0.025 Uiso 1 1 calc R
H39B H 0.2063 0.2359 0.6103 0.025 Uiso 1 1 calc R
C40 C 0.2846(3) 0.2173(2) 0.5315(3) 0.0296(13) Uani 1 1 d .
H40A H 0.3204 0.2430 0.5433 0.044 Uiso 1 1 calc R
H40B H 0.2833 0.2128 0.4797 0.044 Uiso 1 1 calc R
H40C H 0.3013 0.1876 0.5544 0.044 Uiso 1 1 calc R
C41 C 0.1547(3) 0.14789(17) 0.5916(3) 0.0216(12) Uani 1 1 d .
H41A H 0.1190 0.1223 0.5768 0.026 Uiso 1 1 calc R
H41B H 0.2075 0.1359 0.5844 0.026 Uiso 1 1 calc R
C42 C 0.1432(3) 0.1573(3) 0.6710(4) 0.0321(12) Uani 1 1 d .
H42A H 0.1529 0.1279 0.6978 0.048 Uiso 1 1 calc R
H42B H 0.0904 0.1678 0.6794 0.048 Uiso 1 1 calc R
H42C H 0.1787 0.1822 0.6867 0.048 Uiso 1 1 calc R
C43 C 0.1188(3) 0.25508(13) 0.4090(3) 0.0194(9) Uani 1 1 d .
H43A H 0.0862 0.2617 0.4503 0.029 Uiso 1 1 calc R
H43B H 0.0916 0.2640 0.3652 0.029 Uiso 1 1 calc R
H43C H 0.1662 0.2737 0.4126 0.029 Uiso 1 1 calc R
C44 C 0.0000 0.0153(2) 0.4167(6) 0.038(3) Uani 1 2 d S
C45 C 0.0000 -0.0364(3) 0.4271(6) 0.042(2) Uani 1 2 d S
C46 C 0.0710(6) -0.0508(3) 0.4704(6) 0.088(3) Uani 1 1 d .
H46A H 0.0712 -0.0855 0.4772 0.131 Uiso 1 1 calc R
H46B H 0.0697 -0.0350 0.5170 0.131 Uiso 1 1 calc R
H46C H 0.1173 -0.0412 0.4447 0.131 Uiso 1 1 calc R
C47 C 0.0000 -0.0599(4) 0.3558(6) 0.058(3) Uani 1 2 d S
H47A H 0.0000 -0.0947 0.3619 0.087 Uiso 1 2 calc SR
H47B H 0.0458 -0.0503 0.3293 0.087 Uiso 0.50 1 calc PR
H47C H -0.0458 -0.0503 0.3293 0.087 Uiso 0.50 1 calc PR
C48 C 0.5000 0.3136(3) 0.4730(5) 0.040(2) Uani 1 2 d S
H48 H 0.5000 0.3170 0.5234 0.048 Uiso 1 2 calc SR
C49 C 0.5680(4) 0.3110(2) 0.4356(4) 0.0426(14) Uani 1 1 d .
H49 H 0.6152 0.3120 0.4608 0.051 Uiso 1 1 calc R
C50 C 0.5686(4) 0.3071(2) 0.3626(4) 0.0410(16) Uani 1 1 d .
H50 H 0.6158 0.3065 0.3374 0.049 Uiso 1 1 calc R
C51 C 0.5000 0.3040(3) 0.3262(5) 0.037(2) Uani 1 2 d S
H51 H 0.5000 0.2997 0.2759 0.044 Uiso 1 2 calc SR
C52 C 0.0000 0.0447(3) 0.6420(6) 0.052(3) Uani 1 2 d S
H52 H 0.0000 0.0766 0.6247 0.062 Uiso 1 2 calc SR
C53 C 0.0679(5) 0.0223(2) 0.6541(4) 0.0509(18) Uani 1 1 d .
H53 H 0.1148 0.0386 0.6456 0.061 Uiso 1 1 calc R
C54 C 0.0686(4) -0.0249(2) 0.6792(4) 0.0533(19) Uani 1 1 d .
H54 H 0.1158 -0.0408 0.6872 0.064 Uiso 1 1 calc R
C55 C 0.0000 -0.0480(3) 0.6922(6) 0.050(3) Uani 1 2 d S
H55 H 0.0000 -0.0798 0.7100 0.060 Uiso 1 2 calc SR
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'
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
N2 Sm1 N2 122.92(15) . 3
N2 Sm1 N4 118.48(8) . .
N2 Sm1 N4 118.48(8) 3 .
N2 Sm1 N3 74.84(11) . .
N2 Sm1 N3 74.84(11) 3 .
N4 Sm1 N3 119.8(2) . .
N2 Sm1 N1 74.78(11) . .
N2 Sm1 N1 74.78(11) 3 .
N4 Sm1 N1 126.7(2) . .
N3 Sm1 N1 113.46(16) . .
N2 Sm1 C2 102.94(14) . 3
N2 Sm1 C2 61.89(14) 3 3
N4 Sm1 C2 108.1(2) . 3
N3 Sm1 C2 126.56(14) . 3
N1 Sm1 C2 28.55(11) . 3
N2 Sm1 C2 61.89(14) . .
N2 Sm1 C2 102.94(14) 3 .
N4 Sm1 C2 108.1(2) . .
N3 Sm1 C2 126.56(14) . .
N1 Sm1 C2 28.55(11) . .
C2 Sm1 C2 46.6(2) 3 .
N2 Sm1 C9 62.19(14) . .
N2 Sm1 C9 102.82(14) 3 .
N4 Sm1 C9 101.7(2) . .
N3 Sm1 C9 28.40(11) . .
N1 Sm1 C9 126.70(14) . .
C2 Sm1 C9 150.17(12) 3 .
C2 Sm1 C9 123.88(13) . .
N2 Sm1 C9 102.82(14) . 3
N2 Sm1 C9 62.19(14) 3 3
N4 Sm1 C9 101.7(2) . 3
N3 Sm1 C9 28.40(11) . 3
N1 Sm1 C9 126.70(14) . 3
C2 Sm1 C9 123.88(13) 3 3
C2 Sm1 C9 150.17(12) . 3
C9 Sm1 C9 46.1(2) . 3
N2 Sm1 C1 106.88(15) . 3
N2 Sm1 C1 82.80(15) 3 3
N4 Sm1 C1 83.3(2) . 3
N3 Sm1 C1 153.46(14) . 3
N1 Sm1 C1 45.26(15) . 3
C2 Sm1 C1 26.94(14) 3 3
C2 Sm1 C1 45.23(14) . 3
C9 Sm1 C1 169.07(14) . 3
C9 Sm1 C1 142.79(15) 3 3
N2 Sm1 C1 82.80(15) . .
N2 Sm1 C1 106.88(15) 3 .
N4 Sm1 C1 83.3(2) . .
N3 Sm1 C1 153.46(14) . .
N1 Sm1 C1 45.26(15) . .
C2 Sm1 C1 45.23(14) 3 .
C2 Sm1 C1 26.94(14) . .
C9 Sm1 C1 142.79(15) . .
C9 Sm1 C1 169.07(14) 3 .
C1 Sm1 C1 27.4(2) 3 .
N2 Sm1 C10 82.78(14) . .
N2 Sm1 C10 106.62(14) 3 .
N4 Sm1 C10 77.0(2) . .
N3 Sm1 C10 44.82(15) . .
N1 Sm1 C10 153.16(14) . .
C2 Sm1 C10 168.50(14) 3 .
C2 Sm1 C10 142.62(14) . .
C9 Sm1 C10 26.49(14) . .
C9 Sm1 C10 44.65(14) 3 .
C1 Sm1 C10 160.39(13) 3 .
C1 Sm1 C10 146.22(13) . .
N7 Sm2 N5 124.44(16) . .
N7 Sm2 N8 111.9(2) . .
N5 Sm2 N8 123.6(2) . .
N7 Sm2 N6 75.69(11) . 3
N5 Sm2 N6 75.34(11) . 3
N8 Sm2 N6 122.29(7) . 3
N7 Sm2 N6 75.69(11) . .
N5 Sm2 N6 75.34(11) . .
N8 Sm2 N6 122.30(7) . .
N6 Sm2 N6 115.07(14) 3 .
N7 Sm2 C31 62.37(10) . 3
N5 Sm2 C31 102.70(11) . 3
N8 Sm2 C31 102.76(13) . 3
N6 Sm2 C31 27.70(14) 3 3
N6 Sm2 C31 127.38(13) . 3
N7 Sm2 C31 62.37(10) . .
N5 Sm2 C31 102.70(11) . .
N8 Sm2 C31 102.76(13) . .
N6 Sm2 C31 127.38(13) 3 .
N6 Sm2 C31 27.70(14) . .
C31 Sm2 C31 124.4(2) 3 .
N7 Sm2 C28 103.30(11) . .
N5 Sm2 C28 62.20(9) . .
N8 Sm2 C28 107.00(12) . .
N6 Sm2 C28 127.46(12) 3 .
N6 Sm2 C28 28.00(13) . .
C31 Sm2 C28 150.14(11) 3 .
C31 Sm2 C28 45.91(12) . .
N7 Sm2 C28 103.30(11) . 3
N5 Sm2 C28 62.20(9) . 3
N8 Sm2 C28 107.00(12) . 3
N6 Sm2 C28 28.00(13) 3 3
N6 Sm2 C28 127.46(12) . 3
C31 Sm2 C28 45.91(12) 3 3
C31 Sm2 C28 150.14(11) . 3
C28 Sm2 C28 124.17(19) . 3
N7 Sm2 C30 82.91(11) . 3
N5 Sm2 C30 106.60(10) . 3
N8 Sm2 C30 78.65(9) . 3
N6 Sm2 C30 44.49(11) 3 3
N6 Sm2 C30 154.40(12) . 3
C31 Sm2 C30 27.08(13) 3 3
C31 Sm2 C30 143.40(15) . 3
C28 Sm2 C30 168.80(14) . 3
C28 Sm2 C30 44.71(14) 3 3
N7 Sm2 C30 82.91(11) . .
N5 Sm2 C30 106.60(10) . .
N8 Sm2 C30 78.65(9) . .
N6 Sm2 C30 154.40(12) 3 .
N6 Sm2 C30 44.49(11) . .
C31 Sm2 C30 143.40(15) 3 .
C31 Sm2 C30 27.08(13) . .
C28 Sm2 C30 44.71(14) . .
C28 Sm2 C30 168.80(14) 3 .
C30 Sm2 C30 146.3(2) 3 .
N7 Sm2 C29 107.15(9) . .
N5 Sm2 C29 82.35(10) . .
N8 Sm2 C29 81.50(11) . .
N6 Sm2 C29 153.87(12) 3 .
N6 Sm2 C29 44.50(12) . .
C31 Sm2 C29 169.48(14) 3 .
C31 Sm2 C29 45.13(14) . .
C28 Sm2 C29 26.51(13) . .
C28 Sm2 C29 142.40(13) 3 .
C30 Sm2 C29 159.98(11) 3 .
C30 Sm2 C29 27.37(13) . .
C2 N1 C2 109.0(5) . 3
C2 N1 C19 125.5(3) . .
C2 N1 C19 125.5(3) 3 .
C2 N1 Sm1 79.6(3) . .
C2 N1 Sm1 79.6(3) 3 .
C19 N1 Sm1 108.3(4) . .
C4 N2 C7 105.8(3) . .
C4 N2 Sm1 125.8(3) . .
C7 N2 Sm1 125.2(3) . .
C9 N3 C9 109.0(5) . 3
C9 N3 C20 125.4(3) . .
C9 N3 C20 125.4(3) 3 .
C9 N3 Sm1 81.3(3) . .
C9 N3 Sm1 81.3(3) 3 .
C20 N3 Sm1 108.8(4) . .
C21 N4 Sm1 176.1(9) . .
C26 N5 C26 105.4(5) . 3
C26 N5 Sm2 123.7(3) . .
C26 N5 Sm2 123.7(3) 3 .
C31 N6 C28 110.4(3) . .
C31 N6 C43 125.2(4) . .
C28 N6 C43 124.5(4) . .
C31 N6 Sm2 79.3(2) . .
C28 N6 Sm2 79.7(2) . .
C43 N6 Sm2 109.6(2) . .
C33 N7 C33 104.9(6) . 3
C33 N7 Sm2 124.0(3) . .
C33 N7 Sm2 124.0(3) 3 .
C44 N8 Sm2 179.5(9) . .
C2 C1 C1 108.9(3) . 3
C2 C1 Sm1 73.6(3) . .
C1 C1 Sm1 76.31(11) 3 .
C2 C1 H1 125.5 . .
C1 C1 H1 125.5 3 .
Sm1 C1 H1 116.5 . .
C1 C2 N1 106.6(4) . .
C1 C2 C3 129.7(4) . .
N1 C2 C3 123.7(4) . .
C1 C2 Sm1 79.5(3) . .
N1 C2 Sm1 71.8(3) . .
C3 C2 Sm1 114.6(3) . .
C2 C3 C4 110.6(4) . .
C2 C3 C11 110.8(4) . .
C4 C3 C11 110.8(4) . .
C2 C3 C13 107.7(5) . .
C4 C3 C13 107.5(4) . .
C11 C3 C13 109.4(5) . .
N2 C4 C5 110.8(4) . .
N2 C4 C3 120.0(4) . .
C5 C4 C3 128.8(5) . .
C4 C5 C6 107.0(5) . .
C4 C5 H5 126.5 . .
C6 C5 H5 126.5 . .
C7 C6 C5 105.8(5) . .
C7 C6 H6 127.1 . .
C5 C6 H6 127.1 . .
N2 C7 C6 110.6(5) . .
N2 C7 C8 120.3(4) . .
C6 C7 C8 128.4(5) . .
C7 C8 C9 111.3(4) . .
C7 C8 C15 109.7(4) . .
C9 C8 C15 109.4(4) . .
C7 C8 C17 110.6(4) . .
C9 C8 C17 109.3(4) . .
C15 C8 C17 106.5(4) . .
C10 C9 N3 107.1(4) . .
C10 C9 C8 129.7(4) . .
N3 C9 C8 123.2(4) . .
C10 C9 Sm1 81.7(3) . .
N3 C9 Sm1 70.3(3) . .
C8 C9 Sm1 113.4(3) . .
C9 C10 C10 108.4(3) . 3
C9 C10 Sm1 71.8(3) . .
C10 C10 Sm1 76.45(10) 3 .
C9 C10 H10 125.8 . .
C10 C10 H10 125.8 3 .
Sm1 C10 H10 117.8 . .
C12 C11 C3 114.8(5) . .
C12 C11 H11A 108.6 . .
C3 C11 H11A 108.6 . .
C12 C11 H11B 108.6 . .
C3 C11 H11B 108.6 . .
H11A C11 H11B 107.6 . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C14 C13 C3 120.5(7) . .
C14 C13 H13A 107.2 . .
C3 C13 H13A 107.2 . .
C14 C13 H13B 107.2 . .
C3 C13 H13B 107.2 . .
H13A C13 H13B 106.8 . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C16 C15 C8 117.1(5) . .
C16 C15 H15A 108.0 . .
C8 C15 H15A 108.0 . .
C16 C15 H15B 108.0 . .
C8 C15 H15B 108.0 . .
H15A C15 H15B 107.3 . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C18 C17 C8 115.1(4) . .
C18 C17 H17A 108.5 . .
C8 C17 H17A 108.5 . .
C18 C17 H17B 108.5 . .
C8 C17 H17B 108.5 . .
H17A C17 H17B 107.5 . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
N1 C19 H19A 109.5 . .
N1 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
N1 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
H19C C19 H19B 109.5 . .
N3 C20 H20A 109.5 . .
N3 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
N3 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
N4 C21 C22 174.1(12) . .
C21 C22 C23 107.1(5) . 3
C21 C22 C23 107.1(5) . .
C23 C22 C23 108.0(9) 3 .
C21 C22 C24 110.6(8) . .
C23 C22 C24 111.9(5) 3 .
C23 C22 C24 111.9(5) . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C22 C24 H24A 109.5 . .
C22 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C22 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C26 C25 C25 105.6(3) . 3
C26 C25 H25 127.2 . .
C25 C25 H25 127.2 3 .
N5 C26 C25 111.7(4) . .
N5 C26 C27 119.5(4) . .
C25 C26 C27 128.2(4) . .
C26 C27 C28 109.8(4) . .
C26 C27 C37 111.5(4) . .
C28 C27 C37 111.3(4) . .
C26 C27 C35 107.6(4) . .
C28 C27 C35 105.7(4) . .
C37 C27 C35 110.8(4) . .
C29 C28 N6 106.8(4) . .
C29 C28 C27 129.1(5) . .
N6 C28 C27 124.0(4) . .
C29 C28 Sm2 79.8(3) . .
N6 C28 Sm2 72.3(2) . .
C27 C28 Sm2 112.7(3) . .
C28 C29 C30 108.2(4) . .
C28 C29 Sm2 73.7(3) . .
C30 C29 Sm2 76.0(3) . .
C28 C29 H29 125.9 . .
C30 C29 H29 125.9 . .
Sm2 C29 H29 116.5 . .
C31 C30 C29 108.2(5) . .
C31 C30 Sm2 73.3(3) . .
C29 C30 Sm2 76.7(3) . .
C31 C30 H30 125.9 . .
C29 C30 H30 125.9 . .
Sm2 C30 H30 116.3 . .
N6 C31 C30 106.3(4) . .
N6 C31 C32 124.8(4) . .
C30 C31 C32 128.9(5) . .
N6 C31 Sm2 73.0(2) . .
C30 C31 Sm2 79.7(3) . .
C32 C31 Sm2 113.0(3) . .
C31 C32 C33 110.3(4) . .
C31 C32 C41 108.0(4) . .
C33 C32 C41 108.2(4) . .
C31 C32 C39 110.4(4) . .
C33 C32 C39 110.0(4) . .
C41 C32 C39 109.7(4) . .
C34 C33 N7 110.6(4) . .
C34 C33 C32 130.4(4) . .
N7 C33 C32 118.8(4) . .
C33 C34 C34 107.0(3) . 3
C33 C34 H34 126.5 . .
C34 C34 H34 126.5 3 .
C36 C35 C27 114.3(4) . .
C36 C35 H35A 108.7 . .
C27 C35 H35A 108.7 . .
C36 C35 H35B 108.7 . .
C27 C35 H35B 108.7 . .
H35A C35 H35B 107.6 . .
C35 C36 H36A 109.5 . .
C35 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C35 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C38 C37 C27 114.7(4) . .
C38 C37 H37A 108.6 . .
C27 C37 H37A 108.6 . .
C38 C37 H37B 108.6 . .
C27 C37 H37B 108.6 . .
H37A C37 H37B 107.6 . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C40 C39 C32 113.8(4) . .
C40 C39 H39A 108.8 . .
C32 C39 H39A 108.8 . .
C40 C39 H39B 108.8 . .
C32 C39 H39B 108.8 . .
H39A C39 H39B 107.7 . .
C39 C40 H40A 109.5 . .
C39 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C39 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C42 C41 C32 115.3(5) . .
C42 C41 H41A 108.5 . .
C32 C41 H41A 108.5 . .
C42 C41 H41B 108.5 . .
C32 C41 H41B 108.5 . .
H41A C41 H41B 107.5 . .
C41 C42 H42A 109.5 . .
C41 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C41 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
N6 C43 H43A 109.5 . .
N6 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
N6 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
N8 C44 C45 175.5(11) . .
C44 C45 C47 108.6(9) . .
C44 C45 C46 109.4(5) . .
C47 C45 C46 111.0(6) . .
C44 C45 C46 109.4(5) . 3
C47 C45 C46 111.0(6) . 3
C46 C45 C46 107.6(11) . 3
C45 C46 H46A 109.5 . .
C45 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C45 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C45 C47 H47A 109.5 . .
C45 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C45 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C49 C48 C49 118.6(9) . 3_655
C49 C48 H48 120.7 . .
C49 C48 H48 120.7 3_655 .
C50 C49 C48 121.1(7) . .
C50 C49 H49 119.4 . .
C48 C49 H49 119.4 . .
C49 C50 C51 119.4(7) . .
C49 C50 H50 120.3 . .
C51 C50 H50 120.3 . .
C50 C51 C50 120.2(9) . 3_655
C50 C51 H51 119.9 . .
C50 C51 H51 119.9 3_655 .
C53 C52 C53 121.3(9) . 3
C53 C52 H52 119.3 . .
C53 C52 H52 119.3 3 .
C52 C53 C54 119.8(8) . .
C52 C53 H53 120.1 . .
C54 C53 H53 120.1 . .
C55 C54 C53 119.5(8) . .
C55 C54 H54 120.2 . .
C53 C54 H54 120.2 . .
C54 C55 C54 120.0(9) . 3
C54 C55 H55 120.0 . .
C54 C55 H55 120.0 3 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 N2 2.569(4) .
Sm1 N2 2.569(4) 3
Sm1 N4 2.609(6) .
Sm1 N3 2.783(6) .
Sm1 N1 2.815(6) .
Sm1 C2 2.914(5) 3
Sm1 C2 2.914(5) .
Sm1 C9 2.921(5) .
Sm1 C9 2.921(5) 3
Sm1 C1 2.987(5) 3
Sm1 C1 2.987(5) .
Sm1 C10 3.042(5) .
Sm2 N7 2.550(6) .
Sm2 N5 2.579(5) .
Sm2 N8 2.612(7) .
Sm2 N6 2.848(3) 3
Sm2 N6 2.848(3) .
Sm2 C31 2.927(5) 3
Sm2 C31 2.927(5) .
Sm2 C28 2.942(5) .
Sm2 C28 2.942(5) 3
Sm2 C30 3.007(5) 3
Sm2 C30 3.007(5) .
Sm2 C29 3.016(5) .
N1 C2 1.416(6) .
N1 C2 1.416(6) 3
N1 C19 1.473(9) .
N2 C4 1.375(6) .
N2 C7 1.382(7) .
N3 C9 1.406(6) .
N3 C9 1.406(6) 3
N3 C20 1.471(8) .
N4 C21 1.129(10) .
N5 C26 1.377(6) .
N5 C26 1.377(6) 3
N6 C31 1.385(7) .
N6 C28 1.404(7) .
N6 C43 1.473(5) .
N7 C33 1.395(6) .
N7 C33 1.395(6) 3
N8 C44 1.146(10) .
C1 C2 1.376(7) .
C1 C1 1.414(11) 3
C1 H1 0.9500 .
C2 C3 1.502(8) .
C3 C4 1.522(7) .
C3 C11 1.546(7) .
C3 C13 1.558(7) .
C4 C5 1.391(7) .
C5 C6 1.409(8) .
C5 H5 0.9500 .
C6 C7 1.405(7) .
C6 H6 0.9500 .
C7 C8 1.499(8) .
C8 C9 1.519(7) .
C8 C15 1.564(7) .
C8 C17 1.567(7) .
C9 C10 1.371(7) .
C10 C10 1.425(10) 3
C10 H10 0.9500 .
C11 C12 1.519(8) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 C14 1.419(12) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 C16 1.493(9) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 C18 1.521(8) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19C 0.9800 .
C19 H19B 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 C22 1.458(10) .
C22 C23 1.537(9) 3
C22 C23 1.537(9) .
C22 C24 1.538(14) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 C26 1.396(7) .
C25 C25 1.439(10) 3
C25 H25 0.9500 .
C26 C27 1.514(7) .
C27 C28 1.528(7) .
C27 C37 1.550(7) .
C27 C35 1.561(7) .
C28 C29 1.368(7) .
C29 C30 1.425(7) .
C29 H29 0.9500 .
C30 C31 1.391(7) .
C30 H30 0.9500 .
C31 C32 1.506(8) .
C32 C33 1.509(7) .
C32 C41 1.555(7) .
C32 C39 1.560(7) .
C33 C34 1.381(7) .
C34 C34 1.406(10) 3
C34 H34 0.9500 .
C35 C36 1.522(7) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 C38 1.526(7) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 C40 1.537(7) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 C42 1.524(9) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 C45 1.461(10) .
C45 C47 1.491(15) .
C45 C46 1.536(10) .
C45 C46 1.536(10) 3
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 C49 1.382(8) .
C48 C49 1.382(8) 3_655
C48 H48 0.9500 .
C49 C50 1.374(10) .
C49 H49 0.9500 .
C50 C51 1.383(8) .
C50 H50 0.9500 .
C51 C50 1.383(8) 3_655
C51 H51 0.9500 .
C52 C53 1.361(9) .
C52 C53 1.361(9) 3
C52 H52 0.9500 .
C53 C54 1.403(8) .
C53 H53 0.9500 .
C54 C55 1.383(9) .
C54 H54 0.9500 .
C55 C54 1.383(9) 3
C55 H55 0.9500 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N2 Sm1 N1 C2 -58.6(3) . .
N2 Sm1 N1 C2 170.3(3) 3 .
N4 Sm1 N1 C2 55.9(3) . .
N3 Sm1 N1 C2 -124.1(3) . .
C2 Sm1 N1 C2 111.8(5) 3 .
C9 Sm1 N1 C2 -94.9(3) . .
C9 Sm1 N1 C2 -153.4(3) 3 .
C1 Sm1 N1 C2 75.3(3) 3 .
C1 Sm1 N1 C2 36.4(3) . .
C10 Sm1 N1 C2 -92.9(4) . .
N2 Sm1 N1 C2 -170.3(3) . 3
N2 Sm1 N1 C2 58.6(3) 3 3
N4 Sm1 N1 C2 -55.9(3) . 3
N3 Sm1 N1 C2 124.1(3) . 3
C2 Sm1 N1 C2 -111.8(5) . 3
C9 Sm1 N1 C2 153.4(3) . 3
C9 Sm1 N1 C2 94.9(3) 3 3
C1 Sm1 N1 C2 -36.4(3) 3 3
C1 Sm1 N1 C2 -75.3(3) . 3
C10 Sm1 N1 C2 155.4(3) . 3
N2 Sm1 N1 C19 65.57(9) . .
N2 Sm1 N1 C19 -65.57(9) 3 .
N4 Sm1 N1 C19 180.000(1) . .
N3 Sm1 N1 C19 0.000(1) . .
C2 Sm1 N1 C19 -124.1(3) 3 .
C2 Sm1 N1 C19 124.1(3) . .
C9 Sm1 N1 C19 29.25(13) . .
C9 Sm1 N1 C19 -29.25(13) 3 .
C1 Sm1 N1 C19 -160.54(16) 3 .
C1 Sm1 N1 C19 160.54(16) . .
C10 Sm1 N1 C19 31.3(2) . .
N2 Sm1 N2 C4 78.5(4) 3 .
N4 Sm1 N2 C4 -105.3(4) . .
N3 Sm1 N2 C4 138.6(4) . .
N1 Sm1 N2 C4 18.6(3) . .
C2 Sm1 N2 C4 13.8(4) 3 .
C2 Sm1 N2 C4 -9.0(3) . .
C9 Sm1 N2 C4 166.1(4) . .
C9 Sm1 N2 C4 143.5(3) 3 .
C1 Sm1 N2 C4 -13.8(4) 3 .
C1 Sm1 N2 C4 -26.9(3) . .
C10 Sm1 N2 C4 -176.3(3) . .
N2 Sm1 N2 C7 -77.9(4) 3 .
N4 Sm1 N2 C7 98.2(4) . .
N3 Sm1 N2 C7 -17.8(3) . .
N1 Sm1 N2 C7 -137.9(4) . .
C2 Sm1 N2 C7 -142.6(3) 3 .
C2 Sm1 N2 C7 -165.4(4) . .
C9 Sm1 N2 C7 9.7(3) . .
C9 Sm1 N2 C7 -12.9(4) 3 .
C1 Sm1 N2 C7 -170.2(3) 3 .
C1 Sm1 N2 C7 176.6(4) . .
C10 Sm1 N2 C7 27.3(3) . .
N2 Sm1 N3 C9 59.0(3) . .
N2 Sm1 N3 C9 -169.9(3) 3 .
N4 Sm1 N3 C9 -55.5(3) . .
N1 Sm1 N3 C9 124.5(3) . .
C2 Sm1 N3 C9 154.0(3) 3 .
C2 Sm1 N3 C9 95.0(3) . .
C9 Sm1 N3 C9 -110.9(5) 3 .
C1 Sm1 N3 C9 156.5(3) 3 .
C1 Sm1 N3 C9 92.6(4) . .
C10 Sm1 N3 C9 -36.1(3) . .
N2 Sm1 N3 C9 169.9(3) . 3
N2 Sm1 N3 C9 -59.0(3) 3 3
N4 Sm1 N3 C9 55.5(3) . 3
N1 Sm1 N3 C9 -124.5(3) . 3
C2 Sm1 N3 C9 -95.0(3) 3 3
C2 Sm1 N3 C9 -154.0(3) . 3
C9 Sm1 N3 C9 110.9(5) . 3
C1 Sm1 N3 C9 -92.6(4) 3 3
C1 Sm1 N3 C9 -156.5(3) . 3
C10 Sm1 N3 C9 74.9(3) . 3
N2 Sm1 N3 C20 -65.53(9) . .
N2 Sm1 N3 C20 65.53(9) 3 .
N4 Sm1 N3 C20 180.000(1) . .
N1 Sm1 N3 C20 0.000(2) . .
C2 Sm1 N3 C20 29.51(13) 3 .
C2 Sm1 N3 C20 -29.51(13) . .
C9 Sm1 N3 C20 -124.5(3) . .
C9 Sm1 N3 C20 124.5(3) 3 .
C1 Sm1 N3 C20 32.0(3) 3 .
C1 Sm1 N3 C20 -32.0(3) . .
C10 Sm1 N3 C20 -160.59(14) . .
N2 Sm1 N4 C21 91.84(18) . .
N2 Sm1 N4 C21 -91.84(17) 3 .
N3 Sm1 N4 C21 180.00(5) . .
N1 Sm1 N4 C21 0.00(5) . .
C2 Sm1 N4 C21 -24.59(12) 3 .
C2 Sm1 N4 C21 24.59(12) . .
C9 Sm1 N4 C21 156.41(12) . .
C9 Sm1 N4 C21 -156.41(11) 3 .
C1 Sm1 N4 C21 -13.78(12) 3 .
C1 Sm1 N4 C21 13.78(12) . .
C10 Sm1 N4 C21 166.09(11) . .
N7 Sm2 N5 C26 73.1(4) . .
N8 Sm2 N5 C26 -106.9(4) . .
N6 Sm2 N5 C26 133.8(5) 3 .
N6 Sm2 N5 C26 12.4(4) . .
C31 Sm2 N5 C26 138.1(4) 3 .
C31 Sm2 N5 C26 8.0(5) . .
C28 Sm2 N5 C26 -14.3(4) . .
C28 Sm2 N5 C26 160.4(5) 3 .
C30 Sm2 N5 C26 165.8(4) 3 .
C30 Sm2 N5 C26 -19.7(5) . .
C29 Sm2 N5 C26 -32.5(4) . .
N7 Sm2 N5 C26 -73.1(4) . 3
N8 Sm2 N5 C26 106.9(4) . 3
N6 Sm2 N5 C26 -12.4(4) 3 3
N6 Sm2 N5 C26 -133.8(5) . 3
C31 Sm2 N5 C26 -8.0(5) 3 3
C31 Sm2 N5 C26 -138.1(4) . 3
C28 Sm2 N5 C26 -160.4(5) . 3
C28 Sm2 N5 C26 14.3(4) 3 3
C30 Sm2 N5 C26 19.7(5) 3 3
C30 Sm2 N5 C26 -165.8(4) . 3
C29 Sm2 N5 C26 -178.7(5) . 3
N7 Sm2 N6 C31 57.1(3) . .
N5 Sm2 N6 C31 -170.9(3) . .
N8 Sm2 N6 C31 -50.1(4) . .
N6 Sm2 N6 C31 123.4(2) 3 .
C31 Sm2 N6 C31 94.2(3) 3 .
C28 Sm2 N6 C31 -113.2(3) . .
C28 Sm2 N6 C31 153.0(3) 3 .
C30 Sm2 N6 C31 91.2(4) 3 .
C30 Sm2 N6 C31 -37.4(3) . .
C29 Sm2 N6 C31 -76.9(3) . .
N7 Sm2 N6 C28 170.3(3) . .
N5 Sm2 N6 C28 -57.7(3) . .
N8 Sm2 N6 C28 63.1(4) . .
N6 Sm2 N6 C28 -123.4(2) 3 .
C31 Sm2 N6 C28 -152.6(3) 3 .
C31 Sm2 N6 C28 113.2(3) . .
C28 Sm2 N6 C28 -93.8(3) 3 .
C30 Sm2 N6 C28 -155.6(3) 3 .
C30 Sm2 N6 C28 75.8(3) . .
C29 Sm2 N6 C28 36.3(3) . .
N7 Sm2 N6 C43 -66.6(3) . .
N5 Sm2 N6 C43 65.4(3) . .
N8 Sm2 N6 C43 -173.8(4) . .
N6 Sm2 N6 C43 -0.3(5) 3 .
C31 Sm2 N6 C43 -29.5(4) 3 .
C31 Sm2 N6 C43 -123.7(5) . .
C28 Sm2 N6 C43 123.1(5) . .
C28 Sm2 N6 C43 29.3(4) 3 .
C30 Sm2 N6 C43 -32.5(5) 3 .
C30 Sm2 N6 C43 -161.1(4) . .
C29 Sm2 N6 C43 159.4(4) . .
N5 Sm2 N7 C33 -72.9(4) . .
N8 Sm2 N7 C33 107.1(4) . .
N6 Sm2 N7 C33 -133.4(4) 3 .
N6 Sm2 N7 C33 -12.3(4) . .
C31 Sm2 N7 C33 -159.6(5) 3 .
C31 Sm2 N7 C33 13.8(4) . .
C28 Sm2 N7 C33 -7.7(4) . .
C28 Sm2 N7 C33 -138.1(4) 3 .
C30 Sm2 N7 C33 -178.2(4) 3 .
C30 Sm2 N7 C33 32.4(4) . .
C29 Sm2 N7 C33 19.6(4) . .
N5 Sm2 N7 C33 72.9(4) . 3
N8 Sm2 N7 C33 -107.1(4) . 3
N6 Sm2 N7 C33 12.3(4) 3 3
N6 Sm2 N7 C33 133.4(4) . 3
C31 Sm2 N7 C33 -13.8(4) 3 3
C31 Sm2 N7 C33 159.6(5) . 3
C28 Sm2 N7 C33 138.1(4) . 3
C28 Sm2 N7 C33 7.7(4) 3 3
C30 Sm2 N7 C33 -32.4(4) 3 3
C30 Sm2 N7 C33 178.2(4) . 3
C29 Sm2 N7 C33 165.3(4) . 3
N7 Sm2 N8 C44 180.00(19) . .
N5 Sm2 N8 C44 0.00(19) . .
N6 Sm2 N8 C44 93.5(3) 3 .
N6 Sm2 N8 C44 -93.5(3) . .
C31 Sm2 N8 C44 114.9(2) 3 .
C31 Sm2 N8 C44 -114.9(2) . .
C28 Sm2 N8 C44 -67.5(2) . .
C28 Sm2 N8 C44 67.5(2) 3 .
C30 Sm2 N8 C44 102.5(2) 3 .
C30 Sm2 N8 C44 -102.5(2) . .
C29 Sm2 N8 C44 -74.9(2) . .
N2 Sm1 C1 C2 36.9(3) . .
N2 Sm1 C1 C2 -85.4(3) 3 .
N4 Sm1 C1 C2 156.8(3) . .
N3 Sm1 C1 C2 4.4(5) . .
N1 Sm1 C1 C2 -38.8(3) . .
C2 Sm1 C1 C2 -79.4(4) 3 .
C9 Sm1 C1 C2 56.2(4) . .
C9 Sm1 C1 C2 -84.8(8) 3 .
C1 Sm1 C1 C2 -114.8(3) 3 .
C10 Sm1 C1 C2 102.3(3) . .
N2 Sm1 C1 C1 151.71(8) . 3
N2 Sm1 C1 C1 29.43(8) 3 3
N4 Sm1 C1 C1 -88.37(6) . 3
N3 Sm1 C1 C1 119.2(3) . 3
N1 Sm1 C1 C1 76.03(13) . 3
C2 Sm1 C1 C1 35.40(18) 3 3
C2 Sm1 C1 C1 114.8(3) . 3
C9 Sm1 C1 C1 171.0(2) . 3
C9 Sm1 C1 C1 30.0(7) 3 3
C10 Sm1 C1 C1 -142.9(2) . 3
C1 C1 C2 N1 -1.5(4) 3 .
Sm1 C1 C2 N1 67.3(4) . .
C1 C1 C2 C3 177.8(4) 3 .
Sm1 C1 C2 C3 -113.4(5) . .
C1 C1 C2 Sm1 -68.79(13) 3 .
C2 N1 C2 C1 2.4(7) 3 .
C19 N1 C2 C1 -177.8(6) . .
Sm1 N1 C2 C1 -72.7(4) . .
C2 N1 C2 C3 -177.0(3) 3 .
C19 N1 C2 C3 2.8(9) . .
Sm1 N1 C2 C3 107.9(5) . .
C2 N1 C2 Sm1 75.1(4) 3 .
C19 N1 C2 Sm1 -105.1(6) . .
N2 Sm1 C2 C1 -137.5(3) . .
N2 Sm1 C2 C1 101.9(3) 3 .
N4 Sm1 C2 C1 -24.3(3) . .
N3 Sm1 C2 C1 -177.6(3) . .
N1 Sm1 C2 C1 111.4(4) . .
C2 Sm1 C2 C1 73.8(3) 3 .
C9 Sm1 C2 C1 -142.8(3) . .
C9 Sm1 C2 C1 157.7(3) 3 .
C1 Sm1 C2 C1 36.0(3) 3 .
C10 Sm1 C2 C1 -116.5(3) . .
N2 Sm1 C2 N1 111.0(3) . .
N2 Sm1 C2 N1 -9.6(3) 3 .
N4 Sm1 C2 N1 -135.7(3) . .
N3 Sm1 C2 N1 71.0(3) . .
C2 Sm1 C2 N1 -37.6(3) 3 .
C9 Sm1 C2 N1 105.8(3) . .
C9 Sm1 C2 N1 46.2(5) 3 .
C1 Sm1 C2 N1 -75.4(3) 3 .
C1 Sm1 C2 N1 -111.4(4) . .
C10 Sm1 C2 N1 132.0(3) . .
N2 Sm1 C2 C3 -8.4(3) . .
N2 Sm1 C2 C3 -129.1(3) 3 .
N4 Sm1 C2 C3 104.8(3) . .
N3 Sm1 C2 C3 -48.5(4) . .
N1 Sm1 C2 C3 -119.5(5) . .
C2 Sm1 C2 C3 -157.1(3) 3 .
C9 Sm1 C2 C3 -13.7(4) . .
C9 Sm1 C2 C3 -73.2(5) 3 .
C1 Sm1 C2 C3 165.1(4) 3 .
C1 Sm1 C2 C3 129.1(5) . .
C10 Sm1 C2 C3 12.6(4) . .
C1 C2 C3 C4 118.9(6) . .
N1 C2 C3 C4 -61.9(6) . .
Sm1 C2 C3 C4 21.9(5) . .
C1 C2 C3 C11 -117.9(6) . .
N1 C2 C3 C11 61.3(6) . .
Sm1 C2 C3 C11 145.2(3) . .
C1 C2 C3 C13 1.7(8) . .
N1 C2 C3 C13 -179.1(5) . .
Sm1 C2 C3 C13 -95.2(4) . .
C7 N2 C4 C5 -0.3(5) . .
Sm1 N2 C4 C5 -160.4(3) . .
C7 N2 C4 C3 -173.5(4) . .
Sm1 N2 C4 C3 26.4(6) . .
C2 C3 C4 N2 -31.3(6) . .
C11 C3 C4 N2 -154.6(4) . .
C13 C3 C4 N2 85.9(6) . .
C2 C3 C4 C5 156.8(5) . .
C11 C3 C4 C5 33.6(7) . .
C13 C3 C4 C5 -85.9(6) . .
N2 C4 C5 C6 0.1(6) . .
C3 C4 C5 C6 172.6(5) . .
C4 C5 C6 C7 0.1(6) . .
C4 N2 C7 C6 0.3(5) . .
Sm1 N2 C7 C6 160.6(3) . .
C4 N2 C7 C8 171.8(5) . .
Sm1 N2 C7 C8 -27.9(6) . .
C5 C6 C7 N2 -0.3(6) . .
C5 C6 C7 C8 -170.9(5) . .
N2 C7 C8 C9 32.6(6) . .
C6 C7 C8 C9 -157.5(5) . .
N2 C7 C8 C15 -88.5(5) . .
C6 C7 C8 C15 81.3(7) . .
N2 C7 C8 C17 154.3(4) . .
C6 C7 C8 C17 -35.9(7) . .
C9 N3 C9 C10 -3.2(7) 3 .
C20 N3 C9 C10 -178.8(6) . .
Sm1 N3 C9 C10 74.3(4) . .
C9 N3 C9 C8 176.7(3) 3 .
C20 N3 C9 C8 1.2(9) . .
Sm1 N3 C9 C8 -105.7(5) . .
C9 N3 C9 Sm1 -77.5(4) 3 .
C20 N3 C9 Sm1 106.9(6) . .
C7 C8 C9 C10 -121.1(6) . .
C15 C8 C9 C10 0.3(8) . .
C17 C8 C9 C10 116.6(6) . .
C7 C8 C9 N3 59.0(7) . .
C15 C8 C9 N3 -179.7(5) . .
C17 C8 C9 N3 -63.4(6) . .
C7 C8 C9 Sm1 -22.1(5) . .
C15 C8 C9 Sm1 99.2(4) . .
C17 C8 C9 Sm1 -144.5(3) . .
N2 Sm1 C9 C10 137.7(3) . .
N2 Sm1 C9 C10 -101.6(3) 3 .
N4 Sm1 C9 C10 21.6(3) . .
N3 Sm1 C9 C10 -111.6(4) . .
N1 Sm1 C9 C10 178.0(3) . .
C2 Sm1 C9 C10 -156.5(3) 3 .
C2 Sm1 C9 C10 143.0(3) . .
C9 Sm1 C9 C10 -73.5(3) 3 .
C1 Sm1 C9 C10 138.4(7) 3 .
C1 Sm1 C9 C10 116.0(3) . .
N2 Sm1 C9 N3 -110.7(3) . .
N2 Sm1 C9 N3 10.0(3) 3 .
N4 Sm1 C9 N3 133.1(3) . .
N1 Sm1 C9 N3 -70.5(3) . .
C2 Sm1 C9 N3 -45.0(5) 3 .
C2 Sm1 C9 N3 -105.5(3) . .
C9 Sm1 C9 N3 38.0(3) 3 .
C1 Sm1 C9 N3 -110.0(8) 3 .
C1 Sm1 C9 N3 -132.4(3) . .
C10 Sm1 C9 N3 111.6(4) . .
N2 Sm1 C9 C8 7.9(3) . .
N2 Sm1 C9 C8 128.6(3) 3 .
N4 Sm1 C9 C8 -108.2(3) . .
N3 Sm1 C9 C8 118.6(4) . .
N1 Sm1 C9 C8 48.2(4) . .
C2 Sm1 C9 C8 73.7(5) 3 .
C2 Sm1 C9 C8 13.2(4) . .
C9 Sm1 C9 C8 156.7(3) 3 .
C1 Sm1 C9 C8 8.6(9) 3 .
C1 Sm1 C9 C8 -13.8(4) . .
C10 Sm1 C9 C8 -129.8(5) . .
N3 C9 C10 C10 2.0(4) . 3
C8 C9 C10 C10 -178.0(4) . 3
Sm1 C9 C10 C10 68.37(13) . 3
N3 C9 C10 Sm1 -66.4(4) . .
C8 C9 C10 Sm1 113.6(5) . .
N2 Sm1 C10 C9 -36.8(3) . .
N2 Sm1 C10 C9 85.4(3) 3 .
N4 Sm1 C10 C9 -158.3(3) . .
N3 Sm1 C10 C9 38.9(3) . .
N1 Sm1 C10 C9 -3.6(5) . .
C2 Sm1 C10 C9 83.8(7) 3 .
C2 Sm1 C10 C9 -55.4(4) . .
C9 Sm1 C10 C9 79.7(4) 3 .
C1 Sm1 C10 C9 -158.0(4) 3 .
C1 Sm1 C10 C9 -102.2(4) . .
N2 Sm1 C10 C10 -151.69(8) . 3
N2 Sm1 C10 C10 -29.41(8) 3 3
N4 Sm1 C10 C10 86.82(6) . 3
N3 Sm1 C10 C10 -75.97(12) . 3
N1 Sm1 C10 C10 -118.4(2) . 3
C2 Sm1 C10 C10 -31.0(7) 3 3
C2 Sm1 C10 C10 -170.3(2) . 3
C9 Sm1 C10 C10 -114.8(3) . 3
C9 Sm1 C10 C10 -35.17(18) 3 3
C1 Sm1 C10 C10 87.2(5) 3 3
C1 Sm1 C10 C10 142.9(2) . 3
C2 C3 C11 C12 53.8(6) . .
C4 C3 C11 C12 177.0(5) . .
C13 C3 C11 C12 -64.8(6) . .
C2 C3 C13 C14 176.3(8) . .
C4 C3 C13 C14 57.1(9) . .
C11 C3 C13 C14 -63.2(9) . .
C7 C8 C15 C16 46.1(6) . .
C9 C8 C15 C16 -76.2(6) . .
C17 C8 C15 C16 165.8(5) . .
C7 C8 C17 C18 -173.7(5) . .
C9 C8 C17 C18 -50.9(6) . .
C15 C8 C17 C18 67.2(6) . .
Sm1 N4 C21 C22 180.00(3) . .
N4 C21 C22 C23 -122.2(6) . 3
N4 C21 C22 C23 122.2(6) . .
N4 C21 C22 C24 0.00(4) . .
C26 N5 C26 C25 -0.4(7) 3 .
Sm2 N5 C26 C25 -151.7(3) . .
C26 N5 C26 C27 -171.7(3) 3 .
Sm2 N5 C26 C27 37.0(6) . .
C25 C25 C26 N5 0.2(5) 3 .
C25 C25 C26 C27 170.6(4) 3 .
N5 C26 C27 C28 -40.6(6) . .
C25 C26 C27 C28 149.7(5) . .
N5 C26 C27 C37 -164.4(5) . .
C25 C26 C27 C37 25.9(7) . .
N5 C26 C27 C35 74.0(6) . .
C25 C26 C27 C35 -95.7(6) . .
C31 N6 C28 C29 1.4(5) . .
C43 N6 C28 C29 -179.9(4) . .
Sm2 N6 C28 C29 -73.1(3) . .
C31 N6 C28 C27 -179.7(5) . .
C43 N6 C28 C27 -1.0(6) . .
Sm2 N6 C28 C27 105.8(4) . .
C31 N6 C28 Sm2 74.5(3) . .
C43 N6 C28 Sm2 -106.8(4) . .
C26 C27 C28 C29 120.6(5) . .
C37 C27 C28 C29 -115.5(6) . .
C35 C27 C28 C29 4.8(7) . .
C26 C27 C28 N6 -58.1(6) . .
C37 C27 C28 N6 65.8(6) . .
C35 C27 C28 N6 -173.8(4) . .
C26 C27 C28 Sm2 25.3(5) . .
C37 C27 C28 Sm2 149.2(3) . .
C35 C27 C28 Sm2 -90.5(4) . .
N7 Sm2 C28 C29 101.8(3) . .
N5 Sm2 C28 C29 -136.0(3) . .
N8 Sm2 C28 C29 -16.4(4) . .
N6 Sm2 C28 C29 -176.2(3) 3 .
N6 Sm2 C28 C29 111.5(4) . .
C31 Sm2 C28 C29 158.8(3) 3 .
C31 Sm2 C28 C29 75.0(3) . .
C28 Sm2 C28 C29 -141.7(2) 3 .
C30 Sm2 C28 C29 -135.4(6) 3 .
C30 Sm2 C28 C29 36.6(3) . .
N7 Sm2 C28 N6 -9.7(3) . .
N5 Sm2 C28 N6 112.5(3) . .
N8 Sm2 C28 N6 -128.0(3) . .
N6 Sm2 C28 N6 72.3(3) 3 .
C31 Sm2 C28 N6 47.2(5) 3 .
C31 Sm2 C28 N6 -36.5(2) . .
C28 Sm2 C28 N6 106.8(3) 3 .
C30 Sm2 C28 N6 113.0(7) 3 .
C30 Sm2 C28 N6 -74.9(3) . .
C29 Sm2 C28 N6 -111.5(4) . .
N7 Sm2 C28 C27 -129.9(3) . .
N5 Sm2 C28 C27 -7.8(3) . .
N8 Sm2 C28 C27 111.8(4) . .
N6 Sm2 C28 C27 -47.9(4) 3 .
N6 Sm2 C28 C27 -120.2(5) . .
C31 Sm2 C28 C27 -73.0(5) 3 .
C31 Sm2 C28 C27 -156.7(4) . .
C28 Sm2 C28 C27 -13.4(5) 3 .
C30 Sm2 C28 C27 -7.2(9) 3 .
C30 Sm2 C28 C27 164.9(4) . .
C29 Sm2 C28 C27 128.3(5) . .
N6 C28 C29 C30 -0.9(6) . .
C27 C28 C29 C30 -179.8(5) . .
Sm2 C28 C29 C30 -68.7(4) . .
N6 C28 C29 Sm2 67.8(3) . .
C27 C28 C29 Sm2 -111.0(5) . .
N7 Sm2 C29 C28 -85.5(3) . .
N5 Sm2 C29 C28 38.3(3) . .
N8 Sm2 C29 C28 164.1(4) . .
N6 Sm2 C29 C28 6.9(5) 3 .
N6 Sm2 C29 C28 -38.5(3) . .
C31 Sm2 C29 C28 -81.2(8) 3 .
C31 Sm2 C29 C28 -78.2(3) . .
C28 Sm2 C29 C28 57.2(3) 3 .
C30 Sm2 C29 C28 156.6(4) 3 .
C30 Sm2 C29 C28 -114.2(4) . .
N7 Sm2 C29 C30 28.7(3) . .
N5 Sm2 C29 C30 152.5(3) . .
N8 Sm2 C29 C30 -81.7(3) . .
N6 Sm2 C29 C30 121.1(3) 3 .
N6 Sm2 C29 C30 75.6(3) . .
C31 Sm2 C29 C30 33.0(9) 3 .
C31 Sm2 C29 C30 35.9(3) . .
C28 Sm2 C29 C30 114.2(4) . .
C28 Sm2 C29 C30 171.4(3) 3 .
C30 Sm2 C29 C30 -89.3(5) 3 .
C28 C29 C30 C31 0.2(6) . .
Sm2 C29 C30 C31 -67.1(3) . .
C28 C29 C30 Sm2 67.2(4) . .
N7 Sm2 C30 C31 -38.4(3) . .
N5 Sm2 C30 C31 85.5(3) . .
N8 Sm2 C30 C31 -152.5(4) . .
N6 Sm2 C30 C31 -5.2(5) 3 .
N6 Sm2 C30 C31 38.3(3) . .
C31 Sm2 C30 C31 -56.4(3) 3 .
C28 Sm2 C30 C31 78.7(3) . .
C28 Sm2 C30 C31 86.0(7) 3 .
C30 Sm2 C30 C31 -104.1(4) 3 .
C29 Sm2 C30 C31 114.0(5) . .
N7 Sm2 C30 C29 -152.5(3) . .
N5 Sm2 C30 C29 -28.6(3) . .
N8 Sm2 C30 C29 93.4(4) . .
N6 Sm2 C30 C29 -119.2(4) 3 .
N6 Sm2 C30 C29 -75.7(3) . .
C31 Sm2 C30 C29 -170.4(3) 3 .
C31 Sm2 C30 C29 -114.0(5) . .
C28 Sm2 C30 C29 -35.4(3) . .
C28 Sm2 C30 C29 -28.0(8) 3 .
C30 Sm2 C30 C29 141.8(3) 3 .
C28 N6 C31 C30 -1.3(4) . .
C43 N6 C31 C30 180.0(4) . .
Sm2 N6 C31 C30 73.4(3) . .
C28 N6 C31 C32 178.8(5) . .
C43 N6 C31 C32 0.0(7) . .
Sm2 N6 C31 C32 -106.5(5) . .
C28 N6 C31 Sm2 -74.7(3) . .
C43 N6 C31 Sm2 106.5(4) . .
C29 C30 C31 N6 0.7(5) . .
Sm2 C30 C31 N6 -68.7(3) . .
C29 C30 C31 C32 -179.4(5) . .
Sm2 C30 C31 C32 111.3(5) . .
C29 C30 C31 Sm2 69.4(4) . .
N7 Sm2 C31 N6 -113.4(3) . .
N5 Sm2 C31 N6 9.0(3) . .
N8 Sm2 C31 N6 138.3(3) . .
N6 Sm2 C31 N6 -72.1(3) 3 .
C31 Sm2 C31 N6 -106.2(3) 3 .
C28 Sm2 C31 N6 36.9(2) . .
C28 Sm2 C31 N6 -46.4(5) 3 .
C30 Sm2 C31 N6 -133.6(3) 3 .
C30 Sm2 C31 N6 110.7(4) . .
C29 Sm2 C31 N6 74.4(3) . .
N7 Sm2 C31 C30 135.9(4) . .
N5 Sm2 C31 C30 -101.7(3) . .
N8 Sm2 C31 C30 27.6(4) . .
N6 Sm2 C31 C30 177.2(3) 3 .
N6 Sm2 C31 C30 -110.7(4) . .
C31 Sm2 C31 C30 143.0(3) 3 .
C28 Sm2 C31 C30 -73.8(3) . .
C28 Sm2 C31 C30 -157.1(3) 3 .
C30 Sm2 C31 C30 115.7(4) 3 .
C29 Sm2 C31 C30 -36.3(3) . .
N7 Sm2 C31 C32 7.8(3) . .
N5 Sm2 C31 C32 130.2(3) . .
N8 Sm2 C31 C32 -100.5(4) . .
N6 Sm2 C31 C32 49.1(4) 3 .
N6 Sm2 C31 C32 121.2(4) . .
C31 Sm2 C31 C32 14.9(5) 3 .
C28 Sm2 C31 C32 158.1(4) . .
C28 Sm2 C31 C32 74.8(5) 3 .
C30 Sm2 C31 C32 -12.4(4) 3 .
C30 Sm2 C31 C32 -128.1(5) . .
C29 Sm2 C31 C32 -164.4(4) . .
N6 C31 C32 C33 59.4(6) . .
C30 C31 C32 C33 -120.5(5) . .
Sm2 C31 C32 C33 -25.2(4) . .
N6 C31 C32 C41 177.6(4) . .
C30 C31 C32 C41 -2.4(7) . .
Sm2 C31 C32 C41 92.9(4) . .
N6 C31 C32 C39 -62.4(6) . .
C30 C31 C32 C39 117.7(5) . .
Sm2 C31 C32 C39 -147.1(3) . .
C33 N7 C33 C34 -2.1(7) 3 .
Sm2 N7 C33 C34 149.0(4) . .
C33 N7 C33 C32 173.1(3) 3 .
Sm2 N7 C33 C32 -35.8(6) . .
C31 C32 C33 C34 -146.3(5) . .
C41 C32 C33 C34 95.6(6) . .
C39 C32 C33 C34 -24.3(7) . .
C31 C32 C33 N7 39.6(6) . .
C41 C32 C33 N7 -78.4(6) . .
C39 C32 C33 N7 161.7(5) . .
N7 C33 C34 C34 1.3(4) . 3
C32 C33 C34 C34 -173.1(4) . 3
C26 C27 C35 C36 60.6(6) . .
C28 C27 C35 C36 177.9(4) . .
C37 C27 C35 C36 -61.5(6) . .
C26 C27 C37 C38 -178.5(4) . .
C28 C27 C37 C38 58.6(6) . .
C35 C27 C37 C38 -58.7(6) . .
C31 C32 C39 C40 -46.7(6) . .
C33 C32 C39 C40 -168.7(4) . .
C41 C32 C39 C40 72.3(6) . .
C31 C32 C41 C42 -174.5(4) . .
C33 C32 C41 C42 -55.0(6) . .
C39 C32 C41 C42 65.0(6) . .
Sm2 N8 C44 C45 180.00(18) . .
N8 C44 C45 C47 180.000(15) . .
N8 C44 C45 C46 -58.8(7) . .
N8 C44 C45 C46 58.8(7) . 3
C49 C48 C49 C50 1.4(12) 3_655 .
C48 C49 C50 C51 -2.3(11) . .
C49 C50 C51 C50 3.1(13) . 3_655
C53 C52 C53 C54 0.4(16) 3 .
C52 C53 C54 C55 -0.8(13) . .
C53 C54 C55 C54 1.1(17) . 3
