#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:17:58 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179962 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/56/7025656.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_7025656
loop_
_publ_author_name
'Ilango, Sougandi'
'Vidjayacoumar, Balamurugan'
'Gambarotta, Sandro'
_publ_section_title
;
 Samarium complexes of a sigma-/pi-pyrrolide/arene based macrocyclic
 ligand.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6853
_journal_page_last               6857
_journal_paper_doi               10.1039/c002514n
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C36 H43 N2 O Sm'
_chemical_formula_weight         670.07
_chemical_name_systematic
;
?
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 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                 93.807(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.408(3)
_cell_length_b                   17.835(5)
_cell_length_c                   18.082(5)
_cell_measurement_reflns_used    457
_cell_measurement_temperature    202(2)
_cell_measurement_theta_max      22.95
_cell_measurement_theta_min      2.26
_cell_volume                     3027.3(15)
_computing_cell_refinement       'SMART, Bruker (2000)'
_computing_data_collection       'SMART, Bruker (2000)'
_computing_data_reduction        'XPREP, Bruker (2000)'
_computing_molecular_graphics    'SHELXTL, Bruker (2000)'
_computing_publication_material  'SHELXTL, Bruker (2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      202(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1323
_diffrn_reflns_av_sigmaI/netI    0.1433
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14492
_diffrn_reflns_theta_full        23.44
_diffrn_reflns_theta_max         23.44
_diffrn_reflns_theta_min         2.26
_diffrn_standards_decay_%        <1
_exptl_absorpt_coefficient_mu    1.970
_exptl_absorpt_correction_T_max  0.7565
_exptl_absorpt_correction_T_min  0.5894
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1372
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         3.361
_refine_diff_density_min         -1.272
_refine_diff_density_rms         0.193
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         4395
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1313
_refine_ls_R_factor_gt           0.0743
_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)+(0.0976P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1640
_refine_ls_wR_factor_ref         0.1955
_reflns_number_gt                2656
_reflns_number_total             4395
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c002514n.txt
_cod_data_source_block           sg3325
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'n/a' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/m
_cod_database_code               7025656
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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 0.76042(10) 0.2500 0.22641(5) 0.0239(3) Uani 1 2 d S
N1 N 0.7363(12) 0.1070(6) 0.2332(6) 0.032(3) Uani 1 1 d .
C1 C 0.9293(19) 0.2500 0.3337(10) 0.027(5) Uani 1 2 d S
C2 C 0.9596(12) 0.1825(8) 0.3700(7) 0.026(3) Uani 1 1 d .
C3 C 1.0124(16) 0.1839(9) 0.4441(8) 0.041(4) Uani 1 1 d .
H3A H 1.0280 0.1380 0.4700 0.049 Uiso 1 1 calc R
C4 C 1.042(2) 0.2500 0.4799(12) 0.051(6) Uani 1 2 d S
H4 H 1.0825 0.2500 0.5294 0.062 Uiso 1 2 calc SR
C5 C 0.9462(14) 0.1070(7) 0.3272(8) 0.030(3) Uani 1 1 d .
C6 C 1.0992(15) 0.0757(9) 0.3214(8) 0.042(4) Uani 1 1 d .
H6A H 1.1559 0.1116 0.2949 0.064 Uiso 1 1 calc R
H6B H 1.0944 0.0280 0.2945 0.064 Uiso 1 1 calc R
H6C H 1.1438 0.0676 0.3713 0.064 Uiso 1 1 calc R
C7 C 0.8615(15) 0.0470(8) 0.3706(7) 0.036(4) Uani 1 1 d .
H7A H 0.7641 0.0648 0.3757 0.054 Uiso 1 1 calc R
H7B H 0.9090 0.0392 0.4199 0.054 Uiso 1 1 calc R
H7C H 0.8585 -0.0005 0.3432 0.054 Uiso 1 1 calc R
C8 C 0.8810(13) 0.1187(8) 0.2501(7) 0.026(3) Uani 1 1 d .
C9 C 0.9437(13) 0.1407(8) 0.1857(7) 0.027(3) Uani 1 1 d .
H9A H 1.0482 0.1472 0.1806 0.033 Uiso 1 1 calc R
C10 C 0.8391(14) 0.1422(8) 0.1281(7) 0.029(3) Uani 1 1 d .
H10A H 0.8538 0.1496 0.0743 0.035 Uiso 1 1 calc R
C11 C 0.7132(14) 0.1192(8) 0.1587(7) 0.029(3) Uani 1 1 d .
C12 C 0.5618(13) 0.1092(8) 0.1199(7) 0.031(4) Uani 1 1 d .
C13 C 0.5727(16) 0.1001(9) 0.0352(8) 0.048(4) Uani 1 1 d .
H13A H 0.4771 0.0937 0.0110 0.072 Uiso 1 1 calc R
H13B H 0.6308 0.0560 0.0255 0.072 Uiso 1 1 calc R
H13C H 0.6171 0.1450 0.0154 0.072 Uiso 1 1 calc R
C14 C 0.4948(16) 0.0395(9) 0.1500(9) 0.049(4) Uani 1 1 d .
H14A H 0.3996 0.0325 0.1255 0.073 Uiso 1 1 calc R
H14B H 0.4870 0.0451 0.2035 0.073 Uiso 1 1 calc R
H14C H 0.5542 -0.0041 0.1405 0.073 Uiso 1 1 calc R
C15 C 0.4807(14) 0.1801(8) 0.1357(7) 0.030(3) Uani 1 1 d .
C16 C 0.533(2) 0.2500 0.1140(10) 0.030(5) Uani 1 2 d S
H16 H 0.6100 0.2500 0.0824 0.036 Uiso 1 2 calc SR
C17 C 0.3571(15) 0.1832(9) 0.1747(7) 0.041(4) Uani 1 1 d .
H17A H 0.3148 0.1372 0.1878 0.049 Uiso 1 1 calc R
C18 C 0.2915(19) 0.2500 0.1957(11) 0.032(5) Uani 1 2 d S
H18 H 0.2079 0.2500 0.2224 0.039 Uiso 1 2 calc SR
O1 O 0.5764(13) 0.2500 0.3167(6) 0.031(3) Uani 1 2 d S
C19 C 0.535(2) 0.1852(10) 0.3600(9) 0.067(5) Uani 1 1 d .
H19A H 0.6153 0.1686 0.3942 0.080 Uiso 1 1 calc R
H19B H 0.5060 0.1429 0.3268 0.080 Uiso 1 1 calc R
C20 C 0.414(2) 0.2099(11) 0.4018(11) 0.085(7) Uani 1 1 d .
H20A H 0.3237 0.1907 0.3781 0.102 Uiso 1 1 calc R
H20B H 0.4252 0.1907 0.4532 0.102 Uiso 1 1 calc R
Sm2 Sm 0.81076(10) 0.2500 0.74420(5) 0.0259(4) Uani 1 2 d S
N2 N 0.7830(11) 0.1063(6) 0.7473(6) 0.027(3) Uani 1 1 d .
C21 C 1.0917(19) 0.2500 1.0019(10) 0.031(4) Uani 1 2 d S
H21 H 1.1317 0.2500 1.0515 0.037 Uiso 1 2 calc SR
C22 C 1.0631(15) 0.1826(9) 0.9664(7) 0.040(4) Uani 1 1 d .
H22A H 1.0886 0.1368 0.9906 0.049 Uiso 1 1 calc R
C23 C 0.9973(14) 0.1815(8) 0.8957(7) 0.029(3) Uani 1 1 d .
C24 C 0.9617(19) 0.2500 0.8591(10) 0.031(4) Uani 1 2 d S
C25 C 0.9723(15) 0.1072(8) 0.8523(8) 0.037(4) Uani 1 1 d .
C26 C 0.8689(16) 0.0574(9) 0.8943(8) 0.045(4) Uani 1 1 d .
H26A H 0.7760 0.0822 0.8946 0.068 Uiso 1 1 calc R
H26B H 0.9077 0.0499 0.9454 0.068 Uiso 1 1 calc R
H26C H 0.8578 0.0088 0.8694 0.068 Uiso 1 1 calc R
C27 C 1.1163(16) 0.0631(9) 0.8555(8) 0.051(4) Uani 1 1 d .
H27A H 1.1869 0.0918 0.8298 0.076 Uiso 1 1 calc R
H27B H 1.1015 0.0143 0.8313 0.076 Uiso 1 1 calc R
H27C H 1.1507 0.0557 0.9073 0.076 Uiso 1 1 calc R
C28 C 0.9200(14) 0.1167(8) 0.7748(7) 0.026(3) Uani 1 1 d .
C29 C 1.0046(15) 0.1396(8) 0.7156(8) 0.037(4) Uani 1 1 d .
H29A H 1.1107 0.1450 0.7183 0.045 Uiso 1 1 calc R
C30 C 0.9139(15) 0.1403(7) 0.6509(8) 0.030(3) Uani 1 1 d .
H30A H 0.9422 0.1477 0.5990 0.035 Uiso 1 1 calc R
C31 C 0.7775(13) 0.1187(8) 0.6728(7) 0.024(3) Uani 1 1 d .
C32 C 0.6377(14) 0.1085(8) 0.6242(7) 0.029(3) Uani 1 1 d .
C33 C 0.6758(19) 0.0944(9) 0.5417(8) 0.056(5) Uani 1 1 d .
H33A H 0.5879 0.0877 0.5102 0.084 Uiso 1 1 calc R
H33B H 0.7346 0.0492 0.5395 0.084 Uiso 1 1 calc R
H33C H 0.7286 0.1375 0.5241 0.084 Uiso 1 1 calc R
C34 C 0.5603(16) 0.0413(9) 0.6510(9) 0.049(4) Uani 1 1 d .
H34A H 0.5352 0.0497 0.7021 0.073 Uiso 1 1 calc R
H34B H 0.6218 -0.0030 0.6493 0.073 Uiso 1 1 calc R
H34C H 0.4734 0.0331 0.6191 0.073 Uiso 1 1 calc R
C35 C 0.5495(15) 0.1799(7) 0.6261(7) 0.031(3) Uani 1 1 d .
C36 C 0.4059(14) 0.1811(9) 0.6402(8) 0.038(4) Uani 1 1 d .
H36A H 0.3546 0.1357 0.6456 0.046 Uiso 1 1 calc R
C37 C 0.339(2) 0.2500 0.6462(11) 0.040(5) Uani 1 2 d S
H37 H 0.2409 0.2500 0.6550 0.048 Uiso 1 2 calc SR
C38 C 0.615(2) 0.2500 0.6123(10) 0.035(5) Uani 1 2 d S
H38 H 0.7060 0.2500 0.5928 0.042 Uiso 1 2 calc SR
O2 O 0.6004(12) 0.2500 0.8115(7) 0.042(4) Uani 1 2 d SD
C39 C 0.517(2) 0.1880(12) 0.8394(14) 0.108(6) Uani 1 1 d D
H39A H 0.4839 0.1557 0.7970 0.130 Uiso 1 1 calc R
H39B H 0.5794 0.1572 0.8734 0.130 Uiso 1 1 calc R
C40 C 0.394(2) 0.2110(11) 0.8778(13) 0.108(6) Uani 1 1 d D
H40A H 0.3054 0.1916 0.8521 0.130 Uiso 1 1 calc R
H40B H 0.4009 0.1916 0.9292 0.130 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
C1 Sm1 O1 85.5(5) . .
C1 Sm1 N1 91.0(3) . .
O1 Sm1 N1 84.2(2) . .
C1 Sm1 N1 91.0(3) . 4_565
O1 Sm1 N1 84.2(2) . 4_565
N1 Sm1 N1 168.1(5) . 4_565
C1 Sm1 C8 67.4(3) . 4_565
O1 Sm1 C8 102.0(3) . 4_565
N1 Sm1 C8 156.7(4) . 4_565
N1 Sm1 C8 31.1(4) 4_565 4_565
C1 Sm1 C8 67.4(3) . .
O1 Sm1 C8 102.0(3) . .
N1 Sm1 C8 31.1(4) . .
N1 Sm1 C8 156.7(4) 4_565 .
C8 Sm1 C8 126.3(6) 4_565 .
C1 Sm1 C11 116.7(3) . .
O1 Sm1 C11 101.7(3) . .
N1 Sm1 C11 30.3(4) . .
N1 Sm1 C11 151.9(4) 4_565 .
C8 Sm1 C11 156.3(4) 4_565 .
C8 Sm1 C11 49.4(4) . .
C1 Sm1 C11 116.7(3) . 4_565
O1 Sm1 C11 101.7(3) . 4_565
N1 Sm1 C11 151.9(4) . 4_565
N1 Sm1 C11 30.3(4) 4_565 4_565
C8 Sm1 C11 49.4(4) 4_565 4_565
C8 Sm1 C11 156.3(4) . 4_565
C11 Sm1 C11 122.7(6) . 4_565
C1 Sm1 C9 79.9(4) . 4_565
O1 Sm1 C9 131.5(3) . 4_565
N1 Sm1 C9 141.4(4) . 4_565
N1 Sm1 C9 50.5(4) 4_565 4_565
C8 Sm1 C9 30.1(4) 4_565 4_565
C8 Sm1 C9 114.0(4) . 4_565
C11 Sm1 C9 126.2(4) . 4_565
C11 Sm1 C9 48.7(4) 4_565 4_565
C1 Sm1 C9 79.9(4) . .
O1 Sm1 C9 131.5(3) . .
N1 Sm1 C9 50.5(4) . .
N1 Sm1 C9 141.4(4) 4_565 .
C8 Sm1 C9 114.0(4) 4_565 .
C8 Sm1 C9 30.1(4) . .
C11 Sm1 C9 48.7(4) . .
C11 Sm1 C9 126.2(4) 4_565 .
C9 Sm1 C9 90.9(5) 4_565 .
C1 Sm1 C10 109.1(4) . .
O1 Sm1 C10 131.3(3) . .
N1 Sm1 C10 50.6(4) . .
N1 Sm1 C10 138.9(4) 4_565 .
C8 Sm1 C10 126.6(4) 4_565 .
C8 Sm1 C10 49.5(4) . .
C11 Sm1 C10 30.0(4) . .
C11 Sm1 C10 111.1(4) 4_565 .
C9 Sm1 C10 97.0(4) 4_565 .
C9 Sm1 C10 29.2(4) . .
C1 Sm1 C10 109.1(4) . 4_565
O1 Sm1 C10 131.3(3) . 4_565
N1 Sm1 C10 138.9(4) . 4_565
N1 Sm1 C10 50.6(4) 4_565 4_565
C8 Sm1 C10 49.5(4) 4_565 4_565
C8 Sm1 C10 126.6(4) . 4_565
C11 Sm1 C10 111.1(4) . 4_565
C11 Sm1 C10 30.0(4) 4_565 4_565
C9 Sm1 C10 29.2(4) 4_565 4_565
C9 Sm1 C10 97.0(4) . 4_565
C10 Sm1 C10 88.6(6) . 4_565
C11 N1 C8 106.4(11) . .
C11 N1 Sm1 78.7(8) . .
C8 N1 Sm1 76.9(7) . .
C2 C1 C2 119.8(17) . 4_565
C2 C1 Sm1 118.7(8) . .
C2 C1 Sm1 118.7(8) 4_565 .
C1 C2 C3 119.0(14) . .
C1 C2 C5 120.5(12) . .
C3 C2 C5 120.3(12) . .
C4 C3 C2 121.1(16) . .
C4 C3 H3A 119.4 . .
C2 C3 H3A 119.4 . .
C3 C4 C3 120(2) . 4_565
C3 C4 H4 120.2 . .
C3 C4 H4 120.2 4_565 .
C8 C5 C6 108.2(11) . .
C8 C5 C2 111.0(11) . .
C6 C5 C2 107.5(11) . .
C8 C5 C7 111.6(11) . .
C6 C5 C7 106.9(11) . .
C2 C5 C7 111.5(11) . .
C5 C6 H6A 109.5 . .
C5 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C5 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C5 C7 H7A 109.5 . .
C5 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C5 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
N1 C8 C9 108.6(11) . .
N1 C8 C5 121.2(11) . .
C9 C8 C5 130.1(12) . .
N1 C8 Sm1 72.0(7) . .
C9 C8 Sm1 79.3(8) . .
C5 C8 Sm1 114.9(8) . .
C10 C9 C8 108.3(12) . .
C10 C9 Sm1 76.0(7) . .
C8 C9 Sm1 70.6(8) . .
C10 C9 H9A 125.6 . .
C8 C9 H9A 125.6 . .
Sm1 C9 H9A 125.6 . .
C9 C10 C11 105.9(11) . .
C9 C10 Sm1 74.7(7) . .
C11 C10 Sm1 71.3(7) . .
C9 C10 H10A 126.7 . .
C11 C10 H10A 126.7 . .
Sm1 C10 H10A 126.7 . .
N1 C11 C10 110.6(11) . .
N1 C11 C12 120.4(11) . .
C10 C11 C12 128.9(12) . .
N1 C11 Sm1 71.1(7) . .
C10 C11 Sm1 78.7(8) . .
C12 C11 Sm1 115.4(8) . .
C14 C12 C15 113.0(12) . .
C14 C12 C13 109.1(12) . .
C15 C12 C13 109.9(12) . .
C14 C12 C11 108.9(12) . .
C15 C12 C11 106.1(10) . .
C13 C12 C11 109.8(11) . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C12 C14 H14A 109.5 . .
C12 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C12 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C17 C15 C16 115.0(14) . .
C17 C15 C12 125.0(13) . .
C16 C15 C12 119.8(12) . .
C15 C16 C15 124.9(18) . 4_565
C15 C16 Sm1 93.6(9) . .
C15 C16 Sm1 93.6(9) 4_565 .
C15 C16 H16 117.5 . .
C15 C16 H16 117.5 4_565 .
Sm1 C16 H16 82.3 . .
C15 C17 C18 124.4(15) . .
C15 C17 H17A 117.8 . .
C18 C17 H17A 117.8 . .
C17 C18 C17 115.9(18) . 4_565
C17 C18 H18 122.1 . .
C17 C18 H18 122.1 4_565 .
C19 O1 C19 104.4(15) . 4_565
C19 O1 Sm1 125.4(8) . .
C19 O1 Sm1 125.4(8) 4_565 .
O1 C19 C20 106.2(14) . .
O1 C19 H19A 110.5 . .
C20 C19 H19A 110.5 . .
O1 C19 H19B 110.5 . .
C20 C19 H19B 110.5 . .
H19A C19 H19B 108.7 . .
C20 C20 C19 107.5(10) 4_565 .
C20 C20 H20A 110.2 4_565 .
C19 C20 H20A 110.2 . .
C20 C20 H20B 110.2 4_565 .
C19 C20 H20B 110.2 . .
H20A C20 H20B 108.5 . .
O2 Sm2 C24 91.2(5) . .
O2 Sm2 N2 84.3(2) . .
C24 Sm2 N2 92.0(2) . .
O2 Sm2 N2 84.3(2) . 4_565
C24 Sm2 N2 92.0(2) . 4_565
N2 Sm2 N2 167.9(5) . 4_565
O2 Sm2 C28 102.6(3) . .
C24 Sm2 C28 67.9(3) . .
N2 Sm2 C28 30.3(3) . .
N2 Sm2 C28 158.7(4) 4_565 .
O2 Sm2 C28 102.6(3) . 4_565
C24 Sm2 C28 67.9(3) . 4_565
N2 Sm2 C28 158.7(4) . 4_565
N2 Sm2 C28 30.3(3) 4_565 4_565
C28 Sm2 C28 129.0(6) . 4_565
O2 Sm2 C31 99.9(3) . .
C24 Sm2 C31 116.9(3) . .
N2 Sm2 C31 30.0(3) . .
N2 Sm2 C31 150.5(4) 4_565 .
C28 Sm2 C31 49.0(4) . .
C28 Sm2 C31 157.0(4) 4_565 .
O2 Sm2 C31 99.9(3) . 4_565
C24 Sm2 C31 116.9(3) . 4_565
N2 Sm2 C31 150.5(4) . 4_565
N2 Sm2 C31 30.0(3) 4_565 4_565
C28 Sm2 C31 157.0(4) . 4_565
C28 Sm2 C31 49.0(4) 4_565 4_565
C31 Sm2 C31 121.6(5) . 4_565
O2 Sm2 C29 132.5(3) . .
C24 Sm2 C29 78.7(4) . .
N2 Sm2 C29 50.4(4) . .
N2 Sm2 C29 141.6(4) 4_565 .
C28 Sm2 C29 30.8(4) . .
C28 Sm2 C29 115.5(4) 4_565 .
C31 Sm2 C29 48.9(4) . .
C31 Sm2 C29 126.2(4) 4_565 .
O2 Sm2 C29 132.5(3) . 4_565
C24 Sm2 C29 78.7(4) . 4_565
N2 Sm2 C29 141.6(4) . 4_565
N2 Sm2 C29 50.4(4) 4_565 4_565
C28 Sm2 C29 115.5(4) . 4_565
C28 Sm2 C29 30.8(4) 4_565 4_565
C31 Sm2 C29 126.2(4) . 4_565
C31 Sm2 C29 48.9(4) 4_565 4_565
C29 Sm2 C29 91.2(6) . 4_565
O2 Sm2 C30 129.7(3) . .
C24 Sm2 C30 107.9(4) . .
N2 Sm2 C30 50.1(4) . .
N2 Sm2 C30 138.4(4) 4_565 .
C28 Sm2 C30 49.4(4) . .
C28 Sm2 C30 127.7(4) 4_565 .
C31 Sm2 C30 30.0(4) . .
C31 Sm2 C30 110.7(4) 4_565 .
C29 Sm2 C30 29.2(4) . .
C29 Sm2 C30 97.2(4) 4_565 .
O2 Sm2 C30 129.7(3) . 4_565
C24 Sm2 C30 107.9(4) . 4_565
N2 Sm2 C30 138.4(4) . 4_565
N2 Sm2 C30 50.1(4) 4_565 4_565
C28 Sm2 C30 127.7(4) . 4_565
C28 Sm2 C30 49.4(4) 4_565 4_565
C31 Sm2 C30 110.7(4) . 4_565
C31 Sm2 C30 30.0(4) 4_565 4_565
C29 Sm2 C30 97.2(4) . 4_565
C29 Sm2 C30 29.2(4) 4_565 4_565
C30 Sm2 C30 88.7(5) . 4_565
C28 N2 C31 108.1(11) . .
C28 N2 Sm2 77.2(7) . .
C31 N2 Sm2 79.3(7) . .
C22 C21 C22 121.1(18) . 4_565
C22 C21 H21 119.5 . .
C22 C21 H21 119.5 4_565 .
C21 C22 C23 120.2(15) . .
C21 C22 H22A 119.9 . .
C23 C22 H22A 119.9 . .
C22 C23 C24 119.7(14) . .
C22 C23 C25 121.5(13) . .
C24 C23 C25 118.5(12) . .
C23 C24 C23 118.9(17) . 4_565
C23 C24 Sm2 120.2(8) . .
C23 C24 Sm2 120.2(8) 4_565 .
C28 C25 C23 114.5(12) . .
C28 C25 C26 110.7(11) . .
C23 C25 C26 108.7(12) . .
C28 C25 C27 109.2(12) . .
C23 C25 C27 108.0(11) . .
C26 C25 C27 105.4(13) . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C25 C27 H27A 109.5 . .
C25 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C25 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
N2 C28 C29 108.9(11) . .
N2 C28 C25 125.6(11) . .
C29 C28 C25 125.4(13) . .
N2 C28 Sm2 72.5(7) . .
C29 C28 Sm2 79.3(8) . .
C25 C28 Sm2 114.0(9) . .
C30 C29 C28 106.8(13) . .
C30 C29 Sm2 77.0(8) . .
C28 C29 Sm2 69.9(8) . .
C30 C29 H29A 126.2 . .
C28 C29 H29A 126.2 . .
Sm2 C29 H29A 126.2 . .
C29 C30 C31 106.0(12) . .
C29 C30 Sm2 73.7(8) . .
C31 C30 Sm2 70.5(7) . .
C29 C30 H30A 126.7 . .
C31 C30 H30A 126.7 . .
Sm2 C30 H30A 126.7 . .
N2 C31 C30 110.1(11) . .
N2 C31 C32 121.2(11) . .
C30 C31 C32 128.7(11) . .
N2 C31 Sm2 70.7(7) . .
C30 C31 Sm2 79.5(8) . .
C32 C31 Sm2 116.4(8) . .
C34 C32 C35 112.6(12) . .
C34 C32 C31 108.9(11) . .
C35 C32 C31 109.6(11) . .
C34 C32 C33 108.8(13) . .
C35 C32 C33 108.3(11) . .
C31 C32 C33 108.6(11) . .
C32 C33 H33A 109.5 . .
C32 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C32 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C32 C34 H34A 109.5 . .
C32 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C32 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C36 C35 C38 117.0(14) . .
C36 C35 C32 123.7(13) . .
C38 C35 C32 119.3(13) . .
C37 C36 C35 118.5(15) . .
C37 C36 H36A 120.8 . .
C35 C36 H36A 120.8 . .
C36 C37 C36 124.8(19) . 4_565
C36 C37 H37 117.6 . .
C36 C37 H37 117.6 4_565 .
C35 C38 C35 123.1(18) . 4_565
C35 C38 Sm2 96.4(9) . .
C35 C38 Sm2 96.4(9) 4_565 .
C35 C38 H38 118.4 . .
C35 C38 H38 118.4 4_565 .
Sm2 C38 H38 76.4 . .
C39 O2 C39 98.0(15) . 4_565
C39 O2 Sm2 131.0(8) . .
C39 O2 Sm2 131.0(8) 4_565 .
C40 C39 O2 114.5(15) . .
C40 C39 H39A 108.6 . .
O2 C39 H39A 108.6 . .
C40 C39 H39B 108.6 . .
O2 C39 H39B 108.6 . .
H39A C39 H39B 107.6 . .
C40 C40 C39 106.5(11) 4_565 .
C40 C40 H40A 110.4 4_565 .
C39 C40 H40A 110.4 . .
C40 C40 H40B 110.4 4_565 .
C39 C40 H40B 110.4 . .
H40A C40 H40B 108.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 C1 2.425(17) .
Sm1 O1 2.457(11) .
Sm1 N1 2.564(11) .
Sm1 N1 2.564(11) 4_565
Sm1 C8 2.626(14) 4_565
Sm1 C8 2.626(14) .
Sm1 C11 2.658(13) .
Sm1 C11 2.658(13) 4_565
Sm1 C9 2.736(13) 4_565
Sm1 C9 2.736(13) .
Sm1 C10 2.753(12) .
Sm1 C10 2.753(12) 4_565
N1 C11 1.367(16) .
N1 C8 1.391(16) .
C1 C2 1.391(15) .
C1 C2 1.391(15) 4_565
C2 C3 1.398(18) .
C2 C5 1.554(19) .
C3 C4 1.364(17) .
C3 H3A 0.9500 .
C4 C3 1.364(17) 4_565
C4 H4 0.9500 .
C5 C8 1.499(18) .
C5 C6 1.554(18) .
C5 C7 1.575(18) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 C9 1.397(17) .
C9 C10 1.385(17) .
C9 H9A 1.0000 .
C10 C11 1.402(17) .
C10 H10A 1.0000 .
C11 C12 1.556(18) .
C12 C14 1.51(2) .
C12 C15 1.51(2) .
C12 C13 1.550(18) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 C17 1.401(18) .
C15 C16 1.407(16) .
C16 C15 1.407(16) 4_565
C16 H16 0.9500 .
C17 C18 1.405(18) .
C17 H17A 0.9500 .
C18 C17 1.405(18) 4_565
C18 H18 0.9500 .
O1 C19 1.464(16) .
O1 C19 1.464(16) 4_565
C19 C20 1.47(2) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 C20 1.43(4) 4_565
C20 H20A 0.9900 .
C20 H20B 0.9900 .
Sm2 O2 2.392(11) .
Sm2 C24 2.437(18) .
Sm2 N2 2.577(11) .
Sm2 N2 2.577(11) 4_565
Sm2 C28 2.634(14) .
Sm2 C28 2.634(14) 4_565
Sm2 C31 2.683(13) .
Sm2 C31 2.683(13) 4_565
Sm2 C29 2.757(14) .
Sm2 C29 2.757(14) 4_565
Sm2 C30 2.799(13) .
Sm2 C30 2.799(13) 4_565
N2 C28 1.363(16) .
N2 C31 1.364(15) .
C21 C22 1.381(17) .
C21 C22 1.381(17) 4_565
C21 H21 0.9500 .
C22 C23 1.383(18) .
C22 H22A 0.9500 .
C23 C24 1.419(16) .
C23 C25 1.550(19) .
C24 C23 1.419(16) 4_565
C25 C28 1.465(18) .
C25 C26 1.551(19) .
C25 C27 1.563(19) .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 C29 1.435(18) .
C29 C30 1.401(19) .
C29 H29A 1.0000 .
C30 C31 1.421(17) .
C30 H30A 1.0000 .
C31 C32 1.543(18) .
C32 C34 1.500(19) .
C32 C35 1.521(19) .
C32 C33 1.578(19) .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 C36 1.392(18) .
C35 C38 1.423(16) .
C36 C37 1.387(17) .
C36 H36A 0.9500 .
C37 C36 1.387(17) 4_565
C37 H37 0.9500 .
C38 C35 1.423(16) 4_565
C38 H38 0.9500 .
O2 C39 1.47(2) .
O2 C39 1.47(2) 4_565
C39 C40 1.446(16) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 C40 1.39(4) 4_565
C40 H40A 0.9900 .
C40 H40B 0.9900 .
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
C1 Sm1 N1 C11 -149.5(8) . .
O1 Sm1 N1 C11 125.2(7) . .
N1 Sm1 N1 C11 111(2) 4_565 .
C8 Sm1 N1 C11 -127.8(10) 4_565 .
C8 Sm1 N1 C11 -110.0(10) . .
C11 Sm1 N1 C11 21.1(9) 4_565 .
C9 Sm1 N1 C11 -74.5(9) 4_565 .
C9 Sm1 N1 C11 -73.5(7) . .
C10 Sm1 N1 C11 -35.3(7) . .
C10 Sm1 N1 C11 -28.3(9) 4_565 .
C1 Sm1 N1 C8 -39.4(8) . .
O1 Sm1 N1 C8 -124.8(8) . .
N1 Sm1 N1 C8 -139(2) 4_565 .
C8 Sm1 N1 C8 -17.8(10) 4_565 .
C11 Sm1 N1 C8 110.0(10) . .
C11 Sm1 N1 C8 131.1(9) 4_565 .
C9 Sm1 N1 C8 35.5(10) 4_565 .
C9 Sm1 N1 C8 36.5(7) . .
C10 Sm1 N1 C8 74.7(8) . .
C10 Sm1 N1 C8 81.7(9) 4_565 .
O1 Sm1 C1 C2 80.5(12) . .
N1 Sm1 C1 C2 -3.7(12) . .
N1 Sm1 C1 C2 164.6(12) 4_565 .
C8 Sm1 C1 C2 -174.6(14) 4_565 .
C8 Sm1 C1 C2 -24.5(11) . .
C11 Sm1 C1 C2 -20.3(14) . .
C11 Sm1 C1 C2 -178.7(11) 4_565 .
C9 Sm1 C1 C2 -145.9(13) 4_565 .
C9 Sm1 C1 C2 -53.1(12) . .
C10 Sm1 C1 C2 -51.9(13) . .
C10 Sm1 C1 C2 -147.2(12) 4_565 .
O1 Sm1 C1 C2 -80.5(12) . 4_565
N1 Sm1 C1 C2 -164.6(12) . 4_565
N1 Sm1 C1 C2 3.7(12) 4_565 4_565
C8 Sm1 C1 C2 24.5(11) 4_565 4_565
C8 Sm1 C1 C2 174.6(14) . 4_565
C11 Sm1 C1 C2 178.7(11) . 4_565
C11 Sm1 C1 C2 20.3(14) 4_565 4_565
C9 Sm1 C1 C2 53.1(12) 4_565 4_565
C9 Sm1 C1 C2 145.9(13) . 4_565
C10 Sm1 C1 C2 147.2(12) . 4_565
C10 Sm1 C1 C2 51.9(13) 4_565 4_565
C2 C1 C2 C3 4(2) 4_565 .
Sm1 C1 C2 C3 -157.0(10) . .
C2 C1 C2 C5 -171.5(10) 4_565 .
Sm1 C1 C2 C5 27.7(17) . .
C1 C2 C3 C4 -4(2) . .
C5 C2 C3 C4 171.7(15) . .
C2 C3 C4 C3 3(3) . 4_565
C1 C2 C5 C8 -7.5(17) . .
C3 C2 C5 C8 177.3(11) . .
C1 C2 C5 C6 110.6(14) . .
C3 C2 C5 C6 -64.6(15) . .
C1 C2 C5 C7 -132.6(14) . .
C3 C2 C5 C7 52.2(15) . .
C11 N1 C8 C9 2.2(14) . .
Sm1 N1 C8 C9 -71.7(10) . .
C11 N1 C8 C5 -177.5(12) . .
Sm1 N1 C8 C5 108.7(11) . .
C11 N1 C8 Sm1 73.8(9) . .
C6 C5 C8 N1 145.2(12) . .
C2 C5 C8 N1 -97.2(14) . .
C7 C5 C8 N1 27.9(17) . .
C6 C5 C8 C9 -34.3(19) . .
C2 C5 C8 C9 83.3(17) . .
C7 C5 C8 C9 -151.6(14) . .
C6 C5 C8 Sm1 -131.5(10) . .
C2 C5 C8 Sm1 -13.8(12) . .
C7 C5 C8 Sm1 111.2(10) . .
C1 Sm1 C8 N1 136.5(9) . .
O1 Sm1 C8 N1 56.6(7) . .
N1 Sm1 C8 N1 160.1(11) 4_565 .
C8 Sm1 C8 N1 171.4(5) 4_565 .
C11 Sm1 C8 N1 -38.6(7) . .
C11 Sm1 C8 N1 -118.2(11) 4_565 .
C9 Sm1 C8 N1 -156.6(7) 4_565 .
C9 Sm1 C8 N1 -113.8(11) . .
C10 Sm1 C8 N1 -78.4(8) . .
C10 Sm1 C8 N1 -125.9(7) 4_565 .
C1 Sm1 C8 C9 -109.7(9) . .
O1 Sm1 C8 C9 170.4(7) . .
N1 Sm1 C8 C9 113.8(11) . .
N1 Sm1 C8 C9 -86.1(11) 4_565 .
C8 Sm1 C8 C9 -74.9(10) 4_565 .
C11 Sm1 C8 C9 75.2(8) . .
C11 Sm1 C8 C9 -4.4(15) 4_565 .
C9 Sm1 C8 C9 -42.9(8) 4_565 .
C10 Sm1 C8 C9 35.4(7) . .
C10 Sm1 C8 C9 -12.1(9) 4_565 .
C1 Sm1 C8 C5 19.8(9) . .
O1 Sm1 C8 C5 -60.1(9) . .
N1 Sm1 C8 C5 -116.8(12) . .
N1 Sm1 C8 C5 43.3(14) 4_565 .
C8 Sm1 C8 C5 54.6(12) 4_565 .
C11 Sm1 C8 C5 -155.3(11) . .
C11 Sm1 C8 C5 125.0(11) 4_565 .
C9 Sm1 C8 C5 86.6(9) 4_565 .
C9 Sm1 C8 C5 129.5(13) . .
C10 Sm1 C8 C5 164.9(11) . .
C10 Sm1 C8 C5 117.4(9) 4_565 .
N1 C8 C9 C10 -0.5(15) . .
C5 C8 C9 C10 179.0(13) . .
Sm1 C8 C9 C10 -67.3(10) . .
N1 C8 C9 Sm1 66.7(9) . .
C5 C8 C9 Sm1 -113.7(15) . .
C1 Sm1 C9 C10 177.6(8) . .
O1 Sm1 C9 C10 102.9(8) . .
N1 Sm1 C9 C10 77.8(8) . .
N1 Sm1 C9 C10 -103.7(9) 4_565 .
C8 Sm1 C9 C10 -122.8(8) 4_565 .
C8 Sm1 C9 C10 115.5(12) . .
C11 Sm1 C9 C10 37.7(8) . .
C11 Sm1 C9 C10 -66.7(9) 4_565 .
C9 Sm1 C9 C10 -102.9(8) 4_565 .
C10 Sm1 C9 C10 -74.2(9) 4_565 .
C1 Sm1 C9 C8 62.0(8) . .
O1 Sm1 C9 C8 -12.6(10) . .
N1 Sm1 C9 C8 -37.8(7) . .
N1 Sm1 C9 C8 140.8(8) 4_565 .
C8 Sm1 C9 C8 121.6(9) 4_565 .
C11 Sm1 C9 C8 -77.8(8) . .
C11 Sm1 C9 C8 177.8(7) 4_565 .
C9 Sm1 C9 C8 141.6(6) 4_565 .
C10 Sm1 C9 C8 -115.5(12) . .
C10 Sm1 C9 C8 170.2(8) 4_565 .
C8 C9 C10 C11 -1.3(15) . .
Sm1 C9 C10 C11 -64.9(9) . .
C8 C9 C10 Sm1 63.7(9) . .
C1 Sm1 C10 C9 -2.5(9) . .
O1 Sm1 C10 C9 -103.7(8) . .
N1 Sm1 C10 C9 -77.4(8) . .
N1 Sm1 C10 C9 112.6(8) 4_565 .
C8 Sm1 C10 C9 73.1(9) 4_565 .
C8 Sm1 C10 C9 -36.5(7) . .
C11 Sm1 C10 C9 -113.1(12) . .
C11 Sm1 C10 C9 127.4(8) 4_565 .
C9 Sm1 C10 C9 79.1(9) 4_565 .
C10 Sm1 C10 C9 107.2(7) 4_565 .
C1 Sm1 C10 C11 110.6(8) . .
O1 Sm1 C10 C11 9.4(10) . .
N1 Sm1 C10 C11 35.7(7) . .
N1 Sm1 C10 C11 -134.3(8) 4_565 .
C8 Sm1 C10 C11 -173.8(8) 4_565 .
C8 Sm1 C10 C11 76.6(9) . .
C11 Sm1 C10 C11 -119.4(10) 4_565 .
C9 Sm1 C10 C11 -167.7(8) 4_565 .
C9 Sm1 C10 C11 113.1(12) . .
C10 Sm1 C10 C11 -139.7(7) 4_565 .
C8 N1 C11 C10 -3.0(15) . .
Sm1 N1 C11 C10 69.5(10) . .
C8 N1 C11 C12 178.6(12) . .
Sm1 N1 C11 C12 -108.9(11) . .
C8 N1 C11 Sm1 -72.5(8) . .
C9 C10 C11 N1 2.7(16) . .
Sm1 C10 C11 N1 -64.6(9) . .
C9 C10 C11 C12 -179.0(13) . .
Sm1 C10 C11 C12 113.6(14) . .
C9 C10 C11 Sm1 67.3(9) . .
C1 Sm1 C11 N1 34.7(9) . .
O1 Sm1 C11 N1 -56.2(7) . .
N1 Sm1 C11 N1 -155.9(10) 4_565 .
C8 Sm1 C11 N1 129.0(10) 4_565 .
C8 Sm1 C11 N1 39.7(7) . .
C11 Sm1 C11 N1 -168.4(5) 4_565 .
C9 Sm1 C11 N1 131.8(7) 4_565 .
C9 Sm1 C11 N1 79.9(8) . .
C10 Sm1 C11 N1 116.6(11) . .
C10 Sm1 C11 N1 160.5(7) 4_565 .
C1 Sm1 C11 C10 -82.0(9) . .
O1 Sm1 C11 C10 -172.8(8) . .
N1 Sm1 C11 C10 -116.6(11) . .
N1 Sm1 C11 C10 87.4(11) 4_565 .
C8 Sm1 C11 C10 12.4(15) 4_565 .
C8 Sm1 C11 C10 -76.9(9) . .
C11 Sm1 C11 C10 75.0(10) 4_565 .
C9 Sm1 C11 C10 15.2(10) 4_565 .
C9 Sm1 C11 C10 -36.7(7) . .
C10 Sm1 C11 C10 43.9(8) 4_565 .
C1 Sm1 C11 C12 150.1(9) . .
O1 Sm1 C11 C12 59.3(9) . .
N1 Sm1 C11 C12 115.5(12) . .
N1 Sm1 C11 C12 -40.5(13) 4_565 .
C8 Sm1 C11 C12 -115.5(11) 4_565 .
C8 Sm1 C11 C12 155.2(11) . .
C11 Sm1 C11 C12 -52.9(12) 4_565 .
C9 Sm1 C11 C12 -112.7(9) 4_565 .
C9 Sm1 C11 C12 -164.6(11) . .
C10 Sm1 C11 C12 -127.9(13) . .
C10 Sm1 C11 C12 -84.0(9) 4_565 .
N1 C11 C12 C14 -41.9(17) . .
C10 C11 C12 C14 140.0(15) . .
Sm1 C11 C12 C14 -124.0(10) . .
N1 C11 C12 C15 80.0(15) . .
C10 C11 C12 C15 -98.1(16) . .
Sm1 C11 C12 C15 -2.1(13) . .
N1 C11 C12 C13 -161.3(13) . .
C10 C11 C12 C13 21(2) . .
Sm1 C11 C12 C13 116.6(11) . .
C14 C12 C15 C17 0.8(18) . .
C13 C12 C15 C17 122.9(13) . .
C11 C12 C15 C17 -118.5(13) . .
C14 C12 C15 C16 177.2(13) . .
C13 C12 C15 C16 -60.7(16) . .
C11 C12 C15 C16 58.0(16) . .
C17 C15 C16 C15 7(2) . 4_565
C12 C15 C16 C15 -169.4(11) . 4_565
C17 C15 C16 Sm1 104.3(10) . .
C12 C15 C16 Sm1 -72.5(12) . .
O1 Sm1 C16 C15 -62.7(9) . .
N1 Sm1 C16 C15 21.7(9) . .
N1 Sm1 C16 C15 -147.0(10) 4_565 .
C8 Sm1 C16 C15 -164.4(8) 4_565 .
C8 Sm1 C16 C15 39.1(11) . .
C11 Sm1 C16 C15 41.8(8) . .
C11 Sm1 C16 C15 -167.1(11) 4_565 .
C9 Sm1 C16 C15 165.0(9) 4_565 .
C9 Sm1 C16 C15 69.7(10) . .
C10 Sm1 C16 C15 71.3(9) . .
C10 Sm1 C16 C15 163.3(10) 4_565 .
O1 Sm1 C16 C15 62.7(9) . 4_565
N1 Sm1 C16 C15 147.0(10) . 4_565
N1 Sm1 C16 C15 -21.7(9) 4_565 4_565
C8 Sm1 C16 C15 -39.1(11) 4_565 4_565
C8 Sm1 C16 C15 164.4(8) . 4_565
C11 Sm1 C16 C15 167.1(11) . 4_565
C11 Sm1 C16 C15 -41.8(8) 4_565 4_565
C9 Sm1 C16 C15 -69.7(10) 4_565 4_565
C9 Sm1 C16 C15 -165.0(9) . 4_565
C10 Sm1 C16 C15 -163.3(10) . 4_565
C10 Sm1 C16 C15 -71.3(9) 4_565 4_565
C16 C15 C17 C18 -4(2) . .
C12 C15 C17 C18 173.0(15) . .
C15 C17 C18 C17 0(3) . 4_565
C1 Sm1 O1 C19 -75.9(13) . .
N1 Sm1 O1 C19 15.6(13) . .
N1 Sm1 O1 C19 -167.3(13) 4_565 .
C8 Sm1 O1 C19 -141.6(13) 4_565 .
C8 Sm1 O1 C19 -10.1(14) . .
C11 Sm1 O1 C19 40.5(14) . .
C11 Sm1 O1 C19 167.8(13) 4_565 .
C9 Sm1 O1 C19 -148.1(12) 4_565 .
C9 Sm1 O1 C19 -3.6(15) . .
C10 Sm1 O1 C19 35.7(15) . .
C10 Sm1 O1 C19 172.6(12) 4_565 .
C1 Sm1 O1 C19 75.9(13) . 4_565
N1 Sm1 O1 C19 167.3(13) . 4_565
N1 Sm1 O1 C19 -15.6(13) 4_565 4_565
C8 Sm1 O1 C19 10.1(14) 4_565 4_565
C8 Sm1 O1 C19 141.6(13) . 4_565
C11 Sm1 O1 C19 -167.8(13) . 4_565
C11 Sm1 O1 C19 -40.5(14) 4_565 4_565
C9 Sm1 O1 C19 3.6(15) 4_565 4_565
C9 Sm1 O1 C19 148.1(12) . 4_565
C10 Sm1 O1 C19 -172.6(12) . 4_565
C10 Sm1 O1 C19 -35.7(15) 4_565 4_565
C19 O1 C19 C20 28(3) 4_565 .
Sm1 O1 C19 C20 -175.7(11) . .
O1 C19 C20 C20 -17.4(16) . 4_565
O2 Sm2 N2 C28 -127.2(7) . .
C24 Sm2 N2 C28 -36.2(8) . .
N2 Sm2 N2 C28 -146(2) 4_565 .
C28 Sm2 N2 C28 -17.0(10) 4_565 .
C31 Sm2 N2 C28 111.6(10) . .
C31 Sm2 N2 C28 132.8(8) 4_565 .
C29 Sm2 N2 C28 37.4(7) . .
C29 Sm2 N2 C28 38.1(9) 4_565 .
C30 Sm2 N2 C28 75.6(8) . .
C30 Sm2 N2 C28 84.1(8) 4_565 .
O2 Sm2 N2 C31 121.2(8) . .
C24 Sm2 N2 C31 -147.8(8) . .
N2 Sm2 N2 C31 103(2) 4_565 .
C28 Sm2 N2 C31 -111.6(10) . .
C28 Sm2 N2 C31 -128.6(10) 4_565 .
C31 Sm2 N2 C31 21.3(8) 4_565 .
C29 Sm2 N2 C31 -74.2(8) . .
C29 Sm2 N2 C31 -73.4(9) 4_565 .
C30 Sm2 N2 C31 -35.9(7) . .
C30 Sm2 N2 C31 -27.5(9) 4_565 .
C22 C21 C22 C23 -4(3) 4_565 .
C21 C22 C23 C24 1(2) . .
C21 C22 C23 C25 176.1(13) . .
C22 C23 C24 C23 1(2) . 4_565
C25 C23 C24 C23 -173.8(10) . 4_565
C22 C23 C24 Sm2 -169.5(10) . .
C25 C23 C24 Sm2 15.4(17) . .
O2 Sm2 C24 C23 85.3(12) . .
N2 Sm2 C24 C23 1.0(12) . .
N2 Sm2 C24 C23 169.7(12) 4_565 .
C28 Sm2 C24 C23 -17.7(11) . .
C28 Sm2 C24 C23 -171.6(13) 4_565 .
C31 Sm2 C24 C23 -16.4(14) . .
C31 Sm2 C24 C23 -173.0(10) 4_565 .
C29 Sm2 C24 C23 -47.9(12) . .
C29 Sm2 C24 C23 -141.4(13) 4_565 .
C30 Sm2 C24 C23 -47.4(13) . .
C30 Sm2 C24 C23 -141.9(11) 4_565 .
O2 Sm2 C24 C23 -85.3(12) . 4_565
N2 Sm2 C24 C23 -169.7(12) . 4_565
N2 Sm2 C24 C23 -1.0(12) 4_565 4_565
C28 Sm2 C24 C23 171.6(13) . 4_565
C28 Sm2 C24 C23 17.7(11) 4_565 4_565
C31 Sm2 C24 C23 173.0(10) . 4_565
C31 Sm2 C24 C23 16.4(14) 4_565 4_565
C29 Sm2 C24 C23 141.4(13) . 4_565
C29 Sm2 C24 C23 47.9(12) 4_565 4_565
C30 Sm2 C24 C23 141.9(11) . 4_565
C30 Sm2 C24 C23 47.4(13) 4_565 4_565
C22 C23 C25 C28 -171.8(12) . .
C24 C23 C25 C28 3.1(18) . .
C22 C23 C25 C26 63.9(16) . .
C24 C23 C25 C26 -121.2(14) . .
C22 C23 C25 C27 -50.0(17) . .
C24 C23 C25 C27 125.0(14) . .
C31 N2 C28 C29 2.3(14) . .
Sm2 N2 C28 C29 -71.7(10) . .
C31 N2 C28 C25 -178.5(13) . .
Sm2 N2 C28 C25 107.5(13) . .
C31 N2 C28 Sm2 74.0(8) . .
C23 C25 C28 N2 -103.1(15) . .
C26 C25 C28 N2 20(2) . .
C27 C25 C28 N2 135.7(14) . .
C23 C25 C28 C29 76.0(17) . .
C26 C25 C28 C29 -160.7(14) . .
C27 C25 C28 C29 -45.2(19) . .
C23 C25 C28 Sm2 -17.9(14) . .
C26 C25 C28 Sm2 105.3(12) . .
C27 C25 C28 Sm2 -139.1(10) . .
O2 Sm2 C28 N2 54.3(7) . .
C24 Sm2 C28 N2 140.4(8) . .
N2 Sm2 C28 N2 161.2(11) 4_565 .
C28 Sm2 C28 N2 172.1(5) 4_565 .
C31 Sm2 C28 N2 -38.0(6) . .
C31 Sm2 C28 N2 -112.5(11) 4_565 .
C29 Sm2 C28 N2 -113.9(11) . .
C29 Sm2 C28 N2 -154.9(6) 4_565 .
C30 Sm2 C28 N2 -77.9(7) . .
C30 Sm2 C28 N2 -123.5(7) 4_565 .
O2 Sm2 C28 C29 168.2(8) . .
C24 Sm2 C28 C29 -105.7(9) . .
N2 Sm2 C28 C29 113.9(11) . .
N2 Sm2 C28 C29 -84.9(12) 4_565 .
C28 Sm2 C28 C29 -73.9(10) 4_565 .
C31 Sm2 C28 C29 76.0(8) . .
C31 Sm2 C28 C29 1.5(15) 4_565 .
C29 Sm2 C28 C29 -40.9(8) 4_565 .
C30 Sm2 C28 C29 36.1(8) . .
C30 Sm2 C28 C29 -9.5(10) 4_565 .
O2 Sm2 C28 C25 -67.6(10) . .
C24 Sm2 C28 C25 18.5(9) . .
N2 Sm2 C28 C25 -121.9(12) . .
N2 Sm2 C28 C25 39.3(15) 4_565 .
C28 Sm2 C28 C25 50.2(12) 4_565 .
C31 Sm2 C28 C25 -159.8(11) . .
C31 Sm2 C28 C25 125.7(11) 4_565 .
C29 Sm2 C28 C25 124.2(14) . .
C29 Sm2 C28 C25 83.3(10) 4_565 .
C30 Sm2 C28 C25 160.3(11) . .
C30 Sm2 C28 C25 114.6(9) 4_565 .
N2 C28 C29 C30 -1.7(15) . .
C25 C28 C29 C30 179.1(13) . .
Sm2 C28 C29 C30 -68.9(10) . .
N2 C28 C29 Sm2 67.2(9) . .
C25 C28 C29 Sm2 -112.0(14) . .
O2 Sm2 C29 C30 97.8(9) . .
C24 Sm2 C29 C30 179.0(9) . .
N2 Sm2 C29 C30 76.8(9) . .
N2 Sm2 C29 C30 -102.2(9) 4_565 .
C28 Sm2 C29 C30 113.5(12) . .
C28 Sm2 C29 C30 -122.3(8) 4_565 .
C31 Sm2 C29 C30 37.2(7) . .
C31 Sm2 C29 C30 -65.8(9) 4_565 .
C29 Sm2 C29 C30 -102.7(8) 4_565 .
C30 Sm2 C29 C30 -74.1(9) 4_565 .
O2 Sm2 C29 C28 -15.7(11) . .
C24 Sm2 C29 C28 65.5(8) . .
N2 Sm2 C29 C28 -36.7(7) . .
N2 Sm2 C29 C28 144.3(8) 4_565 .
C28 Sm2 C29 C28 124.1(10) 4_565 .
C31 Sm2 C29 C28 -76.3(9) . .
C31 Sm2 C29 C28 -179.3(7) 4_565 .
C29 Sm2 C29 C28 143.7(7) 4_565 .
C30 Sm2 C29 C28 -113.5(12) . .
C30 Sm2 C29 C28 172.4(8) 4_565 .
C28 C29 C30 C31 0.5(15) . .
Sm2 C29 C30 C31 -63.5(9) . .
C28 C29 C30 Sm2 64.1(9) . .
O2 Sm2 C30 C29 -108.4(9) . .
C24 Sm2 C30 C29 -1.0(9) . .
N2 Sm2 C30 C29 -78.2(9) . .
N2 Sm2 C30 C29 113.8(9) 4_565 .
C28 Sm2 C30 C29 -38.1(8) . .
C28 Sm2 C30 C29 74.5(9) 4_565 .
C31 Sm2 C30 C29 -114.1(12) . .
C31 Sm2 C30 C29 128.1(8) 4_565 .
C29 Sm2 C30 C29 79.4(9) 4_565 .
C30 Sm2 C30 C29 107.4(8) 4_565 .
O2 Sm2 C30 C31 5.7(10) . .
C24 Sm2 C30 C31 113.0(8) . .
N2 Sm2 C30 C31 35.9(7) . .
N2 Sm2 C30 C31 -132.1(7) 4_565 .
C28 Sm2 C30 C31 76.0(8) . .
C28 Sm2 C30 C31 -171.4(7) 4_565 .
C31 Sm2 C30 C31 -117.8(9) 4_565 .
C29 Sm2 C30 C31 114.1(11) . .
C29 Sm2 C30 C31 -166.5(7) 4_565 .
C30 Sm2 C30 C31 -138.5(6) 4_565 .
C28 N2 C31 C30 -2.0(14) . .
Sm2 N2 C31 C30 70.6(10) . .
C28 N2 C31 C32 177.7(12) . .
Sm2 N2 C31 C32 -109.8(11) . .
C28 N2 C31 Sm2 -72.6(8) . .
C29 C30 C31 N2 0.9(15) . .
Sm2 C30 C31 N2 -64.9(9) . .
C29 C30 C31 C32 -178.7(13) . .
Sm2 C30 C31 C32 115.5(14) . .
C29 C30 C31 Sm2 65.8(9) . .
O2 Sm2 C31 N2 -59.7(7) . .
C24 Sm2 C31 N2 36.7(9) . .
N2 Sm2 C31 N2 -155.6(10) 4_565 .
C28 Sm2 C31 N2 38.4(7) . .
C28 Sm2 C31 N2 133.4(11) 4_565 .
C31 Sm2 C31 N2 -167.9(5) 4_565 .
C29 Sm2 C31 N2 79.6(8) . .
C29 Sm2 C31 N2 132.5(7) 4_565 .
C30 Sm2 C31 N2 115.8(11) . .
C30 Sm2 C31 N2 160.9(7) 4_565 .
O2 Sm2 C31 C30 -175.5(8) . .
C24 Sm2 C31 C30 -79.1(9) . .
N2 Sm2 C31 C30 -115.8(11) . .
N2 Sm2 C31 C30 88.6(10) 4_565 .
C28 Sm2 C31 C30 -77.4(8) . .
C28 Sm2 C31 C30 17.6(14) 4_565 .
C31 Sm2 C31 C30 76.3(9) 4_565 .
C29 Sm2 C31 C30 -36.2(7) . .
C29 Sm2 C31 C30 16.7(9) 4_565 .
C30 Sm2 C31 C30 45.1(7) 4_565 .
O2 Sm2 C31 C32 56.3(9) . .
C24 Sm2 C31 C32 152.8(9) . .
N2 Sm2 C31 C32 116.1(12) . .
N2 Sm2 C31 C32 -39.5(13) 4_565 .
C28 Sm2 C31 C32 154.5(11) . .
C28 Sm2 C31 C32 -110.5(12) 4_565 .
C31 Sm2 C31 C32 -51.8(11) 4_565 .
C29 Sm2 C31 C32 -164.3(11) . .
C29 Sm2 C31 C32 -111.4(9) 4_565 .
C30 Sm2 C31 C32 -128.1(13) . .
C30 Sm2 C31 C32 -83.0(9) 4_565 .
N2 C31 C32 C34 -38.9(17) . .
C30 C31 C32 C34 140.7(14) . .
Sm2 C31 C32 C34 -121.5(11) . .
N2 C31 C32 C35 84.6(14) . .
C30 C31 C32 C35 -95.8(16) . .
Sm2 C31 C32 C35 2.1(13) . .
N2 C31 C32 C33 -157.3(12) . .
C30 C31 C32 C33 22.3(18) . .
Sm2 C31 C32 C33 120.2(10) . .
C34 C32 C35 C36 -9.2(18) . .
C31 C32 C35 C36 -130.5(13) . .
C33 C32 C35 C36 111.2(15) . .
C34 C32 C35 C38 171.4(13) . .
C31 C32 C35 C38 50.0(17) . .
C33 C32 C35 C38 -68.2(17) . .
C38 C35 C36 C37 -5(2) . .
C32 C35 C36 C37 175.1(14) . .
C35 C36 C37 C36 -1(3) . 4_565
C36 C35 C38 C35 13(3) . 4_565
C32 C35 C38 C35 -168.0(11) . 4_565
C36 C35 C38 Sm2 114.6(11) . .
C32 C35 C38 Sm2 -66.0(13) . .
O2 Sm2 C38 C35 -62.2(10) . .
N2 Sm2 C38 C35 22.2(10) . .
N2 Sm2 C38 C35 -146.7(10) 4_565 .
C28 Sm2 C38 C35 39.4(11) . .
C28 Sm2 C38 C35 -163.9(9) 4_565 .
C31 Sm2 C38 C35 41.2(9) . .
C31 Sm2 C38 C35 -165.7(12) 4_565 .
C29 Sm2 C38 C35 70.4(11) . .
C29 Sm2 C38 C35 165.1(10) 4_565 .
C30 Sm2 C38 C35 71.3(9) . .
C30 Sm2 C38 C35 164.2(11) 4_565 .
O2 Sm2 C38 C35 62.2(10) . 4_565
N2 Sm2 C38 C35 146.7(10) . 4_565
N2 Sm2 C38 C35 -22.2(10) 4_565 4_565
C28 Sm2 C38 C35 163.9(9) . 4_565
C28 Sm2 C38 C35 -39.4(11) 4_565 4_565
C31 Sm2 C38 C35 165.7(12) . 4_565
C31 Sm2 C38 C35 -41.2(9) 4_565 4_565
C29 Sm2 C38 C35 -165.1(10) . 4_565
C29 Sm2 C38 C35 -70.4(11) 4_565 4_565
C30 Sm2 C38 C35 -164.2(11) . 4_565
C30 Sm2 C38 C35 -71.3(10) 4_565 4_565
C24 Sm2 O2 C39 -89.2(19) . .
N2 Sm2 O2 C39 2.7(18) . .
N2 Sm2 O2 C39 178.9(19) 4_565 .
C28 Sm2 O2 C39 -21.6(19) . .
C28 Sm2 O2 C39 -156.8(18) 4_565 .
C31 Sm2 O2 C39 28.4(19) . .
C31 Sm2 O2 C39 153.2(18) 4_565 .
C29 Sm2 O2 C39 -13(2) . .
C29 Sm2 O2 C39 -165.0(17) 4_565 .
C30 Sm2 O2 C39 26(2) . .
C30 Sm2 O2 C39 156.1(17) 4_565 .
C24 Sm2 O2 C39 89.2(19) . 4_565
N2 Sm2 O2 C39 -178.9(19) . 4_565
N2 Sm2 O2 C39 -2.7(18) 4_565 4_565
C28 Sm2 O2 C39 156.8(18) . 4_565
C28 Sm2 O2 C39 21.6(19) 4_565 4_565
C31 Sm2 O2 C39 -153.2(18) . 4_565
C31 Sm2 O2 C39 -28.4(19) 4_565 4_565
C29 Sm2 O2 C39 165.0(17) . 4_565
C29 Sm2 O2 C39 13(2) 4_565 4_565
C30 Sm2 O2 C39 -156.1(17) . 4_565
C30 Sm2 O2 C39 -26(2) 4_565 4_565
C39 O2 C39 C40 1(4) 4_565 .
Sm2 O2 C39 C40 -179.7(16) . .
O2 C39 C40 C40 -1(2) . 4_565
