#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:56:35 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179162 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/23/4312305.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_4312305
loop_
_publ_author_name
'Marina González-Lorenzo'
'Carlos Platas-Iglesias'
'Fernando Avecilla'
'Carlos F. G. C. Geraldes'
'Daniel Imbert'
'Jean-Claude G. Bünzli'
'Andrés de Blas'
'Teresa Rodríguez-Blas'
_publ_section_title
;
 A Schiff-Base Bibracchial Lariat Ether Forming a Cryptand-like Cavity for
 Lanthanide Ions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6946
_journal_page_last               6954
_journal_paper_doi               10.1021/ic034024t
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C41 H50 Cl N4 O10 Sm'
_chemical_formula_weight         944.65
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.28
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.5413(2)
_cell_length_b                   14.3782(2)
_cell_length_c                   17.8293(2)
_cell_measurement_temperature    298(2)
_cell_volume                     4196.21(9)
_computing_cell_refinement       'Siemens SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0579
_diffrn_reflns_av_sigmaI/netI    0.0838
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            27258
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    1.524
_exptl_absorpt_correction_T_max  0.8037
_exptl_absorpt_correction_T_min  0.7503
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1932
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.544
_refine_diff_density_min         -0.697
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     544
_refine_ls_number_reflns         10364
_refine_ls_number_restraints     242
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.1134
_refine_ls_R_factor_gt           0.0550
_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)+(0.0305P)²+4.9816P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0940
_refine_ls_wR_factor_ref         0.1139
_reflns_number_gt                6330
_reflns_number_total             10364
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034024tsi20030113_062748_2.cif
_cod_data_source_block           compound5b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        4196.18(9)
_cod_database_code               4312305
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.910221(15) 0.790363(18) 0.171336(15) 0.04060(9) Uani 1 1 d . C .
Cl1 Cl 1.19380(11) 0.51986(14) 0.15482(10) 0.0821(5) Uani 1 1 d DU . .
N1 N 0.7528(2) 0.7767(3) 0.1680(2) 0.0458(10) Uani 1 1 d . . .
N2 N 0.8615(2) 0.6390(3) 0.0912(2) 0.0579(11) Uani 1 1 d DU . .
N3 N 1.0570(3) 0.8826(3) 0.1759(3) 0.0644(14) Uani 1 1 d . . .
N4 N 0.8887(3) 0.9656(3) 0.1923(3) 0.0530(11) Uani 1 1 d . . .
O1 O 1.0018(2) 0.7400(3) 0.0751(2) 0.0708(12) Uani 1 1 d . . .
O2 O 1.0367(2) 0.7153(3) 0.2569(2) 0.0608(10) Uani 1 1 d . . .
O3 O 0.8935(3) 0.6204(3) 0.2451(2) 0.0755(12) Uani 1 1 d . . .
O4 O 0.8851(2) 0.8088(3) 0.2897(2) 0.0533(9) Uani 1 1 d . . .
O5 O 0.8610(2) 0.8616(3) 0.0613(2) 0.0563(9) Uani 1 1 d . . .
O6A O 1.2266(13) 0.5945(12) 0.1200(15) 0.199(7) Uani 0.63(5) 1 d PDU A 1
O9A O 1.2414(12) 0.453(2) 0.1254(18) 0.189(9) Uani 0.63(5) 1 d PDU A 1
O6B O 1.189(4) 0.5991(17) 0.110(2) 0.174(11) Uani 0.37(5) 1 d PDU A 2
O9B O 1.230(2) 0.4341(14) 0.1472(17) 0.107(8) Uani 0.37(5) 1 d PDU A 2
O7 O 1.2150(4) 0.5350(4) 0.2321(2) 0.127(2) Uani 1 1 d DU A .
O8 O 1.1100(2) 0.5059(5) 0.1387(4) 0.145(2) Uani 1 1 d DU A .
C1 C 1.1210(4) 0.8379(5) 0.2322(5) 0.101(3) Uani 1 1 d . C .
H1A H 1.1738 0.8518 0.2173 0.122 Uiso 1 1 calc R . .
H1B H 1.1196 0.8675 0.2809 0.122 Uiso 1 1 calc R . .
C2 C 1.1164(4) 0.7386(6) 0.2429(5) 0.094(2) Uani 1 1 d . C .
H2A H 1.1284 0.7065 0.1979 0.112 Uiso 1 1 calc R . .
H2B H 1.1563 0.7195 0.2854 0.112 Uiso 1 1 calc R . .
C3 C 1.0340(4) 0.6264(5) 0.2930(4) 0.0738(18) Uani 1 1 d . C .
H3A H 1.0738 0.6245 0.3386 0.089 Uiso 1 1 calc R . .
H3B H 1.0473 0.5776 0.2592 0.089 Uiso 1 1 calc R . .
C4 C 0.9515(4) 0.6118(5) 0.3121(4) 0.0749(18) Uani 1 1 d . C .
H4A H 0.9477 0.5504 0.3339 0.090 Uiso 1 1 calc R . .
H4B H 0.9401 0.6575 0.3492 0.090 Uiso 1 1 calc R . .
C5 C 0.8800(5) 0.5368(5) 0.2011(4) 0.122(3) Uani 1 1 d DU C .
H5A H 0.8224 0.5208 0.1935 0.146 Uiso 1 1 calc R B 1
H5B H 0.9105 0.4856 0.2268 0.146 Uiso 1 1 calc R B 1
C6A C 0.9104(5) 0.5569(5) 0.1217(5) 0.076(3) Uani 0.576(7) 1 d PDU C 1
H6A1 H 0.9684 0.5709 0.1286 0.091 Uiso 0.576(7) 1 calc PR C 1
H6A2 H 0.9000 0.5040 0.0880 0.091 Uiso 0.576(7) 1 calc PR C 1
C10A C 0.8828(4) 0.6546(8) 0.0139(4) 0.079(3) Uani 0.576(7) 1 d PDU C 1
H10A H 0.8546 0.7092 -0.0086 0.095 Uiso 0.576(7) 1 calc PR C 1
H10B H 0.8662 0.6014 -0.0181 0.095 Uiso 0.576(7) 1 calc PR C 1
C11A C 0.7731(3) 0.6156(5) 0.0765(6) 0.069(3) Uani 0.576(7) 1 d PDU C 1
H11A H 0.7557 0.5946 0.1234 0.082 Uiso 0.576(7) 1 calc PR C 1
H11B H 0.7651 0.5646 0.0406 0.082 Uiso 0.576(7) 1 calc PR C 1
C6B C 0.8138(5) 0.5764(8) 0.1348(6) 0.067(3) Uani 0.424(7) 1 d PDU C 2
H6B1 H 0.7887 0.5265 0.1031 0.081 Uiso 0.424(7) 1 calc PR C 2
H6B2 H 0.7714 0.6107 0.1554 0.081 Uiso 0.424(7) 1 calc PR C 2
C10B C 0.9338(6) 0.5941(6) 0.0656(8) 0.076(4) Uani 0.424(7) 1 d PDU C 2
H10C H 0.9165 0.5416 0.0329 0.092 Uiso 0.424(7) 1 calc PR C 2
H10D H 0.9707 0.5714 0.1090 0.092 Uiso 0.424(7) 1 calc PR C 2
C11B C 0.8037(5) 0.6693(10) 0.0239(4) 0.063(4) Uani 0.424(7) 1 d PDU C 2
H11C H 0.7959 0.6185 -0.0122 0.075 Uiso 0.424(7) 1 calc PR C 2
H11D H 0.8278 0.7208 -0.0002 0.075 Uiso 0.424(7) 1 calc PR C 2
C7 C 1.0730(5) 0.8817(5) 0.0972(5) 0.110(3) Uani 1 1 d . C .
H7A H 1.0340 0.9230 0.0682 0.132 Uiso 1 1 calc R . .
H7B H 1.1269 0.9078 0.0962 0.132 Uiso 1 1 calc R . .
C8 C 1.0694(5) 0.7936(6) 0.0589(5) 0.107(3) Uani 1 1 d . C .
H8A H 1.0648 0.8038 0.0047 0.128 Uiso 1 1 calc R . .
H8B H 1.1196 0.7595 0.0748 0.128 Uiso 1 1 calc R . .
C9 C 0.9792(4) 0.6690(5) 0.0204(4) 0.092(2) Uani 1 1 d DU C .
H9A H 1.0075 0.6116 0.0362 0.110 Uiso 1 1 calc R D 1
H9B H 0.9938 0.6872 -0.0283 0.110 Uiso 1 1 calc R D 1
C12 C 0.7167(3) 0.7008(4) 0.0439(4) 0.0698(17) Uani 1 1 d DU . .
C13 C 0.6633(4) 0.6893(5) -0.0224(4) 0.0756(19) Uani 1 1 d . C .
H13 H 0.6742 0.6447 -0.0574 0.091 Uiso 1 1 calc R . .
C14 C 0.5950(4) 0.7423(6) -0.0372(4) 0.082(2) Uani 1 1 d . . .
H14 H 0.5584 0.7325 -0.0812 0.099 Uiso 1 1 calc R C .
C15 C 0.5804(5) 0.8096(5) 0.0124(5) 0.094(2) Uani 1 1 d . C .
H15 H 0.5344 0.8471 0.0020 0.113 Uiso 1 1 calc R . .
C16 C 0.6342(4) 0.8224(4) 0.0787(4) 0.0694(17) Uani 1 1 d . . .
H16 H 0.6248 0.8700 0.1117 0.083 Uiso 1 1 calc R C .
C17 C 0.7014(3) 0.7660(4) 0.0966(3) 0.0487(13) Uani 1 1 d . C .
C18 C 0.7144(3) 0.7824(3) 0.2261(3) 0.0482(12) Uani 1 1 d . C .
H18 H 0.6581 0.7748 0.2154 0.058 Uiso 1 1 calc R . .
C19 C 0.7450(3) 0.7984(3) 0.3041(3) 0.0465(12) Uani 1 1 d . . .
C20 C 0.6869(3) 0.8052(4) 0.3547(4) 0.0588(15) Uani 1 1 d . C .
H20 H 0.6318 0.7978 0.3360 0.071 Uiso 1 1 calc R . .
C21 C 0.7089(4) 0.8220(4) 0.4297(4) 0.0686(18) Uani 1 1 d . . .
H21 H 0.6693 0.8263 0.4617 0.082 Uiso 1 1 calc R C .
C22 C 0.7896(4) 0.8325(4) 0.4580(4) 0.0669(17) Uani 1 1 d . C .
H22 H 0.8048 0.8439 0.5094 0.080 Uiso 1 1 calc R . .
C23 C 0.8485(4) 0.8263(4) 0.4114(3) 0.0643(16) Uani 1 1 d . . .
H23 H 0.9031 0.8326 0.4322 0.077 Uiso 1 1 calc R C .
C24 C 0.8288(3) 0.8109(3) 0.3330(3) 0.0460(12) Uani 1 1 d . C .
C25 C 1.0557(4) 0.9836(4) 0.1961(4) 0.0728(19) Uani 1 1 d . C .
H25A H 1.0259 1.0174 0.1537 0.087 Uiso 1 1 calc R . .
H25B H 1.1113 1.0068 0.2038 0.087 Uiso 1 1 calc R . .
C26 C 1.0174(4) 1.0036(4) 0.2659(4) 0.0640(16) Uani 1 1 d . . .
C27 C 1.0626(4) 1.0328(5) 0.3343(4) 0.087(2) Uani 1 1 d . C .
H27 H 1.1193 1.0361 0.3389 0.104 Uiso 1 1 calc R . .
C28 C 1.0232(6) 1.0568(5) 0.3950(5) 0.104(3) Uani 1 1 d . . .
H28 H 1.0537 1.0745 0.4407 0.125 Uiso 1 1 calc R C .
C29 C 0.9413(5) 1.0545(5) 0.3882(4) 0.094(2) Uani 1 1 d . C .
H29 H 0.9155 1.0727 0.4288 0.113 Uiso 1 1 calc R . .
C30 C 0.8947(4) 1.0256(4) 0.3216(4) 0.076(2) Uani 1 1 d . . .
H30 H 0.8381 1.0234 0.3176 0.091 Uiso 1 1 calc R C .
C31 C 0.9337(4) 1.0001(4) 0.2612(3) 0.0579(15) Uani 1 1 d . C .
C32 C 0.8365(4) 1.0204(4) 0.1544(4) 0.0631(16) Uani 1 1 d . C .
H32 H 0.8262 1.0763 0.1774 0.076 Uiso 1 1 calc R . .
C33 C 0.7928(4) 1.0039(4) 0.0804(4) 0.0614(16) Uani 1 1 d . . .
C34 C 0.7365(4) 1.0720(5) 0.0494(5) 0.088(2) Uani 1 1 d . C .
H34 H 0.7254 1.1219 0.0795 0.105 Uiso 1 1 calc R . .
C35 C 0.6983(5) 1.0673(5) -0.0225(5) 0.100(3) Uani 1 1 d . . .
H35 H 0.6600 1.1121 -0.0413 0.120 Uiso 1 1 calc R C .
C36 C 0.7169(4) 0.9944(5) -0.0681(4) 0.085(2) Uani 1 1 d . C .
H36 H 0.6921 0.9917 -0.1183 0.102 Uiso 1 1 calc R . .
C37 C 0.7712(4) 0.9262(4) -0.0407(4) 0.0686(17) Uani 1 1 d . . .
H37 H 0.7827 0.8783 -0.0725 0.082 Uiso 1 1 calc R C .
C38 C 0.8101(3) 0.9278(4) 0.0355(3) 0.0549(14) Uani 1 1 d . C .
C1S C 0.3716(8) 0.7356(8) 0.3004(7) 0.176(5) Uiso 1 1 d . . .
H1S1 H 0.3381 0.7864 0.3127 0.265 Uiso 1 1 calc R . .
H1S2 H 0.3940 0.7039 0.3460 0.265 Uiso 1 1 calc R . .
H1S3 H 0.3390 0.6931 0.2672 0.265 Uiso 1 1 calc R . .
C2S C 0.4384(9) 0.7718(10) 0.2625(8) 0.180(5) Uiso 1 1 d . . .
H2S H 0.4785 0.7222 0.2595 0.216 Uiso 1 1 calc R . .
C3S C 0.4182(9) 0.8090(11) 0.1945(9) 0.244(8) Uiso 1 1 d . . .
H3S1 H 0.4596 0.8524 0.1850 0.366 Uiso 1 1 calc R . .
H3S2 H 0.3669 0.8407 0.1925 0.366 Uiso 1 1 calc R . .
H3S3 H 0.4134 0.7608 0.1569 0.366 Uiso 1 1 calc R . .
O1S O 0.4766(6) 0.8467(6) 0.3126(5) 0.185(3) Uiso 1 1 d . . .
H1S H 0.4725 0.8963 0.2896 0.277 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Sm1 O5 132.59(13) . . ?
O4 Sm1 O1 151.88(14) . . ?
O5 Sm1 O1 73.67(14) . . ?
O4 Sm1 N4 72.38(14) . . ?
O5 Sm1 N4 69.09(14) . . ?
O1 Sm1 N4 118.83(14) . . ?
O4 Sm1 N1 72.99(13) . . ?
O5 Sm1 N1 77.30(13) . . ?
O1 Sm1 N1 130.69(13) . . ?
N4 Sm1 N1 85.31(13) . . ?
O4 Sm1 O2 75.01(12) . . ?
O5 Sm1 O2 147.66(12) . . ?
O1 Sm1 O2 76.97(13) . . ?
N4 Sm1 O2 115.50(13) . . ?
N1 Sm1 O2 133.65(13) . . ?
O4 Sm1 N2 121.51(13) . . ?
O5 Sm1 N2 82.02(13) . . ?
O1 Sm1 N2 64.57(13) . . ?
N4 Sm1 N2 146.98(13) . . ?
N1 Sm1 N2 72.66(12) . . ?
O2 Sm1 N2 97.44(12) . . ?
O4 Sm1 N3 101.49(14) . . ?
O5 Sm1 N3 90.75(15) . . ?
O1 Sm1 N3 63.29(13) . . ?
N4 Sm1 N3 70.45(14) . . ?
N1 Sm1 N3 155.57(13) . . ?
O2 Sm1 N3 63.75(14) . . ?
N2 Sm1 N3 127.27(13) . . ?
O4 Sm1 O3 67.37(13) . . ?
O5 Sm1 O3 138.93(12) . . ?
O1 Sm1 O3 100.14(14) . . ?
N4 Sm1 O3 139.24(14) . . ?
N1 Sm1 O3 77.26(12) . . ?
O2 Sm1 O3 59.75(12) . . ?
N2 Sm1 O3 59.82(13) . . ?
N3 Sm1 O3 123.41(14) . . ?
O7 Cl1 O6A 105.3(13) . . ?
O7 Cl1 O6B 115(2) . . ?
O6A Cl1 O6B 26(2) . . ?
O7 Cl1 O9A 114.0(13) . . ?
O6A Cl1 O9A 95(2) . . ?
O6B Cl1 O9A 110(3) . . ?
O7 Cl1 O9B 100.7(12) . . ?
O6A Cl1 O9B 116(2) . . ?
O6B Cl1 O9B 131(3) . . ?
O9A Cl1 O9B 22(2) . . ?
O7 Cl1 O8 109.2(4) . . ?
O6A Cl1 O8 117.5(10) . . ?
O6B Cl1 O8 92(3) . . ?
O9A Cl1 O8 115.2(10) . . ?
O9B Cl1 O8 106.8(16) . . ?
C18 N1 C17 114.9(4) . . ?
C18 N1 Sm1 125.6(3) . . ?
C17 N1 Sm1 119.4(3) . . ?
C11A N2 C10B 131.4(7) . . ?
C11A N2 C11B 54.7(6) . . ?
C10B N2 C11B 109.4(7) . . ?
C11A N2 C6B 51.2(5) . . ?
C10B N2 C6B 114.1(6) . . ?
C11B N2 C6B 105.7(6) . . ?
C11A N2 C10A 103.2(5) . . ?
C10B N2 C10A 58.2(7) . . ?
C11B N2 C10A 54.5(4) . . ?
C6B N2 C10A 142.1(7) . . ?
C11A N2 C6A 110.8(5) . . ?
C10B N2 C6A 49.4(5) . . ?
C11B N2 C6A 141.2(7) . . ?
C6B N2 C6A 68.4(6) . . ?
C10A N2 C6A 105.6(6) . . ?
C11A N2 Sm1 119.6(4) . . ?
C10B N2 Sm1 109.0(5) . . ?
C11B N2 Sm1 107.6(6) . . ?
C6B N2 Sm1 110.8(6) . . ?
C10A N2 Sm1 106.3(4) . . ?
C6A N2 Sm1 110.2(4) . . ?
C7 N3 C1 115.5(6) . . ?
C7 N3 C25 104.5(5) . . ?
C1 N3 C25 106.7(5) . . ?
C7 N3 Sm1 104.3(4) . . ?
C1 N3 Sm1 110.4(4) . . ?
C25 N3 Sm1 115.5(3) . . ?
C32 N4 C31 117.8(5) . . ?
C32 N4 Sm1 128.2(4) . . ?
C31 N4 Sm1 113.4(3) . . ?
C8 O1 C9 112.7(5) . . ?
C8 O1 Sm1 122.9(4) . . ?
C9 O1 Sm1 122.8(3) . . ?
C2 O2 C3 112.3(5) . . ?
C2 O2 Sm1 118.9(4) . . ?
C3 O2 Sm1 123.4(3) . . ?
C4 O3 C5 114.7(5) . . ?
C4 O3 Sm1 111.6(3) . . ?
C5 O3 Sm1 119.4(4) . . ?
C24 O4 Sm1 144.9(3) . . ?
C38 O5 Sm1 140.1(3) . . ?
C2 C1 N3 117.9(6) . . ?
O2 C2 C1 109.0(6) . . ?
O2 C3 C4 108.7(5) . . ?
O3 C4 C3 109.2(5) . . ?
O3 C5 C6B 98.2(7) . . ?
O3 C5 C6A 106.8(6) . . ?
C6B C5 C6A 63.2(6) . . ?
N2 C6A C5 104.1(5) . . ?
N2 C10A C9 108.6(5) . . ?
N2 C11A C12 113.5(5) . . ?
N2 C6B C5 104.1(5) . . ?
N2 C10B C9 108.6(5) . . ?
N2 C11B C12 113.5(5) . . ?
C8 C7 N3 117.5(7) . . ?
O1 C8 C7 111.2(6) . . ?
O1 C9 C10A 107.7(5) . . ?
O1 C9 C10B 103.6(7) . . ?
C10A C9 C10B 53.9(6) . . ?
C17 C12 C13 120.5(5) . . ?
C17 C12 C11B 127.3(6) . . ?
C13 C12 C11B 105.2(5) . . ?
C17 C12 C11A 115.4(6) . . ?
C13 C12 C11A 119.2(6) . . ?
C11B C12 C11A 50.7(6) . . ?
C14 C13 C12 120.8(6) . . ?
C15 C14 C13 119.7(7) . . ?
C14 C15 C16 119.9(7) . . ?
C17 C16 C15 121.2(6) . . ?
C16 C17 C12 117.7(5) . . ?
C16 C17 N1 119.9(5) . . ?
C12 C17 N1 122.4(5) . . ?
N1 C18 C19 130.1(5) . . ?
C20 C19 C24 118.6(5) . . ?
C20 C19 C18 117.1(5) . . ?
C24 C19 C18 124.3(5) . . ?
C21 C20 C19 122.1(6) . . ?
C20 C21 C22 119.5(6) . . ?
C21 C22 C23 120.8(6) . . ?
C22 C23 C24 121.9(6) . . ?
O4 C24 C23 120.9(5) . . ?
O4 C24 C19 122.1(5) . . ?
C23 C24 C19 117.0(5) . . ?
N3 C25 C26 114.0(5) . . ?
C31 C26 C27 118.2(6) . . ?
C31 C26 C25 118.8(6) . . ?
C27 C26 C25 122.8(6) . . ?
C28 C27 C26 120.1(7) . . ?
C29 C28 C27 120.3(7) . . ?
C28 C29 C30 121.0(7) . . ?
C29 C30 C31 118.9(6) . . ?
C26 C31 C30 121.4(6) . . ?
C26 C31 N4 117.4(5) . . ?
C30 C31 N4 121.2(5) . . ?
N4 C32 C33 126.5(5) . . ?
C38 C33 C34 119.6(6) . . ?
C38 C33 C32 122.4(5) . . ?
C34 C33 C32 117.7(6) . . ?
C35 C34 C33 122.1(7) . . ?
C34 C35 C36 118.8(7) . . ?
C37 C36 C35 121.3(7) . . ?
C36 C37 C38 121.0(7) . . ?
O5 C38 C33 122.5(5) . . ?
O5 C38 C37 120.4(6) . . ?
C33 C38 C37 117.1(6) . . ?
C3S C2S C1S 117.1(14) . . ?
C3S C2S O1S 106.7(13) . . ?
C1S C2S O1S 105.3(11) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm1 O4 2.224(3) . ?
Sm1 O5 2.258(4) . ?
Sm1 O1 2.552(4) . ?
Sm1 N4 2.580(4) . ?
Sm1 N1 2.604(4) . ?
Sm1 O2 2.636(4) . ?
Sm1 N2 2.663(4) . ?
Sm1 N3 2.757(4) . ?
Sm1 O3 2.808(4) . ?
Cl1 O7 1.389(3) . ?
Cl1 O6A 1.389(3) . ?
Cl1 O6B 1.389(3) . ?
Cl1 O9A 1.389(3) . ?
Cl1 O9B 1.389(3) . ?
Cl1 O8 1.389(3) . ?
N1 C18 1.293(6) . ?
N1 C17 1.433(6) . ?
N2 C11A 1.488(4) . ?
N2 C10B 1.488(4) . ?
N2 C11B 1.488(4) . ?
N2 C6B 1.488(4) . ?
N2 C10A 1.488(4) . ?
N2 C6A 1.488(4) . ?
N3 C7 1.464(8) . ?
N3 C1 1.495(9) . ?
N3 C25 1.498(7) . ?
N4 C32 1.285(7) . ?
N4 C31 1.430(7) . ?
O1 C8 1.422(7) . ?
O1 C9 1.424(7) . ?
O2 C2 1.416(7) . ?
O2 C3 1.435(7) . ?
O3 C4 1.426(7) . ?
O3 C5 1.434(8) . ?
O4 C24 1.292(6) . ?
O5 C38 1.310(6) . ?
C1 C2 1.445(9) . ?
C3 C4 1.470(8) . ?
C5 C6B 1.596(5) . ?
C5 C6A 1.596(5) . ?
C10A C9 1.596(5) . ?
C11A C12 1.596(5) . ?
C10B C9 1.596(5) . ?
C11B C12 1.596(5) . ?
C7 C8 1.436(9) . ?
C12 C17 1.377(7) . ?
C12 C13 1.381(8) . ?
C13 C14 1.356(9) . ?
C14 C15 1.356(10) . ?
C15 C16 1.386(9) . ?
C16 C17 1.375(8) . ?
C18 C19 1.429(7) . ?
C19 C20 1.412(7) . ?
C19 C24 1.419(7) . ?
C20 C21 1.356(8) . ?
C21 C22 1.366(9) . ?
C22 C23 1.372(8) . ?
C23 C24 1.407(8) . ?
C25 C26 1.504(8) . ?
C26 C31 1.375(8) . ?
C26 C27 1.399(8) . ?
C27 C28 1.385(10) . ?
C28 C29 1.343(10) . ?
C29 C30 1.382(9) . ?
C30 C31 1.382(8) . ?
C32 C33 1.430(8) . ?
C33 C38 1.409(8) . ?
C33 C34 1.410(8) . ?
C34 C35 1.347(10) . ?
C35 C36 1.389(10) . ?
C36 C37 1.371(9) . ?
C37 C38 1.417(8) . ?
C1S C2S 1.471(14) . ?
C2S C3S 1.322(17) . ?
C2S O1S 1.482(14) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1S H1S O8 0.82 2.55 2.899(12) 107.4 2_655
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 Sm1 N1 C18 -1.0(4) . . . . ?
O5 Sm1 N1 C18 -143.6(4) . . . . ?
O1 Sm1 N1 C18 161.5(4) . . . . ?
N4 Sm1 N1 C18 -74.0(4) . . . . ?
O2 Sm1 N1 C18 47.3(4) . . . . ?
N2 Sm1 N1 C18 131.0(4) . . . . ?
N3 Sm1 N1 C18 -81.2(5) . . . . ?
O3 Sm1 N1 C18 68.9(4) . . . . ?
O4 Sm1 N1 C17 176.1(4) . . . . ?
O5 Sm1 N1 C17 33.5(3) . . . . ?
O1 Sm1 N1 C17 -21.4(4) . . . . ?
N4 Sm1 N1 C17 103.1(4) . . . . ?
O2 Sm1 N1 C17 -135.6(3) . . . . ?
N2 Sm1 N1 C17 -51.9(3) . . . . ?
N3 Sm1 N1 C17 95.9(5) . . . . ?
O3 Sm1 N1 C17 -114.0(4) . . . . ?
O4 Sm1 N2 C11A 59.4(5) . . . . ?
O5 Sm1 N2 C11A -76.3(5) . . . . ?
O1 Sm1 N2 C11A -151.9(5) . . . . ?
N4 Sm1 N2 C11A -47.5(6) . . . . ?
N1 Sm1 N2 C11A 2.9(5) . . . . ?
O2 Sm1 N2 C11A 136.4(5) . . . . ?
N3 Sm1 N2 C11A -161.1(5) . . . . ?
O3 Sm1 N2 C11A 88.0(5) . . . . ?
O4 Sm1 N2 C10B -123.2(5) . . . . ?
O5 Sm1 N2 C10B 101.1(5) . . . . ?
O1 Sm1 N2 C10B 25.4(5) . . . . ?
N4 Sm1 N2 C10B 129.8(5) . . . . ?
N1 Sm1 N2 C10B -179.8(5) . . . . ?
O2 Sm1 N2 C10B -46.3(5) . . . . ?
N3 Sm1 N2 C10B 16.3(6) . . . . ?
O3 Sm1 N2 C10B -94.7(5) . . . . ?
O4 Sm1 N2 C11B 118.3(4) . . . . ?
O5 Sm1 N2 C11B -17.4(4) . . . . ?
O1 Sm1 N2 C11B -93.1(4) . . . . ?
N4 Sm1 N2 C11B 11.3(5) . . . . ?
N1 Sm1 N2 C11B 61.7(4) . . . . ?
O2 Sm1 N2 C11B -164.8(4) . . . . ?
N3 Sm1 N2 C11B -102.2(4) . . . . ?
O3 Sm1 N2 C11B 146.8(4) . . . . ?
O4 Sm1 N2 C6B 3.2(5) . . . . ?
O5 Sm1 N2 C6B -132.5(4) . . . . ?
O1 Sm1 N2 C6B 151.8(5) . . . . ?
N4 Sm1 N2 C6B -103.8(5) . . . . ?
N1 Sm1 N2 C6B -53.4(4) . . . . ?
O2 Sm1 N2 C6B 80.1(4) . . . . ?
N3 Sm1 N2 C6B 142.7(4) . . . . ?
O3 Sm1 N2 C6B 31.7(4) . . . . ?
O4 Sm1 N2 C10A 175.5(4) . . . . ?
O5 Sm1 N2 C10A 39.8(4) . . . . ?
O1 Sm1 N2 C10A -35.9(4) . . . . ?
N4 Sm1 N2 C10A 68.5(5) . . . . ?
N1 Sm1 N2 C10A 118.9(4) . . . . ?
O2 Sm1 N2 C10A -107.6(4) . . . . ?
N3 Sm1 N2 C10A -45.0(4) . . . . ?
O3 Sm1 N2 C10A -156.0(4) . . . . ?
O4 Sm1 N2 C6A -70.6(4) . . . . ?
O5 Sm1 N2 C6A 153.7(4) . . . . ?
O1 Sm1 N2 C6A 78.1(4) . . . . ?
N4 Sm1 N2 C6A -177.5(4) . . . . ?
N1 Sm1 N2 C6A -127.1(4) . . . . ?
O2 Sm1 N2 C6A 6.4(4) . . . . ?
N3 Sm1 N2 C6A 68.9(5) . . . . ?
O3 Sm1 N2 C6A -42.1(4) . . . . ?
O4 Sm1 N3 C7 -174.2(4) . . . . ?
O5 Sm1 N3 C7 -40.3(4) . . . . ?
O1 Sm1 N3 C7 31.0(4) . . . . ?
N4 Sm1 N3 C7 -107.7(5) . . . . ?
N1 Sm1 N3 C7 -100.1(5) . . . . ?
O2 Sm1 N3 C7 119.1(4) . . . . ?
N2 Sm1 N3 C7 40.3(5) . . . . ?
O3 Sm1 N3 C7 115.5(4) . . . . ?
O4 Sm1 N3 C1 61.1(4) . . . . ?
O5 Sm1 N3 C1 -165.0(4) . . . . ?
O1 Sm1 N3 C1 -93.8(4) . . . . ?
N4 Sm1 N3 C1 127.5(5) . . . . ?
N1 Sm1 N3 C1 135.2(5) . . . . ?
O2 Sm1 N3 C1 -5.7(4) . . . . ?
N2 Sm1 N3 C1 -84.5(5) . . . . ?
O3 Sm1 N3 C1 -9.3(5) . . . . ?
O4 Sm1 N3 C25 -60.1(4) . . . . ?
O5 Sm1 N3 C25 73.8(4) . . . . ?
O1 Sm1 N3 C25 145.0(5) . . . . ?
N4 Sm1 N3 C25 6.3(4) . . . . ?
N1 Sm1 N3 C25 14.0(7) . . . . ?
O2 Sm1 N3 C25 -126.9(5) . . . . ?
N2 Sm1 N3 C25 154.3(4) . . . . ?
O3 Sm1 N3 C25 -130.5(4) . . . . ?
O4 Sm1 N4 C32 -123.1(5) . . . . ?
O5 Sm1 N4 C32 28.7(5) . . . . ?
O1 Sm1 N4 C32 85.0(5) . . . . ?
N1 Sm1 N4 C32 -49.5(5) . . . . ?
O2 Sm1 N4 C32 173.8(5) . . . . ?
N2 Sm1 N4 C32 -1.9(6) . . . . ?
N3 Sm1 N4 C32 127.3(5) . . . . ?
O3 Sm1 N4 C32 -113.8(5) . . . . ?
O4 Sm1 N4 C31 47.6(4) . . . . ?
O5 Sm1 N4 C31 -160.6(4) . . . . ?
O1 Sm1 N4 C31 -104.3(4) . . . . ?
N1 Sm1 N4 C31 121.2(4) . . . . ?
O2 Sm1 N4 C31 -15.6(4) . . . . ?
N2 Sm1 N4 C31 168.7(3) . . . . ?
N3 Sm1 N4 C31 -62.0(4) . . . . ?
O3 Sm1 N4 C31 56.9(4) . . . . ?
O4 Sm1 O1 C8 -76.6(6) . . . . ?
O5 Sm1 O1 C8 84.8(6) . . . . ?
N4 Sm1 O1 C8 30.6(6) . . . . ?
N1 Sm1 O1 C8 141.2(5) . . . . ?
O2 Sm1 O1 C8 -81.5(6) . . . . ?
N2 Sm1 O1 C8 173.6(6) . . . . ?
N3 Sm1 O1 C8 -14.6(6) . . . . ?
O3 Sm1 O1 C8 -137.0(6) . . . . ?
O4 Sm1 O1 C9 118.8(5) . . . . ?
O5 Sm1 O1 C9 -79.8(5) . . . . ?
N4 Sm1 O1 C9 -133.9(5) . . . . ?
N1 Sm1 O1 C9 -23.4(6) . . . . ?
O2 Sm1 O1 C9 113.9(5) . . . . ?
N2 Sm1 O1 C9 9.0(5) . . . . ?
N3 Sm1 O1 C9 -179.1(6) . . . . ?
O3 Sm1 O1 C9 58.5(5) . . . . ?
O4 Sm1 O2 C2 -132.4(5) . . . . ?
O5 Sm1 O2 C2 20.1(5) . . . . ?
O1 Sm1 O2 C2 45.3(4) . . . . ?
N4 Sm1 O2 C2 -70.7(5) . . . . ?
N1 Sm1 O2 C2 -180.0(4) . . . . ?
N2 Sm1 O2 C2 106.9(5) . . . . ?
N3 Sm1 O2 C2 -21.1(4) . . . . ?
O3 Sm1 O2 C2 155.4(5) . . . . ?
O4 Sm1 O2 C3 75.7(4) . . . . ?
O5 Sm1 O2 C3 -131.8(4) . . . . ?
O1 Sm1 O2 C3 -106.6(4) . . . . ?
N4 Sm1 O2 C3 137.4(4) . . . . ?
N1 Sm1 O2 C3 28.1(4) . . . . ?
N2 Sm1 O2 C3 -45.0(4) . . . . ?
N3 Sm1 O2 C3 -173.1(4) . . . . ?
O3 Sm1 O2 C3 3.5(4) . . . . ?
O4 Sm1 O3 C4 -58.5(4) . . . . ?
O5 Sm1 O3 C4 171.9(4) . . . . ?
O1 Sm1 O3 C4 95.1(4) . . . . ?
N4 Sm1 O3 C4 -68.2(4) . . . . ?
N1 Sm1 O3 C4 -135.2(4) . . . . ?
O2 Sm1 O3 C4 26.8(4) . . . . ?
N2 Sm1 O3 C4 147.6(4) . . . . ?
N3 Sm1 O3 C4 30.5(4) . . . . ?
O4 Sm1 O3 C5 163.7(5) . . . . ?
O5 Sm1 O3 C5 34.1(6) . . . . ?
O1 Sm1 O3 C5 -42.6(5) . . . . ?
N4 Sm1 O3 C5 154.1(5) . . . . ?
N1 Sm1 O3 C5 87.0(5) . . . . ?
O2 Sm1 O3 C5 -111.0(5) . . . . ?
N2 Sm1 O3 C5 9.9(5) . . . . ?
N3 Sm1 O3 C5 -107.2(5) . . . . ?
O5 Sm1 O4 C24 54.5(6) . . . . ?
O1 Sm1 O4 C24 -150.1(5) . . . . ?
N4 Sm1 O4 C24 91.3(6) . . . . ?
N1 Sm1 O4 C24 0.9(5) . . . . ?
O2 Sm1 O4 C24 -145.2(6) . . . . ?
N2 Sm1 O4 C24 -55.6(6) . . . . ?
N3 Sm1 O4 C24 156.3(5) . . . . ?
O3 Sm1 O4 C24 -82.1(6) . . . . ?
O4 Sm1 O5 C38 1.1(6) . . . . ?
O1 Sm1 O5 C38 -167.1(5) . . . . ?
N4 Sm1 O5 C38 -36.6(5) . . . . ?
N1 Sm1 O5 C38 53.2(5) . . . . ?
O2 Sm1 O5 C38 -141.6(5) . . . . ?
N2 Sm1 O5 C38 127.1(5) . . . . ?
N3 Sm1 O5 C38 -105.3(5) . . . . ?
O3 Sm1 O5 C38 106.1(5) . . . . ?
C7 N3 C1 C2 -85.5(8) . . . . ?
C25 N3 C1 C2 158.9(7) . . . . ?
Sm1 N3 C1 C2 32.6(8) . . . . ?
C3 O2 C2 C1 -160.1(6) . . . . ?
Sm1 O2 C2 C1 45.1(8) . . . . ?
N3 C1 C2 O2 -51.6(10) . . . . ?
C2 O2 C3 C4 174.5(6) . . . . ?
Sm1 O2 C3 C4 -31.9(6) . . . . ?
C5 O3 C4 C3 85.5(7) . . . . ?
Sm1 O3 C4 C3 -54.4(6) . . . . ?
O2 C3 C4 O3 56.1(7) . . . . ?
C4 O3 C5 C6B 179.8(5) . . . . ?
Sm1 O3 C5 C6B -43.7(6) . . . . ?
C4 O3 C5 C6A -115.8(6) . . . . ?
Sm1 O3 C5 C6A 20.7(7) . . . . ?
C11A N2 C6A C5 -64.0(8) . . . . ?
C10B N2 C6A C5 168.7(12) . . . . ?
C11B N2 C6A C5 -122.9(9) . . . . ?
C6B N2 C6A C5 -34.6(7) . . . . ?
C10A N2 C6A C5 -175.0(6) . . . . ?
Sm1 N2 C6A C5 70.6(6) . . . . ?
O3 C5 C6A N2 -57.3(8) . . . . ?
C6B C5 C6A N2 33.5(6) . . . . ?
C11A N2 C10A C9 -173.5(7) . . . . ?
C10B N2 C10A C9 -42.7(7) . . . . ?
C11B N2 C10A C9 160.2(12) . . . . ?
C6B N2 C10A C9 -131.9(9) . . . . ?
C6A N2 C10A C9 -57.2(9) . . . . ?
Sm1 N2 C10A C9 59.9(7) . . . . ?
C10B N2 C11A C12 -126.6(9) . . . . ?
C11B N2 C11A C12 -41.4(7) . . . . ?
C6B N2 C11A C12 144.0(12) . . . . ?
C10A N2 C11A C12 -67.6(9) . . . . ?
C6A N2 C11A C12 179.8(7) . . . . ?
Sm1 N2 C11A C12 50.0(9) . . . . ?
C11A N2 C6B C5 178.5(13) . . . . ?
C10B N2 C6B C5 53.8(11) . . . . ?
C11B N2 C6B C5 174.0(8) . . . . ?
C10A N2 C6B C5 122.4(10) . . . . ?
C6A N2 C6B C5 34.6(7) . . . . ?
Sm1 N2 C6B C5 -69.7(8) . . . . ?
O3 C5 C6B N2 71.3(9) . . . . ?
C6A C5 C6B N2 -33.5(6) . . . . ?
C11A N2 C10B C9 121.8(9) . . . . ?
C11B N2 C10B C9 62.3(11) . . . . ?
C6B N2 C10B C9 -179.6(7) . . . . ?
C10A N2 C10B C9 42.7(6) . . . . ?
C6A N2 C10B C9 -155.9(14) . . . . ?
Sm1 N2 C10B C9 -55.1(9) . . . . ?
C11A N2 C11B C12 41.4(7) . . . . ?
C10B N2 C11B C12 169.0(8) . . . . ?
C6B N2 C11B C12 45.7(12) . . . . ?
C10A N2 C11B C12 -170.5(14) . . . . ?
C6A N2 C11B C12 120.6(9) . . . . ?
Sm1 N2 C11B C12 -72.7(9) . . . . ?
C1 N3 C7 C8 69.4(9) . . . . ?
C25 N3 C7 C8 -173.7(7) . . . . ?
Sm1 N3 C7 C8 -52.1(8) . . . . ?
C9 O1 C8 C7 159.8(7) . . . . ?
Sm1 O1 C8 C7 -6.1(10) . . . . ?
N3 C7 C8 O1 42.2(11) . . . . ?
C8 O1 C9 C10A -148.1(7) . . . . ?
Sm1 O1 C9 C10A 17.9(8) . . . . ?
C8 O1 C9 C10B 155.9(6) . . . . ?
Sm1 O1 C9 C10B -38.1(6) . . . . ?
N2 C10A C9 O1 -52.5(9) . . . . ?
N2 C10A C9 C10B 41.7(6) . . . . ?
N2 C10B C9 O1 60.5(10) . . . . ?
N2 C10B C9 C10A -41.7(6) . . . . ?
N2 C11B C12 C17 53.7(13) . . . . ?
N2 C11B C12 C13 -156.1(9) . . . . ?
N2 C11B C12 C11A -40.5(7) . . . . ?
N2 C11A C12 C17 -78.0(8) . . . . ?
N2 C11A C12 C13 126.5(7) . . . . ?
N2 C11A C12 C11B 40.5(7) . . . . ?
C17 C12 C13 C14 0.4(10) . . . . ?
C11B C12 C13 C14 -152.2(8) . . . . ?
C11A C12 C13 C14 154.7(7) . . . . ?
C12 C13 C14 C15 2.3(11) . . . . ?
C13 C14 C15 C16 -1.5(12) . . . . ?
C14 C15 C16 C17 -2.0(11) . . . . ?
C15 C16 C17 C12 4.6(9) . . . . ?
C15 C16 C17 N1 -175.6(6) . . . . ?
C13 C12 C17 C16 -3.8(9) . . . . ?
C11B C12 C17 C16 142.3(7) . . . . ?
C11A C12 C17 C16 -159.0(5) . . . . ?
C13 C12 C17 N1 176.5(5) . . . . ?
C11B C12 C17 N1 -37.4(10) . . . . ?
C11A C12 C17 N1 21.3(7) . . . . ?
C18 N1 C17 C16 47.2(7) . . . . ?
Sm1 N1 C17 C16 -130.3(5) . . . . ?
C18 N1 C17 C12 -133.2(6) . . . . ?
Sm1 N1 C17 C12 49.4(6) . . . . ?
C17 N1 C18 C19 -176.0(5) . . . . ?
Sm1 N1 C18 C19 1.2(8) . . . . ?
N1 C18 C19 C20 177.2(5) . . . . ?
N1 C18 C19 C24 -0.7(9) . . . . ?
C24 C19 C20 C21 -0.8(8) . . . . ?
C18 C19 C20 C21 -178.8(5) . . . . ?
C19 C20 C21 C22 -0.3(9) . . . . ?
C20 C21 C22 C23 0.1(9) . . . . ?
C21 C22 C23 C24 1.2(9) . . . . ?
Sm1 O4 C24 C23 179.7(4) . . . . ?
Sm1 O4 C24 C19 -0.7(9) . . . . ?
C22 C23 C24 O4 177.4(5) . . . . ?
C22 C23 C24 C19 -2.2(8) . . . . ?
C20 C19 C24 O4 -177.6(5) . . . . ?
C18 C19 C24 O4 0.2(8) . . . . ?
C20 C19 C24 C23 2.0(7) . . . . ?
C18 C19 C24 C23 179.8(5) . . . . ?
C7 N3 C25 C26 163.7(6) . . . . ?
C1 N3 C25 C26 -73.4(6) . . . . ?
Sm1 N3 C25 C26 49.7(6) . . . . ?
N3 C25 C26 C31 -75.8(7) . . . . ?
N3 C25 C26 C27 109.4(7) . . . . ?
C31 C26 C27 C28 0.4(10) . . . . ?
C25 C26 C27 C28 175.2(7) . . . . ?
C26 C27 C28 C29 -1.8(12) . . . . ?
C27 C28 C29 C30 2.1(13) . . . . ?
C28 C29 C30 C31 -1.0(12) . . . . ?
C27 C26 C31 C30 0.7(9) . . . . ?
C25 C26 C31 C30 -174.3(6) . . . . ?
C27 C26 C31 N4 -176.9(6) . . . . ?
C25 C26 C31 N4 8.1(8) . . . . ?
C29 C30 C31 C26 -0.4(10) . . . . ?
C29 C30 C31 N4 177.1(6) . . . . ?
C32 N4 C31 C26 -119.7(6) . . . . ?
Sm1 N4 C31 C26 68.6(6) . . . . ?
C32 N4 C31 C30 62.7(8) . . . . ?
Sm1 N4 C31 C30 -109.0(5) . . . . ?
C31 N4 C32 C33 172.0(6) . . . . ?
Sm1 N4 C32 C33 -17.7(9) . . . . ?
N4 C32 C33 C38 -8.2(10) . . . . ?
N4 C32 C33 C34 178.4(6) . . . . ?
C38 C33 C34 C35 -0.1(11) . . . . ?
C32 C33 C34 C35 173.4(7) . . . . ?
C33 C34 C35 C36 -2.0(12) . . . . ?
C34 C35 C36 C37 2.0(12) . . . . ?
C35 C36 C37 C38 0.2(10) . . . . ?
Sm1 O5 C38 C33 27.9(8) . . . . ?
Sm1 O5 C38 C37 -153.5(4) . . . . ?
C34 C33 C38 O5 -179.1(6) . . . . ?
C32 C33 C38 O5 7.6(9) . . . . ?
C34 C33 C38 C37 2.3(8) . . . . ?
C32 C33 C38 C37 -171.0(6) . . . . ?
C36 C37 C38 O5 179.0(5) . . . . ?
C36 C37 C38 C33 -2.3(9) . . . . ?
