#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/43/7014310.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_7014310
loop_
_publ_author_name
'Zhang, X. W.'
'Maunder, Graham H.'
'Giessmann, Stefan'
'MacDonald, Robert'
'Ferguson, Michael J.'
'Bond, Andrew H.'
'Rogers, Robin D.'
'Sella, Andrea'
'Takats, Josef'
_publ_section_title
;
 Stable heteroleptic complexes of divalent lanthanides with bulky
 pyrazolylborate ligands--iodides, hydrocarbyls and
 triethylborohydrides.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              195
_journal_page_last               210
_journal_paper_doi               10.1039/c0dt00162g
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C32 H56 B I N6 O2 Sm, 0.5(C4 H10 O)'
_chemical_formula_sum            'C34 H61 B I N6 O2.5 Sm'
_chemical_formula_weight         881.95
_chemical_name_common
;hydro-(tris-3-t-butyl-5-methylpyrazolyl)borate samarium
iodide bis THF adduct
;
_chemical_name_systematic
;
?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/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                 98.350(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.609(3)
_cell_length_b                   12.869(2)
_cell_length_c                   15.323(3)
_cell_measurement_reflns_used    28
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.28
_cell_measurement_theta_min      21.07
_cell_volume                     4215.9(12)
_computing_cell_refinement       'Nicolet P3 software (Nicolet, 1980)'
_computing_data_collection       'Nicolet P3 software (Nicolet, 1980)'
_computing_data_reduction        'RDNIC (Howie. 1980)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Nicolet R3mV'
_diffrn_measurement_method       θ-2θ
_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  0.0332
_diffrn_reflns_av_sigmaI/netI    0.0409
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3981
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         2.69
_exptl_absorpt_coefficient_mu    2.160
_exptl_absorpt_correction_T_max  0.917
_exptl_absorpt_correction_T_min  0.733
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
'North, A.C.T.; Phillips, D.C.; Mathews, F.S. Acta Cryst. 1968. A24'
_exptl_crystal_colour            'blue black'
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1788
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.44
_refine_diff_density_max         0.733
_refine_diff_density_min         -1.048
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         3868
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0434
_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)+(0.0416P)²+22.8395P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0951
_refine_ls_wR_factor_ref         0.1014
_reflns_number_gt                3091
_reflns_number_total             3868
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            C0DT00162G.TXT
_cod_data_source_block           2-Sm
_cod_original_cell_volume        4215.9(13)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_original_formula_sum        'C34 H61 B I N6 O2.50 Sm'
_cod_database_code               7014310
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm Sm 0.238784(19) 0.0000 0.19154(2) 0.03507(13) Uani 1 2 d S . .
I I 0.26667(4) 0.0000 -0.00732(4) 0.0652(2) Uani 1 2 d S . .
N11 N 0.1716(2) 0.0991(4) 0.3592(3) 0.0395(10) Uani 1 1 d . . .
N12 N 0.1598(2) 0.1109(4) 0.2686(3) 0.0422(11) Uani 1 1 d . . .
N21 N 0.2717(3) 0.0000 0.4202(4) 0.0383(14) Uani 1 2 d S . .
N22 N 0.3060(3) 0.0000 0.3500(4) 0.0380(14) Uani 1 2 d S . .
B1 B 0.1987(4) 0.0000 0.4054(5) 0.0377(19) Uani 1 2 d S . .
H1 H 0.1857 0.0000 0.4641 0.045 Uiso 1 2 calc SR . .
O1 O 0.2866(2) 0.1899(3) 0.1961(3) 0.0565(11) Uani 1 1 d . . .
C13 C 0.1263(3) 0.1980(5) 0.2529(4) 0.0507(15) Uani 1 1 d . . .
C14 C 0.1184(3) 0.2433(5) 0.3318(4) 0.0628(18) Uani 1 1 d . . .
H14 H 0.0974 0.3051 0.3390 0.075 Uiso 1 1 calc R . .
C15 C 0.1467(3) 0.1816(5) 0.3971(4) 0.0548(16) Uani 1 1 d . . .
C16 C 0.1519(5) 0.1951(7) 0.4952(5) 0.101(3) Uani 1 1 d . . .
H16A H 0.1917 0.1696 0.5228 0.121 Uiso 1 1 calc R . .
H16B H 0.1191 0.1569 0.5168 0.121 Uiso 1 1 calc R . .
H16C H 0.1482 0.2675 0.5089 0.121 Uiso 1 1 calc R . .
C17 C 0.1000(3) 0.2310(6) 0.1607(4) 0.0624(18) Uani 1 1 d . . .
C18 C 0.1111(5) 0.3483(8) 0.1519(7) 0.124(4) Uani 1 1 d . . .
H18A H 0.1553 0.3620 0.1598 0.148 Uiso 1 1 calc R . .
H18B H 0.0924 0.3849 0.1960 0.148 Uiso 1 1 calc R . .
H18C H 0.0926 0.3713 0.0944 0.148 Uiso 1 1 calc R . .
C19 C 0.1295(4) 0.1744(8) 0.0908(4) 0.104(3) Uani 1 1 d . . .
H19A H 0.1228 0.1011 0.0959 0.124 Uiso 1 1 calc R . .
H19B H 0.1736 0.1885 0.0987 0.124 Uiso 1 1 calc R . .
H19C H 0.1109 0.1978 0.0335 0.124 Uiso 1 1 calc R . .
C20 C 0.0301(3) 0.2144(10) 0.1476(5) 0.114(4) Uani 1 1 d . . .
H20A H 0.0213 0.1418 0.1533 0.137 Uiso 1 1 calc R . .
H20B H 0.0125 0.2379 0.0898 0.137 Uiso 1 1 calc R . .
H20C H 0.0121 0.2530 0.1912 0.137 Uiso 1 1 calc R . .
C23 C 0.3660(4) 0.0000 0.3850(5) 0.0427(18) Uani 1 2 d S . .
C24 C 0.3708(4) 0.0000 0.4775(6) 0.055(2) Uani 1 2 d S . .
H24 H 0.4075 0.0000 0.5176 0.066 Uiso 1 2 calc SR . .
C25 C 0.3114(4) 0.0000 0.4967(5) 0.0443(19) Uani 1 2 d S . .
C26 C 0.2910(5) 0.0000 0.5870(6) 0.072(3) Uani 1 2 d S . .
H26A H 0.2611 0.0545 0.5901 0.087 Uiso 0.50 1 calc PR . .
H26B H 0.3267 0.0112 0.6311 0.087 Uiso 0.50 1 calc PR . .
H26C H 0.2723 -0.0657 0.5970 0.087 Uiso 0.50 1 calc PR . .
C27 C 0.4198(4) 0.0000 0.3325(6) 0.054(2) Uani 1 2 d S . .
C28 C 0.3986(4) 0.0000 0.2335(6) 0.070(3) Uani 1 2 d S . .
H28A H 0.4345 0.0000 0.2033 0.084 Uiso 1 2 calc SR . .
H28B H 0.3739 0.0609 0.2173 0.084 Uiso 0.50 1 calc PR . .
H28C H 0.3739 -0.0609 0.2173 0.084 Uiso 0.50 1 calc PR . .
C29 C 0.4604(4) 0.0967(7) 0.3569(5) 0.094(3) Uani 1 1 d . . .
H29A H 0.4359 0.1581 0.3421 0.112 Uiso 1 1 calc R . .
H29B H 0.4954 0.0962 0.3247 0.112 Uiso 1 1 calc R . .
H29C H 0.4753 0.0963 0.4190 0.112 Uiso 1 1 calc R . .
C31 C 0.3152(4) 0.2456(5) 0.1315(5) 0.072(2) Uani 1 1 d . . .
H31A H 0.2834 0.2740 0.0866 0.086 Uiso 1 1 calc R . .
H31B H 0.3419 0.1997 0.1032 0.086 Uiso 1 1 calc R . .
C32 C 0.3524(3) 0.3298(6) 0.1782(5) 0.075(2) Uani 1 1 d . . .
H32A H 0.3537 0.3901 0.1405 0.090 Uiso 1 1 calc R . .
H32B H 0.3948 0.3071 0.1987 0.090 Uiso 1 1 calc R . .
C33 C 0.3187(5) 0.3530(6) 0.2530(6) 0.092(3) Uani 1 1 d . . .
H33A H 0.2866 0.4050 0.2367 0.110 Uiso 1 1 calc R . .
H33B H 0.3472 0.3782 0.3033 0.110 Uiso 1 1 calc R . .
C34 C 0.2903(3) 0.2525(5) 0.2740(4) 0.0657(19) Uani 1 1 d . . .
H34A H 0.3161 0.2187 0.3229 0.079 Uiso 1 1 calc R . .
H34B H 0.2490 0.2636 0.2898 0.079 Uiso 1 1 calc R . .
O1S O 0.0000 0.0000 0.5000 0.172(5) Uiso 1 4 d S . .
C1S C -0.0014(13) -0.052(2) 0.4234(16) 0.172(5) Uiso 0.50 1 d P . .
H1SA H 0.0369 -0.0922 0.4272 0.206 Uiso 0.50 1 calc PR . .
H1SB H -0.0357 -0.1014 0.4195 0.206 Uiso 0.50 1 calc PR . .
C2S C -0.0075(10) 0.0000 0.3483(14) 0.172(5) Uiso 1 2 d S . .
H2SA H -0.0084 -0.0478 0.3000 0.206 Uiso 0.50 1 calc PR . .
H2SB H 0.0271 0.0467 0.3487 0.206 Uiso 0.50 1 calc PR . .
H2SC H -0.0458 0.0390 0.3416 0.206 Uiso 0.50 1 calc PR . .
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'
B B 0.0013 0.0007 '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'
I I -0.4742 1.8119 '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
N12 Sm N12 65.6(2) 6 . ?
N12 Sm N22 83.91(14) 6 . ?
N12 Sm N22 83.91(14) . . ?
N12 Sm O1 139.79(13) 6 . ?
N12 Sm O1 76.36(14) . . ?
N22 Sm O1 79.37(10) . . ?
N12 Sm O1 76.36(14) 6 6 ?
N12 Sm O1 139.79(13) . 6 ?
N22 Sm O1 79.37(10) . 6 ?
O1 Sm O1 134.47(19) . 6 ?
N12 Sm I 130.76(10) 6 . ?
N12 Sm I 130.76(10) . . ?
N22 Sm I 136.28(13) . . ?
O1 Sm I 84.17(8) . . ?
O1 Sm I 84.17(8) 6 . ?
C15 N11 N12 108.5(4) . . ?
C15 N11 B1 126.9(5) . . ?
N12 N11 B1 123.9(4) . . ?
C13 N12 N11 106.7(4) . . ?
C13 N12 Sm 138.0(4) . . ?
N11 N12 Sm 110.7(3) . . ?
C25 N21 N22 109.2(6) . . ?
C25 N21 B1 129.0(6) . . ?
N22 N21 B1 121.8(6) . . ?
C23 N22 N21 106.6(6) . . ?
C23 N22 Sm 138.2(5) . . ?
N21 N22 Sm 115.3(4) . . ?
N11 B1 N11 112.7(6) 6 . ?
N11 B1 N21 112.1(4) 6 . ?
N11 B1 N21 112.1(4) . . ?
C34 O1 C31 108.5(5) . . ?
C34 O1 Sm 121.0(3) . . ?
C31 O1 Sm 130.4(4) . . ?
N12 C13 C14 109.3(5) . . ?
N12 C13 C17 121.7(5) . . ?
C14 C13 C17 128.9(6) . . ?
C15 C14 C13 107.6(6) . . ?
C14 C15 N11 107.9(5) . . ?
C14 C15 C16 129.3(6) . . ?
N11 C15 C16 122.8(6) . . ?
C13 C17 C19 112.9(6) . . ?
C13 C17 C20 108.6(5) . . ?
C19 C17 C20 110.7(7) . . ?
C13 C17 C18 108.5(7) . . ?
C19 C17 C18 108.9(7) . . ?
C20 C17 C18 107.0(8) . . ?
N22 C23 C24 109.4(7) . . ?
N22 C23 C27 124.6(7) . . ?
C24 C23 C27 126.0(7) . . ?
C25 C24 C23 106.5(7) . . ?
N21 C25 C24 108.3(7) . . ?
N21 C25 C26 124.2(7) . . ?
C24 C25 C26 127.5(7) . . ?
C23 C27 C28 112.9(7) . . ?
C23 C27 C29 109.2(5) . . ?
C28 C27 C29 108.7(5) . . ?
C23 C27 C29 109.2(5) . 6 ?
C28 C27 C29 108.7(5) . 6 ?
C29 C27 C29 108.1(9) . 6 ?
O1 C31 C32 107.0(6) . . ?
C31 C32 C33 103.3(6) . . ?
C32 C33 C34 104.9(6) . . ?
O1 C34 C33 106.5(5) . . ?
C1S O1S C1S 120(2) . 2_556 ?
C2S C1S O1S 119(2) . . ?
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
Sm N12 2.632(4) 6 ?
Sm N12 2.632(4) . ?
Sm N22 2.642(6) . ?
Sm O1 2.651(4) . ?
Sm O1 2.651(4) 6 ?
Sm I 3.1908(9) . ?
N11 C15 1.359(7) . ?
N11 N12 1.383(6) . ?
N11 B1 1.532(6) . ?
N12 C13 1.337(7) . ?
N21 C25 1.348(9) . ?
N21 N22 1.392(8) . ?
N21 B1 1.562(11) . ?
N22 C23 1.329(9) . ?
B1 N11 1.532(6) 6 ?
O1 C34 1.431(7) . ?
O1 C31 1.433(7) . ?
C13 C14 1.375(8) . ?
C13 C17 1.505(8) . ?
C14 C15 1.352(9) . ?
C15 C16 1.501(9) . ?
C17 C19 1.510(10) . ?
C17 C20 1.510(9) . ?
C17 C18 1.537(12) . ?
C23 C24 1.405(11) . ?
C23 C27 1.507(11) . ?
C24 C25 1.358(12) . ?
C25 C26 1.511(11) . ?
C27 C28 1.521(12) . ?
C27 C29 1.537(9) . ?
C27 C29 1.537(9) 6 ?
C31 C32 1.471(10) . ?
C32 C33 1.476(10) . ?
C33 C34 1.486(10) . ?
O1S C1S 1.35(2) . ?
O1S C1S 1.35(2) 2_556 ?
C1S C2S 1.32(3) . ?
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
C15 N11 N12 C13 -2.0(6) . . . . ?
B1 N11 N12 C13 168.8(5) . . . . ?
C15 N11 N12 Sm 158.7(4) . . . . ?
B1 N11 N12 Sm -30.5(6) . . . . ?
N12 Sm N12 C13 -140.8(5) 6 . . . ?
N22 Sm N12 C13 133.1(6) . . . . ?
O1 Sm N12 C13 52.6(6) . . . . ?
O1 Sm N12 C13 -161.3(5) 6 . . . ?
I Sm N12 C13 -17.0(6) . . . . ?
N12 Sm N12 N11 67.5(3) 6 . . . ?
N22 Sm N12 N11 -18.5(3) . . . . ?
O1 Sm N12 N11 -99.0(3) . . . . ?
O1 Sm N12 N11 47.0(4) 6 . . . ?
I Sm N12 N11 -168.7(3) . . . . ?
C25 N21 N22 C23 0.000(1) . . . . ?
B1 N21 N22 C23 180.0 . . . . ?
C25 N21 N22 Sm 180.0 . . . . ?
B1 N21 N22 Sm 0.0 . . . . ?
N12 Sm N22 C23 146.98(10) 6 . . . ?
N12 Sm N22 C23 -146.98(10) . . . . ?
O1 Sm N22 C23 -69.76(10) . . . . ?
O1 Sm N22 C23 69.76(10) 6 . . . ?
I Sm N22 C23 0.0 . . . . ?
N12 Sm N22 N21 -33.02(10) 6 . . . ?
N12 Sm N22 N21 33.02(10) . . . . ?
O1 Sm N22 N21 110.24(10) . . . . ?
O1 Sm N22 N21 -110.24(10) 6 . . . ?
I Sm N22 N21 180.0 . . . . ?
C15 N11 B1 N11 129.4(6) . . . 6 ?
N12 N11 B1 N11 -39.6(8) . . . 6 ?
C15 N11 B1 N21 -103.0(7) . . . . ?
N12 N11 B1 N21 88.0(6) . . . . ?
C25 N21 B1 N11 -116.0(5) . . . 6 ?
N22 N21 B1 N11 64.0(5) . . . 6 ?
C25 N21 B1 N11 116.0(5) . . . . ?
N22 N21 B1 N11 -64.0(5) . . . . ?
N12 Sm O1 C34 25.2(6) 6 . . . ?
N12 Sm O1 C34 44.4(5) . . . . ?
N22 Sm O1 C34 -41.8(5) . . . . ?
O1 Sm O1 C34 -105.3(5) 6 . . . ?
I Sm O1 C34 178.8(5) . . . . ?
N12 Sm O1 C31 -158.9(5) 6 . . . ?
N12 Sm O1 C31 -139.7(6) . . . . ?
N22 Sm O1 C31 134.0(6) . . . . ?
O1 Sm O1 C31 70.6(6) 6 . . . ?
I Sm O1 C31 -5.3(5) . . . . ?
N11 N12 C13 C14 1.9(6) . . . . ?
Sm N12 C13 C14 -150.5(5) . . . . ?
N11 N12 C13 C17 -174.8(5) . . . . ?
Sm N12 C13 C17 32.8(9) . . . . ?
N12 C13 C14 C15 -1.1(8) . . . . ?
C17 C13 C14 C15 175.3(7) . . . . ?
C13 C14 C15 N11 -0.2(8) . . . . ?
C13 C14 C15 C16 -179.9(8) . . . . ?
N12 N11 C15 C14 1.3(7) . . . . ?
B1 N11 C15 C14 -169.1(6) . . . . ?
N12 N11 C15 C16 -178.9(7) . . . . ?
B1 N11 C15 C16 10.7(10) . . . . ?
N12 C13 C17 C19 -15.6(9) . . . . ?
C14 C13 C17 C19 168.4(8) . . . . ?
N12 C13 C17 C20 107.5(8) . . . . ?
C14 C13 C17 C20 -68.4(10) . . . . ?
N12 C13 C17 C18 -136.5(7) . . . . ?
C14 C13 C17 C18 47.6(10) . . . . ?
N21 N22 C23 C24 0.0 . . . . ?
Sm N22 C23 C24 180.000(1) . . . . ?
N21 N22 C23 C27 180.0 . . . . ?
Sm N22 C23 C27 0.000(1) . . . . ?
N22 C23 C24 C25 0.000(1) . . . . ?
C27 C23 C24 C25 180.000(1) . . . . ?
N22 N21 C25 C24 0.000(1) . . . . ?
B1 N21 C25 C24 180.000(1) . . . . ?
N22 N21 C25 C26 180.000(1) . . . . ?
B1 N21 C25 C26 0.000(2) . . . . ?
C23 C24 C25 N21 0.000(1) . . . . ?
C23 C24 C25 C26 180.000(1) . . . . ?
N22 C23 C27 C28 0.000(1) . . . . ?
C24 C23 C27 C28 180.000(1) . . . . ?
N22 C23 C27 C29 121.0(6) . . . . ?
C24 C23 C27 C29 -59.0(6) . . . . ?
N22 C23 C27 C29 -121.0(6) . . . 6 ?
C24 C23 C27 C29 59.0(6) . . . 6 ?
C34 O1 C31 C32 15.9(8) . . . . ?
Sm O1 C31 C32 -160.4(4) . . . . ?
O1 C31 C32 C33 -29.0(8) . . . . ?
C31 C32 C33 C34 30.8(9) . . . . ?
C31 O1 C34 C33 3.8(8) . . . . ?
Sm O1 C34 C33 -179.5(5) . . . . ?
C32 C33 C34 O1 -21.8(9) . . . . ?
C1S O1S C1S C2S 175(3) 2_556 . . . ?
