#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:33:25 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179116 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/78/4307861.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_4307861
loop_
_publ_author_name
'Andrea Sella'
'Sarah E. Brown'
'Jonathan W. Steed'
'Derek A. Tocher'
_publ_section_title
;
Synthesis and Solid-State Structures of Pyrazolylmethane Complexes of the
Rare Earths
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1856
_journal_page_last               1864
_journal_paper_doi               10.1021/ic062370f
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C24 H38 Cl3 N6 O2 Sm'
_chemical_formula_weight         699.30
_chemical_name_common
'samarium(tris(3,5-dimethylpyrazolyl)methanetrichloride tetrahydrofuranate'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 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            4
_cell_length_a                   10.5541(16)
_cell_length_b                   13.335(2)
_cell_length_c                   21.004(3)
_cell_measurement_temperature    150(2)
_cell_volume                     2956.1(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker SMART APEX diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_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  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0236
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            26218
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.81
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.289
_exptl_absorpt_correction_T_max  0.7400
_exptl_absorpt_correction_T_min  0.4257
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'pale blue'
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1412
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.787
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.102
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.439(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         7102
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0308
_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)+(0.0447P)²+5.6913P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0760
_refine_ls_wR_factor_ref         0.0765
_reflns_number_gt                6936
_reflns_number_total             7102
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic062370fsi20061212_110210_2.cif
_cod_data_source_block           str0054-1d-a
_cod_original_cell_volume        2956.0(8)
_cod_database_code               4307861
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'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
Sm1 Sm 0.224845(17) 1.017867(13) 0.096749(8) 0.02136(5) Uani 1 1 d . . .
Cl1 Cl 0.21230(10) 0.97042(7) -0.02749(4) 0.02840(18) Uani 1 1 d . . .
Cl2 Cl 0.43839(11) 1.10591(9) 0.13116(6) 0.0425(3) Uani 1 1 d . . .
Cl3 Cl 0.02247(11) 1.09711(9) 0.15171(5) 0.0369(2) Uani 1 1 d . . .
N1 N 0.3712(3) 0.8633(2) 0.09319(17) 0.0228(6) Uani 1 1 d . . .
N2 N 0.3468(3) 0.7757(2) 0.12465(16) 0.0227(6) Uani 1 1 d . . .
N3 N 0.0869(3) 0.8593(2) 0.10381(17) 0.0229(6) Uani 1 1 d . . .
N4 N 0.1212(3) 0.7734(2) 0.13509(15) 0.0222(6) Uani 1 1 d . . .
N5 N 0.2460(3) 0.9393(2) 0.20793(14) 0.0246(7) Uani 1 1 d . . .
N6 N 0.2504(3) 0.8388(2) 0.21908(14) 0.0231(7) Uani 1 1 d . . .
O1 O 0.2121(4) 1.1840(2) 0.04344(16) 0.0447(9) Uani 1 1 d . . .
C1 C 0.2412(4) 0.7675(3) 0.16786(17) 0.0217(7) Uani 1 1 d . . .
H1A H 0.2459 0.6993 0.1875 0.026 Uiso 1 1 calc R . .
C2 C 0.5382(4) 0.9262(3) 0.0214(2) 0.0322(9) Uani 1 1 d . . .
H2A H 0.4867 0.9873 0.0232 0.048 Uiso 1 1 calc R . .
H2B H 0.5438 0.9030 -0.0228 0.048 Uiso 1 1 calc R . .
H2C H 0.6235 0.9405 0.0375 0.048 Uiso 1 1 calc R . .
C3 C 0.4783(4) 0.8466(3) 0.06142(19) 0.0259(8) Uani 1 1 d . . .
C4 C 0.5215(4) 0.7491(3) 0.0717(2) 0.0281(8) Uani 1 1 d . . .
H4A H 0.5952 0.7192 0.0540 0.034 Uiso 1 1 calc R . .
C5 C 0.4375(4) 0.7050(3) 0.11217(19) 0.0268(8) Uani 1 1 d . . .
C6 C 0.4332(5) 0.6012(3) 0.1393(2) 0.0354(10) Uani 1 1 d . . .
H6A H 0.5069 0.5631 0.1243 0.053 Uiso 1 1 calc R . .
H6B H 0.3553 0.5677 0.1254 0.053 Uiso 1 1 calc R . .
H6C H 0.4347 0.6048 0.1859 0.053 Uiso 1 1 calc R . .
C7 C -0.0991(4) 0.9155(4) 0.0421(2) 0.0326(9) Uani 1 1 d . . .
H7A H -0.0494 0.9774 0.0393 0.049 Uiso 1 1 calc R . .
H7B H -0.1799 0.9294 0.0634 0.049 Uiso 1 1 calc R . .
H7C H -0.1152 0.8896 -0.0008 0.049 Uiso 1 1 calc R . .
C8 C -0.0268(4) 0.8392(3) 0.07966(18) 0.0242(8) Uani 1 1 d . . .
C9 C -0.0642(4) 0.7410(3) 0.0951(2) 0.0272(7) Uani 1 1 d . . .
H9A H -0.1412 0.7093 0.0833 0.033 Uiso 1 1 calc R . .
C10 C 0.0313(4) 0.7002(3) 0.13015(19) 0.0244(8) Uani 1 1 d . . .
C11 C 0.0452(4) 0.5985(3) 0.1597(2) 0.0338(9) Uani 1 1 d . . .
H11A H -0.0301 0.5582 0.1502 0.051 Uiso 1 1 calc R . .
H11B H 0.0542 0.6056 0.2059 0.051 Uiso 1 1 calc R . .
H11C H 0.1204 0.5653 0.1423 0.051 Uiso 1 1 calc R . .
C12 C 0.2647(5) 1.0931(3) 0.2741(2) 0.0367(9) Uani 1 1 d . . .
H12A H 0.2521 1.1259 0.2328 0.055 Uiso 1 1 calc R . .
H12B H 0.3475 1.1120 0.2914 0.055 Uiso 1 1 calc R . .
H12C H 0.1978 1.1142 0.3035 0.055 Uiso 1 1 calc R . .
C13 C 0.2594(4) 0.9823(3) 0.26564(17) 0.0287(8) Uani 1 1 d . . .
C14 C 0.2724(4) 0.9078(3) 0.31237(18) 0.0313(8) Uani 1 1 d . . .
H14A H 0.2836 0.9187 0.3567 0.038 Uiso 1 1 calc R . .
C15 C 0.2660(4) 0.8172(3) 0.28268(17) 0.0269(7) Uani 1 1 d . . .
C16 C 0.2763(5) 0.7129(3) 0.3074(2) 0.0372(9) Uani 1 1 d . . .
H16A H 0.2875 0.7146 0.3537 0.056 Uiso 1 1 calc R . .
H16B H 0.3493 0.6797 0.2877 0.056 Uiso 1 1 calc R . .
H16C H 0.1989 0.6758 0.2970 0.056 Uiso 1 1 calc R . .
C17 C 0.3035(13) 1.2085(5) -0.0060(4) 0.120(5) Uani 1 1 d . . .
H17A H 0.2695 1.1914 -0.0486 0.144 Uiso 1 1 calc R . .
H17B H 0.3837 1.1714 0.0006 0.144 Uiso 1 1 calc R . .
C18 C 0.3241(19) 1.3170(6) -0.0003(6) 0.221(11) Uani 1 1 d . . .
H18A H 0.4076 1.3299 0.0195 0.265 Uiso 1 1 calc R . .
H18B H 0.3236 1.3481 -0.0431 0.265 Uiso 1 1 calc R . .
C19 C 0.2341(11) 1.3563(5) 0.0347(5) 0.107(4) Uani 1 1 d . . .
H19A H 0.1718 1.3907 0.0070 0.128 Uiso 1 1 calc R . .
H19B H 0.2708 1.4066 0.0641 0.128 Uiso 1 1 calc R . .
C20 C 0.1685(7) 1.2755(4) 0.0725(4) 0.0664(18) Uani 1 1 d . . .
H20A H 0.1931 1.2785 0.1180 0.080 Uiso 1 1 calc R . .
H20B H 0.0753 1.2818 0.0692 0.080 Uiso 1 1 calc R . .
O2 O 0.2543(3) 0.4230(3) 0.20076(17) 0.0480(9) Uani 1 1 d . . .
C21 C 0.3714(5) 0.3697(4) 0.2047(3) 0.0472(12) Uani 1 1 d . . .
H21A H 0.4356 0.4008 0.1766 0.057 Uiso 1 1 calc R . .
H21B H 0.3596 0.2990 0.1916 0.057 Uiso 1 1 calc R . .
C22 C 0.4128(5) 0.3751(6) 0.2727(3) 0.0575(16) Uani 1 1 d . . .
H22A H 0.4766 0.4287 0.2788 0.069 Uiso 1 1 calc R . .
H22B H 0.4494 0.3105 0.2868 0.069 Uiso 1 1 calc R . .
C23 C 0.2913(6) 0.3987(5) 0.3091(3) 0.0555(14) Uani 1 1 d . . .
H23A H 0.2747 0.3473 0.3420 0.067 Uiso 1 1 calc R . .
H23B H 0.2968 0.4652 0.3299 0.067 Uiso 1 1 calc R . .
C24 C 0.1896(5) 0.3980(5) 0.2595(3) 0.0508(13) Uani 1 1 d . . .
H24A H 0.1496 0.3311 0.2566 0.061 Uiso 1 1 calc R . .
H24B H 0.1235 0.4483 0.2694 0.061 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
O1 Sm1 N5 141.02(11) . . ?
O1 Sm1 N3 136.72(12) . . ?
N5 Sm1 N3 70.23(11) . . ?
O1 Sm1 N1 137.08(12) . . ?
N5 Sm1 N1 69.40(11) . . ?
N3 Sm1 N1 71.54(9) . . ?
O1 Sm1 Cl2 76.90(11) . . ?
N5 Sm1 Cl2 81.85(8) . . ?
N3 Sm1 Cl2 146.37(8) . . ?
N1 Sm1 Cl2 81.49(7) . . ?
O1 Sm1 Cl3 78.29(10) . . ?
N5 Sm1 Cl3 80.60(8) . . ?
N3 Sm1 Cl3 81.15(8) . . ?
N1 Sm1 Cl3 144.63(8) . . ?
Cl2 Sm1 Cl3 113.05(4) . . ?
O1 Sm1 Cl1 76.70(8) . . ?
N5 Sm1 Cl1 142.25(8) . . ?
N3 Sm1 Cl1 80.48(8) . . ?
N1 Sm1 Cl1 79.23(8) . . ?
Cl2 Sm1 Cl1 114.34(4) . . ?
Cl3 Sm1 Cl1 118.51(3) . . ?
C3 N1 N2 105.0(3) . . ?
C3 N1 Sm1 131.1(3) . . ?
N2 N1 Sm1 123.8(2) . . ?
N1 N2 C5 111.4(3) . . ?
N1 N2 C1 121.0(3) . . ?
C5 N2 C1 127.5(3) . . ?
C8 N3 N4 104.7(3) . . ?
C8 N3 Sm1 130.9(3) . . ?
N4 N3 Sm1 124.4(2) . . ?
C10 N4 N3 112.2(3) . . ?
C10 N4 C1 127.4(3) . . ?
N3 N4 C1 120.4(3) . . ?
C13 N5 N6 105.1(3) . . ?
C13 N5 Sm1 130.8(3) . . ?
N6 N5 Sm1 124.1(2) . . ?
N5 N6 C15 112.1(3) . . ?
N5 N6 C1 121.3(3) . . ?
C15 N6 C1 126.5(3) . . ?
C20 O1 C17 108.9(4) . . ?
C20 O1 Sm1 125.5(3) . . ?
C17 O1 Sm1 119.1(4) . . ?
N2 C1 N6 111.6(3) . . ?
N2 C1 N4 112.0(3) . . ?
N6 C1 N4 112.3(3) . . ?
N1 C3 C4 110.9(4) . . ?
N1 C3 C2 121.5(4) . . ?
C4 C3 C2 127.7(4) . . ?
C5 C4 C3 106.6(4) . . ?
C4 C5 N2 106.1(4) . . ?
C4 C5 C6 131.0(4) . . ?
N2 C5 C6 122.9(4) . . ?
N3 C8 C9 110.7(3) . . ?
N3 C8 C7 121.6(4) . . ?
C9 C8 C7 127.7(4) . . ?
C10 C9 C8 106.8(3) . . ?
C9 C10 N4 105.6(3) . . ?
C9 C10 C11 131.2(4) . . ?
N4 C10 C11 123.2(4) . . ?
N5 C13 C14 109.8(4) . . ?
N5 C13 C12 122.1(4) . . ?
C14 C13 C12 128.0(4) . . ?
C15 C14 C13 107.6(3) . . ?
C14 C15 N6 105.3(3) . . ?
C14 C15 C16 131.8(4) . . ?
N6 C15 C16 122.9(4) . . ?
O1 C17 C18 105.1(6) . . ?
C19 C18 C17 109.4(9) . . ?
C18 C19 C20 110.1(6) . . ?
O1 C20 C19 103.6(6) . . ?
C21 O2 C24 104.1(4) . . ?
O2 C21 C22 106.5(5) . . ?
C21 C22 C23 104.0(5) . . ?
C24 C23 C22 104.7(5) . . ?
O2 C24 C23 104.7(4) . . ?
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 O1 2.486(3) . ?
Sm1 N5 2.569(3) . ?
Sm1 N3 2.572(3) . ?
Sm1 N1 2.576(3) . ?
Sm1 Cl2 2.6420(12) . ?
Sm1 Cl3 2.6479(10) . ?
Sm1 Cl1 2.6884(10) . ?
N1 C3 1.332(5) . ?
N1 N2 1.366(4) . ?
N2 C5 1.369(5) . ?
N2 C1 1.441(5) . ?
N3 C8 1.329(5) . ?
N3 N4 1.369(4) . ?
N4 C10 1.365(5) . ?
N4 C1 1.443(5) . ?
N5 C13 1.348(5) . ?
N5 N6 1.362(5) . ?
N6 C15 1.377(4) . ?
N6 C1 1.439(4) . ?
O1 C20 1.440(7) . ?
O1 C17 1.455(9) . ?
C2 C3 1.495(6) . ?
C3 C4 1.394(6) . ?
C4 C5 1.362(6) . ?
C5 C6 1.498(6) . ?
C7 C8 1.496(6) . ?
C8 C9 1.405(6) . ?
C9 C10 1.362(6) . ?
C10 C11 1.498(6) . ?
C12 C13 1.489(6) . ?
C13 C14 1.402(6) . ?
C14 C15 1.362(6) . ?
C15 C16 1.488(6) . ?
C17 C18 1.468(9) . ?
C18 C19 1.311(15) . ?
C19 C20 1.506(10) . ?
O2 C21 1.428(6) . ?
O2 C24 1.449(6) . ?
C21 C22 1.495(8) . ?
C22 C23 1.526(8) . ?
C23 C24 1.495(9) . ?
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
O1 Sm1 N1 C3 4.1(4) . . . . ?
N5 Sm1 N1 C3 -140.6(4) . . . . ?
N3 Sm1 N1 C3 144.2(4) . . . . ?
Cl2 Sm1 N1 C3 -56.1(3) . . . . ?
Cl3 Sm1 N1 C3 -174.4(3) . . . . ?
Cl1 Sm1 N1 C3 60.8(3) . . . . ?
O1 Sm1 N1 N2 -173.2(3) . . . . ?
N5 Sm1 N1 N2 42.2(3) . . . . ?
N3 Sm1 N1 N2 -33.0(3) . . . . ?
Cl2 Sm1 N1 N2 126.7(3) . . . . ?
Cl3 Sm1 N1 N2 8.4(4) . . . . ?
Cl1 Sm1 N1 N2 -116.4(3) . . . . ?
C3 N1 N2 C5 -0.4(4) . . . . ?
Sm1 N1 N2 C5 177.4(3) . . . . ?
C3 N1 N2 C1 175.9(3) . . . . ?
Sm1 N1 N2 C1 -6.3(5) . . . . ?
O1 Sm1 N3 C8 -2.9(4) . . . . ?
N5 Sm1 N3 C8 142.5(4) . . . . ?
N1 Sm1 N3 C8 -143.4(4) . . . . ?
Cl2 Sm1 N3 C8 178.2(3) . . . . ?
Cl3 Sm1 N3 C8 59.4(3) . . . . ?
Cl1 Sm1 N3 C8 -61.7(3) . . . . ?
O1 Sm1 N3 N4 176.3(3) . . . . ?
N5 Sm1 N3 N4 -38.3(3) . . . . ?
N1 Sm1 N3 N4 35.8(3) . . . . ?
Cl2 Sm1 N3 N4 -2.7(4) . . . . ?
Cl3 Sm1 N3 N4 -121.4(3) . . . . ?
Cl1 Sm1 N3 N4 117.5(3) . . . . ?
C8 N3 N4 C10 0.6(4) . . . . ?
Sm1 N3 N4 C10 -178.7(3) . . . . ?
C8 N3 N4 C1 -179.8(3) . . . . ?
Sm1 N3 N4 C1 0.8(5) . . . . ?
O1 Sm1 N5 C13 -2.4(4) . . . . ?
N3 Sm1 N5 C13 -144.2(3) . . . . ?
N1 Sm1 N5 C13 138.8(3) . . . . ?
Cl2 Sm1 N5 C13 54.8(3) . . . . ?
Cl3 Sm1 N5 C13 -60.3(3) . . . . ?
Cl1 Sm1 N5 C13 174.5(3) . . . . ?
O1 Sm1 N5 N6 -179.8(3) . . . . ?
N3 Sm1 N5 N6 38.4(3) . . . . ?
N1 Sm1 N5 N6 -38.6(3) . . . . ?
Cl2 Sm1 N5 N6 -122.6(3) . . . . ?
Cl3 Sm1 N5 N6 122.3(3) . . . . ?
Cl1 Sm1 N5 N6 -2.9(3) . . . . ?
C13 N5 N6 C15 0.1(4) . . . . ?
Sm1 N5 N6 C15 178.1(2) . . . . ?
C13 N5 N6 C1 -178.9(3) . . . . ?
Sm1 N5 N6 C1 -1.0(4) . . . . ?
N5 Sm1 O1 C20 -24.9(6) . . . . ?
N3 Sm1 O1 C20 97.0(5) . . . . ?
N1 Sm1 O1 C20 -145.4(5) . . . . ?
Cl2 Sm1 O1 C20 -83.6(5) . . . . ?
Cl3 Sm1 O1 C20 33.7(5) . . . . ?
Cl1 Sm1 O1 C20 157.1(5) . . . . ?
N5 Sm1 O1 C17 123.7(6) . . . . ?
N3 Sm1 O1 C17 -114.4(6) . . . . ?
N1 Sm1 O1 C17 3.2(6) . . . . ?
Cl2 Sm1 O1 C17 65.0(6) . . . . ?
Cl3 Sm1 O1 C17 -177.7(6) . . . . ?
Cl1 Sm1 O1 C17 -54.3(6) . . . . ?
N1 N2 C1 N6 -59.4(4) . . . . ?
C5 N2 C1 N6 116.3(4) . . . . ?
N1 N2 C1 N4 67.5(4) . . . . ?
C5 N2 C1 N4 -116.8(4) . . . . ?
N5 N6 C1 N2 64.0(4) . . . . ?
C15 N6 C1 N2 -115.0(4) . . . . ?
N5 N6 C1 N4 -62.7(4) . . . . ?
C15 N6 C1 N4 118.4(4) . . . . ?
C10 N4 C1 N2 115.5(4) . . . . ?
N3 N4 C1 N2 -64.0(4) . . . . ?
C10 N4 C1 N6 -118.0(4) . . . . ?
N3 N4 C1 N6 62.5(4) . . . . ?
N2 N1 C3 C4 0.7(4) . . . . ?
Sm1 N1 C3 C4 -176.9(3) . . . . ?
N2 N1 C3 C2 -179.0(4) . . . . ?
Sm1 N1 C3 C2 3.4(6) . . . . ?
N1 C3 C4 C5 -0.7(5) . . . . ?
C2 C3 C4 C5 179.0(4) . . . . ?
C3 C4 C5 N2 0.4(5) . . . . ?
C3 C4 C5 C6 179.0(4) . . . . ?
N1 N2 C5 C4 0.0(5) . . . . ?
C1 N2 C5 C4 -176.0(4) . . . . ?
N1 N2 C5 C6 -178.7(4) . . . . ?
C1 N2 C5 C6 5.3(6) . . . . ?
N4 N3 C8 C9 -0.4(4) . . . . ?
Sm1 N3 C8 C9 178.9(3) . . . . ?
N4 N3 C8 C7 179.1(4) . . . . ?
Sm1 N3 C8 C7 -1.6(6) . . . . ?
N3 C8 C9 C10 0.1(5) . . . . ?
C7 C8 C9 C10 -179.5(4) . . . . ?
C8 C9 C10 N4 0.3(4) . . . . ?
C8 C9 C10 C11 180.0(4) . . . . ?
N3 N4 C10 C9 -0.6(5) . . . . ?
C1 N4 C10 C9 179.9(4) . . . . ?
N3 N4 C10 C11 179.7(4) . . . . ?
C1 N4 C10 C11 0.2(6) . . . . ?
N6 N5 C13 C14 0.2(4) . . . . ?
Sm1 N5 C13 C14 -177.6(3) . . . . ?
N6 N5 C13 C12 177.6(4) . . . . ?
Sm1 N5 C13 C12 -0.1(6) . . . . ?
N5 C13 C14 C15 -0.4(5) . . . . ?
C12 C13 C14 C15 -177.7(4) . . . . ?
C13 C14 C15 N6 0.4(5) . . . . ?
C13 C14 C15 C16 178.6(5) . . . . ?
N5 N6 C15 C14 -0.4(5) . . . . ?
C1 N6 C15 C14 178.6(4) . . . . ?
N5 N6 C15 C16 -178.7(4) . . . . ?
C1 N6 C15 C16 0.3(6) . . . . ?
C20 O1 C17 C18 6.5(13) . . . . ?
Sm1 O1 C17 C18 -146.9(10) . . . . ?
O1 C17 C18 C19 -15.2(18) . . . . ?
C17 C18 C19 C20 17.8(19) . . . . ?
C17 O1 C20 C19 3.1(10) . . . . ?
Sm1 O1 C20 C19 154.3(6) . . . . ?
C18 C19 C20 O1 -13.1(14) . . . . ?
C24 O2 C21 C22 -37.9(6) . . . . ?
O2 C21 C22 C23 20.7(7) . . . . ?
C21 C22 C23 C24 3.6(7) . . . . ?
C21 O2 C24 C23 39.9(6) . . . . ?
C22 C23 C24 O2 -26.3(6) . . . . ?
