#------------------------------------------------------------------------------
#$Date: 2016-03-23 14:46:10 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179305 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/02/4320299.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_4320299
loop_
_publ_author_name
'Anna C. Hillier'
'XingWang Zhang'
'Graham H. Maunder'
'Sung Ying Liu'
'Todd A. Eberspacher'
'Mathew V. Metz'
'Robert McDonald'
'Ângela Domingos'
'Noémia Marques'
'Victor W. Day'
'Andrea Sella'
'Josef Takats'
_publ_contact_author_address
; Department of Chemistry
   University of Alberta
   Edmonton Alberta T6G 2G2
   Canada
;
_publ_contact_author_email       joe.takats@ualberta.ca
_publ_contact_author_fax         1(780)4928231
_publ_contact_author_name        'Dr Josef Takats'
_publ_contact_author_phone       1(780)4924944
_publ_section_title
;
 Synthesis and Structural Comparison of a Series of Divalent Ln(TpR,R')2
 (Ln = Sm, Eu, Yb) and Trivalent Sm(TpMe2)2X (X = F, Cl, I, BPh4)
 Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5106
_journal_page_last               5116
_journal_paper_doi               10.1021/ic010325w
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C54 H44 B2 N12 Sm'
_chemical_formula_weight         1032.98
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'manual editing of SHELXL template'
_cell_angle_alpha                103.539(10)
_cell_angle_beta                 112.828(14)
_cell_angle_gamma                63.242(13)
_cell_formula_units_Z            1
_cell_length_a                   11.295(2)
_cell_length_b                   11.8129(13)
_cell_length_c                   10.8513(15)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      12.10
_cell_measurement_theta_min      7.01
_cell_volume                     1188.4(3)
_computing_cell_refinement       'Enraf-Nonius CAD4/PC'
_computing_data_collection       'Enraf-Nonius CAD4/PC'
_computing_data_reduction        XCAD4
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_diffrn_measurement_method       'θ-2θ 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  0.0184
_diffrn_reflns_av_sigmaI/netI    0.0374
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4357
_diffrn_reflns_theta_full        24.94
_diffrn_reflns_theta_max         24.94
_diffrn_reflns_theta_min         2.14
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  '7200 s'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.287
_exptl_absorpt_correction_T_max  0.8263
_exptl_absorpt_correction_T_min  0.7559
_exptl_absorpt_correction_type   integration
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.727
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         4139
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0289
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0388P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0657
_refine_ls_wR_factor_ref         0.0684
_reflns_number_gt                3900
_reflns_number_total             4139
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010325w_05.cif
_cod_data_source_block           tak9211
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               4320299
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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 0.0000 0.0000 0.0000 0.04077(9) Uani 1 2 d S . .
N11 N -0.1005(3) 0.0700(2) 0.2829(2) 0.0499(6) Uani 1 1 d . . .
N12 N 0.0127(2) 0.0619(2) 0.2563(2) 0.0454(6) Uani 1 1 d . . .
N21 N -0.1715(3) -0.1057(2) 0.1244(2) 0.0468(6) Uani 1 1 d . . .
N22 N -0.0967(2) -0.1516(2) 0.0373(2) 0.0459(6) Uani 1 1 d . . .
N31 N -0.3144(2) 0.1263(2) 0.0731(3) 0.0490(6) Uani 1 1 d . . .
N32 N -0.2676(2) 0.1552(2) -0.0093(2) 0.0449(6) Uani 1 1 d . . .
C13 C 0.0848(3) 0.1133(3) 0.3669(3) 0.0473(7) Uani 1 1 d . . .
C14 C 0.0171(4) 0.1536(4) 0.4627(4) 0.0727(11) Uani 1 1 d . . .
H14 H 0.0445 0.1923 0.5478 0.087 Uiso 1 1 calc R . .
C15 C -0.0976(4) 0.1246(4) 0.4057(3) 0.0715(11) Uani 1 1 d . . .
H15 H -0.1632 0.1403 0.4460 0.086 Uiso 1 1 calc R . .
C1A C 0.2136(3) 0.1240(3) 0.3785(3) 0.0498(7) Uani 1 1 d . . .
C1B C 0.2845(4) 0.0638(3) 0.2868(4) 0.0623(9) Uani 1 1 d . . .
H1B H 0.2510 0.0129 0.2153 0.075 Uiso 1 1 calc R . .
C1C C 0.4034(4) 0.0773(4) 0.2987(4) 0.0790(11) Uani 1 1 d . . .
H1C H 0.4483 0.0367 0.2349 0.095 Uiso 1 1 calc R . .
C1D C 0.4557(5) 0.1504(5) 0.4042(5) 0.0880(13) Uani 1 1 d . . .
H1D H 0.5361 0.1596 0.4127 0.106 Uiso 1 1 calc R . .
C1E C 0.3883(5) 0.2095(5) 0.4966(5) 0.0967(15) Uani 1 1 d . . .
H1E H 0.4235 0.2588 0.5690 0.116 Uiso 1 1 calc R . .
C1F C 0.2688(4) 0.1970(4) 0.4837(4) 0.0751(11) Uani 1 1 d . . .
H1F H 0.2240 0.2388 0.5475 0.090 Uiso 1 1 calc R . .
C23 C -0.0981(3) -0.2670(3) -0.0115(3) 0.0457(7) Uani 1 1 d . . .
C24 C -0.1729(4) -0.2943(3) 0.0450(4) 0.0615(9) Uani 1 1 d . . .
H24 H -0.1894 -0.3677 0.0287 0.074 Uiso 1 1 calc R . .
C25 C -0.2169(4) -0.1914(3) 0.1291(4) 0.0595(8) Uani 1 1 d . . .
H25 H -0.2698 -0.1818 0.1815 0.071 Uiso 1 1 calc R . .
C2A C -0.0309(3) -0.3438(3) -0.1121(3) 0.0460(7) Uani 1 1 d . . .
C2B C 0.0853(3) -0.3369(3) -0.1174(4) 0.0577(8) Uani 1 1 d . . .
H2B H 0.1253 -0.2854 -0.0531 0.069 Uiso 1 1 calc R . .
C2C C 0.1437(4) -0.4051(4) -0.2167(4) 0.0733(10) Uani 1 1 d . . .
H2C H 0.2212 -0.3979 -0.2196 0.088 Uiso 1 1 calc R . .
C2D C 0.0883(5) -0.4829(4) -0.3101(4) 0.0828(12) Uani 1 1 d . . .
H2D H 0.1277 -0.5292 -0.3767 0.099 Uiso 1 1 calc R . .
C2E C -0.0261(5) -0.4922(4) -0.3048(4) 0.0855(13) Uani 1 1 d . . .
H2E H -0.0636 -0.5460 -0.3679 0.103 Uiso 1 1 calc R . .
C2F C -0.0868(4) -0.4233(3) -0.2077(4) 0.0663(9) Uani 1 1 d . . .
H2F H -0.1651 -0.4300 -0.2063 0.080 Uiso 1 1 calc R . .
C33 C -0.3774(3) 0.2496(3) -0.0813(3) 0.0479(7) Uani 1 1 d . . .
C34 C -0.4948(3) 0.2804(4) -0.0448(4) 0.0686(10) Uani 1 1 d . . .
H34 H -0.5844 0.3420 -0.0792 0.082 Uiso 1 1 calc R . .
C35 C -0.4506(3) 0.2016(4) 0.0514(4) 0.0659(10) Uani 1 1 d . . .
H35 H -0.5060 0.2000 0.0954 0.079 Uiso 1 1 calc R . .
C3A C -0.3660(3) 0.3123(3) -0.1749(3) 0.0501(7) Uani 1 1 d . . .
C3B C -0.2663(4) 0.2536(4) -0.2395(3) 0.0610(9) Uani 1 1 d . . .
H3B H -0.2047 0.1692 -0.2261 0.073 Uiso 1 1 calc R . .
C3C C -0.2574(5) 0.3190(5) -0.3238(4) 0.0788(11) Uani 1 1 d . . .
H3C H -0.1879 0.2785 -0.3641 0.095 Uiso 1 1 calc R . .
C3D C -0.3487(5) 0.4418(5) -0.3488(4) 0.0821(12) Uani 1 1 d . . .
H3D H -0.3429 0.4845 -0.4069 0.098 Uiso 1 1 calc R . .
C3E C -0.4487(5) 0.5011(4) -0.2875(5) 0.0867(13) Uani 1 1 d . . .
H3E H -0.5116 0.5848 -0.3039 0.104 Uiso 1 1 calc R . .
C3F C -0.4570(4) 0.4379(4) -0.2012(4) 0.0726(10) Uani 1 1 d . . .
H3F H -0.5253 0.4802 -0.1596 0.087 Uiso 1 1 calc R . .
B B -0.2201(4) 0.0323(4) 0.1848(4) 0.0522(9) Uani 1 1 d . . .
H1 H -0.2788 0.0404 0.2360 0.063 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'
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'
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
N22 Sm N22 180.0 . 2 ?
N22 Sm N12 78.26(8) . . ?
N22 Sm N12 101.74(8) 2 . ?
N22 Sm N12 101.74(8) . 2 ?
N22 Sm N12 78.26(8) 2 2 ?
N12 Sm N12 180.00(11) . 2 ?
N22 Sm N32 76.07(8) . . ?
N22 Sm N32 103.93(8) 2 . ?
N12 Sm N32 75.27(7) . . ?
N12 Sm N32 104.73(7) 2 . ?
N22 Sm N32 103.93(8) . 2 ?
N22 Sm N32 76.07(8) 2 2 ?
N12 Sm N32 104.73(7) . 2 ?
N12 Sm N32 75.27(7) 2 2 ?
N32 Sm N32 180.00(10) . 2 ?
C15 N11 N12 109.7(3) . . ?
C15 N11 B 123.8(3) . . ?
N12 N11 B 126.4(2) . . ?
C13 N12 N11 106.1(2) . . ?
C13 N12 Sm 137.7(2) . . ?
N11 N12 Sm 114.57(16) . . ?
C25 N21 N22 109.6(2) . . ?
C25 N21 B 125.0(3) . . ?
N22 N21 B 124.4(2) . . ?
C23 N22 N21 106.2(2) . . ?
C23 N22 Sm 137.06(19) . . ?
N21 N22 Sm 116.72(17) . . ?
C35 N31 N32 109.3(3) . . ?
C35 N31 B 125.5(3) . . ?
N32 N31 B 124.8(2) . . ?
C33 N32 N31 106.6(2) . . ?
C33 N32 Sm 138.40(19) . . ?
N31 N32 Sm 114.65(17) . . ?
N12 C13 C14 109.4(3) . . ?
N12 C13 C1A 123.2(3) . . ?
C14 C13 C1A 127.4(3) . . ?
C15 C14 C13 105.7(3) . . ?
N11 C15 C14 109.0(3) . . ?
C1F C1A C1B 116.8(3) . . ?
C1F C1A C13 120.4(3) . . ?
C1B C1A C13 122.8(3) . . ?
C1C C1B C1A 121.6(3) . . ?
C1D C1C C1B 120.2(4) . . ?
C1E C1D C1C 119.1(4) . . ?
C1D C1E C1F 120.6(4) . . ?
C1E C1F C1A 121.6(4) . . ?
N22 C23 C24 109.8(3) . . ?
N22 C23 C2A 121.6(3) . . ?
C24 C23 C2A 128.6(3) . . ?
C25 C24 C23 105.6(3) . . ?
N21 C25 C24 108.9(3) . . ?
C2B C2A C2F 118.2(3) . . ?
C2B C2A C23 121.7(3) . . ?
C2F C2A C23 120.1(3) . . ?
C2A C2B C2C 121.1(3) . . ?
C2D C2C C2B 120.3(4) . . ?
C2C C2D C2E 119.2(4) . . ?
C2D C2E C2F 121.1(4) . . ?
C2E C2F C2A 120.0(4) . . ?
N32 C33 C34 109.3(3) . . ?
N32 C33 C3A 122.8(3) . . ?
C34 C33 C3A 127.7(3) . . ?
C35 C34 C33 105.6(3) . . ?
N31 C35 C34 109.1(3) . . ?
C3B C3A C3F 116.9(3) . . ?
C3B C3A C33 123.3(3) . . ?
C3F C3A C33 119.8(3) . . ?
C3C C3B C3A 120.9(4) . . ?
C3D C3C C3B 121.1(4) . . ?
C3E C3D C3C 119.0(4) . . ?
C3D C3E C3F 120.4(4) . . ?
C3E C3F C3A 121.7(4) . . ?
N11 B N21 114.3(3) . . ?
N11 B N31 110.9(3) . . ?
N21 B N31 110.9(3) . . ?
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 N22 2.648(2) . ?
Sm N22 2.648(2) 2 ?
Sm N12 2.669(2) . ?
Sm N12 2.669(2) 2 ?
Sm N32 2.714(2) . ?
Sm N32 2.714(2) 2 ?
N11 C15 1.332(4) . ?
N11 N12 1.375(3) . ?
N11 B 1.537(4) . ?
N12 C13 1.347(4) . ?
N21 C25 1.342(4) . ?
N21 N22 1.366(3) . ?
N21 B 1.537(4) . ?
N22 C23 1.346(4) . ?
N31 C35 1.341(4) . ?
N31 N32 1.366(3) . ?
N31 B 1.549(5) . ?
N32 C33 1.343(4) . ?
C13 C14 1.397(5) . ?
C13 C1A 1.471(5) . ?
C14 C15 1.362(5) . ?
C1A C1F 1.382(5) . ?
C1A C1B 1.382(5) . ?
C1B C1C 1.376(5) . ?
C1C C1D 1.371(6) . ?
C1D C1E 1.363(7) . ?
C1E C1F 1.373(6) . ?
C23 C24 1.392(5) . ?
C23 C2A 1.466(4) . ?
C24 C25 1.359(5) . ?
C2A C2B 1.375(5) . ?
C2A C2F 1.388(4) . ?
C2B C2C 1.382(5) . ?
C2C C2D 1.361(6) . ?
C2D C2E 1.369(6) . ?
C2E C2F 1.378(6) . ?
C33 C34 1.398(4) . ?
C33 C3A 1.461(5) . ?
C34 C35 1.356(5) . ?
C3A C3B 1.387(5) . ?
C3A C3F 1.391(5) . ?
C3B C3C 1.385(5) . ?
C3C C3D 1.365(6) . ?
C3D C3E 1.364(6) . ?
C3E C3F 1.380(6) . ?
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 0.1(4) . . . . ?
B N11 N12 C13 175.7(3) . . . . ?
C15 N11 N12 Sm -168.0(2) . . . . ?
B N11 N12 Sm 7.6(4) . . . . ?
N22 Sm N12 C13 156.3(3) . . . . ?
N22 Sm N12 C13 -23.7(3) 2 . . . ?
N12 Sm N12 C13 -124(47) 2 . . . ?
N32 Sm N12 C13 -125.2(3) . . . . ?
N32 Sm N12 C13 54.8(3) 2 . . . ?
N22 Sm N12 N11 -40.79(19) . . . . ?
N22 Sm N12 N11 139.21(19) 2 . . . ?
N12 Sm N12 N11 39(47) 2 . . . ?
N32 Sm N12 N11 37.70(18) . . . . ?
N32 Sm N12 N11 -142.30(18) 2 . . . ?
C25 N21 N22 C23 0.3(3) . . . . ?
B N21 N22 C23 -168.5(3) . . . . ?
C25 N21 N22 Sm 178.0(2) . . . . ?
B N21 N22 Sm 9.1(3) . . . . ?
N22 Sm N22 C23 170(100) 2 . . . ?
N12 Sm N22 C23 -150.1(3) . . . . ?
N12 Sm N22 C23 29.9(3) 2 . . . ?
N32 Sm N22 C23 132.4(3) . . . . ?
N32 Sm N22 C23 -47.6(3) 2 . . . ?
N22 Sm N22 N21 -6(100) 2 . . . ?
N12 Sm N22 N21 33.15(18) . . . . ?
N12 Sm N22 N21 -146.85(18) 2 . . . ?
N32 Sm N22 N21 -44.38(18) . . . . ?
N32 Sm N22 N21 135.62(18) 2 . . . ?
C35 N31 N32 C33 0.1(3) . . . . ?
B N31 N32 C33 -173.3(3) . . . . ?
C35 N31 N32 Sm -174.6(2) . . . . ?
B N31 N32 Sm 11.9(3) . . . . ?
N22 Sm N32 C33 -138.6(3) . . . . ?
N22 Sm N32 C33 41.4(3) 2 . . . ?
N12 Sm N32 C33 140.1(3) . . . . ?
N12 Sm N32 C33 -39.9(3) 2 . . . ?
N32 Sm N32 C33 81(100) 2 . . . ?
N22 Sm N32 N31 33.82(18) . . . . ?
N22 Sm N32 N31 -146.18(18) 2 . . . ?
N12 Sm N32 N31 -47.47(18) . . . . ?
N12 Sm N32 N31 132.53(18) 2 . . . ?
N32 Sm N32 N31 -107(100) 2 . . . ?
N11 N12 C13 C14 -0.1(4) . . . . ?
Sm N12 C13 C14 163.7(3) . . . . ?
N11 N12 C13 C1A -179.4(3) . . . . ?
Sm N12 C13 C1A -15.6(5) . . . . ?
N12 C13 C14 C15 0.1(4) . . . . ?
C1A C13 C14 C15 179.3(3) . . . . ?
N12 N11 C15 C14 0.0(4) . . . . ?
B N11 C15 C14 -175.8(3) . . . . ?
C13 C14 C15 N11 0.0(5) . . . . ?
N12 C13 C1A C1F 168.5(3) . . . . ?
C14 C13 C1A C1F -10.7(5) . . . . ?
N12 C13 C1A C1B -11.1(5) . . . . ?
C14 C13 C1A C1B 169.7(4) . . . . ?
C1F C1A C1B C1C -0.9(5) . . . . ?
C13 C1A C1B C1C 178.8(3) . . . . ?
C1A C1B C1C C1D 0.9(6) . . . . ?
C1B C1C C1D C1E -0.2(7) . . . . ?
C1C C1D C1E C1F -0.5(8) . . . . ?
C1D C1E C1F C1A 0.6(7) . . . . ?
C1B C1A C1F C1E 0.1(6) . . . . ?
C13 C1A C1F C1E -179.5(4) . . . . ?
N21 N22 C23 C24 -0.3(3) . . . . ?
Sm N22 C23 C24 -177.3(2) . . . . ?
N21 N22 C23 C2A 178.1(2) . . . . ?
Sm N22 C23 C2A 1.2(4) . . . . ?
N22 C23 C24 C25 0.2(4) . . . . ?
C2A C23 C24 C25 -178.1(3) . . . . ?
N22 N21 C25 C24 -0.2(4) . . . . ?
B N21 C25 C24 168.6(3) . . . . ?
C23 C24 C25 N21 0.0(4) . . . . ?
N22 C23 C2A C2B 30.7(4) . . . . ?
C24 C23 C2A C2B -151.1(3) . . . . ?
N22 C23 C2A C2F -147.3(3) . . . . ?
C24 C23 C2A C2F 30.9(5) . . . . ?
C2F C2A C2B C2C 1.2(5) . . . . ?
C23 C2A C2B C2C -176.8(3) . . . . ?
C2A C2B C2C C2D -1.3(6) . . . . ?
C2B C2C C2D C2E 0.3(6) . . . . ?
C2C C2D C2E C2F 0.7(7) . . . . ?
C2D C2E C2F C2A -0.8(6) . . . . ?
C2B C2A C2F C2E -0.2(5) . . . . ?
C23 C2A C2F C2E 177.9(3) . . . . ?
N31 N32 C33 C34 -0.2(3) . . . . ?
Sm N32 C33 C34 172.6(2) . . . . ?
N31 N32 C33 C3A 175.8(3) . . . . ?
Sm N32 C33 C3A -11.4(5) . . . . ?
N32 C33 C34 C35 0.3(4) . . . . ?
C3A C33 C34 C35 -175.5(3) . . . . ?
N32 N31 C35 C34 0.0(4) . . . . ?
B N31 C35 C34 173.4(3) . . . . ?
C33 C34 C35 N31 -0.2(4) . . . . ?
N32 C33 C3A C3B 27.2(5) . . . . ?
C34 C33 C3A C3B -157.5(4) . . . . ?
N32 C33 C3A C3F -151.9(3) . . . . ?
C34 C33 C3A C3F 23.4(5) . . . . ?
C3F C3A C3B C3C 1.3(5) . . . . ?
C33 C3A C3B C3C -177.8(3) . . . . ?
C3A C3B C3C C3D -1.9(6) . . . . ?
C3B C3C C3D C3E 1.1(6) . . . . ?
C3C C3D C3E C3F 0.1(7) . . . . ?
C3D C3E C3F C3A -0.7(7) . . . . ?
C3B C3A C3F C3E 0.0(6) . . . . ?
C33 C3A C3F C3E 179.1(4) . . . . ?
C15 N11 B N21 -128.7(3) . . . . ?
N12 N11 B N21 56.2(4) . . . . ?
C15 N11 B N31 105.0(4) . . . . ?
N12 N11 B N31 -70.0(4) . . . . ?
C25 N21 B N11 125.2(3) . . . . ?
N22 N21 B N11 -67.6(4) . . . . ?
C25 N21 B N31 -108.6(3) . . . . ?
N22 N21 B N31 58.6(4) . . . . ?
C35 N31 B N11 -117.0(3) . . . . ?
N32 N31 B N11 55.4(4) . . . . ?
C35 N31 B N21 114.9(3) . . . . ?
N32 N31 B N21 -72.7(3) . . . . ?
