#------------------------------------------------------------------------------
#$Date: 2016-03-23 14:46:10 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179305 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/02/4320298.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_4320298
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            'C50 H84 B2 N12 O2 Sm'
_chemical_formula_weight         1057.26
_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                83.9506(18)
_cell_angle_beta                 67.7404(15)
_cell_angle_gamma                78.0655(17)
_cell_formula_units_Z            1
_cell_length_a                   11.0885(11)
_cell_length_b                   11.3617(10)
_cell_length_c                   12.0490(12)
_cell_measurement_reflns_used    3885
_cell_measurement_temperature    193(2)
_cell_volume                     1373.9(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_sigmaI/netI    0.0740
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7440
_diffrn_reflns_theta_full        25.75
_diffrn_reflns_theta_max         25.75
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    1.117
_exptl_absorpt_correction_T_max  0.8959
_exptl_absorpt_correction_T_min  0.7760
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            'deep purple'
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.114
_refine_diff_density_min         -1.651
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         5205
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0459
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0564P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1021
_refine_ls_wR_factor_ref         0.1046
_reflns_number_gt                4795
_reflns_number_total             5205
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010325w_04.cif
_cod_data_source_block           tak9914
_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               4320298
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 0.02886(12) Uani 1 2 d S . .
N11 N -0.1976(3) 0.2902(3) 0.0581(3) 0.0271(7) Uani 1 1 d . . .
N12 N -0.0902(3) 0.2196(3) 0.0760(3) 0.0289(7) Uani 1 1 d . . .
N21 N -0.3332(3) 0.1364(3) 0.0525(3) 0.0275(7) Uani 1 1 d . . .
N22 N -0.2595(3) 0.0320(3) 0.0790(3) 0.0323(8) Uani 1 1 d . . .
N31 N -0.1754(3) 0.2167(3) -0.1435(3) 0.0287(7) Uani 1 1 d . . .
N32 N -0.0706(3) 0.1227(3) -0.1680(3) 0.0327(7) Uani 1 1 d . . .
C13 C -0.0544(4) 0.2815(3) 0.1429(4) 0.0310(9) Uani 1 1 d . . .
C14 C -0.1395(4) 0.3929(3) 0.1711(4) 0.0317(9) Uani 1 1 d . . .
C15 C -0.2286(4) 0.3953(3) 0.1151(4) 0.0319(9) Uani 1 1 d . . .
C16 C -0.3407(5) 0.4939(4) 0.1122(5) 0.0550(13) Uani 1 1 d . . .
H16A H -0.3158 0.5353 0.0334 0.066 Uiso 1 1 calc R . .
H16B H -0.3601 0.5514 0.1745 0.066 Uiso 1 1 calc R . .
H16C H -0.4196 0.4593 0.1268 0.066 Uiso 1 1 calc R . .
C17 C 0.0606(5) 0.2305(4) 0.1782(5) 0.0473(12) Uani 1 1 d . . .
H17A H 0.0928 0.1465 0.1543 0.057 Uiso 1 1 calc R . .
H17B H 0.0336 0.2342 0.2654 0.057 Uiso 1 1 calc R . .
H17C H 0.1315 0.2770 0.1383 0.057 Uiso 1 1 calc R . .
C18 C -0.1329(5) 0.4896(4) 0.2442(4) 0.0430(11) Uani 1 1 d . . .
H18A H -0.1135 0.4517 0.3148 0.052 Uiso 1 1 calc R . .
H18B H -0.2205 0.5433 0.2738 0.052 Uiso 1 1 calc R . .
C19 C -0.0280(5) 0.5645(4) 0.1731(5) 0.0547(13) Uani 1 1 d . . .
H19A H -0.0277 0.6257 0.2245 0.066 Uiso 1 1 calc R . .
H19B H -0.0479 0.6040 0.1041 0.066 Uiso 1 1 calc R . .
H19C H 0.0592 0.5122 0.1448 0.066 Uiso 1 1 calc R . .
C23 C -0.3459(4) -0.0420(3) 0.1352(4) 0.0339(9) Uani 1 1 d . . .
C24 C -0.4738(4) 0.0119(4) 0.1445(4) 0.0348(9) Uani 1 1 d . . .
C25 C -0.4626(4) 0.1251(3) 0.0913(3) 0.0295(8) Uani 1 1 d . . .
C26 C -0.5678(4) 0.2212(4) 0.0735(4) 0.0446(11) Uani 1 1 d . . .
H26A H -0.5966 0.2811 0.1355 0.054 Uiso 1 1 calc R . .
H26B H -0.6433 0.1857 0.0790 0.054 Uiso 1 1 calc R . .
H26C H -0.5327 0.2601 -0.0058 0.054 Uiso 1 1 calc R . .
C27 C -0.2965(5) -0.1655(4) 0.1771(5) 0.0523(12) Uani 1 1 d . . .
H27A H -0.1995 -0.1803 0.1480 0.063 Uiso 1 1 calc R . .
H27B H -0.3256 -0.2260 0.1455 0.063 Uiso 1 1 calc R . .
H27C H -0.3324 -0.1707 0.2650 0.063 Uiso 1 1 calc R . .
C28 C -0.5993(4) -0.0402(4) 0.1992(4) 0.0447(11) Uani 1 1 d . . .
H28A H -0.6469 -0.0251 0.1428 0.054 Uiso 1 1 calc R . .
H28B H -0.5750 -0.1285 0.2092 0.054 Uiso 1 1 calc R . .
C29 C -0.6918(5) 0.0102(5) 0.3187(5) 0.0647(15) Uani 1 1 d . . .
H29A H -0.7702 -0.0280 0.3486 0.078 Uiso 1 1 calc R . .
H29B H -0.7189 0.0973 0.3095 0.078 Uiso 1 1 calc R . .
H29C H -0.6464 -0.0059 0.3760 0.078 Uiso 1 1 calc R . .
C33 C -0.0087(4) 0.1241(4) -0.2872(4) 0.0369(10) Uani 1 1 d . . .
C34 C -0.0725(4) 0.2180(4) -0.3420(4) 0.0363(9) Uani 1 1 d . . .
C35 C -0.1781(4) 0.2745(3) -0.2474(4) 0.0335(9) Uani 1 1 d . . .
C36 C -0.2800(5) 0.3816(5) -0.2519(5) 0.0552(13) Uani 1 1 d . . .
H36A H -0.3681 0.3596 -0.2175 0.066 Uiso 1 1 calc R . .
H36B H -0.2621 0.4095 -0.3354 0.066 Uiso 1 1 calc R . .
H36C H -0.2769 0.4461 -0.2056 0.066 Uiso 1 1 calc R . .
C37 C 0.1126(5) 0.0319(4) -0.3459(4) 0.0534(13) Uani 1 1 d . . .
H37A H 0.1266 -0.0288 -0.2858 0.064 Uiso 1 1 calc R . .
H37B H 0.1899 0.0714 -0.3816 0.064 Uiso 1 1 calc R . .
H37C H 0.1004 -0.0070 -0.4088 0.064 Uiso 1 1 calc R . .
C38 C -0.0292(5) 0.2520(5) -0.4729(4) 0.0544(13) Uani 1 1 d . . .
H38A H -0.1068 0.2979 -0.4901 0.065 Uiso 1 1 calc R . .
H38B H 0.0028 0.1778 -0.5197 0.065 Uiso 1 1 calc R . .
C39 C 0.0782(6) 0.3263(5) -0.5142(5) 0.0658(15) Uani 1 1 d . . .
H39A H 0.1026 0.3446 -0.6004 0.079 Uiso 1 1 calc R . .
H39B H 0.1559 0.2812 -0.4986 0.079 Uiso 1 1 calc R . .
H39C H 0.0462 0.4015 -0.4706 0.079 Uiso 1 1 calc R . .
B B -0.2702(4) 0.2457(4) -0.0129(4) 0.0278(9) Uani 1 1 d . . .
H1B H -0.3433 0.3125 -0.0165 0.033 Uiso 1 1 calc R . .
O1S O -0.4806(12) 0.3292(9) 0.5315(10) 0.208(4) Uani 1 1 d . . .
C1S C -0.3684(10) 0.2512(13) 0.4578(11) 0.147(4) Uani 1 1 d . . .
H1SA H -0.3300 0.1911 0.5067 0.177 Uiso 1 1 calc R . .
H1SB H -0.2996 0.2969 0.4054 0.177 Uiso 1 1 calc R . .
C2S C -0.4194(12) 0.1937(11) 0.3876(11) 0.162(5) Uani 1 1 d . . .
H2SA H -0.3527 0.1794 0.3056 0.194 Uiso 1 1 calc R . .
H2SB H -0.4418 0.1155 0.4256 0.194 Uiso 1 1 calc R . .
C3S C -0.5325(11) 0.2719(12) 0.3835(12) 0.174(5) Uani 1 1 d . . .
H3SA H -0.5126 0.3180 0.3062 0.209 Uiso 1 1 calc R . .
H3SB H -0.6035 0.2269 0.3934 0.209 Uiso 1 1 calc R . .
C4S C -0.5694(13) 0.3466(13) 0.4759(13) 0.217(8) Uani 1 1 d . . .
H4SA H -0.6567 0.3336 0.5351 0.260 Uiso 1 1 calc R . .
H4SB H -0.5797 0.4309 0.4453 0.260 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'
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
_geom_angle_publ_flag
N32 Sm N32 180.0 2 . ?
N32 Sm N12 74.57(10) 2 2 ?
N32 Sm N12 105.43(10) . 2 ?
N32 Sm N12 105.43(10) 2 . ?
N32 Sm N12 74.57(10) . . ?
N12 Sm N12 180.00(5) 2 . ?
N32 Sm N22 73.62(10) 2 2 ?
N32 Sm N22 106.38(10) . 2 ?
N12 Sm N22 72.82(9) 2 2 ?
N12 Sm N22 107.18(9) . 2 ?
N32 Sm N22 106.38(10) 2 . ?
N32 Sm N22 73.62(10) . . ?
N12 Sm N22 107.18(9) 2 . ?
N12 Sm N22 72.82(9) . . ?
N22 Sm N22 180.0 2 . ?
C15 N11 N12 109.4(3) . . ?
C15 N11 B 128.7(3) . . ?
N12 N11 B 121.8(3) . . ?
C13 N12 N11 107.1(3) . . ?
C13 N12 Sm 130.6(2) . . ?
N11 N12 Sm 122.2(2) . . ?
C25 N21 N22 109.7(3) . . ?
C25 N21 B 128.0(3) . . ?
N22 N21 B 122.2(3) . . ?
C23 N22 N21 105.8(3) . . ?
C23 N22 Sm 132.5(2) . . ?
N21 N22 Sm 121.2(2) . . ?
C35 N31 N32 109.8(3) . . ?
C35 N31 B 128.8(3) . . ?
N32 N31 B 121.4(3) . . ?
C33 N32 N31 106.2(3) . . ?
C33 N32 Sm 130.7(3) . . ?
N31 N32 Sm 122.4(2) . . ?
N12 C13 C14 110.4(3) . . ?
N12 C13 C17 120.9(3) . . ?
C14 C13 C17 128.7(4) . . ?
C15 C14 C13 104.9(3) . . ?
C15 C14 C18 127.9(4) . . ?
C13 C14 C18 127.3(4) . . ?
N11 C15 C14 108.3(3) . . ?
N11 C15 C16 123.1(4) . . ?
C14 C15 C16 128.6(4) . . ?
C14 C18 C19 112.8(4) . . ?
N22 C23 C24 111.2(3) . . ?
N22 C23 C27 119.4(4) . . ?
C24 C23 C27 129.4(4) . . ?
C25 C24 C23 105.1(3) . . ?
C25 C24 C28 126.5(4) . . ?
C23 C24 C28 128.4(4) . . ?
N21 C25 C24 108.1(3) . . ?
N21 C25 C26 123.2(4) . . ?
C24 C25 C26 128.7(4) . . ?
C29 C28 C24 114.2(4) . . ?
N32 C33 C34 111.3(4) . . ?
N32 C33 C37 120.5(4) . . ?
C34 C33 C37 128.2(4) . . ?
C35 C34 C33 104.3(4) . . ?
C35 C34 C38 128.6(4) . . ?
C33 C34 C38 127.0(4) . . ?
N31 C35 C34 108.5(3) . . ?
N31 C35 C36 123.3(4) . . ?
C34 C35 C36 128.3(4) . . ?
C34 C38 C39 113.6(4) . . ?
N21 B N31 111.6(3) . . ?
N21 B N11 110.7(3) . . ?
N31 B N11 111.0(3) . . ?
C4S O1S C1S 105.5(9) . . ?
O1S C1S C2S 104.0(8) . . ?
C3S C2S C1S 106.5(9) . . ?
C4S C3S C2S 105.2(9) . . ?
C3S C4S O1S 112.7(9) . . ?
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 N32 2.609(3) 2 ?
Sm N32 2.609(3) . ?
Sm N12 2.612(3) 2 ?
Sm N12 2.612(3) . ?
Sm N22 2.623(3) 2 ?
Sm N22 2.623(3) . ?
N11 C15 1.357(5) . ?
N11 N12 1.367(4) . ?
N11 B 1.555(5) . ?
N12 C13 1.333(5) . ?
N21 C25 1.360(5) . ?
N21 N22 1.376(4) . ?
N21 B 1.545(5) . ?
N22 C23 1.343(5) . ?
N31 C35 1.359(5) . ?
N31 N32 1.368(4) . ?
N31 B 1.550(6) . ?
N32 C33 1.336(5) . ?
C13 C14 1.401(5) . ?
C13 C17 1.482(6) . ?
C14 C15 1.386(6) . ?
C14 C18 1.508(5) . ?
C15 C16 1.501(6) . ?
C18 C19 1.521(6) . ?
C23 C24 1.391(6) . ?
C23 C27 1.506(6) . ?
C24 C25 1.384(5) . ?
C24 C28 1.511(6) . ?
C25 C26 1.487(5) . ?
C28 C29 1.505(6) . ?
C33 C34 1.402(6) . ?
C33 C37 1.503(6) . ?
C34 C35 1.384(6) . ?
C34 C38 1.498(6) . ?
C35 C36 1.491(6) . ?
C38 C39 1.502(7) . ?
O1S C4S 1.361(11) . ?
O1S C1S 1.412(12) . ?
C1S C2S 1.447(14) . ?
C2S C3S 1.393(12) . ?
C3S C4S 1.355(12) . ?
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 -0.6(4) . . . . ?
B N11 N12 C13 -177.8(3) . . . . ?
C15 N11 N12 Sm 175.1(2) . . . . ?
B N11 N12 Sm -2.2(4) . . . . ?
N32 Sm N12 C13 32.9(4) 2 . . . ?
N32 Sm N12 C13 -147.1(4) . . . . ?
N12 Sm N12 C13 -131(39) 2 . . . ?
N22 Sm N12 C13 -44.4(4) 2 . . . ?
N22 Sm N12 C13 135.6(4) . . . . ?
N32 Sm N12 N11 -141.6(3) 2 . . . ?
N32 Sm N12 N11 38.4(3) . . . . ?
N12 Sm N12 N11 54(39) 2 . . . ?
N22 Sm N12 N11 141.1(3) 2 . . . ?
N22 Sm N12 N11 -38.9(3) . . . . ?
C25 N21 N22 C23 -0.7(4) . . . . ?
B N21 N22 C23 179.9(3) . . . . ?
C25 N21 N22 Sm 172.7(2) . . . . ?
B N21 N22 Sm -6.6(4) . . . . ?
N32 Sm N22 C23 -43.8(4) 2 . . . ?
N32 Sm N22 C23 136.2(4) . . . . ?
N12 Sm N22 C23 34.7(4) 2 . . . ?
N12 Sm N22 C23 -145.3(4) . . . . ?
N22 Sm N22 C23 67(28) 2 . . . ?
N32 Sm N22 N21 144.8(3) 2 . . . ?
N32 Sm N22 N21 -35.2(3) . . . . ?
N12 Sm N22 N21 -136.7(3) 2 . . . ?
N12 Sm N22 N21 43.3(3) . . . . ?
N22 Sm N22 N21 -105(27) 2 . . . ?
C35 N31 N32 C33 0.5(4) . . . . ?
B N31 N32 C33 -178.9(3) . . . . ?
C35 N31 N32 Sm 171.4(2) . . . . ?
B N31 N32 Sm -8.0(4) . . . . ?
N32 Sm N32 C33 -73(97) 2 . . . ?
N12 Sm N32 C33 -44.8(4) 2 . . . ?
N12 Sm N32 C33 135.2(4) . . . . ?
N22 Sm N32 C33 31.4(4) 2 . . . ?
N22 Sm N32 C33 -148.6(4) . . . . ?
N32 Sm N32 N31 119(97) 2 . . . ?
N12 Sm N32 N31 146.8(3) 2 . . . ?
N12 Sm N32 N31 -33.2(3) . . . . ?
N22 Sm N32 N31 -137.0(3) 2 . . . ?
N22 Sm N32 N31 43.0(3) . . . . ?
N11 N12 C13 C14 0.9(4) . . . . ?
Sm N12 C13 C14 -174.3(2) . . . . ?
N11 N12 C13 C17 -179.5(4) . . . . ?
Sm N12 C13 C17 5.4(6) . . . . ?
N12 C13 C14 C15 -0.9(5) . . . . ?
C17 C13 C14 C15 179.6(4) . . . . ?
N12 C13 C14 C18 -179.6(4) . . . . ?
C17 C13 C14 C18 0.8(7) . . . . ?
N12 N11 C15 C14 0.0(4) . . . . ?
B N11 C15 C14 177.0(4) . . . . ?
N12 N11 C15 C16 179.2(4) . . . . ?
B N11 C15 C16 -3.8(6) . . . . ?
C13 C14 C15 N11 0.5(4) . . . . ?
C18 C14 C15 N11 179.2(4) . . . . ?
C13 C14 C15 C16 -178.7(4) . . . . ?
C18 C14 C15 C16 0.1(7) . . . . ?
C15 C14 C18 C19 -99.5(5) . . . . ?
C13 C14 C18 C19 79.0(6) . . . . ?
N21 N22 C23 C24 0.7(4) . . . . ?
Sm N22 C23 C24 -171.7(3) . . . . ?
N21 N22 C23 C27 -179.8(4) . . . . ?
Sm N22 C23 C27 7.8(6) . . . . ?
N22 C23 C24 C25 -0.5(5) . . . . ?
C27 C23 C24 C25 -179.8(4) . . . . ?
N22 C23 C24 C28 179.0(4) . . . . ?
C27 C23 C24 C28 -0.4(7) . . . . ?
N22 N21 C25 C24 0.4(4) . . . . ?
B N21 C25 C24 179.7(3) . . . . ?
N22 N21 C25 C26 -178.4(4) . . . . ?
B N21 C25 C26 1.0(6) . . . . ?
C23 C24 C25 N21 0.0(4) . . . . ?
C28 C24 C25 N21 -179.4(4) . . . . ?
C23 C24 C25 C26 178.7(4) . . . . ?
C28 C24 C25 C26 -0.7(7) . . . . ?
C25 C24 C28 C29 -74.5(6) . . . . ?
C23 C24 C28 C29 106.2(6) . . . . ?
N31 N32 C33 C34 -0.5(4) . . . . ?
Sm N32 C33 C34 -170.3(3) . . . . ?
N31 N32 C33 C37 -180.0(4) . . . . ?
Sm N32 C33 C37 10.2(6) . . . . ?
N32 C33 C34 C35 0.2(5) . . . . ?
C37 C33 C34 C35 179.7(4) . . . . ?
N32 C33 C34 C38 176.9(4) . . . . ?
C37 C33 C34 C38 -3.6(7) . . . . ?
N32 N31 C35 C34 -0.4(4) . . . . ?
B N31 C35 C34 179.0(3) . . . . ?
N32 N31 C35 C36 -179.7(4) . . . . ?
B N31 C35 C36 -0.4(6) . . . . ?
C33 C34 C35 N31 0.1(4) . . . . ?
C38 C34 C35 N31 -176.5(4) . . . . ?
C33 C34 C35 C36 179.4(4) . . . . ?
C38 C34 C35 C36 2.8(7) . . . . ?
C35 C34 C38 C39 95.6(6) . . . . ?
C33 C34 C38 C39 -80.2(6) . . . . ?
C25 N21 B N31 -113.1(4) . . . . ?
N22 N21 B N31 66.1(4) . . . . ?
C25 N21 B N11 122.7(4) . . . . ?
N22 N21 B N11 -58.1(4) . . . . ?
C35 N31 B N21 123.8(4) . . . . ?
N32 N31 B N21 -56.9(4) . . . . ?
C35 N31 B N11 -112.2(4) . . . . ?
N32 N31 B N11 67.1(4) . . . . ?
C15 N11 B N21 -112.9(4) . . . . ?
N12 N11 B N21 63.8(4) . . . . ?
C15 N11 B N31 122.6(4) . . . . ?
N12 N11 B N31 -60.7(4) . . . . ?
C4S O1S C1S C2S -20.8(15) . . . . ?
O1S C1S C2S C3S 25.0(15) . . . . ?
C1S C2S C3S C4S -19.2(17) . . . . ?
C2S C3S C4S O1S 6(2) . . . . ?
C1S O1S C4S C3S 10(2) . . . . ?
