#------------------------------------------------------------------------------
#$Date: 2023-12-01 10:31:03 +0200 (Fri, 01 Dec 2023) $
#$Revision: 287927 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/00/81/7008124.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_7008124
loop_
_publ_author_name
'Bonnet, Fanny'
'Hillier, Anna C.'
'Collins, Anna'
'Dubberley, Stuart R.'
'Mountford, Philip'
_publ_section_references
;
Altomare, A., Cascarano, G., Giacovazzo G., Guagliardi A., Burla M.C.,
Polidori, G. & Camalli, M. (1994) SIR92 - a program for automatic solution
of crystal structures by direct methods. J. Appl. Cryst. (27), 435-435

Betteridge, P.W., Carruthers, J.R., Cooper, R.I.,
Prout, K., Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487.

Nonius BV, COLLECT Software, (1997-2001)

Otwinowski, Z. & Minor, W. (1996), Processing of X-ray
Diffraction Data Collected in Oscillation Mode. Methods Enzymol.
276, 1997, 307-326. Ed Carter, C.W. & Sweet, R.M., Academic Press.

Sheldrick, G.M. (1997). SHELXL-97. Program for the refinement of
crystal structures. Univ. of Gottingen, Federal Republic of Germany.

Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996) CAMERON, Chemical
Crystallography Laboratory, OXFORD, UK.
;
_publ_section_title
;
 Lanthanide mono(borohydride) complexes of diamide-diamine donor
 ligands: novel single site catalysts for the polymerisation of methyl
 methacrylate.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              421
_journal_page_last               423
_journal_paper_doi               10.1039/b417279p
_journal_year                    2005
_chemical_formula_moiety         'C28 H44 B2 Li1 N4 Sm1'
_chemical_formula_sum            'C28 H44 B2 Li N4 Sm'
_chemical_formula_weight         615.65
_chemical_name_common            (Sm(N2NN_Mes)(BH4)2Li)2
_chemical_name_systematic
;
[Sm(N2NN_Mes)(BH4)2Li]2
;
_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
_cell_angle_alpha                101.4560(6)
_cell_angle_beta                 105.0218(7)
_cell_angle_gamma                93.5125(10)
_cell_formula_units_Z            2
_cell_length_a                   10.57200(10)
_cell_length_b                   11.6396(2)
_cell_length_c                   12.6413(2)
_cell_measurement_reflns_used    7956
_cell_measurement_temperature    150
_cell_measurement_theta_max      31
_cell_measurement_theta_min      5
_cell_volume                     1461.99(4)
_computing_cell_refinement       'Denzo/Scalepack (Otwinowski & Minor, 1996)'
_computing_data_collection       'COLLECT (Nonius BV, 1997)'
_computing_data_reduction        'Denzo/Scalepack (Otwinowski & Minor, 1996)'
_computing_molecular_graphics    'CAMERON (Watkin et al 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al 2003)'
_computing_structure_solution    'SIR92 (Altomare et al, 1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.018
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15945
_diffrn_reflns_theta_full        28.719
_diffrn_reflns_theta_max         30.552
_diffrn_reflns_theta_min         5.130
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.031
_exptl_absorpt_correction_T_max  0.78
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Denzo/Scalepack (Otwinowski & Minor, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_description       plate
_exptl_crystal_F_000             630
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.46
_refine_diff_density_min         -0.81
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9926
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         8786
_refine_ls_number_restraints     137
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0243
_refine_ls_shift/su_max          0.001001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
p=P(6)*max(Fo²,0) + (1-P(6))Fc²
Method = SHELXL 97 (Sheldrick, 1997)
W = 1. / [Sigma²(F*)+(P(1)p)²+P(2)p+P(4)+P(5)Sin(theta) ]
P(i) are:
0.688E-02 0.748 0.00 0.00 0.00 0.333
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0540
_refine_ls_wR_factor_gt          0.0524
_refine_ls_wR_factor_ref         0.0540
_reflns_limit_h_max              14
_reflns_limit_h_min              -15
_reflns_limit_k_max              16
_reflns_limit_k_min              -16
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                8016
_reflns_number_total             8786
_reflns_threshold_expression     I>2.00u(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          0.39735(18)
_cod_data_source_file            b417279p.txt
_cod_data_source_block           Compound_6
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C28 H44 B2 Li1 N4 Sm1'
_cod_database_code               7008124
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Sm1 Sm -0.160797(8) -0.178590(8) 0.210440(7) 0.0174 1.0000 Uani . . . . . .
Li1 Li -0.0204(4) -0.1515(3) 0.5271(3) 0.0347 1.0000 Uani . . . . . .
N1 N -0.12708(15) -0.00539(14) 0.15318(12) 0.0211 1.0000 Uani D . . . . .
N2 N -0.37297(15) -0.26125(15) 0.15458(13) 0.0240 1.0000 Uani D . . . . .
N3 N -0.25448(15) -0.21357(14) -0.00552(13) 0.0218 1.0000 Uani D . . . . .
N4 N -0.01759(15) -0.29105(14) 0.09424(13) 0.0237 1.0000 Uani D . . . . .
C1 C -0.20044(19) 0.00410(18) 0.04014(16) 0.0265 1.0000 Uani D . . . . .
C2 C -0.2029(2) -0.11126(19) -0.04179(16) 0.0273 1.0000 Uani D . . . . .
C3 C -0.45299(19) -0.2948(2) 0.03807(17) 0.0324 1.0000 Uani D . . . . .
C4 C -0.40045(18) -0.2208(2) -0.03134(16) 0.0296 1.0000 Uani D . . . . .
C5 C -0.2159(2) -0.32301(18) -0.06213(16) 0.0279 1.0000 Uani D . . . . .
C6 C -0.07138(19) -0.33308(17) -0.01659(16) 0.0242 1.0000 Uani D . . . . .
C7 C 0.0008(2) -0.38734(18) -0.08590(17) 0.0301 1.0000 Uani D . . . . .
C8 C 0.1320(2) -0.39797(18) -0.0398(2) 0.0350 1.0000 Uani D . . . . .
C9 C 0.1881(2) -0.35561(17) 0.07402(19) 0.0311 1.0000 Uani D . . . . .
C10 C 0.11029(19) -0.30334(17) 0.13785(17) 0.0264 1.0000 Uani D . . . . .
C11 C -0.05743(17) 0.10100(16) 0.22371(15) 0.0199 1.0000 Uani . . . . . .
C12 C -0.11672(18) 0.20542(17) 0.24859(15) 0.0223 1.0000 Uani D . . . . .
C13 C -0.0396(2) 0.30788(17) 0.31724(16) 0.0255 1.0000 Uani D . . . . .
C14 C 0.09551(19) 0.31311(17) 0.36472(16) 0.0254 1.0000 Uani D . . . . .
C15 C 0.15182(18) 0.20904(17) 0.34570(16) 0.0234 1.0000 Uani D . . . . .
C16 C 0.07855(17) 0.10384(16) 0.27792(15) 0.0206 1.0000 Uani D . . . . .
C17 C -0.26364(19) 0.20533(19) 0.20727(18) 0.0308 1.0000 Uani D . . . . .
C18 C 0.1774(2) 0.42646(19) 0.43376(19) 0.0366 1.0000 Uani D . . . . .
C19 C 0.14569(18) -0.00562(17) 0.26175(16) 0.0250 1.0000 Uani D . . . . .
C20 C -0.44399(17) -0.27170(17) 0.23498(16) 0.0224 1.0000 Uani . . . . . .
C21 C -0.51187(17) -0.17813(18) 0.27274(17) 0.0254 1.0000 Uani D . . . . .
C22 C -0.56686(18) -0.18249(18) 0.36086(17) 0.0278 1.0000 Uani D . . . . .
C23 C -0.56264(18) -0.27902(19) 0.41069(17) 0.0283 1.0000 Uani D . . . . .
C24 C -0.50332(19) -0.37401(17) 0.36780(17) 0.0264 1.0000 Uani D . . . . .
C25 C -0.44361(17) -0.37222(17) 0.28136(16) 0.0235 1.0000 Uani D . . . . .
C26 C -0.5242(2) -0.0726(2) 0.2199(2) 0.0335 1.0000 Uani D . . . . .
C27 C -0.6181(2) -0.2788(2) 0.5094(2) 0.0425 1.0000 Uani D . . . . .
C28 C -0.3790(2) -0.47715(18) 0.24096(18) 0.0302 1.0000 Uani D . . . . .
B1 B -0.1662(2) -0.0142(2) 0.41661(18) 0.0221 1.0000 Uani . . . . . .
B2 B -0.0387(2) -0.3067(2) 0.3618(2) 0.0268 1.0000 Uani . . . . . .
H1 H -0.072(2) -0.039(2) 0.3922(19) 0.035(3) 1.0000 Uiso . . . . . .
H2 H -0.176(2) -0.056(2) 0.486(2) 0.035(3) 1.0000 Uiso . . . . . .
H3 H -0.247(2) -0.048(2) 0.339(2) 0.035(3) 1.0000 Uiso . . . . . .
H4 H -0.167(2) 0.082(2) 0.4424(19) 0.035(3) 1.0000 Uiso . . . . . .
H5 H -0.130(2) -0.274(2) 0.375(2) 0.040(3) 1.0000 Uiso . . . . . .
H6 H 0.019(2) -0.228(2) 0.348(2) 0.040(3) 1.0000 Uiso . . . . . .
H7 H 0.017(2) -0.340(2) 0.434(2) 0.040(3) 1.0000 Uiso . . . . . .
H8 H -0.075(2) -0.369(2) 0.282(2) 0.040(3) 1.0000 Uiso . . . . . .
H11 H -0.2901 0.0212 0.0372 0.0318 1.0000 Uiso D . . . . .
H12 H -0.1566 0.0680 0.0191 0.0318 1.0000 Uiso D . . . . .
H21 H -0.2567 -0.1099 -0.1171 0.0333 1.0000 Uiso D . . . . .
H22 H -0.1132 -0.1194 -0.0451 0.0333 1.0000 Uiso D . . . . .
H31 H -0.5441 -0.2779 0.0325 0.0375 1.0000 Uiso D . . . . .
H32 H -0.4533 -0.3794 0.0068 0.0375 1.0000 Uiso D . . . . .
H41 H -0.4385 -0.2528 -0.1129 0.0342 1.0000 Uiso D . . . . .
H42 H -0.4256 -0.1402 -0.0130 0.0342 1.0000 Uiso D . . . . .
H51 H -0.2685 -0.3903 -0.0518 0.0316 1.0000 Uiso D . . . . .
H52 H -0.2367 -0.3254 -0.1424 0.0316 1.0000 Uiso D . . . . .
H71 H -0.0416 -0.4171 -0.1653 0.0378 1.0000 Uiso D . . . . .
H81 H 0.1842 -0.4363 -0.0873 0.0458 1.0000 Uiso D . . . . .
H91 H 0.2788 -0.3604 0.1088 0.0392 1.0000 Uiso D . . . . .
H101 H 0.1483 -0.2738 0.2188 0.0310 1.0000 Uiso D . . . . .
H131 H -0.0828 0.3777 0.3327 0.0313 1.0000 Uiso D . . . . .
H151 H 0.2450 0.2086 0.3817 0.0289 1.0000 Uiso D . . . . .
H171 H -0.2893 0.2706 0.2538 0.0365 1.0000 Uiso D . . . . .
H172 H -0.3092 0.1299 0.2110 0.0365 1.0000 Uiso D . . . . .
H173 H -0.2871 0.2133 0.1286 0.0365 1.0000 Uiso D . . . . .
H181 H 0.2603 0.4145 0.4813 0.0413 1.0000 Uiso D . . . . .
H182 H 0.1317 0.4700 0.4812 0.0413 1.0000 Uiso D . . . . .
H183 H 0.1959 0.4798 0.3893 0.0413 1.0000 Uiso D . . . . .
H191 H 0.2401 0.0133 0.2869 0.0312 1.0000 Uiso D . . . . .
H192 H 0.1255 -0.0610 0.3035 0.0312 1.0000 Uiso D . . . . .
H193 H 0.1242 -0.0492 0.1838 0.0312 1.0000 Uiso D . . . . .
H221 H -0.6088 -0.1163 0.3900 0.0342 1.0000 Uiso D . . . . .
H241 H -0.5088 -0.4506 0.3884 0.0323 1.0000 Uiso D . . . . .
H261 H -0.5310 -0.0020 0.2740 0.0427 1.0000 Uiso D . . . . .
H262 H -0.6040 -0.0864 0.1585 0.0427 1.0000 Uiso D . . . . .
H263 H -0.4502 -0.0564 0.1916 0.0427 1.0000 Uiso D . . . . .
H271 H -0.5952 -0.3446 0.5434 0.0546 1.0000 Uiso D . . . . .
H272 H -0.7140 -0.2882 0.4877 0.0546 1.0000 Uiso D . . . . .
H273 H -0.5914 -0.2085 0.5699 0.0546 1.0000 Uiso D . . . . .
H281 H -0.4178 -0.5473 0.2568 0.0360 1.0000 Uiso D . . . . .
H282 H -0.3882 -0.4924 0.1614 0.0360 1.0000 Uiso D . . . . .
H283 H -0.2860 -0.4692 0.2765 0.0360 1.0000 Uiso D . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
B 0.0013 0.0007 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403
-0.1932 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Sm -0.1638 3.4418 24.0042 2.4727 19.4258 0.1965 13.4396 14.3996 2.8960 128.0070
2.2096 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Li -0.0003 0.0001 1.1282 3.9546 0.7508 1.0524 0.6175 85.3905 0.4653 168.2610
0.0377 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 . Sm1 . N2 . 114.22(6) yes
N1 . Sm1 . N3 . 70.13(5) yes
N2 . Sm1 . N3 . 69.17(5) yes
N1 . Sm1 . N4 . 93.56(5) yes
N2 . Sm1 . N4 . 112.27(5) yes
N3 . Sm1 . N4 . 64.87(5) yes
N1 . Sm1 . B1 . 82.39(6) yes
N2 . Sm1 . B1 . 98.89(6) yes
N3 . Sm1 . B1 . 140.46(6) yes
N4 . Sm1 . B1 . 147.16(5) yes
N1 . Sm1 . B2 . 141.12(6) yes
N2 . Sm1 . B2 . 103.30(7) yes
N3 . Sm1 . B2 . 136.63(6) yes
N4 . Sm1 . B2 . 80.90(6) yes
B1 . Sm1 . B2 . 82.14(7) yes
N1 . Sm1 . H1 . 79.0(5) no
N2 . Sm1 . H1 . 120.8(5) no
N3 . Sm1 . H1 . 148.5(5) no
N4 . Sm1 . H1 . 124.6(5) no
B1 . Sm1 . H1 . 22.6(5) no
N1 . Sm1 . H3 . 80.8(5) no
N2 . Sm1 . H3 . 80.6(6) no
N3 . Sm1 . H3 . 122.8(6) no
N4 . Sm1 . H3 . 167.2(6) no
B1 . Sm1 . H3 . 21.0(6) no
N1 . Sm1 . H5 . 145.5(6) no
N2 . Sm1 . H5 . 87.5(6) no
N3 . Sm1 . H5 . 144.4(6) no
N4 . Sm1 . H5 . 102.8(6) no
B1 . Sm1 . H5 . 67.3(6) no
N1 . Sm1 . H6 . 117.1(6) no
N2 . Sm1 . H6 . 127.5(6) no
N3 . Sm1 . H6 . 139.8(6) no
N4 . Sm1 . H6 . 75.1(6) no
B1 . Sm1 . H6 . 77.9(6) no
N1 . Sm1 . H8 . 151.9(5) no
N2 . Sm1 . H8 . 92.2(5) no
N3 . Sm1 . H8 . 114.1(5) no
N4 . Sm1 . H8 . 66.3(5) no
B1 . Sm1 . H8 . 103.6(5) no
B2 . Sm1 . H1 . 73.2(5) no
B2 . Sm1 . H3 . 96.2(6) no
H1 . Sm1 . H3 . 43.1(8) no
B2 . Sm1 . H5 . 23.4(6) no
H1 . Sm1 . H5 . 66.7(8) no
H3 . Sm1 . H5 . 76.6(8) no
B2 . Sm1 . H6 . 24.3(6) no
H1 . Sm1 . H6 . 61.3(8) no
H3 . Sm1 . H6 . 97.1(8) no
H5 . Sm1 . H6 . 42.3(8) no
B2 . Sm1 . H8 . 22.9(5) no
H1 . Sm1 . H8 . 96.0(8) no
H3 . Sm1 . H8 . 114.5(8) no
H5 . Sm1 . H8 . 37.9(7) no
H6 . Sm1 . H8 . 41.0(8) no
C14 2_556 Li1 . C15 2_556 30.29(7) yes
C14 2_556 Li1 . C16 2_556 53.89(9) yes
C15 2_556 Li1 . C16 2_556 31.16(7) yes
C14 2_556 Li1 . H2 . 107.2(7) no
C15 2_556 Li1 . H2 . 81.1(7) no
C16 2_556 Li1 . H2 . 80.3(7) no
C14 2_556 Li1 . H4 2_556 123.4(7) no
C15 2_556 Li1 . H4 2_556 132.3(7) no
C16 2_556 Li1 . H4 2_556 106.4(7) no
C14 2_556 Li1 . H5 . 85.7(6) no
C15 2_556 Li1 . H5 . 97.5(6) no
C16 2_556 Li1 . H5 . 127.7(7) no
H2 . Li1 . H4 2_556 121.9(9) no
H2 . Li1 . H5 . 82.7(9) no
H4 2_556 Li1 . H5 . 124.5(9) no
Sm1 . N1 . C1 . 119.08(12) yes
Sm1 . N1 . C11 . 125.16(11) yes
C1 . N1 . C11 . 114.93(15) yes
Sm1 . N2 . C3 . 124.48(11) yes
Sm1 . N2 . C20 . 120.79(12) yes
C3 . N2 . C20 . 114.35(14) yes
Sm1 . N3 . C2 . 108.07(11) yes
Sm1 . N3 . C4 . 107.59(10) yes
C2 . N3 . C4 . 109.77(15) yes
Sm1 . N3 . C5 . 110.92(11) yes
C2 . N3 . C5 . 110.19(15) yes
C4 . N3 . C5 . 110.23(15) yes
Sm1 . N4 . C6 . 118.35(12) yes
Sm1 . N4 . C10 . 123.59(12) yes
C6 . N4 . C10 . 117.94(16) yes
N1 . C1 . C2 . 108.63(16) yes
N1 . C1 . H11 . 111.595 no
C2 . C1 . H11 . 109.996 no
N1 . C1 . H12 . 109.309 no
C2 . C1 . H12 . 109.473 no
H11 . C1 . H12 . 107.817 no
C1 . C2 . N3 . 111.53(15) yes
C1 . C2 . H21 . 110.593 no
N3 . C2 . H21 . 109.371 no
C1 . C2 . H22 . 107.683 no
N3 . C2 . H22 . 109.435 no
H21 . C2 . H22 . 108.151 no
N2 . C3 . C4 . 109.70(16) yes
N2 . C3 . H31 . 110.380 no
C4 . C3 . H31 . 106.371 no
N2 . C3 . H32 . 110.910 no
C4 . C3 . H32 . 110.192 no
H31 . C3 . H32 . 109.189 no
C3 . C4 . N3 . 111.29(16) yes
C3 . C4 . H41 . 111.912 no
N3 . C4 . H41 . 108.392 no
C3 . C4 . H42 . 108.127 no
N3 . C4 . H42 . 108.989 no
H41 . C4 . H42 . 108.038 no
N3 . C5 . C6 . 112.16(16) yes
N3 . C5 . H51 . 108.516 no
C6 . C5 . H51 . 109.327 no
N3 . C5 . H52 . 108.777 no
C6 . C5 . H52 . 109.958 no
H51 . C5 . H52 . 108.006 no
C5 . C6 . N4 . 116.80(16) yes
C5 . C6 . C7 . 121.16(18) yes
N4 . C6 . C7 . 121.99(18) yes
C6 . C7 . C8 . 119.17(19) yes
C6 . C7 . H71 . 119.569 no
C8 . C7 . H71 . 121.262 no
C7 . C8 . C9 . 119.30(18) yes
C7 . C8 . H81 . 120.239 no
C9 . C8 . H81 . 120.456 no
C8 . C9 . C10 . 118.40(19) yes
C8 . C9 . H91 . 121.695 no
C10 . C9 . H91 . 119.895 no
C9 . C10 . N4 . 123.19(19) yes
C9 . C10 . H101 . 119.375 no
N4 . C10 . H101 . 117.434 no
N1 . C11 . C12 . 123.75(16) yes
N1 . C11 . C16 . 118.83(16) yes
C12 . C11 . C16 . 117.35(17) yes
C11 . C12 . C13 . 119.94(17) yes
C11 . C12 . C17 . 120.75(17) yes
C13 . C12 . C17 . 119.22(17) yes
C12 . C13 . C14 . 122.79(18) yes
C12 . C13 . H131 . 118.051 no
C14 . C13 . H131 . 119.156 no
C13 . C14 . C15 . 117.11(18) yes
C13 . C14 . C18 . 121.59(18) yes
C15 . C14 . C18 . 121.30(18) yes
C14 . C15 . C16 . 122.20(17) yes
C14 . C15 . H151 . 119.131 no
C16 . C15 . H151 . 118.655 no
C11 . C16 . C15 . 120.36(17) yes
C11 . C16 . C19 . 120.30(17) yes
C15 . C16 . C19 . 119.33(16) yes
C12 . C17 . H171 . 108.723 no
C12 . C17 . H172 . 109.726 no
H171 . C17 . H172 . 110.155 no
C12 . C17 . H173 . 109.270 no
H171 . C17 . H173 . 110.134 no
H172 . C17 . H173 . 108.820 no
C14 . C18 . H181 . 113.185 no
C14 . C18 . H182 . 111.090 no
H181 . C18 . H182 . 107.163 no
C14 . C18 . H183 . 113.325 no
H181 . C18 . H183 . 107.454 no
H182 . C18 . H183 . 104.035 no
C16 . C19 . H191 . 110.906 no
C16 . C19 . H192 . 113.499 no
H191 . C19 . H192 . 105.489 no
C16 . C19 . H193 . 113.796 no
H191 . C19 . H193 . 106.613 no
H192 . C19 . H193 . 105.937 no
N2 . C20 . C21 . 120.00(17) yes
N2 . C20 . C25 . 121.23(17) yes
C21 . C20 . C25 . 118.72(16) yes
C20 . C21 . C22 . 119.68(18) yes
C20 . C21 . C26 . 120.94(17) yes
C22 . C21 . C26 . 119.38(18) yes
C21 . C22 . C23 . 122.16(18) yes
C21 . C22 . H221 . 119.864 no
C23 . C22 . H221 . 117.974 no
C22 . C23 . C24 . 117.61(17) yes
C22 . C23 . C27 . 120.85(19) yes
C24 . C23 . C27 . 121.53(19) yes
C23 . C24 . C25 . 122.17(18) yes
C23 . C24 . H241 . 123.391 no
C25 . C24 . H241 . 114.037 no
C20 . C25 . C24 . 119.42(17) yes
C20 . C25 . C28 . 121.39(17) yes
C24 . C25 . C28 . 119.18(17) yes
C21 . C26 . H261 . 110.903 no
C21 . C26 . H262 . 109.662 no
H261 . C26 . H262 . 106.959 no
C21 . C26 . H263 . 112.144 no
H261 . C26 . H263 . 108.327 no
H262 . C26 . H263 . 108.681 no
C23 . C27 . H271 . 111.856 no
C23 . C27 . H272 . 112.501 no
H271 . C27 . H272 . 104.094 no
C23 . C27 . H273 . 115.923 no
H271 . C27 . H273 . 106.237 no
H272 . C27 . H273 . 105.291 no
C25 . C28 . H281 . 109.779 no
C25 . C28 . H282 . 113.110 no
H281 . C28 . H282 . 107.624 no
C25 . C28 . H283 . 113.202 no
H281 . C28 . H283 . 107.021 no
H282 . C28 . H283 . 105.754 no
Sm1 . B1 . H1 . 55.0(12) no
Sm1 . B1 . H2 . 115.2(12) no
H1 . B1 . H2 . 109.6(17) no
Sm1 . B1 . H3 . 51.0(12) no
H1 . B1 . H3 . 104.5(17) no
H2 . B1 . H3 . 112.4(17) no
Sm1 . B1 . H4 . 135.6(12) no
H1 . B1 . H4 . 112.8(16) no
H2 . B1 . H4 . 109.1(17) no
H3 . B1 . H4 . 108.4(17) no
Sm1 . B2 . H5 . 64.7(13) no
Sm1 . B2 . H6 . 59.9(12) no
H5 . B2 . H6 . 104.6(18) no
Sm1 . B2 . H7 . 168.1(13) no
H5 . B2 . H7 . 112.3(17) no
H6 . B2 . H7 . 111.9(17) no
Sm1 . B2 . H8 . 73.8(13) no
H5 . B2 . H8 . 101.4(18) no
H6 . B2 . H8 . 107.5(17) no
H7 . B2 . H8 . 118.0(18) no
Sm1 . H1 . B1 . 102.5(14) no
Li1 . H2 . B1 . 109.1(15) no
Sm1 . H3 . B1 . 108.0(15) no
Li1 2_556 H4 . B1 . 105.2(15) no
Sm1 . H5 . Li1 . 110.6(10) no
Sm1 . H5 . B2 . 91.9(14) no
Li1 . H5 . B2 . 90.8(14) no
Sm1 . H6 . B2 . 95.8(14) no
Sm1 . H8 . B2 . 83.4(14) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Sm1 . N1 . 2.3110(15) yes
Sm1 . N2 . 2.2584(15) yes
Sm1 . N3 . 2.5898(15) yes
Sm1 . N4 . 2.6068(15) yes
Sm1 . B1 . 2.927(2) yes
Sm1 . B2 . 2.764(2) yes
Sm1 . H1 . 2.45(2) no
Sm1 . H3 . 2.39(2) no
Sm1 . H5 . 2.50(2) no
Sm1 . H6 . 2.40(2) no
Sm1 . H8 . 2.67(2) no
Li1 . C14 2_556 2.728(4) yes
Li1 . C15 2_556 2.537(4) yes
Li1 . C16 2_556 2.654(4) yes
Li1 . B1 . 2.637(5) yes
Li1 . B1 2_556 2.525(4) yes
Li1 . B2 . 2.432(4) yes
Li1 . H2 . 2.06(2) no
Li1 . H4 2_556 2.00(2) no
Li1 . H5 . 2.16(2) no
N1 . C1 . 1.468(2) yes
N1 . C11 . 1.407(2) yes
N2 . C3 . 1.457(2) yes
N2 . C20 . 1.430(2) yes
N3 . C2 . 1.481(2) yes
N3 . C4 . 1.486(2) yes
N3 . C5 . 1.468(3) yes
N4 . C6 . 1.344(2) yes
N4 . C10 . 1.349(2) yes
C1 . C2 . 1.519(3) yes
C1 . H11 . 0.974 no
C1 . H12 . 0.969 no
C2 . H21 . 0.978 no
C2 . H22 . 0.970 no
C3 . C4 . 1.522(3) yes
C3 . H31 . 0.983 no
C3 . H32 . 0.985 no
C4 . H41 . 0.989 no
C4 . H42 . 0.990 no
C5 . C6 . 1.507(3) yes
C5 . H51 . 0.982 no
C5 . H52 . 0.975 no
C6 . C7 . 1.391(3) yes
C7 . C8 . 1.382(3) yes
C7 . H71 . 0.969 no
C8 . C9 . 1.380(3) yes
C8 . H81 . 0.979 no
C9 . C10 . 1.381(3) yes
C9 . H91 . 0.957 no
C10 . H101 . 0.979 no
C11 . C12 . 1.419(3) yes
C11 . C16 . 1.418(2) yes
C12 . C13 . 1.394(3) yes
C12 . C17 . 1.505(3) yes
C13 . C14 . 1.391(3) yes
C13 . H131 . 0.967 no
C14 . C15 . 1.388(3) yes
C14 . C18 . 1.504(3) yes
C15 . C16 . 1.399(3) yes
C15 . H151 . 0.973 no
C16 . C19 . 1.500(3) yes
C17 . H171 . 0.963 no
C17 . H172 . 0.991 no
C17 . H173 . 0.985 no
C18 . H181 . 0.962 no
C18 . H182 . 0.954 no
C18 . H183 . 0.959 no
C19 . H191 . 0.962 no
C19 . H192 . 0.956 no
C19 . H193 . 0.975 no
C20 . C21 . 1.413(3) yes
C20 . C25 . 1.409(3) yes
C21 . C22 . 1.391(3) yes
C21 . C26 . 1.507(3) yes
C22 . C23 . 1.391(3) yes
C22 . H221 . 0.969 no
C23 . C24 . 1.390(3) yes
C23 . C27 . 1.510(3) yes
C24 . C25 . 1.399(3) yes
C24 . H241 . 0.979 no
C25 . C28 . 1.502(3) yes
C26 . H261 . 0.979 no
C26 . H262 . 0.967 no
C26 . H263 . 0.964 no
C27 . H271 . 0.963 no
C27 . H272 . 0.972 no
C27 . H273 . 0.973 no
C28 . H281 . 0.970 no
C28 . H282 . 0.964 no
C28 . H283 . 0.959 no
B1 . H1 . 1.15(2) no
B1 . H2 . 1.10(2) no
B1 . H3 . 1.10(2) no
B1 . H4 . 1.10(2) no
B2 . H5 . 1.10(2) no
B2 . H6 . 1.14(2) no
B2 . H7 . 1.11(2) no
B2 . H8 . 1.08(3) no
