#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:01:52 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179463 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/60/4336082.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_4336082
loop_
_publ_author_name
'Ahmed Al-Harbi'
'Yi Rong'
'Gerard Parkin'
_publ_section_title
;
 Synthesis and Structural Characterization of
 Bis(2-oxoimidazolyl)hydroborato Complexes: A New Class of Bidentate
 Oxygen-Donor Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10226
_journal_page_last               10228
_journal_paper_doi               10.1021/ic401658n
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C29 H50 B2 Cl2 Li2 N8 O4'
_chemical_formula_weight         681.17
_chemical_name_systematic
; 
 ? 
;
_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           SHELXL-97
_cell_angle_alpha                89.903(2)
_cell_angle_beta                 74.243(2)
_cell_angle_gamma                85.331(2)
_cell_formula_units_Z            2
_cell_length_a                   9.4956(11)
_cell_length_b                   12.2278(14)
_cell_length_c                   16.2888(18)
_cell_measurement_reflns_used    8155
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      30.58
_cell_measurement_theta_min      2.24
_cell_volume                     1813.8(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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      130(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0488
_diffrn_reflns_av_sigmaI/netI    0.0685
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            30106
_diffrn_reflns_theta_full        31.02
_diffrn_reflns_theta_max         31.02
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    0.223
_exptl_absorpt_correction_T_max  0.9889
_exptl_absorpt_correction_T_min  0.9360
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_description       Block
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.550
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         11448
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.1094
_refine_ls_R_factor_gt           0.0590
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0770P)²+0.0217P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1450
_refine_ls_wR_factor_ref         0.1694
_reflns_number_gt                6651
_reflns_number_total             11448
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic401658n_si_003.cif
_cod_data_source_block           tbbolidcms10
_cod_database_code               4336082
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
Li1 Li 0.9104(4) 0.4600(3) 0.0648(2) 0.0391(9) Uani 1 1 d .
Li2 Li 0.0773(4) 0.0595(3) 0.5349(2) 0.0330(8) Uani 1 1 d .
B1 B 0.8749(2) 0.25525(18) -0.02303(13) 0.0250(4) Uani 1 1 d .
H11 H 0.8458(18) 0.3449(14) -0.0324(11) 0.012(4) Uiso 1 1 d .
H12 H 0.852(2) 0.1983(17) -0.0684(14) 0.033(6) Uiso 1 1 d .
B2 B 0.0194(2) 0.28443(19) 0.50872(14) 0.0273(4) Uani 1 1 d .
H21 H -0.048(2) 0.3625(16) 0.5168(12) 0.025(5) Uiso 1 1 d .
H22 H -0.035(2) 0.2221(15) 0.5498(12) 0.019(5) Uiso 1 1 d .
N11 N 1.04237(16) 0.23440(12) -0.03366(9) 0.0214(3) Uani 1 1 d .
N12 N 1.27482(16) 0.25855(12) -0.04850(9) 0.0222(3) Uani 1 1 d .
N21 N 0.78117(16) 0.22188(12) 0.06539(9) 0.0239(3) Uani 1 1 d .
N22 N 0.64776(17) 0.23256(12) 0.19986(10) 0.0253(3) Uani 1 1 d .
N31 N 0.04738(17) 0.24873(12) 0.41350(10) 0.0248(3) Uani 1 1 d .
N32 N 0.08064(17) 0.15010(13) 0.29576(10) 0.0260(3) Uani 1 1 d .
N41 N 0.16625(17) 0.30210(12) 0.52997(10) 0.0255(3) Uani 1 1 d .
N42 N 0.36517(18) 0.27158(13) 0.57453(10) 0.0266(3) Uani 1 1 d .
O1 O 1.10179(14) 0.40851(10) -0.00218(8) 0.0270(3) Uani 1 1 d .
O2 O 0.78955(15) 0.37787(11) 0.14529(8) 0.0309(3) Uani 1 1 d .
O3 O 0.03513(14) 0.05953(10) 0.42626(8) 0.0273(3) Uani 1 1 d .
O4 O 0.23072(14) 0.12268(10) 0.56253(8) 0.0288(3) Uani 1 1 d .
C11 C 1.13605(19) 0.30876(14) -0.02575(11) 0.0219(4) Uani 1 1 d .
C12 C 1.1245(2) 0.13639(14) -0.06166(11) 0.0236(4) Uani 1 1 d .
H12A H 1.0865 0.0700 -0.0725 0.028 Uiso 1 1 calc R
C13 C 1.2660(2) 0.15030(14) -0.07106(11) 0.0244(4) Uani 1 1 d .
H13A H 1.3461 0.0961 -0.0898 0.029 Uiso 1 1 calc R
C14 C 1.4106(2) 0.30941(16) -0.04615(13) 0.0283(4) Uani 1 1 d .
C15 C 1.4028(3) 0.3371(2) 0.04588(15) 0.0442(6) Uani 1 1 d .
H15A H 1.3153 0.3871 0.0704 0.066 Uiso 1 1 calc R
H15B H 1.4907 0.3726 0.0479 0.066 Uiso 1 1 calc R
H15C H 1.3973 0.2697 0.0787 0.066 Uiso 1 1 calc R
C16 C 1.4256(2) 0.41085(18) -0.10142(17) 0.0447(6) Uani 1 1 d .
H16A H 1.4125 0.3923 -0.1572 0.067 Uiso 1 1 calc R
H16B H 1.5233 0.4365 -0.1090 0.067 Uiso 1 1 calc R
H16C H 1.3506 0.4689 -0.0735 0.067 Uiso 1 1 calc R
C17 C 1.5414(2) 0.22816(18) -0.08399(16) 0.0392(5) Uani 1 1 d .
H17A H 1.5410 0.2066 -0.1418 0.059 Uiso 1 1 calc R
H17B H 1.5358 0.1631 -0.0484 0.059 Uiso 1 1 calc R
H17C H 1.6323 0.2623 -0.0862 0.059 Uiso 1 1 calc R
C21 C 0.7441(2) 0.28636(15) 0.13747(12) 0.0246(4) Uani 1 1 d .
C22 C 0.7077(2) 0.12834(15) 0.08392(12) 0.0265(4) Uani 1 1 d .
H22A H 0.7140 0.0692 0.0450 0.032 Uiso 1 1 calc R
C23 C 0.6262(2) 0.13366(15) 0.16504(12) 0.0269(4) Uani 1 1 d .
H23A H 0.5649 0.0798 0.1936 0.032 Uiso 1 1 calc R
C24 C 0.5727(2) 0.27889(16) 0.28660(12) 0.0293(4) Uani 1 1 d .
C25 C 0.6872(2) 0.30029(19) 0.33326(13) 0.0367(5) Uani 1 1 d .
H25A H 0.7528 0.3530 0.3014 0.055 Uiso 1 1 calc R
H25B H 0.7446 0.2313 0.3378 0.055 Uiso 1 1 calc R
H25C H 0.6379 0.3303 0.3905 0.055 Uiso 1 1 calc R
C26 C 0.4830(2) 0.38524(17) 0.27791(14) 0.0384(5) Uani 1 1 d .
H26A H 0.5490 0.4390 0.2482 0.058 Uiso 1 1 calc R
H26B H 0.4289 0.4143 0.3347 0.058 Uiso 1 1 calc R
H26C H 0.4136 0.3708 0.2452 0.058 Uiso 1 1 calc R
C27 C 0.4707(2) 0.19628(18) 0.33543(13) 0.0369(5) Uani 1 1 d .
H27A H 0.5285 0.1277 0.3406 0.055 Uiso 1 1 calc R
H27B H 0.3985 0.1818 0.3046 0.055 Uiso 1 1 calc R
H27C H 0.4197 0.2263 0.3925 0.055 Uiso 1 1 calc R
C31 C 0.05239(19) 0.14586(15) 0.38253(11) 0.0237(4) Uani 1 1 d .
C32 C 0.0713(2) 0.31892(16) 0.34488(13) 0.0307(4) Uani 1 1 d .
H32A H 0.0733 0.3963 0.3484 0.037 Uiso 1 1 calc R
C33 C 0.0910(2) 0.26007(16) 0.27341(13) 0.0316(4) Uani 1 1 d .
H33A H 0.1088 0.2878 0.2173 0.038 Uiso 1 1 calc R
C34 C 0.0913(2) 0.05392(16) 0.23800(12) 0.0296(4) Uani 1 1 d .
C35 C 0.1395(3) 0.0902(2) 0.14592(13) 0.0510(7) Uani 1 1 d .
H35A H 0.2355 0.1199 0.1350 0.076 Uiso 1 1 calc R
H35B H 0.0673 0.1469 0.1359 0.076 Uiso 1 1 calc R
H35C H 0.1468 0.0271 0.1075 0.076 Uiso 1 1 calc R
C36 C 0.2053(3) -0.03369(19) 0.25297(15) 0.0418(5) Uani 1 1 d .
H36A H 0.3003 -0.0027 0.2432 0.063 Uiso 1 1 calc R
H36B H 0.2148 -0.0960 0.2135 0.063 Uiso 1 1 calc R
H36C H 0.1740 -0.0587 0.3118 0.063 Uiso 1 1 calc R
C37 C -0.0582(2) 0.00929(18) 0.25409(13) 0.0355(5) Uani 1 1 d .
H37A H -0.1275 0.0649 0.2397 0.053 Uiso 1 1 calc R
H37B H -0.0937 -0.0090 0.3144 0.053 Uiso 1 1 calc R
H37C H -0.0499 -0.0568 0.2186 0.053 Uiso 1 1 calc R
C41 C 0.2517(2) 0.22283(15) 0.55603(11) 0.0240(4) Uani 1 1 d .
C42 C 0.2280(2) 0.40076(16) 0.53120(13) 0.0305(4) Uani 1 1 d .
H42A H 0.1907 0.4697 0.5154 0.037 Uiso 1 1 calc R
C43 C 0.3484(2) 0.38314(16) 0.55812(13) 0.0306(4) Uani 1 1 d .
H43A H 0.4114 0.4369 0.5649 0.037 Uiso 1 1 calc R
C44 C 0.4776(2) 0.21482(16) 0.61198(12) 0.0287(4) Uani 1 1 d .
C45 C 0.5649(3) 0.12434(18) 0.55105(15) 0.0412(5) Uani 1 1 d .
H45A H 0.4983 0.0721 0.5408 0.062 Uiso 1 1 calc R
H45B H 0.6375 0.0861 0.5761 0.062 Uiso 1 1 calc R
H45C H 0.6153 0.1564 0.4969 0.062 Uiso 1 1 calc R
C46 C 0.5803(3) 0.29766(19) 0.62618(16) 0.0431(5) Uani 1 1 d .
H46A H 0.6271 0.3307 0.5717 0.065 Uiso 1 1 calc R
H46B H 0.6559 0.2605 0.6495 0.065 Uiso 1 1 calc R
H46C H 0.5241 0.3552 0.6665 0.065 Uiso 1 1 calc R
C47 C 0.3985(3) 0.1677(2) 0.69749(14) 0.0415(5) Uani 1 1 d .
H47A H 0.3324 0.1144 0.6883 0.062 Uiso 1 1 calc R
H47B H 0.3415 0.2273 0.7354 0.062 Uiso 1 1 calc R
H47C H 0.4710 0.1314 0.7236 0.062 Uiso 1 1 calc R
C1 C 1.0106(3) 0.65976(19) 0.24370(15) 0.0447(6) Uani 1 1 d .
H1A H 0.9622 0.6974 0.2991 0.054 Uiso 1 1 calc R
H1B H 1.0244 0.7156 0.1988 0.054 Uiso 1 1 calc R
Cl1 Cl 0.89777(7) 0.56204(5) 0.22302(4) 0.05081(18) Uani 1 1 d .
Cl2 Cl 1.18196(8) 0.59739(7) 0.24633(5) 0.0682(2) Uani 1 1 d .
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'
Li Li -0.0003 0.0001 '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'
Cl Cl 0.1484 0.1585 '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
O2 Li1 O1 124.38(19) . .
O2 Li1 O1 139.2(2) . 2_765
O1 Li1 O1 95.28(16) . 2_765
O2 Li1 H11 83.4(4) . .
O1 Li1 H11 80.7(4) . .
O1 Li1 H11 95.4(5) 2_765 .
O2 Li1 Li1 169.0(3) . 2_765
O1 Li1 Li1 47.82(12) . 2_765
O1 Li1 Li1 47.47(12) 2_765 2_765
H11 Li1 Li1 87.2(5) . 2_765
O2 Li1 Cl1 75.52(13) . .
O1 Li1 Cl1 115.47(18) . .
O1 Li1 Cl1 97.18(15) 2_765 .
H11 Li1 Cl1 158.3(4) . .
Li1 Li1 Cl1 114.3(2) 2_765 .
O4 Li2 O3 135.9(2) . 2_556
O4 Li2 O3 127.19(19) . .
O3 Li2 O3 93.11(15) 2_556 .
O4 Li2 Li2 163.9(3) . 2_556
O3 Li2 Li2 47.12(11) 2_556 2_556
O3 Li2 Li2 45.99(11) . 2_556
O4 Li2 C31 107.59(15) . .
O3 Li2 C31 115.47(15) 2_556 .
O3 Li2 C31 23.90(7) . .
Li2 Li2 C31 68.83(14) 2_556 .
O4 Li2 C41 21.87(7) . .
O3 Li2 C41 152.71(17) 2_556 .
O3 Li2 C41 114.15(15) . .
Li2 Li2 C41 160.1(2) 2_556 .
C31 Li2 C41 91.35(11) . .
O4 Li2 B2 76.90(12) . .
O3 Li2 B2 136.24(19) 2_556 .
O3 Li2 B2 77.29(13) . .
Li2 Li2 B2 111.0(2) 2_556 .
C31 Li2 B2 55.66(9) . .
C41 Li2 B2 55.07(9) . .
O4 Li2 H21 81.2(3) . .
O3 Li2 H21 129.6(3) 2_556 .
O3 Li2 H21 78.4(3) . .
Li2 Li2 H21 108.2(3) 2_556 .
C31 Li2 H21 58.3(3) . .
C41 Li2 H21 59.6(3) . .
B2 Li2 H21 6.9(3) . .
H12 B1 H11 115.5(14) . .
H12 B1 N21 105.0(11) . .
H11 B1 N21 108.7(9) . .
H12 B1 N11 104.9(11) . .
H11 B1 N11 109.9(9) . .
N21 B1 N11 112.81(15) . .
H21 B2 H22 111.8(14) . .
H21 B2 N31 106.0(10) . .
H22 B2 N31 109.9(10) . .
H21 B2 N41 109.1(10) . .
H22 B2 N41 109.0(10) . .
N31 B2 N41 110.98(16) . .
H21 B2 Li2 155.0(10) . .
H22 B2 Li2 43.4(10) . .
N31 B2 Li2 84.61(13) . .
N41 B2 Li2 87.00(13) . .
C11 N11 C12 107.69(15) . .
C11 N11 B1 127.35(15) . .
C12 N11 B1 124.69(15) . .
C11 N12 C13 107.83(14) . .
C11 N12 C14 125.98(15) . .
C13 N12 C14 126.15(15) . .
C21 N21 C22 107.56(15) . .
C21 N21 B1 125.25(15) . .
C22 N21 B1 126.86(16) . .
C21 N22 C23 107.98(15) . .
C21 N22 C24 124.60(15) . .
C23 N22 C24 127.25(15) . .
C31 N31 C32 107.67(15) . .
C31 N31 B2 126.95(15) . .
C32 N31 B2 125.38(16) . .
C31 N32 C33 107.47(16) . .
C31 N32 C34 125.01(15) . .
C33 N32 C34 127.48(15) . .
C41 N41 C42 107.95(16) . .
C41 N41 B2 124.99(16) . .
C42 N41 B2 126.94(16) . .
C41 N42 C43 107.66(15) . .
C41 N42 C44 125.05(15) . .
C43 N42 C44 127.12(15) . .
C11 O1 Li1 122.46(15) . .
C11 O1 Li1 132.13(17) . 2_765
Li1 O1 Li1 84.71(16) . 2_765
C21 O2 Li1 129.72(17) . .
C31 O3 Li2 148.46(16) . 2_556
C31 O3 Li2 118.36(15) . .
Li2 O3 Li2 86.89(15) 2_556 .
C41 O4 Li2 124.64(16) . .
O1 C11 N11 126.29(16) . .
O1 C11 N12 125.51(16) . .
N11 C11 N12 108.20(15) . .
C13 C12 N11 108.81(16) . .
C12 C13 N12 107.48(15) . .
N12 C14 C17 108.53(15) . .
N12 C14 C15 108.89(16) . .
C17 C14 C15 110.28(18) . .
N12 C14 C16 109.15(16) . .
C17 C14 C16 108.00(18) . .
C15 C14 C16 111.92(18) . .
O2 C21 N21 126.06(16) . .
O2 C21 N22 126.31(17) . .
N21 C21 N22 107.63(15) . .
C23 C22 N21 109.55(16) . .
C22 C23 N22 107.27(16) . .
N22 C24 C26 108.85(16) . .
N22 C24 C25 109.39(16) . .
C26 C24 C25 110.47(18) . .
N22 C24 C27 108.70(16) . .
C26 C24 C27 109.58(17) . .
C25 C24 C27 109.82(17) . .
O3 C31 N31 125.93(16) . .
O3 C31 N32 125.68(17) . .
N31 C31 N32 108.38(15) . .
O3 C31 Li2 37.74(10) . .
N31 C31 Li2 90.83(13) . .
N32 C31 Li2 155.49(15) . .
C33 C32 N31 108.85(17) . .
C32 C33 N32 107.61(17) . .
N32 C34 C35 109.08(16) . .
N32 C34 C37 109.50(16) . .
C35 C34 C37 108.81(17) . .
N32 C34 C36 109.51(16) . .
C35 C34 C36 108.93(19) . .
C37 C34 C36 110.97(17) . .
O4 C41 N41 126.20(17) . .
O4 C41 N42 126.01(17) . .
N41 C41 N42 107.79(16) . .
O4 C41 Li2 33.49(11) . .
N41 C41 Li2 92.72(13) . .
N42 C41 Li2 159.48(15) . .
C43 C42 N41 108.89(17) . .
C42 C43 N42 107.69(17) . .
N42 C44 C45 109.48(16) . .
N42 C44 C46 109.08(16) . .
C45 C44 C46 109.56(18) . .
N42 C44 C47 108.36(16) . .
C45 C44 C47 110.83(18) . .
C46 C44 C47 109.51(17) . .
Cl1 C1 Cl2 110.90(13) . .
C1 Cl1 Li1 128.05(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Li1 O2 1.846(4) .
Li1 O1 1.905(4) .
Li1 O1 1.916(4) 2_765
Li1 H11 2.353(17) .
Li1 Li1 2.574(7) 2_765
Li1 Cl1 2.834(4) .
Li2 O4 1.860(3) .
Li2 O3 1.882(3) 2_556
Li2 O3 1.918(4) .
Li2 Li2 2.613(6) 2_556
Li2 C31 2.757(4) .
Li2 C41 2.774(4) .
Li2 B2 2.815(4) .
Li2 H21 3.83(2) .
B1 H12 1.09(2) .
B1 H11 1.129(17) .
B1 N21 1.547(2) .
B1 N11 1.552(3) .
B2 H21 1.094(19) .
B2 H22 1.083(18) .
B2 N31 1.558(3) .
B2 N41 1.557(3) .
N11 C11 1.352(2) .
N11 C12 1.382(2) .
N12 C11 1.362(2) .
N12 C13 1.389(2) .
N12 C14 1.486(2) .
N21 C21 1.363(2) .
N21 C22 1.378(2) .
N22 C21 1.376(2) .
N22 C23 1.390(2) .
N22 C24 1.488(2) .
N31 C31 1.349(2) .
N31 C32 1.389(2) .
N32 C31 1.367(2) .
N32 C33 1.397(2) .
N32 C34 1.487(2) .
N41 C41 1.355(2) .
N41 C42 1.386(2) .
N42 C41 1.375(2) .
N42 C43 1.394(2) .
N42 C44 1.491(2) .
O1 C11 1.269(2) .
O1 Li1 1.916(4) 2_765
O2 C21 1.250(2) .
O3 C31 1.269(2) .
O3 Li2 1.882(3) 2_556
O4 C41 1.256(2) .
C12 C13 1.336(3) .
C14 C17 1.515(3) .
C14 C15 1.518(3) .
C14 C16 1.525(3) .
C22 C23 1.336(3) .
C24 C26 1.523(3) .
C24 C25 1.525(3) .
C24 C27 1.526(3) .
C32 C33 1.331(3) .
C34 C35 1.521(3) .
C34 C37 1.518(3) .
C34 C36 1.528(3) .
C42 C43 1.333(3) .
C44 C45 1.518(3) .
C44 C46 1.522(3) .
C44 C47 1.528(3) .
C1 Cl1 1.759(2) .
C1 Cl2 1.751(3) .
