#------------------------------------------------------------------------------
#$Date: 2019-11-23 16:22:52 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233987 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/94/4349436.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_4349436
loop_
_publ_author_name
'Harmgarth, Nicole'
'Liebing, Phil'
'Zörner, Florian'
'Silinskas, Mindaugas'
'Burte, Edmund P.'
'Edelmann, Frank T.'
_publ_section_title
;
 Synthesis and Crystal Structures of the First Antimony(III) Aziridinides.
;
_journal_issue                   8
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4267
_journal_page_last               4270
_journal_paper_doi               10.1021/acs.inorgchem.7b00523
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety         'C16 H32 Cl2 Li3 N4 O2 Sb, C4 H8 O'
_chemical_formula_sum            'C20 H40 Cl2 Li3 N4 O3 Sb'
_chemical_formula_weight         598.03
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/4
_cell_angle_alpha                102.187(3)
_cell_angle_beta                 111.543(3)
_cell_angle_gamma                107.316(3)
_cell_formula_units_Z            2
_cell_length_a                   11.5142(5)
_cell_length_b                   12.0844(5)
_cell_length_c                   12.4101(5)
_cell_measurement_reflns_used    16064
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      29.167
_cell_measurement_theta_min      1.894
_cell_volume                     1430.06(12)
_computing_cell_refinement       'X-Area (STOE & Cie, 2002)'
_computing_data_collection       'X-Area (STOE & Cie, 2002)'
_computing_data_reduction        'X-Area and X-Red (STOE & Cie, 2002)'
_computing_molecular_graphics    'Diamond (Brandenburg, 1999)'
_computing_publication_material  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SIR-97 (Altamore et al., 1997)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11916
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.994
_diffrn_reflns_theta_min         2.073
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.177
_exptl_absorpt_correction_T_max  0.8878
_exptl_absorpt_correction_T_min  0.7163
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-Area and X-Red (STOE & Cie, 2002)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_description       plate
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.130
_refine_diff_density_max         1.106
_refine_diff_density_min         -0.915
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       0.0040(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.181
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         5600
_refine_ls_number_restraints     70
_refine_ls_restrained_S_all      1.199
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0433
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0250P)²+5.6630P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1072
_refine_ls_wR_factor_ref         0.1089
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5051
_reflns_number_total             5600
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic7b00523_si_002.cif
_cod_data_source_block           li0050
_cod_original_cell_volume        1430.06(11)
_cod_database_code               4349436
_shelx_shelxl_version_number     2016/4
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.705
_shelx_estimated_absorpt_t_max   0.862
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8319(5) 1.0264(4) 0.7096(5) 0.0305(10) Uani 1 1 d . . . . .
H1 H 0.928336 1.038584 0.754663 0.037 Uiso 1 1 calc R U . . .
H2 H 0.815689 1.102799 0.726400 0.037 Uiso 1 1 calc R U . . .
C2 C 0.7467(5) 0.9305(5) 0.5831(4) 0.0303(10) Uani 1 1 d . . . . .
H4 H 0.677538 0.947227 0.520931 0.036 Uiso 1 1 calc R U . . .
H3 H 0.790146 0.883035 0.549184 0.036 Uiso 1 1 calc R U . . .
C3 C 0.5198(6) 0.7457(5) 0.8662(5) 0.0407(13) Uani 1 1 d . . . . .
H6 H 0.488960 0.806231 0.900834 0.049 Uiso 1 1 calc R U . . .
H5 H 0.573684 0.716244 0.926874 0.049 Uiso 1 1 calc R U . . .
C4 C 0.4277(5) 0.6560(5) 0.7358(5) 0.0371(12) Uani 1 1 d . . . . .
H7 H 0.424735 0.571162 0.715659 0.044 Uiso 1 1 calc R U . . .
H8 H 0.339967 0.661195 0.689606 0.044 Uiso 1 1 calc R U . . .
C5 C 0.2958(6) 0.7181(5) 0.4651(5) 0.0448(14) Uani 1 1 d . . . . .
H10 H 0.261099 0.758164 0.516869 0.054 Uiso 1 1 calc R U . . .
H9 H 0.233751 0.631035 0.409117 0.054 Uiso 1 1 calc R U . . .
C6 C 0.3776(6) 0.7960(5) 0.4206(5) 0.0412(13) Uani 1 1 d . . . . .
H11 H 0.367877 0.757790 0.337157 0.049 Uiso 1 1 calc R U . . .
H12 H 0.395268 0.885123 0.445082 0.049 Uiso 1 1 calc R U . . .
C7 C 0.6392(6) 1.0846(5) 0.9602(5) 0.0390(12) Uani 1 1 d . . . . .
H13 H 0.675580 1.106165 1.051086 0.047 Uiso 1 1 calc R U . . .
H14 H 0.539066 1.058527 0.913771 0.047 Uiso 1 1 calc R U . . .
C8 C 0.7260(6) 1.1541(5) 0.9151(5) 0.0384(12) Uani 1 1 d . . . . .
H16 H 0.680737 1.172093 0.840180 0.046 Uiso 1 1 calc R U . . .
H15 H 0.817261 1.219734 0.977506 0.046 Uiso 1 1 calc R U . . .
C9 C 0.5822(7) 0.6773(6) 0.2829(5) 0.0490(15) Uani 1 1 d . . . . .
H17 H 0.669978 0.674195 0.332859 0.059 Uiso 1 1 calc R U . . .
H18 H 0.592186 0.764241 0.309870 0.059 Uiso 1 1 calc R U . . .
C10 C 0.5424(9) 0.6292(9) 0.1479(6) 0.085(3) Uani 1 1 d . . . . .
H20 H 0.574786 0.698033 0.120128 0.102 Uiso 1 1 calc R U . . .
H19 H 0.581337 0.568989 0.129842 0.102 Uiso 1 1 calc R U . . .
C11 C 0.3952(8) 0.5698(8) 0.0877(6) 0.073(2) Uani 1 1 d . . . . .
H21 H 0.361223 0.497942 0.011530 0.088 Uiso 1 1 calc R U . . .
H22 H 0.356102 0.628916 0.064413 0.088 Uiso 1 1 calc R U . . .
C12 C 0.3552(6) 0.5282(6) 0.1768(5) 0.0459(14) Uani 1 1 d . . . . .
H24 H 0.275952 0.545301 0.175633 0.055 Uiso 1 1 calc R U . . .
H23 H 0.329859 0.437818 0.156162 0.055 Uiso 1 1 calc R U . . .
C13A C 0.8015(6) 0.9563(7) 1.2060(6) 0.0546(16) Uani 0.36(3) 1 d . U P A 1
H25A H 0.788428 0.872390 1.159760 0.066 Uiso 0.36(3) 1 calc R U P A 1
H26A H 0.709883 0.957759 1.180003 0.066 Uiso 0.36(3) 1 calc R U P A 1
C13B C 0.8015(6) 0.9563(7) 1.2060(6) 0.0546(16) Uani 0.64(3) 1 d . U P A 2
H25B H 0.823129 0.882528 1.199186 0.066 Uiso 0.64(3) 1 calc R U P A 2
H26B H 0.701928 0.929668 1.154768 0.066 Uiso 0.64(3) 1 calc R U P A 2
C14B C 0.8521(16) 1.0366(19) 1.3452(13) 0.064(3) Uani 0.64(3) 1 d . U P A 2
H27B H 0.776038 1.015280 1.367206 0.076 Uiso 0.64(3) 1 calc R U P A 2
H28B H 0.927365 1.021429 1.401729 0.076 Uiso 0.64(3) 1 calc R U P A 2
C14A C 0.863(2) 0.978(3) 1.336(2) 0.059(5) Uani 0.36(3) 1 d . U P A 1
H27A H 0.934988 0.946896 1.360610 0.071 Uiso 0.36(3) 1 calc R U P A 1
H28A H 0.794115 0.943002 1.363252 0.071 Uiso 0.36(3) 1 calc R U P A 1
C15B C 0.8996(17) 1.1646(18) 1.3551(14) 0.071(4) Uani 0.64(3) 1 d . U P A 2
H29B H 0.823198 1.191030 1.330955 0.085 Uiso 0.64(3) 1 calc R U P A 2
H30B H 0.970805 1.220208 1.440502 0.085 Uiso 0.64(3) 1 calc R U P A 2
C15A C 0.919(3) 1.114(3) 1.379(2) 0.058(5) Uani 0.36(3) 1 d . U P A 1
H29A H 1.003946 1.149702 1.458810 0.069 Uiso 0.36(3) 1 calc R U P A 1
H30A H 0.852019 1.143131 1.393397 0.069 Uiso 0.36(3) 1 calc R U P A 1
C16A C 0.9534(8) 1.1633(7) 1.2716(6) 0.0587(17) Uani 0.36(3) 1 d . U P A 1
H31A H 0.914966 1.223763 1.251414 0.070 Uiso 0.36(3) 1 calc R U P A 1
H32A H 1.052759 1.198638 1.296479 0.070 Uiso 0.36(3) 1 calc R U P A 1
C16B C 0.9534(8) 1.1633(7) 1.2716(6) 0.0587(17) Uani 0.64(3) 1 d . U P A 2
H31B H 1.051723 1.180413 1.314894 0.070 Uiso 0.64(3) 1 calc R U P A 2
H32B H 0.945640 1.229149 1.237194 0.070 Uiso 0.64(3) 1 calc R U P A 2
C17 C 0.0679(12) 0.3337(9) -0.2283(12) 0.105(3) Uani 1 1 d D U . . .
H34 H 0.125826 0.296616 -0.182209 0.126 Uiso 1 1 calc R U . . .
H33 H -0.006039 0.267559 -0.307643 0.126 Uiso 1 1 calc R U . . .
C18 C 0.0087(11) 0.3818(8) -0.1566(11) 0.101(3) Uani 1 1 d D U . . .
H35 H 0.049326 0.380247 -0.071764 0.121 Uiso 1 1 calc R U . . .
H36 H -0.091741 0.333219 -0.196852 0.121 Uiso 1 1 calc R U . . .
C19 C 0.0415(11) 0.5072(9) -0.1534(11) 0.107(3) Uani 1 1 d D U . . .
H38 H 0.107459 0.566259 -0.067704 0.129 Uiso 1 1 calc R U . . .
H37 H -0.042483 0.522790 -0.179514 0.129 Uiso 1 1 calc R U . . .
C20 C 0.1006(11) 0.5256(9) -0.2360(12) 0.101(3) Uani 1 1 d D U . . .
H40 H 0.179694 0.607365 -0.198297 0.121 Uiso 1 1 calc R U . . .
H39 H 0.031964 0.519641 -0.316274 0.121 Uiso 1 1 calc R U . . .
LI1 Li 0.7306(8) 0.7629(7) 0.7505(7) 0.0264(16) Uani 1 1 d . . . . .
LI2 Li 0.4810(8) 0.6037(7) 0.4591(7) 0.0294(17) Uani 1 1 d . . . . .
LI3 Li 0.8756(8) 1.0126(7) 1.0075(7) 0.0278(16) Uani 1 1 d . . . . .
N1 N 0.7234(4) 0.9087(3) 0.6868(3) 0.0220(7) Uani 1 1 d . . . . .
N2 N 0.5551(4) 0.7595(3) 0.7671(3) 0.0239(8) Uani 1 1 d . . . . .
N3 N 0.4398(4) 0.7511(3) 0.5178(3) 0.0262(8) Uani 1 1 d . . . . .
N4 N 0.7034(4) 1.0260(3) 0.9000(3) 0.0239(8) Uani 1 1 d . . . . .
O1 O 0.4730(4) 0.5972(3) 0.2968(3) 0.0371(8) Uani 1 1 d . . . . .
O2 O 0.8812(4) 1.0455(3) 1.1734(3) 0.0347(8) Uani 1 1 d . . . . .
O3 O 0.1439(9) 0.4238(8) -0.2518(10) 0.140(3) Uani 1 1 d D U . . .
SB Sb 0.55050(3) 0.90332(3) 0.70324(3) 0.02254(12) Uani 1 1 d . . . . .
CL1 Cl 0.68710(11) 0.59414(10) 0.58471(10) 0.0273(2) Uani 1 1 d . . . . .
CL2 Cl 0.91040(11) 0.82965(10) 0.95094(10) 0.0262(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'
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'
Sb Sb -0.5866 1.5461 '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
N1 C1 C2 59.5(3) . .
N1 C2 C1 60.0(3) . .
N2 C3 C4 59.6(3) . .
N2 C4 C3 58.8(3) . .
N3 C5 C6 60.7(3) . .
N3 C6 C5 58.3(3) . .
N4 C7 C8 59.9(3) . .
N4 C8 C7 59.8(3) . .
O1 C9 C10 105.4(5) . .
C11 C10 C9 104.6(6) . .
C10 C11 C12 106.9(6) . .
O1 C12 C11 106.1(5) . .
O2 C13A C14A 113.1(12) . .
O2 C13B C14B 99.6(8) . .
C15B C14B C13B 106.5(10) . .
C13A C14A C15A 96.9(19) . .
C16B C15B C14B 102.2(11) . .
C14A C15A C16A 109.7(16) . .
O2 C16A C15A 96.8(11) . .
C15B C16B O2 109.9(9) . .
O3 C17 C18 110.8(8) . .
C17 C18 C19 104.0(9) . .
C18 C19 C20 109.1(9) . .
C19 C20 O3 102.7(8) . .
N1 LI1 N2 85.8(3) . .
N1 LI1 CL2 112.8(3) . .
N2 LI1 CL2 108.0(3) . .
N1 LI1 CL1 107.8(3) . .
N2 LI1 CL1 113.7(3) . .
CL2 LI1 CL1 122.8(3) . .
N1 LI1 SB 42.80(18) . .
N2 LI1 SB 42.95(18) . .
CL2 LI1 SB 118.5(3) . .
CL1 LI1 SB 118.7(3) . .
N1 LI1 LI3 75.4(3) . .
N2 LI1 LI3 80.7(3) . .
CL2 LI1 LI3 45.39(19) . .
CL1 LI1 LI3 165.2(3) . .
SB LI1 LI3 73.7(2) . .
N1 LI1 LI2 79.7(3) . .
N2 LI1 LI2 77.3(3) . .
CL2 LI1 LI2 166.4(4) . .
CL1 LI1 LI2 45.1(2) . .
SB LI1 LI2 74.1(2) . .
LI3 LI1 LI2 147.8(3) . .
N1 LI1 N4 54.7(2) . .
N2 LI1 N4 56.2(2) . .
CL2 LI1 N4 79.2(2) . .
CL1 LI1 N4 157.7(3) . .
SB LI1 N4 39.43(11) . .
LI3 LI1 N4 34.34(17) . .
LI2 LI1 N4 113.6(3) . .
O1 LI2 N3 105.7(4) . .
O1 LI2 CL1 109.0(4) . .
N3 LI2 CL1 120.0(4) . .
O1 LI2 CL1 103.9(3) . 2_666
N3 LI2 CL1 115.0(4) . 2_666
CL1 LI2 CL1 102.1(3) . 2_666
O1 LI2 LI2 116.7(5) . 2_666
N3 LI2 LI2 137.2(5) . 2_666
CL1 LI2 LI2 51.3(2) . 2_666
CL1 LI2 LI2 50.8(2) 2_666 2_666
O1 LI2 LI1 132.7(4) . .
N3 LI2 LI1 76.0(3) . .
CL1 LI2 LI1 44.59(19) . .
CL1 LI2 LI1 118.4(3) 2_666 .
LI2 LI2 LI1 79.3(3) 2_666 .
O2 LI3 N4 104.5(4) . .
O2 LI3 CL2 109.4(4) . .
N4 LI3 CL2 120.8(4) . .
O2 LI3 CL2 103.2(3) . 2_777
N4 LI3 CL2 116.3(4) . 2_777
CL2 LI3 CL2 101.2(3) . 2_777
O2 LI3 LI3 116.2(4) . 2_777
N4 LI3 LI3 138.8(5) . 2_777
CL2 LI3 LI3 51.2(2) . 2_777
CL2 LI3 LI3 50.0(2) 2_777 2_777
O2 LI3 LI1 135.3(4) . .
N4 LI3 LI1 77.1(3) . .
CL2 LI3 LI1 44.77(19) . .
CL2 LI3 LI1 116.1(3) 2_777 .
LI3 LI3 LI1 78.2(3) 2_777 .
C2 N1 C1 60.5(3) . .
C2 N1 SB 122.9(3) . .
C1 N1 SB 121.8(3) . .
C2 N1 LI1 128.0(4) . .
C1 N1 LI1 132.0(4) . .
SB N1 LI1 93.6(3) . .
C3 N2 C4 61.5(3) . .
C3 N2 SB 122.4(3) . .
C4 N2 SB 120.8(3) . .
C3 N2 LI1 129.5(4) . .
C4 N2 LI1 131.6(4) . .
SB N2 LI1 93.3(3) . .
C5 N3 C6 61.0(4) . .
C5 N3 LI2 111.4(4) . .
C6 N3 LI2 114.5(4) . .
C5 N3 SB 111.0(3) . .
C6 N3 SB 110.3(3) . .
LI2 N3 SB 128.9(3) . .
C7 N4 C8 60.4(4) . .
C7 N4 LI3 118.4(4) . .
C8 N4 LI3 111.6(4) . .
C7 N4 SB 110.0(3) . .
C8 N4 SB 109.3(3) . .
LI3 N4 SB 127.3(3) . .
C7 N4 LI1 151.5(3) . .
C8 N4 LI1 146.1(3) . .
LI3 N4 LI1 68.5(3) . .
SB N4 LI1 59.01(15) . .
C9 O1 C12 109.2(4) . .
C9 O1 LI2 123.2(4) . .
C12 O1 LI2 127.0(4) . .
C16A O2 C13A 110.4(5) . .
C16B O2 C13B 110.4(5) . .
C16B O2 LI3 125.1(4) . .
C16A O2 LI3 125.1(4) . .
C13A O2 LI3 124.2(4) . .
C13B O2 LI3 124.2(4) . .
C17 O3 C20 107.9(8) . .
N1 SB N2 87.34(15) . .
N1 SB N3 84.18(14) . .
N2 SB N3 83.07(14) . .
N1 SB N4 82.93(14) . .
N2 SB N4 84.68(14) . .
N3 SB N4 162.59(14) . .
N1 SB LI1 43.59(18) . .
N2 SB LI1 43.75(18) . .
N3 SB LI1 81.03(17) . .
N4 SB LI1 81.56(17) . .
LI1 CL1 LI2 90.4(3) . .
LI1 CL1 LI2 117.7(3) . 2_666
LI2 CL1 LI2 77.9(3) . 2_666
LI1 CL2 LI3 89.8(3) . .
LI1 CL2 LI3 115.4(3) . 2_777
LI3 CL2 LI3 78.8(3) . 2_777
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.474(6) .
C1 C2 1.482(7) .
C2 N1 1.466(6) .
C3 N2 1.455(6) .
C3 C4 1.495(8) .
C4 N2 1.466(6) .
C5 N3 1.426(7) .
C5 C6 1.466(9) .
C6 N3 1.462(6) .
C7 N4 1.449(6) .
C7 C8 1.458(8) .
C8 N4 1.450(6) .
C9 O1 1.433(7) .
C9 C10 1.490(8) .
C10 C11 1.438(11) .
C11 C12 1.469(9) .
C12 O1 1.439(6) .
C13A O2 1.426(7) .
C13A C14A 1.43(2) .
C13B O2 1.426(7) .
C13B C14B 1.575(17) .
C14B C15B 1.44(2) .
C14A C15A 1.47(3) .
C15B C16B 1.389(15) .
C15A C16A 1.70(3) .
C16A O2 1.422(7) .
C16B O2 1.422(7) .
C17 O3 1.338(11) .
C17 C18 1.434(12) .
C18 C19 1.436(11) .
C19 C20 1.443(12) .
C20 O3 1.462(11) .
LI1 N1 2.089(9) .
LI1 N2 2.095(9) .
LI1 CL2 2.346(8) .
LI1 CL1 2.347(8) .
LI1 SB 3.024(8) .
LI1 LI3 3.330(11) .
LI1 LI2 3.343(11) .
LI1 N4 3.489(9) .
LI2 O1 1.966(9) .
LI2 N3 2.034(9) .
LI2 CL1 2.366(8) .
LI2 CL1 2.384(8) 2_666
LI2 LI2 2.984(17) 2_666
LI3 O2 1.986(8) .
LI3 N4 2.019(9) .
LI3 CL2 2.371(8) .
LI3 CL2 2.414(8) 2_777
LI3 LI3 3.036(16) 2_777
N1 SB 2.059(4) .
N2 SB 2.064(4) .
N3 SB 2.228(4) .
N4 SB 2.240(4) .
CL1 LI2 2.384(8) 2_666
CL2 LI3 2.413(8) 2_777
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
O1 C9 C10 C11 26.9(10)
C9 C10 C11 C12 -27.5(10)
C10 C11 C12 O1 18.0(9)
O2 C13B C14B C15B 24.8(12)
O2 C13A C14A C15A 37(2)
C13B C14B C15B C16B -33.7(15)
C13A C14A C15A C16A -29(2)
C14A C15A C16A O2 12.8(19)
C14B C15B C16B O2 30.3(16)
O3 C17 C18 C19 7.6(14)
C17 C18 C19 C20 8.1(13)
C18 C19 C20 O3 -19.1(12)
C1 C2 N1 SB 110.7(4)
C1 C2 N1 LI1 -122.3(5)
C2 C1 N1 SB -112.6(4)
C2 C1 N1 LI1 116.3(5)
C4 C3 N2 SB 110.2(4)
C4 C3 N2 LI1 -122.2(5)
C3 C4 N2 SB -112.7(4)
C3 C4 N2 LI1 119.1(5)
C6 C5 N3 LI2 -107.0(4)
C6 C5 N3 SB 102.2(4)
C5 C6 N3 LI2 101.9(5)
C5 C6 N3 SB -103.4(4)
C8 C7 N4 LI3 100.0(5)
C8 C7 N4 SB -101.4(3)
C8 C7 N4 LI1 -162.8(7)
C7 C8 N4 LI3 -111.3(4)
C7 C8 N4 SB 102.5(3)
C7 C8 N4 LI1 165.3(6)
C10 C9 O1 C12 -16.1(8)
C10 C9 O1 LI2 172.0(6)
C11 C12 O1 C9 -0.7(7)
C11 C12 O1 LI2 170.8(6)
C15B C16B O2 C13B -14.8(13)
C15B C16B O2 LI3 159.2(12)
C15A C16A O2 C13A 9.9(12)
C15A C16A O2 LI3 -176.2(11)
C14A C13A O2 C16A -32.3(17)
C14A C13A O2 LI3 153.7(16)
C14B C13B O2 C16B -6.4(9)
C14B C13B O2 LI3 179.5(8)
C18 C17 O3 C20 -20.1(15)
C19 C20 O3 C17 23.8(13)
