#------------------------------------------------------------------------------
#$Date: 2016-03-21 10:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178647 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/58/4075830.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_4075830
loop_
_publ_author_name
'Wang, Huadong'
'Gabbaï, François P.'
_publ_section_title
;
 Synthesis, Structure, and Cyclic Voltammetry of
 4,6-Bis(dimesitylboryl)dibenzofuran:  Isolation of
 4,6-Dilithiobenzofuran and 4,5-Dilithio-9,9-dimethylxanthene as tmeda
 Adducts
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              2898
_journal_paper_doi               10.1021/om050165m
_journal_volume                  24
_journal_year                    2005
_chemical_formula_sum            'C42 H60 Li4 N6 O2'
_chemical_formula_weight         708.72
_chemical_name_common            4,6-Dilithiodibenzofuran-1.5(tmeda)
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 118.007(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.644(2)
_cell_length_b                   14.450(3)
_cell_length_c                   13.141(3)
_cell_measurement_temperature    110(2)
_cell_volume                     2119.8(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0389
_diffrn_reflns_av_sigmaI/netI    0.0761
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9469
_diffrn_reflns_theta_full        23.28
_diffrn_reflns_theta_max         23.28
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    0.067
_exptl_crystal_density_diffrn    1.110
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.34
_refine_diff_density_max         0.709
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -2(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         5749
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1380
_refine_ls_R_factor_gt           0.0814
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0300P)²+3.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1611
_refine_ls_wR_factor_ref         0.1876
_reflns_number_gt                3132
_reflns_number_total             5749
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om050165msi20050214_031217.cif
_cod_data_source_block           cpd1
_cod_original_cell_volume        2119.6(7)
_cod_database_code               4075830
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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
Li1 Li 1.2734(13) 0.4713(11) -0.8131(13) 0.0635(14) Uani 1 1 d . A .
Li2 Li 1.2732(13) 0.2966(11) -0.8176(13) 0.0635(14) Uani 1 1 d . . .
Li3 Li 0.9723(11) 0.4789(9) -0.6656(10) 0.0635(14) Uani 1 1 d . . .
Li4 Li 0.9446(11) 0.3135(9) -0.6426(10) 0.0635(14) Uani 1 1 d . . .
O1 O 1.2275(2) 0.3825(4) -0.6162(2) 0.0428(9) Uani 1 1 d . A .
O2 O 0.9981(3) 0.3811(6) -0.8563(3) 0.0662(12) Uani 1 1 d . A .
C1A C 1.4155(4) 0.3800(9) -0.4625(4) 0.0547(15) Uani 1 1 d . A .
C1 C 1.5394(5) 0.3816(11) -0.4152(4) 0.093(3) Uani 1 1 d . . .
H4A H 1.5885 0.3863 -0.3342 0.111 Uiso 1 1 calc R . .
C2 C 1.5899(5) 0.3761(11) -0.4887(5) 0.083(2) Uani 1 1 d . A .
H3A H 1.6740 0.3688 -0.4581 0.100 Uiso 1 1 calc R . .
C3 C 1.5166(4) 0.3814(8) -0.6080(4) 0.0551(16) Uani 1 1 d . . .
H2A H 1.5555 0.3852 -0.6546 0.066 Uiso 1 1 calc R A .
C4A C 1.3501(4) 0.3804(7) -0.5828(4) 0.0419(13) Uani 1 1 d . . .
C4 C 1.3916(4) 0.3816(6) -0.6649(4) 0.0400(12) Uani 1 1 d . A .
C6 C 1.1045(4) 0.3826(7) -0.5182(4) 0.0454(13) Uani 1 1 d . A .
C6A C 1.2150(4) 0.3819(7) -0.5142(4) 0.0415(13) Uani 1 1 d . . .
C7 C 1.1186(4) 0.3809(7) -0.4060(4) 0.0524(15) Uani 1 1 d . . .
H7A H 1.0479 0.3790 -0.3976 0.063 Uiso 1 1 calc R A .
C8 C 1.2278(5) 0.3818(8) -0.3058(4) 0.0544(15) Uani 1 1 d . A .
H6A H 1.2290 0.3841 -0.2330 0.065 Uiso 1 1 calc R . .
C9A C 1.3282(4) 0.3792(8) -0.4190(4) 0.0509(15) Uani 1 1 d . A .
C9 C 1.3336(5) 0.3796(9) -0.3107(4) 0.0612(17) Uani 1 1 d . . .
H5A H 1.4083 0.3783 -0.2423 0.073 Uiso 1 1 calc R A .
C21A C 0.8988(4) 0.3868(7) -1.0526(4) 0.0410(13) Uani 1 1 d . A .
C21 C 0.8957(4) 0.3838(7) -1.1596(4) 0.0520(15) Uani 1 1 d . . .
H24A H 0.8217 0.3809 -1.2287 0.062 Uiso 1 1 calc R . .
C22 C 1.0032(5) 0.3853(8) -1.1624(4) 0.0601(17) Uani 1 1 d . A .
H23A H 1.0032 0.3865 -1.2347 0.072 Uiso 1 1 calc R . .
C23 C 1.1115(5) 0.3851(9) -1.0617(4) 0.0653(18) Uani 1 1 d . . .
H22A H 1.1826 0.3868 -1.0693 0.078 Uiso 1 1 calc R A .
C24 C 1.1249(4) 0.3826(9) -0.9487(4) 0.0642(18) Uani 1 1 d . A .
C24A C 1.0117(4) 0.3825(8) -0.9565(4) 0.0506(14) Uani 1 1 d . . .
C26 C 0.8312(4) 0.3825(7) -0.8112(4) 0.0490(14) Uani 1 1 d . A .
C26A C 0.8741(4) 0.3848(7) -0.8913(4) 0.0450(13) Uani 1 1 d . . .
C27 C 0.7069(4) 0.3857(7) -0.8693(4) 0.0523(15) Uani 1 1 d . . .
H27A H 0.6665 0.3863 -0.8239 0.063 Uiso 1 1 calc R A .
C28 C 0.6368(4) 0.3879(7) -0.9879(4) 0.0520(16) Uani 1 1 d . A .
H26A H 0.5522 0.3911 -1.0199 0.062 Uiso 1 1 calc R . .
C29A C 0.8107(4) 0.3831(7) -1.0112(4) 0.0396(12) Uani 1 1 d . A .
C29 C 0.6876(4) 0.3856(8) -1.0599(4) 0.0502(14) Uani 1 1 d . . .
H25A H 0.6392 0.3857 -1.1413 0.060 Uiso 1 1 calc R A .
C31 C 0.8048(11) 0.1470(7) -0.7169(12) 0.120(5) Uani 1 1 d . . .
H31A H 0.7550 0.1882 -0.7809 0.181 Uiso 1 1 calc R . .
H31B H 0.7539 0.1006 -0.7069 0.181 Uiso 1 1 calc R . .
H31C H 0.8637 0.1160 -0.7338 0.181 Uiso 1 1 calc R . .
C32 C 0.7881(10) 0.2476(9) -0.5858(9) 0.111(4) Uani 1 1 d . . .
H32A H 0.8302 0.2850 -0.5159 0.167 Uiso 1 1 calc R . .
H32B H 0.7368 0.2023 -0.5746 0.167 Uiso 1 1 calc R . .
H32C H 0.7387 0.2880 -0.6509 0.167 Uiso 1 1 calc R . .
C33 C 0.9459(9) 0.1459(8) -0.5149(12) 0.162(7) Uani 1 1 d . . .
H33A H 0.9587 0.1773 -0.4430 0.194 Uiso 1 1 calc R . .
H33B H 0.9019 0.0879 -0.5201 0.194 Uiso 1 1 calc R . .
C34 C 1.0550(12) 0.1217(8) -0.5016(11) 0.118(5) Uani 1 1 d . . .
H34A H 1.0994 0.1782 -0.5010 0.142 Uiso 1 1 calc R . .
H34B H 1.0448 0.0833 -0.5680 0.142 Uiso 1 1 calc R . .
C35 C 1.1961(9) 0.1229(7) -0.2903(10) 0.100(4) Uani 1 1 d . . .
H35A H 1.1418 0.1599 -0.2726 0.150 Uiso 1 1 calc R . .
H35B H 1.2495 0.1641 -0.3043 0.150 Uiso 1 1 calc R . .
H35C H 1.2438 0.0821 -0.2251 0.150 Uiso 1 1 calc R . .
C36 C 1.2148(9) 0.0127(8) -0.4176(10) 0.098(4) Uani 1 1 d . . .
H36A H 1.2657 -0.0256 -0.3508 0.148 Uiso 1 1 calc R . .
H36B H 1.2651 0.0554 -0.4342 0.148 Uiso 1 1 calc R . .
H36C H 1.1697 -0.0270 -0.4847 0.148 Uiso 1 1 calc R . .
C41 C 1.3468(16) 0.2464(12) -1.0132(13) 0.082(6) Uani 0.497(8) 1 d PD A 1
H41A H 1.3313 0.3132 -1.0201 0.123 Uiso 0.497(8) 1 calc PR A 1
H41B H 1.2807 0.2144 -1.0773 0.123 Uiso 0.497(8) 1 calc PR A 1
H41C H 1.4218 0.2339 -1.0155 0.123 Uiso 0.497(8) 1 calc PR A 1
C42 C 1.4780(13) 0.1921(11) -0.8118(15) 0.069(6) Uani 0.497(8) 1 d PD A 1
H42A H 1.5329 0.2415 -0.8077 0.103 Uiso 0.497(8) 1 calc PR A 1
H42B H 1.5048 0.1332 -0.8288 0.103 Uiso 0.497(8) 1 calc PR A 1
H42C H 1.4772 0.1875 -0.7377 0.103 Uiso 0.497(8) 1 calc PR A 1
C43 C 1.292(2) 0.1254(12) -0.917(2) 0.125(7) Uani 0.497(8) 1 d PD A 1
H43A H 1.3328 0.0757 -0.9371 0.150 Uiso 0.497(8) 1 calc PR A 1
H43B H 1.2096 0.1313 -0.9807 0.150 Uiso 0.497(8) 1 calc PR A 1
C44 C 1.287(3) 0.099(2) -0.807(3) 0.125(7) Uani 0.497(8) 1 d PD A 1
H44A H 1.3656 0.1085 -0.7384 0.150 Uiso 0.497(8) 1 calc PR A 1
H44B H 1.2631 0.0332 -0.8097 0.150 Uiso 0.497(8) 1 calc PR A 1
C45 C 1.211(2) 0.1669(14) -0.6925(17) 0.125(7) Uani 0.497(8) 1 d PD A 1
H45A H 1.1643 0.2176 -0.6842 0.188 Uiso 0.497(8) 1 calc PR A 1
H45B H 1.2964 0.1771 -0.6402 0.188 Uiso 0.497(8) 1 calc PR A 1
H45C H 1.1860 0.1081 -0.6733 0.188 Uiso 0.497(8) 1 calc PR A 1
C46 C 1.0657(11) 0.1655(10) -0.8928(12) 0.066(5) Uani 0.497(8) 1 d PD A 1
H46A H 1.0227 0.2100 -0.8695 0.099 Uiso 0.497(8) 1 calc PR A 1
H46B H 1.0311 0.1037 -0.8992 0.099 Uiso 0.497(8) 1 calc PR A 1
H46C H 1.0587 0.1838 -0.9675 0.099 Uiso 0.497(8) 1 calc PR A 1
C51 C 1.4766(10) 0.5480(11) -0.8379(14) 0.216(11) Uani 1 1 d D . .
H51A H 1.4848 0.4892 -0.8707 0.325 Uiso 1 1 calc R . .
H51B H 1.5197 0.5443 -0.7536 0.325 Uiso 1 1 calc R . .
H51C H 1.5103 0.5981 -0.8641 0.325 Uiso 1 1 calc R . .
C52 C 1.2917(11) 0.5893(11) -0.9912(10) 0.190(8) Uani 1 1 d D . .
H52A H 1.3045 0.5412 -1.0368 0.285 Uiso 1 1 calc R . .
H52B H 1.3216 0.6486 -1.0034 0.285 Uiso 1 1 calc R . .
H52C H 1.2059 0.5946 -1.0152 0.285 Uiso 1 1 calc R . .
C53 C 1.339(3) 0.6538(13) -0.813(2) 0.312(17) Uani 1 1 d D . .
H53A H 1.4056 0.6543 -0.7325 0.374 Uiso 1 1 calc R A .
H53B H 1.3485 0.7093 -0.8518 0.374 Uiso 1 1 calc R . .
C54 C 1.224(2) 0.6612(14) -0.809(2) 0.312(17) Uani 1 1 d D A .
H54A H 1.2258 0.7175 -0.7651 0.374 Uiso 1 1 calc R . .
H54B H 1.1581 0.6682 -0.8882 0.374 Uiso 1 1 calc R . .
C55 C 1.0782(14) 0.5794(10) -0.762(2) 0.323(16) Uani 1 1 d D A .
H55A H 1.0171 0.5699 -0.8417 0.484 Uiso 1 1 calc R . .
H55B H 1.0637 0.6385 -0.7336 0.484 Uiso 1 1 calc R . .
H55C H 1.0742 0.5289 -0.7137 0.484 Uiso 1 1 calc R . .
C56 C 1.2806(18) 0.6004(10) -0.6305(13) 0.264(13) Uani 1 1 d D A .
H56A H 1.3634 0.6046 -0.6173 0.396 Uiso 1 1 calc R . .
H56B H 1.2742 0.5502 -0.5834 0.396 Uiso 1 1 calc R . .
H56C H 1.2574 0.6590 -0.6090 0.396 Uiso 1 1 calc R . .
C411 C 1.2864(15) 0.1687(12) -1.0022(14) 0.069(2) Uani 0.503(8) 1 d PD A 2
H41D H 1.2570 0.2221 -1.0542 0.104 Uiso 0.503(8) 1 calc PR A 2
H41E H 1.2185 0.1303 -1.0117 0.104 Uiso 0.503(8) 1 calc PR A 2
H41F H 1.3405 0.1321 -1.0205 0.104 Uiso 0.503(8) 1 calc PR A 2
C421 C 1.4570(15) 0.2519(12) -0.8818(16) 0.069(2) Uani 0.503(8) 1 d PD A 2
H42D H 1.4272 0.3000 -0.9412 0.104 Uiso 0.503(8) 1 calc PR A 2
H42E H 1.5059 0.2077 -0.8981 0.104 Uiso 0.503(8) 1 calc PR A 2
H42F H 1.5058 0.2804 -0.8062 0.104 Uiso 0.503(8) 1 calc PR A 2
C431 C 1.4106(14) 0.1336(10) -0.7947(14) 0.069(2) Uani 0.503(8) 1 d PD A 2
H43C H 1.4656 0.1613 -0.7192 0.083 Uiso 0.503(8) 1 calc PR A 2
H43D H 1.4541 0.0877 -0.8170 0.083 Uiso 0.503(8) 1 calc PR A 2
C441 C 1.299(2) 0.0931(16) -0.7961(19) 0.069(2) Uani 0.503(8) 1 d PD A 2
H44C H 1.2330 0.0896 -0.8761 0.083 Uiso 0.503(8) 1 calc PR A 2
H44D H 1.3155 0.0299 -0.7631 0.083 Uiso 0.503(8) 1 calc PR A 2
C451 C 1.3286(14) 0.1603(11) -0.5980(12) 0.069(2) Uani 0.503(8) 1 d PD A 2
H45D H 1.2881 0.2039 -0.5707 0.104 Uiso 0.503(8) 1 calc PR A 2
H45E H 1.4111 0.1810 -0.5724 0.104 Uiso 0.503(8) 1 calc PR A 2
H45F H 1.3294 0.0987 -0.5665 0.104 Uiso 0.503(8) 1 calc PR A 2
C461 C 1.1348(13) 0.1449(12) -0.7524(14) 0.069(2) Uani 0.503(8) 1 d PD A 2
H46D H 1.0849 0.1407 -0.8361 0.104 Uiso 0.503(8) 1 calc PR A 2
H46E H 1.1096 0.1983 -0.7231 0.104 Uiso 0.503(8) 1 calc PR A 2
H46F H 1.1257 0.0883 -0.7162 0.104 Uiso 0.503(8) 1 calc PR A 2
N1 N 0.8689(6) 0.2028(6) -0.6080(7) 0.069(2) Uani 1 1 d . . .
N2 N 1.1274(8) 0.0682(6) -0.3912(8) 0.091(3) Uani 1 1 d . . .
N3 N 1.3565(15) 0.2132(14) -0.9034(15) 0.079(4) Uani 0.497(8) 1 d PD A 1
N4 N 1.1922(11) 0.1638(11) -0.8065(13) 0.079(4) Uani 0.497(8) 1 d PD A 1
N5 N 1.3529(7) 0.5660(5) -0.8749(7) 0.086(3) Uani 1 1 d D A .
N6 N 1.1993(13) 0.5808(7) -0.7550(11) 0.160(5) Uani 1 1 d D . .
N31 N 1.3519(13) 0.2016(11) -0.8814(13) 0.052(3) Uani 0.503(8) 1 d PD A 2
N41 N 1.2646(10) 0.1564(8) -0.7243(11) 0.052(3) Uani 0.503(8) 1 d PD A 2
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'
O O 0.0106 0.0060 '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'
Li Li -0.0003 0.0001 '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
N5 Li1 N6 91.4(7) . .
N5 Li1 C4 118.4(7) . .
N6 Li1 C4 110.0(8) . .
N5 Li1 C24 115.9(8) . .
N6 Li1 C24 110.8(8) . .
C4 Li1 C24 108.9(7) . .
N5 Li1 Li2 130.2(9) . .
N6 Li1 Li2 138.4(10) . .
C4 Li1 Li2 55.4(6) . .
C24 Li1 Li2 55.2(6) . .
N5 Li1 C53 34.0(5) . .
N6 Li1 C53 58.6(7) . .
C4 Li1 C53 118.3(9) . .
C24 Li1 C53 132.4(9) . .
Li2 Li1 C53 161.9(10) . .
N31 Li2 N4 77.2(8) . .
N31 Li2 N3 8.9(7) . .
N4 Li2 N3 84.7(8) . .
N31 Li2 C4 118.6(8) . .
N4 Li2 C4 123.7(8) . .
N3 Li2 C4 118.5(8) . .
N31 Li2 C24 116.2(8) . .
N4 Li2 C24 106.6(8) . .
N3 Li2 C24 109.6(8) . .
C4 Li2 C24 110.7(7) . .
N31 Li2 N41 78.1(7) . .
N4 Li2 N41 25.8(4) . .
N3 Li2 N41 87.0(7) . .
C4 Li2 N41 100.3(7) . .
C24 Li2 N41 129.9(8) . .
N31 Li2 Li1 132.2(10) . .
N4 Li2 Li1 149.4(10) . .
N3 Li2 Li1 123.9(10) . .
C4 Li2 Li1 55.5(6) . .
C24 Li2 Li1 56.9(6) . .
N41 Li2 Li1 146.4(10) . .
N2 Li3 C6 112.0(6) 2_754 .
N2 Li3 C26 106.8(6) 2_754 .
C6 Li3 C26 107.2(6) . .
N2 Li3 Li4 113.4(6) 2_754 .
C6 Li3 Li4 53.5(5) . .
C26 Li3 Li4 55.1(5) . .
N2 Li3 C55 110.0(7) 2_754 .
C6 Li3 C55 113.3(6) . .
C26 Li3 C55 107.2(6) . .
Li4 Li3 C55 136.3(7) . .
N1 Li4 C6 124.7(7) . .
N1 Li4 C26 115.2(6) . .
C6 Li4 C26 118.8(7) . .
N1 Li4 Li3 155.2(7) . .
C6 Li4 Li3 60.4(5) . .
C26 Li4 Li3 60.3(5) . .
N1 Li4 C32 30.9(4) . .
C6 Li4 C32 121.4(6) . .
C26 Li4 C32 103.2(5) . .
Li3 Li4 C32 124.3(6) . .
C4A O1 C6A 107.6(3) . .
C24A O2 C26A 107.5(3) . .
C1 C1A C4A 116.7(5) . .
C1 C1A C9A 136.5(4) . .
C4A C1A C9A 106.8(4) . .
C1A C1 C2 118.6(5) . .
C1 C2 C3 119.8(5) . .
C4 C3 C2 126.0(5) . .
C1A C4A O1 109.5(4) . .
C1A C4A C4 129.3(4) . .
O1 C4A C4 121.2(4) . .
C3 C4 C4A 109.1(4) . .
C3 C4 Li2 126.5(7) . .
C4A C4 Li2 110.5(6) . .
C3 C4 Li1 126.5(7) . .
C4A C4 Li1 109.8(6) . .
Li2 C4 Li1 69.0(4) . .
C6A C6 C7 109.7(4) . .
C6A C6 Li4 126.9(6) . .
C7 C6 Li4 113.6(6) . .
C6A C6 Li3 110.8(6) . .
C7 C6 Li3 124.9(6) . .
Li4 C6 Li3 66.1(5) . .
C6 C6A C9A 129.3(4) . .
C6 C6A O1 121.7(4) . .
C9A C6A O1 109.0(4) . .
C8 C7 C6 125.1(5) . .
C9 C8 C7 120.9(5) . .
C6A C9A C9 117.1(5) . .
C6A C9A C1A 107.1(4) . .
C9 C9A C1A 135.7(5) . .
C8 C9 C9A 117.9(5) . .
C21 C21A C24A 116.5(4) . .
C21 C21A C29A 135.8(4) . .
C24A C21A C29A 107.3(4) . .
C22 C21 C21A 117.9(4) . .
C21 C22 C23 121.3(5) . .
C22 C23 C24 125.4(5) . .
C24A C24 C23 108.2(4) . .
C24A C24 Li2 121.3(8) . .
C23 C24 Li2 117.9(7) . .
C24A C24 Li1 120.1(7) . .
C23 C24 Li1 117.1(7) . .
Li2 C24 Li1 68.0(4) . .
C24 C24A C21A 130.5(5) . .
C24 C24A O2 120.5(4) . .
C21A C24A O2 109.0(4) . .
C27 C26 C26A 109.0(4) . .
C27 C26 Li4 126.5(6) . .
C26A C26 Li4 117.6(6) . .
C27 C26 Li3 131.0(7) . .
C26A C26 Li3 100.6(6) . .
Li4 C26 Li3 64.6(4) . .
C29A C26A C26 129.2(4) . .
C29A C26A O2 109.2(4) . .
C26 C26A O2 121.4(4) . .
C28 C27 C26 125.5(5) . .
C29 C28 C27 121.1(5) . .
C29 C29A C26A 116.8(4) . .
C29 C29A C21A 136.2(4) . .
C26A C29A C21A 106.7(4) . .
C28 C29 C29A 118.2(4) . .
N1 C32 Li4 50.2(6) . .
C34 C33 N1 120.6(11) . .
C33 C34 N2 112.2(8) . .
N3 C43 C44 112(2) . .
C43 C44 N4 103.4(18) . .
C54 C53 N5 115(2) . .
C54 C53 Li1 76.7(16) . .
N5 C53 Li1 48.0(8) . .
N6 C54 C53 113(2) . .
N6 C55 Li3 135.3(11) . .
N31 C431 C441 97.1(15) . .
N41 C441 C431 107.2(16) . .
C32 N1 C33 112.0(10) . .
C32 N1 C31 109.7(8) . .
C33 N1 C31 110.8(10) . .
C32 N1 Li4 98.9(8) . .
C33 N1 Li4 116.6(7) . .
C31 N1 Li4 108.1(8) . .
C35 N2 C34 115.8(9) . .
C35 N2 C36 108.1(8) . .
C34 N2 C36 103.1(9) . .
C35 N2 Li3 102.0(8) . 2_744
C34 N2 Li3 116.5(7) . 2_744
C36 N2 Li3 111.4(7) . 2_744
C41 N3 C42 116.4(15) . .
C41 N3 C43 112.2(17) . .
C42 N3 C43 103.0(17) . .
C41 N3 Li2 118.6(14) . .
C42 N3 Li2 104.9(13) . .
C43 N3 Li2 99.2(12) . .
C45 N4 C46 113.8(14) . .
C45 N4 C44 106.6(17) . .
C46 N4 C44 125.5(17) . .
C45 N4 Li2 101.0(13) . .
C46 N4 Li2 107.8(11) . .
C44 N4 Li2 98.3(14) . .
C52 N5 C51 111.9(10) . .
C52 N5 C53 103.7(12) . .
C51 N5 C53 110.0(13) . .
C52 N5 Li1 117.9(8) . .
C51 N5 Li1 113.7(8) . .
C53 N5 Li1 97.9(11) . .
C54 N6 C55 115.4(13) . .
C54 N6 C56 100.6(14) . .
C55 N6 C56 103.0(13) . .
C54 N6 Li1 100.7(12) . .
C55 N6 Li1 125.1(11) . .
C56 N6 Li1 109.7(9) . .
C431 N31 C411 117.1(15) . .
C431 N31 C421 101.8(13) . .
C411 N31 C421 101.5(12) . .
C431 N31 Li2 107.5(11) . .
C411 N31 Li2 120.6(12) . .
C421 N31 Li2 105.7(12) . .
C451 N41 C461 103.9(11) . .
C451 N41 C441 124.1(13) . .
C461 N41 C441 112.2(13) . .
C451 N41 Li2 114.4(10) . .
C461 N41 Li2 105.8(9) . .
C441 N41 Li2 95.5(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Li1 N5 2.076(18) .
Li1 N6 2.154(17) .
Li1 C4 2.229(16) .
Li1 C24 2.280(17) .
Li1 Li2 2.524(14) .
Li1 C53 2.76(3) .
Li2 N31 2.09(2) .
Li2 N4 2.21(2) .
Li2 N3 2.23(3) .
Li2 C4 2.226(17) .
Li2 C24 2.235(17) .
Li2 N41 2.40(2) .
Li3 N2 2.167(15) 2_754
Li3 C6 2.333(14) .
Li3 C26 2.361(15) .
Li3 Li4 2.455(18) .
Li3 C55 2.66(2) .
Li4 N1 2.022(16) .
Li4 C6 2.157(15) .
Li4 C26 2.231(14) .
Li4 C32 2.601(18) .
O1 C4A 1.399(5) .
O1 C6A 1.421(5) .
O2 C24A 1.405(5) .
O2 C26A 1.413(5) .
C1A C1 1.388(7) .
C1A C4A 1.398(6) .
C1A C9A 1.463(7) .
C1 C2 1.388(7) .
C2 C3 1.399(7) .
C3 C4 1.395(6) .
C4A C4 1.404(6) .
C6 C6A 1.372(6) .
C6 C7 1.400(6) .
C6A C9A 1.391(6) .
C7 C8 1.390(6) .
C8 C9 1.369(7) .
C9A C9 1.392(6) .
C21A C21 1.389(6) .
C21A C24A 1.394(6) .
C21A C29A 1.453(6) .
C21 C22 1.377(7) .
C22 C23 1.388(6) .
C23 C24 1.413(7) .
C24 C24A 1.386(7) .
C26 C27 1.388(6) .
C26 C26A 1.393(6) .
C26A C29A 1.392(6) .
C27 C28 1.385(6) .
C28 C29 1.371(6) .
C29A C29 1.377(6) .
C31 N1 1.505(13) .
C32 N1 1.352(12) .
C33 C34 1.352(10) .
C33 N1 1.415(11) .
C34 N2 1.514(13) .
C35 N2 1.434(12) .
C36 N2 1.532(14) .
C41 N3 1.470(16) .
C42 N3 1.472(16) .
C43 N3 1.473(17) .
C43 C44 1.520(19) .
C44 N4 1.529(17) .
C45 N4 1.402(16) .
C46 N4 1.463(14) .
C51 N5 1.427(11) .
C52 N5 1.392(10) .
C53 C54 1.486(19) .
C53 N5 1.562(16) .
C54 N6 1.467(15) .
C55 N6 1.493(14) .
C56 N6 1.495(14) .
C411 N31 1.482(16) .
C421 N31 1.517(15) .
C431 N31 1.422(15) .
C431 C441 1.520(18) .
C441 N41 1.517(17) .
C451 N41 1.466(15) .
C461 N41 1.512(15) .
N2 Li3 2.167(15) 2_744
