#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:07:28 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179741 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/37/7003784.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_7003784
loop_
_publ_author_name
'Morris, J. Jacob'
'MacDougall, Dugald J.'
'Noll, Bruce C.'
'Henderson, Kenneth W.'
_publ_section_title
;
 Manipulation of molecular aggregation and supramolecular structure
 using self-assembled lithium mixed-anion complexes
;
_journal_issue                   26
_journal_name_full               'Dalton Transactions'
_journal_page_first              3429
_journal_page_last               3437
_journal_paper_doi               10.1039/b719565f
_journal_year                    2008
_chemical_compound_source        synthesized
_chemical_formula_moiety         'C82 H134 Li12 N6 O14, 2(C6 H14)'
_chemical_formula_sum            'C94 H162 Li12 N6 O14'
_chemical_formula_weight         1683.58
_chemical_name_common
'Lithium 2,4,6-trimethylphenoxide dimethylaminoethoxide dioxane'
_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                98.3290(10)
_cell_angle_beta                 97.972(2)
_cell_angle_gamma                109.9100(10)
_cell_formula_units_Z            1
_cell_length_a                   11.0932(3)
_cell_length_b                   13.5887(4)
_cell_length_c                   18.7141(5)
_cell_measurement_reflns_used    9743
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.438
_cell_measurement_theta_min      2.377
_cell_volume                     2570.26(13)
_computing_cell_refinement       'APEX2 / SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction
'SAINT/ XPREP (Bruker, 2006; Sheldrick, 2003)'
_computing_molecular_graphics    'XP (Sheldrick, 2001)'
_computing_publication_material  'XCIF (Sheldrick, 2001)'
_computing_structure_refinement  'XL (Sheldrick, 2001)'
_computing_structure_solution    'XS (Sheldrick, 2001)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART Apex2 CCD diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_av_sigmaI/netI    0.0162
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            52006
_diffrn_reflns_theta_full        26.33
_diffrn_reflns_theta_max         26.33
_diffrn_reflns_theta_min         1.63
_diffrn_source_type              'Siemens KFFMO2K-90'
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.98
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2004)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.088
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             916
_exptl_crystal_recrystallization_method
'crystallized on cooling in hexane / dioxane from 293 K to 263 K.'
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.371
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.036
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     615
_refine_ls_number_reflns         10338
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0401
_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)+(0.0570P)²+0.9343P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1085
_refine_ls_wR_factor_ref         0.1153
_reflns_number_gt                8944
_reflns_number_total             10338
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b719565f.txt
_cod_data_source_block           jjm52
_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_cell_volume        2570.25(12)
_cod_database_code               7003784
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
Li1 Li 0.4008(2) 0.09119(16) 0.27568(11) 0.0254(4) Uani 1 1 d . B .
Li2 Li 0.6438(2) 0.22267(16) 0.40253(11) 0.0258(4) Uani 1 1 d . B .
Li3 Li 0.6463(2) 0.03612(16) 0.27834(12) 0.0268(4) Uani 1 1 d . B .
Li4 Li 0.5295(2) 0.09632(16) 0.17466(11) 0.0245(4) Uani 1 1 d . B .
Li5 Li 0.53258(19) 0.29145(16) 0.30017(11) 0.0242(4) Uani 1 1 d . B .
Li6 Li 0.7904(2) 0.22963(16) 0.30960(11) 0.0261(4) Uani 1 1 d . B .
N1 N 0.69681(11) 0.19915(9) 0.51278(6) 0.0304(2) Uani 1 1 d . . .
N2 N 0.44015(10) 0.39121(8) 0.26170(6) 0.0244(2) Uani 1 1 d . B .
N3 N 0.97578(10) 0.35306(10) 0.34316(7) 0.0342(3) Uani 1 1 d . B .
O1 O 0.46366(8) -0.01548(6) 0.23862(4) 0.02287(18) Uani 1 1 d . . .
O2 O 0.45604(8) 0.19245(6) 0.36537(4) 0.02303(18) Uani 1 1 d . . .
O3 O 0.72817(8) 0.12575(7) 0.36819(5) 0.02653(19) Uani 1 1 d . . .
O4 O 0.71281(8) 0.12749(7) 0.21288(4) 0.02377(18) Uani 1 1 d . . .
O5 O 0.44291(8) 0.18411(6) 0.20947(4) 0.02164(17) Uani 1 1 d . . .
O6 O 0.70867(8) 0.32752(6) 0.34252(4) 0.02307(18) Uani 1 1 d . . .
O7 O 0.48021(9) 0.02654(7) 0.07156(5) 0.0286(2) Uani 1 1 d . . .
C1 C 0.39398(11) -0.11963(9) 0.21015(6) 0.0215(2) Uani 1 1 d . . .
C2 C 0.43886(12) -0.19845(10) 0.23222(7) 0.0269(3) Uani 1 1 d . . .
C3 C 0.36999(14) -0.30545(11) 0.20008(9) 0.0357(3) Uani 1 1 d . . .
H3 H 0.4014 -0.3574 0.2157 0.043 Uiso 1 1 calc R . .
C4 C 0.25672(14) -0.33969(10) 0.14591(9) 0.0366(3) Uani 1 1 d . . .
C5 C 0.21157(13) -0.26188(10) 0.12647(7) 0.0301(3) Uani 1 1 d . . .
H5 H 0.1337 -0.2833 0.0901 0.036 Uiso 1 1 calc R . .
C6 C 0.27544(12) -0.15376(9) 0.15805(7) 0.0243(2) Uani 1 1 d . . .
C7 C 0.56104(13) -0.16553(11) 0.29080(8) 0.0330(3) Uani 1 1 d . . .
H7A H 0.5658 -0.2284 0.3091 0.049 Uiso 1 1 calc R . .
H7B H 0.5587 -0.1126 0.3316 0.049 Uiso 1 1 calc R . .
H7C H 0.6381 -0.1341 0.2698 0.049 Uiso 1 1 calc R . .
C8 C 0.18384(18) -0.45707(12) 0.11099(12) 0.0562(5) Uani 1 1 d . . .
H8A H 0.2468 -0.4905 0.1007 0.084 Uiso 1 1 calc R . .
H8B H 0.1250 -0.4639 0.0648 0.084 Uiso 1 1 calc R . .
H8C H 0.1326 -0.4927 0.1449 0.084 Uiso 1 1 calc R . .
C9 C 0.21481(13) -0.07544(10) 0.13734(7) 0.0293(3) Uani 1 1 d . . .
H9A H 0.1694 -0.0992 0.0855 0.044 Uiso 1 1 calc R . .
H9B H 0.2835 -0.0046 0.1443 0.044 Uiso 1 1 calc R . .
H9C H 0.1521 -0.0715 0.1687 0.044 Uiso 1 1 calc R . .
C10 C 0.38050(11) 0.20067(10) 0.41393(6) 0.0223(2) Uani 1 1 d . B .
C11 C 0.25921(12) 0.11815(10) 0.40913(7) 0.0253(3) Uani 1 1 d . . .
C12 C 0.18568(12) 0.12440(11) 0.46303(7) 0.0307(3) Uani 1 1 d . B .
H12 H 0.1052 0.0673 0.4597 0.037 Uiso 1 1 calc R . .
C13 C 0.22649(13) 0.21166(12) 0.52150(7) 0.0329(3) Uani 1 1 d . . .
C14 C 0.34253(13) 0.29509(11) 0.52328(7) 0.0308(3) Uani 1 1 d . B .
H14 H 0.3701 0.3569 0.5616 0.037 Uiso 1 1 calc R . .
C15 C 0.42024(12) 0.29206(10) 0.47125(7) 0.0261(3) Uani 1 1 d . . .
C16 C 0.21052(12) 0.02425(11) 0.34488(7) 0.0305(3) Uani 1 1 d . B .
H16A H 0.1272 -0.0273 0.3502 0.046 Uiso 1 1 calc R . .
H16B H 0.2750 -0.0102 0.3438 0.046 Uiso 1 1 calc R . .
H16C H 0.1978 0.0492 0.2989 0.046 Uiso 1 1 calc R . .
C17 C 0.14799(15) 0.21646(16) 0.58110(8) 0.0480(4) Uani 1 1 d . B .
H17A H 0.0602 0.1611 0.5647 0.072 Uiso 1 1 calc R . .
H17B H 0.1411 0.2870 0.5908 0.072 Uiso 1 1 calc R . .
H17C H 0.1919 0.2045 0.6263 0.072 Uiso 1 1 calc R . .
C18 C 0.54647(13) 0.38382(10) 0.47595(7) 0.0319(3) Uani 1 1 d . B .
H18A H 0.5572 0.4418 0.5170 0.048 Uiso 1 1 calc R . .
H18B H 0.5443 0.4097 0.4298 0.048 Uiso 1 1 calc R . .
H18C H 0.6200 0.3596 0.4842 0.048 Uiso 1 1 calc R . .
C19 C 0.78540(15) 0.09503(12) 0.42819(7) 0.0352(3) Uani 1 1 d . B .
H19A H 0.8781 0.1438 0.4446 0.042 Uiso 1 1 calc R A 1
H19B H 0.7841 0.0219 0.4119 0.042 Uiso 1 1 calc R A 1
C20 C 0.7221(3) 0.0963(2) 0.48818(14) 0.0306(6) Uani 0.512(3) 1 d P B 1
H20A H 0.7757 0.0846 0.5306 0.037 Uiso 0.512(3) 1 calc PR B 1
H20B H 0.6371 0.0354 0.4751 0.037 Uiso 0.512(3) 1 calc PR B 1
C21 C 0.8290(3) 0.2804(2) 0.55238(16) 0.0423(8) Uani 0.512(3) 1 d P B 1
H21A H 0.8613 0.2561 0.5953 0.063 Uiso 0.512(3) 1 calc PR B 1
H21B H 0.8209 0.3493 0.5687 0.063 Uiso 0.512(3) 1 calc PR B 1
H21C H 0.8906 0.2887 0.5188 0.063 Uiso 0.512(3) 1 calc PR B 1
C22 C 0.6125(3) 0.1833(2) 0.56298(14) 0.0319(6) Uani 0.512(3) 1 d P B 1
H22A H 0.6477 0.1563 0.6035 0.048 Uiso 0.512(3) 1 calc PR B 1
H22B H 0.5258 0.1313 0.5378 0.048 Uiso 0.512(3) 1 calc PR B 1
H22C H 0.6049 0.2514 0.5827 0.048 Uiso 0.512(3) 1 calc PR B 1
C23 C 0.79925(11) 0.14636(9) 0.16819(6) 0.0220(2) Uani 1 1 d . B .
C24 C 0.88241(11) 0.08775(10) 0.16327(7) 0.0245(2) Uani 1 1 d . . .
C25 C 0.97046(12) 0.10751(11) 0.11591(7) 0.0283(3) Uani 1 1 d . B .
H25 H 1.0247 0.0667 0.1125 0.034 Uiso 1 1 calc R . .
C26 C 0.98171(12) 0.18502(11) 0.07339(7) 0.0293(3) Uani 1 1 d . . .
C27 C 0.90068(12) 0.24333(10) 0.07983(7) 0.0283(3) Uani 1 1 d . B .
H27 H 0.9073 0.2973 0.0518 0.034 Uiso 1 1 calc R . .
C28 C 0.81020(12) 0.22554(10) 0.12579(7) 0.0253(2) Uani 1 1 d . . .
C29 C 0.87385(13) 0.00465(11) 0.20963(8) 0.0321(3) Uani 1 1 d . B .
H29A H 0.9419 -0.0247 0.2033 0.048 Uiso 1 1 calc R . .
H29B H 0.7876 -0.0530 0.1941 0.048 Uiso 1 1 calc R . .
H29C H 0.8865 0.0376 0.2616 0.048 Uiso 1 1 calc R . .
C30 C 1.08017(13) 0.20671(14) 0.02350(8) 0.0392(3) Uani 1 1 d . B .
H30A H 1.1651 0.2577 0.0520 0.059 Uiso 1 1 calc R . .
H30B H 1.0498 0.2368 -0.0167 0.059 Uiso 1 1 calc R . .
H30C H 1.0894 0.1397 0.0030 0.059 Uiso 1 1 calc R . .
C31 C 0.72467(13) 0.29101(11) 0.13171(8) 0.0314(3) Uani 1 1 d . B .
H31A H 0.7559 0.3515 0.1075 0.047 Uiso 1 1 calc R . .
H31B H 0.7284 0.3178 0.1838 0.047 Uiso 1 1 calc R . .
H31C H 0.6341 0.2462 0.1077 0.047 Uiso 1 1 calc R . .
C32 C 0.36383(12) 0.22335(10) 0.16677(7) 0.0248(2) Uani 1 1 d . B .
H32A H 0.2839 0.1631 0.1391 0.030 Uiso 1 1 calc R . .
H32B H 0.4114 0.2577 0.1305 0.030 Uiso 1 1 calc R . .
C33 C 0.32479(12) 0.30427(10) 0.21367(7) 0.0271(3) Uani 1 1 d . . .
H33A H 0.2762 0.3353 0.1810 0.033 Uiso 1 1 calc R B .
H33B H 0.2658 0.2674 0.2446 0.033 Uiso 1 1 calc R . .
C34 C 0.52262(14) 0.45613(11) 0.21847(8) 0.0331(3) Uani 1 1 d . . .
H34A H 0.4700 0.4834 0.1860 0.050 Uiso 1 1 calc R B .
H34B H 0.5590 0.4122 0.1886 0.050 Uiso 1 1 calc R . .
H34C H 0.5942 0.5163 0.2518 0.050 Uiso 1 1 calc R . .
C35 C 0.39486(13) 0.45819(11) 0.31137(8) 0.0329(3) Uani 1 1 d . . .
H35A H 0.4704 0.5186 0.3416 0.049 Uiso 1 1 calc R B .
H35B H 0.3467 0.4157 0.3435 0.049 Uiso 1 1 calc R . .
H35C H 0.3372 0.4852 0.2823 0.049 Uiso 1 1 calc R . .
C36 C 0.80510(13) 0.42929(10) 0.36024(8) 0.0334(3) Uani 1 1 d . B .
H36A H 0.7806 0.4761 0.3963 0.040 Uiso 1 1 calc R . .
H36B H 0.8116 0.4597 0.3153 0.040 Uiso 1 1 calc R . .
C37 C 0.93703(13) 0.42677(12) 0.39257(8) 0.0407(3) Uani 1 1 d . . .
H37A H 1.0043 0.4997 0.4018 0.049 Uiso 1 1 calc R B .
H37B H 0.9331 0.4042 0.4404 0.049 Uiso 1 1 calc R . .
C38 C 1.02530(13) 0.40138(12) 0.28297(8) 0.0373(3) Uani 1 1 d . . .
H38A H 1.1039 0.4656 0.3033 0.056 Uiso 1 1 calc R B .
H38B H 0.9581 0.4209 0.2554 0.056 Uiso 1 1 calc R . .
H38C H 1.0471 0.3500 0.2499 0.056 Uiso 1 1 calc R . .
C39 C 1.07749(15) 0.32564(17) 0.38473(11) 0.0574(5) Uani 1 1 d . . .
H39A H 1.0995 0.2740 0.3521 0.086 Uiso 1 1 calc R B .
H39B H 1.0453 0.2942 0.4256 0.086 Uiso 1 1 calc R . .
H39C H 1.1557 0.3904 0.4044 0.086 Uiso 1 1 calc R . .
C40 C 0.40370(13) 0.04292(11) 0.00905(7) 0.0302(3) Uani 1 1 d . . .
H40A H 0.3786 0.1050 0.0241 0.036 Uiso 1 1 calc R . .
H40B H 0.3226 -0.0210 -0.0100 0.036 Uiso 1 1 calc R . .
C41 C 0.51806(14) -0.06286(11) 0.05036(7) 0.0312(3) Uani 1 1 d . . .
H41A H 0.4390 -0.1287 0.0321 0.037 Uiso 1 1 calc R . .
H41B H 0.5712 -0.0732 0.0937 0.037 Uiso 1 1 calc R . .
C20' C 0.8010(3) 0.1704(3) 0.50397(15) 0.0340(7) Uani 0.488(3) 1 d P B 2
H20C H 0.8183 0.1340 0.5442 0.041 Uiso 0.488(3) 1 calc PR B 2
H20D H 0.8790 0.2363 0.5096 0.041 Uiso 0.488(3) 1 calc PR B 2
C21' C 0.7191(3) 0.2770(3) 0.58395(16) 0.0445(8) Uani 0.488(3) 1 d P B 2
H21D H 0.7354 0.2442 0.6258 0.067 Uiso 0.488(3) 1 calc PR B 2
H21E H 0.6414 0.2955 0.5858 0.067 Uiso 0.488(3) 1 calc PR B 2
H21F H 0.7950 0.3420 0.5865 0.067 Uiso 0.488(3) 1 calc PR B 2
C22' C 0.5735(3) 0.1075(2) 0.51398(15) 0.0306(7) Uani 0.488(3) 1 d P B 2
H22D H 0.5420 0.0589 0.4656 0.046 Uiso 0.488(3) 1 calc PR B 2
H22E H 0.5063 0.1354 0.5255 0.046 Uiso 0.488(3) 1 calc PR B 2
H22F H 0.5923 0.0687 0.5517 0.046 Uiso 0.488(3) 1 calc PR B 2
C1S C 0.51306(19) 0.64973(14) 0.01982(10) 0.0530(4) Uani 1 1 d . . .
H1A H 0.5425 0.6272 -0.0246 0.079 Uiso 1 1 calc R . .
H1B H 0.4657 0.6969 0.0097 0.079 Uiso 1 1 calc R . .
H1C H 0.4550 0.5866 0.0341 0.079 Uiso 1 1 calc R . .
C2S C 0.63062(16) 0.70915(12) 0.08197(9) 0.0421(3) Uani 1 1 d . . .
H2A H 0.6004 0.7340 0.1261 0.051 Uiso 1 1 calc R . .
H2B H 0.6885 0.7731 0.0673 0.051 Uiso 1 1 calc R . .
C3S C 0.70864(14) 0.64083(11) 0.10187(8) 0.0358(3) Uani 1 1 d . . .
H3A H 0.6490 0.5746 0.1131 0.043 Uiso 1 1 calc R . .
H3B H 0.7433 0.6199 0.0585 0.043 Uiso 1 1 calc R . .
C4S C 0.82196(15) 0.69600(12) 0.16717(8) 0.0374(3) Uani 1 1 d . . .
H4A H 0.8827 0.7613 0.1554 0.045 Uiso 1 1 calc R . .
H4B H 0.7876 0.7187 0.2101 0.045 Uiso 1 1 calc R . .
C5S C 0.89800(15) 0.62709(12) 0.18845(9) 0.0405(3) Uani 1 1 d . . .
H5A H 0.9354 0.6066 0.1462 0.049 Uiso 1 1 calc R . .
H5B H 0.8370 0.5607 0.1987 0.049 Uiso 1 1 calc R . .
C6S C 1.00784(16) 0.68259(14) 0.25543(9) 0.0468(4) Uani 1 1 d . . .
H6A H 1.0676 0.7493 0.2461 0.070 Uiso 1 1 calc R . .
H6B H 1.0559 0.6357 0.2651 0.070 Uiso 1 1 calc R . .
H6C H 0.9710 0.6986 0.2983 0.070 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'
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'
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
O2 Li1 O5 99.74(10) . . ?
O2 Li1 O1 131.46(12) . . ?
O5 Li1 O1 101.01(10) . . ?
O3 Li2 O6 97.34(10) . . ?
O3 Li2 O2 121.81(11) . . ?
O6 Li2 O2 95.50(9) . . ?
O3 Li2 N1 87.83(9) . . ?
O6 Li2 N1 138.25(11) . . ?
O2 Li2 N1 116.74(10) . . ?
O3 Li3 O1 125.36(12) . . ?
O3 Li3 O4 101.05(10) . . ?
O1 Li3 O4 100.79(10) . . ?
O5 Li4 O7 118.63(11) . . ?
O5 Li4 O4 122.05(11) . . ?
O7 Li4 O4 111.02(10) . . ?
O5 Li4 O1 95.46(9) . . ?
O7 Li4 O1 109.74(10) . . ?
O4 Li4 O1 94.25(9) . . ?
O6 Li5 O5 123.38(11) . . ?
O6 Li5 O2 97.44(9) . . ?
O5 Li5 O2 93.61(9) . . ?
O6 Li5 N2 128.28(11) . . ?
O5 Li5 N2 89.23(9) . . ?
O2 Li5 N2 121.49(10) . . ?
O3 Li6 O6 99.16(10) . . ?
O3 Li6 O4 95.46(10) . . ?
O6 Li6 O4 119.68(11) . . ?
O3 Li6 N3 121.55(11) . . ?
O6 Li6 N3 90.39(9) . . ?
O4 Li6 N3 128.60(11) . . ?
C22 N1 C21 108.61(18) . . ?
C20' N1 C21' 114.0(2) . . ?
C20' N1 C22' 114.49(19) . . ?
C21' N1 C22' 103.72(18) . . ?
C22 N1 C20 110.07(16) . . ?
C21 N1 C20 104.81(18) . . ?
C20' N1 Li2 98.98(14) . . ?
C22 N1 Li2 123.95(14) . . ?
C21 N1 Li2 111.57(15) . . ?
C21' N1 Li2 126.34(16) . . ?
C22' N1 Li2 98.86(12) . . ?
C20 N1 Li2 95.62(12) . . ?
C34 N2 C35 109.91(10) . . ?
C34 N2 C33 111.36(10) . . ?
C35 N2 C33 108.70(10) . . ?
C34 N2 Li5 108.07(9) . . ?
C35 N2 Li5 121.82(10) . . ?
C33 N2 Li5 96.16(9) . . ?
C38 N3 C39 109.11(11) . . ?
C38 N3 C37 110.98(12) . . ?
C39 N3 C37 110.01(13) . . ?
C38 N3 Li6 113.70(10) . . ?
C39 N3 Li6 115.48(12) . . ?
C37 N3 Li6 97.02(9) . . ?
C1 O1 Li1 127.71(9) . . ?
C1 O1 Li3 122.09(9) . . ?
Li1 O1 Li3 107.16(10) . . ?
C1 O1 Li4 123.29(9) . . ?
Li1 O1 Li4 78.62(9) . . ?
Li3 O1 Li4 80.46(9) . . ?
C10 O2 Li1 124.97(10) . . ?
C10 O2 Li2 118.83(9) . . ?
Li1 O2 Li2 108.15(9) . . ?
C10 O2 Li5 130.16(9) . . ?
Li1 O2 Li5 81.88(9) . . ?
Li2 O2 Li5 81.19(9) . . ?
C19 O3 Li3 124.03(10) . . ?
C19 O3 Li6 135.06(11) . . ?
Li3 O3 Li6 83.56(10) . . ?
C19 O3 Li2 109.90(10) . . ?
Li3 O3 Li2 115.20(10) . . ?
Li6 O3 Li2 81.94(9) . . ?
C23 O4 Li3 142.09(10) . . ?
C23 O4 Li4 120.27(9) . . ?
Li3 O4 Li4 83.76(9) . . ?
C23 O4 Li6 109.68(9) . . ?
Li3 O4 Li6 79.56(9) . . ?
Li4 O4 Li6 116.11(9) . . ?
C32 O5 Li4 126.50(9) . . ?
C32 O5 Li1 130.00(10) . . ?
Li4 O5 Li1 84.11(9) . . ?
C32 O5 Li5 108.00(9) . . ?
Li4 O5 Li5 117.13(9) . . ?
Li1 O5 Li5 83.08(9) . . ?
C36 O6 Li5 126.48(10) . . ?
C36 O6 Li6 106.93(9) . . ?
Li5 O6 Li6 116.91(10) . . ?
C36 O6 Li2 131.69(10) . . ?
Li5 O6 Li2 85.47(9) . . ?
Li6 O6 Li2 81.56(9) . . ?
C41 O7 C40 110.33(9) . . ?
C41 O7 Li4 117.53(9) . . ?
C40 O7 Li4 132.05(9) . . ?
O1 C1 C6 121.77(10) . . ?
O1 C1 C2 120.06(11) . . ?
C6 C1 C2 118.17(11) . . ?
C3 C2 C1 119.84(12) . . ?
C3 C2 C7 120.44(12) . . ?
C1 C2 C7 119.73(11) . . ?
C2 C3 C4 122.52(12) . . ?
C2 C3 H3 118.7 . . ?
C4 C3 H3 118.7 . . ?
C5 C4 C3 117.02(12) . . ?
C5 C4 C8 121.39(14) . . ?
C3 C4 C8 121.57(14) . . ?
C4 C5 C6 122.75(12) . . ?
C4 C5 H5 118.6 . . ?
C6 C5 H5 118.6 . . ?
C5 C6 C1 119.57(11) . . ?
C5 C6 C9 119.22(11) . . ?
C1 C6 C9 121.19(10) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O2 C10 C11 120.65(11) . . ?
O2 C10 C15 120.90(11) . . ?
C11 C10 C15 118.44(11) . . ?
C12 C11 C10 120.02(12) . . ?
C12 C11 C16 120.92(11) . . ?
C10 C11 C16 119.06(11) . . ?
C13 C12 C11 122.00(12) . . ?
C13 C12 H12 119.0 . . ?
C11 C12 H12 119.0 . . ?
C14 C13 C12 117.36(12) . . ?
C14 C13 C17 120.94(13) . . ?
C12 C13 C17 121.70(13) . . ?
C13 C14 C15 122.76(12) . . ?
C13 C14 H14 118.6 . . ?
C15 C14 H14 118.6 . . ?
C14 C15 C10 119.24(12) . . ?
C14 C15 C18 120.96(11) . . ?
C10 C15 C18 119.79(11) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O3 C19 C20 113.36(15) . . ?
O3 C19 C20' 112.57(14) . . ?
O3 C19 H19A 108.9 . . ?
C20 C19 H19A 108.9 . . ?
C20' C19 H19A 71.1 . . ?
O3 C19 H19B 108.9 . . ?
C20 C19 H19B 108.9 . . ?
C20' C19 H19B 136.3 . . ?
H19A C19 H19B 107.7 . . ?
C19 C20 N1 115.65(18) . . ?
C19 C20 H20A 108.4 . . ?
N1 C20 H20A 108.4 . . ?
C19 C20 H20B 108.4 . . ?
N1 C20 H20B 108.4 . . ?
H20A C20 H20B 107.4 . . ?
N1 C21 H21A 109.5 . . ?
N1 C21 H21B 109.5 . . ?
N1 C21 H21C 109.5 . . ?
N1 C22 H22A 109.5 . . ?
N1 C22 H22B 109.5 . . ?
N1 C22 H22C 109.5 . . ?
O4 C23 C28 120.96(10) . . ?
O4 C23 C24 120.52(10) . . ?
C28 C23 C24 118.52(11) . . ?
C25 C24 C23 119.73(11) . . ?
C25 C24 C29 121.23(11) . . ?
C23 C24 C29 119.04(11) . . ?
C26 C25 C24 122.32(12) . . ?
C26 C25 H25 118.8 . . ?
C24 C25 H25 118.8 . . ?
C27 C26 C25 117.23(11) . . ?
C27 C26 C30 121.38(12) . . ?
C25 C26 C30 121.38(12) . . ?
C26 C27 C28 122.46(12) . . ?
C26 C27 H27 118.8 . . ?
C28 C27 H27 118.8 . . ?
C27 C28 C23 119.72(11) . . ?
C27 C28 C31 120.91(11) . . ?
C23 C28 C31 119.36(11) . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C30 H30A 109.5 . . ?
C26 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C26 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O5 C32 C33 111.88(10) . . ?
O5 C32 H32A 109.2 . . ?
C33 C32 H32A 109.2 . . ?
O5 C32 H32B 109.2 . . ?
C33 C32 H32B 109.2 . . ?
H32A C32 H32B 107.9 . . ?
N2 C33 C32 111.75(10) . . ?
N2 C33 H33A 109.3 . . ?
C32 C33 H33A 109.3 . . ?
N2 C33 H33B 109.3 . . ?
C32 C33 H33B 109.3 . . ?
H33A C33 H33B 107.9 . . ?
N2 C34 H34A 109.5 . . ?
N2 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
N2 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N2 C35 H35A 109.5 . . ?
N2 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N2 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O6 C36 C37 111.30(11) . . ?
O6 C36 H36A 109.4 . . ?
C37 C36 H36A 109.4 . . ?
O6 C36 H36B 109.4 . . ?
C37 C36 H36B 109.4 . . ?
H36A C36 H36B 108.0 . . ?
N3 C37 C36 112.11(11) . . ?
N3 C37 H37A 109.2 . . ?
C36 C37 H37A 109.2 . . ?
N3 C37 H37B 109.2 . . ?
C36 C37 H37B 109.2 . . ?
H37A C37 H37B 107.9 . . ?
N3 C38 H38A 109.5 . . ?
N3 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
N3 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N3 C39 H39A 109.5 . . ?
N3 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
N3 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O7 C40 C41 109.71(10) . 2_655 ?
O7 C40 H40A 109.7 . . ?
C41 C40 H40A 109.7 2_655 . ?
O7 C40 H40B 109.7 . . ?
C41 C40 H40B 109.7 2_655 . ?
H40A C40 H40B 108.2 . . ?
O7 C41 C40 109.74(11) . 2_655 ?
O7 C41 H41A 109.7 . . ?
C40 C41 H41A 109.7 2_655 . ?
O7 C41 H41B 109.7 . . ?
C40 C41 H41B 109.7 2_655 . ?
H41A C41 H41B 108.2 . . ?
N1 C20' C19 115.74(19) . . ?
N1 C20' H20C 108.3 . . ?
C19 C20' H20C 108.3 . . ?
N1 C20' H20D 108.3 . . ?
C19 C20' H20D 108.3 . . ?
H20C C20' H20D 107.4 . . ?
N1 C21' H21D 109.5 . . ?
N1 C21' H21E 109.5 . . ?
H21D C21' H21E 109.5 . . ?
N1 C21' H21F 109.5 . . ?
H21D C21' H21F 109.5 . . ?
H21E C21' H21F 109.5 . . ?
N1 C22' H22D 109.5 . . ?
N1 C22' H22E 109.5 . . ?
H22D C22' H22E 109.5 . . ?
N1 C22' H22F 109.5 . . ?
H22D C22' H22F 109.5 . . ?
H22E C22' H22F 109.5 . . ?
C2S C1S H1A 109.5 . . ?
C2S C1S H1B 109.5 . . ?
H1A C1S H1B 109.5 . . ?
C2S C1S H1C 109.5 . . ?
H1A C1S H1C 109.5 . . ?
H1B C1S H1C 109.5 . . ?
C1S C2S C3S 112.81(13) . . ?
C1S C2S H2A 109.0 . . ?
C3S C2S H2A 109.0 . . ?
C1S C2S H2B 109.0 . . ?
C3S C2S H2B 109.0 . . ?
H2A C2S H2B 107.8 . . ?
C4S C3S C2S 113.95(12) . . ?
C4S C3S H3A 108.8 . . ?
C2S C3S H3A 108.8 . . ?
C4S C3S H3B 108.8 . . ?
C2S C3S H3B 108.8 . . ?
H3A C3S H3B 107.7 . . ?
C5S C4S C3S 114.13(12) . . ?
C5S C4S H4A 108.7 . . ?
C3S C4S H4A 108.7 . . ?
C5S C4S H4B 108.7 . . ?
C3S C4S H4B 108.7 . . ?
H4A C4S H4B 107.6 . . ?
C4S C5S C6S 113.17(13) . . ?
C4S C5S H5A 108.9 . . ?
C6S C5S H5A 108.9 . . ?
C4S C5S H5B 108.9 . . ?
C6S C5S H5B 108.9 . . ?
H5A C5S H5B 107.8 . . ?
C5S C6S H6A 109.5 . . ?
C5S C6S H6B 109.5 . . ?
H6A C6S H6B 109.5 . . ?
C5S C6S H6C 109.5 . . ?
H6A C6S H6C 109.5 . . ?
H6B C6S H6C 109.5 . . ?
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
Li1 O2 1.886(2) . ?
Li1 O5 1.887(2) . ?
Li1 O1 1.897(2) . ?
Li2 O3 1.945(2) . ?
Li2 O6 1.949(2) . ?
Li2 O2 1.981(2) . ?
Li2 N1 2.165(2) . ?
Li3 O3 1.834(2) . ?
Li3 O1 1.901(2) . ?
Li3 O4 1.911(2) . ?
Li4 O5 1.871(2) . ?
Li4 O7 1.935(2) . ?
Li4 O4 1.936(2) . ?
Li4 O1 2.071(2) . ?
Li5 O6 1.868(2) . ?
Li5 O5 1.956(2) . ?
Li5 O2 2.001(2) . ?
Li5 N2 2.105(2) . ?
Li6 O3 1.915(2) . ?
Li6 O6 1.926(2) . ?
Li6 O4 1.993(2) . ?
Li6 N3 2.103(2) . ?
N1 C20' 1.363(3) . ?
N1 C22 1.404(3) . ?
N1 C21 1.509(3) . ?
N1 C21' 1.509(3) . ?
N1 C22' 1.510(3) . ?
N1 C20 1.536(3) . ?
N2 C34 1.4603(16) . ?
N2 C35 1.4632(16) . ?
N2 C33 1.4782(16) . ?
N3 C38 1.4635(18) . ?
N3 C39 1.4643(19) . ?
N3 C37 1.4758(19) . ?
O1 C1 1.3441(14) . ?
O2 C10 1.3365(14) . ?
O3 C19 1.3988(15) . ?
O4 C23 1.3423(14) . ?
O5 C32 1.3930(14) . ?
O6 C36 1.3885(15) . ?
O7 C41 1.4366(15) . ?
O7 C40 1.4376(15) . ?
C1 C6 1.4117(17) . ?
C1 C2 1.4142(17) . ?
C2 C3 1.3864(19) . ?
C2 C7 1.5073(18) . ?
C3 C4 1.391(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(2) . ?
C4 C8 1.5158(19) . ?
C5 C6 1.3904(17) . ?
C5 H5 0.9500 . ?
C6 C9 1.5067(17) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.4091(17) . ?
C10 C15 1.4133(17) . ?
C11 C12 1.3930(17) . ?
C11 C16 1.5072(18) . ?
C12 C13 1.389(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.388(2) . ?
C13 C17 1.5144(18) . ?
C14 C15 1.3922(17) . ?
C14 H14 0.9500 . ?
C15 C18 1.5061(18) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.405(3) . ?
C19 C20' 1.575(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C28 1.4097(17) . ?
C23 C24 1.4130(16) . ?
C24 C25 1.3935(17) . ?
C24 C29 1.5068(18) . ?
C25 C26 1.3925(19) . ?
C25 H25 0.9500 . ?
C26 C27 1.3921(19) . ?
C26 C30 1.5148(17) . ?
C27 C28 1.3928(17) . ?
C27 H27 0.9500 . ?
C28 C31 1.5098(17) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.5221(16) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.518(2) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.5026(18) 2_655 ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C40 1.5026(18) 2_655 ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C20' H20C 0.9900 . ?
C20' H20D 0.9900 . ?
C21' H21D 0.9800 . ?
C21' H21E 0.9800 . ?
C21' H21F 0.9800 . ?
C22' H22D 0.9800 . ?
C22' H22E 0.9800 . ?
C22' H22F 0.9800 . ?
C1S C2S 1.515(2) . ?
C1S H1A 0.9800 . ?
C1S H1B 0.9800 . ?
C1S H1C 0.9800 . ?
C2S C3S 1.519(2) . ?
C2S H2A 0.9900 . ?
C2S H2B 0.9900 . ?
C3S C4S 1.517(2) . ?
C3S H3A 0.9900 . ?
C3S H3B 0.9900 . ?
C4S C5S 1.516(2) . ?
C4S H4A 0.9900 . ?
C4S H4B 0.9900 . ?
C5S C6S 1.517(2) . ?
C5S H5A 0.9900 . ?
C5S H5B 0.9900 . ?
C6S H6A 0.9800 . ?
C6S H6B 0.9800 . ?
C6S H6C 0.9800 . ?
