#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/11/2011120.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2011120
loop_
_publ_author_name
'Helgeson, Roger C.'
'Knobler, Carolyn B.'
'Maverick, Emily F.'
'Trueblood, Kenneth N.'
'Deceased 7 May 1998'
_publ_section_title
;
 The lithium chloride complex of the anti isomer of the bridged
 spherand C₅₀H₄₈O₆
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              795
_journal_page_last               797
_journal_paper_doi               10.1107/S0108270100005722
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Li(C50 H48 O6)]Cl1, H2 O1'
_chemical_formula_moiety         'C50 H48 O6 . Li1 Cl1 . H2 O1'
_chemical_formula_sum            'C50 H50 Cl Li O7'
_chemical_formula_weight         805.29
_chemical_name_systematic
;
11,12,24,25-Tetrahydro-28,34-dimethoxy-3,6,16,19,31,37-hexamethyl-
1,21[1',3']:8,14[1",3"]-dibenzeno-10H,23H-tetrabenzo[f,h,o,z][1,5,10,14]-
tetraoxacyclooctadecin]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 108.958(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   44.486(5)
_cell_length_b                   12.1755(13)
_cell_length_c                   16.995(2)
_cell_measurement_reflns_used    4625
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.3
_cell_measurement_theta_min      2.2
_cell_volume                     8705.8(17)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SHELXTL (Sheldrick, 1995)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material
;
SHELXL-93 (Sheldrick, 1993) and local programs
;
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_device_type  'Bruker SMART 1K CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .073
_diffrn_reflns_av_sigmaI/netI    .0991
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -59
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27872
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    .139
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             3408
_exptl_crystal_size_max          .45
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .15
_refine_diff_density_max         .72
_refine_diff_density_min         -.64
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .929
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     556
_refine_ls_number_reflns         10410
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           .074
_refine_ls_shift/su_max          -.026
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1366P)²] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .241
_reflns_number_gt                4825
_reflns_number_total             10410
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            fr1274.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'No' changed to 'no' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (51 time).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'No' changed to 'no' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (51
time).

'_geom_angle_publ_flag' value 'No' changed to 'no' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (108 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.1366P)^2^] where P = (Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.1366P)^2^]
where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        8705.8(16)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2011120
_cod_database_fobs_code          2011120
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
C1 .18440(7) .2552(3) .2846(2) .0367(7) Uani d . 1 . C
C2 .17092(8) .1960(3) .2115(2) .0432(8) Uani d . 1 . C
H2 .14937 .1732 .1966 .052 Uiso calc R 1 . H
C3 .18861(9) .1697(3) .1598(2) .0474(9) Uani d . 1 . C
C4 .17357(11) .1092(3) .0782(2) .0654(11) Uani d . 1 . C
H4A .1825(5) .0351(8) .0823(6) .098 Uiso calc R 1 . H
H4B .1779(5) .1492(12) .0331(4) .098 Uiso calc R 1 . H
H4C .15055(14) .1044(19) .0667(9) .098 Uiso calc R 1 . H
C5 .22093(9) .1945(3) .1866(2) .0501(9) Uani d . 1 . C
H5 .23343 .1727 .1533 .060 Uiso calc R 1 . H
C6 .23549(8) .2508(3) .2613(2) .0432(8) Uani d . 1 . C
C7 .21596(7) .2872(3) .3057(2) .0352(7) Uani d . 1 . C
O8 .22861(5) .3587(2) .37231(12) .0371(5) Uani d . 1 . O
C9 .2363(2) .4594(8) .3425(6) .059(3) Uiso d P .40 1 C
H9A .2452 .5097 .3893 .088 Uiso calc PR .40 1 H
H9B .2171 .4918 .3033 .088 Uiso calc PR .40 1 H
H9C .2520 .4466 .3142 .088 Uiso calc PR .40 1 H
C9' .2191(2) .4742(5) .3449(4) .052(2) Uiso d P .60 2 C
H9D .2280 .5243 .3918 .078 Uiso calc PR .60 2 H
H9E .1959 .4801 .3253 .078 Uiso calc PR .60 2 H
H9F .2273 .4936 .2996 .078 Uiso calc PR .60 2 H
C10 .27041(7) .2650(3) .2982(2) .0433(8) Uani d . 1 . C
C11 .28909(8) .3101(3) .2548(2) .0536(10) Uani d . 1 . C
H11 .27949 .3285 .1978 .064 Uiso calc R 1 . H
C12 .32149(8) .3290(3) .2926(2) .0493(9) Uani d . 1 . C
C13 .34209(9) .3777(4) .2451(2) .0633(11) Uani d . 1 . C
H13A .3425(5) .4578(4) .2507(13) .095 Uiso calc R 1 . H
H13B .3332(4) .3578(17) .1862(4) .095 Uiso calc R 1 . H
H13C .3637(2) .3487(17) .2679(11) .095 Uiso calc R 1 . H
C14 .33476(8) .3056(3) .3769(2) .0415(8) Uani d . 1 . C
H14 .35651 .3226 .4042 .050 Uiso calc R 1 . H
C15 .31718(7) .2579(3) .4228(2) .0374(7) Uani d . 1 . C
C16 .28532(7) .2328(3) .3804(2) .0375(7) Uani d . 1 . C
O17 .26808(5) .1761(2) .42306(12) .0364(5) Uani d . 1 . O
C18 .25841(8) .0650(3) .3929(2) .0451(8) Uani d . 1 . C
H18A .27742 .0179 .4027 .059 Uiso calc R 1 . H
H18B .24687 .0667 .3323 .059 Uiso calc R 1 . H
C19 .23709(8) .0185(3) .4383(2) .0485(9) Uani d . 1 . C
H19A .23419 -.0609 .4257 .063 Uiso calc R 1 . H
H19B .24817 .0259 .4989 .063 Uiso calc R 1 . H
C20 .20473(8) .0706(3) .4182(2) .0440(8) Uani d . 1 . C
H20A .19402 .0714 .3573 .057 Uiso calc R 1 . H
H20B .19146 .0277 .4440 .057 Uiso calc R 1 . H
O21 .20850(5) .1813(2) .45012(12) .0349(5) Uani d . 1 . O
C22 .18049(7) .2426(3) .4269(2) .0352(7) Uani d . 1 . C
C23 .16722(7) .2705(3) .4882(2) .0358(7) Uani d . 1 . C
C24 .13848(7) .3267(3) .4633(2) .0428(8) Uani d . 1 . C
H24 .12876 .3445 .5038 .051 Uiso calc R 1 . H
C25 .12349(7) .3577(3) .3817(2) .0470(9) Uani d . 1 . C
C26 .09218(8) .4191(4) .3583(2) .0687(12) Uani d . 1 . C
H26A .07472(10) .3665(4) .3497(17) .103 Uiso calc R 1 . H
H26B .0892(3) .4604(19) .3068(10) .103 Uiso calc R 1 . H
H26C .0923(3) .4700(17) .4031(8) .103 Uiso calc R 1 . H
C27 .13831(7) .3333(3) .3229(2) .0450(8) Uani d . 1 . C
H27 .12857 .3556 .2668 .054 Uiso calc R 1 . H
C28 .16697(7) .2772(3) .3448(2) .0375(7) Uani d . 1 . C
C31 .01326(7) .2015(3) -.0675(2) .0377(7) Uani d . 1 . C
C32 .02411(8) .0966(3) -.0420(2) .0440(8) Uani d . 1 . C
H32 .01075 .0356 -.0643 .053 Uiso calc R 1 . H
C33 .05433(8) .0782(3) .0158(2) .0461(8) Uani d . 1 . C
C34 .06707(9) -.0362(3) .0395(3) .0648(11) Uani d . 1 . C
H34A .0692(6) -.0736(8) -.0094(5) .097 Uiso calc R 1 . H
H34B .0524(3) -.0774(8) .0607(16) .097 Uiso calc R 1 . H
H34C .0879(3) -.0319(3) .0828(13) .097 Uiso calc R 1 . H
C35 .07226(8) .1685(3) .0518(2) .0438(8) Uani d . 1 . C
H35 .09187 .1572 .0949 .053 Uiso calc R 1 . H
C36 .06271(7) .2755(3) .0273(2) .0382(7) Uani d . 1 . C
C37 .03425(7) .2893(3) -.0372(2) .0367(7) Uani d . 1 . C
O38 .02683(5) .3923(2) -.07343(12) .0373(5) Uani d . 1 . O
C39 .03304(13) .3911(4) -.1513(3) .0792(14) Uani d . 1 . C
H39A .05603(13) .388(2) -.1407(3) .119 Uiso calc R 1 . H
H39B .0245(6) .4581(11) -.1825(8) .119 Uiso calc R 1 . H
H39C .0229(6) .3267(13) -.1836(8) .119 Uiso calc R 1 . H
C40 .08126(7) .3731(3) .0684(2) .0370(7) Uani d . 1 . C
C41 .11335(7) .3840(3) .0783(2) .0390(7) Uani d . 1 . C
H41 .12381 .3272 .0589 .047 Uiso calc R 1 . H
C42 .13045(7) .4757(3) .1158(2) .0391(8) Uani d . 1 . C
C43 .16540(7) .4834(3) .1257(2) .0510(9) Uani d . 1 . C
H43A .16798(8) .4899(19) .0708(2) .077 Uiso calc R 1 . H
H43B .17632(12) .4172(9) .1536(13) .077 Uiso calc R 1 . H
H43C .17457(14) .5481(11) .1592(12) .077 Uiso calc R 1 . H
C44 .11448(7) .5605(3) .1387(2) .0381(7) Uani d . 1 . C
H44 .12590 .6251 .1619 .046 Uiso calc R 1 . H
C45 .08179(7) .5547(3) .1289(2) .0342(7) Uani d . 1 . C
C46 .06628(7) .4571(3) .0980(2) .0337(7) Uani d . 1 . C
O47 .03450(4) .4437(2) .09386(12) .0352(5) Uani d . 1 . O
C48 .02929(8) .3594(3) .1495(2) .0479(9) Uani d . 1 . C
H48A .03865 .3835 .2081 .062 Uiso calc R 1 . H
H48B .03986 .2902 .1425 .062 Uiso calc R 1 . H
C49 -.00581(8) .3398(3) .1298(2) .0444(8) Uani d . 1 . C
H49A -.00885 .2942 .1749 .058 Uiso calc R 1 . H
H49B -.01609 .4116 .1312 .058 Uiso calc R 1 . H
C50 -.02310(8) .2856(3) .0484(2) .0416(8) Uani d . 1 . C
H50A -.01211 .2166 .0430 .054 Uiso calc R 1 . H
H50B -.04501 .2669 .0463 .054 Uiso calc R 1 . H
O51 -.02411(5) .3586(2) -.01953(12) .0353(5) Uani d . 1 . O
C52 -.03645(7) .3111(3) -.0984(2) .0347(7) Uani d . 1 . C
C53 -.06544(7) .3504(3) -.1517(2) .0356(7) Uani d . 1 . C
C54 -.07885(7) .2932(3) -.2265(2) .0402(8) Uani d . 1 . C
H54 -.09877 .3170 -.2635 .048 Uiso calc R 1 . H
C55 -.06432(8) .2040(3) -.2483(2) .0458(9) Uani d . 1 . C
C56 -.08022(10) .1413(3) -.3290(2) .0626(11) Uani d . 1 . C
H56A -.0931(5) .1921(5) -.3713(5) .094 Uiso calc R 1 . H
H56B -.0938(5) .0835(14) -.3189(4) .094 Uiso calc R 1 . H
H56C -.06387(10) .1081(18) -.3486(9) .094 Uiso calc R 1 . H
C57 -.03407(8) .1724(3) -.1966(2) .0445(8) Uani d . 1 . C
H57 -.02337 .1131 -.2125 .053 Uiso calc R 1 . H
C58 -.01970(7) .2276(3) -.1222(2) .0367(7) Uani d . 1 . C
Li1 .2500 .2500 .5000 .058(2) Uani d S 1 . Li
Li2 .0000 .5000 .0000 .043(2) Uani d S 1 . Li
Cl1 .2421(2) .7445(9) .4914(6) .069(2) Uiso d P .13 1 Cl
Cl1' .22247(8) .7274(3) .4689(2) .0758(8) Uiso d P .37 2 Cl
O1S .1541(3) .6376(8) .3942(7) .170(4) Uani d P .50 2 O
Cl2 .00777(11) .0910(3) .2620(3) .0822(13) Uiso d P .30 3 Cl
O2S .0563(4) .1611(13) .3171(11) .147(5) Uiso d P .30 3 O
Cl3 .0273(2) .1102(6) .2679(5) .106(2) Uiso d P .20 4 Cl
O3S .0932(4) .1068(14) .2513(11) .099(5) Uiso d P .20 4 O
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl .1484 .1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -.0003 .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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C7 C1 C2 . . 118.8(3) ?
C7 C1 C28 . . 118.6(3) ?
C2 C1 C28 . . 122.3(3) ?
C1 C2 C3 . . 120.9(3) ?
C5 C3 C2 . . 118.6(3) ?
C5 C3 C4 . . 120.3(3) ?
C2 C3 C4 . . 121.0(3) ?
C3 C5 C6 . . 121.7(3) ?
C7 C6 C5 . . 117.3(3) ?
C7 C6 C10 . . 119.0(3) ?
C5 C6 C10 . . 123.4(3) ?
C1 C7 O8 . . 119.5(3) ?
C1 C7 C6 . . 121.8(3) ?
O8 C7 C6 . . 118.7(3) ?
C7 O8 C9 . . 109.4(4) ?
C7 O8 C9' . . 109.6(3) ?
C7 O8 Li1 . . 108.6(2) ?
C9 O8 Li1 . . 135.7(4) ?
C9' O8 Li1 . . 140.4(3) ?
C11 C10 C16 . . 118.1(3) ?
C11 C10 C6 . . 123.1(3) ?
C16 C10 C6 . . 118.8(3) ?
C10 C11 C12 . . 121.8(3) ?
C14 C12 C11 . . 118.1(3) ?
C14 C12 C13 . . 119.9(3) ?
C11 C12 C13 . . 122.0(3) ?
C12 C14 C15 . . 122.2(3) ?
C14 C15 C16 . . 117.4(3) ?
C14 C15 C23 . 7_556 120.3(3) ?
C16 C15 C23 . 7_556 122.3(3) ?
C10 C16 O17 . . 119.8(3) ?
C10 C16 C15 . . 121.8(3) ?
O17 C16 C15 . . 118.4(3) ?
C16 O17 C18 . . 115.0(2) ?
C16 O17 Li1 . . 122.2(2) ?
C18 O17 Li1 . . 121.4(2) ?
O17 C18 C19 . . 109.2(3) ?
C20 C19 C18 . . 116.0(3) ?
O21 C20 C19 . . 108.8(3) ?
C22 O21 C20 . . 114.2(2) ?
C22 O21 Li1 . . 121.7(2) ?
C20 O21 Li1 . . 122.8(2) ?
C28 C22 O21 . . 120.1(3) ?
C28 C22 C23 . . 121.6(3) ?
O21 C22 C23 . . 118.3(3) ?
C24 C23 C22 . . 117.5(3) ?
C24 C23 C15 . 7_556 120.3(3) ?
C22 C23 C15 . 7_556 122.2(3) ?
C25 C24 C23 . . 122.5(3) ?
C24 C25 C27 . . 118.3(3) ?
C24 C25 C26 . . 120.1(3) ?
C27 C25 C26 . . 121.6(3) ?
C28 C27 C25 . . 121.3(3) ?
C27 C28 C22 . . 118.5(3) ?
C27 C28 C1 . . 122.8(3) ?
C22 C28 C1 . . 118.7(3) ?
C32 C31 C37 . . 117.7(3) ?
C32 C31 C58 . . 124.3(3) ?
C37 C31 C58 . . 117.9(3) ?
C31 C32 C33 . . 121.6(3) ?
C35 C33 C32 . . 117.9(3) ?
C35 C33 C34 . . 120.3(3) ?
C32 C33 C34 . . 121.8(3) ?
C33 C35 C36 . . 122.5(3) ?
C37 C36 C35 . . 117.4(3) ?
C37 C36 C40 . . 120.0(3) ?
C35 C36 C40 . . 122.6(3) ?
O38 C37 C36 . . 118.9(3) ?
O38 C37 C31 . . 119.5(3) ?
C36 C37 C31 . . 121.7(3) ?
C37 O38 C39 . . 108.1(3) ?
C37 O38 Li2 . . 110.7(2) ?
C39 O38 Li2 . . 140.1(2) ?
C41 C40 C46 . . 118.5(3) ?
C41 C40 C36 . . 121.7(3) ?
C46 C40 C36 . . 119.8(3) ?
C42 C41 C40 . . 121.5(3) ?
C44 C42 C41 . . 118.5(3) ?
C44 C42 C43 . . 121.9(3) ?
C41 C42 C43 . . 119.5(3) ?
C42 C44 C45 . . 122.4(3) ?
C46 C45 C44 . . 117.0(3) ?
C46 C45 C53 . 5_565 122.7(3) ?
C44 C45 C53 . 5_565 120.3(3) ?
C45 C46 C40 . . 121.7(3) ?
C45 C46 O47 . . 119.2(3) ?
C40 C46 O47 . . 119.1(3) ?
C46 O47 C48 . . 114.7(2) ?
C46 O47 Li2 . . 121.0(2) ?
C48 O47 Li2 . . 121.9(2) ?
O47 C48 C49 . . 109.7(3) ?
C50 C49 C48 . . 117.3(3) ?
O51 C50 C49 . . 109.8(2) ?
C52 O51 C50 . . 114.3(2) ?
C52 O51 Li2 . . 122.5(2) ?
C50 O51 Li2 . . 121.4(2) ?
C58 C52 C53 . . 121.9(3) ?
C58 C52 O51 . . 119.9(3) ?
C53 C52 O51 . . 118.2(3) ?
C52 C53 C54 . . 116.7(3) ?
C52 C53 C45 . 5_565 121.6(3) ?
C54 C53 C45 . 5_565 121.6(3) ?
C55 C54 C53 . . 122.5(3) ?
C54 C55 C57 . . 119.3(3) ?
C54 C55 C56 . . 121.0(3) ?
C57 C55 C56 . . 119.7(3) ?
C58 C57 C55 . . 120.0(3) ?
C57 C58 C52 . . 119.0(3) ?
C57 C58 C31 . . 122.1(3) ?
C52 C58 C31 . . 118.9(3) ?
O21 Li1 O21 7_556 . 180.0 no
O21 Li1 O17 7_556 7_556 92.80(8) no
O21 Li1 O17 7_556 . 87.20(8) no
O17 Li1 O17 7_556 . 180.0 no
O21 Li1 O8 7_556 7_556 78.86(7) no
O17 Li1 O8 7_556 7_556 77.48(7) no
O21 Li1 O8 7_556 . 101.14(7) no
O17 Li1 O8 7_556 . 102.52(7) no
O21 Li1 O17 . 7_556 87.20(8) yes
O21 Li1 O17 . . 92.80(8) yes
O21 Li1 O8 . 7_556 101.14(7) yes
O17 Li1 O8 . 7_556 102.52(7) yes
O21 Li1 O8 . . 78.86(7) yes
O17 Li1 O8 . . 77.48(7) yes
O8 Li1 O8 7_556 . 180.0 no
O47 Li2 O47 5_565 . 180.0 no
O47 Li2 O51 5_565 5_565 94.05(8) no
O47 Li2 O51 5_565 . 85.95(8) no
O51 Li2 O51 5_565 . 180.0 no
O47 Li2 O38 5_565 5_565 80.75(8) no
O51 Li2 O38 5_565 5_565 76.82(7) no
O47 Li2 O38 5_565 . 99.25(8) no
O51 Li2 O38 5_565 . 103.18(7) no
O47 Li2 O51 . 5_565 85.95(8) yes
O47 Li2 O51 . . 94.05(8) yes
O47 Li2 O38 . 5_565 99.25(8) yes
O51 Li2 O38 . 5_565 103.18(7) yes
O47 Li2 O38 . . 80.75(8) yes
O51 Li2 O38 . . 76.82(7) yes
O38 Li2 O38 5_565 . 180.0 no
C1 C2 H2 . . 119.5 no
C3 C2 H2 . . 119.5 no
C3 C4 H4A . . 109.5 no
C3 C4 H4B . . 109.5 no
H4A C4 H4B . . 109.5 no
C3 C4 H4C . . 109.5 no
H4A C4 H4C . . 109.5 no
H4B C4 H4C . . 109.5 no
C3 C5 H5 . . 119.2 no
C6 C5 H5 . . 119.2 no
O8 C9 H9A . . 109.5 no
O8 C9 H9B . . 109.5 no
H9A C9 H9B . . 109.5 no
O8 C9 H9C . . 109.5 no
H9A C9 H9C . . 109.5 no
H9B C9 H9C . . 109.5 no
O8 C9' H9D . . 109.5 no
O8 C9' H9E . . 109.5 no
H9D C9' H9E . . 109.5 no
O8 C9' H9F . . 109.5 no
H9D C9' H9F . . 109.5 no
H9E C9' H9F . . 109.5 no
C10 C11 H11 . . 119.1 no
C12 C11 H11 . . 119.1 no
C12 C13 H13A . . 109.5 no
C12 C13 H13B . . 109.5 no
H13A C13 H13B . . 109.5 no
C12 C13 H13C . . 109.5 no
H13A C13 H13C . . 109.5 no
H13B C13 H13C . . 109.5 no
C12 C14 H14 . . 118.9 no
C15 C14 H14 . . 118.9 no
O17 C18 H18A . . 109.8 no
C19 C18 H18A . . 109.8 no
O17 C18 H18B . . 109.8 no
C19 C18 H18B . . 109.8 no
H18A C18 H18B . . 108.3 no
C20 C19 H19A . . 108.3 no
C18 C19 H19A . . 108.3 no
C20 C19 H19B . . 108.3 no
C18 C19 H19B . . 108.3 no
H19A C19 H19B . . 107.4 no
O21 C20 H20A . . 109.9 no
C19 C20 H20A . . 109.9 no
O21 C20 H20B . . 109.9 no
C19 C20 H20B . . 109.9 no
H20A C20 H20B . . 108.3 no
C25 C24 H24 . . 118.7 no
C23 C24 H24 . . 118.7 no
C25 C26 H26A . . 109.5 no
C25 C26 H26B . . 109.5 no
H26A C26 H26B . . 109.5 no
C25 C26 H26C . . 109.5 no
H26A C26 H26C . . 109.5 no
H26B C26 H26C . . 109.5 no
C28 C27 H27 . . 119.3 no
C25 C27 H27 . . 119.3 no
C31 C32 H32 . . 119.2 no
C33 C32 H32 . . 119.2 no
C33 C34 H34A . . 109.5 no
C33 C34 H34B . . 109.5 no
H34A C34 H34B . . 109.5 no
C33 C34 H34C . . 109.5 no
H34A C34 H34C . . 109.5 no
H34B C34 H34C . . 109.5 no
C33 C35 H35 . . 118.8 no
C36 C35 H35 . . 118.8 no
O38 C39 H39A . . 109.5 no
O38 C39 H39B . . 109.5 no
H39A C39 H39B . . 109.5 no
O38 C39 H39C . . 109.5 no
H39A C39 H39C . . 109.5 no
H39B C39 H39C . . 109.5 no
C42 C41 H41 . . 119.3 no
C40 C41 H41 . . 119.3 no
C42 C43 H43A . . 109.5 no
C42 C43 H43B . . 109.5 no
H43A C43 H43B . . 109.5 no
C42 C43 H43C . . 109.5 no
H43A C43 H43C . . 109.5 no
H43B C43 H43C . . 109.5 no
C42 C44 H44 . . 118.8 no
C45 C44 H44 . . 118.8 no
O47 C48 H48A . . 109.7 no
C49 C48 H48A . . 109.7 no
O47 C48 H48B . . 109.7 no
C49 C48 H48B . . 109.7 no
H48A C48 H48B . . 108.2 no
C50 C49 H49A . . 108.0 no
C48 C49 H49A . . 108.0 no
C50 C49 H49B . . 108.0 no
C48 C49 H49B . . 108.0 no
H49A C49 H49B . . 107.2 no
O51 C50 H50A . . 109.7 no
C49 C50 H50A . . 109.7 no
O51 C50 H50B . . 109.7 no
C49 C50 H50B . . 109.7 no
H50A C50 H50B . . 108.2 no
C55 C54 H54 . . 118.7 no
C53 C54 H54 . . 118.7 no
C55 C56 H56A . . 109.5 no
C55 C56 H56B . . 109.5 no
H56A C56 H56B . . 109.5 no
C55 C56 H56C . . 109.5 no
H56A C56 H56C . . 109.5 no
H56B C56 H56C . . 109.5 no
C58 C57 H57 . . 120.0 no
C55 C57 H57 . . 120.0 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C7 . 1.387(4) ?
C1 C2 . 1.392(4) ?
C1 C28 . 1.495(4) ?
C2 C3 . 1.394(5) ?
C3 C5 . 1.393(5) ?
C3 C4 . 1.520(5) ?
C5 C6 . 1.403(5) ?
C6 C7 . 1.395(4) ?
C6 C10 . 1.484(4) ?
C7 O8 . 1.394(3) ?
O8 C9 . 1.411(10) ?
O8 C9' . 1.498(6) ?
O8 Li1 . 2.455(2) yes
C10 C11 . 1.391(5) ?
C10 C16 . 1.394(4) ?
C11 C12 . 1.394(5) ?
C12 C14 . 1.390(4) ?
C12 C13 . 1.523(5) ?
C14 C15 . 1.398(4) ?
C15 C16 . 1.399(4) ?
C15 C23 7_556 1.485(4) ?
C16 O17 . 1.397(4) ?
O17 C18 . 1.461(4) ?
O17 Li1 . 1.962(2) yes
C18 C19 . 1.515(5) ?
C19 C20 . 1.507(5) ?
C20 O21 . 1.443(4) ?
O21 C22 . 1.394(3) ?
O21 Li1 . 1.952(2) yes
C22 C28 . 1.393(4) ?
C22 C23 . 1.397(4) ?
C23 C24 . 1.390(4) ?
C23 C15 7_556 1.485(4) ?
C24 C25 . 1.381(4) ?
C25 C27 . 1.397(5) ?
C25 C26 . 1.516(5) ?
C27 C28 . 1.387(4) ?
C31 C32 . 1.384(5) ?
C31 C37 . 1.402(4) ?
C31 C58 . 1.493(4) ?
C32 C33 . 1.401(5) ?
C33 C35 . 1.379(5) ?
C33 C34 . 1.509(5) ?
C35 C36 . 1.392(4) ?
C36 C37 . 1.389(4) ?
C36 C40 . 1.485(4) ?
C37 O38 . 1.389(4) ?
O38 C39 . 1.436(4) ?
O38 Li2 . 2.381(2) yes
C40 C41 . 1.388(4) ?
C40 C46 . 1.400(4) ?
C41 C42 . 1.385(4) ?
C42 C44 . 1.378(5) ?
C42 C43 . 1.511(4) ?
C44 C45 . 1.411(4) ?
C45 C46 . 1.389(4) ?
C45 C53 5_565 1.483(4) ?
C46 O47 . 1.402(3) ?
O47 C48 . 1.464(4) ?
O47 Li2 . 1.944(2) yes
C48 C49 . 1.506(4) ?
C49 C50 . 1.501(4) ?
C50 O51 . 1.446(4) ?
O51 C52 . 1.399(3) ?
O51 Li2 . 1.998(2) yes
C52 C58 . 1.396(4) ?
C52 C53 . 1.398(4) ?
C53 C54 . 1.400(4) ?
C53 C45 5_565 1.483(4) ?
C54 C55 . 1.375(5) ?
C55 C57 . 1.401(5) ?
C55 C56 . 1.529(5) ?
C57 C58 . 1.391(4) ?
Li1 O21 7_556 1.952(2) ?
Li1 O17 7_556 1.962(2) ?
Li1 O8 7_556 2.455(2) ?
Li2 O47 5_565 1.944(2) ?
Li2 O51 5_565 1.998(2) ?
Li2 O38 5_565 2.381(2) ?
Cl1 Cl1 7_566 .68(2) ?
Cl1' Cl1' 7_566 2.396(7) ?
Cl2 Cl2 2 .679(9) ?
Cl3 Cl3 2 2.30(2) ?
C2 H2 . .95 no
C4 H4A . .98 no
C4 H4B . .98 no
C4 H4C . .98 no
C5 H5 . .95 no
C9 H9A . .98 no
C9 H9B . .98 no
C9 H9C . .98 no
C9' H9D . .98 no
C9' H9E . .98 no
C9' H9F . .98 no
C11 H11 . .95 no
C13 H13A . .98 no
C13 H13B . .98 no
C13 H13C . .98 no
C14 H14 . .95 no
C18 H18A . .99 no
C18 H18B . .99 no
C19 H19A . .99 no
C19 H19B . .99 no
C20 H20A . .99 no
C20 H20B . .99 no
C24 H24 . .95 no
C26 H26A . .98 no
C26 H26B . .98 no
C26 H26C . .98 no
C27 H27 . .95 no
C32 H32 . .95 no
C34 H34A . .98 no
C34 H34B . .98 no
C34 H34C . .98 no
C35 H35 . .95 no
C39 H39A . .98 no
C39 H39B . .98 no
C39 H39C . .98 no
C41 H41 . .95 no
C43 H43A . .98 no
C43 H43B . .98 no
C43 H43C . .98 no
C44 H44 . .95 no
C48 H48A . .99 no
C48 H48B . .99 no
C49 H49A . .99 no
C49 H49B . .99 no
C50 H50A . .99 no
C50 H50B . .99 no
C54 H54 . .95 no
C56 H56A . .98 no
C56 H56B . .98 no
C56 H56C . .98 no
C57 H57 . .95 no
