#------------------------------------------------------------------------------
#$Date: 2025-08-21 03:19:08 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301842 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/50/48/4504809.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_4504809
loop_
_publ_author_name
'Morris, J. Jacob'
'Noll, Bruce C.'
'Henderson, Kenneth W.'
_publ_section_title
;
 Assembly of 63,66-Pillared Metal−Organic Bilayers and Diamondoid
 Lattices Using Molecular Li2O2Ring Dimers as Secondary Building Units
;
_journal_issue                   5
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1071
_journal_paper_doi               10.1021/cg0600187
_journal_volume                  6
_journal_year                    2006
_chemical_compound_source        synthesized
_chemical_formula_moiety         'C50 H68 Br4 Li4 O13'
_chemical_formula_sum            'C50 H68 Br4 Li4 O13'
_chemical_formula_weight         1224.44
_chemical_name_common
;
Lithium 4-Br-2,6-Dimethylphenoxide Dioxane
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                95.9360(10)
_cell_angle_beta                 97.9490(10)
_cell_angle_gamma                111.0180(10)
_cell_formula_units_Z            2
_cell_length_a                   10.7494(2)
_cell_length_b                   12.7727(3)
_cell_length_c                   22.2935(5)
_cell_measurement_reflns_used    7952
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.51
_cell_volume                     2790.74(11)
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004; Sheldrick, 2003)'
_computing_molecular_graphics    'XP (Sheldrick, 1998)'
_computing_publication_material  'XCIF (Sheldrick, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART Apex 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  0.0307
_diffrn_reflns_av_sigmaI/netI    0.0251
_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       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            54858
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         0.94
_diffrn_source_type              'Siemens KFFMO2K-90'
_exptl_absorpt_coefficient_mu    2.942
_exptl_absorpt_correction_T_max  0.457
_exptl_absorpt_correction_T_min  0.253
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, R.H. (1995) Acta Cryst. A51 33-38.'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1248
_exptl_crystal_recrystallization_method 'Recrystallized on standing in dioxane'
_exptl_crystal_size_max          0.497
_exptl_crystal_size_mid          0.442
_exptl_crystal_size_min          0.266
_refine_diff_density_max         0.672
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     751
_refine_ls_number_reflns         12758
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0267
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0312P)²+1.3013P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0657
_refine_ls_wR_factor_ref         0.0686
_reflns_number_gt                10879
_reflns_number_total             12758
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg0600187si20060111_095520.cif
_cod_data_source_block           jjm25
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2790.74(10)
_cod_database_code               4504809
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 0.6542(3) 0.4765(2) 0.83213(14) 0.0283(6) Uani 1 1 d . . .
Li2 Li 0.7374(3) 0.6346(3) 0.76868(15) 0.0284(6) Uani 1 1 d . . .
Li3 Li 0.4078(3) 0.9041(2) 0.63029(13) 0.0257(6) Uani 1 1 d . . .
Li4 Li 0.3011(3) 0.9915(2) 0.70729(15) 0.0296(6) Uani 1 1 d . . .
Br1 Br 0.66639(3) 0.97408(2) 1.046929(10) 0.05171(7) Uani 1 1 d . . .
Br2 Br 1.140141(18) 0.383725(17) 0.628033(9) 0.03331(5) Uani 1 1 d . . .
Br3 Br -0.331607(16) 0.700625(15) 0.472829(8) 0.02763(5) Uani 1 1 d . . .
Br4 Br 1.0192(4) 1.1824(5) 0.8880(2) 0.0417(6) Uani 0.43(3) 1 d P A 1
Br4' Br 1.0037(7) 1.1659(7) 0.8915(2) 0.0442(7) Uani 0.57(3) 1 d P A 2
O1 O 0.66946(12) 0.62925(10) 0.84183(6) 0.0295(3) Uani 1 1 d . B .
O2 O 0.73070(12) 0.48048(10) 0.76038(5) 0.0248(2) Uani 1 1 d . B .
O3 O 0.23205(11) 0.90300(10) 0.62759(6) 0.0280(3) Uani 1 1 d . . .
O4 O 0.47880(11) 0.99251(10) 0.70971(5) 0.0240(2) Uani 1 1 d . . .
O5 O 0.45976(13) 0.95143(11) 0.55159(5) 0.0287(3) Uani 1 1 d . . .
O6 O 0.32842(13) 1.14817(10) 0.74601(6) 0.0316(3) Uani 1 1 d . . .
O7 O 0.16302(14) 0.91844(11) 0.75740(8) 0.0431(4) Uani 1 1 d . . .
O8 O 0.6759(3) 0.4149(2) 0.91126(11) 0.0303(5) Uani 0.880(5) 1 d P B 1
O8' O 0.7299(16) 0.4354(16) 0.9063(8) 0.025(3) Uani 0.120(5) 1 d P B 2
O9 O 0.6219(10) 0.6578(5) 0.6930(5) 0.0238(12) Uani 0.83(6) 1 d P B 1
O9' O 0.645(4) 0.677(6) 0.711(3) 0.036(7) Uani 0.17(6) 1 d P B 2
O10 O 0.47779(12) 0.77563(11) 0.63444(6) 0.0282(3) Uani 1 1 d . . .
O11 O 0.45806(13) 1.37577(10) 0.80520(6) 0.0329(3) Uani 1 1 d . . .
O12 O 0.80065(18) 0.39402(18) 1.02676(7) 0.0609(5) Uani 1 1 d . . .
O13 O -0.0962(3) 0.7563(3) 0.75243(14) 0.0260(6) Uani 0.691(4) 1 d P . 1
O13' O -0.0833(6) 0.7616(6) 0.7798(3) 0.0234(12) Uani 0.309(4) 1 d P . 2
C1 C 0.66836(18) 0.70287(14) 0.88799(8) 0.0262(4) Uani 1 1 d . . .
C2 C 0.79112(19) 0.77674(16) 0.92715(9) 0.0324(4) Uani 1 1 d . B .
C3 C 0.7891(2) 0.85676(16) 0.97396(9) 0.0343(4) Uani 1 1 d . . .
H3 H 0.8717 0.9079 0.9993 0.041 Uiso 1 1 calc R B .
C4 C 0.6670(2) 0.86167(16) 0.98353(8) 0.0331(4) Uani 1 1 d . B .
C5 C 0.5455(2) 0.78781(16) 0.94794(8) 0.0302(4) Uani 1 1 d . . .
H5 H 0.4624 0.7910 0.9562 0.036 Uiso 1 1 calc R B .
C6 C 0.54457(18) 0.70850(14) 0.89993(8) 0.0262(4) Uani 1 1 d . B .
C7 C 0.9232(2) 0.7661(2) 0.91855(12) 0.0507(6) Uani 1 1 d . . .
H7A H 0.9991 0.8295 0.9449 0.076 Uiso 1 1 calc R B .
H7B H 0.9325 0.7679 0.8755 0.076 Uiso 1 1 calc R . .
H7C H 0.9239 0.6940 0.9297 0.076 Uiso 1 1 calc R . .
C8 C 0.41190(19) 0.62917(16) 0.86002(9) 0.0340(4) Uani 1 1 d . . .
H8A H 0.3364 0.6323 0.8793 0.051 Uiso 1 1 calc R B .
H8B H 0.4096 0.5513 0.8553 0.051 Uiso 1 1 calc R . .
H8C H 0.4035 0.6524 0.8196 0.051 Uiso 1 1 calc R . .
C9 C 0.81752(16) 0.45416(13) 0.73115(8) 0.0210(3) Uani 1 1 d . . .
C10 C 0.79341(16) 0.42858(14) 0.66632(8) 0.0222(3) Uani 1 1 d . B .
C11 C 0.89085(16) 0.40956(14) 0.63648(8) 0.0237(3) Uani 1 1 d . . .
H11 H 0.8750 0.3942 0.5929 0.028 Uiso 1 1 calc R B .
C12 C 1.01066(17) 0.41302(14) 0.67026(8) 0.0234(3) Uani 1 1 d . B .
C13 C 1.03507(17) 0.43406(15) 0.73344(8) 0.0268(4) Uani 1 1 d . . .
H13 H 1.1174 0.4351 0.7560 0.032 Uiso 1 1 calc R B .
C14 C 0.93978(17) 0.45387(15) 0.76452(8) 0.0263(4) Uani 1 1 d . B .
C15 C 0.66072(18) 0.41921(17) 0.62871(8) 0.0303(4) Uani 1 1 d . . .
H15A H 0.6709 0.4247 0.5860 0.045 Uiso 1 1 calc R B .
H15B H 0.6351 0.4810 0.6454 0.045 Uiso 1 1 calc R . .
H15C H 0.5900 0.3459 0.6303 0.045 Uiso 1 1 calc R . .
C16 C 0.10955(16) 0.85957(14) 0.59278(8) 0.0228(3) Uani 1 1 d . . .
C17 C 0.03227(16) 0.92768(14) 0.58225(8) 0.0237(3) Uani 1 1 d . . .
C18 C -0.09800(16) 0.88033(14) 0.54662(8) 0.0233(3) Uani 1 1 d . . .
H18 H -0.1488 0.9266 0.5391 0.028 Uiso 1 1 calc R . .
C19 C -0.15319(15) 0.76570(14) 0.52219(7) 0.0222(3) Uani 1 1 d . . .
C20 C -0.08057(16) 0.69709(14) 0.53141(7) 0.0233(3) Uani 1 1 d . . .
H20 H -0.1203 0.6185 0.5143 0.028 Uiso 1 1 calc R . .
C21 C 0.05095(16) 0.74282(14) 0.56572(8) 0.0235(3) Uani 1 1 d . . .
C22 C 0.09208(19) 1.05227(15) 0.60939(10) 0.0350(4) Uani 1 1 d . . .
H22A H 0.0290 1.0881 0.5954 0.052 Uiso 1 1 calc R . .
H22B H 0.1784 1.0889 0.5961 0.052 Uiso 1 1 calc R . .
H22C H 0.1078 1.0608 0.6543 0.052 Uiso 1 1 calc R . .
C23 C 0.12972(19) 0.66741(16) 0.57481(9) 0.0338(4) Uani 1 1 d . . .
H23A H 0.1396 0.6558 0.6177 0.051 Uiso 1 1 calc R . .
H23B H 0.2197 0.7035 0.5647 0.051 Uiso 1 1 calc R . .
H23C H 0.0811 0.5938 0.5479 0.051 Uiso 1 1 calc R . .
C24 C 0.59514(16) 1.03203(13) 0.74927(7) 0.0208(3) Uani 1 1 d . . .
C25 C 0.60272(18) 1.00698(14) 0.80983(8) 0.0243(3) Uani 1 1 d . . .
C26 C 0.72631(19) 1.04842(16) 0.85069(8) 0.0293(4) Uani 1 1 d . . .
H26 H 0.7306 1.0303 0.8910 0.035 Uiso 1 1 calc R . .
C27 C 0.84261(18) 1.11573(16) 0.83269(8) 0.0292(4) Uani 1 1 d . A .
C28 C 0.83972(17) 1.14242(14) 0.77420(8) 0.0263(4) Uani 1 1 d . . .
H28 H 0.9208 1.1892 0.7627 0.032 Uiso 1 1 calc R . .
C29 C 0.71739(16) 1.10049(13) 0.73211(8) 0.0226(3) Uani 1 1 d . . .
C30 C 0.4760(2) 0.93494(16) 0.83031(9) 0.0326(4) Uani 1 1 d . . .
H30A H 0.4964 0.9342 0.8745 0.049 Uiso 1 1 calc R . .
H30B H 0.4431 0.8571 0.8078 0.049 Uiso 1 1 calc R . .
H30C H 0.4060 0.9667 0.8219 0.049 Uiso 1 1 calc R . .
C31 C 0.71475(18) 1.12921(16) 0.66839(8) 0.0303(4) Uani 1 1 d . . .
H31A H 0.8068 1.1760 0.6640 0.046 Uiso 1 1 calc R . .
H31B H 0.6554 1.1714 0.6613 0.046 Uiso 1 1 calc R . .
H31C H 0.6803 1.0589 0.6383 0.046 Uiso 1 1 calc R . .
C32 C 0.45141(19) 0.88165(15) 0.49556(8) 0.0289(4) Uani 1 1 d . . .
H32A H 0.3603 0.8589 0.4697 0.035 Uiso 1 1 calc R . .
H32B H 0.4649 0.8118 0.5047 0.035 Uiso 1 1 calc R . .
C33 C 0.4417(2) 1.05388(16) 0.53862(8) 0.0308(4) Uani 1 1 d . . .
H33A H 0.4484 1.1022 0.5775 0.037 Uiso 1 1 calc R . .
H33B H 0.3505 1.0342 0.5135 0.037 Uiso 1 1 calc R . .
C34 C 0.6610(2) 0.70742(18) 0.64100(10) 0.0353(4) Uani 1 1 d . . .
H34A H 0.6160 0.6506 0.6032 0.042 Uiso 1 1 calc R B 1
H34B H 0.7604 0.7314 0.6441 0.042 Uiso 1 1 calc R B 1
C35 C 0.62183(19) 0.80862(17) 0.63733(9) 0.0321(4) Uani 1 1 d . B .
H35A H 0.6716 0.8676 0.6738 0.038 Uiso 1 1 calc R . .
H35B H 0.6472 0.8414 0.6004 0.038 Uiso 1 1 calc R . .
C36 C 0.48064(18) 0.62392(16) 0.69031(9) 0.0316(4) Uani 1 1 d . . .
H36A H 0.4559 0.5906 0.7272 0.038 Uiso 1 1 calc R B 1
H36B H 0.4313 0.5652 0.6536 0.038 Uiso 1 1 calc R B 1
C37 C 0.44079(18) 0.72411(17) 0.68718(9) 0.0307(4) Uani 1 1 d . B .
H37A H 0.3415 0.6996 0.6847 0.037 Uiso 1 1 calc R . .
H37B H 0.4863 0.7808 0.7250 0.037 Uiso 1 1 calc R . .
C38 C 0.6586(3) 0.4707(2) 0.96713(11) 0.0420(7) Uani 0.880(5) 1 d P B 1
H38A H 0.5755 0.4214 0.9799 0.050 Uiso 0.880(5) 1 calc PR B 1
H38B H 0.6482 0.5426 0.9601 0.050 Uiso 0.880(5) 1 calc PR B 1
C38' C 0.7775(18) 0.5126(13) 0.9640(7) 0.035(5) Uani 0.120(5) 1 d P B 2
H38C H 0.8734 0.5586 0.9634 0.042 Uiso 0.120(5) 1 calc PR B 2
H38D H 0.7288 0.5650 0.9599 0.042 Uiso 0.120(5) 1 calc PR B 2
C39 C 0.6976(3) 0.3134(2) 0.92234(11) 0.0346(6) Uani 0.880(5) 1 d P B 1
H39A H 0.7117 0.2760 0.8841 0.041 Uiso 0.880(5) 1 calc PR B 1
H39B H 0.6163 0.2599 0.9345 0.041 Uiso 0.880(5) 1 calc PR B 1
C39' C 0.773(2) 0.3373(16) 0.9111(9) 0.038(4) Uani 0.120(5) 1 d P B 2
H39C H 0.7336 0.2807 0.8729 0.046 Uiso 0.120(5) 1 calc PR B 2
H39D H 0.8730 0.3637 0.9173 0.046 Uiso 0.120(5) 1 calc PR B 2
C40 C 0.41356(19) 1.23457(15) 0.71670(9) 0.0316(4) Uani 1 1 d . . .
H40A H 0.3808 1.2158 0.6717 0.038 Uiso 1 1 calc R . .
H40B H 0.5077 1.2375 0.7252 0.038 Uiso 1 1 calc R . .
C41 C 0.41136(19) 1.34791(16) 0.74021(10) 0.0348(4) Uani 1 1 d . . .
H41A H 0.4703 1.4070 0.7200 0.042 Uiso 1 1 calc R . .
H41B H 0.3178 1.3459 0.7302 0.042 Uiso 1 1 calc R . .
C42 C 0.3746(2) 1.17683(15) 0.81126(9) 0.0323(4) Uani 1 1 d . . .
H42A H 0.4681 1.1791 0.8216 0.039 Uiso 1 1 calc R . .
H42B H 0.3154 1.1180 0.8315 0.039 Uiso 1 1 calc R . .
C43 C 0.7777(3) 0.4950(3) 1.01621(11) 0.0672(8) Uani 1 1 d . B .
H43A H 0.8593 0.5493 1.0046 0.081 Uiso 1 1 calc R C 1
H43B H 0.7634 0.5313 1.0547 0.081 Uiso 1 1 calc R C 1
C44 C 0.8193(3) 0.3410(3) 0.97223(12) 0.0540(8) Uani 0.880(5) 1 d P B 1
H44A H 0.8328 0.2703 0.9793 0.065 Uiso 0.880(5) 1 calc PR B 1
H44B H 0.9013 0.3921 0.9594 0.065 Uiso 0.880(5) 1 calc PR B 1
C44' C 0.725(2) 0.2856(16) 0.9635(7) 0.037(5) Uani 0.120(5) 1 d P B 2
H44C H 0.7526 0.2207 0.9688 0.045 Uiso 0.120(5) 1 calc PR B 2
H44D H 0.6246 0.2584 0.9577 0.045 Uiso 0.120(5) 1 calc PR B 2
C45 C 0.0694(3) 0.9476(2) 0.78901(14) 0.0283(7) Uani 0.691(4) 1 d P . 1
H45A H 0.0857 1.0292 0.7900 0.034 Uiso 0.691(4) 1 calc PR . 1
H45B H 0.0814 0.9333 0.8318 0.034 Uiso 0.691(4) 1 calc PR . 1
C45' C 0.0254(6) 0.9399(5) 0.7448(3) 0.0285(15) Uani 0.309(4) 1 d P . 2
H45C H 0.0434 1.0223 0.7510 0.034 Uiso 0.309(4) 1 calc PR . 2
H45D H -0.0249 0.9055 0.7024 0.034 Uiso 0.309(4) 1 calc PR . 2
C46 C 0.1431(4) 0.7999(4) 0.7604(2) 0.0386(10) Uani 0.691(4) 1 d P . 1
H46A H 0.1499 0.7868 0.8036 0.046 Uiso 0.691(4) 1 calc PR . 1
H46B H 0.2124 0.7798 0.7424 0.046 Uiso 0.691(4) 1 calc PR . 1
C46' C 0.1118(9) 0.7947(8) 0.7335(4) 0.0266(18) Uani 0.309(4) 1 d P . 2
H46C H 0.1874 0.7700 0.7279 0.032 Uiso 0.309(4) 1 calc PR . 2
H46D H 0.0477 0.7751 0.6939 0.032 Uiso 0.309(4) 1 calc PR . 2
C47 C -0.0718(3) 0.8754(2) 0.75518(18) 0.0287(7) Uani 0.691(4) 1 d P . 1
H47A H -0.1385 0.8935 0.7763 0.034 Uiso 0.691(4) 1 calc PR . 1
H47B H -0.0838 0.8927 0.7130 0.034 Uiso 0.691(4) 1 calc PR . 1
C47' C -0.0522(7) 0.8826(5) 0.7913(4) 0.0279(14) Uani 0.309(4) 1 d P . 2
H47C H 0.0025 0.9151 0.8331 0.034 Uiso 0.309(4) 1 calc PR . 2
H47D H -0.1375 0.8964 0.7890 0.034 Uiso 0.309(4) 1 calc PR . 2
C48 C 0.0038(3) 0.7300(2) 0.72425(14) 0.0337(7) Uani 0.691(4) 1 d P . 1
H48A H -0.0027 0.7462 0.6817 0.040 Uiso 0.691(4) 1 calc PR . 1
H48B H -0.0133 0.6482 0.7225 0.040 Uiso 0.691(4) 1 calc PR . 1
C48' C 0.0418(5) 0.7418(5) 0.7825(3) 0.0261(14) Uani 0.309(4) 1 d P . 2
H48C H 0.0218 0.6591 0.7759 0.031 Uiso 0.309(4) 1 calc PR . 2
H48D H 0.1008 0.7759 0.8233 0.031 Uiso 0.309(4) 1 calc PR . 2
C49 C 0.3719(2) 1.29048(15) 0.83427(10) 0.0364(4) Uani 1 1 d . . .
H49A H 0.2779 1.2877 0.8251 0.044 Uiso 1 1 calc R . .
H49B H 0.4036 1.3096 0.8793 0.044 Uiso 1 1 calc R . .
C50 C 0.9660(2) 0.4768(2) 0.83356(9) 0.0488(6) Uani 1 1 d . . .
H50A H 1.0538 0.4733 0.8496 0.073 Uiso 1 1 calc R B .
H50B H 0.8940 0.4194 0.8484 0.073 Uiso 1 1 calc R . .
H50C H 0.9674 0.5525 0.8476 0.073 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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
O1 Li1 O2 95.72(15) . .
O1 Li1 O8' 113.4(6) . .
O2 Li1 O8' 122.2(5) . .
O1 Li1 O11 108.68(16) . 1_545
O2 Li1 O11 105.75(15) . 1_545
O8' Li1 O11 109.8(5) . 1_545
O1 Li1 O8 115.12(17) . .
O2 Li1 O8 135.44(18) . .
O8' Li1 O8 16.6(4) . .
O11 Li1 O8 94.36(15) 1_545 .
O9' Li2 O1 113.3(18) . .
O9' Li2 O2 120(3) . .
O1 Li2 O2 94.80(14) . .
O9' Li2 O13' 99.4(16) . 1_655
O1 Li2 O13' 110.8(2) . 1_655
O2 Li2 O13' 118.7(2) . 1_655
O9' Li2 O13 86.2(13) . 1_655
O1 Li2 O13 126.76(19) . 1_655
O2 Li2 O13 117.92(17) . 1_655
O13' Li2 O13 17.16(15) 1_655 1_655
O9' Li2 O9 9(3) . .
O1 Li2 O9 117.2(2) . .
O2 Li2 O9 111.1(2) . .
O13' Li2 O9 104.7(3) 1_655 .
O13 Li2 O9 90.1(2) 1_655 .
O3 Li3 O4 95.09(14) . .
O3 Li3 O5 105.39(14) . .
O4 Li3 O5 126.35(16) . .
O3 Li3 O10 130.59(16) . .
O4 Li3 O10 103.10(14) . .
O5 Li3 O10 99.84(14) . .
O3 Li4 O4 94.22(14) . .
O3 Li4 O6 136.15(19) . .
O4 Li4 O6 105.00(14) . .
O3 Li4 O7 104.80(14) . .
O4 Li4 O7 129.58(19) . .
O6 Li4 O7 92.76(14) . .
O3 Li4 C46' 79.3(2) . .
O4 Li4 C46' 115.5(2) . .
O6 Li4 C46' 123.6(2) . .
O7 Li4 C46' 30.9(2) . .
C1 O1 Li2 137.26(15) . .
C1 O1 Li1 134.70(15) . .
Li2 O1 Li1 85.60(14) . .
C9 O2 Li1 146.90(14) . .
C9 O2 Li2 119.06(13) . .
Li1 O2 Li2 83.75(14) . .
C16 O3 Li3 141.47(14) . .
C16 O3 Li4 132.80(14) . .
Li3 O3 Li4 85.59(13) . .
C24 O4 Li3 137.52(14) . .
C24 O4 Li4 137.32(14) . .
Li3 O4 Li4 85.10(14) . .
C32 O5 C33 109.92(13) . .
C32 O5 Li3 128.77(14) . .
C33 O5 Li3 114.62(13) . .
C42 O6 C40 109.52(13) . .
C42 O6 Li4 116.73(14) . .
C40 O6 Li4 112.37(14) . .
C45 O7 C46 109.0(2) . .
C45 O7 C46' 111.8(4) . .
C46 O7 C45' 113.8(3) . .
C46' O7 C45' 100.1(4) . .
C45 O7 Li4 137.57(17) . .
C46 O7 Li4 113.3(2) . .
C46' O7 Li4 105.2(4) . .
C45' O7 Li4 115.8(3) . .
C39 O8 C38 109.5(2) . .
C39 O8 Li1 130.3(2) . .
C38 O8 Li1 120.0(2) . .
C38' O8' C39' 109.8(15) . .
C38' O8' Li1 121.6(13) . .
C39' O8' Li1 127.6(13) . .
C36 O9 C34 111.1(9) . .
C36 O9 Li2 118.4(5) . .
C34 O9 Li2 130.5(6) . .
C36 O9' C34 91(3) . .
C36 O9' Li2 124.7(17) . .
C34 O9' Li2 136(2) . .
C37 O10 C35 109.32(13) . .
C37 O10 Li3 108.27(13) . .
C35 O10 Li3 115.30(13) . .
C41 O11 C49 109.43(14) . .
C41 O11 Li1 114.96(14) . 1_565
C49 O11 Li1 130.02(15) . 1_565
C44 O12 C43 109.7(2) . .
C43 O12 C44' 111.6(6) . .
C48 O13 C47 110.0(2) . .
C48 O13 Li2 122.2(2) . 1_455
C47 O13 Li2 126.8(2) . 1_455
C47' O13' C48' 109.4(5) . .
C47' O13' Li2 128.6(5) . 1_455
C48' O13' Li2 121.9(4) . 1_455
O1 C1 C6 120.84(16) . .
O1 C1 C2 120.64(16) . .
C6 C1 C2 118.51(16) . .
C3 C2 C1 120.08(18) . .
C3 C2 C7 120.35(18) . .
C1 C2 C7 119.56(17) . .
C4 C3 C2 119.89(18) . .
C4 C3 H3 120.1 . .
C2 C3 H3 120.1 . .
C5 C4 C3 121.40(17) . .
C5 C4 Br1 119.25(15) . .
C3 C4 Br1 119.34(15) . .
C4 C5 C6 119.96(17) . .
C4 C5 H5 120.0 . .
C6 C5 H5 120.0 . .
C5 C6 C1 120.07(17) . .
C5 C6 C8 120.10(17) . .
C1 C6 C8 119.83(16) . .
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 . .
C6 C8 H8A 109.5 . .
C6 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C6 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
O2 C9 C10 121.48(15) . .
O2 C9 C14 120.35(15) . .
C10 C9 C14 118.15(15) . .
C11 C10 C9 120.38(15) . .
C11 C10 C15 119.19(15) . .
C9 C10 C15 120.42(15) . .
C12 C11 C10 120.03(15) . .
C12 C11 H11 120.0 . .
C10 C11 H11 120.0 . .
C13 C12 C11 120.89(15) . .
C13 C12 Br2 120.16(13) . .
C11 C12 Br2 118.93(13) . .
C12 C13 C14 120.35(15) . .
C12 C13 H13 119.8 . .
C14 C13 H13 119.8 . .
C13 C14 C9 120.12(15) . .
C13 C14 C50 120.50(16) . .
C9 C14 C50 119.37(16) . .
C10 C15 H15A 109.5 . .
C10 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C10 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
O3 C16 C17 120.94(15) . .
O3 C16 C21 120.85(15) . .
C17 C16 C21 118.20(15) . .
C18 C17 C16 120.42(15) . .
C18 C17 C22 119.94(15) . .
C16 C17 C22 119.64(15) . .
C19 C18 C17 119.84(15) . .
C19 C18 H18 120.1 . .
C17 C18 H18 120.1 . .
C20 C19 C18 121.20(15) . .
C20 C19 Br3 118.84(12) . .
C18 C19 Br3 119.94(12) . .
C19 C20 C21 120.10(15) . .
C19 C20 H20 119.9 . .
C21 C20 H20 119.9 . .
C20 C21 C16 120.20(15) . .
C20 C21 C23 119.59(15) . .
C16 C21 C23 120.20(15) . .
C17 C22 H22A 109.5 . .
C17 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C17 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C21 C23 H23A 109.5 . .
C21 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C21 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
O4 C24 C25 121.36(15) . .
O4 C24 C29 120.84(14) . .
C25 C24 C29 117.79(15) . .
C26 C25 C24 120.59(16) . .
C26 C25 C30 119.56(16) . .
C24 C25 C30 119.85(16) . .
C27 C26 C25 120.03(16) . .
C27 C26 H26 120.0 . .
C25 C26 H26 120.0 . .
C26 C27 C28 121.26(16) . .
C26 C27 Br4' 116.3(3) . .
C28 C27 Br4' 122.4(3) . .
C26 C27 Br4 122.8(2) . .
C28 C27 Br4 115.9(2) . .
C27 C28 C29 119.78(16) . .
C27 C28 H28 120.1 . .
C29 C28 H28 120.1 . .
C28 C29 C24 120.54(15) . .
C28 C29 C31 119.63(15) . .
C24 C29 C31 119.83(15) . .
C25 C30 H30A 109.5 . .
C25 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C25 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C29 C31 H31A 109.5 . .
C29 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C29 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
O5 C32 C33 109.90(15) . 2_676
O5 C32 H32A 109.7 . .
C33 C32 H32A 109.7 2_676 .
O5 C32 H32B 109.7 . .
C33 C32 H32B 109.7 2_676 .
H32A C32 H32B 108.2 . .
O5 C33 C32 110.09(15) . 2_676
O5 C33 H33A 109.6 . .
C32 C33 H33A 109.6 2_676 .
O5 C33 H33B 109.6 . .
C32 C33 H33B 109.6 2_676 .
H33A C33 H33B 108.2 . .
O9 C34 C35 110.1(2) . .
C35 C34 O9' 105(2) . .
O9 C34 H34A 109.6 . .
C35 C34 H34A 109.6 . .
O9' C34 H34A 122.8 . .
O9 C34 H34B 109.6 . .
C35 C34 H34B 109.6 . .
O9' C34 H34B 100.5 . .
H34A C34 H34B 108.1 . .
O10 C35 C34 110.27(15) . .
O10 C35 H35A 109.6 . .
C34 C35 H35A 109.6 . .
O10 C35 H35B 109.6 . .
C34 C35 H35B 109.6 . .
H35A C35 H35B 108.1 . .
O9 C36 C37 109.9(2) . .
C37 C36 O9' 105(2) . .
O9 C36 H36A 109.7 . .
C37 C36 H36A 109.7 . .
O9' C36 H36A 99.7 . .
O9 C36 H36B 109.7 . .
C37 C36 H36B 109.7 . .
O9' C36 H36B 123.4 . .
H36A C36 H36B 108.2 . .
O10 C37 C36 110.89(15) . .
O10 C37 H37A 109.5 . .
C36 C37 H37A 109.5 . .
O10 C37 H37B 109.5 . .
C36 C37 H37B 109.5 . .
H37A C37 H37B 108.0 . .
O8 C38 C43 109.9(2) . .
O8 C38 H38A 109.7 . .
C43 C38 H38A 109.7 . .
O8 C38 H38B 109.7 . .
C43 C38 H38B 109.7 . .
H38A C38 H38B 108.2 . .
C43 C38' O8' 131.1(15) . .
C43 C38' H38C 104.5 . .
O8' C38' H38C 104.5 . .
C43 C38' H38D 104.5 . .
O8' C38' H38D 104.5 . .
H38C C38' H38D 105.6 . .
O8 C39 C44 110.6(2) . .
O8 C39 H39A 109.5 . .
C44 C39 H39A 109.5 . .
O8 C39 H39B 109.5 . .
C44 C39 H39B 109.5 . .
H39A C39 H39B 108.1 . .
C44' C39' O8' 108.2(15) . .
C44' C39' H39C 110.1 . .
O8' C39' H39C 110.1 . .
C44' C39' H39D 110.1 . .
O8' C39' H39D 110.1 . .
H39C C39' H39D 108.4 . .
O6 C40 C41 109.99(15) . .
O6 C40 H40A 109.7 . .
C41 C40 H40A 109.7 . .
O6 C40 H40B 109.7 . .
C41 C40 H40B 109.7 . .
H40A C40 H40B 108.2 . .
O11 C41 C40 110.15(15) . .
O11 C41 H41A 109.6 . .
C40 C41 H41A 109.6 . .
O11 C41 H41B 109.6 . .
C40 C41 H41B 109.6 . .
H41A C41 H41B 108.1 . .
O6 C42 C49 110.17(16) . .
O6 C42 H42A 109.6 . .
C49 C42 H42A 109.6 . .
O6 C42 H42B 109.6 . .
C49 C42 H42B 109.6 . .
H42A C42 H42B 108.1 . .
C38' C43 O12 114.1(8) . .
C38' C43 C38 52.3(9) . .
O12 C43 C38 112.1(2) . .
C38' C43 H43A 59.1 . .
O12 C43 H43A 109.2 . .
C38 C43 H43A 109.2 . .
C38' C43 H43B 136.7 . .
O12 C43 H43B 109.2 . .
C38 C43 H43B 109.2 . .
H43A C43 H43B 107.9 . .
O12 C44 C39 110.1(2) . .
O12 C44 H44A 109.6 . .
C39 C44 H44A 109.6 . .
O12 C44 H44B 109.6 . .
C39 C44 H44B 109.6 . .
H44A C44 H44B 108.2 . .
C39' C44' O12 104.9(15) . .
C39' C44' H44C 110.8 . .
O12 C44' H44C 110.8 . .
C39' C44' H44D 110.8 . .
O12 C44' H44D 110.8 . .
H44C C44' H44D 108.8 . .
O7 C45 C47 107.8(2) . .
O7 C45 H45A 110.1 . .
C47 C45 H45A 110.1 . .
O7 C45 H45B 110.1 . .
C47 C45 H45B 110.1 . .
H45A C45 H45B 108.5 . .
C47' C45' O7 103.6(5) . .
C47' C45' H45C 111.0 . .
O7 C45' H45C 111.0 . .
C47' C45' H45D 111.0 . .
O7 C45' H45D 111.0 . .
H45C C45' H45D 109.0 . .
O7 C46 C48 106.0(3) . .
O7 C46 H46A 110.5 . .
C48 C46 H46A 110.5 . .
O7 C46 H46B 110.5 . .
C48 C46 H46B 110.5 . .
H46A C46 H46B 108.7 . .
O7 C46' C48' 103.3(6) . .
C48' C46' Li4 144.6(6) . .
O7 C46' H46C 111.1 . .
C48' C46' H46C 111.1 . .
Li4 C46' H46C 78.6 . .
O7 C46' H46D 111.1 . .
C48' C46' H46D 111.1 . .
Li4 C46' H46D 96.3 . .
H46C C46' H46D 109.1 . .
O13 C47 C45 110.8(2) . .
O13 C47 H47A 109.5 . .
C45 C47 H47A 109.5 . .
O13 C47 H47B 109.5 . .
C45 C47 H47B 109.5 . .
H47A C47 H47B 108.1 . .
O13' C47' C45' 110.4(5) . .
O13' C47' H47C 109.6 . .
C45' C47' H47C 109.6 . .
O13' C47' H47D 109.6 . .
C45' C47' H47D 109.6 . .
H47C C47' H47D 108.1 . .
O13 C48 C46 110.0(3) . .
O13 C48 H48A 109.7 . .
C46 C48 H48A 109.7 . .
O13 C48 H48B 109.7 . .
C46 C48 H48B 109.7 . .
H48A C48 H48B 108.2 . .
O13' C48' C46' 108.3(5) . .
O13' C48' H48C 110.0 . .
C46' C48' H48C 110.0 . .
O13' C48' H48D 110.0 . .
C46' C48' H48D 110.0 . .
H48C C48' H48D 108.4 . .
O11 C49 C42 109.66(15) . .
O11 C49 H49A 109.7 . .
C42 C49 H49A 109.7 . .
O11 C49 H49B 109.7 . .
C42 C49 H49B 109.7 . .
H49A C49 H49B 108.2 . .
C14 C50 H50A 109.5 . .
C14 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C14 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Li1 O1 1.885(3) .
Li1 O2 1.894(3) .
Li1 O8' 1.945(18) .
Li1 O11 2.001(3) 1_545
Li1 O8 2.023(4) .
Li2 O9' 1.77(4) .
Li2 O1 1.874(3) .
Li2 O2 1.933(3) .
Li2 O13' 1.987(7) 1_655
Li2 O13 2.012(4) 1_655
Li2 O9 2.066(13) .
Li3 O3 1.877(3) .
Li3 O4 1.894(3) .
Li3 O5 2.001(3) .
Li3 O10 2.040(3) .
Li4 O3 1.898(3) .
Li4 O4 1.899(3) .
Li4 O6 1.996(3) .
Li4 O7 2.000(3) .
Li4 C46' 2.787(11) .
Br1 C4 1.9101(18) .
Br2 C12 1.9043(16) .
Br3 C19 1.9140(15) .
Br4 C27 1.956(4) .
Br4' C27 1.879(4) .
O1 C1 1.325(2) .
O2 C9 1.325(2) .
O3 C16 1.3222(19) .
O4 C24 1.3215(19) .
O5 C32 1.430(2) .
O5 C33 1.442(2) .
O6 C42 1.434(2) .
O6 C40 1.440(2) .
O7 C45 1.435(3) .
O7 C46 1.462(5) .
O7 C46' 1.485(9) .
O7 C45' 1.592(6) .
O8 C39 1.436(3) .
O8 C38 1.439(3) .
O8' C38' 1.44(2) .
O8' C39' 1.49(3) .
O9 C36 1.412(9) .
O9 C34 1.420(8) .
O9' C36 1.63(4) .
O9' C34 1.66(5) .
O10 C37 1.440(2) .
O10 C35 1.442(2) .
O11 C41 1.429(2) .
O11 C49 1.433(2) .
O11 Li1 2.001(3) 1_565
O12 C44 1.404(3) .
O12 C43 1.433(4) .
O12 C44' 1.743(16) .
O13 C48 1.437(4) .
O13 C47 1.440(4) .
O13 Li2 2.012(4) 1_455
O13' C47' 1.445(9) .
O13' C48' 1.450(8) .
O13' Li2 1.987(7) 1_455
C1 C6 1.418(2) .
C1 C2 1.418(3) .
C2 C3 1.391(3) .
C2 C7 1.510(3) .
C3 C4 1.381(3) .
C3 H3 0.9500 .
C4 C5 1.378(3) .
C5 C6 1.392(2) .
C5 H5 0.9500 .
C6 C8 1.509(3) .
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 C10 1.414(2) .
C9 C14 1.419(2) .
C10 C11 1.393(2) .
C10 C15 1.509(2) .
C11 C12 1.383(2) .
C11 H11 0.9500 .
C12 C13 1.376(2) .
C13 C14 1.393(2) .
C13 H13 0.9500 .
C14 C50 1.504(3) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 C17 1.417(2) .
C16 C21 1.421(2) .
C17 C18 1.394(2) .
C17 C22 1.507(2) .
C18 C19 1.384(2) .
C18 H18 0.9500 .
C19 C20 1.380(2) .
C20 C21 1.393(2) .
C20 H20 0.9500 .
C21 C23 1.505(2) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 C25 1.417(2) .
C24 C29 1.422(2) .
C25 C26 1.392(2) .
C25 C30 1.507(2) .
C26 C27 1.379(3) .
C26 H26 0.9500 .
C27 C28 1.381(3) .
C28 C29 1.395(2) .
C28 H28 0.9500 .
C29 C31 1.502(2) .
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 1.507(3) 2_676
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 C32 1.507(3) 2_676
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C35 1.503(3) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 C37 1.493(3) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 C43 1.480(4) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C38' C43 1.208(16) .
C38' H38C 0.9900 .
C38' H38D 0.9900 .
C39 C44 1.502(4) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C39' C44' 1.47(3) .
C39' H39C 0.9900 .
C39' H39D 0.9900 .
C40 C41 1.497(3) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 C49 1.500(3) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C44' H44C 0.9900 .
C44' H44D 0.9900 .
C45 C47 1.503(4) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C45' C47' 1.505(10) .
C45' H45C 0.9900 .
C45' H45D 0.9900 .
C46 C48 1.499(5) .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C46' C48' 1.493(12) .
C46' H46C 0.9900 .
C46' H46D 0.9900 .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C47' H47C 0.9900 .
C47' H47D 0.9900 .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C48' H48C 0.9900 .
C48' H48D 0.9900 .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139145630
