#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/03/4000335.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_4000335
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm034352r
_journal_year                    2003
_chemical_formula_sum            'C20 H44 As2 F12 Li2 O10'
_chemical_formula_weight         836.27
_chemical_name_common            01364e
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   'difference Fourier synthesis'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.3788(18)
_cell_length_b                   22.512(3)
_cell_length_c                   12.3431(18)
_cell_measurement_temperature    173(2)
_cell_volume                     3439.6(9)
_exptl_absorpt_coefficient_mu    2.052
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_correction_T_min  0.814
_exptl_absorpt_correction_type   multiscans
_exptl_absorpt_process_details   'SADABS sheldrick, 2002)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     590
_refine_ls_number_reflns         8445
_refine_ls_number_restraints     442
_refine_ls_restrained_S_all      1.298
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0420
_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)+(0.0400P)²+2.039P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1145
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 

The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'direct methods' was changed to
'direct'.

'_atom_sites_solution_hydrogens' value 'placed geometrically' was
changed to 'geom'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_sg_symbol_H-M      Pbcn
_cod_database_code               4000335
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y, z-1/2'
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 0.2024(2) -1.0734(4) 0.31463(19) 0.0393(9) Uani 1 1 d . A .
Li2 Li 0.2991(2) -0.9289(4) 0.1980(2) 0.0399(9) Uani 1 1 d . A .
C1 C 0.03112(15) -1.0554(4) 0.29714(15) 0.0665(9) Uani 1 1 d . . .
H1A H -0.0069 -0.9862 0.2988 0.100 Uiso 1 1 calc R . .
H1B H 0.0319 -1.1348 0.3288 0.100 Uiso 1 1 calc R . .
H1C H 0.0240 -1.0990 0.2541 0.100 Uiso 1 1 calc R . .
O1 O 0.09563(9) -0.9771(2) 0.31129(8) 0.0478(4) Uani 1 1 d . . .
C2 C 0.10496(15) -0.9065(3) 0.37274(12) 0.0499(7) Uani 1 1 d . . .
H2A H 0.1123 -0.9825 0.4071 0.060 Uiso 1 1 calc R . .
H2B H 0.0632 -0.8477 0.3753 0.060 Uiso 1 1 calc R . .
C3 C 0.16675(16) -0.8071(3) 0.38070(14) 0.0551(7) Uani 1 1 d . . .
H3A H 0.1577 -0.7250 0.3490 0.066 Uiso 1 1 calc R . .
H3B H 0.1775 -0.7634 0.4243 0.066 Uiso 1 1 calc R . .
O2 O 0.22348(9) -0.89615(17) 0.37083(9) 0.0449(4) Uani 1 1 d . . .
C4 C 0.28608(15) -0.8167(3) 0.37186(12) 0.0494(6) Uani 1 1 d . . .
H4A H 0.2991 -0.7568 0.4116 0.059 Uiso 1 1 calc R . .
H4B H 0.2802 -0.7488 0.3345 0.059 Uiso 1 1 calc R . .
C5 C 0.34056(13) -0.9295(3) 0.36925(11) 0.0478(6) Uani 1 1 d . A .
H5A H 0.3839 -0.8793 0.3646 0.057 Uiso 1 1 calc R . .
H5B H 0.3506 -0.9884 0.4094 0.057 Uiso 1 1 calc R . .
O3 O 0.31612(8) -1.02559(18) 0.31552(7) 0.0384(4) Uani 1 1 d . . .
C6 C 0.3707(3) -1.1337(6) 0.3194(2) 0.0359(10) Uani 0.702(10) 1 d PU A 1
H6A H 0.3703 -1.2038 0.3551 0.043 Uiso 0.702(10) 1 calc PR A 1
H6B H 0.4164 -1.0832 0.3276 0.043 Uiso 0.702(10) 1 calc PR A 1
C6' C 0.3438(7) -1.1816(12) 0.3090(5) 0.038(2) Uani 0.298(10) 1 d PU A 2
H6'A H 0.3668 -1.2214 0.3515 0.045 Uiso 0.298(10) 1 calc PR A 2
H6'B H 0.3055 -1.2496 0.2894 0.045 Uiso 0.298(10) 1 calc PR A 2
C7 C 0.3589(3) -1.2165(4) 0.25731(18) 0.0365(11) Uani 0.702(10) 1 d PDU A 1
H7A H 0.3958 -1.2921 0.2589 0.044 Uiso 0.702(10) 1 calc PR A 1
H7B H 0.3136 -1.2683 0.2496 0.044 Uiso 0.702(10) 1 calc PR A 1
C7' C 0.3938(6) -1.1674(12) 0.2676(4) 0.041(2) Uani 0.298(10) 1 d PU A 2
H7C H 0.4313 -1.0978 0.2873 0.049 Uiso 0.298(10) 1 calc PR A 2
H7D H 0.4149 -1.2657 0.2629 0.049 Uiso 0.298(10) 1 calc PR A 2
O4 O 0.35989(8) -1.11383(17) 0.20691(7) 0.0369(4) Uani 1 1 d D . .
C8 C 0.3662(3) -1.1794(6) 0.14820(19) 0.0465(13) Uani 0.731(13) 1 d PDU A 1
H8A H 0.3302 -1.2571 0.1354 0.056 Uiso 0.731(13) 1 calc PR A 1
H8B H 0.4124 -1.2268 0.1532 0.056 Uiso 0.731(13) 1 calc PR A 1
C8' C 0.3969(8) -1.1200(17) 0.1566(5) 0.045(3) Uani 0.269(13) 1 d PU A 2
H8C H 0.4407 -1.0628 0.1695 0.054 Uiso 0.269(13) 1 calc PR A 2
H8D H 0.4092 -1.2248 0.1498 0.054 Uiso 0.269(13) 1 calc PR A 2
C9 C 0.35766(16) -1.0616(4) 0.09840(13) 0.0564(7) Uani 1 1 d . . .
H9A H 0.4016 -1.0049 0.1032 0.068 Uiso 1 1 calc R A 1
H9B H 0.3476 -1.1084 0.0554 0.068 Uiso 1 1 calc R A 1
O5 O 0.30421(11) -0.9647(2) 0.10316(9) 0.0607(5) Uani 1 1 d . A .
C10 C 0.28018(18) -0.8703(4) 0.04974(13) 0.0650(8) Uani 1 1 d . . .
H10A H 0.3191 -0.8115 0.0413 0.097 Uiso 1 1 calc R A .
H10B H 0.2444 -0.8033 0.0590 0.097 Uiso 1 1 calc R . .
H10C H 0.2604 -0.9310 0.0120 0.097 Uiso 1 1 calc R . .
C11 C 0.23960(16) -1.2111(3) 0.45314(12) 0.0539(7) Uani 1 1 d . A .
H11A H 0.2129 -1.2663 0.4792 0.081 Uiso 1 1 calc R . .
H11B H 0.2429 -1.1063 0.4663 0.081 Uiso 1 1 calc R . .
H11C H 0.2864 -1.2537 0.4593 0.081 Uiso 1 1 calc R . .
O6 O 0.20541(9) -1.22151(18) 0.38700(8) 0.0423(4) Uani 1 1 d . . .
C12 C 0.20023(13) -1.3716(3) 0.36467(12) 0.0429(6) Uani 1 1 d . A .
H12A H 0.1813 -1.4361 0.3944 0.051 Uiso 1 1 calc R . .
H12B H 0.2465 -1.4097 0.3618 0.051 Uiso 1 1 calc R . .
C13 C 0.15239(13) -1.3703(3) 0.29979(12) 0.0424(6) Uani 1 1 d . . .
H13A H 0.1507 -1.4702 0.2799 0.051 Uiso 1 1 calc R A .
H13B H 0.1048 -1.3424 0.3034 0.051 Uiso 1 1 calc R . .
O7 O 0.17908(8) -1.26302(17) 0.26169(7) 0.0359(4) Uani 1 1 d . A .
C14 C 0.13866(12) -1.2524(3) 0.19737(11) 0.0380(5) Uani 1 1 d . . .
H14A H 0.0929 -1.2070 0.1972 0.046 Uiso 1 1 calc R A .
H14B H 0.1311 -1.3525 0.1777 0.046 Uiso 1 1 calc R . .
C15 C 0.17886(12) -1.1568(3) 0.16103(11) 0.0377(5) Uani 1 1 d . A .
H15A H 0.2227 -1.2078 0.1584 0.045 Uiso 1 1 calc R . .
H15B H 0.1515 -1.1420 0.1168 0.045 Uiso 1 1 calc R . .
O8 O 0.19460(8) -1.01462(17) 0.19143(8) 0.0362(4) Uani 1 1 d . . .
C16 C 0.14426(12) -0.9021(3) 0.16556(12) 0.0452(6) Uani 1 1 d . A .
H16A H 0.0991 -0.9247 0.1765 0.054 Uiso 1 1 calc R . .
H16B H 0.1374 -0.8980 0.1183 0.054 Uiso 1 1 calc R . .
C17 C 0.17189(14) -0.7575(3) 0.19449(13) 0.0487(6) Uani 1 1 d . . .
H17A H 0.1424 -0.6741 0.1739 0.058 Uiso 1 1 calc R A .
H17B H 0.1727 -0.7565 0.2410 0.058 Uiso 1 1 calc R . .
O9 O 0.24034(9) -0.74308(18) 0.18414(8) 0.0444(4) Uani 1 1 d . A .
C18 C 0.27580(16) -0.6084(3) 0.20543(14) 0.0554(7) Uani 1 1 d . . .
H18A H 0.2737 -0.5880 0.2505 0.066 Uiso 1 1 calc R A .
H18B H 0.2542 -0.5239 0.1785 0.066 Uiso 1 1 calc R . .
C19 C 0.34928(16) -0.6281(3) 0.19989(13) 0.0525(7) Uani 1 1 d . A .
H19A H 0.3520 -0.6312 0.1542 0.063 Uiso 1 1 calc R . .
H19B H 0.3781 -0.5441 0.2208 0.063 Uiso 1 1 calc R . .
O10 O 0.37355(9) -0.76458(19) 0.23059(9) 0.0494(4) Uani 1 1 d . . .
C20 C 0.44664(15) -0.7804(4) 0.23772(17) 0.0672(8) Uani 1 1 d . A .
H20A H 0.4697 -0.6868 0.2537 0.101 Uiso 1 1 calc R . .
H20B H 0.4571 -0.8048 0.1961 0.101 Uiso 1 1 calc R . .
H20C H 0.4635 -0.8606 0.2683 0.101 Uiso 1 1 calc R . .
Li3 Li -0.0025(2) -0.7489(4) 0.00566(18) 0.0367(8) Uani 1 1 d . . .
B1 B 0.03751(13) -0.9840(3) -0.07871(12) 0.0322(5) Uani 1 1 d . . .
F1 F 0.09954(7) -0.97022(18) -0.03562(8) 0.0541(4) Uani 1 1 d . . .
F2 F -0.00994(7) -0.87873(14) -0.06427(6) 0.0421(3) Uani 1 1 d . . .
F3 F 0.04393(8) -0.96141(17) -0.14066(7) 0.0503(4) Uani 1 1 d . . .
F4 F 0.00927(7) -1.12643(14) -0.07396(6) 0.0409(3) Uani 1 1 d . . .
B2 B 0.09751(13) -0.5049(3) 0.04891(12) 0.0332(5) Uani 1 1 d . . .
F5 F 0.06113(9) -0.50105(19) 0.09719(7) 0.0587(4) Uani 1 1 d . . .
F6 F 0.07686(7) -0.38472(15) 0.00729(7) 0.0468(3) Uani 1 1 d . . .
F7 F 0.16724(8) -0.49782(19) 0.07279(8) 0.0583(4) Uani 1 1 d . . .
F8 F 0.07980(7) -0.63701(14) 0.01435(7) 0.0444(3) Uani 1 1 d . . .
Li4 Li 0.4968(2) -0.7513(4) 0.00344(15) 0.0370(8) Uani 1 1 d D . .
B3 B 0.43174(13) -0.9959(3) -0.09311(12) 0.0391(6) Uani 1 1 d D . .
F9 F 0.4645(7) -0.8684(10) -0.0683(5) 0.090(10) Uani 0.33 1 d PD B 1
F10 F 0.3816(6) -1.0143(19) -0.0554(7) 0.084(4) Uani 0.33 1 d PDU B 1
F11 F 0.3988(8) -0.9920(19) -0.1543(4) 0.069(3) Uani 0.33 1 d PDU B 1
F12 F 0.4757(8) -1.1179(13) -0.0747(5) 0.047(3) Uani 0.33 1 d PDU . 1
F9' F 0.4687(6) -0.8667(10) -0.0712(4) 0.036(3) Uani 0.33 1 d PD B 2
F10' F 0.3728(6) -1.0080(18) -0.0695(8) 0.085(4) Uani 0.33 1 d PDU B 2
F11' F 0.4190(9) -0.9952(16) -0.1574(3) 0.076(5) Uani 0.33 1 d PDU B 2
F12' F 0.4764(8) -1.1141(12) -0.0714(6) 0.049(3) Uani 0.33 1 d PDU . 2
F9" F 0.4563(8) -0.8654(11) -0.0661(5) 0.086(8) Uani 0.33 1 d PD B 3
F10" F 0.3636(3) -0.9916(8) -0.1172(6) 0.091(2) Uani 0.33 1 d PDU B 3
F11" F 0.4584(5) -1.0049(12) -0.1506(3) 0.097(3) Uani 0.33 1 d PDU B 3
F12" F 0.4534(5) -1.1188(9) -0.0609(5) 0.075(3) Uani 0.33 1 d PDU . 3
B4 B 0.42176(14) -0.4897(3) 0.05246(13) 0.0360(5) Uani 1 1 d . . .
F13 F 0.42889(8) -0.62624(16) 0.02279(8) 0.0552(4) Uani 1 1 d . B .
F14 F 0.35505(8) -0.47628(19) 0.05982(8) 0.0565(4) Uani 1 1 d . B .
F15 F 0.46855(9) -0.4802(2) 0.10956(8) 0.0698(5) Uani 1 1 d . B .
F16 F 0.43423(8) -0.37654(16) 0.01095(8) 0.0546(4) Uani 1 1 d . . .
