# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_i-BuLi_alphaPhase
_database_code_depnum_ccdc_archive 'CCDC 1540480'
_audit_update_record             
;
2018-07-15 deposited with the CCDC.
2018-08-07 downloaded from the CCDC.
;


_chemical_name_mineral           ??
_cell_length_a                   10.58463(15)
_cell_length_b                   10.79287(13)
_cell_length_c                   15.14807(19)
_cell_angle_alpha                79.9009(12)
_cell_angle_beta                 84.3582(14)
_cell_angle_gamma                61.2763(11)
_cell_volume                     1493.842(38)
_cell_formula_units_Z            2
_space_group                     P-1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
_atom_site_U_iso_or_equiv






Li1 Li 0 0.31496(46) 0.61164(34) -0.03579(26) 1 4.09748 0.05190
C2 C 0 0.25703(30) 0.52715(32) 0.09418(21) 1 4.09748 0.05190
C3 C 0 0.37585(32) 0.43294(29) -0.11641(20) 1 4.09748 0.05190
C4 C 0 0.38600(30) 0.75256(27) -0.12049(23) 1 4.09748 0.05190
H5 H 0 0.2603(13) 0.5196(10) 0.15709(62) 1 4.916976 0.06227
H6 H 0 0.2592(12) 0.44419(89) 0.07997(77) 1 4.916976 0.06227
C7 C 0 0.11424(33) 0.65411(30) 0.06048(22) 1 4.09748 0.05190
Li8 Li 0 0.44182(50) 0.35766(42) 0.02315(22) 1 4.09748 0.05190
H9 H 0 0.28112(91) 0.50805(88) -0.11071(71) 1 4.916976 0.06227
H10 H 0 0.3795(13) 0.34578(80) -0.08837(89) 1 4.916976 0.06227
Li11 Li 0 0.52929(32) 0.51730(35) -0.13210(32) 1 4.09748 0.05190
C12 C 0 0.41616(33) 0.42540(31) -0.21723(21) 1 4.09748 0.05190
H13 H 0 0.28948(91) 0.8024(10) -0.14108(89) 1 4.916976 0.06227
H14 H 0 0.44500(87) 0.69158(83) -0.16204(64) 1 4.916976 0.06227
C15 C 0 0.43697(33) 0.86217(30) -0.11657(23) 1 4.09748 0.05190
H16 H 0 0.1185(10) 0.6643(11) -0.00274(69) 1 4.916976 0.06227
C17 C 0 0.08324(30) 0.79623(29) 0.09007(24) 1 4.09748 0.05190
C18 C 0 -0.01518(35) 0.63582(29) 0.08688(21) 1 4.09748 0.05190
H19 H 0 0.42462(92) 0.50850(88) -0.24136(74) 1 4.916976 0.06227
C20 C 0 0.56265(31) 0.29435(29) -0.22383(23) 1 4.09748 0.05190
C21 C 0 0.31361(32) 0.42054(29) -0.27803(22) 1 4.09748 0.05190
H22 H 0 0.53896(90) 0.81806(96) -0.11232(74) 1 4.916976 0.06227
C23 C 0 0.38114(30) 0.97353(29) -0.20009(22) 1 4.09748 0.05190
C24 C 0 0.36150(30) 0.94274(29) -0.03871(22) 1 4.09748 0.05190
H25 H 0 0.00390(89) 0.87371(98) 0.05853(73) 1 4.916976 0.06227
H26 H 0 0.16403(94) 0.81283(94) 0.07916(70) 1 4.916976 0.06227
H27 H 0 0.06148(91) 0.7925(10) 0.15247(67) 1 4.916976 0.06227
H28 H 0 -0.0102(10) 0.59830(90) 0.14850(67) 1 4.916976 0.06227
H29 H 0 -0.09765(93) 0.72549(86) 0.07611(68) 1 4.916976 0.06227
H30 H 0 -0.0141(11) 0.57219(87) 0.05131(64) 1 4.916976 0.06227
H31 H 0 0.62494(88) 0.28851(92) -0.18075(73) 1 4.916976 0.06227
H32 H 0 0.55408(86) 0.20831(85) -0.21426(71) 1 4.916976 0.06227
H33 H 0 0.60017(91) 0.3055(11) -0.28181(69) 1 4.916976 0.06227
H34 H 0 0.22388(96) 0.50287(94) -0.27640(69) 1 4.916976 0.06227
H35 H 0 0.35102(88) 0.4202(11) -0.33673(71) 1 4.916976 0.06227
H36 H 0 0.30500(95) 0.33647(89) -0.25994(69) 1 4.916976 0.06227
H37 H 0 0.28688(90) 0.9896(10) -0.21246(73) 1 4.916976 0.06227
H38 H 0 0.44302(91) 0.9412(11) -0.25005(64) 1 4.916976 0.06227
H39 H 0 0.37289(98) 1.06215(92) -0.18928(73) 1 4.916976 0.06227
H40 H 0 0.39632(92) 0.8849(10) 0.01764(72) 1 4.916976 0.06227
H41 H 0 0.25963(82) 0.9763(11) -0.04180(76) 1 4.916976 0.06227
H42 H 0 0.37764(81) 1.02330(93) -0.04531(69) 1 4.916976 0.06227
Li43 Li 0 -0.08447(35) -0.02314(33) 0.40505(49) 1 4.09748 0.05190
C44 C 0 0.05043(30) -0.25183(27) 0.45167(21) 1 4.09748 0.05190
C45 C 0 0.07443(29) 0.04136(29) 0.32514(21) 1 4.09748 0.05190
C46 C 0 -0.26335(33) 0.18514(33) 0.42783(21) 1 4.09748 0.05190
H47 H 0 0.07038(97) -0.32630(89) 0.50028(69) 1 4.916976 0.06227
H48 H 0 0.13949(92) -0.26336(99) 0.42646(67) 1 4.916976 0.06227
C49 C 0 -0.02911(32) -0.27194(31) 0.38432(23) 1 4.09748 0.05190
Li50 Li 0 0.16772(34) -0.12156(45) 0.44100(25) 1 4.09748 0.05190
H51 H 0 -0.01964(94) 0.05153(97) 0.3185(13) 1 4.916976 0.06227
H52 H 0 0.14475(94) -0.04342(91) 0.30340(99) 1 4.916976 0.06227
Li53 Li 0 -0.04367(37) 0.17441(36) 0.42558(24) 1 4.09748 0.05190
C54 C 0 0.07777(33) 0.17157(32) 0.26781(24) 1 4.09748 0.05190
H55 H 0 -0.2291(16) 0.08482(93) 0.43372(77) 1 4.916976 0.06227
H56 H 0 -0.2815(15) 0.2247(13) 0.36559(61) 1 4.916976 0.06227
C57 C 0 -0.40493(32) 0.25423(31) 0.48214(23) 1 4.09748 0.05190
H58 H 0 -0.04091(94) -0.20280(93) 0.33360(65) 1 4.916976 0.06227
C59 C 0 -0.17845(34) -0.23957(31) 0.42191(24) 1 4.09748 0.05190
C60 C 0 0.04819(31) -0.42317(30) 0.35750(21) 1 4.09748 0.05190
H61 H 0 -0.01419(90) 0.25169(92) 0.27271(65) 1 4.916976 0.06227
C62 C 0 0.19083(30) 0.20596(32) 0.29896(23) 1 4.09748 0.05190
C63 C 0 0.09407(34) 0.14830(31) 0.17132(24) 1 4.09748 0.05190
H64 H 0 -0.3950(10) 0.29046(94) 0.53280(70) 1 4.916976 0.06227
C65 C 0 -0.52801(34) 0.36706(30) 0.42182(21) 1 4.09748 0.05190
C66 C 0 -0.44447(32) 0.13336(30) 0.51285(23) 1 4.09748 0.05190
H67 H 0 -0.24419(90) -0.14763(92) 0.39516(76) 1 4.916976 0.06227
H68 H 0 -0.1801(10) -0.24734(95) 0.48581(72) 1 4.916976 0.06227
H69 H 0 -0.20429(93) -0.30443(97) 0.40530(69) 1 4.916976 0.06227
H70 H 0 0.0432(11) -0.49017(94) 0.40506(60) 1 4.916976 0.06227
H71 H 0 0.00713(89) -0.42305(90) 0.30398(64) 1 4.916976 0.06227
H72 H 0 0.14668(87) -0.44906(94) 0.34560(73) 1 4.916976 0.06227
H73 H 0 0.27705(98) 0.1611(11) 0.26575(74) 1 4.916976 0.06227
H74 H 0 0.2110(11) 0.1705(10) 0.36051(63) 1 4.916976 0.06227
H75 H 0 0.1546(11) 0.3080(10) 0.29006(70) 1 4.916976 0.06227
H76 H 0 0.01447(86) 0.13685(80) 0.15754(66) 1 4.916976 0.06227
H77 H 0 0.09105(89) 0.22980(85) 0.13508(67) 1 4.916976 0.06227
H78 H 0 0.18347(89) 0.06687(81) 0.16305(68) 1 4.916976 0.06227
H79 H 0 -0.5078(10) 0.3449(11) 0.36191(64) 1 4.916976 0.06227
H80 H 0 -0.5388(11) 0.46066(97) 0.42329(76) 1 4.916976 0.06227
H81 H 0 -0.61636(87) 0.36698(97) 0.44095(67) 1 4.916976 0.06227
H82 H 0 -0.4166(11) 0.09181(96) 0.57383(69) 1 4.916976 0.06227
H83 H 0 -0.5459(10) 0.1728(11) 0.50798(75) 1 4.916976 0.06227
H84 H 0 -0.4010(10) 0.06595(94) 0.47187(71) 1 4.916976 0.06227



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 C4 2.1795(56) . ?
Li1 C2 2.1804(51) . ?
Li1 C3 2.2590(52) . ?
Li1 C7 2.3537(54) . ?
Li1 Li8 2.4400(48) . ?
Li1 Li11 2.4417(54) . ?
C3 C12 1.5502(43) . ?
C3 Li8 2.1816(45) . ?
C3 Li11 2.1892(58) . ?
C3 Li1 2.2590(52) . ?
C4 C15 1.5292(55) . ?
C4 Li1 2.1795(56) . ?
C4 Li11 2.2762(41) . ?
C4 C23 2.4556(44) . ?
C4 C24 2.4763(50) . ?
Li11 C3 2.1892(58) . ?
Li11 C4 2.2762(41) . ?
Li11 Li1 2.4417(54) . ?
Li11 C12 2.4443(64) . ?
C44 C49 1.4896(54) . ?
C44 Li43 2.1975(39) . ?
C44 Li50 2.2589(64) . ?
C46 C57 1.5418(42) . ?
C46 Li43 2.1931(42) . ?
C46 Li53 2.2690(57) . ?
Li50 C45 2.1764(44) . ?
Li50 C44 2.2589(64) . ?
Li50 Li43 2.4306(52) . ?
Li53 C45 2.1463(46) . ?
Li53 C46 2.2690(57) . ?
Li53 Li43 2.4440(66) . ?
C2 C7 1.5291(35) . ?
C2 Li1 2.1804(51) . ?
C2 Li8 2.2731(45) . ?
C7 C18 1.4832(55) . ?
C7 C2 1.5291(35) . ?
C7 C17 1.5459(50) . ?
C7 Li1 2.3537(54) . ?
Li8 C3 2.1816(45) . ?
Li8 C2 2.2731(45) . ?
Li8 Li1 2.4400(48) . ?
C12 C21 1.5157(55) . ?
C12 C20 1.5251(35) . ?
C12 C3 1.5502(43) . ?
C12 Li11 2.4443(64) . ?
C15 C24 1.5140(46) . ?
C15 C23 1.5249(41) . ?
C15 C4 1.5292(55) . ?
C17 C7 1.5459(50) . ?
C18 C7 1.4832(55) . ?
C18 C17 2.4203(57) . ?
C20 C12 1.5251(35) . ?
C21 C12 1.5157(55) . ?
C23 C15 1.5249(41) . ?
C24 C15 1.5140(46) . ?
Li43 C46 2.1931(42) . ?
Li43 C44 2.1975(39) . ?
Li43 C45 2.2822(58) . ?
Li43 Li50 2.4306(52) . ?
Li43 Li53 2.4440(66) . ?
C45 C54 1.5311(47) . ?
C45 Li53 2.1463(46) . ?
C45 Li50 2.1764(44) . ?
C45 Li43 2.2822(58) . ?
C49 C44 1.4896(54) . ?
C49 C59 1.5189(48) . ?
C49 C60 1.5434(44) . ?
C54 C63 1.5056(53) . ?
C54 C45 1.5311(47) . ?
C54 C62 1.5466(58) . ?
C57 C65 1.5277(39) . ?
C57 C66 1.5385(54) . ?
C57 C46 1.5418(42) . ?
C59 C49 1.5189(48) . ?
C60 C49 1.5434(44) . ?
C62 C54 1.5466(58) . ?
C63 C54 1.5056(53) . ?
C65 C57 1.5277(39) . ?
C66 C57 1.5385(54) . ?




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

C2 Li1 C3 102.0(2) . . ?
C2 Li1 C4 152.1(2) . . ?
C3 Li1 C4 103.8(2) . . ?
Li1 C2 H5 146.0(7) . . ?
Li1 C2 H6 100.5(7) . . ?
Li1 C2 C7 76.5(2) . . ?
Li1 C2 Li8 66.4(2) . . ?
H5 C2 H6 109(1) . . ?
H5 C2 C7 109.2(7) . . ?
H5 C2 Li8 118.6(7) . . ?
H6 C2 C7 107.2(7) . . ?
H6 C2 Li8 54.6(7) . . ?
C7 C2 Li8 132.1(3) . . ?
Li1 C3 Li8 66.6(2) . . ?
Li1 C3 H9 55.5(6) . . ?
Li1 C3 H10 120.1(8) . . ?
Li1 C3 Li11 66.6(2) . . ?
Li1 C3 C12 130.2(2) . . ?
Li8 C3 H9 101.9(7) . . ?
Li8 C3 H10 61.4(8) . . ?
Li8 C3 Li11 86.9(2) . . ?
Li8 C3 C12 148.6(3) . . ?
H9 C3 H10 109(1) . . ?
H9 C3 Li11 109.7(7) . . ?
H9 C3 C12 109.3(7) . . ?
H10 C3 Li11 134.0(8) . . ?
H10 C3 C12 109.6(8) . . ?
Li11 C3 C12 79.6(2) . . ?
Li1 C4 Li11 66.4(2) . . ?
Li1 C4 H13 84.4(7) . . ?
Li1 C4 H14 99.8(6) . . ?
Li1 C4 C15 142.3(3) . . ?
Li11 C4 H13 121.4(7) . . ?
Li11 C4 C15 126.2(2) . . ?
H13 C4 H14 108.8(9) . . ?
H13 C4 C15 108.3(7) . . ?
H14 C4 C15 108.6(6) . . ?
C2 C7 H16 107.0(7) . . ?
C2 C7 C17 113.9(3) . . ?
C2 C7 C18 115.0(3) . . ?
H16 C7 C17 109.0(7) . . ?
H16 C7 C18 105.4(7) . . ?
C17 C7 C18 106.1(3) . . ?
C2 Li8 C3 101.5(2) . . ?
C3 C12 H19 107.4(7) . . ?
C3 C12 C20 107.8(3) . . ?
C3 C12 C21 118.8(3) . . ?
H19 C12 C20 108.8(7) . . ?
H19 C12 C21 105.7(7) . . ?
C20 C12 C21 108.1(3) . . ?
C4 C15 H22 111.4(7) . . ?
C4 C15 C23 107.0(3) . . ?
C4 C15 C24 108.9(3) . . ?
H22 C15 C23 112.3(7) . . ?
H22 C15 C24 111.8(7) . . ?
C23 C15 C24 105.0(3) . . ?
C7 C17 H25 110.3(7) . . ?
C7 C17 H26 111.4(7) . . ?
C7 C17 H27 109.3(7) . . ?
H25 C17 H26 108.4(9) . . ?
H25 C17 H27 109.1(9) . . ?
H26 C17 H27 108.3(9) . . ?
C7 C18 H28 109.1(7) . . ?
C7 C18 H29 108.6(7) . . ?
C7 C18 H30 106.6(7) . . ?
H28 C18 H29 110.2(9) . . ?
H28 C18 H30 111.1(9) . . ?
H29 C18 H30 111.1(9) . . ?
C12 C20 H31 109.6(7) . . ?
C12 C20 H32 111.3(6) . . ?
C12 C20 H33 107.5(7) . . ?
H31 C20 H32 109.4(9) . . ?
H31 C20 H33 110(1) . . ?
H32 C20 H33 109.3(9) . . ?
C12 C21 H34 108.9(7) . . ?
C12 C21 H35 108.4(7) . . ?
C12 C21 H36 110.1(7) . . ?
H34 C21 H35 109(1) . . ?
H34 C21 H36 111.4(9) . . ?
H35 C21 H36 109.0(9) . . ?
C15 C23 H37 108.6(7) . . ?
C15 C23 H38 110.6(7) . . ?
C15 C23 H39 109.8(7) . . ?
H37 C23 H38 109.2(9) . . ?
H37 C23 H39 108.0(9) . . ?
H38 C23 H39 110.5(9) . . ?
C15 C24 H40 112.0(7) . . ?
C15 C24 H41 109.2(7) . . ?
C15 C24 H42 107.4(7) . . ?
H40 C24 H41 109.7(9) . . ?
H40 C24 H42 110.0(9) . . ?
H41 C24 H42 108.4(9) . . ?
C2 Li1 C3 102.0(2) . . ?
C2 Li1 C4 152.1(2) . . ?
C3 Li1 C4 103.8(2) . . ?
Li1 C2 H5 146.0(7) . . ?
Li1 C2 H6 100.5(7) . . ?
Li1 C2 C7 76.5(2) . . ?
Li1 C2 Li8 66.4(2) . . ?
H5 C2 H6 109(1) . . ?
H5 C2 C7 109.2(7) . . ?
H5 C2 Li8 118.6(7) . . ?
H6 C2 C7 107.2(7) . . ?
H6 C2 Li8 54.6(7) . . ?
C7 C2 Li8 132.1(3) . . ?
Li1 C3 Li8 66.6(2) . . ?
Li1 C3 H9 55.5(6) . . ?
Li1 C3 H10 120.1(8) . . ?
Li1 C3 Li11 66.6(2) . . ?
Li1 C3 C12 130.2(2) . . ?
Li8 C3 H9 101.9(7) . . ?
Li8 C3 H10 61.4(8) . . ?
Li8 C3 Li11 86.9(2) . . ?
Li8 C3 C12 148.6(3) . . ?
H9 C3 H10 109(1) . . ?
H9 C3 Li11 109.7(7) . . ?
H9 C3 C12 109.3(7) . . ?
H10 C3 Li11 134.0(8) . . ?
H10 C3 C12 109.6(8) . . ?
Li11 C3 C12 79.6(2) . . ?
Li1 C4 Li11 66.4(2) . . ?
Li1 C4 H13 84.4(7) . . ?
Li1 C4 H14 99.8(6) . . ?
Li1 C4 C15 142.3(3) . . ?
Li11 C4 H13 121.4(7) . . ?
Li11 C4 C15 126.2(2) . . ?
H13 C4 H14 108.8(9) . . ?
H13 C4 C15 108.3(7) . . ?
H14 C4 C15 108.6(6) . . ?
C2 C7 H16 107.0(7) . . ?
C2 C7 C17 113.9(3) . . ?
C2 C7 C18 115.0(3) . . ?
H16 C7 C17 109.0(7) . . ?
H16 C7 C18 105.4(7) . . ?
C17 C7 C18 106.1(3) . . ?
C2 Li8 C3 101.5(2) . . ?
C3 Li11 C4 102.9(2) . . ?
C3 C12 H19 107.4(7) . . ?
C3 C12 C20 107.8(3) . . ?
C3 C12 C21 118.8(3) . . ?
H19 C12 C20 108.8(7) . . ?
H19 C12 C21 105.7(7) . . ?
C20 C12 C21 108.1(3) . . ?
C4 C15 H22 111.4(7) . . ?
C4 C15 C23 107.0(3) . . ?
C4 C15 C24 108.9(3) . . ?
H22 C15 C23 112.3(7) . . ?
H22 C15 C24 111.8(7) . . ?
C23 C15 C24 105.0(3) . . ?
C7 C17 H25 110.3(7) . . ?
C7 C17 H26 111.4(7) . . ?
C7 C17 H27 109.3(7) . . ?
H25 C17 H26 108.4(9) . . ?
H25 C17 H27 109.1(9) . . ?
H26 C17 H27 108.3(9) . . ?
C7 C18 H28 109.1(7) . . ?
C7 C18 H29 108.6(7) . . ?
C7 C18 H30 106.6(7) . . ?
H28 C18 H29 110.2(9) . . ?
H28 C18 H30 111.1(9) . . ?
H29 C18 H30 111.1(9) . . ?
C12 C20 H31 109.6(7) . . ?
C12 C20 H32 111.3(6) . . ?
C12 C20 H33 107.5(7) . . ?
H31 C20 H32 109.4(9) . . ?
H31 C20 H33 110(1) . . ?
H32 C20 H33 109.3(9) . . ?
C12 C21 H34 108.9(7) . . ?
C12 C21 H35 108.4(7) . . ?
C12 C21 H36 110.1(7) . . ?
H34 C21 H35 109(1) . . ?
H34 C21 H36 111.4(9) . . ?
H35 C21 H36 109.0(9) . . ?
C15 C23 H37 108.6(7) . . ?
C15 C23 H38 110.6(7) . . ?
C15 C23 H39 109.8(7) . . ?
H37 C23 H38 109.2(9) . . ?
H37 C23 H39 108.0(9) . . ?
H38 C23 H39 110.5(9) . . ?
C15 C24 H40 112.0(7) . . ?
C15 C24 H41 109.2(7) . . ?
C15 C24 H42 107.4(7) . . ?
H40 C24 H41 109.7(9) . . ?
H40 C24 H42 110.0(9) . . ?
H41 C24 H42 108.4(9) . . ?
C44 Li43 C45 103.0(2) . . ?
C44 Li43 C46 150.0(3) . . ?
C45 Li43 C46 101.6(2) . . ?
Li43 C44 H47 145.1(7) . . ?
Li43 C44 H48 99.5(7) . . ?
Li43 C44 C49 84.3(2) . . ?
Li43 C44 Li50 66.1(2) . . ?
H47 C44 H48 107.1(9) . . ?
H47 C44 C49 107.3(7) . . ?
H47 C44 Li50 118.9(7) . . ?
H48 C44 C49 108.8(7) . . ?
H48 C44 Li50 46.3(6) . . ?
C49 C44 Li50 131.7(2) . . ?
Li43 C45 Li50 66.0(2) . . ?
Li43 C45 H52 104.3(7) . . ?
Li43 C45 Li53 66.9(2) . . ?
Li43 C45 C54 140.2(3) . . ?
Li50 C45 H51 106.0(8) . . ?
Li50 C45 H52 72.6(7) . . ?
Li50 C45 Li53 83.2(2) . . ?
Li50 C45 C54 144.2(3) . . ?
H51 C45 H52 109(1) . . ?
H51 C45 Li53 79.9(8) . . ?
H51 C45 C54 106.6(8) . . ?
H52 C45 Li53 155.6(8) . . ?
H52 C45 C54 109.8(8) . . ?
Li53 C45 C54 88.2(2) . . ?
Li43 C46 Li53 66.4(2) . . ?
Li43 C46 H56 96.1(8) . . ?
Li43 C46 C57 142.0(3) . . ?
Li53 C46 H55 96.4(8) . . ?
Li53 C46 H56 94.6(8) . . ?
Li53 C46 C57 135.9(3) . . ?
H55 C46 H56 109(1) . . ?
H55 C46 C57 109.7(8) . . ?
H56 C46 C57 109.1(8) . . ?
C44 C49 H58 107.0(7) . . ?
C44 C49 C59 108.7(3) . . ?
C44 C49 C60 113.4(3) . . ?
H58 C49 C59 107.3(7) . . ?
H58 C49 C60 110.4(7) . . ?
C59 C49 C60 109.9(3) . . ?
C44 Li50 C45 104.5(2) . . ?
C45 Li53 C46 103.5(2) . . ?
C45 C54 H61 107.8(7) . . ?
C45 C54 C62 113.1(3) . . ?
C45 C54 C63 107.5(3) . . ?
H61 C54 C62 107.7(7) . . ?
H61 C54 C63 105.8(7) . . ?
C62 C54 C63 114.6(3) . . ?
C46 C57 H64 112.9(7) . . ?
C46 C57 C65 111.2(3) . . ?
C46 C57 C66 104.6(3) . . ?
H64 C57 C65 112.2(7) . . ?
H64 C57 C66 110.4(7) . . ?
C65 C57 C66 105.0(3) . . ?
C49 C59 H67 108.1(7) . . ?
C49 C59 H68 110.6(7) . . ?
C49 C59 H69 109.1(7) . . ?
H67 C59 H68 112(1) . . ?
H67 C59 H69 107(1) . . ?
H68 C59 H69 110(1) . . ?
C49 C60 H70 110.4(7) . . ?
C49 C60 H71 109.7(6) . . ?
C49 C60 H72 108.7(7) . . ?
H70 C60 H71 111.8(9) . . ?
H70 C60 H72 108.0(9) . . ?
H71 C60 H72 108.3(9) . . ?
C54 C62 H73 108.8(7) . . ?
C54 C62 H74 110.8(7) . . ?
C54 C62 H75 109.6(7) . . ?
H73 C62 H74 108(1) . . ?
H73 C62 H75 111(1) . . ?
H74 C62 H75 109(1) . . ?
C54 C63 H76 107.8(6) . . ?
C54 C63 H77 108.4(7) . . ?
C54 C63 H78 109.3(7) . . ?
H76 C63 H77 109.2(9) . . ?
H76 C63 H78 111.8(9) . . ?
H77 C63 H78 110.1(9) . . ?
C57 C65 H79 109.0(7) . . ?
C57 C65 H80 110.2(7) . . ?
C57 C65 H81 110.7(7) . . ?
H79 C65 H80 110(1) . . ?
H79 C65 H81 107.8(9) . . ?
H80 C65 H81 109(1) . . ?
C57 C66 H82 110.8(7) . . ?
C57 C66 H83 108.0(7) . . ?
C57 C66 H84 108.1(7) . . ?
H82 C66 H83 110(1) . . ?
H82 C66 H84 113(1) . . ?
H83 C66 H84 107(1) . . ?
C44 Li43 C45 103.0(2) . . ?
C44 Li43 C46 150.0(3) . . ?
C45 Li43 C46 101.6(2) . . ?
Li43 C44 H47 145.1(7) . . ?
Li43 C44 H48 99.5(7) . . ?
Li43 C44 C49 84.3(2) . . ?
Li43 C44 Li50 66.1(2) . . ?
H47 C44 H48 107.1(9) . . ?
H47 C44 C49 107.3(7) . . ?
H47 C44 Li50 118.9(7) . . ?
H48 C44 C49 108.8(7) . . ?
H48 C44 Li50 46.3(6) . . ?
C49 C44 Li50 131.7(2) . . ?
Li43 C45 Li50 66.0(2) . . ?
Li43 C45 H52 104.3(7) . . ?
Li43 C45 Li53 66.9(2) . . ?
Li43 C45 C54 140.2(3) . . ?
Li50 C45 H51 106.0(8) . . ?
Li50 C45 H52 72.6(7) . . ?
Li50 C45 Li53 83.2(2) . . ?
Li50 C45 C54 144.2(3) . . ?
H51 C45 H52 109(1) . . ?
H51 C45 Li53 79.9(8) . . ?
H51 C45 C54 106.6(8) . . ?
H52 C45 Li53 155.6(8) . . ?
H52 C45 C54 109.8(8) . . ?
Li53 C45 C54 88.2(2) . . ?
Li43 C46 Li53 66.4(2) . . ?
Li43 C46 H56 96.1(8) . . ?
Li43 C46 C57 142.0(3) . . ?
Li53 C46 H55 96.4(8) . . ?
Li53 C46 H56 94.6(8) . . ?
Li53 C46 C57 135.9(3) . . ?
H55 C46 H56 109(1) . . ?
H55 C46 C57 109.7(8) . . ?
H56 C46 C57 109.1(8) . . ?
C44 C49 H58 107.0(7) . . ?
C44 C49 C59 108.7(3) . . ?
C44 C49 C60 113.4(3) . . ?
H58 C49 C59 107.3(7) . . ?
H58 C49 C60 110.4(7) . . ?
C59 C49 C60 109.9(3) . . ?
C44 Li50 C45 104.5(2) . . ?
C45 Li53 C46 103.5(2) . . ?
C45 C54 H61 107.8(7) . . ?
C45 C54 C62 113.1(3) . . ?
C45 C54 C63 107.5(3) . . ?
H61 C54 C62 107.7(7) . . ?
H61 C54 C63 105.8(7) . . ?
C62 C54 C63 114.6(3) . . ?
C46 C57 H64 112.9(7) . . ?
C46 C57 C65 111.2(3) . . ?
C46 C57 C66 104.6(3) . . ?
H64 C57 C65 112.2(7) . . ?
H64 C57 C66 110.4(7) . . ?
C65 C57 C66 105.0(3) . . ?
C49 C59 H67 108.1(7) . . ?
C49 C59 H68 110.6(7) . . ?
C49 C59 H69 109.1(7) . . ?
H67 C59 H68 112(1) . . ?
H67 C59 H69 107(1) . . ?
H68 C59 H69 110(1) . . ?
C49 C60 H70 110.4(7) . . ?
C49 C60 H71 109.7(6) . . ?
C49 C60 H72 108.7(7) . . ?
H70 C60 H71 111.8(9) . . ?
H70 C60 H72 108.0(9) . . ?
H71 C60 H72 108.3(9) . . ?
C54 C62 H73 108.8(7) . . ?
C54 C62 H74 110.8(7) . . ?
C54 C62 H75 109.6(7) . . ?
H73 C62 H74 108(1) . . ?
H73 C62 H75 111(1) . . ?
H74 C62 H75 109(1) . . ?
C54 C63 H76 107.8(6) . . ?
C54 C63 H77 108.4(7) . . ?
C54 C63 H78 109.3(7) . . ?
H76 C63 H77 109.2(9) . . ?
H76 C63 H78 111.8(9) . . ?
H77 C63 H78 110.1(9) . . ?
C57 C65 H79 109.0(7) . . ?
C57 C65 H80 110.2(7) . . ?
C57 C65 H81 110.7(7) . . ?
H79 C65 H80 110(1) . . ?
H79 C65 H81 107.8(9) . . ?
H80 C65 H81 109(1) . . ?
C57 C66 H82 110.8(7) . . ?
C57 C66 H83 108.0(7) . . ?
C57 C66 H84 108.1(7) . . ?
H82 C66 H83 110(1) . . ?
H82 C66 H84 113(1) . . ?
H83 C66 H84 107(1) . . ?




_chemical_name_systematic        
; 					
hexakis((2-methyl-propyl)-lithium)	
;
_chemical_name_common            iso-butyllithium
_chemical_formula_iupac          'C24 H54 Li6'
_chemical_formula_moiety         'C24 H54 Li6'
_chemical_formula_structural     'C24 H54 Li6'
_chemical_formula_analytical     ?
_chemical_formula_sum            'C24 H54 Li6'
_chemical_formula_weight         384.31
_chemical_melting_point          'about 373K melting with decomposition'

_exptl_crystal_colour            colorless

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_source
C C 'International Tables Vol C Table 6.1.1.4'
H H 'International Tables Vol C Table 6.1.1.4'
Li Li 'International Tables Vol C Table 6.1.1.4'


_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'


_pd_spec_size_axial              12

_pd_spec_size_equat              1.0

_pd_spec_size_thick              1.0


# The next five fields are character fields that describe the specimen.

_pd_spec_mounting                
;
Specimen was sealed in a 1.0 mm diameter borosilicate glass capillary 
;

_pd_spec_mount_mode              Debye-Scherrer

_pd_spec_shape                   cylinder

_pd_char_particle_morphology     ?
_pd_char_colour                  ?




# The next four fields are normally only needed for transmission experiments.
_exptl_absorpt_coefficient_mu    ?
_pd_char_atten_coef_mu_obs       ?
_exptl_crystal_density_diffrn    0.854

#==============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
; 
alpha-Phase (Low-temperature phase)
from Rietveld refinement
;

# The following item is used to identify the equipment used to record 
# the powder pattern when the diffractogram was measured at a laboratory 
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location               
; ?
;
_pd_calibration_special_details  
# description of the method used
# to calibrate the instrument
; ?
;

_diffrn_ambient_temperature      193
_diffrn_source_target            ?
_diffrn_source_type              ?
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_measurement_device_type  'STOE Stadi-P'
_diffrn_detector                 ?
_diffrn_detector_type            'lin psd'
_diffrn_radiation_source         'X-ray tube'
_exptl_crystal_F_000             ?

_pd_meas_scan_method             step


_diffrn_radiation_wavelength     1.540560
_diffrn_radiation_monochromator  'primary focussing, Ge 111'

#  The following four items give details of the measured (not processed)
#  powder pattern.  Angles are in degrees.

_pd_meas_number_of_points        7800
_pd_meas_2theta_range_min        2
_pd_meas_2theta_range_max        80
_pd_meas_2theta_range_inc        0.01

_cell_measurement_temperature    193


#==============================================================================
# 8. REFINEMENT DATA

# Use the next field to give any special details about the fitting of the
# powder pattern.

_pd_proc_ls_profile_function     
;
modified spherical harmonics(Coelho, 2007)
;
_pd_proc_ls_background_function  'Chebychev polynomial'
_pd_proc_ls_pref_orient_corr     none


_pd_proc_ls_prof_R_factor        0.01543
_pd_proc_ls_prof_wR_factor       0.01977
_pd_proc_ls_prof_wR_expected     0.01435
_refine_ls_R_I_factor            0.00782



_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/σ(Yobs)²
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_parameters     313
_refine_ls_number_restraints     221
_refine_ls_number_constraints    1
_refine_ls_number_reflns         ?

_refine_ls_goodness_of_fit_all   1.378

_refine_ls_restrained_S_all      ?
_refine_ls_restrained_S_obs      ?
_refine_ls_shift/su_max          ?
_refine_ls_shift/su_mean         ?

# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.

_pd_proc_2theta_range_min        3
_pd_proc_2theta_range_max        79.9914
_pd_proc_2theta_range_inc        0.01
_pd_proc_info_excluded_regions   none


# The following items are used to identify the programs used.

_computing_molecular_graphics    'MERCURY (Macrea et al.)'
_computing_structure_refinement  'TOPAS (Coelho, 2007)'
_computing_structure_solution    'DASH (David et al., 2004)'
_computing_data_reduction        'DASH (David et al., 2004)'
_computing_cell_refinement       'DASH (David  et al. , 2004)'
_computing_data_collection       'STOE WINXPOW (STOE & Cie GmbH, 2004)'




# start Validation Reply Form
_vrf_REFI015_i-BuLi_alphaPhase   
;
PROBLEM: _refine_ls_shift/su_max is missing
RESPONSE: powder data
;
_vrf_PLAT962_i-BuLi_alphaPhase   
;
PROBLEM: Number of Input Relections with Sigma(Fo^2) =  0        215       
RESPONSE: powder data
;
_vrf_PLAT972_i-BuLi_alphaPhase   
;
PROBLEM: Check Calcd Resid. Dens.  0.07A   From C59            -4.02 eA-3  
RESPONSE: powder data
;
_vrf_PLAT340_i-BuLi_alphaPhase   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.00444 Ang.  
RESPONSE: powder data
;
_vrf_PLAT920_i-BuLi_alphaPhase   
;
PROBLEM: Theta(Max)  in CIF and FCF Differ by ...........       0.24 Degree
RESPONSE: fcf calculated with TOPAS (Coelho, 2007)
;
_vrf_PLAT977_i-BuLi_alphaPhase   
;
PROBLEM: Check Negative Difference Density on H5               -0.62 eA-3  
RESPONSE: powder data
;
_vrf_PLAT978_i-BuLi_alphaPhase   
;
PROBLEM: Number C-C Bonds with Positive Residual Density.          0 Info  
RESPONSE: powder data
;
# end Validation Reply Form
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Hygroscopic,Oxygen-sensitive,Pyrophoric
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_i-BuLi_PlasticPhase
_database_code_depnum_ccdc_archive 'CCDC 1568542'
_audit_update_record             
;
2017-08-11 deposited with the CCDC.
2018-08-07 downloaded from the CCDC.
;



_chemical_name_mineral           ??
_cell_length_a                   17.33679(46)
_cell_length_b                   10.01132(24)
_cell_length_c                   9.36917(21)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1626.152(68)
_space_group                     Pnnn:2
loop_
_symmetry_equiv_pos_as_xyz
'-x, -y, -z'
'-x, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z'
'-x+1/2, y, -z+1/2'
'x, -y+1/2, -z+1/2'
'x, y, z'
'x+1/2, -y, z+1/2'
'x+1/2, y+1/2, -z'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
_atom_site_adp_type

Li1 Li 0 0.69607 0.63624 0.12840 0.25 17.49571 Biso
C3 C 0 0.72143 0.85452 0.08770 0.25 17.49571 Biso
C4 C 0 0.57231 0.61998 0.09549 0.25 17.49571 Biso
C2 C 0 0.80413 0.56558 0.21868 0.25 17.49571 Biso
Li11 Li 0 0.60960 0.82008 0.18893 0.25 17.49571 Biso
Li8 Li 0 0.77420 0.77847 0.28293 0.25 17.49571 Biso
H9 H 0 0.74140 0.79142 0.02198 0.25 20.99485 Biso
H10 H 0 0.76319 0.89980 0.13172 0.25 20.99485 Biso
C12 C 0 0.67081 0.95773 0.00752 0.25 17.49571 Biso
H13 H 0 0.58754 0.58846 0.00364 0.25 20.99485 Biso
H14 H 0 0.55847 0.71064 0.08611 0.25 20.99485 Biso
C15 C 0 0.50102 0.54093 0.14177 0.25 17.49571 Biso
Li58 Li 0 0.57703 0.62229 0.32730 0.25 17.49571 Biso
H5 H 0 0.82710 0.51152 0.28940 0.25 20.99485 Biso
H6 H 0 0.83585 0.64001 0.20113 0.25 20.99485 Biso
C7 C 0 0.79941 0.48656 0.07911 0.25 17.49571 Biso
Li511 Li 0 0.74164 0.58068 0.42132 0.25 17.49571 Biso
C52 C 0 0.54711 0.83517 0.39156 0.25 17.49571 Biso
C54 C 0 0.77893 0.78078 0.51475 0.25 17.49571 Biso
H19 H 0 0.62151 0.91908 -0.00915 0.25 20.99485 Biso
C20 C 0 0.66267 1.07631 0.10760 0.25 17.49571 Biso
C21 C 0 0.69892 1.00883 -0.13610 0.25 17.49571 Biso
H22 H 0 0.47719 0.58050 0.22272 0.25 20.99485 Biso
C23 C 0 0.44651 0.53342 0.01296 0.25 17.49571 Biso
C24 C 0 0.52474 0.39746 0.16982 0.25 17.49571 Biso
C53 C 0 0.62981 0.54624 0.52254 0.25 17.49571 Biso
H16 H 0 0.77070 0.53925 0.01689 0.25 20.99485 Biso
C17 C 0 0.75943 0.34926 0.08698 0.25 17.49571 Biso
C18 C 0 0.87503 0.46716 0.00624 0.25 17.49571 Biso
Li51 Li 0 0.65516 0.76450 0.48185 0.25 17.49571 Biso
H55 H 0 0.52413 0.88923 0.32084 0.25 20.99485 Biso
H56 H 0 0.51538 0.76074 0.40911 0.25 20.99485 Biso
C57 C 0 0.55182 0.91420 0.53113 0.25 17.49571 Biso
H513 H 0 0.76370 0.81230 0.60660 0.25 20.99485 Biso
H514 H 0 0.79277 0.69012 0.52414 0.25 20.99485 Biso
C515 C 0 0.85022 0.85983 0.46846 0.25 17.49571 Biso
H31 H 0 0.70902 1.12896 0.11053 0.25 20.99485 Biso
H32 H 0 0.65064 1.04444 0.20001 0.25 20.99485 Biso
H33 H 0 0.62207 1.12941 0.07383 0.25 20.99485 Biso
H34 H 0 0.71058 0.93488 -0.19424 0.25 20.99485 Biso
H35 H 0 0.65934 1.05856 -0.17948 0.25 20.99485 Biso
H36 H 0 0.74262 1.06434 -0.12323 0.25 20.99485 Biso
H37 H 0 0.47612 0.52409 -0.07339 0.25 20.99485 Biso
H38 H 0 0.41663 0.61293 0.00464 0.25 20.99485 Biso
H39 H 0 0.41330 0.45636 0.02046 0.25 20.99485 Biso
H40 H 0 0.56424 0.39212 0.24003 0.25 20.99485 Biso
H41 H 0 0.48068 0.34923 0.20054 0.25 20.99485 Biso
H42 H 0 0.54249 0.36005 0.08162 0.25 20.99485 Biso
H59 H 0 0.60984 0.60933 0.58827 0.25 20.99485 Biso
H510 H 0 0.58805 0.50096 0.47851 0.25 20.99485 Biso
C512 C 0 0.68043 0.44302 0.60272 0.25 17.49571 Biso
H25 H 0 0.75212 0.31485 -0.00603 0.25 20.99485 Biso
H26 H 0 0.71095 0.35376 0.13252 0.25 20.99485 Biso
H27 H 0 0.79085 0.28975 0.13881 0.25 20.99485 Biso
H28 H 0 0.91075 0.43066 0.07178 0.25 20.99485 Biso
H29 H 0 0.86814 0.40698 -0.07005 0.25 20.99485 Biso
H30 H 0 0.89213 0.55130 -0.02567 0.25 20.99485 Biso
H516 H 0 0.58054 0.86151 0.59335 0.25 20.99485 Biso
C517 C 0 0.59181 1.05149 0.52325 0.25 17.49571 Biso
C518 C 0 0.47620 0.93360 0.60399 0.25 17.49571 Biso
H522 H 0 0.87405 0.82025 0.38752 0.25 20.99485 Biso
C523 C 0 0.90473 0.86733 0.59728 0.25 17.49571 Biso
C524 C 0 0.82650 1.00330 0.44042 0.25 17.49571 Biso
H519 H 0 0.72973 0.48168 0.61938 0.25 20.99485 Biso
C520 C 0 0.68857 0.32445 0.50264 0.25 17.49571 Biso
C521 C 0 0.65232 0.39193 0.74634 0.25 17.49571 Biso
H525 H 0 0.59912 1.08591 0.61627 0.25 20.99485 Biso
H526 H 0 0.64028 1.04700 0.47772 0.25 20.99485 Biso
H527 H 0 0.56039 1.11100 0.47142 0.25 20.99485 Biso
H528 H 0 0.44049 0.97009 0.53846 0.25 20.99485 Biso
H529 H 0 0.48309 0.99377 0.68030 0.25 20.99485 Biso
H530 H 0 0.45911 0.84946 0.63592 0.25 20.99485 Biso
H537 H 0 0.87511 0.87667 0.68363 0.25 20.99485 Biso
H538 H 0 0.93461 0.78782 0.60559 0.25 20.99485 Biso
H539 H 0 0.93793 0.94440 0.58979 0.25 20.99485 Biso
H540 H 0 0.78700 1.00864 0.37021 0.25 20.99485 Biso
H541 H 0 0.87056 1.05152 0.40970 0.25 20.99485 Biso
H542 H 0 0.80875 1.04071 0.52861 0.25 20.99485 Biso
H531 H 0 0.64222 0.27180 0.49971 0.25 20.99485 Biso
H532 H 0 0.70060 0.35632 0.41023 0.25 20.99485 Biso
H533 H 0 0.72916 0.27135 0.53641 0.25 20.99485 Biso
H534 H 0 0.64065 0.46588 0.80447 0.25 20.99485 Biso
H535 H 0 0.69190 0.34219 0.78971 0.25 20.99485 Biso
H536 H 0 0.60862 0.33642 0.73346 0.25 20.99485 Biso

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

C3 C2 1.5304(0) . ?
C3 C12 1.5499(0) . ?
C4 C15 1.5303(0) . ?
C2 C3 1.5304(0) . ?
C2 C7 1.5305(0) . ?
C12 C20 1.5193(0) . ?
C12 C21 1.5198(0) . ?
C12 C3 1.5499(0) . ?
C15 C52 1.5082(0) . ?
C15 C24 1.5169(0) . ?
C15 C4 1.5303(0) . ?
C15 C23 1.5347(0) . ?
C7 C18 1.4908(0) . ?
C7 C17 1.5412(0) . ?
C52 C57 1.5305(0) . ?
C20 C520 1.5018(0) . ?
C53 C512 1.5499(0) . ?
C17 C20 1.5545(0) . ?
C57 C518 1.4908(0) . ?
C57 C517 1.5412(0) . ?
C515 C524 1.517(0) . ?
C515 C523 1.5348(0) . ?
Li1 C2 2.1738(0) . ?
Li1 C4 2.1739(1) . ?
Li1 H522 2.2122(0) . ?
Li1 C3 2.2614(1) . ?
Li1 C7 2.3809(0) . ?
Li11 C3 2.1856(0) . ?
Li11 C52 2.1911(0) . ?
Li11 C4 2.2041(0) . ?
Li11 H5 2.221(0) . ?
Li11 C4 2.2798(0) . ?
Li8 C2 2.155(0) . ?
Li8 C54 2.1736(0) . ?
Li8 C3 2.1823(0) . ?
Li8 H6 2.2122(0) . ?
Li8 C3 2.2636(0) . ?
Li58 H529 2.1538(0) . ?
Li58 C52 2.1576(0) . ?
Li58 C4 2.1735(0) . ?
Li58 C2 2.1801(1) . ?
Li58 C53 2.1824(0) . ?
Li58 C52 2.2746(0) . ?
Li511 C2 2.1911(0) . ?
Li511 C54 2.2798(0) . ?
Li511 C17 2.3182(1) . ?
Li511 C21 2.324(0) . ?


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

Li1 C3 C2 105.083(1) . . ?
Li1 C2 Li51 148.570(1) . . ?
C3 Li1 C2 92.318(1) . . ?
C3 Li1 C12 128.980(1) . . ?
C3 C2 C12 82.894(1) . . ?
C2 C3 C7 64.509(1) . . ?
C2 C3 Li511 27.971(1) . . ?
C2 C3 Li1 119.142(1) . . ?
C2 C7 Li511 45.227(1) . . ?
C2 C7 Li1 174.159(1) . . ?
C12 C20 C21 108.252(1) . . ?
C12 C20 C3 105.925(1) . . ?
C15 C52 C4 24.229(1) . . ?
C15 C52 C23 101.752(1) . . ?
C15 C4 C23 107.447(1) . . ?
C7 C18 C2 114.309(1) . . ?
C7 C18 C17 107.536(1) . . ?
C7 C2 C17 116.369(1) . . ?
C20 C12 C17 102.542(1) . . ?
C515 C524 C54 108.645(1) . . ?
C515 C524 C523 104.880(1) . . ?
C515 C54 C523 107.444(1) . . ?

_chemical_name_systematic        
; 
hexakis((2-methyl-propyl)-lithium)
;
_chemical_name_common            iso-butyllithium

_chemical_formula_iupac          'C24 H54 Li6'
_chemical_formula_moiety         'C24 H54 Li6'
_chemical_formula_structural     'C24 H54 Li6'
_chemical_formula_analytical     ?
_chemical_formula_sum            'C24 H54 Li6'
_chemical_formula_weight         384.31
_chemical_melting_point          'About 373K melting with decomposition'

_exptl_crystal_colour            colorless

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_source
C C 'International Tables Vol C Table 6.1.1.4'
H H 'International Tables Vol C Table 6.1.1.4'
Li Li 'International Tables Vol C Table 6.1.1.4'


_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pnnn
_symmetry_space_group_name_Hall  '-P 2ab 2bc'


_pd_spec_size_axial              12

_pd_spec_size_equat              1.0

_pd_spec_size_thick              1.0


# The next five fields are character fields that describe the specimen.

_pd_spec_mounting                
;
Specimen was sealed in a 1.0 mm diameter borosilicate glass capillary 
;

_pd_spec_mount_mode              Debye-Scherrer

_pd_spec_shape                   cylinder

_pd_char_particle_morphology     ?
_pd_char_colour                  ?




# The next four fields are normally only needed for transmission experiments.
_exptl_absorpt_coefficient_mu    ?
_pd_char_atten_coef_mu_obs       ?
_exptl_crystal_density_diffrn    0.785

#==============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
gamma-Phase
Plastic-crystalline phase
From Rietveld refinement
;

# The following item is used to identify the equipment used to record 
# the powder pattern when the diffractogram was measured at a laboratory 
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location               
; ?
;
_pd_calibration_special_details  
# description of the method used
# to calibrate the instrument
; ?
;

_diffrn_ambient_temperature      293
_diffrn_source_target            ?
_diffrn_source_type              ?
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_measurement_device_type  'STOE Stadi-P'
_diffrn_detector                 ?
_diffrn_detector_type            'lin psd'
_diffrn_radiation_source         'X-ray tube'
_exptl_crystal_F_000             ?

_pd_meas_scan_method             step


_diffrn_radiation_wavelength     1.54060
_diffrn_radiation_monochromator  'primary focussing, Ge 111'

#  The following four items give details of the measured (not processed)
#  powder pattern.  Angles are in degrees.

_pd_meas_number_of_points        5700
_pd_meas_2theta_range_min        3
_pd_meas_2theta_range_max        60
_pd_meas_2theta_range_inc        0.01

_cell_measurement_temperature    293


#==============================================================================
# 8. REFINEMENT DATA

# Use the next field to give any special details about the fitting of the
# powder pattern.

_pd_proc_ls_background_function  'Chebychev polynomial'
_pd_proc_ls_pref_orient_corr     none

_pd_proc_ls_prof_R_factor        0.0992
_pd_proc_ls_prof_wR_factor       0.0501
_pd_proc_ls_prof_wR_expected     0.0217
_refine_ls_R_I_factor            0.0805
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/σ(Yobs)²
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_parameters     30
_refine_ls_number_restraints     0
_refine_ls_number_constraints    83
_refine_ls_number_reflns         ?

_refine_ls_goodness_of_fit_all   2.31

_refine_ls_restrained_S_all      ?
_refine_ls_restrained_S_obs      ?
_refine_ls_shift/su_max          ?
_refine_ls_shift/su_mean         ?

# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.

_pd_proc_2theta_range_min        3
_pd_proc_2theta_range_max        60
_pd_proc_2theta_range_inc        0.01
_pd_proc_info_excluded_regions   none


# The following items are used to identify the programs used.

_computing_molecular_graphics    'MERCURY (Macrea et al.)'
_computing_structure_refinement  'TOPAS (Coelho, 2007)'
_computing_structure_solution    'DASH (David et al., 2004)'
_computing_data_reduction        'DASH (David et al., 2004)'
_computing_cell_refinement       'DASH (David  et al. , 2004)'
_computing_data_collection       'STOE WINXPOW (STOE & Cie GmbH, 2004)'



# start Validation Reply Form
_vrf_REFI015_i-BuLi_PlasticPhase 
;
PROBLEM: _refine_ls_shift/su_max is missing
RESPONSE: Structure from powder data. Rietveld refined to very small shifts.
;
_vrf_PLAT043_i-BuLi_PlasticPhase 
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..     192.16 Check 
RESPONSE: disordered/plastic phase
;
_vrf_PLAT046_i-BuLi_PlasticPhase 
;
PROBLEM: Reported Z, MW and D(calc) are Inconsistent ....      0.000 Check 
RESPONSE: disordered/plastic phase
;
_vrf_PLAT303_i-BuLi_PlasticPhase 
;
PROBLEM: Full Occupancy H-Atom  H31    with # Connections       4.00 Check 
RESPONSE: disordered/plastic phase
;
_vrf_PLAT310_i-BuLi_PlasticPhase 
;
PROBLEM: H532    Deleted (Close to H31    )    Dist .....      0.284 Ang.  
RESPONSE: disordered/plastic phase
;
_vrf_PLAT350_i-BuLi_PlasticPhase 
;
PROBLEM: Short   C-H (X0.96,N1.08A)  C17    -   H31_a  ..       0.65 Ang.  
RESPONSE: disordered/plastic phase
;
_vrf_PLAT351_i-BuLi_PlasticPhase 
;
PROBLEM: Long    C-H (X0.96,N1.08A)  C2     -   H32_a  ..       1.36 Ang.  
RESPONSE: disordered/plastic phase
;
_vrf_PLAT410_i-BuLi_PlasticPhase 
;
PROBLEM: Short Intra H...H Contact   H13    ..  H526    .       1.64 Ang.  
RESPONSE: disordered/plastic phase
;
_vrf_PLAT411_i-BuLi_PlasticPhase 
;
PROBLEM: Short Inter H...H Contact   H25    ..  H25     .       1.30 Ang.  
RESPONSE: disordered/plastic phase
;
_vrf_PLAT412_i-BuLi_PlasticPhase 
;
PROBLEM: Short Intra XH3 .. XHn     H10    ..  H540    ..       1.39 Ang.  
RESPONSE: disordered/plastic phase
;
_vrf_PLAT413_i-BuLi_PlasticPhase 
;
PROBLEM: Short Inter XH3 .. XHn     H22    ..  H536    ..       1.75 Ang.  
RESPONSE: disordered/plastic phase
;
_vrf_PLAT701_i-BuLi_PlasticPhase 
;
PROBLEM: Bond    Calc 4.10600(10), Rep 2.18010(10), Dev..   19259.00 Sigma 
RESPONSE: disordered/plastic phase
;
_vrf_PLAT721_i-BuLi_PlasticPhase 
;
PROBLEM: Bond    Calc 3.45380(10), Rep     1.53040 Dev...       1.92 Ang.  
RESPONSE: disordered/plastic phase
;
_vrf_PLAT722_i-BuLi_PlasticPhase 
;
PROBLEM: Angle   Calc       37.95, Rep      105.08 Dev...      67.13 Degree
RESPONSE: disordered/plastic phase
;
_vrf_PLAT962_i-BuLi_PlasticPhase 
;
PROBLEM: Number of Input Relections with Sigma(Fo^2) =  0        112       
RESPONSE: powder data
;
_vrf_PLAT972_i-BuLi_PlasticPhase 
;
PROBLEM: Check Calcd Residual Density  0.31A From    C524      -4.47 eA-3  
RESPONSE: powder data
;
_vrf_PLAT977_i-BuLi_PlasticPhase 
;
PROBLEM: Check the Negative Difference Density on     H19      -2.65 eA-3  
RESPONSE: powder data
;
_vrf_PLAT161_i-BuLi_PlasticPhase 
;
PROBLEM: Missing or Zero s.u. (esd) on x-coordinate for .        LI1 Check 
RESPONSE: rigid body
;
_vrf_PLAT162_i-BuLi_PlasticPhase 
;
PROBLEM: Missing or Zero s.u. (esd) on y-coordinate for .        LI1 Check 
RESPONSE: rigid body
;
_vrf_PLAT163_i-BuLi_PlasticPhase 
;
PROBLEM: Missing or Zero s.u. (esd) on z-coordinate for .        LI1 Check 
RESPONSE: rigid body
;
_vrf_PLAT366_i-BuLi_PlasticPhase 
;
PROBLEM: Short?  C(sp?)-C(sp?) Bond  C7     -   C12_a  ..       1.01 Ang.  
RESPONSE: disordered/plastic phase
;
_vrf_PLAT741_i-BuLi_PlasticPhase 
;
PROBLEM: Bond    Calc 3.45380(10), Rep     1.53040 ......    Missing s.u.  
RESPONSE: disordered/plastic phase
;
_vrf_PLAT752_i-BuLi_PlasticPhase 
;
PROBLEM: Angle   Calc       37.95, Rep      105.08 ......  Senseless s.u.  
RESPONSE: disordered/plastic phase
;
_vrf_PLAT790_i-BuLi_PlasticPhase 
;
PROBLEM: Centre of Gravity not Within Unit Cell: Resd.  #          1 Note  
RESPONSE: ...
;
_vrf_PLAT920_i-BuLi_PlasticPhase 
;
PROBLEM: Theta(Max)  in CIF and FCF Differ by ...........       0.15 Degree
RESPONSE: The value in the CIF file is the correct one.
;
_vrf_PLAT978_i-BuLi_PlasticPhase 
;
PROBLEM: Number C-C Bonds with Positive Residual Density.          0 Note  
RESPONSE: powder data
;
# end Validation Reply Form
_exptl_crystal_recrystallization_method Sublimation
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Hygroscopic,Oxygen-sensitive
