data_1.3.5-tris2-fluoro-2-methylpropionylamino)benzene 
_audit_creation_date              2014-05-06
_audit_creation_method            'Materials Studio'
_symmetry_space_group_name_H-M    'P21'
_symmetry_Int_Tables_number       4
_symmetry_cell_setting            monoclinic
_chemical_formula_sum 
 'C18 H24 F3 N3 O3' 
_chemical_formula_weight          387.403

loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  -x,y+1/2,-z
_cell_length_a                    11.8863(44)
_cell_length_b                    15.3948(59)
_cell_length_c                    10.5539(40)
_cell_angle_alpha                 90.0000
_cell_angle_beta                  95.0116(23)
_cell_angle_gamma                 90.0000
_cell_volume			       1923.84
_cell_formula_units_Z		       4
_cell_measurement_temperature	  293(2)
_diffrn_ambient_temperature	       293(2)
_diffrn_radiation_wavelength	  1.54056
_diffrn_radiation_type		  CuK\a1
_diffrn_measurement_device_type   'STOE StadiP'

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
F1   F  0.18243(87)  -0.22170(51)  1.45970(121) 0.08432 Uiso 1.00   
F2   F  0.18209(118)  0.34136(56)  1.04572(181) 0.08432 Uiso 1.00   
F3   F -0.45300(52)   0.11109(131) 1.13917(119) 0.08432 Uiso 1.00   
F4   F  0.24130(124)  0.22028(33)  0.39162(127) 0.08432 Uiso 1.00   
F5   F  0.24932(97)  -0.09562(58)  1.15126(104) 0.08432 Uiso 1.00   
F6   F -0.43746(53)   0.00899(170) 0.64046(140) 0.08432 Uiso 1.00  
C7   C -0.13007(46)   0.06208(51)  1.22853(74)  0.08432 Uiso 1.00   
C8   C -0.07083(46)  -0.00043(50)  1.30085(73)  0.08432 Uiso 1.00   
C9   C -0.06896(46)   0.12312(50)  1.16745(73)  0.08432 Uiso 1.00   
H10  H -0.11491(46)   0.17295(50)  1.11002(73)  0.08432 Uiso 1.00   
H11  H -0.11795(46)  -0.04955(51)  1.34927(75)  0.08432 Uiso 1.00   
C12  C  0.04772(46)   0.12323(51)  1.17581(77)  0.08432 Uiso 1.00   
C13  C  0.10345(46)   0.05928(52)  1.24938(79)  0.08432 Uiso 1.00   
N14  N  0.10413(46)   0.18762(53)  1.11307(82)  0.08432 Uiso 1.00   
H15  H  0.19594(46)   0.05804(54)  1.25725(86)  0.08432 Uiso 1.00   
C16  C  0.20993(61)   0.18372(52)  1.07173(67)  0.08432 Uiso 1.00   
O17  O  0.26685(102)  0.11815(62)  1.07586(163) 0.08432 Uiso 1.00   
C18  C  0.24762(50)   0.27180(53)  1.01166(59)  0.08432 Uiso 1.00   
C19  C  0.23416(191)  0.26313(90)  0.86701(58)  0.08432 Uiso 1.00   
H20  H  0.25816(187)  0.32477(96)  0.82415(72)  0.08432 Uiso 1.00   
H21  H  0.28835(284)  0.21160(82)  0.83380(144) 0.08432 Uiso 1.00   
C22  C  0.37069(73)   0.28872(99)  1.05954(175) 0.08432 Uiso 1.00   
H23  H  0.38074(189)  0.29468(141) 1.16371(174) 0.08432 Uiso 1.00    
H24  H  0.39894(74)   0.34952(99)  1.01817(179) 0.08432 Uiso 1.00   
H25  H  0.06188(57)   0.24417(64)  1.09740(163) 0.08432 Uiso 1.00     
N26  N -0.24742(46)   0.06402(54)  1.21354(80)  0.08432 Uiso 1.00   
H27  H -0.28173(46)   0.07685(96)  1.12450(91)  0.08432 Uiso 1.00   
C28  C -0.31918(48)   0.05680(70)  1.30754(81)  0.08432 Uiso 1.00   
C29  C -0.44606(47)   0.06433(59)  1.25220(97)  0.08432 Uiso 1.00   
C30  C -0.51307(83)   0.11206(160) 1.34744(122) 0.08432 Uiso 1.00   
H31  H -0.48066(134)  0.17792(164) 1.36659(245) 0.08432 Uiso 1.00   
O32  O -0.28826(53)   0.04484(134) 1.41889(75)  0.08432 Uiso 1.00   
H33  H -0.51232(76)   0.07688(258) 1.43813(105) 0.08432 Uiso 1.00   
H34  H  0.42658(64)   0.23652(116) 1.03154(302) 0.08432 Uiso 1.00   
C35  C -0.49426(84)  -0.02663(58)  1.22615(271) 0.08432 Uiso 1.00   
H36  H -0.44663(123) -0.06209(115) 1.15814(338) 0.08432 Uiso 1.00   
H37  H -0.58239(85)  -0.02067(65)  1.18575(277) 0.08432 Uiso 1.00   
H38  H -0.49364(98)  -0.06511(117) 1.31391(357) 0.08432 Uiso 1.00   
H39  H  0.14611(234)  0.24868(140) 0.83298(129) 0.08432 Uiso 1.00   
C40  C  0.04604(46)  -0.00313(50)  1.31322(75)  0.08432 Uiso 1.00   
N41  N  0.10136(46)  -0.06880(51)  1.38538(77)  0.08432 Uiso 1.00   
C42  C  0.19861(60)  -0.06251(51)  1.46456(67)  0.08432 Uiso 1.00   
O43  O  0.24386(117)  0.00605(53)  1.49454(134) 0.08432 Uiso 1.00   
H44  H  0.06681(74)  -0.12873(55)  1.37551(137) 0.08432 Uiso 1.00   
C45  C  0.24382(45)  -0.15314(51)  1.51663(59)  0.08432 Uiso 1.00   
C46  C  0.36659(55)  -0.16200(80)  1.48613(160) 0.08432 Uiso 1.00   
H47  H  0.37338(137) -0.15938(111) 1.38304(178) 0.08432 Uiso 1.00    
H48  H  0.42019(58)  -0.11071(86)  1.53162(246) 0.08432 Uiso 1.00   
C49  C  0.23340(152) -0.15604(75)  1.65997(64)  0.08432 Uiso 1.00   
H50  H  0.14493(183) -0.14884(110) 1.68103(140) 0.08432 Uiso 1.00    
H51  H  0.28341(223) -0.10457(73)  1.71018(87)  0.08432 Uiso 1.00   
H52  H  0.39993(59)  -0.22475(82)  1.52182(161) 0.08432 Uiso 1.00   
H53  H  0.26457(151) -0.21902(76)  1.69765(67)  0.08432 Uiso 1.00   
H54  H -0.60165(81)   0.11732(166) 1.30811(132) 0.08432 Uiso 1.00   
C55  C -0.11101(44)   0.06272(12)  0.73970(72)  0.08432 Uiso 1.00   
C56  C -0.04984(44)   0.10946(10)  0.65692(71)  0.08432 Uiso 1.00   
H57  H -0.09527(44)   0.14656(19)  0.57984(74)  0.08432 Uiso 1.00   
N58  N -0.22895(44)   0.06207(25)  0.72266(80)  0.08432 Uiso 1.00   
H59  H -0.26167(44)   0.06187(77)  0.63097(82)  0.08432 Uiso 1.00   
C60  C  0.06703(44)   0.11080(3)   0.66776(69)  0.08432 Uiso 1.00   
C61  C -0.30400(46)   0.05885(66)  0.81435(86)  0.08432 Uiso 1.00   
O62  O -0.27695(53)   0.06268(139) 0.92789(86)  0.08432 Uiso 1.00   
C63  C -0.43053(44)   0.05371(50)  0.75518(97)  0.08432 Uiso 1.00   
C64  C -0.49978(69)   0.00443(191) 0.84691(147) 0.08432 Uiso 1.00   
H65  H -0.46667(119) -0.06141(198) 0.86491(333) 0.08432 Uiso 1.00   
H66  H -0.58744(69)  -0.00101(184) 0.80469(157) 0.08432 Uiso 1.00   
C67  C -0.47791(96)   0.14527(50)  0.73203(340) 0.08432 Uiso 1.00   
H68  H -0.47778(122)  0.18227(142) 0.82110(453) 0.08432 Uiso 1.00   
H69  H -0.42952(131)  0.18196(138) 0.66590(442) 0.08432 Uiso 1.00   
H70  H -0.56583(94)   0.14013(59)  0.69045(340) 0.08432 Uiso 1.00   
H71  H -0.50135(62)   0.03822(327) 0.93846(100) 0.08432 Uiso 1.00   
C72  C -0.05100(44)   0.01552(1)   0.83494(69)  0.08432 Uiso 1.00   
H73  H -0.09704(44)  -0.02276(2)   0.90112(69)  0.08432 Uiso 1.00   
C74  C  0.06595(44)   0.01399(12)  0.84820(70)  0.08432 Uiso 1.00   
N75  N  0.12678(45)  -0.03399(23)  0.94351(74)  0.08432 Uiso 1.00   
H76  H  0.18390(81)  -0.00093(37)  1.00154(106) 0.08432 Uiso 1.00   
C77  C  0.11665(65)  -0.12138(21)  0.96318(71)  0.08432 Uiso 1.00   
O78  O  0.04790(122) -0.16664(24)  0.90250(106) 0.08432 Uiso 1.00   
C79  C  0.20920(57)  -0.15896(39)  1.06475(76)  0.08432 Uiso 1.00   
C80  C  0.15420(66)  -0.23130(82)  1.13690(133) 0.08432 Uiso 1.00   
H81  H  0.21633(61)  -0.25772(93)  1.21018(142) 0.08432 Uiso 1.00   
C82  C  0.30825(94)  -0.19284(100) 0.99513(98)  0.08432 Uiso 1.00   
H83  H  0.37263(90)  -0.22038(108) 1.06488(116) 0.08432 Uiso 1.00    
H84  H  0.34752(82)  -0.14038(146) 0.94384(124) 0.08432 Uiso 1.00   
H85  H  0.08192(47)  -0.20661(143) 1.18422(137) 0.08432 Uiso 1.00   
H86  H  0.28189(159) -0.24434(116) 0.92685(118) 0.08432 Uiso 1.00   
H87  H  0.12453(127) -0.28529(64)  1.07473(193) 0.08432 Uiso 1.00   
N88  N  0.12834(44)   0.15813(5)   0.58420(69)  0.08432 Uiso 1.00   
H89  H  0.18349(76)   0.12436(11)  0.53559(113) 0.08432 Uiso 1.00   
C90  C  0.11847(61)   0.24550(12)  0.56248(62)  0.08432 Uiso 1.00   
O91  O  0.05132(112)  0.29108(25)  0.61175(114) 0.08432 Uiso 1.00   
C92  C  0.20809(54)   0.28280(7)   0.47552(56)  0.08432 Uiso 1.00   
C93  C  0.31214(86)   0.31304(118) 0.55949(61)  0.08432 Uiso 1.00   
H94  H  0.35276(67)   0.25897(177) 0.61367(124) 0.08432 Uiso 1.00   
H95  H  0.29062(163)  0.36348(148) 0.62683(99)  0.08432 Uiso 1.00   
H96  H  0.37354(84)   0.34106(117) 0.49882(68)  0.08432 Uiso 1.00   
C97  C  0.15285(70)   0.35855(79)  0.40038(148) 0.08432 Uiso 1.00   
H98  H  0.21241(67)   0.38458(85)  0.33588(151) 0.08432 Uiso 1.00   
H99  H  0.07604(47)   0.33778(162) 0.34288(157) 0.08432 Uiso 1.00   
H100 H  0.13015(148)  0.41168(54)  0.46281(236) 0.08432 Uiso 1.00   
C101 C  0.12306(44)   0.06243(13)  0.76392(70)  0.08432 Uiso 1.00   
H102 H  0.21558(44)   0.06224(24)  0.77341(75)  0.08432 Uiso 1.00  



loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C22		H24		1.0978(219)
C22		H34		1.0994(221)
C22		H23		1.0993(259)
C18		C22		1.5277(113)
F2		C18		1.3898(142)
C18		C19		1.5269(88)
C19		H20		1.0996(203)
C19		H39		1.0992(338)
C19		H21		1.0984(291)
C16		C18		1.5783(110)
C16		O17		1.2139(130)
N14		C16		1.3680(97)
N14		H25		1.0114(120)
C12		N14		1.3958(109)
C12		C13		1.3860(105)
C13		H15		1.0954(77)
C13		C40		1.3867(106)
C8		C40		1.3845(77)
C8		H11		1.0939(104)
C7		C8		1.3822(101)
C7		C9		1.3813(103)
C9		H10		1.0938(101)
C9		C12		1.3820(77)
C40		N41		1.3953(103)
N41		H44		1.0116(114)
N41		C42		1.3694(92)
C42		O43		1.2140(123)
C42		C45		1.5767(107)
C45		C46		1.5277(99)
C46		H47		1.0987(253)
C46		H48		1.0984(184)
C46		H52		1.0982(175)
C45		C49		1.5293(97)
C49		H50		1.0992(280)
C49		H51		1.0986(204)
C49		H53		1.0999(168)
F1		C45		1.3896(116)
C7		N26		1.3903(77)
N26		H27		1.0107(122)
N26		C28		1.3682(109)
C28		O32		1.2143(117)
C28		C29		1.5733(84)
F3		C29		1.3895(180)
C29		C30		1.5246(184)
C30		H31		1.0971(335)
C30		H54		1.1005(141)
C30		H33		1.0991(274)
C29		C35		1.5288(132)
C35		H38		1.0989(413)
C35		H36		1.0976(350)
C35		H37		1.0998(181)
C93		H96		1.1002(156)
C93		H95		1.0978(231)
C93		H94		1.0976(263)
C92		C93		1.5298(116)
C92		C97		1.5261(130)
C97		H100		1.0986(221)
C97		H98		1.0997(183)
C97		H99		1.0987(157)
F4		C92		1.3883(117)
C90		C92		1.5740(91)
C90		O91		1.2134(127)
N88		C90		1.3678(26)
N88		H89		1.0109(107)
C60		N88		1.3971(82)
C60		C101		1.3820(79)
C101		H102		1.0955(74)
C74		C101		1.3833(84)
C72		C74		1.3851(74)
C72		H73		1.0961(81)
C55		C72		1.3863(80)
C55		C56		1.3859(85)
C56		H57		1.0967(84)
C56		C60		1.3840(74)
C74		N75		1.3975(83)
N75		H76		1.0112(107)
N75		C77		1.3682(51)
C77		O78		1.2132(124)
C77		C79		1.5773(98)
F5		C79		1.3913(120)
C79		C80		1.5279(142)
C80		H87		1.0979(191)
C80		H81		1.0996(164)
C80		H85		1.0986(158)
C79		C82		1.5327(140)
C82		H84		1.0988(230)
C82		H83		1.0995(164)
N58		H59		1.0109(114)
C61		O62		1.2147(125)
N58		C61		1.3731(109)
C61		C63		1.5793(82)
F6		C63		1.3890(206)
C63		C67		1.5296(120)
C67		H68		1.0990(525)
C67		H69		1.0987(432)
C67		H70		1.1004(217)
C63		C64		1.5263(205)
C64		H71		1.0989(322)
C64		H66		1.1000(132)
C64		H65		1.0979(399)
C82		H86		1.0985(205)
C55		N58		1.3977(74)


loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
H94		C93		H96		108.456(1106)
H95		C93		H96		107.66(104)
C92		C93		H96		109.027(958)
H94		C93		H95		108.416(1839)
F4		C92		C93		108.659(502)
C93		C92		C97		110.969(542)
C92		C93		H95		111.591(926)
C92		C93		H94		111.567(774)
C90		C92		C93		109.106(430)
H98		C97		H100		107.762(1528)
H98		C97		H99		108.237(945)
H99		C97		H100		108.188(1663)
C92		C97		H100		111.982(966)
C92		C97		H98		109.214(1216)
C92		C97		H99		111.325(949)
F4		C92		C97		109.374(500)
C90		C92		C97		107.421(444)
F4		C92		C90		111.321(642)
O91		C90		C92		122.882(782)
N88		C90		C92		113.826(166)
C60		N88		C90		125.227(124)
H89		N88		C90		118.074(163)
C60		N88		H89		116.695(595)
N88		C60		C101		120.004(154)
C56		C60		N88		122.054(223)
C60		C101		H102		118.952(457)
C55		C56		C60		122.256(340)
H57		C56		C60		118.630(429)
C60		C101		C74		122.045(257)
C56		C55		C72		117.656(232)
C56		C55		N58		119.877(410)
C72		C74		C101		118.060(359)
C74		C101		H102		119.002(477)
C55		C56		H57		119.114(328)
H73		C72		C74		118.621(203)
C55		C72		H73		119.336(132)
N75		C74		C101		119.712(316)
C74		N75		H76		116.597(809)
H76		N75		C77		117.799(496)
N75		C77		O78		123.283(375)
N75		C77		C79		113.477(392)
O78		C77		C79		123.072(845)
F5		C79		C77		111.570(691)
C77		C79		C80		107.618(614)
C79		C82		H84		111.298(1017)
C79		C82		H86		111.906(1218)
C79		C82		H83		109.215(1079)
C79		C80		H81		109.258(1233)
C79		C80		H85		111.101(857)
C79		C80		H87		112.524(1028)
F5		C79		C82		108.632(765)
F5		C79		C80		108.714(706)
H83		C82		H84		108.210(1434)
H84		C82		H86		108.447(1739)
H83		C82		H86		107.630(1342)
H81		C80		H87		107.533(1441)
H81		C80		H85		108.184(914)
H85		C80		H87		108.088(1547)
N58		C55		C72		122.431(390)
C72		C74		N75		122.227(377)
C55		N58		H59		114.889(648)
C55		N58		C61		127.997(521)
H59		N58		C61		117.077(879)
N58		C61		O62		124.139(840)
N58		C61		C63		112.211(474)
O62		C61		C63		123.600(682)
C61		C63		C67		109.975(647)
C61		C63		C64		108.773(517)
F6		C63		C61		110.575(651)
C63		C67		H69		111.675(1351)
H68		C67		H69		108.373(2988)
H69		C67		H70		108.378(1407)
H68		C67		H70		107.981(1791)
F6		C63		C67		108.939(932)
C64		C63		C67		110.361(1106)
C63		C64		H65		111.323(2024)
C63		C64		H71		111.957(1131)
C63		C64		H66		108.974(874)
H66		C64		H71		107.694(1437)
H65		C64		H71		108.557(2529)
H65		C64		H66		108.201(1389)
N88		C90		O91		123.152(255)
C56		C60		C101		117.937(272)
C55		C72		C74		122.035(259)
C18		C19		H39		110.978(939)
H21		C19		H39		108.526(2722)
H20		C19		H39		108.306(2067)
H20		C19		H21		108.154(1565)
C18		C19		H20		109.122(687)
C18		C19		H21		111.656(982)
F2		C18		C19		108.289(882)
C19		C18		C22		111.057(803)
C16		C18		C19		108.536(569)
O17		C16		C18		123.505(799)
N14		C16		C18		113.049(607)
C18		C22		H24		109.338(934)
C18		C22		H34		111.720(842)
C18		C22		H23		111.241(1430)
F2		C18		C22		108.975(806)
C16		C18		C22		108.108(664)
H24		C22		H34		107.657(1690)
H23		C22		H24		108.440(2003)
H23		C22		H34		108.324(2127)
C12		N14		C16		127.824(603)
C16		N14		H25		116.282(724)
N14		C16		O17		123.373(850)
C9		C12		N14		119.444(543)
C13		C12		N14		122.978(742)
C12		N14		H25		115.889(949)
H10		C9		C12		118.965(624)
C12		C13		H15		118.831(648)
C12		C13		C40		122.203(740)
C7		C9		C12		122.462(545)
C8		C7		C9		117.907(709)
C9		C12		C13		117.565(555)
C9		C7		N26		119.705(539)
C7		C8		C40		122.108(560)
C7		N26		H27		115.425(673)
C7		N26		C28		126.767(546)
C8		C40		C13		117.753(537)
C8		C40		N41		119.626(557)
C7		C8		H11		118.836(808)
H11		C8		C40		119.055(607)
C8		C7		N26		122.372(563)
H15		C13		C40		118.966(624)
C40		N41		H44		115.907(885)
C40		N41		C42		127.899(631)
C13		C40		N41		122.598(725)
N26		C28		C29		111.282(497)
N26		C28		O32		123.979(816)
F3		C29		C28		109.875(655)
C28		C29		C30		109.258(577)
C28		C29		C35		109.348(634)
C29		C28		O32		124.731(676)
C29		C30		H54		108.936(1006)
C29		C30		H31		111.813(1823)
C29		C30		H33		111.819(1125)
C29		C35		H36		111.504(1265)
C30		C29		C35		110.539(1052)
C29		C35		H37		108.820(958)
C29		C35		H38		111.554(1192)
F3		C29		C35		109.082(936)
H36		C35		H37		108.434(1316)
H37		C35		H38		107.924(1642)
H36		C35		H38		108.493(2474)
F3		C29		C30		108.726(851)
H31		C30		H54		108.087(1539)
H33		C30		H54		107.424(1381)
H31		C30		H33		108.600(2377)
N41		C42		O43		123.484(861)
N41		C42		C45		113.202(597)
O43		C42		C45		123.284(751)
F1		C45		C42		111.798(662)
C42		C45		C49		108.424(582)
C42		C45		C46		107.959(571)
F1		C45		C49		108.706(732)
F1		C45		C46		108.438(643)
C45		C46		H47		111.071(1112)
C45		C46		H52		109.207(725)
C45		C46		H48		111.839(689)
H47		C46		H52		108.446(1756)
H47		C46		H48		108.449(1982)
C45		C49		H50		111.018(1048)
C45		C49		H51		111.649(760)
C45		C49		H53		109.243(714)
H50		C49		H53		108.286(1750)
H50		C49		H51		108.458(2094)
H51		C49		H53		108.084(1275)