
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_1-K+_3
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 41/a'
_symmetry_Int_Tables_number      88
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 3/4-y,1/4+x,1/4+z
4 3/4+y,3/4-x,3/4+z
5 1/2+x,1/2+y,1/2+z
6 -x,1/2-y,z
7 1/4-y,3/4+x,3/4+z
8 1/4+y,1/4-x,1/4+z
9 -x,-y,-z
10 1/2+x,y,1/2-z
11 1/4+y,3/4-x,3/4-z
12 1/4-y,1/4+x,1/4-z
13 1/2-x,1/2-y,1/2-z
14 x,1/2+y,-z
15 3/4+y,1/4-x,1/4-z
16 3/4-y,3/4+x,3/4-z
_cell_length_a                   65.2962(7)
_cell_length_b                   65.2962(7)
_cell_length_c                   42.3749(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     180669
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1E S 0.23737(14) 0.46589(14) 0.46207(19)
O1E O 0.2307(2) 0.44664(18) 0.4732(3)
O2E O 0.2538(2) 0.4653(2) 0.4406(3)
O3E O 0.2214(2) 0.4796(2) 0.4542(3)
C1E C 0.24814(15) 0.47702(15) 0.4964(2)
F1E F 0.2342(2) 0.4797(2) 0.5181(3)
F2E F 0.2565(2) 0.4947(2) 0.4908(3)
F3E F 0.2622(2) 0.4650(2) 0.5085(3)
S2E S 0.35368(12) 0.65002(11) -0.05746(17)
O4E O 0.3501(2) 0.65224(19) -0.0933(2)
O5E O 0.3392(2) 0.63501(16) -0.0405(3)
O6E O 0.37646(17) 0.6486(2) -0.0476(4)
C2E C 0.34540(16) 0.67669(14) -0.0417(2)
F4E F 0.3584(2) 0.69240(19) -0.0537(4)
F5E F 0.3460(3) 0.6777(2) -0.0082(3)
F6E F 0.3250(2) 0.6814(2) -0.0515(4)
K2 K 0.38614(4) 0.54743(5) 0.07206(6)
C1C C 0.39699(13) 0.52112(13) -0.0795(2)
C2C C 0.38519(15) 0.53395(16) -0.0972(2)
H2C H 0.371299 0.530391 -0.100930
C3C C 0.39263(17) 0.55179(16) -0.1096(3)
H3C H 0.384084 0.560605 -0.121660
C4C C 0.41284(16) 0.55658(16) -0.1042(2)
H4C H 0.418032 0.569058 -0.112537
C5C C 0.42581(13) 0.54424(13) -0.08747(19)
C6C C 0.44698(14) 0.54852(12) -0.08204(18)
C7C C 0.45823(12) 0.53610(12) -0.06326(17)
H7C H 0.472438 0.538466 -0.060137
C8C C 0.44836(11) 0.51975(11) -0.04865(16)
C9C C 0.41812(13) 0.52604(13) -0.07287(19)
C10C C 0.46073(12) 0.50702(11) -0.02630(17)
C11C C 0.45610(11) 0.47987(11) 0.01439(16)
C12C C 0.47645(11) 0.47383(13) 0.01785(18)
H12C H 0.486901 0.480344 0.005918
C13C C 0.48139(12) 0.45817(12) 0.03891(19)
H13C H 0.495324 0.454438 0.041794
C14C C 0.46613(11) 0.44786(12) 0.05588(18)
H14C H 0.469714 0.436724 0.069198
C15C C 0.44609(11) 0.45377(11) 0.05335(16)
C16C C 0.42997(12) 0.44409(11) 0.06965(16)
C17C C 0.41013(12) 0.45195(11) 0.06699(16)
H17C H 0.399084 0.445947 0.078265
C18C C 0.40700(10) 0.46848(11) 0.04775(16)
C19C C 0.44070(10) 0.47030(11) 0.03365(16)
C20C C 0.38534(12) 0.47668(12) 0.04491(17)
C21C C 0.36522(12) 0.50307(12) 0.01694(16)
C22C C 0.34607(11) 0.49355(12) 0.01965(17)
H22C H 0.344707 0.480953 0.030673
C23C C 0.32921(13) 0.50277(14) 0.0061(2)
H23C H 0.316304 0.496124 0.007620
C24C C 0.33030(14) 0.52091(14) -0.00944(19)
H24D H 0.318368 0.526833 -0.018460
C25C C 0.34920(14) 0.53073(12) -0.01194(18)
C26C C 0.35182(15) 0.54946(15) -0.0289(2)
C27C C 0.37087(17) 0.55886(14) -0.0298(2)
H27D H 0.372842 0.571383 -0.040785
C28C C 0.38697(14) 0.54935(14) -0.01413(19)
C29C C 0.36705(12) 0.52231(12) 0.00168(17)
C30C C 0.40772(16) 0.56045(14) -0.0142(2)
C31C C 0.44317(15) 0.55682(13) 0.00601(19)
C32C C 0.45132(18) 0.57546(13) -0.0070(2)
H32C H 0.443247 0.585116 -0.018237
C33C C 0.47235(15) 0.57801(14) -0.0014(2)
H33C H 0.479029 0.589544 -0.010384
C34C C 0.48344(16) 0.56500(14) 0.0159(2)
H34C H 0.497639 0.567407 0.019131
C35C C 0.47422(13) 0.54815(13) 0.02904(19)
C36C C 0.50194(13) 0.53345(16) 0.0620(2)
C37C C 0.45058(16) 0.44203(14) 0.1684(2)
C38C C 0.33621(15) 0.48518(13) 0.12378(19)
C39C C 0.4248(2) 0.62048(19) 0.0255(3)
C40C C 0.5150(2) 0.56409(17) 0.1281(3)
C41C C 0.42673(12) 0.48917(13) 0.20876(19)
C42C C 0.34331(14) 0.55017(13) 0.15115(18)
C43C C 0.34301(14) 0.56972(14) 0.13421(19)
C44C C 0.32403(15) 0.57631(15) 0.1223(2)
H44C H 0.311923 0.568494 0.125407
C45C C 0.32368(17) 0.59421(19) 0.1063(2)
C46C C 0.3417(2) 0.60500(16) 0.1010(2)
C47C C 0.3418(2) 0.62323(19) 0.0817(3)
H47C H 0.329820 0.627901 0.071261
C48C C 0.3597(3) 0.63325(19) 0.0794(3)
H48C H 0.359779 0.645379 0.067031
C49C C 0.3789(3) 0.62743(17) 0.0939(3)
H49C H 0.390910 0.635501 0.091437
C50C C 0.3790(2) 0.60960(14) 0.1113(2)
C51C C 0.35999(18) 0.59812(16) 0.1142(2)
C52C C 0.41398(19) 0.61053(15) 0.1324(2)
C53C C 0.42618(18) 0.59987(16) 0.1574(3)
C54C C 0.4470(2) 0.60385(18) 0.1595(3)
H54C H 0.453233 0.614408 0.147422
C55C C 0.45817(16) 0.5921(2) 0.1796(3)
C56C C 0.44924(16) 0.57660(18) 0.1993(3)
C57C C 0.45946(17) 0.5633(2) 0.2210(3)
H57C H 0.473887 0.564210 0.223608
C58C C 0.44870(16) 0.54952(18) 0.2377(3)
H58C H 0.455711 0.539952 0.250693
C59C C 0.42690(14) 0.54907(14) 0.2363(2)
H59C H 0.419501 0.539634 0.248956
C60C C 0.41663(14) 0.56204(14) 0.2168(2)
C61C C 0.42746(15) 0.57581(14) 0.1967(2)
C62C C 0.38090(13) 0.55429(13) 0.2338(2)
C63C C 0.35947(12) 0.56311(12) 0.23020(17)
C64C C 0.34367(13) 0.55182(12) 0.24387(18)
H64C H 0.346416 0.539821 0.255819
C65C C 0.32408(13) 0.55864(13) 0.23946(18)
C66C C 0.32081(12) 0.57685(13) 0.22178(18)
C67C C 0.30042(14) 0.58424(15) 0.2153(2)
H67C H 0.288708 0.576797 0.222062
C68C C 0.29845(18) 0.60232(17) 0.1992(2)
H68C H 0.285116 0.607247 0.194453
C69C C 0.31556(18) 0.61382(16) 0.1896(2)
H69C H 0.313739 0.626331 0.178493
C70C C 0.33478(14) 0.60689(13) 0.19630(19)
C71C C 0.33812(13) 0.58786(12) 0.21172(17)
N1C N 0.38850(12) 0.50171(13) -0.06884(16)
N2C N 0.42894(9) 0.51445(9) -0.05288(13)
N3C N 0.44945(9) 0.49431(9) -0.00715(13)
H3CA H 0.436077 0.495541 -0.008850
N4C N 0.42089(9) 0.47759(9) 0.03037(13)
N5C N 0.38350(8) 0.49414(9) 0.02811(13)
H5C H 0.394940 0.500656 0.023645
N6C N 0.38568(10) 0.53190(10) 0.00090(14)
N7C N 0.42289(11) 0.55126(10) 0.00234(16)
H7CA H 0.419287 0.539993 0.012281
N8C N 0.45390(12) 0.54432(11) 0.02352(16)
N9C N 0.48333(11) 0.53347(11) 0.04760(16)
H9C H 0.475970 0.522360 0.050641
N10C N 0.48896(10) 0.50562(11) 0.09006(16)
N11C N 0.47415(10) 0.47965(12) 0.11923(16)
N12C N 0.45670(10) 0.45647(11) 0.14682(16)
H12D H 0.446653 0.461149 0.134999
N13C N 0.41669(12) 0.45278(10) 0.15378(14)
N14C N 0.38562(11) 0.46507(10) 0.14008(14)
N15C N 0.35600(10) 0.47957(10) 0.12500(14)
H15C H 0.364166 0.486793 0.112793
N16C N 0.34890(10) 0.51361(11) 0.09387(15)
N17C N 0.34692(12) 0.53072(11) 0.07674(16)
N18C N 0.34612(13) 0.56676(12) 0.04662(16)
N19C N 0.38208(17) 0.58637(13) 0.0414(2)
N21C N 0.4372(2) 0.61155(14) 0.0470(2)
H21C H 0.430676 0.603090 0.059637
N22C N 0.46451(18) 0.59901(13) 0.0718(2)
N23C N 0.48977(15) 0.58316(13) 0.0987(2)
N24C N 0.49747(12) 0.55396(12) 0.13783(18)
H24E H 0.485993 0.558094 0.129014
N25C N 0.47666(11) 0.53171(12) 0.16301(17)
N26C N 0.45299(10) 0.51070(11) 0.18566(16)
N27C N 0.41442(10) 0.50409(10) 0.19394(15)
H27E H 0.421001 0.513864 0.183862
N28C N 0.38686(10) 0.52159(9) 0.17703(14)
N29C N 0.36220(10) 0.54288(10) 0.15814(14)
H29C H 0.372586 0.550237 0.151300
N30C N 0.36094(12) 0.58018(10) 0.13069(15)
N31C N 0.39518(14) 0.60258(11) 0.12837(18)
H31C H 0.393003 0.590976 0.138372
N32C N 0.41628(11) 0.58719(11) 0.17557(18)
N33C N 0.39503(10) 0.56437(10) 0.21604(15)
H33D H 0.390220 0.573394 0.202509
N34C N 0.35745(10) 0.58040(10) 0.21524(14)
N35C N 0.35193(16) 0.62058(11) 0.1902(2)
O1C O 0.37017(10) 0.50164(10) -0.06073(15)
O2C O 0.39918(10) 0.48666(11) -0.06905(18)
O3C O 0.47958(8) 0.50873(8) -0.02466(12)
O4C O 0.37117(8) 0.46790(8) 0.05733(12)
O5C O 0.40922(11) 0.57671(10) -0.02902(15)
O6C O 0.51538(10) 0.54716(11) 0.05569(14)
O7C O 0.46318(10) 0.43223(10) 0.18465(15)
O8C O 0.32199(9) 0.47641(9) 0.13745(14)
O9C O 0.42980(15) 0.63508(15) 0.0078(2)
O10C O 0.53223(13) 0.56027(12) 0.13569(19)
O11C O 0.42126(9) 0.47482(9) 0.22294(13)
O12C O 0.32733(9) 0.54128(9) 0.15700(13)
O13C O 0.42048(12) 0.62593(11) 0.11835(16)
O14C O 0.38431(8) 0.53979(8) 0.25104(12)
O15C O 0.35167(12) 0.62975(10) 0.16527(17)
O16C O 0.36546(12) 0.62247(10) 0.2097(2)
C1D C 0.50510(15) 0.51651(13) 0.08382(19)
C2D C 0.52497(13) 0.51362(15) 0.0985(2)
H2D H 0.536326 0.521923 0.092775
C3D C 0.52680(14) 0.49892(16) 0.1202(2)
C4D C 0.51061(12) 0.48572(14) 0.1273(2)
C5D C 0.51081(13) 0.46961(14) 0.1483(2)
H5D H 0.523298 0.466054 0.158373
C6D C 0.49340(14) 0.45848(14) 0.15500(19)
H6D H 0.493711 0.447086 0.168924
C7D C 0.47499(14) 0.46486(14) 0.1402(2)
C8D C 0.49110(14) 0.49026(15) 0.11155(19)
C9D C 0.42821(14) 0.43947(15) 0.1708(2)
C10D C 0.42037(15) 0.42364(13) 0.18976(17)
H10D H 0.429208 0.414812 0.201248
C11D C 0.39975(15) 0.42141(14) 0.1911(2)
C12D C 0.38711(14) 0.43595(13) 0.17554(17)
C13D C 0.36550(15) 0.43559(14) 0.1761(2)
H13D H 0.358563 0.425375 0.187991
C14D C 0.35487(13) 0.44940(12) 0.16023(18)
H14D H 0.340323 0.449383 0.160793
C15D C 0.36575(13) 0.46436(13) 0.14219(16)
C16D C 0.39648(13) 0.45090(13) 0.15673(19)
C17D C 0.33242(13) 0.50386(12) 0.10465(18)
C18D C 0.31254(14) 0.51086(14) 0.0985(2)
H18D H 0.300746 0.503940 0.106103
C19D C 0.31120(15) 0.52855(15) 0.0805(2)
H19D H 0.298156 0.534275 0.075963
C20D C 0.32846(15) 0.53781(13) 0.0693(2)
C21D C 0.32842(17) 0.55655(14) 0.0493(2)
C22D C 0.31097(18) 0.56246(15) 0.0350(2)
H22D H 0.298676 0.554816 0.037135
C23D C 0.3117(2) 0.58067(19) 0.0164(3)
H23D H 0.299901 0.585131 0.005253
C24D C 0.3295(2) 0.59171(18) 0.0146(3)
H24F H 0.329939 0.604415 0.003663
C25D C 0.34655(18) 0.58409(17) 0.0287(2)
C26D C 0.3662(2) 0.59432(17) 0.0255(3)
C27D C 0.3692(2) 0.61166(18) 0.0068(3)
H27F H 0.358245 0.617133 -0.005238
C28D C 0.3881(3) 0.6207(2) 0.0059(3)
H28D H 0.390270 0.632515 -0.006760
C29D C 0.4037(3) 0.61270(18) 0.0234(3)
N20C N 0.40073(16) 0.59506(13) 0.0412(2)
C31D C 0.4580(2) 0.61272(18) 0.0537(3)
C32D C 0.4710(2) 0.62844(16) 0.0385(3)
H32D H 0.465565 0.638544 0.024732
C33D C 0.4911(2) 0.62741(18) 0.0457(3)
H33E H 0.500224 0.636898 0.036284
C34D C 0.4989(2) 0.61261(19) 0.0669(3)
C35D C 0.5193(2) 0.61043(17) 0.0760(3)
C36D C 0.5252(2) 0.59471(19) 0.0953(3)
H36D H 0.539141 0.593007 0.101142
C37D C 0.50987(19) 0.58100(16) 0.1063(2)
C38D C 0.4845(2) 0.59831(17) 0.0791(3)
C39D C 0.49553(18) 0.53825(15) 0.1595(2)
C40D C 0.51237(14) 0.52937(16) 0.1756(2)
H40D H 0.525837 0.534523 0.172630
C41D C 0.50889(14) 0.51328(16) 0.1955(2)
H41D H 0.519979 0.507374 0.206768
C42D C 0.48921(12) 0.50545(14) 0.19928(19)
C43D C 0.48420(14) 0.48861(14) 0.21743(19)
C44D C 0.46360(12) 0.48288(14) 0.22007(19)
H44D H 0.459624 0.471231 0.232018
C45D C 0.44920(13) 0.49487(14) 0.20456(19)
C46D C 0.47328(14) 0.51587(14) 0.1832(2)
C47D C 0.39322(12) 0.50523(12) 0.19332(19)
C48D C 0.38021(13) 0.49164(12) 0.20804(17)
H48D H 0.385241 0.480180 0.219482
C49D C 0.35990(13) 0.49545(13) 0.20539(18)
H49D H 0.350501 0.486328 0.215163
C50D C 0.35235(12) 0.51204(13) 0.18906(18)
H50D H 0.338097 0.514712 0.187243
C51D C 0.36733(13) 0.52479(12) 0.17519(18)
C5T C 0.42412(14) 0.50052(13) 0.1074(2)
H5TA H 0.428751 0.489915 0.092318
H5TB H 0.430134 0.497334 0.128280
C6T C 0.43164(15) 0.52127(15) 0.0966(2)
H6T H 0.446765 0.519965 0.093461
C7T C 0.42851(15) 0.53846(12) 0.1188(3)
H7T H 0.436016 0.535361 0.138793
C8T C 0.43549(19) 0.55876(14) 0.1068(5)
H8TA H 0.427064 0.563044 0.088583
H8TB H 0.434209 0.569258 0.123594
O5T O 0.40270(9) 0.50000(8) 0.10962(13)
H5T H 0.398725 0.487771 0.110256
O6T O 0.42297(11) 0.52576(9) 0.06579(15)
H6TA H 0.432312 0.529629 0.053534
O7T O 0.40734(9) 0.54317(9) 0.12651(14)
H7TB H 0.403004 0.534707 0.139854
O8T O 0.45673(16) 0.55653(19) 0.0975(3)
H8T H 0.461661 0.568107 0.093337
O1_11 O 0.45430(8) 0.56574(9) -0.09680(13)
C1_11 C 0.47503(8) 0.57086(11) -0.09227(18)
C2_11 C 0.47977(12) 0.59004(11) -0.1105(2)
C3_11 C 0.50209(12) 0.59542(17) -0.1061(3)
C4_11 C 0.4662(3) 0.6068(3) -0.0977(5)
O1_12 O 0.43497(7) 0.42760(7) 0.08730(11)
C1_12 C 0.41944(8) 0.41431(8) 0.09786(15)
C2_12 C 0.42884(9) 0.39604(8) 0.11386(15)
C3_12 C 0.44201(13) 0.38406(13) 0.09110(19)
C4_12 C 0.41191(11) 0.38284(12) 0.12713(19)
O1_13 O 0.33469(10) 0.55617(10) -0.04378(15)
C1_13 C 0.33709(14) 0.57355(12) -0.0631(2)
C2_13 C 0.31591(15) 0.57857(19) -0.0746(3)
C3_13 C 0.3063(3) 0.5606(2) -0.0915(4)
C4_13 C 0.3175(3) 0.5966(2) -0.0968(4)
O1_14 O 0.54415(9) 0.49511(9) 0.13717(14)
C1_14 C 0.56039(11) 0.50926(12) 0.13603(19)
C2_14 C 0.57484(13) 0.50522(12) 0.16294(17)
C3_14 C 0.58311(17) 0.48363(12) 0.1631(3)
C4_14 C 0.56482(18) 0.5093(2) 0.1945(2)
O1_15 O 0.39012(9) 0.40644(9) 0.20809(13)
C1_15 C 0.40241(10) 0.39164(10) 0.22309(19)
C2_15 C 0.38840(12) 0.37545(11) 0.23614(18)
C3_15 C 0.37751(16) 0.36333(16) 0.2109(2)
C4_15 C 0.40015(17) 0.36163(17) 0.2582(2)
O1_16 O 0.53260(10) 0.62553(11) 0.06587(17)
C1_16 C 0.55289(11) 0.62512(14) 0.0771(2)
C2_16 C 0.56377(13) 0.64453(14) 0.0679(2)
C3_16 C 0.5649(2) 0.6464(2) 0.0324(2)
C4_16 C 0.58484(14) 0.6446(2) 0.0826(3)
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C3_17 C 0.52903(16) 0.44491(18) 0.2289(2)
C4_17 C 0.51059(16) 0.42985(13) 0.2750(2)
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C2_18 C 0.26761(19) 0.6026(2) 0.0894(3)
C3_18 C 0.2692(3) 0.6101(3) 0.0558(3)
C4_18 C 0.2661(3) 0.6219(2) 0.1089(4)
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C2_19 C 0.51113(16) 0.6113(2) 0.1785(3)
C3_19 C 0.5150(4) 0.6112(4) 0.2136(3)
C4_19 C 0.5209(3) 0.6302(2) 0.1644(5)
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C3_20 C 0.29079(16) 0.50395(11) 0.2978(2)
C4_20 C 0.27951(16) 0.53999(14) 0.3041(2)
C1A C 0.31986(17) 0.39048(15) 0.30133(19)
C2A C 0.30023(18) 0.38585(17) 0.3055(2)
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H4A H 0.280419 0.426423 0.273426
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C6A C 0.31790(12) 0.43994(12) 0.25780(16)
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H7A H 0.342833 0.455225 0.243505
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C10A C 0.37486(14) 0.43529(13) 0.26722(19)
C11A C 0.40836(13) 0.42445(12) 0.28773(18)
C12A C 0.42058(13) 0.43571(13) 0.26814(18)
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C13A C 0.44227(15) 0.43297(15) 0.2700(2)
H13A H 0.450936 0.441361 0.257453
C14A C 0.45085(14) 0.41858(15) 0.2894(2)
H14A H 0.465194 0.416167 0.288652
C15A C 0.43854(14) 0.40735(14) 0.3103(2)
C16A C 0.44604(14) 0.39216(15) 0.3312(2)
C17A C 0.43323(17) 0.38244(17) 0.3517(3)
H17A H 0.438102 0.372256 0.365892
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C19A C 0.41691(13) 0.41062(13) 0.3105(2)
C20A C 0.39777(16) 0.37895(14) 0.3753(2)
C21A C 0.36185(15) 0.38422(14) 0.3909(2)
C22A C 0.35864(16) 0.36733(13) 0.4095(2)
H22A H 0.369750 0.358543 0.414577
C23A C 0.33909(19) 0.36304(16) 0.4208(3)
H23A H 0.337111 0.351299 0.433712
C24A C 0.32280(19) 0.37516(16) 0.4140(3)
H24A H 0.309589 0.371766 0.421832
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C26A C 0.30966(15) 0.40620(15) 0.3858(3)
C27A C 0.31354(14) 0.42357(15) 0.3693(2)
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C29A C 0.34491(15) 0.39858(14) 0.3843(2)
C30A C 0.33776(13) 0.44768(13) 0.34424(18)
C31A C 0.36635(12) 0.46829(13) 0.32210(19)
C32A C 0.35457(13) 0.48276(12) 0.30617(17)
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C35A C 0.39654(13) 0.48328(13) 0.30640(18)
C36A C 0.43240(15) 0.49437(15) 0.2976(2)
C37A C 0.50612(16) 0.41617(18) 0.4013(2)
C38A C 0.4028(2) 0.3700(2) 0.4858(3)
C39A C 0.33447(13) 0.51229(13) 0.3706(2)
C40A C 0.45591(15) 0.54319(16) 0.3441(2)
C41A C 0.49204(16) 0.44869(16) 0.46070(19)
C42A C 0.39198(14) 0.42951(16) 0.5205(2)
C43A C 0.37391(14) 0.44239(13) 0.51729(18)
C44A C 0.35558(15) 0.43574(14) 0.5321(2)
H44A H 0.355467 0.423550 0.544385
C45A C 0.33825(13) 0.44693(14) 0.5287(2)
C46A C 0.33883(12) 0.46539(11) 0.51047(18)
C47A C 0.32101(12) 0.47708(13) 0.50498(19)
H47A H 0.308129 0.472649 0.512840
C48A C 0.32255(12) 0.49470(12) 0.48836(17)
H48A H 0.310572 0.502568 0.484512
C49A C 0.34149(11) 0.50167(12) 0.47660(17)
H49A H 0.342023 0.514202 0.465252
C50A C 0.35901(11) 0.49085(12) 0.48114(16)
C51A C 0.35772(11) 0.47119(11) 0.49787(16)
C52A C 0.38213(11) 0.51361(12) 0.45263(17)
C53A C 0.40355(11) 0.52165(12) 0.45072(16)
C54A C 0.40678(12) 0.53898(12) 0.43169(16)
H54A H 0.395743 0.544990 0.420392
C55A C 0.42640(12) 0.54719(12) 0.42967(16)
C56A C 0.44240(11) 0.53786(12) 0.44655(17)
C57A C 0.46303(13) 0.54456(13) 0.44576(18)
H57A H 0.466540 0.556191 0.433435
C58A C 0.47757(12) 0.53491(13) 0.46188(19)
H58A H 0.491389 0.539324 0.460068
C59A C 0.47280(12) 0.51830(14) 0.48156(18)
H59A H 0.483423 0.511844 0.493203
C60A C 0.45328(11) 0.51123(12) 0.48432(17)
C61A C 0.43715(11) 0.52080(12) 0.46575(16)
C62A C 0.45905(14) 0.48252(13) 0.52065(18)
C63A C 0.44729(13) 0.46951(13) 0.54460(18)
C64A C 0.45889(13) 0.45455(14) 0.56053(18)
H64A H 0.472978 0.452428 0.555969
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C66A C 0.42770(13) 0.44688(15) 0.5887(2)
C67A C 0.41716(15) 0.43542(17) 0.6109(2)
H67A H 0.424082 0.425349 0.623118
C68A C 0.39615(17) 0.4389(2) 0.6152(2)
H68A H 0.388645 0.430400 0.629276
C69A C 0.38625(15) 0.45435(18) 0.5994(2)
H69A H 0.372041 0.456619 0.602771
C70A C 0.39701(12) 0.46656(15) 0.57878(18)
C71A C 0.41810(13) 0.46264(14) 0.57147(18)
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N5A N 0.38004(11) 0.38981(11) 0.37646(16)
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N14A N 0.44752(15) 0.38553(15) 0.4434(2)
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N23A N 0.41991(11) 0.53467(11) 0.34928(14)
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N26A N 0.48295(11) 0.47667(13) 0.42712(15)
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N29A N 0.40862(12) 0.43650(11) 0.50465(17)
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N33A N 0.44692(10) 0.49556(11) 0.50414(14)
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N35A N 0.38555(12) 0.48333(13) 0.56496(16)
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O3A O 0.38054(8) 0.44909(8) 0.24936(12)
O4A O 0.40277(11) 0.36464(10) 0.39180(15)
O5A O 0.32394(9) 0.45892(9) 0.33575(13)
O6A O 0.42982(9) 0.50977(10) 0.28182(14)
O7A O 0.52419(12) 0.41895(13) 0.39832(18)
O8A O 0.40591(14) 0.35640(13) 0.50506(19)
O9A O 0.32204(9) 0.52330(9) 0.35686(13)
O10A O 0.46969(11) 0.55328(11) 0.33209(15)
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O12A O 0.39169(10) 0.41367(10) 0.53651(15)
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C2B C 0.47028(15) 0.50065(15) 0.29774(19)
H2B H 0.468375 0.512260 0.284540
C3B C 0.48957(15) 0.49452(19) 0.3081(2)
C4B C 0.49182(17) 0.47732(17) 0.3273(2)
C5B C 0.51112(14) 0.4692(2) 0.3390(3)
H5B H 0.523642 0.475797 0.333821
C6B C 0.51119(18) 0.4519(2) 0.3576(3)
H6B H 0.523720 0.446112 0.364655
C7B C 0.49286(14) 0.44332(17) 0.3657(2)
C8B C 0.47411(14) 0.46628(17) 0.3360(2)
C9B C 0.49703(19) 0.39994(18) 0.4217(2)
C10B C 0.51082(19) 0.38691(19) 0.4394(3)
H10B H 0.525302 0.387954 0.438007
C11B C 0.5007(2) 0.3723(2) 0.4591(3)
C12B C 0.47958(19) 0.37047(18) 0.4611(3)
C13B C 0.4687(3) 0.35742(19) 0.4807(3)
H13B H 0.475823 0.347733 0.493252
C14B C 0.4480(2) 0.35825(18) 0.4823(3)
H14B H 0.440633 0.349026 0.495357
C15B C 0.4377(2) 0.37295(19) 0.4642(3)
C16B C 0.4680(2) 0.38477(19) 0.4419(3)
C17B C 0.38318(19) 0.38072(16) 0.4816(3)
C18B C 0.3662(2) 0.37440(18) 0.4979(3)
H18B H 0.366669 0.363103 0.511999
C19B C 0.34848(19) 0.38503(16) 0.4930(3)
H19B H 0.336205 0.380898 0.503219
C20B C 0.34841(17) 0.40140(15) 0.4737(2)
C21B C 0.33009(16) 0.41362(15) 0.4662(2)
C22B C 0.31078(19) 0.40655(18) 0.4764(3)
H22B H 0.309303 0.393932 0.487322
C23B C 0.29397(19) 0.41892(18) 0.4696(3)
H23B H 0.280705 0.414524 0.475830
C24B C 0.29606(16) 0.43741(18) 0.4541(3)
H24C H 0.284619 0.446131 0.450806
C25B C 0.31552(15) 0.44283(13) 0.4435(2)
C26B C 0.31865(14) 0.46153(13) 0.4247(2)
C27B C 0.30284(15) 0.47353(15) 0.4137(2)
H27C H 0.289038 0.470182 0.418618
C28B C 0.30724(14) 0.49026(15) 0.3958(2)
H28B H 0.296727 0.498750 0.387451
C29B C 0.32784(14) 0.49434(13) 0.39012(19)
C30B C 0.36676(13) 0.52848(12) 0.35351(17)
C31B C 0.35884(14) 0.54367(13) 0.33476(19)
H31B H 0.344450 0.544972 0.332106
C32B C 0.37196(14) 0.55696(14) 0.31987(18)
H32B H 0.366723 0.567832 0.307339
C33B C 0.39336(13) 0.55434(12) 0.32333(18)
C34B C 0.40832(15) 0.56709(12) 0.30956(18)
C35B C 0.42917(14) 0.56366(13) 0.31566(18)
H35B H 0.439685 0.571899 0.306772
C36B C 0.43333(13) 0.54706(14) 0.33600(19)
C37B C 0.39981(14) 0.53826(12) 0.34333(19)
C38B C 0.47531(13) 0.51858(16) 0.3786(2)
C39B C 0.49486(15) 0.52650(16) 0.3710(2)
H39B H 0.496691 0.537995 0.357581
C40B C 0.51150(14) 0.51596(16) 0.3850(3)
H40B H 0.525097 0.520559 0.381403
C41B C 0.50819(15) 0.49928(15) 0.4037(2)
C42B C 0.52345(13) 0.48647(19) 0.4188(3)
C43B C 0.51867(15) 0.47012(16) 0.4359(2)
H43B H 0.528957 0.461581 0.444753
C44B C 0.49836(14) 0.46609(16) 0.4402(2)
C45B C 0.48759(13) 0.49252(16) 0.41025(19)
C46B C 0.46060(15) 0.43389(16) 0.4841(2)
C47B C 0.46864(18) 0.41736(16) 0.5016(2)
H47B H 0.482751 0.413866 0.500787
C48B C 0.45515(17) 0.40674(16) 0.5194(2)
H48B H 0.459989 0.395423 0.531403
C49B C 0.43535(16) 0.41155(14) 0.5209(2)
H49B H 0.426076 0.403563 0.533006
C50B C 0.42868(14) 0.42850(13) 0.5042(2)
C1T C 0.42516(17) 0.42703(14) 0.3994(4)
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C2T C 0.42188(16) 0.44807(13) 0.3867(2)
H2T H 0.430307 0.449929 0.367241
C3T C 0.42547(15) 0.46601(16) 0.4087(2)
H3T H 0.440508 0.466228 0.413150
C4T C 0.42016(13) 0.48691(15) 0.3965(2)
H4TA H 0.425656 0.497398 0.411095
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H1T H 0.449814 0.414644 0.413810
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H4T H 0.396549 0.498146 0.379305
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C1_1 C 0.30799(9) 0.46889(9) 0.22766(16)
C2_1 C 0.28883(9) 0.47855(9) 0.21481(16)
C3_1 C 0.29366(14) 0.49882(10) 0.19937(19)
C4_1 C 0.27820(13) 0.46508(13) 0.19090(19)
O1_2 O 0.46646(10) 0.38845(9) 0.32868(15)
C1_2 C 0.47447(13) 0.37176(12) 0.3457(2)
C2_2 C 0.49516(12) 0.36614(15) 0.3328(3)
C3_2 C 0.51026(19) 0.38322(18) 0.3388(3)
C4_2 C 0.5043(2) 0.34730(19) 0.3480(4)
O1_3 O 0.29045(11) 0.40011(11) 0.39603(17)
C1_3 C 0.27309(12) 0.41108(15) 0.3860(3)
C2_3 C 0.25463(16) 0.40057(16) 0.3997(3)
C3_3 C 0.2493(4) 0.4021(4) 0.4343(3)
C4_3 C 0.2535(3) 0.37835(17) 0.3899(4)
O1_4 O 0.50726(10) 0.50526(9) 0.30056(15)
C1_4 C 0.50569(13) 0.52350(11) 0.2830(2)
C2_4 C 0.52635(13) 0.53325(15) 0.2786(2)
C3_4 C 0.5366(2) 0.5373(2) 0.3100(3)
C4_4 C 0.5242(2) 0.55310(16) 0.2606(3)
O1_5 O 0.51179(12) 0.35970(12) 0.47741(18)
C1_5 C 0.53313(12) 0.3617(2) 0.4809(3)
C2_5 C 0.5379(3) 0.3463(3) 0.5063(4)
C3_5 C 0.5603(3) 0.3481(4) 0.5147(6)
C4_5 C 0.5308(5) 0.3569(5) 0.5361(5)
O1_6 O 0.40125(8) 0.58264(8) 0.29117(12)
C1_6 C 0.41523(10) 0.59672(10) 0.27821(18)
C2_6 C 0.40360(11) 0.61320(11) 0.26109(17)
C3_6 C 0.39084(15) 0.62661(15) 0.2825(2)
C4_6 C 0.41831(14) 0.62591(15) 0.2418(2)
O1_7 O 0.54270(12) 0.49411(12) 0.41088(17)
C1_7 C 0.55947(15) 0.48124(17) 0.4174(2)
C2_7 C 0.56752(19) 0.47289(19) 0.3867(2)
C3_7 C 0.5705(3) 0.4866(2) 0.3584(3)
C4_7 C 0.58721(19) 0.4610(2) 0.3906(3)
O1_8 O 0.31983(10) 0.44183(9) 0.54043(13)
C1_8 C 0.31828(12) 0.42423(11) 0.5594(2)
C2_8 C 0.29705(12) 0.42394(15) 0.5732(2)
C3_8 C 0.2946(2) 0.40526(17) 0.5938(3)
C4_8 C 0.28053(17) 0.4242(2) 0.5482(3)
O1_9 O 0.43137(7) 0.56398(7) 0.41256(11)
C1_9 C 0.41572(8) 0.57678(8) 0.40103(17)
C2_9 C 0.42507(9) 0.59539(8) 0.38592(15)
C3_9 C 0.40831(11) 0.60807(12) 0.37104(19)
C4_9 C 0.43697(12) 0.60753(12) 0.41008(17)
O1_10 O 0.45801(8) 0.42799(9) 0.59950(14)
C1_10 C 0.47896(9) 0.42438(13) 0.59395(19)
C2_10 C 0.48620(13) 0.40746(13) 0.6153(2)
C3_10 C 0.50878(13) 0.4042(2) 0.6094(3)
C4_10 C 0.4838(3) 0.4143(3) 0.6491(3)
O1K N 0.5594(2) 0.4343(2) 0.3218(4)
C1K C 0.5612(2) 0.4211(2) 0.3427(4)
C2K C 0.5667(2) 0.4059(2) 0.3665(4)
C1X C 0.33807(11) 0.69642(10) 0.24648(17)
C6X C 0.32086(11) 0.69841(9) 0.22742(17)
C5X C 0.30945(10) 0.68121(13) 0.21937(18)
C4X C 0.31526(12) 0.66202(10) 0.2304(2)
C3X C 0.33247(13) 0.66002(9) 0.24943(19)
C2X C 0.34388(10) 0.67722(12) 0.25748(16)
CL1X Cl 0.35141(5) 0.71799(5) 0.25774(8)
O1W O 0.5579(3) 0.4220(3) 0.4516(5)
O2W O 0.2662(7) 0.4640(7) 0.3514(10)
CL1_21 Cl 0.33950(4) 0.61536(3) 0.34812(4)
CL2_21 Cl 0.31655(3) 0.58034(3) 0.32896(7)
CL3_21 Cl 0.33881(5) 0.60355(4) 0.28344(4)
C1R_21 C 0.32432(4) 0.60498(3) 0.31810(5)
CL1_23 Cl 0.35898(3) 0.58089(3) 0.39874(4)
CL2_23 Cl 0.36195(4) 0.57734(5) 0.46563(4)
CL3_23 Cl 0.32926(3) 0.55773(3) 0.43279(5)
C1R_23 C 0.35514(3) 0.56454(4) 0.43091(4)
CL1_24 Cl 0.28068(4) 0.54565(4) 0.15643(6)
CL2_24 Cl 0.24904(6) 0.55004(7) 0.11059(7)
CL3_24 Cl 0.24937(4) 0.57557(4) 0.16514(7)
C1R_24 C 0.25465(4) 0.55096(4) 0.15095(7)
CL1_25 Cl 0.42236(4) 0.32821(6) 0.32214(9)
CL2_25 Cl 0.38030(5) 0.33797(5) 0.33206(9)
CL3_25 Cl 0.39725(6) 0.30178(5) 0.35914(10)
C1R_25 C 0.40220(5) 0.32733(5) 0.34930(7)
H2TA H 0.428352 0.452832 0.366647
H7TA H 0.434180 0.533121 0.139103
O8T' O 0.4326(3) 0.5667(3) 0.0853(3)
H8T' H 0.440174 0.576374 0.079356
C1T' C 0.4354(2) 0.4308(3) 0.3964(4)
H1TC H 0.438116 0.421235 0.378705
H1TD H 0.448525 0.435625 0.405381
O1T' O 0.4222(2) 0.4218(2) 0.4201(3)
H1T' H 0.428020 0.411597 0.428184
C8T' C 0.4426(3) 0.5557(2) 0.1108(4)
H8TC H 0.444616 0.564710 0.129245
H8TD H 0.456036 0.550394 0.103823

#END
