
###########################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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#
#  This CIF contains data generated directly from one or more entries in
#  the Cambridge Structural Database and will include bibliographic, 
#  chemical, crystal, experimental, refinement, and atomic coordinate data,
#  as available.
#     
#  Copyright  2014  The Cambridge Crystallographic Data Centre
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data_CSD_CIF_WIFMII
_audit_creation_date 2007-09-20
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD WIFMII
_database_code_depnum_ccdc_archive 'CCDC 631916'
_chemical_formula_sum 'C52.5 H61.26 N15 O16.63 S2.25'
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2+y,z
3 -x,y,1/2-z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 -1/2-x,-1/2-y,-z
7 x,-y,-1/2+z
8 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 15.3115(5)
_cell_length_b 30.1491(6)
_cell_length_c 26.6019(7)
_cell_angle_alpha 90
_cell_angle_beta 100.3652(11)
_cell_angle_gamma 90
_cell_formula_units_Z 8
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
S 1.02
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.1284(10) -0.0256(5) 0.3538(5)
N1 N 0.2174(8) -0.0237(4) 0.3738(4)
C2 C 0.2536(9) -0.0649(5) 0.3804(5)
C3 C 0.2142(9) -0.1057(5) 0.3776(6)
H1 H 0.24470 -0.13250 0.38790
C4 C 0.1274(11) -0.1031(5) 0.3584(7)
C5 C 0.0812(10) -0.0639(5) 0.3481(6)
H2 H 0.01850 -0.06370 0.33750
N2 N 0.0898(7) 0.0159(4) 0.3457(5)
H3 H 0.03190 0.01830 0.33650
H4 H 0.12320 0.03980 0.34990
O1 O 0.0747(7) -0.1400(3) 0.3484(5)
C6 C 0.1167(13) -0.1812(5) 0.3606(8)
H5 H 0.07350 -0.20510 0.35170
H6 H 0.14080 -0.18220 0.39730
H7 H 0.16510 -0.18470 0.34130
N3 N 0.3502(7) -0.0599(4) 0.4017(4)
H8 H 0.37140 -0.03290 0.39990
C7 C 0.4087(10) -0.0896(5) 0.4229(5)
O2 O 0.3903(6) -0.1315(3) 0.4265(4)
C8 C 0.4923(10) -0.0745(5) 0.4493(5)
N4 N 0.5106(9) -0.0310(4) 0.4435(4)
C9 C 0.5942(12) -0.0159(6) 0.4705(6)
C10 C 0.6550(12) -0.0419(7) 0.4951(6)
H9 H 0.71140 -0.03000 0.50960
C11 C 0.6393(12) -0.0862(7) 0.5005(6)
C12 C 0.5569(9) -0.1018(6) 0.4766(5)
H10 H 0.54420 -0.13250 0.47900
O3 O 0.6962(7) -0.1117(4) 0.5287(4)
C13 C 0.7821(9) -0.0918(7) 0.5493(6)
H11 H 0.82110 -0.11430 0.56820
H12 H 0.77380 -0.06740 0.57230
H13 H 0.80910 -0.08040 0.52110
C14 C 0.6030(12) 0.0323(6) 0.4608(6)
O4 O 0.6761(8) 0.0495(4) 0.4880(4)
N5 N 0.5418(9) 0.0555(5) 0.4288(5)
H14 H 0.49330 0.04070 0.41600
C15 C 0.5437(14) 0.1002(6) 0.4124(8)
N6 N 0.4953(10) 0.1081(4) 0.3691(6)
C16 C 0.4912(13) 0.1514(6) 0.3542(8)
C17 C 0.5584(13) 0.1852(6) 0.3772(7)
H15 H 0.57180 0.21120 0.35990
C18 C 0.5972(15) 0.1747(7) 0.4247(8)
C19 C 0.5973(13) 0.1327(6) 0.4401(7)
H16 H 0.63510 0.12450 0.47110
O5 O 0.6579(11) 0.2061(5) 0.4509(6)
C20 C 0.7201(18) 0.1942(9) 0.4971(9)
H17 H 0.75210 0.22080 0.51150
H18 H 0.76250 0.17230 0.48870
H19 H 0.68740 0.18160 0.52220
N7 N 0.4452(10) 0.1576(5) 0.3058(6)
H20 H 0.43670 0.13480 0.28490
C21 C 0.4140(13) 0.1958(7) 0.2899(9)
O6 O 0.4365(12) 0.2331(5) 0.3047(8)
C22 C 0.3483(13) 0.1931(6) 0.2375(10)
N8 N 0.3352(11) 0.1535(5) 0.2142(7)
C23 C 0.2748(13) 0.1480(6) 0.1725(8)
C24 C 0.2170(15) 0.1823(7) 0.1491(10)
H21 H 0.16990 0.17810 0.12090
C25 C 0.2393(15) 0.2221(8) 0.1729(12)
C26 C 0.2903(15) 0.2308(6) 0.2166(10)
H22 H 0.29050 0.25860 0.23340
O7 O 0.1929(11) 0.2625(5) 0.1561(9)
C27 C 0.1308(19) 0.2574(8) 0.1093(9)
H23 H 0.10000 0.28560 0.10040
H24 H 0.08730 0.23450 0.11360
H25 H 0.16250 0.24870 0.08200
C28 C 0.2661(15) 0.1022(7) 0.1462(9)
O8 O 0.2090(8) 0.0959(4) 0.1107(5)
N9 N 0.3259(8) 0.0737(5) 0.1686(5)
H26 H 0.36690 0.08450 0.19300
C29 C 0.3326(11) 0.0291(6) 0.1588(6)
N10 N 0.4122(8) 0.0128(4) 0.1755(4)
C30 C 0.4253(12) -0.0306(6) 0.1694(6)
C31 C 0.3591(10) -0.0580(5) 0.1441(5)
H27 H 0.37170 -0.08830 0.13910
C32 C 0.2799(14) -0.0427(7) 0.1272(7)
C33 C 0.2633(11) 0.0037(6) 0.1319(6)
H28 H 0.20780 0.01650 0.11750
O9 O 0.215(1) -0.0701(5) 0.1009(5)
C34 C 0.1276(15) -0.0542(12) 0.0957(15)
H29 H 0.08660 -0.07600 0.07700
H30 H 0.12250 -0.02610 0.07680
H31 H 0.11280 -0.04940 0.12960
N11 N 0.5149(8) -0.0436(4) 0.1893(4)
H32 H 0.55310 -0.02200 0.19840
C35 C 0.5472(10) -0.0855(5) 0.1957(5)
O10 O 0.5039(7) -0.1203(4) 0.1842(4)
C36 C 0.6428(10) -0.0872(5) 0.2249(5)
N12 N 0.6854(8) -0.0488(3) 0.2327(5)
C37 C 0.7738(10) -0.0509(5) 0.2557(6)
C38 C 0.8143(10) -0.0887(5) 0.2682(6)
H33 H 0.87510 -0.08930 0.28390
C39 C 0.7661(12) -0.1278(6) 0.2581(7)
C40 C 0.6832(10) -0.1256(5) 0.2365(5)
H34 H 0.65070 -0.15230 0.22880
O11 O 0.8024(9) -0.1682(4) 0.2729(6)
C41 C 0.8943(15) -0.1682(8) 0.2992(14)
H35 H 0.91080 -0.19820 0.31180
H36 H 0.90130 -0.14750 0.32800
H37 H 0.93290 -0.15910 0.27530
C42 C 0.8213(11) -0.0058(5) 0.2642(6)
O12 O 0.8941(7) -0.0059(3) 0.2902(4)
N13 N 0.7745(7) 0.0282(4) 0.2413(4)
H38 H 0.71920 0.02340 0.22640
C43 C 0.8084(10) 0.0712(5) 0.2397(6)
N14 N 0.7679(7) 0.0937(4) 0.1989(4)
C44 C 0.7896(10) 0.1388(5) 0.1925(6)
C45 C 0.8544(10) 0.1563(5) 0.2294(6)
H39 H 0.87310 0.18600 0.22560
C46 C 0.8946(10) 0.1322(5) 0.2730(6)
C47 C 0.8708(8) 0.0905(5) 0.2743(6)
H40 H 0.89990 0.07280 0.30180
N15 N 0.7448(10) 0.1602(4) 0.1518(5)
H41 H 0.75610 0.18840 0.14680
H42 H 0.70410 0.14620 0.12990
O13 O 0.9523(6) 0.1583(3) 0.3055(4)
C48 C 0.9964(12) 0.1365(6) 0.3502(6)
H43 H 1.03870 0.15690 0.37030
H44 H 1.02840 0.11060 0.34050
H45 H 0.95280 0.12680 0.37070
O14 O 0.6925(18) -0.2524(7) 0.3697(9)
C49 C 0.590(2) -0.1906(10) 0.3953(10)
H46 H 0.63330 -0.18280 0.42590
H47 H 0.54880 -0.21280 0.40420
H48 H 0.55690 -0.16400 0.38200
C50 C 0.5653(19) -0.2226(11) 0.2984(9)
H49 H 0.58550 -0.24600 0.27760
H50 H 0.55230 -0.19570 0.27790
H51 H 0.51140 -0.23250 0.31020
S1 S 0.6454(9) -0.2119(4) 0.3492(5)
O15 O 0.50000 0.0725(5) 0.25000
O16 O 0.3760(7) 0.0331(4) 0.3566(5)
S2 S 0.937(2) 0.0628(9) 0.4788(8)
O17 O 0.969(4) 0.1040(9) 0.5047(16)
C51 C 0.909(3) 0.0277(15) 0.5266(11)
H52 H 0.84960 0.01510 0.51490
H53 H 0.90910 0.04480 0.55790
H54? H 0.95240 0.00360 0.53340
C52 C 1.027(3) 0.0339(17) 0.4627(19)
H55 H 1.05290 0.05130 0.43810
H56? H 1.00640 0.00530 0.44750
H57 H 1.07140 0.02900 0.49350
S3 S 0.082(2) 0.2218(5) 0.5285(11)
C53 C 0.164(4) 0.204(3) 0.495(4)
H58 H 0.20050 0.18100 0.51490
H59 H 0.20120 0.22890 0.48900
H60 H 0.13550 0.19110 0.46200
C54 C -0.011(3) 0.2235(15) 0.4786(18)
H61 H -0.04990 0.24800 0.48440
H62 H -0.04340 0.19550 0.47750
H63 H 0.00930 0.22810 0.44600
O18 O 0.104(3) 0.2692(7) 0.5425(15)
#END
