
#######################################################################
#
#                 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_platon_sqd
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2
_space_group_name_Hall           '-P 1'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a                   22.058(8)
_cell_length_b                   36.936(13)
_cell_length_c                   39.490(12)
_cell_angle_alpha                91.137(15)
_cell_angle_beta                 101.582(3)
_cell_angle_gamma                105.808(8)
_cell_volume                     30231.7
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1_1 C 0.2905(7) 0.9882(4) 1.3673(4)
O2_1 O 0.3006(5) 1.0075(3) 1.3915(3)
O3_1 O 0.3130(5) 0.9592(3) 1.3622(2)
C5_1 C 0.3348(16) 0.9426(7) 1.4240(5)
H5A_1 H 0.3345 0.9661 1.4347
H5B_1 H 0.3585 0.9300 1.4405
H5C_1 H 0.2913 0.9269 1.4162
C6_1 C 0.3739(13) 0.9154(7) 1.3715(7)
H6A_1 H 0.3958 0.9230 1.3530
H6B_1 H 0.3314 0.8992 1.3620
H6C_1 H 0.3976 0.9021 1.3872
C7_1 C 0.4278(12) 0.9947(9) 1.3920(8)
H7A_1 H 0.4179 1.0136 1.4052
H7B_1 H 0.4276 1.0018 1.3688
H7C_1 H 0.4696 0.9924 1.4026
C4_1 C 0.3689(13) 0.9507(7) 1.3911(7)
P43_2 P 0.34181(19) 1.13579(9) 1.15605(10)
O46_2 O 0.3965(5) 1.1614(3) 1.1843(2)
O44_2 O 0.3617(5) 1.1078(2) 1.1353(2)
O41_2 O 0.3048(4) 1.08711(18) 1.20057(19)
O45_2 O 0.3083(5) 1.1616(2) 1.1333(3)
C42_2 C 0.2815(6) 1.1128(2) 1.1796(3)
H42A_2 H 0.2724 1.1315 1.1938
H42B_2 H 0.2419 1.0996 1.1634
C47_2 C 0.3052(11) 1.1712(5) 1.0988(4)
H47A_2 H 0.2604 1.1588 1.0884
H47B_2 H 0.3075 1.1978 1.1013
N1_2 N 0.1849(2) 1.01215(11) 1.25259(12)
C2_2 C 0.1599(2) 1.03571(12) 1.23034(13)
C3_2 C 0.1995(3) 1.06058(12) 1.21262(13)
H3_2 H 0.1827 1.0763 1.1977
C4_2 C 0.2642(3) 1.06190(12) 1.21715(13)
C5_2 C 0.2893(2) 1.03835(11) 1.23940(11)
C6_2 C 0.2497(2) 1.01348(9) 1.25712(10)
C7_2 C 0.2747(3) 0.98992(12) 1.27937(13)
C8_2 C 0.3395(3) 0.99125(16) 1.28390(16)
H8_2 H 0.3563 0.9755 1.2988
C9_2 C 0.3791(2) 1.01612(18) 1.26618(19)
H9_2 H 0.4224 1.0170 1.2692
C10_2 C 0.3540(2) 1.03967(16) 1.24393(17)
H10_2 H 0.3806 1.0563 1.2321
C21_2 C 0.0887(5) 1.0290(2) 1.2225(2)
O22_2 O 0.0655(3) 1.04973(15) 1.20351(17)
C71_2 C 0.2339(5) 0.9688(3) 1.3045(3)
H71A_2 H 0.1886 0.9634 1.2934
H71B_2 H 0.2433 0.9449 1.3081
N72_2 N 0.2438(4) 0.9888(2) 1.3386(3)
H72_2 H 0.2180 1.0021 1.3407
C48_2 C 0.3328(15) 1.1702(8) 1.0720(6)
H48A_2 H 0.3073 1.1772 1.0518
H48B_2 H 0.3356 1.1451 1.0676
H48C_2 H 0.3753 1.1875 1.0770
C49_2 C 0.4649(9) 1.1777(7) 1.1927(9)
H49A_2 H 0.4823 1.1622 1.1794
H49B_2 H 0.4785 1.1732 1.2168
C50_2 C 0.5000(9) 1.2166(6) 1.1894(7)
H50A_2 H 0.5454 1.2201 1.1976
H50B_2 H 0.4859 1.2334 1.2028
H50C_2 H 0.4919 1.2219 1.1654
P43_3 P -0.29372(16) 0.84250(14) 1.26631(10)
O22_3 O 0.0233(3) 0.86012(15) 1.31820(14)
N1_3 N 0.01112(15) 0.93753(10) 1.26893(10)
C2_3 C -0.0099(2) 0.90550(10) 1.28606(10)
C3_3 C -0.0748(2) 0.89197(10) 1.28714(11)
H3_3 H -0.0888 0.8705 1.2986
C4_3 C -0.11853(17) 0.91048(12) 1.27109(11)
C5_3 C -0.09747(15) 0.94251(10) 1.25396(9)
C6_3 C -0.03265(16) 0.95604(8) 1.25288(8)
C7_3 C -0.0116(2) 0.98807(9) 1.23574(10)
C8_3 C -0.0554(3) 1.00658(10) 1.21969(11)
H8_3 H -0.0413 1.0280 1.2082
C9_3 C -0.1202(3) 0.99306(13) 1.22077(12)
H9_3 H -0.1495 1.0054 1.2100
C10_3 C -0.14123(19) 0.96102(14) 1.23791(12)
H10_3 H -0.1846 0.9520 1.2386
N71_3 N 0.0563(3) 1.00015(15) 1.23854(17)
H71_3 H 0.0788 0.9881 1.2516
O41_3 O -0.1846(3) 0.89521(19) 1.27065(15)
O45_3 O -0.3077(4) 0.8037(3) 1.2843(2)
O44_3 O -0.3158(4) 0.8405(4) 1.2284(2)
O46_3 O -0.3194(4) 0.8671(3) 1.2883(2)
C21_3 C 0.0369(4) 0.8840(2) 1.2973(2)
C42_3 C -0.2078(4) 0.8567(3) 1.2810(3)
H42A_3 H -0.1962 0.8563 1.3060
H42B_3 H -0.1889 0.8397 1.2705
C47_3 C -0.3265(13) 0.7648(5) 1.2675(6)
H47A_3 H -0.3347 0.7641 1.2424
H47B_3 H -0.2957 0.7509 1.2761
C48_3 C -0.3862(12) 0.7525(8) 1.2810(7)
H48A_3 H -0.4084 0.7267 1.2726
H48B_3 H -0.4135 0.7682 1.2731
H48C_3 H -0.3755 0.7545 1.3058
C49_3 C -0.3389(17) 0.8998(8) 1.2694(8)
O22_4 O 0.1355(3) 0.97220(17) 1.16435(16)
N72_4 N 0.0873(3) 0.88935(15) 1.28264(16)
H72_4 H 0.0981 0.9088 1.2712
N1_4 N 0.15504(19) 0.90798(13) 1.22855(13)
C2_4 C 0.1700(3) 0.93056(14) 1.20194(13)
C3_4 C 0.2308(3) 0.93778(17) 1.19432(14)
H3_4 H 0.2408 0.9529 1.1765
C4_4 C 0.2767(2) 0.92242(19) 1.21330(17)
C5_4 C 0.26173(18) 0.89985(15) 1.23991(15)
C6_4 C 0.20090(18) 0.89263(11) 1.24753(12)
C7_4 C 0.1859(3) 0.87005(15) 1.27414(14)
C8_4 C 0.2318(3) 0.85470(18) 1.29312(16)
H8_4 H 0.2218 0.8396 1.3109
C9_4 C 0.2926(3) 0.8619(2) 1.28550(19)
H9_4 H 0.3233 0.8516 1.2982
C10_4 C 0.3076(2) 0.8845(2) 1.25889(19)
H10_4 H 0.3483 0.8893 1.2538
C21_4 C 0.1201(5) 0.9465(3) 1.1831(2)
C71_4 C 0.1240(4) 0.8619(2) 1.2860(3)
H71A_4 H 0.0960 0.8385 1.2736
H71B_4 H 0.1331 0.8572 1.3103
C42_4 C 0.3580(6) 0.9539(6) 1.1812(6)
H42A_4 H 0.3535 0.9788 1.1857
H42B_4 H 0.3318 0.9433 1.1586
O41_4 O 0.3396(4) 0.9295(3) 1.2081(3)
P43_4 P 0.4423(3) 0.9558(4) 1.1836(3)
O45_4 O 0.4380(10) 0.9153(6) 1.1672(6)
O46_4 O 0.4562(8) 0.9818(7) 1.1535(5)
O44_4 O 0.4804(7) 0.9686(7) 1.2175(5)
O22_5 O -0.1523(3) 0.80974(16) 1.23183(14)
N1_5 N -0.05370(19) 0.88405(9) 1.19540(9)
C2_5 C -0.1107(2) 0.86059(9) 1.20160(10)
C3_5 C -0.16942(19) 0.86686(12) 1.18693(12)
H3_5 H -0.2076 0.8512 1.1911
C4_5 C -0.17105(17) 0.89660(13) 1.16606(12)
C5_5 C -0.11401(19) 0.92006(10) 1.15987(8)
C6_5 C -0.05533(17) 0.91379(8) 1.17453(7)
C7_5 C 0.00171(19) 0.93725(10) 1.16834(11)
C8_5 C 0.0001(3) 0.96698(10) 1.14747(12)
H8_5 H 0.0383 0.9827 1.1433
C9_5 C -0.0586(3) 0.97326(10) 1.13280(11)
H9_5 H -0.0597 0.9932 1.1188
C10_5 C -0.1156(3) 0.94980(12) 1.13900(10)
H10_5 H -0.1549 0.9540 1.1292
N71_5 N 0.0581(3) 0.92994(15) 1.18626(16)
H71_5 H 0.0533 0.9131 1.2010
O41_5 O -0.2292(4) 0.9022(2) 1.15009(18)
C21_5 C -0.1043(5) 0.8275(2) 1.22009(18)
P43_5 P -0.3549(3) 0.8857(3) 1.1257(3)
C42_5 C -0.2892(5) 0.8749(4) 1.1527(3)
H42A_5 H -0.2942 0.8752 1.1765
H42B_5 H -0.2881 0.8498 1.1457
O44_5 O -0.4160(5) 0.8618(4) 1.1323(4)
O46_5 O -0.3430(8) 0.8829(9) 1.0883(4)
O45_5 O -0.3431(10) 0.9274(5) 1.1332(8)
N72_6 N -0.0517(3) 0.81790(15) 1.22358(14)
H72_6 H -0.0173 0.8333 1.2195
N1_6 N 0.0544(2) 0.80575(11) 1.19921(11)
C2_6 C 0.1038(3) 0.81751(13) 1.18139(11)
C3_6 C 0.1608(3) 0.80763(17) 1.19167(15)
H3_6 H 0.1939 0.8155 1.1797
C4_6 C 0.1685(2) 0.78600(18) 1.21977(16)
C5_6 C 0.1191(2) 0.77425(12) 1.23759(12)
C6_6 C 0.0621(2) 0.78412(9) 1.22732(10)
C7_6 C 0.0127(2) 0.77237(13) 1.24514(13)
C8_6 C 0.0204(3) 0.75073(14) 1.27324(13)
H8_6 H -0.0126 0.7429 1.2852
C9_6 C 0.0774(4) 0.74086(15) 1.28352(13)
H9_6 H 0.0826 0.7264 1.3023
C10_6 C 0.1268(3) 0.75261(17) 1.26570(14)
H10_6 H 0.1650 0.7460 1.2726
P43_6 P 0.3294(5) 0.7589(4) 1.2325(3)
O22_6 O 0.1463(3) 0.8606(2) 1.14360(16)
C71_6 C -0.0512(4) 0.7800(2) 1.2347(2)
H71A_6 H -0.0771 0.7616 1.2159
H71B_6 H -0.0724 0.7756 1.2541
C21_6 C 0.0964(5) 0.8435(3) 1.1538(2)
O41_6 O 0.2206(5) 0.7728(3) 1.2305(3)
C42_6 C 0.2748(8) 0.7861(6) 1.2135(5)
H42A_6 H 0.2947 0.8130 1.2188
H42B_6 H 0.2613 0.7807 1.1886
O46_6 O 0.3885(7) 0.7750(7) 1.2175(5)
O45_6 O 0.3455(9) 0.7725(8) 1.2724(4)
O44_6 O 0.3027(11) 0.7172(6) 1.2227(7)
C49_6 C 0.4456(11) 0.7592(12) 1.2248(10)
P43_7 P -0.2341(4) 0.92459(14) 0.99702(12)
N1_7 N -0.0900(2) 0.83724(9) 1.12028(9)
C2_7 C -0.1561(2) 0.83219(11) 1.11076(11)
C3_7 C -0.18036(18) 0.85438(13) 1.08661(12)
H3_7 H -0.2246 0.8510 1.0802
C4_7 C -0.1385(2) 0.88163(12) 1.07197(10)
C5_7 C -0.0723(2) 0.88669(8) 1.08149(8)
C6_7 C -0.04812(18) 0.86449(8) 1.10565(7)
C7_7 C 0.01800(18) 0.86955(12) 1.11517(11)
C8_7 C 0.0599(2) 0.89680(14) 1.10054(13)
H8_7 H 0.1041 0.9002 1.1069
C9_7 C 0.0357(3) 0.91899(12) 1.07638(13)
H9_7 H 0.0637 0.9372 1.0666
C10_7 C -0.0304(3) 0.91394(10) 1.06686(10)
H10_7 H -0.0466 0.9288 1.0507
O41_7 O -0.1598(4) 0.90322(17) 1.04712(16)
O22_7 O -0.2559(3) 0.79697(17) 1.12104(15)
N71_7 N 0.0373(3) 0.84763(17) 1.14220(16)
H71_7 H 0.0076 0.8356 1.1523
O46_7 O -0.2118(9) 0.9655(3) 1.0144(4)
C21_7 C -0.1976(5) 0.8001(2) 1.1251(2)
O45_7 O -0.3093(7) 0.9160(4) 0.9871(3)
O44_7 O -0.2045(6) 0.9159(3) 0.9691(2)
C42_7 C -0.2276(7) 0.8962(3) 1.0340(3)
H42A_7 H -0.2480 0.9037 1.0514
H42B_7 H -0.2477 0.8696 1.0268
C49_7 C -0.1457(12) 0.9882(6) 1.0122(7)
H49A_7 H -0.1207 0.9962 1.0356
H49B_7 H -0.1253 0.9719 1.0018
C47_7 C -0.3450(15) 0.9263(9) 0.9531(6)
C50_7 C -0.142(2) 1.0221(7) 0.9921(7)
H50A_7 H -0.0981 1.0351 0.9927
H50B_7 H -0.1621 1.0385 1.0022
H50C_7 H -0.1649 1.0144 0.9685
O22_8 O 0.0715(4) 0.7537(2) 1.11894(18)
N1_8 N -0.0791(3) 0.73152(11) 1.14272(10)
C2_8 C -0.0184(3) 0.72899(14) 1.14019(13)
C3_8 C 0.0107(3) 0.70620(16) 1.16143(16)
H3_8 H 0.0513 0.7045 1.1597
C4_8 C -0.0208(3) 0.68594(14) 1.18521(14)
C5_8 C -0.0815(3) 0.68847(10) 1.18774(10)
C6_8 C -0.1107(2) 0.71126(9) 1.16650(8)
C7_8 C -0.1714(2) 0.71380(14) 1.16903(12)
C8_8 C -0.2029(3) 0.69353(17) 1.19280(14)
H8_8 H -0.2435 0.6952 1.1945
C9_8 C -0.1738(4) 0.67074(16) 1.21405(13)
H9_8 H -0.1949 0.6572 1.2300
C10_8 C -0.1131(4) 0.66821(13) 1.21151(12)
H10_8 H -0.0936 0.6530 1.2257
O41_8 O 0.0087(7) 0.6647(3) 1.2075(3)
C71_8 C -0.2073(4) 0.7405(2) 1.1496(2)
H71A_8 H -0.2356 0.7267 1.1286
H71B_8 H -0.2344 0.7467 1.1641
C21_8 C 0.0115(6) 0.7518(3) 1.1159(3)
C42_8 C 0.0696(11) 0.6618(4) 1.2043(5)
H42A_8 H 0.1011 0.6863 1.2106
H42B_8 H 0.0681 0.6546 1.1803
P43_8 P 0.0947(6) 0.6278(3) 1.2313(2)
O45_8 O 0.1244(13) 0.6471(5) 1.2684(4)
O44_8 O 0.0378(10) 0.5934(5) 1.2275(6)
N72_8 N -0.1685(3) 0.77519(17) 1.14030(15)
H72_8 H -0.1272 0.7800 1.1444
O46_8 O 0.1523(11) 0.6184(5) 1.2177(5)
O22_9 O -0.2594(3) 0.80272(17) 1.00738(14)
O41_9 O -0.0430(4) 0.8692(2) 0.97649(17)
P43_9 P -0.0460(6) 0.92663(15) 0.93701(17)
C42_9 C -0.0888(9) 0.8849(3) 0.9541(3)
H42A_9 H -0.1178 0.8911 0.9672
H42B_9 H -0.1142 0.8664 0.9352
O45_9 O -0.0973(9) 0.9373(3) 0.9085(3)
O46_9 O -0.0067(9) 0.9073(5) 0.9168(4)
C49_9 C 0.0427(13) 0.9262(9) 0.8988(7)
H49A_9 H 0.0607 0.9524 0.9077
H49B_9 H 0.0246 0.9252 0.8742
O44_9 O -0.0143(13) 0.9560(4) 0.9637(5)
N1_9 N -0.10664(19) 0.79176(10) 1.04566(9)
C2_9 C -0.15175(19) 0.80483(12) 1.02324(11)
C3_9 C -0.1320(2) 0.83055(13) 0.99966(11)
H3_9 H -0.1621 0.8393 0.9847
C4_9 C -0.0671(3) 0.84320(12) 0.99851(10)
C5_9 C -0.0219(2) 0.83014(10) 1.02094(9)
C6_9 C -0.04174(18) 0.80442(9) 1.04452(8)
C7_9 C 0.0034(2) 0.79135(14) 1.06695(11)
C8_9 C 0.0683(2) 0.80400(18) 1.06580(14)
H8_9 H 0.0984 0.7953 1.0808
C9_9 C 0.08806(19) 0.82972(18) 1.04222(16)
H9_9 H 0.1315 0.8382 1.0415
C10_9 C 0.0429(2) 0.84279(15) 1.01980(13)
H10_9 H 0.0562 0.8600 1.0040
N71_9 N -0.0200(3) 0.7683(2) 1.09234(17)
H71_9 H -0.0603 0.7646 1.0923
C21_9 C -0.2191(4) 0.7873(2) 1.0236(2)
C47_9 C -0.1186(15) 0.9680(6) 0.8974(7)
H47A_9 H -0.1147 0.9694 0.8734
H47B_9 H -0.0862 0.9899 0.9100
C48_9 C -0.1805(15) 0.9754(11) 0.8979(8)
H48A_9 H -0.1807 0.9993 0.8889
H48B_9 H -0.1866 0.9758 0.9213
H48C_9 H -0.2149 0.9558 0.8838
C50_9 C 0.0930(15) 0.9063(8) 0.9049(9)
H50A_9 H 0.1266 0.9180 0.8932
H50B_9 H 0.0745 0.8804 0.8962
H50C_9 H 0.1107 0.9077 0.9293
O22_10 O -0.0856(3) 0.65145(14) 1.08472(13)
O41_10 O -0.2832(3) 0.61205(16) 1.13758(16)
N1_10 N -0.22371(16) 0.68531(10) 1.06422(9)
C2_10 C -0.18494(16) 0.66308(12) 1.07855(10)
C3_10 C -0.20517(19) 0.63723(11) 1.10194(11)
H3_10 H -0.1792 0.6224 1.1115
C4_10 C -0.2642(2) 0.63359(11) 1.11099(10)
C5_10 C -0.30292(15) 0.65582(9) 1.09665(8)
C6_10 C -0.28270(15) 0.68167(9) 1.07326(7)
C7_10 C -0.3215(2) 0.70390(12) 1.05892(11)
C8_10 C -0.3805(2) 0.70027(15) 1.06797(13)
H8_10 H -0.4064 0.7151 1.0584
C9_10 C -0.40068(17) 0.67441(16) 1.09135(13)
H9_10 H -0.4401 0.6720 1.0974
C10_10 C -0.36191(17) 0.65219(14) 1.10569(12)
H10_10 H -0.3754 0.6349 1.1213
C21_10 C -0.1238(4) 0.6668(2) 1.06926(18)
C71_10 C -0.3004(4) 0.7362(3) 1.0348(3)
H71A_10 H -0.3128 0.7251 1.0111
H71B_10 H -0.3255 0.7539 1.0363
N72_10 N -0.2346(3) 0.75729(17) 1.04079(14)
H72_10 H -0.2057 0.7506 1.0553
P43_10 P -0.31264(19) 0.53885(9) 1.13497(9)
O45_10 O -0.3609(4) 0.5373(2) 1.15818(18)
O44_10 O -0.3397(5) 0.5352(3) 1.09752(19)
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C42_10 C -0.2523(4) 0.5828(2) 1.1491(3)
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C49_10 C -0.2651(9) 0.4909(5) 1.1737(4)
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H49B_10 H -0.2856 0.4981 1.1913
C48_10 C -0.4386(8) 0.4791(4) 1.1627(5)
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C47_10 C -0.4313(6) 0.5170(4) 1.1486(4)
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H47B_10 H -0.4559 0.5308 1.1586
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C3_11 C -0.06359(18) 0.76650(10) 0.94545(8)
H3_11 H -0.0657 0.7815 0.9268
C4_11 C -0.00593(16) 0.75888(10) 0.95988(8)
C5_11 C -0.00276(12) 0.73652(8) 0.98772(7)
C6_11 C -0.05725(13) 0.72178(7) 1.00113(6)
C7_11 C -0.05409(17) 0.69942(10) 1.02896(8)
C8_11 C 0.0036(2) 0.69180(12) 1.04339(9)
H8_11 H 0.0057 0.6768 1.0620
C9_11 C 0.05807(17) 0.70654(13) 1.02999(10)
H9_11 H 0.0967 0.7014 1.0396
C10_11 C 0.05491(13) 0.72890(12) 1.00215(10)
H10_11 H 0.0914 0.7388 0.9932
C42_11 C 0.0457(3) 0.7908(2) 0.9159(2)
H42A_11 H 0.0358 0.8146 0.9186
H42B_11 H 0.0128 0.7747 0.8976
C21_11 C -0.1834(4) 0.7530(2) 0.94301(18)
P43_11 P 0.12462(11) 0.79834(8) 0.90633(7)
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O46_11 O 0.1708(3) 0.8279(2) 0.93633(18)
O44_11 O 0.1444(3) 0.7647(2) 0.9037(2)
C47_11 C 0.1752(5) 0.8342(4) 0.8583(3)
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H47B_11 H 0.1777 0.8591 0.8504
N71_11 N -0.1109(3) 0.68948(16) 1.04230(14)
H71_11 H -0.1414 0.6986 1.0325
C49_11 C 0.2029(7) 0.8175(6) 0.9690(4)
H49A_11 H 0.2312 0.8026 0.9650
H49B_11 H 0.1714 0.8029 0.9811
C48_11 C 0.1691(8) 0.8070(4) 0.8284(4)
H48A_11 H 0.2060 0.8152 0.8182
H48B_11 H 0.1306 0.8059 0.8115
H48C_11 H 0.1667 0.7824 0.8365
C50_11 C 0.2410(15) 0.8540(8) 0.9897(6)
H50A_11 H 0.2625 0.8487 1.0119
H50B_11 H 0.2125 0.8687 0.9928
H50C_11 H 0.2725 0.8678 0.9776
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C3_12 C -0.3422(2) 0.60693(13) 1.00389(12)
H3_12 H -0.3397 0.5863 1.0166
C4_12 C -0.3966(2) 0.61983(14) 1.00007(12)
C5_12 C -0.40032(15) 0.65071(13) 0.98106(9)
C6_12 C -0.34963(15) 0.66870(12) 0.96586(8)
C7_12 C -0.3534(2) 0.69958(14) 0.94685(11)
C8_12 C -0.4078(3) 0.71248(16) 0.94303(13)
H8_12 H -0.4103 0.7331 0.9303
C9_12 C -0.4585(2) 0.69449(18) 0.95822(15)
H9_12 H -0.4949 0.7031 0.9557
C10_12 C -0.45473(17) 0.66361(17) 0.97724(14)
H10_12 H -0.4886 0.6516 0.9874
C21_12 C -0.2342(4) 0.6138(3) 0.9934(2)
C71_12 C -0.2979(4) 0.7230(3) 0.9311(2)
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H71B_12 H -0.3055 0.7472 0.9264
C42_12 C -0.4432(6) 0.5712(4) 1.0365(3)
H42A_12 H -0.4081 0.5798 1.0567
H42B_12 H -0.4341 0.5517 1.0232
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O46_12 O -0.5137(5) 0.5137(3) 1.0694(2)
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C49_12 C -0.5253(9) 0.4738(4) 1.0501(3)
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H49B_12 H -0.5199 0.4764 1.0264
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C50_12 C -0.4754(11) 0.4569(5) 1.0705(5)
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H50B_12 H -0.4813 0.4546 1.0938
H50C_12 H -0.4330 0.4730 1.0706
C47_12 C -0.5503(11) 0.6098(6) 1.0529(6)
H47A_12 H -0.5207 0.6335 1.0638
H47B_12 H -0.5412 0.6066 1.0302
C48_12 C -0.6154(16) 0.6150(13) 1.0470(12)
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H48B_12 H -0.6258 0.6195 1.0688
H48C_12 H -0.6462 0.5927 1.0347
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O41_13 O 0.0665(3) 0.65458(15) 0.93601(15)
C42_13 C 0.1060(5) 0.6748(3) 0.9136(3)
H42A_13 H 0.1073 0.7013 0.9146
H42B_13 H 0.0897 0.6642 0.8898
O46_13 O 0.2128(7) 0.6979(5) 0.9636(4)
O45_13 O 0.2228(6) 0.6849(5) 0.9020(4)
C47_13 C 0.2565(12) 0.7245(7) 0.9028(7)
H47A_13 H 0.2999 0.7297 0.9168
H47B_13 H 0.2340 0.7397 0.9128
O22_13 O -0.0813(2) 0.72132(12) 0.86207(12)
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C3_13 C -0.02163(18) 0.67877(10) 0.90842(9)
H3_13 H 0.0027 0.6919 0.8935
C4_13 C 0.00431(15) 0.65685(11) 0.93220(10)
C5_13 C -0.03209(14) 0.63722(8) 0.95444(8)
C6_13 C -0.09443(13) 0.63952(8) 0.95288(7)
C7_13 C -0.13084(17) 0.61989(11) 0.97511(10)
C8_13 C -0.1049(2) 0.59797(12) 0.99890(10)
H8_13 H -0.1293 0.5848 1.0138
C9_13 C -0.0426(2) 0.59568(13) 1.00045(11)
H9_13 H -0.0252 0.5810 1.0164
C10_13 C -0.00615(19) 0.61530(12) 0.97822(11)
H10_13 H 0.0356 0.6138 0.9793
C21_13 C -0.1143(4) 0.70014(18) 0.87913(17)
N71_13 N -0.1902(3) 0.62818(17) 0.97415(15)
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C48_13 C 0.2589(16) 0.7337(11) 0.8660(8)
H48A_13 H 0.2812 0.7599 0.8658
H48B_13 H 0.2158 0.7286 0.8524
H48C_13 H 0.2813 0.7185 0.8564
C49_13 C 0.2092(11) 0.6950(8) 0.9984(6)
H49A_13 H 0.2185 0.6718 1.0054
H49B_13 H 0.1650 0.6926 0.9999
O44_13 O 0.1877(6) 0.6321(4) 0.9372(4)
C50_13 C 0.2517(14) 0.7261(9) 1.0238(7)
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H50B_13 H 0.2407 0.7491 1.0185
H50C_13 H 0.2958 0.7292 1.0226
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O45_14 O -0.5907(6) 0.6865(3) 0.8911(3)
C49_14 C -0.7077(7) 0.6138(6) 0.9003(6)
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H49B_14 H -0.7072 0.6347 0.9158
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C3_14 C -0.41644(19) 0.62161(11) 0.87782(13)
H3_14 H -0.4467 0.6031 0.8860
C4_14 C -0.43242(15) 0.65320(12) 0.86461(13)
C5_14 C -0.38712(14) 0.68092(9) 0.85245(9)
C6_14 C -0.32585(13) 0.67705(8) 0.85350(8)
C7_14 C -0.28055(17) 0.70477(10) 0.84134(11)
C8_14 C -0.2965(2) 0.73636(10) 0.82813(12)
H8_14 H -0.2662 0.7549 0.8200
C9_14 C -0.3578(3) 0.74023(10) 0.82708(12)
H9_14 H -0.3685 0.7614 0.8182
C10_14 C -0.4031(2) 0.71251(11) 0.83924(12)
H10_14 H -0.4441 0.7151 0.8385
C42_14 C -0.5366(4) 0.6314(3) 0.8781(3)
H42A_14 H -0.5188 0.6327 0.9028
H42B_14 H -0.5447 0.6058 0.8684
C21_14 C -0.3310(4) 0.58869(18) 0.8971(2)
N72_14 N -0.1786(3) 0.69224(15) 0.87328(12)
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C47_14 C -0.5759(14) 0.7212(6) 0.8705(7)
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H47B_14 H -0.6165 0.7252 0.8591
C48_14 C -0.5355(14) 0.7566(6) 0.8902(8)
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H48B_14 H -0.4942 0.7536 0.9009
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C50_14 C -0.7274(12) 0.5767(6) 0.9167(9)
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O46_15 O 0.0987(5) 0.4882(3) 0.9059(3)
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C47_15 C -0.0127(11) 0.4065(4) 0.9054(5)
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H47B_15 H -0.0376 0.3976 0.9228
C50_15 C 0.1770(8) 0.4560(5) 0.9179(5)
H50A_15 H 0.2167 0.4550 0.9326
H50B_15 H 0.1827 0.4588 0.8945
H50C_15 H 0.1438 0.4332 0.9186
C49_15 C 0.1591(8) 0.4871(6) 0.9295(6)
H49A_15 H 0.1927 0.5103 0.9293
H49B_15 H 0.1526 0.4844 0.9530
C48_15 C -0.0334(12) 0.3774(6) 0.8776(6)
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C3_15 C -0.06897(16) 0.56737(11) 0.87392(11)
H3_15 H -0.0310 0.5690 0.8664
C4_15 C -0.08571(17) 0.54336(11) 0.89929(10)
C5_15 C -0.14243(16) 0.54096(8) 0.91049(7)
C6_15 C -0.18242(14) 0.56258(7) 0.89631(7)
C7_15 C -0.23914(16) 0.56018(10) 0.90751(10)
C8_15 C -0.2559(2) 0.53617(12) 0.93288(11)
H8_15 H -0.2938 0.5346 0.9404
C9_15 C -0.2159(2) 0.51456(11) 0.94706(10)
H9_15 H -0.2271 0.4985 0.9640
C10_15 C -0.1592(2) 0.51695(10) 0.93586(10)
H10_15 H -0.1324 0.5025 0.9454
N71_15 N -0.2735(3) 0.58487(15) 0.89284(15)
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O46_16 O -0.5761(3) 0.68219(18) 0.73557(17)
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C3_16 C -0.38821(15) 0.62174(12) 0.76934(11)
H3_16 H -0.4314 0.6146 0.7708
C4_16 C -0.36305(15) 0.65507(11) 0.75488(11)
C5_16 C -0.29853(15) 0.66575(8) 0.75274(7)
C6_16 C -0.25917(14) 0.64311(7) 0.76506(6)
C7_16 C -0.19464(15) 0.65379(11) 0.76292(10)
C8_16 C -0.16948(17) 0.68711(12) 0.74846(11)
H8_16 H -0.1263 0.6943 0.7470
C9_16 C -0.2088(2) 0.70976(10) 0.73613(11)
H9_16 H -0.1920 0.7321 0.7265
C10_16 C -0.2734(2) 0.69907(9) 0.73827(10)
H10_16 H -0.2997 0.7142 0.7300
C21_16 C -0.3685(4) 0.5669(2) 0.8023(2)
C42_16 C -0.4687(4) 0.6672(2) 0.7466(2)
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H42B_16 H -0.4923 0.6440 0.7323
C47_16 C -0.5112(8) 0.7422(3) 0.6803(3)
H47A_16 H -0.5056 0.7412 0.6566
H47B_16 H -0.4762 0.7626 0.6934
C49_16 C -0.5961(6) 0.6798(4) 0.7681(3)
H49A_16 H -0.5605 0.6936 0.7866
H49B_16 H -0.6090 0.6536 0.7735
C50_16 C -0.6511(10) 0.6962(6) 0.7656(6)
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C48_16 C -0.5749(11) 0.7503(6) 0.6807(5)
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H48B_16 H -0.5804 0.7517 0.7041
H48C_16 H -0.6097 0.7305 0.6672
C71_16 C -0.1514(4) 0.6282(2) 0.77443(19)
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H71B_16 H -0.1077 0.6409 0.7725
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C3_17 C -0.1863(2) 0.46301(14) 0.84232(15)
H3_17 H -0.1530 0.4517 0.8449
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C5_17 C -0.28585(18) 0.46725(9) 0.85602(9)
C6_17 C -0.28615(16) 0.49671(8) 0.83468(8)
C7_17 C -0.33605(19) 0.51356(10) 0.83086(11)
C8_17 C -0.38566(19) 0.50096(13) 0.84838(13)
H8_17 H -0.4191 0.5122 0.8458
C9_17 C -0.3854(2) 0.47150(13) 0.86972(13)
H9_17 H -0.4186 0.4631 0.8814
C10_17 C -0.3355(2) 0.45465(12) 0.87354(12)
H10_17 H -0.3353 0.4349 0.8878
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H71_17 H -0.2950 0.5501 0.8019
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C42_17 C -0.1850(7) 0.4012(4) 0.8834(5)
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H42B_17 H -0.1819 0.3919 0.8608
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O44_17 O -0.1577(6) 0.3432(3) 0.9130(5)
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C47_17 C -0.168(2) 0.4117(8) 0.9650(8)
C21_17 C -0.1378(6) 0.5075(3) 0.8007(3)
O22_17 O -0.0884(4) 0.4984(2) 0.8078(3)
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H2B_18 H -0.0600 0.5437 0.7694
C3_18 C -0.1115(7) 0.5098(3) 0.7271(3)
C4_18 C -0.1395(9) 0.5169(4) 0.6941(4)
H4_18 H -0.1488 0.5398 0.6904
C5_18 C -0.1536(11) 0.4898(6) 0.6665(3)
H5_18 H -0.1723 0.4946 0.6444
C6_18 C -0.1397(11) 0.4556(5) 0.6720(4)
H6_18 H -0.1492 0.4375 0.6536
C7_18 C -0.1118(11) 0.4485(4) 0.7051(5)
H7_18 H -0.1025 0.4256 0.7087
C8_18 C -0.0977(9) 0.4755(4) 0.7326(3)
H8_18 H -0.0790 0.4708 0.7547
C50_17 C -0.3363(19) 0.2757(9) 0.8814(14)
C1_19 C 0.8204(8) 0.4177(4) 0.2180(5)
O2_19 O 0.8573(6) 0.4429(3) 0.2358(3)
O3_19 O 0.8247(4) 0.4066(3) 0.1860(3)
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C6_19 C 0.9218(8) 0.3914(5) 0.2129(4)
H6A_19 H 0.8943 0.3664 0.2134
H6B_19 H 0.9275 0.4055 0.2345
H6C_19 H 0.9629 0.3899 0.2095
C5_19 C 0.9190(7) 0.4454(5) 0.1768(4)
H5A_19 H 0.9244 0.4627 0.1964
H5B_19 H 0.8917 0.4518 0.1571
H5C_19 H 0.9603 0.4468 0.1717
C7_19 C 0.8831(9) 0.3822(6) 0.1521(4)
H7A_19 H 0.8628 0.3570 0.1571
H7B_19 H 0.9246 0.3834 0.1474
H7C_19 H 0.8567 0.3891 0.1323
P43_20 P 0.5982(2) 0.30623(14) 0.42165(10)
O22_20 O 0.5008(4) 0.42222(16) 0.30397(17)
O41_20 O 0.6452(3) 0.34746(18) 0.37484(18)
O45_20 O 0.5360(5) 0.3037(3) 0.4361(3)
O46_20 O 0.5972(6) 0.2699(3) 0.4072(3)
C21_20 C 0.5539(6) 0.4327(2) 0.2978(2)
O44_20 O 0.6566(5) 0.3261(4) 0.4487(3)
C42_20 C 0.5902(5) 0.3404(3) 0.3901(3)
H42A_20 H 0.5509 0.3306 0.3726
H42B_20 H 0.5883 0.3636 0.4014
N1_20 N 0.6503(4) 0.41743(15) 0.29215(16)
C2_20 C 0.6001(3) 0.41266(14) 0.30959(16)
C3_20 C 0.5965(3) 0.38898(15) 0.33648(15)
H3_20 H 0.5630 0.3858 0.3481
C4_20 C 0.6431(3) 0.37003(15) 0.34593(14)
C5_20 C 0.6933(3) 0.37479(14) 0.32853(18)
C6_20 C 0.6969(3) 0.39848(14) 0.30162(18)
C7_20 C 0.7471(4) 0.4032(2) 0.2843(3)
C8_20 C 0.7936(5) 0.3843(3) 0.2938(3)
H8_20 H 0.8272 0.3875 0.2821
C9_20 C 0.7900(4) 0.3606(3) 0.3206(3)
H9_20 H 0.8211 0.3479 0.3269
C10_20 C 0.7398(3) 0.3558(2) 0.3380(3)
H10_20 H 0.7374 0.3400 0.3560
N72_20 N 0.7487(6) 0.4097(3) 0.2143(4)
H72_20 H 0.7191 0.3981 0.1968
C71_20 C 0.7391(11) 0.4267(4) 0.2488(5)
H71A_20 H 0.6962 0.4302 0.2443
H71B_20 H 0.7695 0.4516 0.2542
C47_20 C 0.5082(9) 0.2786(6) 0.4600(5)
H47A_20 H 0.4618 0.2710 0.4515
H47B_20 H 0.5225 0.2561 0.4588
C48_20 C 0.5203(10) 0.2911(8) 0.4950(5)
H48A_20 H 0.4997 0.2710 0.5075
H48B_20 H 0.5034 0.3122 0.4972
H48C_20 H 0.5659 0.2986 0.5043
P43_21 P 0.57185(19) 0.67352(8) 0.19583(8)
N1_21 N 0.6515(2) 0.52288(11) 0.25745(11)
C2_21 C 0.6916(2) 0.55353(13) 0.24547(12)
C3_21 C 0.6668(2) 0.58167(11) 0.23057(12)
H3_21 H 0.6936 0.6022 0.2226
C4_21 C 0.6019(2) 0.57917(9) 0.22760(11)
C5_21 C 0.5618(2) 0.54851(9) 0.23956(8)
C6_21 C 0.5865(2) 0.52038(8) 0.25448(7)
C7_21 C 0.5465(3) 0.48971(9) 0.26647(11)
C8_21 C 0.4815(2) 0.48718(13) 0.26350(12)
H8_21 H 0.4547 0.4667 0.2715
C9_21 C 0.4567(2) 0.51534(16) 0.24857(13)
H9_21 H 0.4133 0.5137 0.2466
C10_21 C 0.4968(2) 0.54599(13) 0.23657(12)
H10_21 H 0.4802 0.5648 0.2266
C49_21 C 0.5949(13) 0.7398(5) 0.1770(6)
H49A_21 H 0.5485 0.7307 0.1690
H49B_21 H 0.6037 0.7551 0.1986
O46_21 O 0.6201(5) 0.7070(2) 0.1841(2)
O41_21 O 0.5783(3) 0.60713(16) 0.21372(14)
O22_21 O 0.7968(3) 0.58142(18) 0.23921(17)
O45_21 O 0.5294(4) 0.6569(2) 0.1603(2)
C42_21 C 0.6205(5) 0.6428(2) 0.2072(2)
H42A_21 H 0.6412 0.6391 0.1885
H42B_21 H 0.6536 0.6533 0.2278
O44_21 O 0.5450(5) 0.6815(2) 0.2240(2)
C21_21 C 0.7610(6) 0.5565(3) 0.2548(2)
N71_21 N 0.5780(4) 0.46330(16) 0.27940(16)
H71_21 H 0.6160 0.4661 0.2757
C47_21 C 0.4669(6) 0.6324(5) 0.1601(5)
H47A_21 H 0.4605 0.6303 0.1836
H47B_21 H 0.4630 0.6075 0.1501
C50_21 C 0.6195(13) 0.7621(5) 0.1532(7)
H50A_21 H 0.5953 0.7799 0.1473
H50B_21 H 0.6167 0.7467 0.1327
H50C_21 H 0.6638 0.7753 0.1627
C48_21 C 0.4174(10) 0.6481(5) 0.1392(8)
H48A_21 H 0.3752 0.6319 0.1392
H48B_21 H 0.4235 0.6498 0.1159
H48C_21 H 0.4215 0.6728 0.1492
N72_22 N 0.7845(5) 0.5364(2) 0.2768(2)
H72_22 H 0.7582 0.5175 0.2833
O22_22 O 0.6686(4) 0.46488(17) 0.38970(19)
C21_22 C 0.6977(6) 0.4856(3) 0.3718(3)
C71_22 C 0.8515(8) 0.5435(5) 0.2910(3)
H71A_22 H 0.8656 0.5666 0.3061
H71B_22 H 0.8742 0.5480 0.2722
C42_22 C 0.8842(13) 0.4281(8) 0.4362(6)
H42A_22 H 0.8460 0.4159 0.4447
H42B_22 H 0.8959 0.4547 0.4435
P43_22 P 0.9508(4) 0.4089(2) 0.4580(2)
O46_22 O 0.9400(6) 0.3752(4) 0.4288(3)
O41_22 O 0.8668(10) 0.4241(6) 0.3986(4)
O45_22 O 0.9052(9) 0.3770(5) 0.4772(4)
N1_22 N 0.7861(3) 0.49982(19) 0.34250(15)
C2_22 C 0.7570(3) 0.4805(2) 0.36754(17)
C3_22 C 0.7844(5) 0.4554(3) 0.3863(2)
H3_22 H 0.7649 0.4425 0.4031
C4_22 C 0.8410(5) 0.4495(3) 0.3800(2)
C5_22 C 0.8701(4) 0.4688(3) 0.3550(2)
C6_22 C 0.8427(3) 0.4940(2) 0.33623(15)
C7_22 C 0.8718(5) 0.5133(3) 0.3112(2)
C8_22 C 0.9283(5) 0.5074(4) 0.3049(3)
H8_22 H 0.9478 0.5203 0.2882
C9_22 C 0.9557(6) 0.4823(4) 0.3237(4)
H9_22 H 0.9936 0.4783 0.3195
C10_22 C 0.9266(6) 0.4630(4) 0.3487(3)
H10_22 H 0.9450 0.4461 0.3613
C49_22 C 0.8650(5) 0.3567(2) 0.4273(2)
H49A_22 H 0.8588 0.3427 0.4475
H49B_22 H 0.8426 0.3760 0.4265
C50_22 C 0.8401(8) 0.3303(4) 0.3943(4)
H50A_22 H 0.7950 0.3180 0.3920
H50B_22 H 0.8633 0.3116 0.3954
H50C_22 H 0.8465 0.3445 0.3746
C47_22 C 0.9408(14) 0.3545(9) 0.4985(6)
H47A_22 H 0.9845 0.3699 0.5081
H47B_22 H 0.9431 0.3334 0.4843
O44_22 O 1.0111(11) 0.4288(9) 0.4771(7)
C48_22 C 0.9084(15) 0.3403(8) 0.5270(6)
H48A_22 H 0.9325 0.3260 0.5411
H48B_22 H 0.8656 0.3245 0.5175
H48C_22 H 0.9060 0.3613 0.5410
P43_23 P 0.42435(18) 0.65388(13) 0.30465(11)
O22_23 O 0.7250(3) 0.66177(14) 0.28600(15)
N1_23 N 0.66955(16) 0.57760(10) 0.32649(10)
C2_23 C 0.6666(2) 0.61074(9) 0.31104(10)
C3_23 C 0.6099(2) 0.62142(9) 0.30590(10)
H3_23 H 0.6079 0.6436 0.2956
C4_23 C 0.55611(19) 0.59895(11) 0.31621(11)
C5_23 C 0.55906(15) 0.56581(9) 0.33166(8)
C6_23 C 0.61578(16) 0.55513(7) 0.33680(7)
C7_23 C 0.6187(2) 0.52199(9) 0.35224(10)
C8_23 C 0.5650(3) 0.49952(9) 0.36255(11)
H8_23 H 0.5669 0.4773 0.3729
C9_23 C 0.5082(2) 0.51020(12) 0.35741(12)
H9_23 H 0.4723 0.4952 0.3643
C10_23 C 0.50529(17) 0.54334(13) 0.34197(12)
H10_23 H 0.4673 0.5505 0.3385
O41_23 O 0.5005(3) 0.60945(16) 0.31171(15)
O45_23 O 0.3737(5) 0.6256(3) 0.2753(3)
C47_23 C 0.381(3) 0.6350(15) 0.2405(6)
C21_23 C 0.7283(4) 0.63481(19) 0.3048(2)
C42_23 C 0.4996(4) 0.6464(3) 0.3017(2)
H42A_23 H 0.5057 0.6488 0.2781
H42B_23 H 0.5345 0.6652 0.3168
O44_23 O 0.4096(4) 0.6475(3) 0.3387(3)
O46_23 O 0.4275(5) 0.6942(3) 0.2929(3)
N71_23 N 0.6765(4) 0.51242(16) 0.35398(16)
H71_23 H 0.7022 0.5254 0.3421
P43_24 P 1.1123(3) 0.54577(17) 0.44294(13)
O41_24 O 1.0308(4) 0.5748(3) 0.4035(3)
O45_24 O 1.1177(6) 0.5283(4) 0.4791(3)
O46_24 O 1.1579(6) 0.5851(4) 0.4489(4)
O44_24 O 1.1233(8) 0.5234(6) 0.4163(3)
C42_24 C 1.0346(6) 0.5499(5) 0.4347(5)
H42A_24 H 1.0033 0.5253 0.4289
H42B_24 H 1.0265 0.5618 0.4548
C48_24 C 1.2172(10) 0.5162(7) 0.4960(7)
H48A_24 H 1.2382 0.4984 0.5067
H48B_24 H 1.2353 0.5403 0.5089
H48C_24 H 1.2234 0.5185 0.4727
C47_24 C 1.1456(9) 0.5024(6) 0.4954(6)
H47A_24 H 1.1269 0.4777 0.4830
H47B_24 H 1.1386 0.5006 0.5189
N1_24 N 0.8605(2) 0.60477(13) 0.37505(13)
C2_24 C 0.8670(3) 0.58123(15) 0.40175(13)
C3_24 C 0.9235(3) 0.57057(18) 0.41122(16)
H3_24 H 0.9278 0.5548 0.4291
C4_24 C 0.9734(3) 0.5834(2) 0.3940(2)
C5_24 C 0.9669(2) 0.60698(16) 0.36728(16)
C6_24 C 0.91047(18) 0.61765(11) 0.35781(12)
C7_24 C 0.9040(3) 0.64118(15) 0.33111(14)
C8_24 C 0.9539(3) 0.65406(19) 0.31387(18)
H8_24 H 0.9496 0.6698 0.2960
C9_24 C 1.0104(3) 0.6434(2) 0.3233(2)
H9_24 H 1.0438 0.6520 0.3118
C10_24 C 1.0169(2) 0.6199(2) 0.3500(2)
H10_24 H 1.0547 0.6127 0.3564
C71_24 C 0.8440(4) 0.6544(2) 0.3192(2)
H71A_24 H 0.8480 0.6766 0.3340
H71B_24 H 0.8437 0.6622 0.2958
N72_24 N 0.7815(3) 0.62732(16) 0.31904(17)
H72_24 H 0.7800 0.6064 0.3284
C21_24 C 0.8125(5) 0.5666(2) 0.4185(2)
O22_24 O 0.8145(3) 0.54158(17) 0.43777(15)
C49_24 C 1.2009(12) 0.6035(8) 0.4291(9)
H49A_24 H 1.2016 0.5852 0.4113
H49B_24 H 1.2437 0.6113 0.4439
C50_24 C 1.1889(14) 0.6363(9) 0.4121(9)
H50A_24 H 1.2207 0.6456 0.3986
H50B_24 H 1.1915 0.6556 0.4294
H50C_24 H 1.1467 0.6292 0.3973
P43_25 P 0.40332(17) 0.61462(12) 0.44446(13)
O41_25 O 0.5108(3) 0.60506(16) 0.42968(16)
O44_25 O 0.3644(4) 0.6423(3) 0.4405(3)
C42_25 C 0.4716(4) 0.6319(3) 0.4242(3)
H42A_25 H 0.4567 0.6335 0.3996
H42B_25 H 0.4971 0.6568 0.4346
O46_25 O 0.3670(4) 0.5745(3) 0.4277(3)
O45_25 O 0.4327(5) 0.6073(3) 0.4829(3)
C47_25 C 0.3919(8) 0.6003(5) 0.5075(5)
H47A_25 H 0.3488 0.6001 0.4956
H47B_25 H 0.4073 0.6212 0.5251
C48_25 C 0.3873(9) 0.5650(5) 0.5250(6)
H48A_25 H 0.3595 0.5634 0.5411
H48B_25 H 0.4295 0.5648 0.5373
H48C_25 H 0.3700 0.5438 0.5080
N1_25 N 0.68502(17) 0.62829(9) 0.39718(9)
C2_25 C 0.6448(2) 0.65137(9) 0.38845(10)
C3_25 C 0.5865(2) 0.64377(11) 0.39900(12)
H3_25 H 0.5596 0.6592 0.3932
C4_25 C 0.56832(17) 0.61311(12) 0.41827(12)
C5_25 C 0.60852(16) 0.59003(9) 0.42700(8)
C6_25 C 0.66687(15) 0.59762(8) 0.41645(7)
C7_25 C 0.70707(19) 0.57455(10) 0.42517(11)
C8_25 C 0.6889(2) 0.54388(10) 0.44445(12)
H8_25 H 0.7158 0.5284 0.4503
C9_25 C 0.6306(3) 0.53629(10) 0.45499(11)
H9_25 H 0.6184 0.5158 0.4679
C10_25 C 0.5904(2) 0.55936(11) 0.44627(11)
H10_25 H 0.5513 0.5543 0.4533
O22_25 O 0.6293(3) 0.70187(14) 0.35767(14)
C21_25 C 0.6676(5) 0.68480(19) 0.37081(19)
N71_25 N 0.7630(3) 0.58270(15) 0.41136(15)
H71_25 H 0.7664 0.5997 0.3968
C50_25 C 0.3421(11) 0.5478(7) 0.3679(6)
H50A_25 H 0.3142 0.5473 0.3457
H50B_25 H 0.3353 0.5227 0.3752
H50C_25 H 0.3862 0.5577 0.3660
C49_25 C 0.3279(9) 0.5720(5) 0.3934(4)
H49A_25 H 0.3341 0.5971 0.3854
H49B_25 H 0.2829 0.5622 0.3945
P43_26 P 1.17249(18) 0.74802(18) 0.39487(13)
O22_26 O 0.9301(3) 0.64897(17) 0.46135(14)
N72_26 N 0.7299(3) 0.69635(15) 0.37064(14)
H72_26 H 0.7546 0.6829 0.3794
N1_26 N 0.86084(18) 0.70571(10) 0.40218(9)
C2_26 C 0.9084(2) 0.69280(11) 0.42269(10)
C3_26 C 0.9720(2) 0.70568(14) 0.41900(12)
H3_26 H 1.0038 0.6970 0.4327
C4_26 C 0.98788(17) 0.73147(14) 0.39480(12)
C5_26 C 0.94028(17) 0.74437(10) 0.37429(9)
C6_26 C 0.87676(16) 0.73149(8) 0.37798(8)
C7_26 C 0.82916(19) 0.74440(11) 0.35747(11)
C8_26 C 0.8451(3) 0.77018(12) 0.33327(11)
H8_26 H 0.8132 0.7788 0.3195
C9_26 C 0.9086(3) 0.78306(12) 0.32958(12)
H9_26 H 0.9192 0.8003 0.3134
C10_26 C 0.9562(2) 0.77016(13) 0.35009(12)
H10_26 H 0.9987 0.7788 0.3476
O44_26 O 1.1722(4) 0.7355(4) 0.3603(2)
O41_26 O 1.0498(3) 0.7427(2) 0.38765(19)
O46_26 O 1.2232(4) 0.7374(4) 0.4247(3)
C71_26 C 0.7577(4) 0.7318(2) 0.35569(19)
H71A_26 H 0.7466 0.7519 0.3671
H71B_26 H 0.7362 0.7295 0.3315
C21_26 C 0.8903(4) 0.6657(2) 0.4491(2)
C42_26 C 1.0988(5) 0.7268(4) 0.4077(3)
H42A_26 H 1.0866 0.6996 0.4028
H42B_26 H 1.1034 0.7323 0.4323
O45_26 O 1.1850(5) 0.7908(3) 0.4032(4)
C47_26 C 1.1638(10) 0.8102(6) 0.3741(5)
H47A_26 H 1.1251 0.7945 0.3588
H47B_26 H 1.1972 0.8191 0.3611
C49_26 C 1.2914(8) 0.7420(10) 0.4235(6)
C48_26 C 1.1507(17) 0.8425(8) 0.3927(9)
H48A_26 H 1.1357 0.8584 0.3760
H48B_26 H 1.1897 0.8570 0.4081
H48C_26 H 1.1183 0.8327 0.4058
O41_27 O 0.6336(3) 0.61353(13) 0.54380(13)
N1_27 N 0.72450(17) 0.67416(8) 0.47127(8)
C2_27 C 0.66778(18) 0.67990(9) 0.47737(10)
C3_27 C 0.63629(16) 0.65880(11) 0.50074(11)
H3_27 H 0.5983 0.6626 0.5048
C4_27 C 0.66152(16) 0.63197(10) 0.51800(10)
C5_27 C 0.71825(15) 0.62623(7) 0.51190(7)
C6_27 C 0.74974(14) 0.64732(7) 0.48853(6)
C7_27 C 0.80646(16) 0.64158(10) 0.48243(9)
C8_27 C 0.83169(17) 0.61475(11) 0.49969(11)
H8_27 H 0.8696 0.6109 0.4956
C9_27 C 0.8002(2) 0.59365(10) 0.52306(11)
H9_27 H 0.8171 0.5757 0.5346
C10_27 C 0.7435(2) 0.59939(9) 0.52916(9)
H10_27 H 0.7224 0.5853 0.5448
O22_27 O 0.5908(3) 0.71241(14) 0.45923(14)
N71_27 N 0.8329(3) 0.66322(16) 0.45679(14)
H71_27 H 0.8099 0.6760 0.4451
C21_27 C 0.6453(4) 0.7100(2) 0.46014(18)
C42_27 C 0.5775(4) 0.6222(2) 0.5527(2)
H42A_27 H 0.5405 0.6135 0.5336
H42B_27 H 0.5863 0.6492 0.5571
P43_27 P 0.56014(13) 0.59903(7) 0.59094(7)
O44_27 O 0.4959(3) 0.5997(2) 0.59474(18)
O46_27 O 0.5747(3) 0.56037(16) 0.58711(17)
C49_27 C 0.5381(6) 0.5331(3) 0.5597(3)
H49A_27 H 0.5216 0.5457 0.5401
H49B_27 H 0.5016 0.5166 0.5672
C50_27 C 0.5783(9) 0.5100(5) 0.5487(6)
H50A_27 H 0.5525 0.4918 0.5301
H50B_27 H 0.5941 0.4972 0.5680
H50C_27 H 0.6142 0.5263 0.5411
O45_27 O 0.6169(3) 0.61931(16) 0.62170(15)
C48_27 C 0.6039(5) 0.6766(3) 0.6454(3)
H48A_27 H 0.5983 0.6892 0.6655
H48B_27 H 0.5679 0.6748 0.6266
H48C_27 H 0.6429 0.6906 0.6390
C47_27 C 0.6080(5) 0.6386(3) 0.6531(2)
H47A_27 H 0.5688 0.6243 0.6597
H47B_27 H 0.6441 0.6401 0.6723
O22_28 O 0.9690(3) 0.76668(17) 0.48006(15)
N1_28 N 0.8158(2) 0.78276(10) 0.44763(9)
C2_28 C 0.8824(2) 0.78964(11) 0.45422(10)
C3_28 C 0.91876(19) 0.81540(13) 0.43568(12)
H3_28 H 0.9633 0.8200 0.4401
C4_28 C 0.8885(2) 0.83426(12) 0.41053(11)
C5_28 C 0.8219(2) 0.82738(9) 0.40394(8)
C6_28 C 0.78551(19) 0.80162(8) 0.42248(7)
C7_28 C 0.71889(19) 0.79473(12) 0.41589(11)
C8_28 C 0.6886(2) 0.81360(15) 0.39075(13)
H8_28 H 0.6440 0.8090 0.3863
C9_28 C 0.7250(3) 0.83935(14) 0.37220(12)
H9_28 H 0.7047 0.8520 0.3554
C10_28 C 0.7916(3) 0.84624(12) 0.37879(11)
H10_28 H 0.8159 0.8635 0.3664
C21_28 C 0.9142(4) 0.7673(2) 0.4788(2)
C71_28 C 0.6736(5) 0.7692(2) 0.4343(2)
H71A_28 H 0.6696 0.7838 0.4540
H71B_28 H 0.6315 0.7612 0.4188
N72_28 N 0.6898(3) 0.73583(16) 0.44684(15)
H72_28 H 0.7264 0.7323 0.4459
P43_28 P 1.0299(3) 0.90492(12) 0.42659(14)
O41_28 O 0.9197(4) 0.85947(18) 0.38970(17)
O45_28 O 1.0949(5) 0.9231(3) 0.4167(3)
C42_28 C 0.9890(7) 0.8664(3) 0.3939(3)
H42A_28 H 1.0014 0.8727 0.3720
H42B_28 H 1.0012 0.8439 0.4007
O44_28 O 0.9913(8) 0.9251(4) 0.4400(6)
C47_28 C 1.1057(10) 0.9501(5) 0.3895(6)
H47A_28 H 1.1168 0.9385 0.3702
H47B_28 H 1.0671 0.9577 0.3808
O46_28 O 1.0564(7) 0.8844(4) 0.4593(3)
C49_28 C 1.0760(15) 0.9036(8) 0.4948(5)
H49A_28 H 1.0387 0.9050 0.5037
H49B_28 H 1.1042 0.9290 0.4951
C48_28 C 1.1583(12) 0.9824(6) 0.4056(7)
H48A_28 H 1.1669 1.0006 0.3889
H48B_28 H 1.1961 0.9744 0.4141
H48C_28 H 1.1467 0.9936 0.4246
C50_28 C 1.1108(14) 0.8792(12) 0.5154(6)
H50A_28 H 1.1255 0.8895 0.5390
H50B_28 H 1.1471 0.8780 0.5059
H50C_28 H 1.0821 0.8542 0.5144
P43_29 P 0.79958(17) 0.60343(6) 0.66451(7)
O41_29 O 0.8215(3) 0.64993(13) 0.61624(12)
O22_29 O 0.6502(3) 0.71840(14) 0.56901(13)
N1_29 N 0.79397(16) 0.72507(9) 0.54131(8)
C2_29 C 0.74764(15) 0.71236(10) 0.56088(9)
C3_29 C 0.75621(17) 0.68711(10) 0.58581(9)
H3_29 H 0.7252 0.6786 0.5989
C4_29 C 0.81109(18) 0.67456(9) 0.59115(8)
C5_29 C 0.85742(15) 0.68727(7) 0.57158(7)
C6_29 C 0.84885(14) 0.71252(7) 0.54666(6)
C7_29 C 0.89517(17) 0.72523(10) 0.52708(9)
C8_29 C 0.95006(16) 0.71268(12) 0.53243(11)
H8_29 H 0.9811 0.7212 0.5193
C9_29 C 0.95863(16) 0.68743(12) 0.55735(12)
H9_29 H 0.9953 0.6790 0.5609
C10_29 C 0.91230(17) 0.67472(11) 0.57693(10)
H10_29 H 0.9180 0.6578 0.5936
N71_29 N 0.8770(3) 0.74896(16) 0.50063(14)
H71_29 H 0.8391 0.7519 0.4983
O44_29 O 0.8646(3) 0.61910(19) 0.68698(15)
C21_29 C 0.6965(4) 0.73120(19) 0.55673(19)
C42_29 C 0.7756(4) 0.6379(2) 0.6378(2)
H42A_29 H 0.7328 0.6271 0.6236
H42B_29 H 0.7747 0.6593 0.6522
O46_29 O 0.7899(5) 0.56885(18) 0.63968(18)
O45_29 O 0.7466(4) 0.59254(18) 0.68622(16)
C48_29 C 0.6677(8) 0.5425(5) 0.7012(3)
H48A_29 H 0.6297 0.5222 0.6920
H48B_29 H 0.6577 0.5594 0.7166
H48C_29 H 0.7007 0.5324 0.7137
C49_29 C 0.8254(12) 0.5628(6) 0.6158(6)
H49A_29 H 0.8663 0.5598 0.6280
H49B_29 H 0.8345 0.5847 0.6025
C47_29 C 0.6894(9) 0.5621(5) 0.6742(5)
H47A_29 H 0.6557 0.5720 0.6616
H47B_29 H 0.6981 0.5447 0.6583
C50_29 C 0.7894(15) 0.5280(5) 0.5912(5)
H50A_29 H 0.8169 0.5232 0.5767
H50B_29 H 0.7516 0.5322 0.5770
H50C_29 H 0.7771 0.5067 0.6044
P43_30 P 0.8375(4) 0.98042(11) 0.43558(15)
O45_30 O 0.8995(7) 1.0108(3) 0.4403(4)
C47_30 C 0.9645(9) 1.0096(5) 0.4384(4)
H47A_30 H 0.9730 1.0166 0.4159
H47B_30 H 0.9683 0.9843 0.4414
O46_30 O 0.8335(7) 0.9711(4) 0.3947(3)
C42_30 C 0.8503(8) 0.9357(3) 0.4472(5)
H42A_30 H 0.8650 0.9248 0.4290
H42B_30 H 0.8832 0.9394 0.4684
O44_30 O 0.7772(9) 0.9885(4) 0.4389(6)
C48_30 C 1.0118(11) 1.0366(5) 0.4664(4)
H48A_30 H 1.0548 1.0364 0.4653
H48B_30 H 1.0036 1.0292 0.4886
H48C_30 H 1.0075 1.0616 0.4634
O22_30 O 0.9557(3) 0.85498(16) 0.52383(14)
O41_30 O 0.7947(4) 0.9120(2) 0.45207(19)
N1_30 N 0.7891(2) 0.83091(10) 0.52366(10)
C2_30 C 0.84809(18) 0.85055(12) 0.51672(11)
C3_30 C 0.8508(2) 0.87783(12) 0.49288(12)
H3_30 H 0.8903 0.8910 0.4882
C4_30 C 0.7945(2) 0.88546(11) 0.47598(11)
C5_30 C 0.7355(2) 0.86583(9) 0.48293(9)
C6_30 C 0.73279(18) 0.83855(8) 0.50677(8)
C7_30 C 0.6738(2) 0.81891(12) 0.51371(12)
C8_30 C 0.61750(19) 0.82655(15) 0.49681(15)
H8_30 H 0.5780 0.8134 0.5015
C9_30 C 0.6202(2) 0.85382(16) 0.47298(14)
H9_30 H 0.5825 0.8589 0.4617
C10_30 C 0.6792(2) 0.87346(13) 0.46603(12)
H10_30 H 0.6810 0.8917 0.4501
C21_30 C 0.9067(4) 0.8417(2) 0.5339(2)
C71_30 C 0.6663(5) 0.7879(3) 0.5395(3)
H71A_30 H 0.6764 0.8001 0.5627
H71B_30 H 0.6214 0.7731 0.5347
N72_30 N 0.7054(3) 0.76251(16) 0.53898(15)
H72_30 H 0.7350 0.7673 0.5272
C50_30 C 0.7844(10) 0.9367(6) 0.3392(5)
H50A_30 H 0.7521 0.9144 0.3282
H50B_30 H 0.8265 0.9335 0.3402
H50C_30 H 0.7801 0.9579 0.3262
C49_30 C 0.7761(11) 0.9436(7) 0.3746(6)
H49A_30 H 0.7388 0.9530 0.3736
H49B_30 H 0.7686 0.9202 0.3858
O22_31 O 0.7614(3) 0.72801(14) 0.66231(12)
O41_31 O 0.9963(3) 0.72815(14) 0.67375(14)
N1_31 N 0.86844(14) 0.77773(9) 0.61261(9)
C2_31 C 0.84858(15) 0.75537(10) 0.63846(9)
C3_31 C 0.8904(2) 0.73801(10) 0.65838(9)
H3_31 H 0.8771 0.7230 0.6757
C4_31 C 0.95206(19) 0.74301(10) 0.65246(9)
C5_31 C 0.97193(14) 0.76537(8) 0.62661(7)
C6_31 C 0.93011(14) 0.78273(7) 0.60669(7)
C7_31 C 0.94997(19) 0.80510(10) 0.58084(9)
C8_31 C 1.0116(2) 0.81009(12) 0.57491(10)
H8_31 H 1.0249 0.8251 0.5576
C9_31 C 1.05346(16) 0.79273(13) 0.59484(12)
H9_31 H 1.0947 0.7961 0.5909
C10_31 C 1.03360(14) 0.77037(12) 0.62069(11)
H10_31 H 1.0616 0.7588 0.6340
N71_31 N 0.9003(3) 0.81874(16) 0.56074(14)
H71_31 H 0.8630 0.8120 0.5659
O45_31 O 1.0740(4) 0.6771(2) 0.71417(19)
C21_31 C 0.7874(3) 0.7532(2) 0.64585(17)
C42_31 C 0.9794(4) 0.7122(2) 0.70475(19)
H42A_31 H 0.9479 0.6877 0.6988
H42B_31 H 0.9606 0.7285 0.7162
C47_31 C 1.0310(9) 0.6372(4) 0.7003(4)
H47A_31 H 0.9911 0.6325 0.7085
H47B_31 H 1.0527 0.6188 0.7095
C48_31 C 1.0150(12) 0.6319(7) 0.6602(5)
H48A_31 H 0.9883 0.6067 0.6528
H48B_31 H 1.0543 0.6361 0.6520
H48C_31 H 0.9925 0.6497 0.6510
P43_31 P 1.05071(15) 0.70737(9) 0.73307(7)
O46_31 O 1.0230(3) 0.68729(18) 0.76303(15)
C49_31 C 1.0469(7) 0.7004(4) 0.7996(3)
H49A_31 H 1.0396 0.6794 0.8141
H49B_31 H 1.0927 0.7132 0.8043
O44_31 O 1.1017(3) 0.7434(2) 0.7435(2)
C50_31 C 1.0114(8) 0.7257(4) 0.8062(4)
H50A_31 H 1.0252 0.7355 0.8300
H50B_31 H 0.9662 0.7125 0.8014
H50C_31 H 1.0188 0.7461 0.7915
P43_32 P 0.5780(4) 0.9464(2) 0.5144(2)
O45_32 O 0.6152(8) 0.9781(6) 0.4956(4)
O41_32 O 0.6287(4) 0.9058(3) 0.5595(3)
O46_32 O 0.5414(9) 0.9107(5) 0.4895(5)
O44_32 O 0.5355(7) 0.9563(4) 0.5344(3)
C47_32 C 0.599(2) 1.0074(10) 0.4747(11)
C42_32 C 0.6503(7) 0.9362(5) 0.5405(4)
H42A_32 H 0.6764 0.9300 0.5255
H42B_32 H 0.6762 0.9581 0.5560
O22_32 O 0.8729(3) 0.92348(16) 0.58309(15)
N72_32 N 0.7613(3) 0.78207(16) 0.63657(14)
H72_32 H 0.7757 0.7963 0.6213
C21_32 C 0.8518(4) 0.8998(2) 0.6024(2)
N1_32 N 0.75728(16) 0.85560(12) 0.61740(12)
C2_32 C 0.78128(19) 0.88810(13) 0.60151(13)
C3_32 C 0.7391(3) 0.90561(13) 0.58211(15)
H3_32 H 0.7552 0.9274 0.5715
C4_32 C 0.6729(3) 0.89061(15) 0.57859(16)
C5_32 C 0.64892(17) 0.85811(13) 0.59447(13)
C6_32 C 0.69110(17) 0.84060(11) 0.61388(10)
C7_32 C 0.6671(2) 0.80810(13) 0.62976(14)
C8_32 C 0.6009(3) 0.79310(16) 0.62624(18)
H8_32 H 0.5849 0.7714 0.6369
C9_32 C 0.55874(18) 0.81061(19) 0.6068(2)
H9_32 H 0.5145 0.8006 0.6045
C10_32 C 0.58274(17) 0.84311(18) 0.59095(18)
H10_32 H 0.5545 0.8548 0.5780
C71_32 C 0.7107(4) 0.7899(2) 0.6512(3)
H71A_32 H 0.7308 0.8057 0.6725
H71B_32 H 0.6849 0.7662 0.6573
O22_33 O 0.9373(2) 0.78330(12) 0.74192(12)
O41_33 O 1.1315(2) 0.84404(14) 0.68901(14)
N1_33 N 0.93987(13) 0.84421(9) 0.67395(9)
C2_33 C 0.96395(18) 0.82287(9) 0.69903(8)
C3_33 C 1.02790(19) 0.82237(10) 0.70402(9)
H3_33 H 1.0440 0.8081 0.7208
C4_33 C 1.06779(15) 0.84321(10) 0.68392(9)
C5_33 C 1.04371(13) 0.86455(8) 0.65884(7)
C6_33 C 0.97975(13) 0.86505(7) 0.65385(7)
C7_33 C 0.95567(17) 0.88638(10) 0.62877(9)
C8_33 C 0.9956(2) 0.90722(11) 0.60867(9)
H8_33 H 0.9794 0.9215 0.5919
C9_33 C 1.0595(2) 0.90673(11) 0.61365(10)
H9_33 H 1.0862 0.9207 0.6002
C10_33 C 1.08359(16) 0.88539(11) 0.63874(10)
H10_33 H 1.1264 0.8851 0.6421
N71_33 N 0.8871(3) 0.88231(15) 0.62405(14)
H71_33 H 0.8668 0.8668 0.6367
C21_33 C 0.9226(3) 0.80763(18) 0.72350(17)
C42_33 C 1.1581(4) 0.8235(3) 0.7160(3)
H42A_33 H 1.1394 0.7966 0.7103
H42B_33 H 1.1487 0.8301 0.7378
P43_33 P 1.24395(13) 0.83597(9) 0.71913(11)
O46_33 O 1.2679(4) 0.8103(3) 0.7471(3)
O45_33 O 1.2535(4) 0.8200(3) 0.6851(3)
O44_33 O 1.2755(4) 0.8762(2) 0.7274(3)
C49_33 C 1.2593(10) 0.7710(4) 0.7431(5)
H49A_33 H 1.2960 0.7661 0.7359
H49B_33 H 1.2208 0.7592 0.7255
C47_33 C 1.2717(14) 0.8437(6) 0.6568(6)
C50_33 C 1.2526(17) 0.7549(8) 0.7777(6)
H50A_33 H 1.2467 0.7282 0.7755
H50B_33 H 1.2160 0.7598 0.7846
H50C_33 H 1.2909 0.7666 0.7949
P43_34 P 0.50736(15) 0.89462(13) 0.66587(12)
O22_34 O 0.8288(2) 0.95589(14) 0.66420(15)
N1_34 N 0.80633(13) 0.87823(9) 0.71619(10)
C2_34 C 0.79022(19) 0.90671(9) 0.69705(11)
C3_34 C 0.7265(2) 0.90790(10) 0.68894(11)
H3_34 H 0.7157 0.9270 0.6761
C4_34 C 0.67894(16) 0.88061(11) 0.69997(11)
C5_34 C 0.69506(13) 0.85213(9) 0.71911(9)
C6_34 C 0.75875(13) 0.85093(7) 0.72722(7)
C7_34 C 0.77487(18) 0.82245(10) 0.74636(10)
C8_34 C 0.7273(2) 0.79516(10) 0.75739(11)
H8_34 H 0.7381 0.7761 0.7702
C9_34 C 0.6636(2) 0.79635(11) 0.74928(13)
H9_34 H 0.6318 0.7781 0.7567
C10_34 C 0.64748(15) 0.82483(11) 0.73014(12)
H10_34 H 0.6049 0.8256 0.7247
O41_34 O 0.6158(3) 0.87995(16) 0.69204(18)
C21_34 C 0.8442(4) 0.93431(18) 0.6859(2)
O44_34 O 0.4721(4) 0.8555(3) 0.6504(3)
C42_34 C 0.5952(4) 0.9056(3) 0.6709(3)
H42A_34 H 0.6061 0.9036 0.6485
H42B_34 H 0.6159 0.9312 0.6813
O45_34 O 0.4981(4) 0.9005(3) 0.7035(3)
O46_34 O 0.4923(4) 0.9276(3) 0.6464(3)
N72_34 N 0.8742(3) 0.82206(14) 0.72379(14)
H72_34 H 0.8595 0.8324 0.7058
C71_34 C 0.8446(4) 0.8208(2) 0.75452(18)
H71A_34 H 0.8702 0.8419 0.7710
H71B_34 H 0.8463 0.7978 0.7655
C49_34 C 0.4294(9) 0.9282(8) 0.6256(10)
P43_35 P 1.30129(16) 0.97339(12) 0.68510(12)
O41_35 O 1.1863(2) 0.96658(14) 0.69772(13)
N1_35 N 1.01461(15) 0.91733(8) 0.72823(8)
C2_35 C 1.07025(18) 0.90766(9) 0.74293(9)
C3_35 C 1.12814(15) 0.92498(10) 0.73353(10)
H3_35 H 1.1654 0.9185 0.7434
C4_35 C 1.13039(13) 0.95198(10) 0.70943(10)
C5_35 C 1.07475(13) 0.96165(7) 0.69473(7)
C6_35 C 1.01686(12) 0.94433(7) 0.70413(7)
C7_35 C 0.96122(14) 0.95401(10) 0.68943(10)
C8_35 C 0.96347(18) 0.98100(11) 0.66533(10)
H8_35 H 0.9262 0.9875 0.6555
C9_35 C 1.0214(2) 0.99832(10) 0.65593(10)
H9_35 H 1.0229 1.0164 0.6398
C10_35 C 1.07700(18) 0.98865(10) 0.67063(10)
H10_35 H 1.1157 1.0002 0.6643
O22_35 O 1.1160(3) 0.87100(14) 0.78148(13)
N71_35 N 0.9027(3) 0.93205(14) 0.69771(15)
H71_35 H 0.9064 0.9153 0.7122
C21_35 C 1.0689(4) 0.8815(2) 0.77124(19)
O44_35 O 1.3130(4) 1.0137(3) 0.6806(3)
C42_35 C 1.2432(4) 0.9560(3) 0.7112(2)
H42A_35 H 1.2332 0.9288 0.7110
H42B_35 H 1.2607 0.9666 0.7350
C47_35 C 1.4147(16) 0.9838(11) 0.7269(10)
O45_35 O 1.3602(4) 0.9592(4) 0.7022(4)
O46_35 O 1.2740(5) 0.9462(3) 0.6509(3)
C50_35 C 1.2297(11) 0.9248(6) 0.5914(5)
H50A_35 H 1.2153 0.9334 0.5692
H50B_35 H 1.1950 0.9054 0.5970
H50C_35 H 1.2652 0.9147 0.5904
C49_35 C 1.2509(11) 0.9569(5) 0.6184(4)
H49A_35 H 1.2845 0.9768 0.6120
H49B_35 H 1.2148 0.9668 0.6194
O1_36 O 1.0149(2) 0.87069(13) 0.78198(12)
C3_36 C 0.9605(2) 0.84224(15) 0.82630(13)
C4_36 C 0.9321(3) 0.80834(13) 0.83893(14)
H4_36 H 0.9467 0.7874 0.8360
C5_36 C 0.8818(3) 0.80579(14) 0.85593(13)
H5_36 H 0.8628 0.7831 0.8644
C6_36 C 0.8600(2) 0.83714(18) 0.86028(13)
H6_36 H 0.8263 0.8354 0.8717
C7_36 C 0.8883(3) 0.87104(15) 0.84765(15)
H7_36 H 0.8737 0.8920 0.8506
C8_36 C 0.9386(3) 0.87359(12) 0.83065(14)
H8_36 H 0.9576 0.8963 0.8222
C2_36 C 1.0157(4) 0.8440(2) 0.8088(2)
H2A_36 H 1.0562 0.8521 0.8257
H2B_36 H 1.0116 0.8192 0.7984

#END
