
#######################################################################
#
#                 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_Z4_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                   17.006(3)
_cell_length_b                   20.157(4)
_cell_length_c                   24.463(5)
_cell_angle_alpha                75.85(3)
_cell_angle_beta                 69.66(3)
_cell_angle_gamma                85.93(3)
_cell_volume                     7623.33
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O3_1 O -0.3647(3) 0.1122(3) -0.9158(3)
O1_1 O -0.3910(4) 0.0745(3) -0.8161(3)
C2_1 C -0.3467(5) 0.0794(4) -0.8668(4)
C5_1 C -0.4461(6) 0.1723(6) -0.9717(5)
H5A_1 H -0.4317 0.1387 -0.9953
H5B_1 H -0.4035 0.2075 -0.9881
H5C_1 H -0.4989 0.1921 -0.9723
C4_1 C -0.4528(5) 0.1384(5) -0.9073(4)
C7_1 C -0.5116(6) 0.0788(5) -0.8826(6)
H7A_1 H -0.5065 0.0531 -0.8454
H7B_1 H -0.4983 0.0502 -0.9106
H7C_1 H -0.5680 0.0946 -0.8757
C6_1 C -0.4719(7) 0.1894(5) -0.8676(5)
H6A_1 H -0.4334 0.2275 -0.8868
H6B_1 H -0.4662 0.1674 -0.8297
H6C_1 H -0.5282 0.2053 -0.8613
P43_2 P 0.24498(16) 0.20908(17) -0.88686(16)
O41_2 O 0.1050(3) 0.1462(2) -0.8743(2)
C3_2 C 0.0895(4) 0.0537(3) -0.9171(2)
H3_2 H 0.1463 0.0526 -0.9390
C4_2 C 0.0582(4) 0.0992(3) -0.8812(3)
O44_2 O 0.3346(4) 0.2066(4) -0.9106(4)
C42_2 C 0.1940(4) 0.1491(4) -0.9071(3)
H42A_2 H 0.2036 0.1626 -0.9498
H42B_2 H 0.2175 0.1042 -0.8984
O45_2 O 0.2047(5) 0.2776(4) -0.9130(5)
O46_2 O 0.2051(6) 0.2028(6) -0.8208(4)
C47_2 C 0.2396(12) 0.3428(7) -0.9207(10)
H47A_2 H 0.2866 0.3372 -0.9062
H47B_2 H 0.1978 0.3702 -0.8979
C48_2 C 0.2688(17) 0.3783(12) -0.9862(11)
H48A_2 H 0.2919 0.4225 -0.9916
H48B_2 H 0.2221 0.3837 -1.0004
H48C_2 H 0.3109 0.3515 -1.0085
C49_2 C 0.2383(13) 0.1724(13) -0.7761(8)
H49A_2 H 0.2808 0.2018 -0.7758
H49B_2 H 0.2631 0.1288 -0.7822
C50_2 C 0.1663(17) 0.1631(14) -0.7201(9)
H50A_2 H 0.1830 0.1374 -0.6875
H50B_2 H 0.1221 0.1389 -0.7234
H50C_2 H 0.1465 0.2071 -0.7128
O22_2 O 0.1370(2) -0.04353(19) -0.98880(16)
N1_2 N -0.0513(3) 0.0083(2) -0.89130(18)
C21_2 C 0.0649(3) -0.0449(3) -0.9554(2)
C2_2 C 0.0304(4) 0.0083(3) -0.9190(2)
C6_2 C -0.0834(4) 0.0547(3) -0.8571(2)
C7_2 C -0.1713(4) 0.0575(3) -0.8295(2)
C5_2 C -0.0289(4) 0.1002(3) -0.8493(2)
N72_2 N -0.2664(4) 0.0505(3) -0.8852(2)
H72_2 H -0.2390 0.0542 -0.9227
C8_2 C -0.2032(4) 0.1023(3) -0.7921(3)
H8_2 H -0.2608 0.1041 -0.7731
C10_2 C -0.0657(5) 0.1449(3) -0.8111(3)
H10_2 H -0.0319 0.1750 -0.8054
C9_2 C -0.1502(5) 0.1443(3) -0.7827(3)
H9_2 H -0.1730 0.1726 -0.7564
C71_2 C -0.2303(4) 0.0147(3) -0.8405(3)
H71A_2 H -0.2004 -0.0247 -0.8534
H71B_2 H -0.2754 -0.0021 -0.8030
P43_3 P 0.03105(18) -0.42954(12) -1.08986(11)
O45_3 O 0.0606(5) -0.3831(4) -1.1522(2)
C41_3 C 0.0035(5) -0.3044(4) -1.0643(3)
H41A_3 H -0.0540 -0.3101 -1.0617
H41B_3 H 0.0356 -0.2855 -1.1061
C42_3 C 0.0359(6) -0.3711(4) -1.0460(3)
H42A_3 H 0.0042 -0.3905 -1.0042
H42B_3 H 0.0938 -0.3660 -1.0493
C49_3 C 0.1670(7) -0.4895(8) -1.0865(8)
H49A_3 H 0.1746 -0.4891 -1.0491
H49B_3 H 0.1831 -0.4442 -1.1122
O44_3 O -0.0480(5) -0.4644(4) -1.0733(3)
C47_3 C 0.0298(9) -0.3939(6) -1.1983(4)
H47A_3 H -0.0144 -0.4286 -1.1805
H47B_3 H 0.0751 -0.4100 -1.2290
C50_3 C 0.2305(8) -0.5350(6) -1.1137(6)
H50A_3 H 0.2852 -0.5177 -1.1206
H50B_3 H 0.2261 -0.5376 -1.1512
H50C_3 H 0.2223 -0.5798 -1.0874
O46_3 O 0.0820(6) -0.4948(4) -1.0731(4)
C48_3 C -0.0038(14) -0.3276(8) -1.2266(8)
H48A_3 H -0.0218 -0.3348 -1.2579
H48B_3 H 0.0395 -0.2930 -1.2432
H48C_3 H -0.0505 -0.3131 -1.1966
N1_3 N -0.1291(3) -0.1757(2) -0.90300(18)
C6_3 C -0.0636(3) -0.1875(3) -0.9513(2)
C7_3 C 0.0099(3) -0.1471(3) -0.9715(2)
O22_3 O -0.3381(3) -0.2321(3) -0.8147(2)
C21_3 C -0.2679(4) -0.2053(3) -0.8277(3)
C2_3 C -0.1980(4) -0.2134(3) -0.8836(3)
C8_3 C 0.0806(4) -0.1623(3) -1.0161(2)
H8_3 H 0.1306 -0.1381 -1.0279
C9_3 C 0.0750(4) -0.2147(3) -1.0429(3)
H9_3 H 0.1227 -0.2242 -1.0728
C5_3 C -0.0673(4) -0.2404(3) -0.9803(3)
C4_3 C -0.1430(4) -0.2774(3) -0.9585(3)
H4_3 H -0.1487 -0.3115 -0.9766
C10_3 C 0.0050(4) -0.2527(3) -1.0283(3)
C3_3 C -0.2078(4) -0.2645(4) -0.9117(3)
H3_3 H -0.2581 -0.2887 -0.8981
N71_3 N 0.0050(3) -0.0920(2) -0.94522(17)
H71_3 H -0.0427 -0.0873 -0.9188
O41_4 O -0.1418(3) 0.0312(2) -0.6525(2)
P43_4 P -0.0877(3) 0.0981(3) -0.5954(3)
C42_4 C -0.0636(5) 0.0523(5) -0.6524(4)
H42A_4 H -0.0327 0.0814 -0.6911
H42B_4 H -0.0299 0.0129 -0.6441
O46_4 O 0.0014(6) 0.1115(6) -0.5957(6)
O45_4 O -0.1142(8) 0.1700(6) -0.6289(7)
C48_4 C -0.1929(15) 0.2552(9) -0.5982(10)
H48A_4 H -0.2420 0.2820 -0.5974
H48B_4 H -0.1438 0.2841 -0.6186
H48C_4 H -0.1952 0.2347 -0.5579
C47_4 C -0.1890(12) 0.2003(11) -0.6304(11)
H47A_4 H -0.2359 0.1683 -0.6096
H47B_4 H -0.1875 0.2192 -0.6713
N72_4 N -0.2503(3) -0.1702(2) -0.79349(18)
H72_4 H -0.2068 -0.1437 -0.8083
N1_4 N -0.1479(2) -0.1178(2) -0.74146(18)
C2_4 C -0.0760(3) -0.0916(3) -0.7471(2)
C6_4 C -0.2208(3) -0.0918(3) -0.7081(2)
C3_4 C -0.0674(4) -0.0407(3) -0.7196(2)
H3_4 H -0.0149 -0.0245 -0.7247
C4_4 C -0.1396(4) -0.0158(3) -0.6847(3)
C7_4 C -0.2993(3) -0.1179(3) -0.7044(2)
C71_4 C -0.3045(3) -0.1763(3) -0.7312(2)
H71A_4 H -0.2905 -0.2181 -0.7070
H71B_4 H -0.3621 -0.1810 -0.7287
C5_4 C -0.2199(3) -0.0406(3) -0.6782(2)
C9_4 C -0.3712(4) -0.0418(3) -0.6404(3)
H9_4 H -0.4214 -0.0254 -0.6177
C8_4 C -0.3732(4) -0.0924(3) -0.6702(3)
H8_4 H -0.4246 -0.1091 -0.6671
C10_4 C -0.2968(4) -0.0157(3) -0.6438(3)
H10_4 H -0.2968 0.0180 -0.6238
O44_4 O -0.1495(8) 0.0715(9) -0.5385(5)
C21_4 C 0.0030(3) -0.1196(3) -0.7859(2)
O22_4 O 0.0713(2) -0.08983(19) -0.80463(17)
C50_4 C 0.0849(12) 0.1316(12) -0.5405(11)
H50A_4 H 0.1041 0.1673 -0.5281
H50B_4 H 0.1311 0.1159 -0.5700
H50C_4 H 0.0622 0.0943 -0.5064
C49_4 C 0.0190(13) 0.1587(11) -0.5666(12)
H49A_4 H -0.0317 0.1666 -0.5351
H49B_4 H 0.0377 0.2020 -0.5953
P43_5 P 0.32555(13) -0.37747(12) -1.04144(9)
O45_5 O 0.4217(3) -0.3601(3) -1.0675(2)
C42_5 C 0.2776(4) -0.3294(4) -0.9854(3)
H42A_5 H 0.3056 -0.3392 -0.9560
H42B_5 H 0.2845 -0.2809 -1.0042
O46_5 O 0.2948(3) -0.3370(4) -1.0940(2)
O44_5 O 0.3060(4) -0.4497(3) -1.0205(3)
C50_5 C 0.2781(7) -0.2939(5) -1.1878(4)
H50A_5 H 0.3021 -0.2966 -1.2289
H50B_5 H 0.2791 -0.2472 -1.1853
H50C_5 H 0.2212 -0.3106 -1.1717
C49_5 C 0.3252(7) -0.3342(7) -1.1544(4)
H49A_5 H 0.3273 -0.3804 -1.1599
H49B_5 H 0.3822 -0.3162 -1.1708
C47_5 C 0.4749(7) -0.3983(8) -1.0355(5)
H47A_5 H 0.4569 -0.3888 -0.9960
H47B_5 H 0.4649 -0.4467 -1.0299
C48_5 C 0.5595(7) -0.3860(10) -1.0613(7)
H48A_5 H 0.5876 -0.4137 -1.0360
H48B_5 H 0.5710 -0.3386 -1.0662
H48C_5 H 0.5792 -0.3971 -1.0998
N1_5 N -0.0730(2) -0.2962(2) -0.79330(17)
C7_5 C 0.0427(3) -0.2177(3) -0.8353(2)
C6_5 C 0.0054(3) -0.2798(3) -0.8339(2)
N71_5 N -0.0111(2) -0.1784(2) -0.79802(18)
H71_5 H -0.0614 -0.1946 -0.7799
C2_5 C -0.1096(3) -0.3531(3) -0.7913(2)
O22_5 O -0.2359(2) -0.4197(2) -0.74219(18)
C21_5 C -0.1920(3) -0.3739(3) -0.7416(2)
C8_5 C 0.1235(3) -0.2002(3) -0.8724(2)
H8_5 H 0.1482 -0.1603 -0.8730
C4_5 C 0.0090(3) -0.3801(3) -0.8707(2)
H4_5 H 0.0355 -0.4087 -0.8961
C3_5 C -0.0715(3) -0.3960(3) -0.8307(2)
H3_5 H -0.0999 -0.4342 -0.8298
C9_5 C 0.1682(3) -0.2434(3) -0.9093(2)
H9_5 H 0.2233 -0.2313 -0.9335
C10_5 C 0.1358(3) -0.3019(3) -0.9117(2)
C5_5 C 0.0511(3) -0.3215(3) -0.8736(2)
C41_5 C 0.1844(4) -0.3468(4) -0.9539(3)
H41A_5 H 0.1587 -0.3435 -0.9842
H41B_5 H 0.1786 -0.3940 -0.9311
P43_6 P -0.3802(2) -0.04468(14) -0.43982(12)
N72_6 N -0.2106(2) -0.3417(2) -0.69716(17)
H72_6 H -0.1862 -0.3032 -0.7035
N1_6 N -0.1939(3) -0.2667(2) -0.61080(18)
C71_6 C -0.2720(3) -0.3705(3) -0.6374(2)
H71A_6 H -0.2426 -0.3994 -0.6131
H71B_6 H -0.3115 -0.3994 -0.6420
O41_6 O -0.3348(3) -0.1382(2) -0.5033(2)
C8_6 C -0.4076(3) -0.3214(3) -0.5823(2)
H8_6 H -0.4354 -0.3538 -0.5905
C6_6 C -0.2804(3) -0.2693(3) -0.5887(2)
C2_6 C -0.1567(4) -0.2198(3) -0.5977(2)
C7_6 C -0.3210(3) -0.3185(3) -0.6039(2)
C4_6 C -0.2859(4) -0.1769(3) -0.5396(3)
C3_6 C -0.2005(4) -0.1739(3) -0.5620(3)
H3_6 H -0.1713 -0.1423 -0.5540
C10_6 C -0.4171(4) -0.2291(3) -0.5337(3)
H10_6 H -0.4494 -0.1998 -0.5109
C5_6 C -0.3284(4) -0.2246(3) -0.5536(2)
O46_6 O -0.3549(7) 0.0275(4) -0.4535(5)
C9_6 C -0.4544(4) -0.2762(3) -0.5480(3)
H9_6 H -0.5127 -0.2787 -0.5348
C42_6 C -0.2961(5) -0.0876(4) -0.4890(4)
H42A_6 H -0.2649 -0.0549 -0.5253
H42B_6 H -0.2576 -0.1088 -0.4687
O44_6 O -0.4682(6) -0.0477(6) -0.4454(5)
O45_6 O -0.3798(6) -0.0803(5) -0.3786(3)
C49_6 C -0.3857(12) 0.0812(6) -0.4955(6)
H49A_6 H -0.4431 0.0718 -0.4909
H49B_6 H -0.3505 0.0844 -0.5369
C50_6 C -0.3793(10) 0.1461(6) -0.4757(7)
H50A_6 H -0.3931 0.1849 -0.5023
H50B_6 H -0.3231 0.1515 -0.4768
H50C_6 H -0.4176 0.1427 -0.4356
C47_6 C -0.4389(11) -0.0648(8) -0.3222(6)
H47A_6 H -0.4942 -0.0580 -0.3256
H47B_6 H -0.4424 -0.1041 -0.2893
C48_6 C -0.4159(14) -0.0054(10) -0.3078(8)
H48A_6 H -0.4581 0.0023 -0.2720
H48B_6 H -0.4114 0.0338 -0.3403
H48C_6 H -0.3630 -0.0129 -0.3016
C21_6 C -0.0626(4) -0.2152(3) -0.6234(3)
O22_6 O -0.0239(3) -0.1680(2) -0.6210(2)
N1_7 N 0.0056(2) -0.3822(2) -0.68792(17)
N71_7 N -0.0282(3) -0.2669(2) -0.6498(2)
H71_7 H -0.0621 -0.3001 -0.6428
C21_7 C -0.0492(3) -0.4944(3) -0.6801(2)
O22_7 O -0.0480(2) -0.5411(2) -0.70450(17)
C2_7 C 0.0167(3) -0.4367(3) -0.7091(2)
C6_7 C 0.0688(3) -0.3341(3) -0.7094(2)
C3_7 C 0.0921(3) -0.4484(3) -0.7554(2)
H3_7 H 0.0970 -0.4868 -0.7710
C7_7 C 0.0544(3) -0.2748(3) -0.6871(2)
C4_7 C 0.1566(3) -0.4019(4) -0.7760(2)
H4_7 H 0.2063 -0.4091 -0.8054
C5_7 C 0.1483(3) -0.3430(3) -0.7528(2)
C9_7 C 0.1956(4) -0.2371(4) -0.7465(3)
H9_7 H 0.2376 -0.2042 -0.7583
C10_7 C 0.2132(3) -0.2920(4) -0.7711(3)
C42_7 C 0.3523(4) -0.3563(4) -0.7920(3)
H42A_7 H 0.3174 -0.3955 -0.7658
H42B_7 H 0.3767 -0.3378 -0.7684
C8_7 C 0.1182(4) -0.2266(3) -0.7044(3)
H8_7 H 0.1097 -0.1883 -0.6884
C41_7 C 0.2969(4) -0.3009(4) -0.8171(3)
H41A_7 H 0.3272 -0.2575 -0.8328
H41B_7 H 0.2874 -0.3134 -0.8502
P43_7 P 0.43304(16) -0.38313(16) -0.84984(10)
O45_7 O 0.4888(5) -0.4318(4) -0.8182(3)
O46_7 O 0.4850(4) -0.3215(4) -0.8884(4)
O44_7 O 0.4029(7) -0.4147(5) -0.8870(3)
C50_7 C 0.5745(10) -0.2291(9) -0.9308(7)
H50A_7 H 0.6225 -0.2110 -0.9269
H50B_7 H 0.5306 -0.1961 -0.9265
H50C_7 H 0.5897 -0.2390 -0.9696
C49_7 C 0.5457(10) -0.2907(8) -0.8851(8)
H49A_7 H 0.5923 -0.3219 -0.8874
H49B_7 H 0.5283 -0.2797 -0.8463
C47_7 C 0.5091(11) -0.5034(7) -0.8164(8)
H47A_7 H 0.5661 -0.5120 -0.8167
H47B_7 H 0.5037 -0.5162 -0.8507
C48_7 C 0.4480(14) -0.5424(10) -0.7597(9)
H48A_7 H 0.4572 -0.5906 -0.7566
H48B_7 H 0.3920 -0.5320 -0.7597
H48C_7 H 0.4553 -0.5300 -0.7263
P43_8 P -0.56026(8) -0.33728(8) -0.36495(6)
O41_8 O -0.43165(19) -0.40596(18) -0.41936(15)
N1_8 N -0.1858(2) -0.4499(2) -0.51637(16)
O22_8 O -0.1375(2) -0.30700(18) -0.47351(15)
N72_8 N -0.1030(2) -0.4910(2) -0.62637(16)
H72_8 H -0.1114 -0.4522 -0.6168
C6_8 C -0.2530(3) -0.4865(2) -0.51317(19)
C2_8 C -0.2015(3) -0.4004(2) -0.4875(2)
O44_8 O -0.5976(2) -0.3257(2) -0.41221(17)
C21_8 C -0.1270(3) -0.3579(3) -0.4933(2)
C5_8 C -0.3373(3) -0.4715(2) -0.4800(2)
O46_8 O -0.5683(2) -0.2776(2) -0.33270(18)
O45_8 O -0.5950(2) -0.3992(2) -0.31052(18)
C3_8 C -0.2817(3) -0.3819(3) -0.4542(2)
H3_8 H -0.2886 -0.3459 -0.4354
C4_8 C -0.3499(3) -0.4183(3) -0.4500(2)
C9_8 C -0.3876(3) -0.5610(3) -0.5106(2)
H9_8 H -0.4316 -0.5867 -0.5096
C8_8 C -0.3050(3) -0.5739(3) -0.5441(2)
H8_8 H -0.2950 -0.6079 -0.5653
C7_8 C -0.2385(3) -0.5370(2) -0.5462(2)
C10_8 C -0.4040(3) -0.5112(3) -0.4792(2)
H10_8 H -0.4591 -0.5031 -0.4572
C71_8 C -0.1481(3) -0.5513(3) -0.5834(2)
H71A_8 H -0.1175 -0.5702 -0.5564
H71B_8 H -0.1496 -0.5855 -0.6049
C42_8 C -0.4473(3) -0.3495(3) -0.3916(2)
H42A_8 H -0.4191 -0.3086 -0.4202
H42B_8 H -0.4264 -0.3590 -0.3582
C47_8 C -0.6604(4) -0.4441(3) -0.3075(3)
H47A_8 H -0.6603 -0.4870 -0.2789
H47B_8 H -0.6482 -0.4540 -0.3464
C48_8 C -0.7464(4) -0.4133(4) -0.2889(4)
H48A_8 H -0.7873 -0.4448 -0.2876
H48B_8 H -0.7473 -0.3713 -0.3175
H48C_8 H -0.7594 -0.4044 -0.2500
C49_8 C -0.5566(4) -0.2079(3) -0.3673(3)
H49A_8 H -0.5669 -0.2048 -0.4044
H49B_8 H -0.4992 -0.1932 -0.3772
C50_8 C -0.6140(6) -0.1633(4) -0.3331(5)
H50A_8 H -0.6059 -0.1170 -0.3566
H50B_8 H -0.6031 -0.1659 -0.2967
H50C_8 H -0.6708 -0.1777 -0.3236
P43_9 P 0.41779(11) -0.22518(11) -0.68621(8)
N1_9 N 0.0806(2) -0.4486(2) -0.58155(16)
N71_9 N -0.0513(2) -0.3842(2) -0.52050(17)
H71_9 H -0.0528 -0.4216 -0.5312
C6_9 C 0.0977(3) -0.3923(3) -0.5660(2)
C2_9 C 0.1449(3) -0.4800(3) -0.6136(2)
C8_9 C 0.0428(3) -0.3008(3) -0.5159(2)
H8_9 H -0.0018 -0.2777 -0.4943
C5_9 C 0.1820(3) -0.3672(3) -0.5820(2)
C7_9 C 0.0282(3) -0.3573(3) -0.5331(2)
C4_9 C 0.2470(3) -0.4041(3) -0.6159(2)
H4_9 H 0.3025 -0.3904 -0.6268
C3_9 C 0.2296(3) -0.4585(3) -0.6326(2)
H3_9 H 0.2722 -0.4815 -0.6562
C9_9 C 0.1266(3) -0.2777(3) -0.5313(2)
H9_9 H 0.1351 -0.2396 -0.5188
C41_9 C 0.2822(3) -0.2786(3) -0.5825(3)
H41A_9 H 0.3218 -0.3153 -0.5797
H41B_9 H 0.2836 -0.2502 -0.5561
C10_9 C 0.1949(3) -0.3084(3) -0.5632(2)
O45_9 O 0.4422(3) -0.3020(3) -0.6911(3)
C47_9 C 0.5267(4) -0.3258(4) -0.7106(3)
H47A_9 H 0.5602 -0.3058 -0.6936
H47B_9 H 0.5508 -0.3114 -0.7540
C42_9 C 0.3073(3) -0.2357(3) -0.6473(3)
H42A_9 H 0.2829 -0.1908 -0.6469
H42B_9 H 0.2834 -0.2571 -0.6695
O46_9 O 0.4212(4) -0.1858(4) -0.7503(2)
C48_9 C 0.5284(6) -0.3999(5) -0.6922(5)
H48A_9 H 0.5852 -0.4150 -0.7060
H48B_9 H 0.4952 -0.4196 -0.7091
H48C_9 H 0.5058 -0.4141 -0.6492
C49_9 C 0.4792(8) -0.1300(7) -0.7862(6)
H49A_9 H 0.5354 -0.1414 -0.7860
H49B_9 H 0.4621 -0.0888 -0.7716
C50_9 C 0.4755(14) -0.1208(12) -0.8462(7)
H50A_9 H 0.5129 -0.0841 -0.8732
H50B_9 H 0.4193 -0.1099 -0.8454
H50C_9 H 0.4920 -0.1622 -0.8597
O44_9 O 0.4669(3) -0.1948(3) -0.6610(2)
C21_9 C 0.1211(3) -0.5426(3) -0.6286(2)
O22_9 O 0.0509(2) -0.56566(19) -0.61152(17)
O1_10 O 0.1895(2) -0.5701(2) -0.66206(19)
C2_10 C 0.1735(5) -0.6311(4) -0.6789(4)
H2A_10 H 0.1489 -0.6183 -0.7103
H2B_10 H 0.1345 -0.6615 -0.6446
C4_10 C 0.2753(5) -0.7183(4) -0.6585(4)
H4_10 H 0.2375 -0.7289 -0.6195
C3_10 C 0.2540(5) -0.6661(4) -0.7006(4)
C5_10 C 0.3476(6) -0.7546(5) -0.6710(5)
H5_10 H 0.3594 -0.7888 -0.6418
C6_10 C 0.4008(8) -0.7381(6) -0.7278(6)
H6_10 H 0.4509 -0.7618 -0.7372
C8_10 C 0.3107(8) -0.6530(6) -0.7561(5)
H8_10 H 0.2995 -0.6184 -0.7853
C7_10 C 0.3866(8) -0.6889(7) -0.7728(6)
H7_10 H 0.4245 -0.6797 -0.8118

#END
