
#######################################################################
#
#                 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_atat_cycle
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a                   14.5984(5)
_cell_length_b                   16.9665(6)
_cell_length_c                   24.2101(17)
_cell_angle_alpha                94.169(7)
_cell_angle_beta                 106.752(7)
_cell_angle_gamma                103.726(7)
_cell_volume                     5513.45
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl10 Cl 0.71127(16) 0.89518(14) 0.04195(9)
Cl12 Cl 0.80078(18) 0.91003(13) 0.16503(10)
Cl11 Cl 0.88312(18) 0.8362(2) 0.08822(12)
C125 C 0.7760(5) 0.8485(5) 0.0974(3)
H125 H 0.7331 0.7944 0.0972
Cl1A Cl 0.7257(2) 0.23940(18) 0.41257(12)
Cl3 Cl 0.7163(2) 0.35972(16) 0.33763(12)
Cl2 Cl 0.5485(2) 0.29114(19) 0.37252(14)
C131 C 0.6782(6) 0.3225(5) 0.3930(4)
H131 H 0.7032 0.3660 0.4269
O10 O 0.4457(3) 0.8424(3) 0.13093(18)
N10 N 0.4939(4) 0.6110(3) 0.1310(2)
O7 O 0.3897(3) 0.7959(3) 0.4144(2)
C010 C 0.4365(4) 0.6345(4) 0.1615(3)
N8 N 0.6427(4) 0.6397(3) 0.2868(2)
C012 C 0.5329(4) 0.6644(4) 0.1018(3)
O9 O 0.5985(3) 0.8726(3) 0.30009(19)
C015 C 0.4804(5) 0.6225(4) 0.3789(3)
N7 N 0.4392(4) 0.5645(3) 0.4093(2)
C017 C 0.4195(4) 0.7129(4) 0.1626(2)
C018 C 0.5678(5) 0.7395(4) 0.3216(3)
O8 O 0.2279(3) 0.7658(3) 0.24456(19)
N9 N 0.2944(4) 0.5424(3) 0.2543(2)
O12 O 0.6328(3) 0.6789(3) 0.03744(19)
C022 C 0.4635(5) 0.7020(4) 0.3811(3)
N6 N 0.3646(4) 0.4506(3) 0.4641(2)
H6 H 0.4025 0.4497 0.4428
C024 C 0.4647(5) 0.7697(4) 0.1289(3)
C025 C 0.5849(5) 0.6598(4) 0.3188(3)
C027 C 0.4010(5) 0.7202(4) 0.4144(3)
C028 C 0.5093(5) 0.7586(4) 0.3533(3)
H028 H 0.5007 0.8112 0.3559
N3 N 0.2422(4) 0.1453(3) 0.5298(2)
H3 H 0.2659 0.1291 0.5625
C030 C 0.5913(5) 0.6337(5) 0.0659(3)
C031 C 0.1315(5) 0.1216(4) 0.4336(3)
H031 H 0.1617 0.1756 0.4314
N11 N 0.7622(4) 0.5987(4) 0.2316(2)
H11 H 0.7316 0.5706 0.2523
C033 C 0.1170(5) 0.0104(4) 0.4880(3)
N5 N 0.2120(4) 0.4285(4) 0.3065(2)
H5 H 0.2591 0.4302 0.2915
C035 C 0.3143(5) 0.6771(4) 0.2222(3)
C036 C 0.3958(5) 0.5775(4) 0.1931(3)
C037 C 0.9184(6) 0.2936(4) -0.0013(3)
C038 C 0.2375(5) 0.5632(4) 0.2820(3)
C039 C 0.2488(5) 0.6939(4) 0.2513(3)
N12 N 0.5894(4) 0.5553(3) 0.0684(2)
H12 H 0.5574 0.5324 0.0904
C041 C 0.5417(5) 0.6004(4) 0.3485(3)
N1 N 0.1437(5) -0.0257(4) 0.5399(3)
N4 N 0.0278(4) 0.1111(3) 0.3362(2)
H4 H -0.0217 0.0832 0.3070
O1 O -0.1034(4) -0.1306(3) 0.3500(2)
O3 O 0.2036(4) 0.0192(3) 0.5859(2)
O16 O 1.1651(3) 0.3690(3) 0.1821(2)
C047 C 0.3583(4) 0.7337(4) 0.1924(3)
H047 H 0.3468 0.7853 0.1923
O6 O 0.2924(4) 0.5383(3) 0.5033(2)
C049 C 0.3351(5) 0.3779(4) 0.4855(3)
C050 C 0.6144(5) 0.7992(4) 0.2915(3)
C051 C 0.3360(5) 0.5987(4) 0.2243(3)
C052 C 0.1651(5) 0.0928(4) 0.4850(3)
N15 N 1.1335(5) 0.3319(4) 0.1317(3)
O2 O -0.1079(3) -0.0311(3) 0.2990(2)
C055 C 1.0389(5) 0.3380(4) 0.0920(3)
C056 C 0.7324(5) 0.4782(4) -0.0168(3)
O4 O 0.1051(4) -0.0987(3) 0.5383(2)
N13 N 0.7698(4) 0.3446(3) -0.0236(2)
H13 H 0.7456 0.3157 -0.0578
C059 C 0.6565(5) 0.3673(4) 0.0296(3)
C060 C 0.2813(5) 0.2269(4) 0.5206(3)
C061 C 0.1906(5) 0.4993(4) 0.3139(3)
N2 N -0.0727(5) -0.0598(4) 0.3432(3)
C063 C 0.5231(5) 0.7456(4) 0.1004(3)
H063 H 0.5559 0.7812 0.0805
N16 N 0.8894(5) 0.2426(4) -0.0572(3)
C066 C 0.2443(5) 0.2899(4) 0.5360(3)
C067 C 0.0555(5) 0.0762(4) 0.3843(3)
C068 C 0.6690(5) 0.7760(4) 0.2592(3)
H068 H 0.6975 0.8119 0.2377
C069 C 1.0071(5) 0.2927(4) 0.0386(3)
H069 H 1.0452 0.2606 0.0286
C070 C 0.4158(5) 0.4938(4) 0.1915(3)
H07A H 0.3833 0.4620 0.2151
H07B H 0.3907 0.4660 0.1520
H07C H 0.4860 0.5003 0.2064
C071 C 0.3823(5) 0.5859(4) 0.4376(3)
C072 C 0.6808(5) 0.6949(4) 0.2595(3)
C073 C 0.3605(5) 0.6614(4) 0.4428(3)
H073 H 0.3202 0.6713 0.4645
C074 C 0.6898(5) 0.5301(4) 0.0056(3)
H074 H 0.6997 0.5836 -0.0026
C075 C 0.0776(5) 0.1931(5) 0.3317(3)
O11 O 0.7712(4) 0.7153(3) 0.1909(2)
C077 C 0.6310(5) 0.5040(4) 0.0412(3)
N14 N 1.0123(4) 0.4350(4) 0.1626(2)
H14 H 1.0696 0.4382 0.1870
C079 C 0.6156(5) 0.4225(4) 0.0518(3)
H079 H 0.5758 0.4048 0.0748
C080 C 0.7154(5) 0.3964(5) -0.0049(3)
C081 C 0.8246(5) 0.5617(5) 0.2113(3)
C082 C 0.8583(5) 0.3413(4) 0.0122(3)
C083 C 0.0480(5) 0.2606(5) 0.3510(3)
C084 C 0.1568(6) 0.2065(4) 0.3096(3)
C085 C 0.4886(5) 0.9021(4) 0.1007(3)
H08A H 0.4711 0.8795 0.0599
H08B H 0.5604 0.9177 0.1173
C086 C 0.2007(5) 0.2832(5) 0.3032(3)
H086 H 0.2529 0.2916 0.2876
C087 C 0.2112(5) 0.6386(4) 0.2814(3)
H087 H 0.1688 0.6494 0.3014
C088 C 0.9837(5) 0.3870(4) 0.1094(3)
C089 C 0.8859(6) 0.4406(5) 0.2087(3)
O14 O 0.9418(4) 0.2012(4) -0.0666(2)
O5 O 0.1386(4) 0.5135(3) 0.3422(2)
C092 C 0.6377(5) 0.9375(4) 0.2718(3)
H09A H 0.6065 0.9241 0.2299
H09B H 0.7088 0.9460 0.2804
O13 O 0.8120(4) 0.2426(3) -0.0945(2)
C094 C 0.3496(5) 0.2389(4) 0.4896(3)
C096 C 0.7423(5) 0.6713(5) 0.2239(3)
C097 C 0.0100(5) -0.0061(4) 0.3903(3)
C098 C 0.3416(5) 0.5219(5) 0.4723(3)
C099 C 0.8961(5) 0.3880(4) 0.0691(3)
H099 H 0.8594 0.4211 0.0795
C100 C 0.1696(5) 0.3495(4) 0.3193(3)
C101 C 0.8846(5) 0.5972(4) 0.1818(3)
H101 H 0.8837 0.6489 0.1718
C102 C 0.1515(6) 0.7852(4) 0.2645(3)
H10A H 0.1766 0.8039 0.3063
H10B H 0.0957 0.7370 0.2566
C103 C 0.5578(5) 0.5176(4) 0.3467(3)
H10C H 0.6014 0.5136 0.3242
H10D H 0.5873 0.5083 0.3857
H10E H 0.4953 0.4772 0.3291
C104 C 0.9484(5) 0.5567(5) 0.1662(3)
C105 C 0.0956(5) 0.3377(4) 0.3454(3)
H105 H 0.0782 0.3828 0.3593
C16C C 0.9501(5) 0.4803(5) 0.1795(3)
O15 O 1.1807(4) 0.2925(3) 0.1130(2)
C108 C 0.2722(5) 0.3647(4) 0.5180(3)
H108 H 0.2474 0.4072 0.5282
C109 C 0.3755(5) 0.3160(4) 0.4724(3)
H109 H 0.4207 0.3257 0.4518
C110 C 0.8254(5) 0.4846(5) 0.2250(3)
H110 H 0.7844 0.4608 0.2458
C111 C 0.0440(5) -0.0353(4) 0.4412(3)
H111 H 0.0152 -0.0895 0.4436
C114 C 0.3447(6) 0.8221(4) 0.4553(4)
H11A H 0.3702 0.8040 0.4924
H11B H 0.2733 0.7986 0.4407
C115 C 0.4500(6) 0.9760(4) 0.1060(3)
H115 H 0.4628 0.9938 0.1476
C117 C 0.3901(5) 0.1711(4) 0.4713(3)
H11C H 0.4357 0.1918 0.4507
H11D H 0.4241 0.1512 0.5053
H11E H 0.3364 0.1271 0.4463
C118 C 0.6156(7) 1.0145(5) 0.2951(4)
H118 H 0.6484 1.0259 0.3374
C119 C 0.8013(5) 0.5074(4) -0.0519(3)
H11F H 0.8242 0.4626 -0.0641
H11G H 0.7661 0.5272 -0.0856
H11H H 0.8571 0.5509 -0.0282
C122 C 1.0130(6) 0.5963(4) 0.1310(3)
H12A H 1.0037 0.6496 0.1252
H12B H 1.0815 0.6017 0.1518
H12C H 0.9945 0.5626 0.0938
C123 C 0.3693(7) 0.9152(5) 0.4631(4)
H123 H 0.4410 0.9367 0.4709
C124 C -0.0387(6) 0.2470(4) 0.3767(3)
H12D H -0.0633 0.1895 0.3774
H12E H -0.0157 0.2763 0.4157
H12F H -0.0910 0.2667 0.3529
C126 C 0.1693(5) 0.2751(4) 0.5681(3)
H12G H 0.1516 0.3250 0.5754
H12H H 0.1111 0.2333 0.5449
H12I H 0.1973 0.2576 0.6046
C127 C 0.6405(5) 0.2823(4) 0.0448(3)
H12J H 0.6738 0.2521 0.0259
H12K H 0.6667 0.2850 0.0863
H12L H 0.5706 0.2553 0.0319
C128 C 0.6611(7) 1.0864(5) 0.2691(4)
H12M H 0.7307 1.0913 0.2769
H12N H 0.6288 1.0776 0.2277
H12O H 0.6525 1.1359 0.2862
C129 C 0.1182(7) 0.8541(6) 0.2316(4)
H129 H 0.0816 0.8303 0.1908
C130 C 0.1926(6) 0.1359(5) 0.2927(4)
H13A H 0.1535 0.0862 0.3001
H13B H 0.1864 0.1316 0.2520
H13C H 0.2610 0.1445 0.3153
C132 C 0.8846(6) 0.3539(5) 0.2225(3)
H13D H 0.9310 0.3345 0.2078
H13E H 0.9029 0.3547 0.2640
H13F H 0.8191 0.3179 0.2044
C133 C 0.3441(7) 0.9449(5) 0.5160(4)
H13G H 0.3802 0.9257 0.5497
H13H H 0.3620 1.0039 0.5224
H13I H 0.2741 0.9242 0.5094
C134 C 0.0469(6) 0.8821(5) 0.2587(4)
H13J H -0.0063 0.8356 0.2576
H13K H 0.0819 0.9071 0.2985
H13L H 0.0203 0.9213 0.2371
C137 C 0.2005(9) 0.9236(7) 0.2325(5)
H13M H 0.2444 0.9045 0.2153
H13N H 0.1748 0.9630 0.2108
H13O H 0.2364 0.9489 0.2721
C138 C 0.5087(7) 1.0469(5) 0.0823(4)
H13P H 0.5785 1.0580 0.1028
H13Q H 0.4968 1.0313 0.0414
H13R H 0.4873 1.0953 0.0881
C139 C 0.5069(8) 1.0037(5) 0.2843(4)
H13S H 0.4809 0.9576 0.3014
H13T H 0.4968 1.0524 0.3016
H13U H 0.4732 0.9941 0.2431
C141 C 0.3393(7) 0.9538(5) 0.0766(4)
H14A H 0.3158 1.0015 0.0804
H14B H 0.3245 0.9338 0.0360
H14C H 0.3072 0.9120 0.0947
C200 C 0.3183(10) 0.9408(6) 0.4082(4)
H20A H 0.3384 0.9194 0.3771
H20B H 0.2478 0.9199 0.3994
H20C H 0.3357 0.9996 0.4124

#END
