
#######################################################################
#
#                 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_170622uru1
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z
_cell_length_a                   14.5024(8)
_cell_length_b                   52.491(3)
_cell_length_c                   8.9069(5)
_cell_angle_alpha                90
_cell_angle_beta                 102.2195(12)
_cell_angle_gamma                90
_cell_volume                     6626.72
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C13A C 0.1212(4) 0.02718(10) 1.0726(7)
H13A H 0.1774 0.0188 1.0516
H13B H 0.086 0.0352 0.9783
H13C H 0.0811 0.0146 1.1088
C14A C 0.1882(4) 0.03902(11) 1.3478(7)
H14A H 0.2422 0.0281 1.343
H14B H 0.139 0.0289 1.3801
H14C H 0.2085 0.0528 1.422
C1 C 0.39207(19) 0.14841(5) 0.9732(3)
C2 C 0.31689(19) 0.12915(5) 0.9052(3)
C3 C 0.28737(19) 0.11017(5) 0.9978(4)
H3 H 0.3137 0.1093 1.1048
C4 C 0.2196(2) 0.09310(5) 0.9289(4)
C5 C 0.1803(2) 0.09500(6) 0.7703(4)
C6 C 0.1087(3) 0.07866(7) 0.6915(5)
H6 H 0.0862 0.065 0.7441
C7 C 0.0722(3) 0.08260(8) 0.5399(5)
H7 H 0.0229 0.0718 0.4883
C8 C 0.1051(2) 0.10209(8) 0.4572(4)
H8 H 0.0778 0.1045 0.3515
C9 C 0.1769(2) 0.11764(6) 0.5299(4)
C10 C 0.2143(2) 0.11481(6) 0.6895(4)
C11 C 0.2156(2) 0.06973(7) 1.1599(5)
H11A H 0.2109 0.0856 1.2177
H11B H 0.2823 0.0641 1.1823
C12 C 0.1534(3) 0.04925(7) 1.2063(5)
H12A H 0.0938 0.0581 1.2152
C15 C 0.2017(2) 0.14311(7) 0.3099(4)
C16 C 0.2597(2) 0.16506(6) 0.2756(4)
C17 C 0.2308(3) 0.17733(7) 0.1333(4)
H17 H 0.1803 0.1707 0.0577
C18 C 0.2767(3) 0.19897(7) 0.1057(4)
C19 C 0.3522(3) 0.20820(6) 0.2206(5)
C20 C 0.4006(3) 0.23073(7) 0.2010(5)
H20 H 0.3842 0.2403 0.1086
C21 C 0.4712(3) 0.23850(6) 0.3172(6)
H21 H 0.5024 0.2541 0.3057
C22 C 0.5006(3) 0.22465(6) 0.4535(5)
H22 H 0.5499 0.231 0.5323
C23 C 0.4573(2) 0.20176(5) 0.4728(4)
C24 C 0.3791(3) 0.19390(6) 0.3583(4)
C25 C 0.1856(4) 0.20179(9) -0.1508(5)
C29 C 0.5625(2) 0.18868(5) 0.7155(4)
C30 C 0.6017(2) 0.16597(5) 0.8131(4)
C31 C 0.6820(2) 0.17094(5) 0.9259(4)
H31 H 0.7058 0.1878 0.9414
C32 C 0.7264(2) 0.15144(5) 1.0142(4)
C33 C 0.68807(19) 0.12649(5) 0.9901(3)
C34 C 0.7314(2) 0.10531(5) 1.0728(4)
H34 H 0.7843 0.1076 1.1551
C35 C 0.69657(19) 0.08142(5) 1.0335(4)
H35 H 0.7277 0.067 1.0855
C36 C 0.61592(19) 0.07796(5) 0.9178(4)
H36 H 0.5948 0.0612 0.8889
C37 C 0.56649(18) 0.09846(5) 0.8450(3)
C38 C 0.60502(18) 0.12370(5) 0.8738(3)
C39 C 0.8563(2) 0.17759(6) 1.1335(5)
H39A H 0.8228 0.1905 1.1834
H39B H 0.8593 0.1838 1.0297
C40 C 0.9551(2) 0.17341(7) 1.2282(6)
H40 H 0.9869 0.1602 1.1764
C41 C 1.0092(3) 0.19878(8) 1.2289(6)
H41A H 0.9771 0.2122 1.2752
H41B H 1.0111 0.2035 1.1233
H41C H 1.0737 0.1967 1.2889
C42 C 0.9540(3) 0.16444(8) 1.3880(6)
H42A H 0.9253 0.1775 1.4418
H42B H 1.0188 0.1612 1.4439
H42C H 0.9173 0.1487 1.3827
C43 C 0.41540(19) 0.07776(5) 0.6949(4)
C44 C 0.40696(19) 0.05542(5) 0.7988(4)
C45 C 0.3612(2) 0.03361(5) 0.7236(4)
H45 H 0.34 0.0333 0.6151
C46 C 0.3486(2) 0.01310(5) 0.8116(4)
C47 C 0.3829(2) 0.01367(5) 0.9731(4)
C48 C 0.3752(2) -0.00709(5) 1.0702(4)
H48 H 0.344 -0.0222 1.0281
C49 C 0.4117(2) -0.00561(6) 1.2226(4)
H49 H 0.4068 -0.0199 1.2862
C50 C 0.4570(2) 0.01668(6) 1.2887(4)
H50 H 0.4821 0.0174 1.3961
C51 C 0.4649(2) 0.03745(5) 1.1974(4)
C52 C 0.42691(19) 0.03631(5) 1.0355(4)
C53 C 0.2616(3) -0.01041(6) 0.5973(4)
H53A H 0.3099 -0.0109 0.5337
H53B H 0.2206 0.0046 0.5666
C54 C 0.2035(3) -0.03475(7) 0.5769(5)
H54 H 0.2465 -0.0493 0.6153
C55 C 0.1637(4) -0.03875(7) 0.4051(5)
H55A H 0.115 -0.0259 0.3682
H55B H 0.136 -0.0558 0.3884
H55C H 0.2146 -0.0371 0.3488
C56 C 0.1260(3) -0.03389(9) 0.6701(6)
H56A H 0.1541 -0.0299 0.7775
H56B H 0.0944 -0.0505 0.6642
H56C H 0.0799 -0.0207 0.628
C57 C 0.5607(2) 0.06592(5) 1.3924(4)
C58 C 0.5963(2) 0.09312(5) 1.4050(3)
C59 C 0.6738(2) 0.09951(6) 1.5208(3)
H59 H 0.7034 0.0871 1.593
C60 C 0.70604(19) 0.12412(6) 1.5277(3)
C61 C 0.65878(19) 0.14231(5) 1.4199(3)
C62 C 0.6858(2) 0.16832(5) 1.4170(4)
H62 H 0.738 0.1747 1.4905
C63 C 0.6360(2) 0.18402(6) 1.3078(4)
H63 H 0.6549 0.2013 1.3063
C64 C 0.5569(2) 0.17559(5) 1.1956(4)
H64 H 0.5236 0.187 1.1208
C65 C 0.52983(19) 0.15065(5) 1.1978(3)
C66 C 0.58112(19) 0.13356(5) 1.3096(3)
C67 C 0.8367(2) 0.11421(7) 1.7315(4)
H67A H 0.8652 0.1021 1.6689
H67B H 0.7951 0.1044 1.7853
C68 C 0.9132(2) 0.12679(8) 1.8473(4)
H68 H 0.8828 0.1388 1.9091
C69 C 0.9808(3) 0.14193(8) 1.7727(5)
H69A H 1.0104 0.1305 1.7096
H69B H 1.0296 0.1497 1.8527
H69C H 0.946 0.1553 1.7078
C70 C 0.9642(2) 0.10650(10) 1.9547(4)
H70A H 0.9911 0.0938 1.8954
H70B H 0.9196 0.0981 2.0074
H70C H 1.0149 0.1144 2.0307
N1 N 0.45319(16) 0.13931(4) 1.0982(3)
H1 H 0.4428 0.1234 1.1209
N2 N 0.28219(16) 0.13168(4) 0.7568(3)
N3 N 0.21864(18) 0.13683(5) 0.4592(3)
H3A H 0.2616 0.146 0.5203
N4 N 0.33241(19) 0.17214(5) 0.3848(3)
N5 N 0.48905(18) 0.18493(4) 0.5968(3)
H5 H 0.4577 0.1706 0.5964
N6 N 0.56182(15) 0.14314(4) 0.7837(3)
N7 N 0.48157(15) 0.09665(4) 0.7362(3)
H7A H 0.4674 0.1107 0.6823
N8 N 0.43712(16) 0.05734(4) 0.9491(3)
N9 N 0.50835(17) 0.06039(4) 1.2522(3)
H9 H 0.5004 0.073 1.1857
N10 N 0.55085(16) 0.10892(4) 1.3013(3)
O1 O 0.39622(13) 0.16957(3) 0.9197(2)
O2 O 0.18360(17) 0.07396(4) 0.9997(3)
O3 O 0.14294(17) 0.13294(5) 0.2079(3)
O4 O 0.2550(2) 0.21241(5) -0.0259(3)
O5 O 0.60147(17) 0.20937(4) 0.7448(3)
O6 O 0.80650(14) 0.15341(4) 1.1221(3)
O7 O 0.35858(14) 0.07960(4) 0.5728(2)
O8 O 0.30564(16) -0.00904(4) 0.7574(3)
O9 O 0.58010(17) 0.05119(4) 1.5016(3)
O10 O 0.78146(14) 0.13282(4) 1.6324(3)
C28 C 0.1536(3) 0.24431(8) -0.2740(5)
C13B C 0.0643(5) 0.05244(16) 1.1769(9)
H13D H 0.0495 0.0691 1.2159
H13E H 0.0348 0.039 1.2267
H13F H 0.0401 0.0517 1.0656
C14B C 0.2073(7) 0.02496(17) 1.1944(12)
H14D H 0.172 0.0104 1.2224
H14E H 0.2692 0.0259 1.2644
H14F H 0.2156 0.0228 1.0888
C26A C 0.1644(6) 0.21449(14) -0.3003(9)
H26A H 0.1083 0.207 -0.3716
C27A C 0.2555(4) 0.21143(11) -0.3598(7)
H27A H 0.3091 0.2175 -0.2817
H27B H 0.251 0.2214 -0.454
H27C H 0.2647 0.1934 -0.3816
C26B C 0.2107(7) 0.22184(19) -0.2802(11)
H26B H 0.2793 0.2249 -0.2762
C27B C 0.1560(7) 0.20772(18) -0.4232(11)
H27D H 0.0881 0.2102 -0.4316
H27E H 0.1707 0.1895 -0.4138
H27F H 0.1742 0.2145 -0.5153
C71A C 0.7876(9) 0.23491(19) 0.6819(19)
H71A H 0.7402 0.2215 0.6917
Cl1A Cl 0.8702(3) 0.21912(8) 0.6265(8)
Cl2A Cl 0.7208(2) 0.25685(6) 0.5315(6)
Cl3A Cl 0.8038(3) 0.24979(9) 0.8444(7)
C71B C 0.849(3) 0.2404(8) 0.837(4)
H71B H 0.9057 0.2506 0.8249
Cl1B Cl 0.8635(12) 0.2169(3) 0.733(2)
Cl2B Cl 0.7574(12) 0.2567(4) 0.681(2)
Cl3B Cl 0.8207(14) 0.2568(4) 0.973(2)
H12B H 0.1679 0.0517 1.3202
H25A H 0.1256 0.2004 -0.115
H25B H 0.2058 0.1842 -0.1678
H25C H 0.1202 0.2036 -0.1358
H25D H 0.1985 0.1838 -0.1727
H28A H 0.1394 0.253 -0.3735
H28B H 0.1022 0.2472 -0.2202
H28C H 0.2126 0.251 -0.212
H28D H 0.1828 0.2548 -0.1855
H28E H 0.1491 0.2542 -0.3685
H28F H 0.0903 0.2392 -0.2637

#END
