
#######################################################################
#
#                 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_pa_pure_100k
_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                   11.5284(7)
_cell_length_b                   11.5361(7)
_cell_length_c                   17.3101(11)
_cell_angle_alpha                73.977(3)
_cell_angle_beta                 80.337(3)
_cell_angle_gamma                89.930(3)
_cell_volume                     2178.82
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Pb1 Pb 0.25492(3) 0.74425(3) -0.48698(2)
Pb2 Pb 0.76138(3) 0.75569(3) -0.51289(2)
Br1 Br 0.18596(8) 0.99930(7) -0.50198(7)
Br2 Br 0.31317(8) 0.81746(8) -0.68297(7)
Br3 Br 0.00824(7) 0.68418(8) -0.49815(7)
Br4 Br 0.31489(8) 0.49927(7) -0.50193(6)
Br5 Br 0.19825(8) 0.67829(9) -0.31261(7)
Br6 Br 0.50915(8) 0.81610(8) -0.50185(7)
Br7 Br 0.79178(8) 0.82199(9) -0.68718(7)
Br8 Br 0.72151(8) 0.68245(8) -0.31721(7)
Pb2 Pb -0.23862(3) 0.75569(3) -0.51289(2)
Pb2 Pb 0.23862(3) 0.24431(3) -0.48711(2)
Pb2 Pb 0.23862(3) 1.24431(3) -0.48711(2)
Br1 Br 0.81404(8) 1.00070(7) -0.49802(7)
Br3 Br 1.00824(7) 0.68418(8) -0.49815(7)
Br4 Br 0.68511(8) 0.50073(7) -0.49807(6)
Pb1 Pb 0.74508(3) 0.25575(3) -0.51302(2)
Br1 Br 0.81404(8) 0.00070(7) -0.49802(7)
Br2 Br 0.68683(8) 0.18254(8) -0.31703(7)
Br3 Br 0.99176(7) 0.31582(8) -0.50185(7)
Br5 Br 0.80175(8) 0.32171(9) -0.68739(7)
Br6 Br 0.49085(8) 0.18390(8) -0.49815(7)
Br7 Br 0.20822(8) 0.17801(9) -0.31282(7)
Br8 Br 0.27849(8) 0.31755(8) -0.68279(7)
Pb2 Pb 1.23862(3) 0.24431(3) -0.48711(2)
Pb2 Pb 0.76138(3) -0.24431(3) -0.51289(2)
Br1 Br 0.18596(8) -0.00070(7) -0.50198(7)
Br3 Br -0.00824(7) 0.31582(8) -0.50185(7)
Pb1 Pb 0.25492(3) 0.74425(3) 0.51302(2)
Pb2 Pb 0.76138(3) 0.75569(3) 0.48711(2)
Br1 Br 0.18596(8) 0.99930(7) 0.49802(7)
Br2 Br 0.31317(8) 0.81746(8) 0.31703(7)
Br3 Br 0.00824(7) 0.68418(8) 0.50185(7)
Br4 Br 0.31489(8) 0.49927(7) 0.49807(6)
Br5 Br 0.19825(8) 0.67829(9) 0.68739(7)
Br6 Br 0.50915(8) 0.81610(8) 0.49815(7)
Br7 Br 0.79178(8) 0.82199(9) 0.31282(7)
Br8 Br 0.72151(8) 0.68245(8) 0.68279(7)
Pb2 Pb -0.23862(3) 0.75569(3) 0.48711(2)
Pb2 Pb 0.23862(3) 0.24431(3) 0.51289(2)
Pb2 Pb 0.23862(3) 1.24431(3) 0.51289(2)
Br1 Br 0.81404(8) 1.00070(7) 0.50198(7)
Br3 Br 1.00824(7) 0.68418(8) 0.50185(7)
Br4 Br 0.68511(8) 0.50073(7) 0.50193(6)
Pb1 Pb 0.74508(3) 0.25575(3) 0.48698(2)
Br1 Br 0.81404(8) 0.00070(7) 0.50198(7)
Br2 Br 0.68683(8) 0.18254(8) 0.68297(7)
Br3 Br 0.99176(7) 0.31582(8) 0.49815(7)
Br5 Br 0.80175(8) 0.32171(9) 0.31261(7)
Br6 Br 0.49085(8) 0.18390(8) 0.50185(7)
Br7 Br 0.20822(8) 0.17801(9) 0.68718(7)
Br8 Br 0.27849(8) 0.31755(8) 0.31721(7)
Pb2 Pb 1.23862(3) 0.24431(3) 0.51289(2)
Pb2 Pb 0.76138(3) -0.24431(3) 0.48711(2)
Br1 Br 0.18596(8) -0.00070(7) 0.49802(7)
Br3 Br -0.00824(7) 0.31582(8) 0.49815(7)
N1 N 0.4543(7) 0.3573(7) -0.3474(6)
H1A H 0.519142 0.314144 -0.338244
H1B H 0.455422 0.385391 -0.402149
H1C H 0.388253 0.309032 -0.323690
C11 C 0.3765(9) 0.3352(10) -0.1672(8)
C12 C 0.2692(10) 0.3791(11) -0.1389(8)
H12 H 0.258785 0.463618 -0.153548
C13 C 0.1779(10) 0.3012(13) -0.0899(9)
H13 H 0.106937 0.332330 -0.068919
C14 C 0.1905(11) 0.1772(12) -0.0714(8)
H14 H 0.127549 0.123044 -0.039052
C15 C 0.2958(11) 0.1335(11) -0.1006(8)
H15 H 0.303692 0.048714 -0.089035
C16 C 0.3876(10) 0.2088(10) -0.1452(7)
H16 H 0.460308 0.176379 -0.161815
C17 C 0.4741(9) 0.4204(10) -0.2243(8)
H17A H 0.481218 0.492239 -0.204391
H17B H 0.549597 0.379491 -0.222785
C18 C 0.4542(9) 0.4614(9) -0.3117(7)
H18A H 0.377819 0.500396 -0.313694
H18B H 0.517135 0.521905 -0.344654
N1 N 0.4543(7) 0.3573(7) 0.6526(6)
H1A H 0.519142 0.314144 0.661756
H1B H 0.455422 0.385391 0.597851
H1C H 0.388253 0.309032 0.676310
C11 C 0.3765(9) 0.3352(10) 0.8328(8)
C12 C 0.2692(10) 0.3791(11) 0.8611(8)
H12 H 0.258785 0.463618 0.846452
C13 C 0.1779(10) 0.3012(13) 0.9101(9)
H13 H 0.106937 0.332330 0.931081
C14 C 0.1905(11) 0.1772(12) 0.9286(8)
H14 H 0.127549 0.123044 0.960948
C15 C 0.2958(11) 0.1335(11) 0.8994(8)
H15 H 0.303692 0.048714 0.910965
C16 C 0.3876(10) 0.2088(10) 0.8548(7)
H16 H 0.460308 0.176379 0.838185
C17 C 0.4741(9) 0.4204(10) 0.7757(8)
H17A H 0.481218 0.492239 0.795609
H17B H 0.549597 0.379491 0.777215
C18 C 0.4542(9) 0.4614(9) 0.6883(7)
H18A H 0.377819 0.500396 0.686306
H18B H 0.517135 0.521905 0.655346
N1 N 0.5457(7) 0.6427(7) 0.3474(6)
H1A H 0.480858 0.685856 0.338244
H1B H 0.544578 0.614609 0.402149
H1C H 0.611747 0.690968 0.323690
C11 C 0.6235(9) 0.6648(10) 0.1672(8)
C12 C 0.7308(10) 0.6209(11) 0.1389(8)
H12 H 0.741215 0.536382 0.153548
C13 C 0.8221(10) 0.6988(13) 0.0899(9)
H13 H 0.893063 0.667670 0.068919
C14 C 0.8095(11) 0.8228(12) 0.0714(8)
H14 H 0.872451 0.876956 0.039052
C15 C 0.7042(11) 0.8665(11) 0.1006(8)
H15 H 0.696308 0.951286 0.089035
C16 C 0.6124(10) 0.7912(10) 0.1452(7)
H16 H 0.539692 0.823621 0.161815
C17 C 0.5259(9) 0.5796(10) 0.2243(8)
H17A H 0.518782 0.507761 0.204391
H17B H 0.450403 0.620509 0.222785
C18 C 0.5458(9) 0.5386(9) 0.3117(7)
H18A H 0.622181 0.499604 0.313694
H18B H 0.482865 0.478095 0.344654
N2 N 0.4432(7) 0.0664(7) 0.3475(6)
H2A H 0.404409 0.134046 0.327773
H2B H 0.432051 0.047719 0.402910
H2C H 0.414850 0.004019 0.332318
C21 C 0.5326(9) 0.1628(9) 0.1676(7)
C22 C 0.5596(10) 0.2866(10) 0.1473(8)
H22 H 0.620438 0.316075 0.168691
C23 C 0.4966(11) 0.3670(10) 0.0950(8)
H23 H 0.515491 0.451302 0.080326
C24 C 0.4062(10) 0.3236(12) 0.0646(8)
H24 H 0.362712 0.377952 0.029577
C25 C 0.3803(10) 0.1996(13) 0.0862(9)
H25 H 0.319003 0.169409 0.065479
C26 C 0.4428(10) 0.1202(10) 0.1372(7)
H26 H 0.424127 0.035929 0.151518
C27 C 0.5985(9) 0.0750(9) 0.2272(8)
H27A H 0.576372 -0.008759 0.229094
H27B H 0.684230 0.088577 0.206668
C28 C 0.5722(8) 0.0888(9) 0.3136(8)
H28A H 0.617532 0.030662 0.349145
H28B H 0.597180 0.171302 0.312686
N2 N 0.5568(7) 0.9336(7) -0.3475(6)
H2A H 0.595591 0.865954 -0.327773
H2B H 0.567949 0.952281 -0.402910
H2C H 0.585150 0.995981 -0.332318
C21 C 0.4674(9) 0.8372(9) -0.1676(7)
C22 C 0.4404(10) 0.7134(10) -0.1473(8)
H22 H 0.379562 0.683925 -0.168691
C23 C 0.5034(11) 0.6330(10) -0.0950(8)
H23 H 0.484509 0.548698 -0.080326
C24 C 0.5938(10) 0.6764(12) -0.0646(8)
H24 H 0.637288 0.622048 -0.029577
C25 C 0.6197(10) 0.8004(13) -0.0862(9)
H25 H 0.680997 0.830591 -0.065479
C26 C 0.5572(10) 0.8798(10) -0.1372(7)
H26 H 0.575873 0.964071 -0.151518
C27 C 0.4015(9) 0.9250(9) -0.2272(8)
H27A H 0.423628 1.008759 -0.229094
H27B H 0.315770 0.911423 -0.206668
C28 C 0.4278(8) 0.9112(9) -0.3136(8)
H28A H 0.382468 0.969338 -0.349145
H28B H 0.402820 0.828698 -0.312686
N2 N 0.5568(7) 0.9336(7) 0.6525(6)
H2A H 0.595591 0.865954 0.672227
H2B H 0.567949 0.952281 0.597090
H2C H 0.585150 0.995981 0.667682
C21 C 0.4674(9) 0.8372(9) 0.8324(7)
C22 C 0.4404(10) 0.7134(10) 0.8527(8)
H22 H 0.379562 0.683925 0.831309
C23 C 0.5034(11) 0.6330(10) 0.9050(8)
H23 H 0.484509 0.548698 0.919674
C24 C 0.5938(10) 0.6764(12) 0.9354(8)
H24 H 0.637288 0.622048 0.970423
C25 C 0.6197(10) 0.8004(13) 0.9138(9)
H25 H 0.680997 0.830591 0.934521
C26 C 0.5572(10) 0.8798(10) 0.8628(7)
H26 H 0.575873 0.964071 0.848482
C27 C 0.4015(9) 0.9250(9) 0.7728(8)
H27A H 0.423628 1.008759 0.770906
H27B H 0.315770 0.911423 0.793332
C28 C 0.4278(8) 0.9112(9) 0.6864(8)
H28A H 0.382468 0.969338 0.650855
H28B H 0.402820 0.828698 0.687314
N3 N 0.0297(7) 0.1436(7) 0.3467(5)
H3A H 0.096094 0.192765 0.331284
H3B H 0.013528 0.115714 0.402123
H3C H -0.031746 0.185820 0.328390
C31 C 0.0432(9) 0.1659(9) 0.1678(7)
C32 C 0.0674(9) 0.2898(10) 0.1465(7)
H32 H 0.129600 0.320780 0.165881
C33 C 0.0007(11) 0.3693(11) 0.0965(8)
H33 H 0.018697 0.453764 0.081775
C34 C -0.0915(10) 0.3259(12) 0.0685(8)
H34 H -0.138068 0.379783 0.035731
C35 C -0.1144(10) 0.2003(12) 0.0896(8)
H35 H -0.175603 0.169226 0.069373
C36 C -0.0499(10) 0.1216(10) 0.1391(7)
H36 H -0.068227 0.037244 0.153943
C37 C 0.1134(9) 0.0801(10) 0.2240(8)
H37A H 0.130804 0.008640 0.203707
H37B H 0.189324 0.121054 0.222889
C38 C 0.0480(9) 0.0391(9) 0.3110(9)
H38A H -0.029352 0.000791 0.312206
H38B H 0.093498 -0.021867 0.344376
N3 N 0.9703(7) 0.8564(7) -0.3467(5)
H3A H 0.903906 0.807235 -0.331284
H3B H 0.986472 0.884286 -0.402123
H3C H 1.031746 0.814180 -0.328390
C31 C 0.9568(9) 0.8341(9) -0.1678(7)
C32 C 0.9326(9) 0.7102(10) -0.1465(7)
H32 H 0.870400 0.679220 -0.165881
C33 C 0.9993(11) 0.6307(11) -0.0965(8)
H33 H 0.981303 0.546236 -0.081775
C34 C 1.0915(10) 0.6741(12) -0.0685(8)
H34 H 1.138068 0.620217 -0.035731
C35 C 1.1144(10) 0.7997(12) -0.0896(8)
H35 H 1.175603 0.830774 -0.069373
C36 C 1.0499(10) 0.8784(10) -0.1391(7)
H36 H 1.068227 0.962756 -0.153943
C37 C 0.8866(9) 0.9199(10) -0.2240(8)
H37A H 0.869196 0.991360 -0.203707
H37B H 0.810676 0.878946 -0.222889
C38 C 0.9520(9) 0.9609(9) -0.3110(9)
H38A H 1.029352 0.999209 -0.312206
H38B H 0.906502 1.021867 -0.344376
N3 N 0.9703(7) 0.8564(7) 0.6533(5)
H3A H 0.903906 0.807235 0.668716
H3B H 0.986472 0.884286 0.597877
H3C H 1.031746 0.814180 0.671610
C31 C 0.9568(9) 0.8341(9) 0.8322(7)
C32 C 0.9326(9) 0.7102(10) 0.8535(7)
H32 H 0.870400 0.679220 0.834119
C33 C 0.9993(11) 0.6307(11) 0.9035(8)
H33 H 0.981303 0.546236 0.918225
C34 C 1.0915(10) 0.6741(12) 0.9315(8)
H34 H 1.138068 0.620217 0.964269
C35 C 1.1144(10) 0.7997(12) 0.9104(8)
H35 H 1.175603 0.830774 0.930627
C36 C 1.0499(10) 0.8784(10) 0.8609(7)
H36 H 1.068227 0.962756 0.846057
C37 C 0.8866(9) 0.9199(10) 0.7760(8)
H37A H 0.869196 0.991360 0.796293
H37B H 0.810676 0.878946 0.777111
C38 C 0.9520(9) 0.9609(9) 0.6890(9)
H38A H 1.029352 0.999209 0.687794
H38B H 0.906502 1.021867 0.655624
C41 C 0.1316(9) 0.6629(9) 0.1687(7)
C42 C 0.2387(10) 0.6231(10) 0.1378(8)
H42 H 0.252068 0.539228 0.151584
C43 C 0.3259(10) 0.7046(13) 0.0873(9)
H43 H 0.399331 0.676036 0.068010
C44 C 0.3077(10) 0.8273(12) 0.0644(9)
H44 H 0.366544 0.882930 0.028105
C45 C 0.2008(11) 0.8664(10) 0.0960(8)
H45 H 0.188777 0.950542 0.083325
C46 C 0.1135(9) 0.7888(10) 0.1441(7)
H46 H 0.039721 0.818335 0.161714
C47 C 0.0382(9) 0.5747(10) 0.2273(8)
H47A H -0.037319 0.587599 0.206815
H47B H 0.060710 0.491471 0.228529
C48 C 0.0205(8) 0.5870(9) 0.3131(7)
H48A H -0.006516 0.668536 0.313006
H48B H -0.041033 0.526947 0.348599
N4 N 0.1329(7) 0.5676(7) 0.3462(6)
H4A H 0.167622 0.502390 0.334042
H4B H 0.117262 0.554340 0.401280
H4C H 0.182207 0.634187 0.323266
C41 C 0.8684(9) 0.3371(9) -0.1687(7)
C42 C 0.7613(10) 0.3769(10) -0.1378(8)
H42 H 0.747932 0.460772 -0.151584
C43 C 0.6741(10) 0.2954(13) -0.0873(9)
H43 H 0.600669 0.323964 -0.068010
C44 C 0.6923(10) 0.1727(12) -0.0644(9)
H44 H 0.633456 0.117070 -0.028105
C45 C 0.7992(11) 0.1336(10) -0.0960(8)
H45 H 0.811223 0.049458 -0.083325
C46 C 0.8865(9) 0.2112(10) -0.1441(7)
H46 H 0.960279 0.181665 -0.161714
C47 C 0.9618(9) 0.4253(10) -0.2273(8)
H47A H 1.037319 0.412401 -0.206815
H47B H 0.939290 0.508529 -0.228529
C48 C 0.9795(8) 0.4130(9) -0.3131(7)
H48A H 1.006516 0.331464 -0.313006
H48B H 1.041033 0.473053 -0.348599
N4 N 0.8671(7) 0.4324(7) -0.3462(6)
H4A H 0.832378 0.497610 -0.334042
H4B H 0.882738 0.445660 -0.401280
H4C H 0.817793 0.365813 -0.323266
C41 C 0.8684(9) 0.3371(9) 0.8313(7)
C42 C 0.7613(10) 0.3769(10) 0.8622(8)
H42 H 0.747932 0.460772 0.848416
C43 C 0.6741(10) 0.2954(13) 0.9127(9)
H43 H 0.600669 0.323964 0.931990
C44 C 0.6923(10) 0.1727(12) 0.9356(9)
H44 H 0.633456 0.117070 0.971895
C45 C 0.7992(11) 0.1336(10) 0.9040(8)
H45 H 0.811223 0.049458 0.916675
C46 C 0.8865(9) 0.2112(10) 0.8559(7)
H46 H 0.960279 0.181665 0.838286
C47 C 0.9618(9) 0.4253(10) 0.7727(8)
H47A H 1.037319 0.412401 0.793185
H47B H 0.939290 0.508529 0.771471
C48 C 0.9795(8) 0.4130(9) 0.6869(7)
H48A H 1.006516 0.331464 0.686994
H48B H 1.041033 0.473053 0.651401
N4 N 0.8671(7) 0.4324(7) 0.6538(6)
H4A H 0.832378 0.497610 0.665958
H4B H 0.882738 0.445660 0.598720
H4C H 0.817793 0.365813 0.676734

#END
