
#######################################################################
#
#                 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_pea_400_mn_a
_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                   11.4962(7)
_cell_length_b                   11.5340(7)
_cell_length_c                   17.3253(12)
_cell_angle_alpha                80.403(3)
_cell_angle_beta                 74.081(3)
_cell_angle_gamma                89.993(3)
_cell_volume                     2175.75
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Pb1 Pb 0.74457(3) 0.75485(3) -0.48738(3)
Pb2 Pb 0.75541(3) 0.26106(3) -0.51243(3)
Br1 Br 0.67920(10) 0.69843(9) -0.31323(8)
Br2 Br 0.81528(10) 1.00899(8) -0.50183(7)
Br3 Br 0.81687(10) 0.81259(9) -0.68240(8)
Br4 Br 0.99923(9) 0.68640(8) -0.50193(7)
Br5 Br 0.68457(10) 0.50785(8) -0.49801(7)
Br6 Br 0.82104(10) 0.29148(9) -0.68653(8)
Br7 Br 0.50053(9) 0.18552(9) -0.49790(7)
Br8 Br 0.68293(10) 0.22132(9) -0.31766(8)
Pb1 Pb 0.25543(3) 0.24515(3) -0.51262(3)
Pb2 Pb 0.75541(3) 1.26106(3) -0.51243(3)
Pb2 Pb 1.24459(3) 0.73894(3) -0.48757(3)
Br2 Br 0.81528(10) 0.00899(8) -0.50183(7)
Br4 Br 1.00077(9) 0.31360(8) -0.49807(7)
Br7 Br 0.49947(9) 0.81448(9) -0.50210(7)
Pb2 Pb 0.24459(3) 0.73894(3) -0.48757(3)
Br1 Br 0.32080(10) 0.30157(9) -0.68677(8)
Br2 Br 0.18472(10) -0.00899(8) -0.49817(7)
Br3 Br 0.18313(10) 0.18741(9) -0.31760(8)
Br4 Br 0.00077(9) 0.31360(8) -0.49807(7)
Br5 Br 0.31543(10) 0.49215(8) -0.50199(7)
Br6 Br 0.17896(10) 0.70852(9) -0.31347(8)
Br8 Br 0.31707(10) 0.77868(9) -0.68234(8)
Pb2 Pb 0.24459(3) -0.26106(3) -0.48757(3)
Pb2 Pb -0.24459(3) 0.26106(3) -0.51243(3)
Br2 Br 0.18472(10) 0.99101(8) -0.49817(7)
Br4 Br -0.00077(9) 0.68640(8) -0.50193(7)
Pb1 Pb 0.74457(3) 0.75485(3) 0.51262(3)
Pb2 Pb 0.75541(3) 0.26106(3) 0.48757(3)
Br1 Br 0.67920(10) 0.69843(9) 0.68677(8)
Br2 Br 0.81528(10) 1.00899(8) 0.49817(7)
Br3 Br 0.81687(10) 0.81259(9) 0.31760(8)
Br4 Br 0.99923(9) 0.68640(8) 0.49807(7)
Br5 Br 0.68457(10) 0.50785(8) 0.50199(7)
Br6 Br 0.82104(10) 0.29148(9) 0.31347(8)
Br7 Br 0.50053(9) 0.18552(9) 0.50210(7)
Br8 Br 0.68293(10) 0.22132(9) 0.68234(8)
Pb1 Pb 0.25543(3) 0.24515(3) 0.48738(3)
Pb2 Pb 0.75541(3) 1.26106(3) 0.48757(3)
Pb2 Pb 1.24459(3) 0.73894(3) 0.51243(3)
Br2 Br 0.81528(10) 0.00899(8) 0.49817(7)
Br4 Br 1.00077(9) 0.31360(8) 0.50193(7)
Br7 Br 0.49947(9) 0.81448(9) 0.49790(7)
Pb2 Pb 0.24459(3) 0.73894(3) 0.51243(3)
Br1 Br 0.32080(10) 0.30157(9) 0.31323(8)
Br2 Br 0.18472(10) -0.00899(8) 0.50183(7)
Br3 Br 0.18313(10) 0.18741(9) 0.68240(8)
Br4 Br 0.00077(9) 0.31360(8) 0.50193(7)
Br5 Br 0.31543(10) 0.49215(8) 0.49801(7)
Br6 Br 0.17896(10) 0.70852(9) 0.68653(8)
Br8 Br 0.31707(10) 0.77868(9) 0.31766(8)
Pb2 Pb 0.24459(3) -0.26106(3) 0.51243(3)
Pb2 Pb -0.24459(3) 0.26106(3) 0.48757(3)
Br2 Br 0.18472(10) 0.99101(8) 0.50183(7)
Br4 Br -0.00077(9) 0.68640(8) 0.49807(7)
N1 N 0.3576(8) 0.9536(8) -0.3469(6)
H1A H 0.308956 0.887677 -0.323391
H1B H 0.385676 0.954993 -0.401533
H1C H 0.314489 1.018476 -0.337529
C11 C 0.3345(10) 0.8755(10) -0.1668(8)
C12 C 0.3824(12) 0.7710(10) -0.1394(8)
H12 H 0.467459 0.762597 -0.153264
C13 C 0.3038(12) 0.6793(11) -0.0916(8)
H13 H 0.335139 0.607446 -0.072132
C14 C 0.1789(12) 0.6919(11) -0.0718(9)
H14 H 0.124991 0.628695 -0.039581
C15 C 0.1344(12) 0.7970(11) -0.0996(8)
H15 H 0.049406 0.805012 -0.087896
C16 C 0.2113(11) 0.8899(10) -0.1437(8)
H16 H 0.180101 0.963970 -0.158457
C17 C 0.4182(11) 0.9732(10) -0.2206(7)
H17A H 0.489018 0.980773 -0.199347
H17B H 0.376029 1.047981 -0.219131
C18 C 0.4633(11) 0.9529(10) -0.3107(8)
H18A H 0.524190 1.015858 -0.342989
H18B H 0.502158 0.876465 -0.312444
N1 N 0.3576(8) 0.9536(8) 0.6531(6)
H1A H 0.308956 0.887677 0.676609
H1B H 0.385676 0.954993 0.598467
H1C H 0.314489 1.018476 0.662471
C11 C 0.3345(10) 0.8755(10) 0.8332(8)
C12 C 0.3824(12) 0.7710(10) 0.8606(8)
H12 H 0.467459 0.762597 0.846736
C13 C 0.3038(12) 0.6793(11) 0.9084(8)
H13 H 0.335139 0.607446 0.927868
C14 C 0.1789(12) 0.6919(11) 0.9282(9)
H14 H 0.124991 0.628695 0.960419
C15 C 0.1344(12) 0.7970(11) 0.9004(8)
H15 H 0.049406 0.805012 0.912104
C16 C 0.2113(11) 0.8899(10) 0.8563(8)
H16 H 0.180101 0.963970 0.841543
C17 C 0.4182(11) 0.9732(10) 0.7794(7)
H17A H 0.489018 0.980773 0.800653
H17B H 0.376029 1.047981 0.780869
C18 C 0.4633(11) 0.9529(10) 0.6893(8)
H18A H 0.524190 1.015858 0.657011
H18B H 0.502158 0.876465 0.687556
N1 N 0.6424(8) 0.0464(8) 0.3469(6)
H1A H 0.691044 0.112323 0.323391
H1B H 0.614324 0.045007 0.401533
H1C H 0.685511 -0.018476 0.337529
C11 C 0.6655(10) 0.1245(10) 0.1668(8)
C12 C 0.6176(12) 0.2290(10) 0.1394(8)
H12 H 0.532541 0.237403 0.153264
C13 C 0.6962(12) 0.3207(11) 0.0916(8)
H13 H 0.664861 0.392554 0.072132
C14 C 0.8211(12) 0.3081(11) 0.0718(9)
H14 H 0.875009 0.371305 0.039581
C15 C 0.8656(12) 0.2030(11) 0.0996(8)
H15 H 0.950594 0.194988 0.087896
C16 C 0.7887(11) 0.1101(10) 0.1437(8)
H16 H 0.819899 0.036030 0.158457
C17 C 0.5818(11) 0.0268(10) 0.2206(7)
H17A H 0.510982 0.019227 0.199347
H17B H 0.623971 -0.047981 0.219131
C18 C 0.5367(11) 0.0471(10) 0.3107(8)
H18A H 0.475810 -0.015858 0.342989
H18B H 0.497842 0.123535 0.312444
N2 N 0.0652(8) 0.9428(7) 0.3483(6)
H2A H -0.001125 0.915434 0.336600
H2B H 0.051824 0.932708 0.403300
H2C H 0.130575 0.902455 0.326437
C21 C 0.1587(10) 1.0328(9) 0.1697(8)
C22 C 0.1214(11) 0.9414(10) 0.1372(8)
H22 H 0.037290 0.921030 0.151010
C23 C 0.1994(12) 0.8802(11) 0.0867(9)
H23 H 0.169904 0.818480 0.066002
C24 C 0.3202(12) 0.9082(11) 0.0662(8)
H24 H 0.374426 0.864075 0.031683
C25 C 0.3674(11) 0.9992(11) 0.0940(7)
H25 H 0.451699 1.019583 0.076766
C26 C 0.2868(10) 1.0600(10) 0.1480(8)
H26 H 0.317067 1.119314 0.170440
C27 C 0.0721(10) 1.0977(10) 0.2304(8)
H27A H 0.084928 1.183517 0.210185
H27B H -0.012366 1.075214 0.233383
C28 C 0.0888(11) 1.0717(9) 0.3128(8)
H28A H 0.032842 1.118112 0.348774
H28B H 0.172628 1.095536 0.310287
N2 N 0.9348(8) 0.0572(7) -0.3483(6)
H2A H 1.001125 0.084566 -0.336600
H2B H 0.948176 0.067292 -0.403300
H2C H 0.869425 0.097545 -0.326437
C21 C 0.8413(10) -0.0328(9) -0.1697(8)
C22 C 0.8786(11) 0.0586(10) -0.1372(8)
H22 H 0.962710 0.078970 -0.151010
C23 C 0.8006(12) 0.1198(11) -0.0867(9)
H23 H 0.830096 0.181520 -0.066002
C24 C 0.6798(12) 0.0918(11) -0.0662(8)
H24 H 0.625574 0.135925 -0.031683
C25 C 0.6326(11) 0.0008(11) -0.0940(7)
H25 H 0.548301 -0.019583 -0.076766
C26 C 0.7132(10) -0.0600(10) -0.1480(8)
H26 H 0.682933 -0.119314 -0.170440
C27 C 0.9279(10) -0.0977(10) -0.2304(8)
H27A H 0.915072 -0.183517 -0.210185
H27B H 1.012366 -0.075214 -0.233383
C28 C 0.9112(11) -0.0717(9) -0.3128(8)
H28A H 0.967158 -0.118112 -0.348774
H28B H 0.827372 -0.095536 -0.310287
N2 N 0.9348(8) 0.0572(7) 0.6517(6)
H2A H 1.001125 0.084566 0.663400
H2B H 0.948176 0.067292 0.596700
H2C H 0.869425 0.097545 0.673563
C21 C 0.8413(10) -0.0328(9) 0.8303(8)
C22 C 0.8786(11) 0.0586(10) 0.8628(8)
H22 H 0.962710 0.078970 0.848990
C23 C 0.8006(12) 0.1198(11) 0.9133(9)
H23 H 0.830096 0.181520 0.933998
C24 C 0.6798(12) 0.0918(11) 0.9338(8)
H24 H 0.625574 0.135925 0.968317
C25 C 0.6326(11) 0.0008(11) 0.9060(7)
H25 H 0.548301 -0.019583 0.923234
C26 C 0.7132(10) -0.0600(10) 0.8520(8)
H26 H 0.682933 -0.119314 0.829560
C27 C 0.9279(10) -0.0977(10) 0.7696(8)
H27A H 0.915072 -0.183517 0.789815
H27B H 1.012366 -0.075214 0.766617
C28 C 0.9112(11) -0.0717(9) 0.6872(8)
H28A H 0.967158 -0.118112 0.651226
H28B H 0.827372 -0.095536 0.689713
N3 N 0.5665(7) 0.6324(7) 0.3477(6)
H3A H 0.626512 0.686773 0.318689
H3B H 0.566390 0.619238 0.401028
H3C H 0.493752 0.659499 0.343506
C31 C 0.6635(10) 0.6322(10) 0.1694(8)
C32 C 0.6207(11) 0.7391(10) 0.1348(8)
H32 H 0.536517 0.749192 0.142647
C33 C 0.7012(13) 0.8238(11) 0.0916(9)
H33 H 0.673433 0.899935 0.077616
C34 C 0.8261(12) 0.8063(11) 0.0655(8)
H34 H 0.881084 0.865968 0.029517
C35 C 0.8649(11) 0.6996(11) 0.0941(8)
H35 H 0.948708 0.684866 0.078268
C36 C 0.7841(11) 0.6133(10) 0.1456(9)
H36 H 0.812810 0.539853 0.164714
C37 C 0.5755(10) 0.5391(10) 0.2262(8)
H37A H 0.589345 0.463775 0.205545
H37B H 0.492117 0.561185 0.226861
C38 C 0.5872(11) 0.5208(9) 0.3152(8)
H38A H 0.527132 0.459015 0.350257
H38B H 0.669046 0.494508 0.315565
N3 N 0.4335(7) 0.3676(7) -0.3477(6)
H3A H 0.373488 0.313227 -0.318689
H3B H 0.433610 0.380762 -0.401028
H3C H 0.506248 0.340501 -0.343506
C31 C 0.3365(10) 0.3678(10) -0.1694(8)
C32 C 0.3793(11) 0.2609(10) -0.1348(8)
H32 H 0.463483 0.250808 -0.142647
C33 C 0.2988(13) 0.1762(11) -0.0916(9)
H33 H 0.326567 0.100065 -0.077616
C34 C 0.1739(12) 0.1937(11) -0.0655(8)
H34 H 0.118916 0.134032 -0.029517
C35 C 0.1351(11) 0.3004(11) -0.0941(8)
H35 H 0.051292 0.315134 -0.078268
C36 C 0.2159(11) 0.3867(10) -0.1456(9)
H36 H 0.187190 0.460147 -0.164714
C37 C 0.4245(10) 0.4609(10) -0.2262(8)
H37A H 0.410655 0.536225 -0.205545
H37B H 0.507883 0.438815 -0.226861
C38 C 0.4128(11) 0.4792(9) -0.3152(8)
H38A H 0.472868 0.540985 -0.350257
H38B H 0.330954 0.505492 -0.315565
N3 N 0.4335(7) 0.3676(7) 0.6523(6)
H3A H 0.373488 0.313227 0.681311
H3B H 0.433610 0.380762 0.598972
H3C H 0.506248 0.340501 0.656494
C31 C 0.3365(10) 0.3678(10) 0.8306(8)
C32 C 0.3793(11) 0.2609(10) 0.8652(8)
H32 H 0.463483 0.250808 0.857353
C33 C 0.2988(13) 0.1762(11) 0.9084(9)
H33 H 0.326567 0.100065 0.922384
C34 C 0.1739(12) 0.1937(11) 0.9345(8)
H34 H 0.118916 0.134032 0.970483
C35 C 0.1351(11) 0.3004(11) 0.9059(8)
H35 H 0.051292 0.315134 0.921732
C36 C 0.2159(11) 0.3867(10) 0.8544(9)
H36 H 0.187190 0.460147 0.835286
C37 C 0.4245(10) 0.4609(10) 0.7738(8)
H37A H 0.410655 0.536225 0.794455
H37B H 0.507883 0.438815 0.773139
C38 C 0.4128(11) 0.4792(9) 0.6848(8)
H38A H 0.472868 0.540985 0.649743
H38B H 0.330954 0.505492 0.684435
N4 N 0.8590(8) 0.4695(7) -0.3478(5)
H4A H 0.812127 0.401688 -0.335524
H4B H 0.887724 0.490353 -0.402856
H4C H 0.813816 0.527747 -0.327081
C41 C 0.8383(11) 0.4571(10) -0.1686(8)
C42 C 0.8784(11) 0.5503(10) -0.1405(8)
H42 H 0.962672 0.570654 -0.155867
C43 C 0.7989(12) 0.6157(11) -0.0902(9)
H43 H 0.830101 0.679268 -0.072154
C44 C 0.6766(12) 0.5897(11) -0.0664(9)
H44 H 0.623085 0.632653 -0.030572
C45 C 0.6317(12) 0.4972(11) -0.0965(8)
H45 H 0.546967 0.479809 -0.082272
C46 C 0.7119(11) 0.4304(10) -0.1474(8)
H46 H 0.681371 0.368282 -0.167155
C47 C 0.9225(10) 0.3888(9) -0.2274(7)
H47A H 0.994383 0.369274 -0.207700
H47B H 0.880058 0.313676 -0.226593
C48 C 0.9632(11) 0.4507(10) -0.3113(8)
H48A H 1.024081 0.404305 -0.344034
H48B H 1.002330 0.527758 -0.312719
N4 N 0.8590(8) 0.4695(7) 0.6522(5)
H4A H 0.812127 0.401688 0.664476
H4B H 0.887724 0.490353 0.597144
H4C H 0.813816 0.527747 0.672919
C41 C 0.8383(11) 0.4571(10) 0.8314(8)
C42 C 0.8784(11) 0.5503(10) 0.8595(8)
H42 H 0.962672 0.570654 0.844133
C43 C 0.7989(12) 0.6157(11) 0.9098(9)
H43 H 0.830101 0.679268 0.927846
C44 C 0.6766(12) 0.5897(11) 0.9336(9)
H44 H 0.623085 0.632653 0.969428
C45 C 0.6317(12) 0.4972(11) 0.9035(8)
H45 H 0.546967 0.479809 0.917728
C46 C 0.7119(11) 0.4304(10) 0.8526(8)
H46 H 0.681371 0.368282 0.832845
C47 C 0.9225(10) 0.3888(9) 0.7726(7)
H47A H 0.994383 0.369274 0.792300
H47B H 0.880058 0.313676 0.773407
C48 C 0.9632(11) 0.4507(10) 0.6887(8)
H48A H 1.024081 0.404305 0.655966
H48B H 1.002330 0.527758 0.687281
N4 N 0.1410(8) 0.5305(7) 0.3478(5)
H4A H 0.187873 0.598312 0.335524
H4B H 0.112276 0.509647 0.402856
H4C H 0.186184 0.472253 0.327081
C41 C 0.1617(11) 0.5429(10) 0.1686(8)
C42 C 0.1216(11) 0.4497(10) 0.1405(8)
H42 H 0.037328 0.429346 0.155867
C43 C 0.2011(12) 0.3843(11) 0.0902(9)
H43 H 0.169899 0.320732 0.072154
C44 C 0.3234(12) 0.4103(11) 0.0664(9)
H44 H 0.376915 0.367347 0.030572
C45 C 0.3683(12) 0.5028(11) 0.0965(8)
H45 H 0.453033 0.520191 0.082272
C46 C 0.2881(11) 0.5696(10) 0.1474(8)
H46 H 0.318629 0.631718 0.167155
C47 C 0.0775(10) 0.6112(9) 0.2274(7)
H47A H 0.005617 0.630726 0.207700
H47B H 0.119942 0.686324 0.226593
C48 C 0.0368(11) 0.5493(10) 0.3113(8)
H48A H -0.024081 0.595695 0.344034
H48B H -0.002330 0.472242 0.312719

#END
