#######################################################################
#
# CIF containing the lowest energy predicted crystal structures of CC5RS.
# Structures are ordered in increasing lattice energy.
#
#######################################################################

data_frm_0001
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n a 21'
_symmetry_Int_Tables_number      33
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,1/2+z
3 1/2+x,1/2-y,z
4 1/2-x,1/2+y,1/2+z
_cell_length_a                   21.5883
_cell_length_b                   31.2153
_cell_length_c                   21.4613
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     14462.5
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.165215 0.4172 0.256342
N2 N 0.269928 0.49031 -0.00705353
N3 N 0.225067 0.338189 0.320328
N4 N 0.492902 0.265177 0.231321
N5 N 0.428984 0.667162 -0.0115927
N6 N 0.171705 0.40804 -0.267245
N7 N 0.507296 0.0883847 0.0717942
N8 N 0.254927 0.347646 -0.345996
N9 N 0.507038 0.265306 -0.231443
N10 N 0.570877 0.667163 0.0119072
N11 N 0.729968 0.490328 0.00717585
N12 N 0.492679 0.088421 -0.0721087
N13 N 0.744996 0.347491 0.345964
N14 N 0.834694 0.417363 -0.256299
N15 N 0.774858 0.338379 -0.320371
N16 N 0.828207 0.407934 0.267278
C1 C 0.157869 0.402548 0.319832
C2 C 0.256274 0.477165 0.0547864
C3 C 0.215779 0.435695 0.241137
C4 C 0.228739 0.450248 0.177333
C5 C 0.196918 0.461585 0.0700537
C6 C 0.0929718 0.412272 0.34605
C7 C 0.287368 0.466467 0.162121
C8 C 0.301432 0.479362 0.101742
C9 C 0.183678 0.448051 0.130088
C10 C 0.0807432 0.377656 0.396547
C11 C 0.16162 0.35282 0.323807
C12 C 0.430692 0.278309 0.241241
C13 C 0.243271 0.319713 0.27047
C14 C 0.30739 0.305173 0.26137
C15 C 0.411892 0.293867 0.299902
C16 C 0.131629 0.343069 0.387354
C17 C 0.326096 0.288986 0.203436
C18 C 0.386878 0.276113 0.19301
C19 C 0.351501 0.307379 0.309509
C20 C 0.473312 0.700771 -0.0242792
C21 C 0.308746 0.526324 -0.0175337
C22 C 0.427883 0.634526 -0.0474824
C23 C 0.386285 0.597933 -0.0371792
C24 C 0.302605 0.563412 0.0193829
C25 C 0.445104 0.745812 -0.0170171
C26 C 0.391457 0.561234 -0.074456
C27 C 0.353868 0.525699 -0.0646228
C28 C 0.341065 0.598368 0.0100103
C29 C 0.49992 0.77576 0.000216296
C30 C 0.153849 0.37974 -0.317462
C31 C 0.248099 0.465823 -0.0583018
C32 C 0.184579 0.391695 -0.214253
C33 C 0.205487 0.417499 -0.160976
C34 C 0.227752 0.486302 -0.113112
C35 C 0.0989718 0.397367 -0.355467
C36 C 0.224781 0.397339 -0.105938
C37 C 0.246404 0.420908 -0.0554452
C38 C 0.207373 0.462514 -0.163635
C39 C 0.105742 0.377867 -0.421689
C40 C 0.522623 0.054793 0.028045
C41 C 0.505713 0.229187 0.192967
C42 C 0.54281 0.121031 0.075118
C43 C 0.530011 0.157608 0.11628
C44 C 0.468724 0.192087 0.196841
C45 C 0.513719 0.00974099 0.0558995
C46 C 0.567287 0.194319 0.113399
C47 C 0.555204 0.22984 0.150552
C48 C 0.480412 0.157146 0.158785
C49 C 0.499998 -0.020195 -0.000216296
C50 C 0.20622 0.375971 -0.367001
C51 C 0.457532 0.289809 -0.256495
C52 C 0.306738 0.363987 -0.329811
C53 C 0.358299 0.338166 -0.305553
C54 C 0.404386 0.269347 -0.280298
C55 C 0.171864 0.358364 -0.424436
C56 C 0.411736 0.358309 -0.282798
C57 C 0.460493 0.334724 -0.257998
C58 C 0.355529 0.293151 -0.303852
C59 C 0.526542 0.700761 0.0246303
C60 C 0.691142 0.526333 0.0176951
C61 C 0.571984 0.634508 0.0477615
C62 C 0.613589 0.597924 0.0374185
C63 C 0.697276 0.563441 -0.0191811
C64 C 0.554741 0.745809 0.0174171
C65 C 0.608425 0.561206 0.0746554
C66 C 0.646021 0.52568 0.0647835
C67 C 0.658809 0.598388 -0.00977047
C68 C 0.477359 0.0548054 -0.028396
C69 C 0.494234 0.229286 -0.193128
C70 C 0.457158 0.121065 -0.075397
C71 C 0.46995 0.157665 -0.116519
C72 C 0.53123 0.192191 -0.197052
C73 C 0.486271 0.00976851 -0.0562995
C74 C 0.432666 0.194371 -0.113598
C75 C 0.444743 0.229912 -0.150713
C76 C 0.519549 0.157229 -0.159025
C77 C 0.793698 0.37581 0.366999
C78 C 0.542403 0.289681 0.256399
C79 C 0.693182 0.363835 0.329796
C80 C 0.641626 0.338022 0.30551
C81 C 0.595553 0.269212 0.28018
C82 C 0.828057 0.358177 0.424415
C83 C 0.588186 0.358172 0.282777
C84 C 0.539433 0.334596 0.257951
C85 C 0.644405 0.293008 0.30376
C86 C 0.894175 0.377688 0.421689
C87 C 0.842044 0.402744 -0.319805
C88 C 0.743624 0.477217 -0.0546783
C89 C 0.784128 0.435846 -0.241074
C90 C 0.771164 0.450364 -0.177254
C91 C 0.802983 0.461649 -0.0699626
C92 C 0.906939 0.412488 -0.346012
C93 C 0.712532 0.466571 -0.162025
C94 C 0.698466 0.479433 -0.101631
C95 C 0.816225 0.448148 -0.130012
C96 C 0.919174 0.377899 -0.396547
C97 C 0.838302 0.353018 -0.323834
C98 C 0.569245 0.27844 -0.241349
C99 C 0.756658 0.319876 -0.270533
C100 C 0.692542 0.305325 -0.261449
C101 C 0.588043 0.294029 -0.299993
C102 C 0.868296 0.343303 -0.387392
C103 C 0.673839 0.289107 -0.203532
C104 C 0.613059 0.276223 -0.193121
C105 C 0.64843 0.307552 -0.309585
C106 C 0.846069 0.379609 0.317464
C107 C 0.751801 0.465817 0.0583975
C108 C 0.815336 0.391614 0.214268
C109 C 0.794423 0.417444 0.161019
C110 C 0.772144 0.486269 0.11323
C111 C 0.900942 0.397223 0.355488
C112 C 0.775133 0.397311 0.105959
C113 C 0.753505 0.420903 0.0554921
C114 C 0.792528 0.462457 0.163727
H1 H 0.194075 0.41542 0.350887
H2 H 0.252917 0.441518 0.275287
H3 H 0.161509 0.460245 0.0342104
H4 H 0.0896269 0.445012 0.363996
H5 H 0.0596936 0.409554 0.307729
H6 H 0.322907 0.468257 0.197964
H7 H 0.347388 0.491097 0.0906428
H8 H 0.138097 0.435937 0.14193
H9 H 0.0342684 0.364138 0.391371
H10 H 0.133034 0.33995 0.285533
H11 H 0.211678 0.313892 0.231089
H12 H 0.445275 0.295197 0.337653
H13 H 0.113636 0.310322 0.389583
H14 H 0.167595 0.345787 0.423114
H15 H 0.292722 0.287197 0.165545
H16 H 0.400725 0.264395 0.147542
H17 H 0.336944 0.319476 0.354564
H18 H 0.0830104 0.391171 0.443527
H19 H 0.495009 0.69716 -0.0705229
H20 H 0.458656 0.631912 -0.0882239
H21 H 0.267354 0.56436 0.0554109
H22 H 0.420468 0.755945 -0.0590844
H23 H 0.410982 0.744513 0.020693
H24 H 0.426326 0.560217 -0.111019
H25 H 0.359328 0.497325 -0.093216
H26 H 0.33655 0.626902 0.0384664
H27 H 0.487393 0.796735 0.0390675
H28 H 0.143868 0.34702 -0.300812
H29 H 0.181037 0.357 -0.205672
H30 H 0.228207 0.521034 -0.115456
H31 H 0.0544559 0.389952 -0.333575
H32 H 0.1031 0.432319 -0.356806
H33 H 0.223911 0.362547 -0.103083
H34 H 0.262176 0.404685 -0.0136976
H35 H 0.191846 0.478188 -0.205932
H36 H 0.0992 0.402485 -0.457384
H37 H 0.569831 0.058424 0.00910634
H38 H 0.585133 0.123666 0.0467304
H39 H 0.43081 0.191108 0.230022
H40 H 0.553941 -0.000387182 0.0832152
H41 H 0.474202 0.0110188 0.0878404
H42 H 0.605712 0.195358 0.0806316
H43 H 0.58389 0.258224 0.14684
H44 H 0.451917 0.128602 0.161549
H45 H 0.460697 -0.0411843 0.00995732
H46 H 0.223362 0.40868 -0.375983
H47 H 0.315474 0.39868 -0.33282
H48 H 0.402022 0.234615 -0.279999
H49 H 0.196322 0.365774 -0.467779
H50 H 0.170267 0.323411 -0.42039
H51 H 0.414634 0.393101 -0.28348
H52 H 0.500959 0.350934 -0.239591
H53 H 0.314497 0.27749 -0.322036
H54 H 0.0707215 0.353269 -0.430468
H55 H 0.504846 0.697124 0.0708701
H56 H 0.541211 0.631871 0.0885001
H57 H 0.732527 0.56441 -0.0552081
H58 H 0.579375 0.755922 0.0594954
H59 H 0.588864 0.744532 -0.0202943
H60 H 0.573556 0.560167 0.111217
H61 H 0.640567 0.49729 0.0933459
H62 H 0.663319 0.626937 -0.0381956
H63 H 0.512442 0.796756 -0.0386122
H64 H 0.430149 0.0584222 -0.00945348
H65 H 0.414835 0.123682 -0.0470067
H66 H 0.569144 0.191233 -0.230225
H67 H 0.446051 -0.00034938 -0.0836262
H68 H 0.525788 0.0110664 -0.0882391
H69 H 0.394242 0.195389 -0.0808299
H70 H 0.416051 0.258292 -0.14697
H71 H 0.54805 0.128689 -0.16182
H72 H 0.539303 -0.0411754 -0.0104227
H73 H 0.776549 0.408512 0.376017
H74 H 0.68444 0.398526 0.332843
H75 H 0.597924 0.234481 0.279843
H76 H 0.803598 0.365562 0.467766
H77 H 0.829661 0.323227 0.420331
H78 H 0.58528 0.392963 0.283496
H79 H 0.498964 0.350811 0.239561
H80 H 0.68544 0.277342 0.321927
H81 H 0.929201 0.353089 0.430442
H82 H 0.805835 0.415629 -0.350846
H83 H 0.746988 0.441683 -0.275217
H84 H 0.838393 0.460294 -0.0341207
H85 H 0.910277 0.445238 -0.363922
H86 H 0.940218 0.409754 -0.307695
H87 H 0.676992 0.468375 -0.197866
H88 H 0.652507 0.491158 -0.0905196
H89 H 0.861809 0.436044 -0.141867
H90 H 0.965652 0.364383 -0.391386
H91 H 0.866891 0.340132 -0.285574
H92 H 0.788253 0.314038 -0.231158
H93 H 0.554659 0.295375 -0.337743
H94 H 0.886295 0.310559 -0.389656
H95 H 0.832329 0.346035 -0.423149
H96 H 0.707213 0.287302 -0.165643
H97 H 0.599215 0.26448 -0.147666
H98 H 0.662985 0.319674 -0.354627
H99 H 0.916905 0.391439 -0.443513
H100 H 0.856056 0.346899 0.300779
H101 H 0.818885 0.356925 0.205649
H102 H 0.771682 0.521001 0.115612
H103 H 0.945459 0.389823 0.333589
H104 H 0.896807 0.432173 0.356865
H105 H 0.776009 0.36252 0.103066
H106 H 0.737737 0.4047 0.0137268
H107 H 0.808051 0.478111 0.206041
H108 H 0.900713 0.402288 0.457411

#END

data_frm_0002
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n a 21'
_symmetry_Int_Tables_number      33
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,1/2+z
3 1/2+x,1/2-y,z
4 1/2-x,1/2+y,1/2+z
_cell_length_a                   23.6739
_cell_length_b                   28.6551
_cell_length_c                   21.5563
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     14623.3
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.20214 0.413747 0.265525
N2 N 0.290146 0.493315 0.000104842
N3 N 0.258498 0.327692 0.327361
N4 N 0.500094 0.248128 0.230475
N5 N 0.434998 0.685954 -0.0094724
N6 N 0.193267 0.403636 -0.255708
N7 N 0.508695 0.0554905 0.071372
N8 N 0.266882 0.337814 -0.336639
N9 N 0.499909 0.248132 -0.230479
N10 N 0.564995 0.685954 0.00948275
N11 N 0.709857 0.493316 -0.000100806
N12 N 0.491308 0.0554918 -0.0713823
N13 N 0.733121 0.337808 0.336638
N14 N 0.797863 0.413752 -0.265523
N15 N 0.741505 0.327699 -0.327362
N16 N 0.806737 0.403632 0.255709
C1 C 0.197243 0.397798 0.328935
C2 C 0.279451 0.479006 0.0620771
C3 C 0.247801 0.43389 0.248801
C4 C 0.25781 0.44973 0.184906
C5 C 0.225784 0.462053 0.0791256
C6 C 0.138831 0.40841 0.35704
C7 C 0.310827 0.467388 0.167917
C8 C 0.321942 0.48142 0.107389
C9 C 0.215409 0.447326 0.139295
C10 C 0.129108 0.370719 0.407695
C11 C 0.200765 0.343641 0.332801
C12 C 0.443686 0.262437 0.242272
C13 C 0.273681 0.307551 0.277196
C14 C 0.331866 0.291711 0.266147
C15 C 0.4282 0.279389 0.301234
C16 C 0.175226 0.333028 0.396978
C17 C 0.347282 0.274054 0.207912
C18 C 0.402383 0.260023 0.195646
C19 C 0.373428 0.294115 0.312673
C20 C 0.475048 0.722562 -0.0234989
C21 C 0.325235 0.532547 -0.011553
C22 C 0.432987 0.65039 -0.0451305
C23 C 0.395353 0.610543 -0.0335636
C24 C 0.320678 0.57296 0.0253472
C25 C 0.449543 0.771631 -0.0154213
C26 C 0.399011 0.570547 -0.070803
C27 C 0.365031 0.531842 -0.059832
C28 C 0.355477 0.611029 0.014805
C29 C 0.500002 0.804254 7.09769e-006
C30 C 0.175561 0.372782 -0.305103
C31 C 0.268798 0.466625 -0.0501981
C32 C 0.20649 0.385839 -0.203358
C33 C 0.227059 0.41396 -0.151013
C34 C 0.248698 0.488924 -0.104116
C35 C 0.124472 0.391981 -0.341223
C36 C 0.2462 0.392009 -0.0968362
C37 C 0.267329 0.417695 -0.0472806
C38 C 0.228697 0.462989 -0.153741
C39 C 0.128772 0.370726 -0.407324
C40 C 0.52143 0.018883 0.0273726
C41 C 0.510681 0.208897 0.191924
C42 C 0.541163 0.091055 0.0735509
C43 C 0.530666 0.130902 0.114891
C44 C 0.477082 0.168493 0.196958
C45 C 0.514092 -0.0301862 0.0553931
C46 C 0.564564 0.170898 0.110835
C47 C 0.554607 0.209603 0.14817
C48 C 0.48666 0.130415 0.158735
C49 C 0.500002 -0.0628089 -7.09769e-006
C50 C 0.221895 0.368669 -0.356028
C51 C 0.454075 0.274823 -0.253874
C52 C 0.314566 0.355611 -0.322158
C53 C 0.362237 0.32749 -0.299619
C54 C 0.404967 0.252525 -0.275887
C55 C 0.188961 0.349471 -0.412106
C56 C 0.411595 0.34944 -0.278652
C57 C 0.456731 0.323753 -0.255476
C58 C 0.359761 0.27846 -0.297818
C59 C 0.524955 0.722562 0.0235105
C60 C 0.674768 0.532547 0.0115583
C61 C 0.567016 0.650389 0.0451397
C62 C 0.604641 0.610542 0.0335715
C63 C 0.679325 0.572961 -0.0253405
C64 C 0.55046 0.771631 0.0154345
C65 C 0.600992 0.570545 0.0708096
C66 C 0.634972 0.531851 0.0598373
C67 C 0.644526 0.611029 -0.0147971
C68 C 0.478574 0.0188834 -0.0273842
C69 C 0.489323 0.2089 -0.191929
C70 C 0.45884 0.0910564 -0.0735601
C71 C 0.469338 0.130904 -0.114899
C72 C 0.522922 0.168497 -0.196964
C73 C 0.485912 -0.0301852 -0.0554063
C74 C 0.43544 0.170901 -0.110841
C75 C 0.445397 0.209605 -0.148176
C76 C 0.513344 0.130418 -0.158743
C77 C 0.778108 0.368663 0.356028
C78 C 0.545928 0.274818 0.253871
C79 C 0.685437 0.355606 0.322158
C80 C 0.637766 0.327484 0.299617
C81 C 0.595037 0.25252 0.275883
C82 C 0.811043 0.349464 0.412105
C83 C 0.588408 0.349435 0.278651
C84 C 0.543273 0.323748 0.255475
C85 C 0.640242 0.278455 0.297815
C86 C 0.871232 0.370719 0.407324
C87 C 0.802761 0.397804 -0.328934
C88 C 0.720553 0.479007 -0.0620735
C89 C 0.752202 0.433895 -0.248799
C90 C 0.742194 0.449734 -0.184903
C91 C 0.774219 0.462055 -0.0791227
C92 C 0.861172 0.408417 -0.357039
C93 C 0.689176 0.467391 -0.167913
C94 C 0.678062 0.481422 -0.107385
C95 C 0.784595 0.447328 -0.139292
C96 C 0.870895 0.370727 -0.407695
C97 C 0.799239 0.343648 -0.332802
C98 C 0.556318 0.262441 -0.242276
C99 C 0.726323 0.307556 -0.277198
C100 C 0.668137 0.291716 -0.266149
C101 C 0.571804 0.279395 -0.301237
C102 C 0.824778 0.333035 -0.396979
C103 C 0.652722 0.274057 -0.207915
C104 C 0.59762 0.260026 -0.19565
C105 C 0.626575 0.294121 -0.312676
C106 C 0.824443 0.372777 0.305103
C107 C 0.731205 0.466624 0.0502013
C108 C 0.793514 0.385835 0.203358
C109 C 0.772944 0.413957 0.151014
C110 C 0.751305 0.488922 0.10412
C111 C 0.875531 0.391975 0.341224
C112 C 0.753803 0.392007 0.0968369
C113 C 0.732664 0.417695 0.0472821
C114 C 0.771306 0.462996 0.153744
H1 H 0.231127 0.411829 0.358701
H2 H 0.282612 0.440239 0.281626
H3 H 0.192492 0.460583 0.0445681
H4 H 0.136298 0.444074 0.374992
H5 H 0.107426 0.405439 0.319963
H6 H 0.34423 0.469346 0.202474
H7 H 0.363509 0.494189 0.0949072
H8 H 0.174201 0.434129 0.152504
H9 H 0.0866095 0.355992 0.404007
H10 H 0.173631 0.32961 0.295616
H11 H 0.243763 0.301201 0.238994
H12 H 0.459705 0.280859 0.337753
H13 H 0.158885 0.297364 0.399778
H14 H 0.209018 0.335999 0.431436
H15 H 0.315786 0.272096 0.171253
H16 H 0.413711 0.247254 0.149982
H17 H 0.361442 0.307311 0.357948
H18 H 0.132512 0.385445 0.454372
H19 H 0.493523 0.718618 -0.0701848
H20 H 0.459884 0.647529 -0.0866414
H21 H 0.289571 0.574003 0.0623029
H22 H 0.425905 0.782662 -0.0565093
H23 H 0.419513 0.77023 0.0231689
H24 H 0.429769 0.569434 -0.108277
H25 H 0.369195 0.500928 -0.0884333
H26 H 0.352172 0.642122 0.0432473
H27 H 0.489684 0.827119 0.0390461
H28 H 0.16693 0.337158 -0.288201
H29 H 0.203502 0.348038 -0.194702
H30 H 0.249059 0.526754 -0.106476
H31 H 0.0845175 0.383912 -0.31804
H32 H 0.128206 0.43005 -0.342695
H33 H 0.24548 0.354109 -0.093948
H34 H 0.282883 0.400037 -0.00621674
H35 H 0.213363 0.480061 -0.195363
H36 H 0.1218 0.397527 -0.442645
H37 H 0.563929 0.0228282 0.00705042
H38 H 0.578935 0.0939171 0.0439809
H39 H 0.443471 0.167439 0.231152
H40 H 0.551531 -0.0412165 0.0813149
H41 H 0.478984 -0.0287854 0.0884116
H42 H 0.598664 0.172012 0.0770385
H43 H 0.580649 0.240517 0.143571
H44 H 0.460767 0.0993217 0.162387
H45 H 0.464464 -0.0856741 0.0113618
H46 H 0.23727 0.404293 -0.365524
H47 H 0.322443 0.393412 -0.325441
H48 H 0.402811 0.214694 -0.2755
H49 H 0.210029 0.357531 -0.45601
H50 H 0.187611 0.311402 -0.408012
H51 H 0.414221 0.38734 -0.279437
H52 H 0.494133 0.341411 -0.238441
H53 H 0.32185 0.261389 -0.314624
H54 H 0.0966056 0.343926 -0.414952
H55 H 0.50648 0.718617 0.0701962
H56 H 0.54012 0.647527 0.0866505
H57 H 0.710432 0.574005 -0.0622963
H58 H 0.574098 0.782661 0.0565228
H59 H 0.58049 0.77023 -0.0231557
H60 H 0.570234 0.569432 0.108284
H61 H 0.630808 0.500926 0.0884376
H62 H 0.647832 0.642123 -0.0432384
H63 H 0.510319 0.82712 -0.039031
H64 H 0.436075 0.0228283 -0.00706183
H65 H 0.421069 0.0939179 -0.04399
H66 H 0.556533 0.167444 -0.231159
H67 H 0.448473 -0.041215 -0.0813285
H68 H 0.52102 -0.0287838 -0.0884248
H69 H 0.40134 0.172013 -0.077045
H70 H 0.419354 0.240519 -0.143576
H71 H 0.539246 0.0993248 -0.162396
H72 H 0.53554 -0.0856738 -0.0113768
H73 H 0.762733 0.404287 0.365526
H74 H 0.67756 0.393406 0.325442
H75 H 0.597193 0.214689 0.275495
H76 H 0.789974 0.357532 0.45601
H77 H 0.812392 0.311395 0.40801
H78 H 0.585783 0.387335 0.279438
H79 H 0.50587 0.341406 0.23844
H80 H 0.678154 0.261383 0.314621
H81 H 0.903398 0.343919 0.414951
H82 H 0.768877 0.411835 -0.358699
H83 H 0.717391 0.440245 -0.281624
H84 H 0.807512 0.460584 -0.0445651
H85 H 0.863705 0.444081 -0.374989
H86 H 0.892578 0.405446 -0.319961
H87 H 0.655774 0.469349 -0.202471
H88 H 0.636495 0.494191 -0.0949031
H89 H 0.825803 0.434132 -0.152502
H90 H 0.913394 0.356 -0.404007
H91 H 0.826372 0.329616 -0.295618
H92 H 0.75624 0.301206 -0.238996
H93 H 0.540298 0.280866 -0.337756
H94 H 0.841118 0.297372 -0.399781
H95 H 0.790986 0.336007 -0.431437
H96 H 0.684217 0.2721 -0.171257
H97 H 0.586293 0.247257 -0.149987
H98 H 0.638562 0.307318 -0.35795
H99 H 0.867491 0.385454 -0.454371
H100 H 0.833064 0.337153 0.2882
H101 H 0.796502 0.348035 0.194701
H102 H 0.750945 0.526753 0.106482
H103 H 0.915486 0.383916 0.318041
H104 H 0.871798 0.430044 0.342697
H105 H 0.754523 0.354107 0.0939475
H106 H 0.71712 0.400037 0.00621772
H107 H 0.78664 0.480058 0.195366
H108 H 0.878204 0.397519 0.442645

#END

data_frm_0003
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n a 21'
_symmetry_Int_Tables_number      33
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,1/2+z
3 1/2+x,1/2-y,z
4 1/2-x,1/2+y,1/2+z
_cell_length_a                   21.8234
_cell_length_b                   28.8538
_cell_length_c                   23.3116
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     14679
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.49 0.431968 0.0659254
N2 N 0.498037 0.240651 0.213108
N3 N 0.509993 0.431969 -0.0659207
N4 N 0.501951 0.240653 -0.213107
N5 N 0.244417 0.15158 0.30936
N6 N 0.759333 0.161631 0.304699
N7 N 0.755568 0.151579 -0.30936
N8 N 0.820968 0.0761616 0.247982
N9 N 0.72763 -0.00285321 0.00182819
N10 N 0.165208 0.0862222 0.233912
N11 N 0.272351 -0.0028495 -0.00182999
N12 N 0.834776 0.0862191 -0.233913
N13 N 0.240653 0.161639 -0.304698
N14 N 0.429409 -0.194158 0.00822985
N15 N 0.570567 -0.194159 -0.00823453
N16 N 0.179015 0.0761692 -0.247983
C1 C 0.476536 0.46832 0.0251474
C2 C 0.486861 0.279605 0.177384
C3 C 0.454761 0.396646 0.067677
C4 C 0.465808 0.357069 0.105982
C5 C 0.523273 0.319747 0.182313
C6 C 0.48427 0.517052 0.0511139
C7 C 0.429072 0.317353 0.101962
C8 C 0.43958 0.278913 0.136569
C9 C 0.513198 0.357553 0.146898
C10 C 0.499998 0.549454 3.21728e-006
C11 C 0.523458 0.46832 -0.0251422
C12 C 0.513118 0.279607 -0.177382
C13 C 0.545231 0.396646 -0.0676728
C14 C 0.534184 0.357069 -0.105979
C15 C 0.476717 0.319749 -0.18231
C16 C 0.515726 0.517052 -0.051108
C17 C 0.570919 0.317353 -0.101959
C18 C 0.560409 0.278913 -0.136567
C19 C 0.486793 0.357555 -0.146894
C20 C 0.195457 0.12095 0.326922
C21 C 0.448139 0.214137 0.234372
C22 C 0.296247 0.133914 0.296367
C23 C 0.348151 0.161843 0.275913
C24 C 0.394688 0.236287 0.254327
C25 C 0.159275 0.140011 0.378499
C26 C 0.401852 0.140039 0.256925
C27 C 0.451008 0.165553 0.235875
C28 C 0.345479 0.210535 0.274218
C29 C 0.0940308 0.118902 0.373578
C30 C 0.821922 0.145796 0.310202
C31 C 0.559141 0.226448 0.224493
C32 C 0.743272 0.181633 0.258182
C33 C 0.680248 0.19736 0.247489
C34 C 0.575458 0.209603 0.279135
C35 C 0.84911 0.156326 0.36975
C36 C 0.663992 0.214898 0.193513
C37 C 0.604315 0.228833 0.18172
C38 C 0.634786 0.194975 0.290162
C39 C 0.899049 0.118895 0.38004
C40 C 0.804527 0.120948 -0.326921
C41 C 0.551848 0.214139 -0.234371
C42 C 0.703738 0.133914 -0.296367
C43 C 0.651835 0.161843 -0.275913
C44 C 0.605299 0.236288 -0.254325
C45 C 0.840711 0.140009 -0.378499
C46 C 0.598133 0.14004 -0.256925
C47 C 0.548978 0.165555 -0.235875
C48 C 0.654508 0.210536 -0.274217
C49 C 0.905954 0.118899 -0.373578
C50 C 0.825774 0.0920062 0.306651
C51 C 0.738744 0.0113584 0.0592179
C52 C 0.771564 0.0561704 0.232145
C53 C 0.761227 0.0404347 0.172968
C54 C 0.796822 0.0282023 0.0754315
C55 C 0.888912 0.0814654 0.333122
C56 C 0.703853 0.022898 0.156823
C57 C 0.692287 0.0089635 0.100765
C58 C 0.807583 0.0428296 0.131149
C59 C 0.145605 0.116863 0.27944
C60 C 0.248787 0.0236642 0.0445166
C61 C 0.179965 0.103898 0.185617
C62 C 0.2027 0.0759593 0.137388
C63 C 0.226562 0.00151495 0.0942058
C64 C 0.0898906 0.0978018 0.312427
C65 C 0.223903 0.0977622 0.08745
C66 C 0.247222 0.072258 0.0417998
C67 C 0.204462 0.0272666 0.139923
C68 C 0.854379 0.11686 -0.27944
C69 C 0.751195 0.0236606 -0.044518
C70 C 0.820019 0.103895 -0.185618
C71 C 0.797284 0.0759558 -0.137389
C72 C 0.773419 0.00151141 -0.0942075
C73 C 0.910093 0.0977982 -0.312427
C74 C 0.776081 0.0977586 -0.0874503
C75 C 0.752761 0.0722543 -0.0418005
C76 C 0.79552 0.0272632 -0.139924
C77 C 0.178064 0.145804 -0.310202
C78 C 0.440847 0.226451 -0.224492
C79 C 0.256715 0.18164 -0.258182
C80 C 0.319739 0.197365 -0.247488
C81 C 0.424529 0.209607 -0.279133
C82 C 0.150876 0.156335 -0.36975
C83 C 0.335995 0.214902 -0.193511
C84 C 0.395673 0.228837 -0.181718
C85 C 0.365201 0.19498 -0.290161
C86 C 0.100936 0.118905 -0.38004
C87 C 0.472738 -0.230519 0.0215246
C88 C 0.31032 -0.041804 0.00924312
C89 C 0.426928 -0.158846 0.0411839
C90 C 0.386204 -0.119268 0.0301798
C91 C 0.30567 -0.0819357 -0.0249189
C92 C 0.445137 -0.279241 0.0138465
C93 C 0.389874 -0.0795418 0.0646372
C94 C 0.353097 -0.0411118 0.0542056
C95 C 0.343328 -0.119752 -0.0148832
C96 C 0.499986 -0.311644 -3.21728e-006
C97 C 0.527237 -0.230519 -0.0215298
C98 C 0.68966 -0.041807 -0.00924553
C99 C 0.573048 -0.158846 -0.041188
C100 C 0.613773 -0.119269 -0.0301833
C101 C 0.694309 -0.0819391 0.0249159
C102 C 0.554837 -0.279242 -0.0138525
C103 C 0.610105 -0.0795429 -0.0646401
C104 C 0.646883 -0.0411136 -0.054208
C105 C 0.65665 -0.119755 0.0148797
C106 C 0.17421 0.0920145 -0.306652
C107 C 0.261238 0.0113628 -0.0592195
C108 C 0.228419 0.056177 -0.232146
C109 C 0.238756 0.0404406 -0.172969
C110 C 0.20316 0.0282079 -0.0754328
C111 C 0.111071 0.0814749 -0.333123
C112 C 0.296129 0.0229028 -0.156824
C113 C 0.307694 0.00896759 -0.100767
C114 C 0.192399 0.0428358 -0.13115
H1 H 0.430599 0.464401 0.00599302
H2 H 0.414018 0.393807 0.0400181
H3 H 0.559463 0.320785 0.21421
H4 H 0.443449 0.527998 0.0747799
H5 H 0.522091 0.515666 0.0819272
H6 H 0.392358 0.316245 0.0704192
H7 H 0.411366 0.248213 0.132089
H8 H 0.541261 0.388431 0.150492
H9 H 0.538463 0.572157 0.010803
H10 H 0.569395 0.4644 -0.00598792
H11 H 0.585975 0.393806 -0.0400139
H12 H 0.440528 0.320788 -0.214207
H13 H 0.556547 0.527998 -0.0747738
H14 H 0.477905 0.515667 -0.0819213
H15 H 0.607632 0.316244 -0.0704163
H16 H 0.588622 0.248213 -0.132087
H17 H 0.458732 0.388433 -0.150488
H18 H 0.461535 0.572158 -0.0107963
H19 H 0.21206 0.0855583 0.335822
H20 H 0.304781 0.096375 0.299465
H21 H 0.392359 0.273855 0.253941
H22 H 0.181778 0.132004 0.419269
H23 H 0.157854 0.177817 0.374703
H24 H 0.404699 0.102402 0.257683
H25 H 0.491719 0.148016 0.220436
H26 H 0.304223 0.227489 0.289457
H27 H 0.0590682 0.145525 0.38037
H28 H 0.851655 0.159721 0.276045
H29 H 0.776024 0.187938 0.223109
H30 H 0.541005 0.208148 0.312651
H31 H 0.866811 0.191746 0.372478
H32 H 0.812172 0.153386 0.401338
H33 H 0.698454 0.216847 0.159876
H34 H 0.592391 0.241521 0.139405
H35 H 0.647432 0.181871 0.332133
H36 H 0.894988 0.104267 0.423181
H37 H 0.787924 0.0855568 -0.335823
H38 H 0.695203 0.0963747 -0.299466
H39 H 0.60763 0.273856 -0.253939
H40 H 0.818207 0.132003 -0.419269
H41 H 0.842132 0.177815 -0.374702
H42 H 0.595285 0.102403 -0.257683
H43 H 0.508267 0.148018 -0.220436
H44 H 0.695765 0.227489 -0.289456
H45 H 0.940917 0.145521 -0.38037
H46 H 0.788781 0.0780716 0.333904
H47 H 0.733541 0.0498662 0.262204
H48 H 0.833204 0.029657 0.0437444
H49 H 0.891517 0.0460443 0.349738
H50 H 0.923284 0.0844145 0.299092
H51 H 0.667342 0.0209583 0.1885
H52 H 0.647287 -0.003714 0.0888769
H53 H 0.852189 0.0559227 0.143704
H54 H 0.945185 0.133522 0.376985
H55 H 0.136383 0.152244 0.263742
H56 H 0.176805 0.141427 0.177592
H57 H 0.226926 -0.0360537 0.096392
H58 H 0.0467397 0.105809 0.290663
H59 H 0.0939289 0.0599858 0.313815
H60 H 0.223141 0.1354 0.084771
H61 H 0.264424 0.0897953 0.00396172
H62 H 0.18749 0.0103231 0.178284
H63 H 0.0861862 0.0922888 0.406186
H64 H 0.863603 0.152241 -0.263741
H65 H 0.82318 0.141424 -0.177592
H66 H 0.773054 -0.0360572 -0.0963943
H67 H 0.953244 0.105804 -0.290663
H68 H 0.906054 0.0599822 -0.313816
H69 H 0.776844 0.135396 -0.0847708
H70 H 0.735559 0.0897915 -0.00396215
H71 H 0.812491 0.0103197 -0.178286
H72 H 0.913797 0.092286 -0.406186
H73 H 0.148331 0.159729 -0.276045
H74 H 0.223962 0.187944 -0.223108
H75 H 0.458982 0.208152 -0.31265
H76 H 0.133175 0.191756 -0.372477
H77 H 0.187813 0.153395 -0.401338
H78 H 0.301533 0.216842 -0.159874
H79 H 0.407596 0.241524 -0.139403
H80 H 0.352555 0.181877 -0.332132
H81 H 0.104996 0.104278 -0.423181
H82 H 0.492395 -0.2266 0.0648545
H83 H 0.455777 -0.156006 0.0797876
H84 H 0.272227 -0.0829744 -0.0593448
H85 H 0.419153 -0.290197 0.0516412
H86 H 0.412868 -0.277855 -0.0220851
H87 H 0.422932 -0.0784337 0.0995381
H88 H 0.357393 -0.0104019 0.0806967
H89 H 0.339974 -0.15063 -0.0412058
H90 H 0.489105 -0.334347 -0.0361925
H91 H 0.507579 -0.2266 -0.0648597
H92 H 0.5442 -0.156006 -0.0797917
H93 H 0.727751 -0.0829787 0.0593418
H94 H 0.58082 -0.290198 -0.0516472
H95 H 0.587105 -0.277857 0.0220792
H96 H 0.577047 -0.078434 -0.099541
H97 H 0.642588 -0.0104034 -0.0806986
H98 H 0.660002 -0.150633 0.0412018
H99 H 0.510867 -0.334348 0.0361857
H100 H 0.211202 0.0780795 -0.333905
H101 H 0.266442 0.0498726 -0.262205
H102 H 0.166778 0.0296629 -0.0437457
H103 H 0.108465 0.046054 -0.349739
H104 H 0.0766994 0.0844243 -0.299093
H105 H 0.33264 0.0209629 -0.188502
H106 H 0.352694 -0.00371074 -0.0888787
H107 H 0.147794 0.0559298 -0.143705
H108 H 0.0547998 0.133533 -0.376985

#END

data_frm_0004
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_Int_Tables_number      61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 -x,1/2+y,1/2-z
4 1/2+x,1/2-y,-z
5 -x,-y,-z
6 1/2+x,y,1/2-z
7 x,1/2-y,1/2+z
8 1/2-x,1/2+y,z
_cell_length_a                   37.9705
_cell_length_b                   21.4899
_cell_length_c                   37.3389
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     30467.9
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.574027 0.972521 0.120795
N2 N 0.406555 0.984406 0.156434
N3 N 0.630068 0.990735 0.180424
N4 N 0.587219 0.981589 0.348936
N5 N 0.314769 0.729047 0.159462
N6 N 0.326405 1.25174 0.15829
N7 N 0.581088 1.23822 0.440953
N8 N 0.303956 1.31403 0.229747
N9 N 0.36409 1.21592 0.382695
N10 N 0.310179 0.647876 0.228078
N11 N 0.36198 0.75356 0.382506
N12 N 0.513818 1.32033 0.442078
N13 N 0.580505 0.71538 0.431402
N14 N 0.253819 0.914573 0.480663
N15 N 0.26193 1.05765 0.48867
N16 N 0.508987 0.654314 0.451132
C1 C 0.611192 0.957948 0.119767
C2 C 0.443021 0.972209 0.151734
C3 C 0.553599 0.937023 0.138704
C4 C 0.515693 0.94914 0.142565
C5 C 0.463289 1.00897 0.128246
C6 C 0.627035 0.965864 0.0820762
C7 C 0.495272 0.912053 0.165427
C8 C 0.459566 0.923553 0.170351
C9 C 0.498998 0.997905 0.124029
C10 C 0.66664 0.980796 0.0879287
C11 C 0.632882 1.0048 0.142667
C12 C 0.59358 0.993232 0.312056
C13 C 0.611689 1.02674 0.200206
C14 C 0.606074 1.01519 0.238576
C15 C 0.617448 0.955902 0.292731
C16 C 0.670612 0.996188 0.128366
C17 C 0.582835 1.05284 0.258096
C18 C 0.576281 1.04191 0.29419
C19 C 0.623294 0.966427 0.256601
C20 C 0.290094 0.679826 0.167676
C21 C 0.382568 0.934262 0.160778
C22 C 0.310973 0.781596 0.174963
C23 C 0.335412 0.833775 0.169511
C24 C 0.385856 0.880143 0.13973
C25 C 0.278416 0.643775 0.134061
C26 C 0.331912 0.888154 0.189933
C27 C 0.355243 0.93755 0.186031
C28 C 0.362877 0.830677 0.144287
C29 C 0.268376 0.577598 0.147281
C30 C 0.315863 1.3155 0.164505
C31 C 0.394409 1.04674 0.15912
C32 C 0.356978 1.23455 0.168558
C33 C 0.369658 1.17028 0.164743
C34 C 0.362131 1.06429 0.143491
C35 C 0.296638 1.34397 0.132096
C36 C 0.402042 1.15279 0.179694
C37 C 0.41422 1.0919 0.177347
C38 C 0.349887 1.1248 0.146555
C39 C 0.272106 1.39511 0.147622
C40 C 0.572085 1.28788 0.46543
C41 C 0.582063 1.03212 0.372883
C42 C 0.565445 1.18593 0.444304
C43 C 0.571717 1.13336 0.419951
C44 C 0.603116 1.08591 0.3703
C45 C 0.60471 1.32366 0.478701
C46 C 0.551264 1.07928 0.422789
C47 C 0.555964 1.02952 0.399482
C48 C 0.597795 1.13574 0.393222
C49 C 0.59155 1.39014 0.488
C50 C 0.287837 1.31974 0.194824
C51 C 0.347668 1.228 0.34924
C52 C 0.299281 1.26377 0.247366
C53 C 0.315622 1.25243 0.282445
C54 C 0.350523 1.28712 0.333169
C55 C 0.271334 1.38434 0.188736
C56 C 0.312369 1.19406 0.298858
C57 C 0.328369 1.18151 0.331568
C58 C 0.335031 1.29883 0.300247
C59 C 0.307563 0.628485 0.1911
C60 C 0.356732 0.730188 0.347335
C61 C 0.340473 0.661975 0.240519
C62 C 0.34575 0.684499 0.277304
C63 C 0.323318 0.708567 0.336613
C64 C 0.282661 0.572576 0.186151
C65 C 0.379066 0.705062 0.288305
C66 C 0.384578 0.728206 0.322628
C67 C 0.317914 0.686669 0.302141
C68 C 0.550111 1.33929 0.446365
C69 C 0.39849 1.23891 0.389576
C70 C 0.502952 1.30598 0.410776
C71 C 0.466975 1.28386 0.403806
C72 C 0.407554 1.26085 0.423918
C73 C 0.554057 1.39547 0.471659
C74 C 0.457622 1.26297 0.369535
C75 C 0.424068 1.2402 0.362431
C76 C 0.441268 1.28238 0.430921
C77 C 0.573623 0.651861 0.442084
C78 C 0.583747 0.919468 0.361413
C79 C 0.571911 0.732295 0.399788
C80 C 0.576536 0.796342 0.386817
C81 C 0.597509 0.902159 0.395011
C82 C 0.604438 0.623226 0.463248
C83 C 0.563433 0.813583 0.353155
C84 C 0.566565 0.874268 0.34063
C85 C 0.593668 0.841841 0.40755
C86 C 0.587821 0.572634 0.487659
C87 C 0.228551 0.959035 0.494228
C88 C 0.336178 0.792576 0.398444
C89 C 0.259244 0.912326 0.446933
C90 C 0.285344 0.870519 0.430624
C91 C 0.328557 0.787601 0.435263
C92 C 0.2048 0.93124 0.523587
C93 C 0.292596 0.874507 0.393887
C94 C 0.317849 0.836726 0.377932
C95 C 0.303822 0.82627 0.451055
C96 C 0.193287 0.986943 0.547352
C97 C 0.247229 1.0137 0.513899
C98 C 0.347065 1.17746 0.408328
C99 C 0.295332 1.05938 0.484718
C100 C 0.312743 1.10063 0.458796
C101 C 0.31056 1.18301 0.414331
C102 C 0.217417 1.0422 0.536542
C103 C 0.349151 1.09607 0.453162
C104 C 0.366159 1.1333 0.428088
C105 C 0.293729 1.14489 0.438886
C106 C 0.54253 0.648384 0.469159
C107 C 0.39403 0.741269 0.400798
C108 C 0.491683 0.704874 0.45485
C109 C 0.458037 0.716426 0.436566
C110 C 0.409691 0.681922 0.398891
C111 C 0.547444 0.583935 0.486481
C112 C 0.44202 0.775054 0.438864
C113 C 0.41069 0.787805 0.421026
C114 C 0.441257 0.67 0.41621
H1 H 0.616791 0.911032 0.130315
H2 H 0.563423 0.895242 0.152548
H3 H 0.450628 1.04622 0.11343
H4 H 0.622701 0.924712 0.0653785
H5 H 0.613516 1.00477 0.0690494
H6 H 0.507732 0.874282 0.180114
H7 H 0.444354 0.895049 0.188642
H8 H 0.514681 1.02623 0.106044
H9 H 0.674844 1.01986 0.0710944
H10 H 0.622987 1.05176 0.136299
H11 H 0.598729 1.06857 0.189388
H12 H 0.631239 0.918631 0.306435
H13 H 0.686992 1.03717 0.133378
H14 H 0.682603 0.9573 0.142866
H15 H 0.569154 1.09064 0.244592
H16 H 0.557736 1.07084 0.30867
H17 H 0.641567 0.93765 0.241635
H18 H 0.683381 0.941404 0.0805406
H19 H 0.266997 0.697084 0.182606
H20 H 0.289097 0.790568 0.19363
H21 H 0.406656 0.877511 0.119844
H22 H 0.256917 0.66733 0.120018
H23 H 0.300799 0.642001 0.115602
H24 H 0.310921 0.891324 0.20968
H25 H 0.352484 0.978764 0.202529
H26 H 0.365409 0.788914 0.128199
H27 H 0.279856 0.542017 0.129879
H28 H 0.338239 1.34504 0.17262
H29 H 0.375577 1.26721 0.181169
H30 H 0.346845 1.02984 0.128998
H31 H 0.315096 1.36174 0.112041
H32 H 0.281331 1.30699 0.119257
H33 H 0.417636 1.18722 0.193985
H34 H 0.439027 1.07903 0.189641
H35 H 0.325002 1.1384 0.134651
H36 H 0.245752 1.39179 0.13593
H37 H 0.556275 1.27113 0.488261
H38 H 0.546063 1.17749 0.465692
H39 H 0.623623 1.08802 0.350089
H40 H 0.617408 1.30022 0.501292
H41 H 0.623893 1.3249 0.456812
H42 H 0.530867 1.07665 0.443199
H43 H 0.539453 0.988559 0.401695
H44 H 0.613898 1.17727 0.391221
H45 H 0.609333 1.42534 0.47701
H46 H 0.268333 1.2827 0.1898
H47 H 0.282771 1.22568 0.237004
H48 H 0.365046 1.32355 0.346849
H49 H 0.244842 1.3875 0.200144
H50 H 0.287644 1.41868 0.202675
H51 H 0.297578 1.15749 0.285438
H52 H 0.326075 1.13572 0.343515
H53 H 0.337272 1.34422 0.287772
H54 H 0.281811 1.44181 0.141384
H55 H 0.333596 0.618615 0.179265
H56 H 0.364484 0.658367 0.224113
H57 H 0.301746 0.709245 0.355675
H58 H 0.295941 0.528354 0.191525
H59 H 0.261319 0.576972 0.205701
H60 H 0.400879 0.703986 0.269431
H61 H 0.410388 0.744946 0.330431
H62 H 0.292211 0.670169 0.293789
H63 H 0.239869 0.57034 0.14673
H64 H 0.562985 1.34865 0.420439
H65 H 0.52021 1.30905 0.387136
H66 H 0.387828 1.26071 0.444953
H67 H 0.549588 1.43958 0.457736
H68 H 0.533832 1.39162 0.492446
H69 H 0.477187 1.26351 0.348242
H70 H 0.417528 1.22321 0.335917
H71 H 0.448346 1.29913 0.457352
H72 H 0.590796 1.39778 0.516962
H73 H 0.566568 0.622116 0.419097
H74 H 0.560249 0.699541 0.380453
H75 H 0.611198 0.936622 0.411057
H76 H 0.624917 0.604961 0.445502
H77 H 0.6165 0.66025 0.479234
H78 H 0.549961 0.779109 0.336789
H79 H 0.5557 0.886959 0.314797
H80 H 0.604155 0.828432 0.433445
H81 H 0.5981 0.576171 0.514964
H82 H 0.212498 0.979662 0.472661
H83 H 0.244679 0.942203 0.4281
H84 H 0.34231 0.7531 0.451229
H85 H 0.182545 0.905535 0.512255
H86 H 0.220524 0.897888 0.538945
H87 H 0.278682 0.908619 0.377662
H88 H 0.32354 0.841283 0.349613
H89 H 0.297981 0.82266 0.479405
H90 H 0.196057 0.975487 0.575761
H91 H 0.267588 0.99302 0.531297
H92 H 0.313022 1.02946 0.500525
H93 H 0.295666 1.21753 0.399477
H94 H 0.227616 1.06805 0.55956
H95 H 0.203201 1.07552 0.519701
H96 H 0.364295 1.06194 0.468194
H97 H 0.394224 1.1283 0.423656
H98 H 0.265624 1.14893 0.443487
H99 H 0.165562 0.998729 0.543165
H100 H 0.546713 0.685615 0.489045
H101 H 0.501257 0.743051 0.471946
H102 H 0.396775 0.645465 0.383667
H103 H 0.534999 0.581277 0.512875
H104 H 0.534368 0.549553 0.469405
H105 H 0.454668 0.81165 0.454348
H106 H 0.399042 0.833767 0.422609
H107 H 0.453424 0.624417 0.414714
H108 H 0.5942 0.525726 0.478293

#END

data_frm_0005
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_Int_Tables_number      61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 -x,1/2+y,1/2-z
4 1/2+x,1/2-y,-z
5 -x,-y,-z
6 1/2+x,y,1/2-z
7 x,1/2-y,1/2+z
8 1/2-x,1/2+y,z
_cell_length_a                   38.0155
_cell_length_b                   21.5768
_cell_length_c                   37.154
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     30475.7
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.564998 0.991352 0.11583
N2 N 0.402043 1.00058 0.168713
N3 N 0.626504 1.00989 0.169732
N4 N 0.600618 0.999055 0.342605
N5 N 0.312238 0.744935 0.180492
N6 N 0.321427 1.26568 0.179533
N7 N 0.602515 1.25394 0.435921
N8 N 0.305923 1.32692 0.253452
N9 N 0.381223 1.22903 0.399939
N10 N 0.31481 0.663575 0.24936
N11 N 0.381101 0.76853 0.398712
N12 N 0.535431 1.33474 0.444186
N13 N 0.60325 0.733277 0.425023
N14 N 0.282635 0.926694 0.508418
N15 N 0.290858 1.06925 0.515978
N16 N 0.534395 0.671315 0.451951
C1 C 0.60189 0.977372 0.11094
C2 C 0.437875 0.988981 0.160236
C3 C 0.546612 0.955588 0.135738
C4 C 0.509274 0.967097 0.14353
C5 C 0.455528 1.02603 0.13476
C6 C 0.613864 0.985731 0.0716428
C7 C 0.4914 0.929714 0.16839
C8 C 0.456354 0.940619 0.177015
C9 C 0.490646 1.01555 0.126841
C10 C 0.653735 1.00112 0.0734659
C11 C 0.625497 1.02419 0.131723
C12 C 0.603246 1.01098 0.305111
C13 C 0.610029 1.04535 0.191497
C14 C 0.608301 1.03352 0.230404
C15 C 0.625207 0.97426 0.28322
C16 C 0.661609 1.01623 0.113522
C17 C 0.586968 1.07056 0.252413
C18 C 0.584081 1.05933 0.289149
C19 C 0.627406 0.985063 0.246524
C20 C 0.288733 0.695517 0.191112
C21 C 0.37886 0.950266 0.17538
C22 C 0.309768 0.797115 0.196529
C23 C 0.33329 0.849464 0.188704
C24 C 0.380274 0.896556 0.153859
C25 C 0.273975 0.65967 0.15861
C26 C 0.331596 0.903433 0.209627
C27 C 0.354192 0.952989 0.20346
C28 C 0.358098 0.84694 0.160644
C29 C 0.265587 0.593532 0.172683
C30 C 0.311297 1.32898 0.186994
C31 C 0.389974 1.06246 0.172813
C32 C 0.352904 1.24892 0.186605
C33 C 0.365397 1.18511 0.181312
C34 C 0.356278 1.07959 0.160565
C35 C 0.288862 1.35728 0.15665
C36 C 0.399132 1.16805 0.192883
C37 C 0.411262 1.1076 0.18912
C38 C 0.344158 1.13967 0.165045
C39 C 0.265795 1.40776 0.174832
C40 C 0.595773 1.30309 0.461459
C41 C 0.597641 1.04913 0.36721
C42 C 0.587535 1.20161 0.440745
C43 C 0.591585 1.14949 0.415613
C44 C 0.618081 1.10303 0.362604
C45 C 0.629353 1.33911 0.471464
C46 C 0.571772 1.09534 0.420407
C47 C 0.574353 1.046 0.396479
C48 C 0.614843 1.15244 0.386205
C49 C 0.61691 1.40506 0.482302
C50 C 0.286418 1.3326 0.220202
C51 C 0.361538 1.24106 0.368205
C52 C 0.303226 1.27667 0.271421
C53 C 0.322994 1.26538 0.304777
C54 C 0.362534 1.30008 0.352001
C55 C 0.26914 1.39675 0.216001
C56 C 0.32163 1.20709 0.321369
C57 C 0.340816 1.19461 0.352396
C58 C 0.343835 1.31174 0.320705
C59 C 0.30864 0.644465 0.212593
C60 C 0.372499 0.745417 0.364025
C61 C 0.346086 0.67796 0.258717
C62 C 0.354858 0.70022 0.295008
C63 C 0.33833 0.723471 0.356693
C64 C 0.283645 0.588466 0.210057
C65 C 0.388967 0.7211 0.30265
C66 C 0.397737 0.744 0.336461
C67 C 0.329661 0.701827 0.322721
C68 C 0.571839 1.35411 0.444795
C69 C 0.415985 1.25238 0.403334
C70 C 0.521596 1.32051 0.413968
C71 C 0.485251 1.29802 0.410644
C72 C 0.428299 1.27413 0.436802
C73 C 0.578022 1.40995 0.469827
C74 C 0.47266 1.27731 0.377284
C75 C 0.438714 1.25419 0.373569
C76 C 0.462393 1.29599 0.440389
C77 C 0.597739 0.669842 0.436249
C78 C 0.598667 0.937049 0.355268
C79 C 0.59151 0.75021 0.394347
C80 C 0.594548 0.814145 0.381082
C81 C 0.615748 0.919773 0.38739
C82 C 0.630574 0.641627 0.454158
C83 C 0.578124 0.831358 0.34881
C84 C 0.579745 0.891919 0.336139
C85 C 0.61343 0.859573 0.400172
C86 C 0.616702 0.590833 0.480142
C87 C 0.258661 0.970532 0.524707
C88 C 0.356866 0.806913 0.417408
C89 C 0.284694 0.924764 0.474128
C90 C 0.309194 0.883607 0.455027
C91 C 0.352961 0.801602 0.454996
C92 C 0.238089 0.942315 0.556422
C93 C 0.312759 0.887922 0.41756
C94 C 0.336438 0.850758 0.398914
C95 C 0.329771 0.839661 0.473431
C96 C 0.228763 0.99748 0.581518
C97 C 0.278946 1.0251 0.542599
C98 C 0.367007 1.19032 0.427214
C99 C 0.32365 1.07148 0.508595
C100 C 0.338226 1.11297 0.480998
C101 C 0.331299 1.19529 0.436983
C102 C 0.251424 1.05291 0.568373
C103 C 0.373867 1.10899 0.471596
C104 C 0.388122 1.14648 0.44489
C105 C 0.317162 1.15692 0.463162
C106 C 0.569531 0.665764 0.466513
C107 C 0.414806 0.756623 0.413683
C108 C 0.517345 0.721394 0.457585
C109 C 0.482056 0.732549 0.442788
C110 C 0.430435 0.697752 0.410002
C111 C 0.576408 0.601528 0.48315
C112 C 0.466108 0.790695 0.446897
C113 C 0.433171 0.803059 0.432313
C114 C 0.463571 0.686203 0.424047
H1 H 0.608686 0.930651 0.120783
H2 H 0.55793 0.914027 0.148457
H3 H 0.441325 1.06305 0.121354
H4 H 0.608088 0.944794 0.0552767
H5 H 0.598978 1.02437 0.0601079
H6 H 0.505404 0.892174 0.181687
H7 H 0.443174 0.911897 0.196788
H8 H 0.504324 1.0441 0.107327
H9 H 0.660056 1.04025 0.0558926
H10 H 0.614833 1.07087 0.126497
H11 H 0.595907 1.0869 0.182128
H12 H 0.640434 0.93725 0.29541
H13 H 0.678203 1.05726 0.116954
H14 H 0.675132 0.977579 0.126692
H15 H 0.571881 1.10809 0.240421
H16 H 0.566954 1.08779 0.305605
H17 H 0.644203 0.956771 0.229601
H18 H 0.669815 0.962176 0.0642445
H19 H 0.267192 0.71227 0.208455
H20 H 0.289837 0.805619 0.217464
H21 H 0.398985 0.894353 0.131833
H22 H 0.251114 0.682917 0.146837
H23 H 0.294402 0.658343 0.137846
H24 H 0.312677 0.906164 0.231543
H25 H 0.352896 0.993881 0.220345
H26 H 0.359204 0.805482 0.144188
H27 H 0.275422 0.558368 0.154005
H28 H 0.334207 1.35867 0.19289
H29 H 0.372488 1.28163 0.197392
H30 H 0.339807 1.04516 0.147544
H31 H 0.305145 1.37537 0.134754
H32 H 0.27255 1.32033 0.145285
H33 H 0.415901 1.20247 0.205664
H34 H 0.43719 1.09505 0.198835
H35 H 0.318192 1.15293 0.155728
H36 H 0.238466 1.40415 0.165845
H37 H 0.582393 1.28604 0.485869
H38 H 0.570427 1.19279 0.464106
H39 H 0.636449 1.10555 0.340295
H40 H 0.64431 1.31579 0.492681
H41 H 0.646253 1.34076 0.447614
H42 H 0.553534 1.0923 0.442907
H43 H 0.558337 1.00496 0.400286
H44 H 0.630461 1.19404 0.382666
H45 H 0.633345 1.44045 0.469567
H46 H 0.266701 1.29548 0.217088
H47 H 0.28596 1.23858 0.262658
H48 H 0.37816 1.33648 0.364284
H49 H 0.243934 1.39944 0.230138
H50 H 0.286586 1.43108 0.228343
H51 H 0.305766 1.17056 0.309375
H52 H 0.339918 1.14889 0.364462
H53 H 0.344633 1.35707 0.308122
H54 H 0.27462 1.45444 0.167733
H55 H 0.33338 0.635089 0.198066
H56 H 0.368336 0.674819 0.239834
H57 H 0.318779 0.72372 0.377966
H58 H 0.297557 0.544582 0.213951
H59 H 0.264347 0.592405 0.231823
H60 H 0.408787 0.720472 0.281527
H61 H 0.424088 0.760979 0.341649
H62 H 0.303358 0.685075 0.316975
H63 H 0.237225 0.585899 0.175036
H64 H 0.582029 1.36379 0.417569
H65 H 0.536394 1.32397 0.388565
H66 H 0.410772 1.27357 0.459865
H67 H 0.572004 1.4539 0.45649
H68 H 0.559992 1.40569 0.492686
H69 H 0.489988 1.27826 0.353982
H70 H 0.429673 1.23736 0.347689
H71 H 0.471971 1.3126 0.466139
H72 H 0.618993 1.41248 0.51135
H73 H 0.58859 0.640272 0.41392
H74 H 0.57815 0.717558 0.376131
H75 H 0.630777 0.954182 0.402126
H76 H 0.649252 0.623837 0.434272
H77 H 0.643983 0.678564 0.469003
H78 H 0.563274 0.796947 0.333745
H79 H 0.566336 0.904581 0.311456
H80 H 0.62646 0.846195 0.424946
H81 H 0.629593 0.594321 0.506391
H82 H 0.240496 0.990994 0.504843
H83 H 0.268226 0.954442 0.45688
H84 H 0.368354 0.767331 0.469453
H85 H 0.214969 0.916477 0.547315
H86 H 0.255384 0.909221 0.570078
H87 H 0.297177 0.921804 0.402855
H88 H 0.339269 0.855574 0.370013
H89 H 0.326782 0.835793 0.502371
H90 H 0.234369 0.985913 0.609608
H91 H 0.300979 1.00468 0.557836
H92 H 0.342921 1.04183 0.522493
H93 H 0.314882 1.22956 0.423752
H94 H 0.263735 1.07865 0.590413
H95 H 0.2355 1.08602 0.553091
H96 H 0.390543 1.07512 0.484985
H97 H 0.415597 1.14194 0.437553
H98 H 0.289676 1.16052 0.470659
H99 H 0.200744 1.00885 0.580214
H100 H 0.575496 0.702772 0.486071
H101 H 0.528387 0.759431 0.473797
H102 H 0.416251 0.661359 0.396004
H103 H 0.566654 0.598536 0.510814
H104 H 0.561875 0.567223 0.467327
H105 H 0.480064 0.82721 0.461174
H106 H 0.421551 0.848663 0.435216
H107 H 0.4757 0.640996 0.421173
H108 H 0.622305 0.544277 0.47

#END

data_frm_0006
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_Int_Tables_number      61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 -x,1/2+y,1/2-z
4 1/2+x,1/2-y,-z
5 -x,-y,-z
6 1/2+x,y,1/2-z
7 x,1/2-y,1/2+z
8 1/2-x,1/2+y,z
_cell_length_a                   31.3597
_cell_length_b                   31.3606
_cell_length_c                   31.3616
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     30842.8
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.454695 0.301846 0.0515609
N2 N 0.359977 0.140022 0.140016
N3 N 0.421849 0.394249 0.0650912
N4 N 0.283962 0.438728 0.213381
N5 N 0.448447 0.0452992 0.301825
N6 N 0.198158 0.0515568 0.0452962
N7 N 0.0871856 0.478817 0.161805
N8 N 0.10575 0.06508 0.0781376
N9 N 0.0612549 0.213366 0.216021
N10 N 0.434918 0.0781372 0.394228
N11 N 0.286617 0.216013 0.438721
N12 N 0.0212498 0.405887 0.150291
N13 N 0.349702 0.478731 0.405895
N14 N 0.0940938 0.150267 0.478725
N15 N 0.0211627 0.161779 0.412781
N16 N 0.338191 0.412782 0.478819
C1 C 0.476389 0.34159 0.0428355
C2 C 0.382996 0.177016 0.12767
C3 C 0.451017 0.289796 0.0902909
C4 C 0.428133 0.250812 0.102623
C5 C 0.390176 0.185863 0.0842138
C6 C 0.506684 0.338328 0.00432819
C7 C 0.421518 0.241461 0.145831
C8 C 0.398952 0.205411 0.158372
C9 C 0.412009 0.222278 0.0719914
C10 C 0.509695 0.384087 -0.0143731
C11 C 0.444359 0.376814 0.0288298
C12 C 0.308302 0.425629 0.177517
C13 C 0.382585 0.384642 0.0700643
C14 C 0.357351 0.399356 0.106709
C15 C 0.34992 0.441401 0.171319
C16 C 0.473305 0.409964 0.00703647
C17 C 0.31567 0.384346 0.112657
C18 C 0.291498 0.396809 0.14768
C19 C 0.374056 0.428176 0.136744
C20 C 0.457175 0.0236031 0.341566
C21 C 0.372326 0.117002 0.177007
C22 C 0.409714 0.0489767 0.289777
C23 C 0.397379 0.0718626 0.250796
C24 C 0.415786 0.109823 0.185851
C25 C 0.495685 -0.00668954 0.338301
C26 C 0.354167 0.0784765 0.241448
C27 C 0.341624 0.101044 0.2054
C28 C 0.428011 0.0879885 0.222264
C29 C 0.51439 -0.00970319 0.384058
C30 C 0.158413 0.0428292 0.0236017
C31 C 0.322984 0.127674 0.116997
C32 C 0.210205 0.0902886 0.0489758
C33 C 0.249189 0.102623 0.0718603
C34 C 0.31414 0.0842161 0.109815
C35 C 0.161679 0.00432202 -0.00669271
C36 C 0.258546 0.145833 0.0784765
C37 C 0.294587 0.158376 0.101043
C38 C 0.277725 0.0719917 0.0879826
C39 C 0.11592 -0.0143829 -0.00970582
C40 C 0.0412052 0.48172 0.159985
C41 C 0.239379 0.445482 0.209207
C42 C 0.104433 0.464301 0.195724
C43 C 0.150727 0.458544 0.200137
C44 C 0.222838 0.466253 0.172959
C45 C 0.0258763 0.523712 0.139648
C46 C 0.167434 0.438566 0.236471
C47 C 0.210998 0.431641 0.240935
C48 C 0.179296 0.472296 0.168408
C49 C -0.0184845 0.513768 0.120022
C50 C 0.123189 0.0288195 0.0556286
C51 C 0.0743575 0.177503 0.191681
C52 C 0.115355 0.0700525 0.1174
C53 C 0.100648 0.106696 0.142633
C54 C 0.058587 0.171305 0.150065
C55 C 0.09004 0.00702432 0.0266826
C56 C 0.115647 0.112644 0.184312
C57 C 0.10318 0.147667 0.208484
C58 C 0.0718151 0.136741 0.125929
C59 C 0.471182 0.0556307 0.37679
C60 C 0.322484 0.191676 0.425619
C61 C 0.429943 0.1174 0.384624
C62 C 0.393286 0.142632 0.39934
C63 C 0.328683 0.150068 0.441387
C64 C 0.492979 0.026684 0.409936
C65 C 0.387346 0.184313 0.384334
C66 C 0.35232 0.208482 0.3968
C67 C 0.363251 0.125924 0.42816
C68 C 0.0222286 0.447186 0.129816
C69 C 0.0576217 0.25398 0.196315
C70 C 0.0477105 0.377461 0.138023
C71 C 0.0503984 0.335102 0.157875
C72 C 0.0244933 0.282006 0.207951
C73 C -0.02274 0.464443 0.120263
C74 C 0.0828531 0.306785 0.145905
C75 C 0.0868583 0.266983 0.165003
C76 C 0.0212321 0.321941 0.189316
C77 C 0.370179 0.47774 0.447193
C78 C 0.30367 0.442359 0.253993
C79 C 0.36197 0.452263 0.377469
C80 C 0.342115 0.449578 0.335111
C81 C 0.292033 0.475484 0.282021
C82 C 0.379732 0.522716 0.464452
C83 C 0.354085 0.417126 0.306792
C84 C 0.334985 0.413124 0.266982
C85 C 0.310671 0.478743 0.321954
C86 C 0.379976 0.518458 0.513775
C87 C 0.0527945 0.129789 0.477734
C88 C 0.246003 0.196304 0.442352
C89 C 0.122522 0.138001 0.452256
C90 C 0.164881 0.157857 0.44957
C91 C 0.217974 0.207937 0.475477
C92 C 0.0355364 0.120232 0.522709
C93 C 0.193201 0.14589 0.417118
C94 C 0.233013 0.164991 0.413115
C95 C 0.178039 0.189299 0.478737
C96 C -0.0137902 0.119988 0.518442
C97 C 0.0182581 0.159957 0.458759
C98 C 0.0544995 0.20919 0.260601
C99 C 0.0356767 0.1957 0.395537
C100 C 0.0414353 0.200115 0.349246
C101 C 0.0337298 0.172939 0.277138
C102 C -0.0237346 0.139615 0.474085
C103 C 0.0614119 0.236453 0.332542
C104 C 0.0683378 0.240919 0.288981
C105 C 0.0276857 0.168386 0.320677
C106 C 0.34001 0.458761 0.481725
C107 C 0.29079 0.260594 0.445477
C108 C 0.30427 0.395535 0.464304
C109 C 0.299858 0.349243 0.458544
C110 C 0.32704 0.277134 0.466247
C111 C 0.36035 0.474087 0.523717
C112 C 0.263522 0.332536 0.438567
C113 C 0.259058 0.288974 0.43164
C114 C 0.33159 0.320674 0.472293
H1 H 0.493477 0.353814 0.0710374
H2 H 0.464702 0.308314 0.1168
H3 H 0.378392 0.163812 0.060285
H4 H 0.53772 0.325108 0.0132778
H5 H 0.492426 0.316302 -0.0187115
H6 H 0.433591 0.263226 0.169988
H7 H 0.393517 0.199135 0.191929
H8 H 0.417482 0.229228 0.0385611
H9 H 0.506282 0.383467 -0.0490807
H10 H 0.422498 0.362183 0.00546407
H11 H 0.365439 0.364381 0.0470678
H12 H 0.362966 0.464086 0.193954
H13 H 0.45559 0.429901 -0.0154758
H14 H 0.485877 0.431138 0.0317778
H15 H 0.302246 0.361887 0.0898733
H16 H 0.259612 0.384252 0.152125
H17 H 0.406131 0.440168 0.131964
H18 H 0.540708 0.398627 -0.00775608
H19 H 0.428972 0.00651413 0.353789
H20 H 0.383204 0.0352899 0.308295
H21 H 0.439715 0.121608 0.163801
H22 H 0.486736 -0.0377237 0.325079
H23 H 0.518725 0.0075702 0.316276
H24 H 0.33001 0.0664017 0.263213
H25 H 0.308065 0.106478 0.199127
H26 H 0.461444 0.082516 0.229211
H27 H 0.549099 -0.00628904 0.383436
H28 H 0.146188 0.0710318 0.00651568
H29 H 0.191685 0.116798 0.0352919
H30 H 0.336193 0.0602876 0.121599
H31 H 0.1749 0.0132739 -0.0377258
H32 H 0.183706 -0.0187175 0.00756422
H33 H 0.23677 0.169989 0.0664046
H34 H 0.30086 0.191934 0.106479
H35 H 0.270777 0.0385601 0.0825082
H36 H 0.116542 -0.0490917 -0.00629413
H37 H 0.026397 0.477104 0.191545
H38 H 0.0853089 0.454965 0.223656
H39 H 0.244592 0.47751 0.14851
H40 H 0.0250939 0.549833 0.16278
H41 H 0.0488152 0.532644 0.114885
H42 H 0.145839 0.427549 0.261275
H43 H 0.223229 0.415448 0.268921
H44 H 0.166472 0.488151 0.140485
H45 H -0.0208425 0.52669 0.0876966
H46 H 0.137821 0.00545318 0.0774871
H47 H 0.135618 0.0470658 0.134544
H48 H 0.0359004 0.19394 0.137019
H49 H 0.0701031 -0.0154907 0.0443945
H50 H 0.068864 0.0317655 0.0141118
H51 H 0.138107 0.0898606 0.197735
H52 H 0.115736 0.152111 0.240378
H53 H 0.059824 0.131951 0.0938554
H54 H 0.10138 -0.00776544 -0.0407164
H55 H 0.494548 0.077492 0.36217
H56 H 0.45293 0.134548 0.364364
H57 H 0.306048 0.13701 0.464071
H58 H 0.515493 0.0443972 0.429873
H59 H 0.468237 0.0141103 0.43111
H60 H 0.41013 0.197738 0.361876
H61 H 0.347874 0.240378 0.384245
H62 H 0.368043 0.0938494 0.440149
H63 H 0.507774 -0.0407157 0.398595
H64 H 0.0418932 0.44703 0.100653
H65 H 0.0703573 0.383347 0.111834
H66 H 0.00145566 0.272012 0.231766
H67 H -0.0355118 0.451634 0.0904153
H68 H -0.0439672 0.453825 0.145877
H69 H 0.105821 0.316451 0.121774
H70 H 0.112632 0.245836 0.155855
H71 H -0.00416777 0.343623 0.198293
H72 H -0.0442302 0.528465 0.138421
H73 H 0.399344 0.458077 0.447034
H74 H 0.388162 0.429618 0.383351
H75 H 0.268215 0.498521 0.272029
H76 H 0.409581 0.53549 0.451642
H77 H 0.354115 0.543933 0.453837
H78 H 0.378219 0.394159 0.316456
H79 H 0.344134 0.387352 0.245843
H80 H 0.301693 0.504141 0.343638
H81 H 0.361575 0.544191 0.528473
H82 H 0.052953 0.100626 0.45807
H83 H 0.116639 0.111812 0.42961
H84 H 0.227967 0.231753 0.498515
H85 H 0.0483478 0.090384 0.535479
H86 H 0.046152 0.145847 0.543926
H87 H 0.183536 0.121759 0.39415
H88 H 0.254152 0.155845 0.387343
H89 H 0.156355 0.198274 0.504135
H90 H -0.0284792 0.138386 0.544187
H91 H 0.022872 0.191518 0.473567
H92 H 0.0450107 0.223633 0.414661
H93 H 0.0224749 0.14849 0.255384
H94 H -0.0498476 0.162747 0.474867
H95 H -0.0326542 0.114852 0.451146
H96 H 0.0724274 0.261258 0.354147
H97 H 0.0845299 0.268907 0.276752
H98 H 0.011832 0.14046 0.333499
H99 H -0.0267102 0.0876607 0.520799
H100 H 0.308448 0.473568 0.477111
H101 H 0.276336 0.414658 0.454971
H102 H 0.351492 0.255391 0.477502
H103 H 0.337217 0.474867 0.549827
H104 H 0.385115 0.451149 0.532645
H105 H 0.238715 0.354141 0.427552
H106 H 0.231071 0.276743 0.415448
H107 H 0.359516 0.333498 0.488147
H108 H 0.412303 0.520806 0.526695

#END

data_frm_0007
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n a 21'
_symmetry_Int_Tables_number      33
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,1/2+z
3 1/2+x,1/2-y,z
4 1/2-x,1/2+y,1/2+z
_cell_length_a                   23.7755
_cell_length_b                   29.5925
_cell_length_c                   21.4819
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     15114.2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.238855 0.849395 0.66663
N2 N 0.294357 1.05138 0.768676
N3 N 0.176869 0.779198 0.749268
N4 N 0.0498721 0.839403 1.00416
N5 N 0.149373 1.22241 0.666957
N6 N 0.52251 1.08664 0.928327
N7 N 0.161566 0.790435 1.27207
N8 N 0.518391 1.10197 1.07123
N9 N 0.292997 1.05719 1.23115
N10 N 0.0358525 1.24932 0.727999
N11 N -0.0397788 1.1673 0.996013
N12 N 0.250656 0.853105 1.33298
N13 N -0.207814 0.912439 0.991947
N14 N 0.0443756 1.26477 1.25079
N15 N 0.137348 1.22191 1.33333
N16 N -0.235629 1.01423 1.00851
C1 C 0.212202 0.807598 0.648042
C2 C 0.272793 1.00974 0.746087
C3 C 0.207683 0.883121 0.680264
C4 C 0.230539 0.926493 0.701965
C5 C 0.309594 0.975729 0.724906
C6 C 0.241995 0.785168 0.592389
C7 C 0.194103 0.960753 0.722087
C8 C 0.214634 1.00164 0.744458
C9 C 0.288787 0.934763 0.703784
C10 C 0.229816 0.733794 0.598341
C11 C 0.217109 0.771175 0.700025
C12 C 0.0859972 0.827647 0.954071
C13 C 0.194847 0.793876 0.801526
C14 C 0.157195 0.80474 0.853674
C15 C 0.0641883 0.80666 0.900363
C16 C 0.205524 0.726825 0.664757
C17 C 0.178785 0.824924 0.90765
C18 C 0.1439 0.836709 0.956989
C19 C 0.0991335 0.795806 0.850945
C20 C 0.118279 1.26414 0.660417
C21 C 0.265498 1.09234 0.755782
C22 C 0.176179 1.21535 0.717564
C23 C 0.207221 1.17332 0.729734
C24 C 0.242394 1.10018 0.696345
C25 C 0.125495 1.2855 0.595536
C26 C 0.231128 1.16565 0.788441
C27 C 0.259383 1.12568 0.801777
C28 C 0.213395 1.13978 0.683839
C29 C 0.0713155 1.31357 0.583945
C30 C 0.568198 1.08483 0.97268
C31 C 0.342691 1.05173 0.807527
C32 C 0.487586 1.05386 0.926775
C33 C 0.438544 1.05327 0.885131
C34 C 0.383097 1.08631 0.801814
C35 C 0.624464 1.10041 0.944394
C36 C 0.398702 1.01853 0.889864
C37 C 0.351115 1.01781 0.852249
C38 C 0.429851 1.08721 0.840308
C39 C 0.659708 1.11887 0.999692
C40 C 0.181207 0.790697 1.33576
C41 C 0.0688215 0.834781 1.06652
C42 C 0.128164 0.821727 1.25444
C43 C 0.107553 0.825469 1.19015
C44 C 0.100193 0.796584 1.08464
C45 C 0.181118 0.743204 1.36508
C46 C 0.0754958 0.863003 1.17212
C47 C 0.0567771 0.86803 1.11119
C48 C 0.119577 0.79228 1.14518
C49 C 0.227413 0.744065 1.41605
C50 C 0.558888 1.11898 1.02682
C51 C 0.337026 1.07314 1.19224
C52 C 0.469583 1.11998 1.07282
C53 C 0.424794 1.104 1.11452
C54 C 0.391762 1.05535 1.1979
C55 C 0.618133 1.12379 1.05502
C56 C 0.370486 1.12213 1.10985
C57 C 0.326943 1.10676 1.14751
C58 C 0.434639 1.07026 1.15934
C59 C 0.0537625 1.25569 0.664268
C60 C -0.025041 1.17787 0.93363
C61 C 0.0218524 1.20967 0.74565
C62 C 0.00516128 1.19934 0.809963
C63 C -0.0164884 1.22311 0.915497
C64 C 0.0288738 1.29877 0.634969
C65 C -0.00435431 1.15447 0.828028
C66 C -0.0186674 1.14361 0.888972
C67 C -0.00119211 1.23353 0.854921
C68 C 0.244199 0.80475 1.33954
C69 C 0.28817 1.01029 1.24406
C70 C 0.271263 0.868537 1.28235
C71 C 0.277523 0.917143 1.27015
C72 C 0.271349 0.995401 1.30352
C73 C 0.26196 0.787791 1.4044
C74 C 0.295179 0.932136 1.21143
C75 C 0.299965 0.977951 1.19807
C76 C 0.265678 0.949687 1.31605
C77 C -0.259421 0.935951 0.977142
C78 C -0.00377031 0.858525 0.991829
C79 C -0.165419 0.917811 0.956184
C80 C -0.110497 0.896836 0.968472
C81 C -0.0504686 0.84702 1.02897
C82 C -0.311755 0.90593 0.985766
C83 C -0.064098 0.907548 0.931012
C84 C -0.0113098 0.889171 0.942638
C85 C -0.102689 0.86617 1.01775
C86 C -0.360989 0.938764 1.00031
C87 C 0.0767732 1.28561 1.29998
C88 C -0.0130482 1.19014 1.04607
C89 C 0.0683075 1.25749 1.1985
C90 C 0.0397372 1.23493 1.1464
C91 C -0.0437466 1.20187 1.0998
C92 C 0.0431606 1.32198 1.33528
C93 C 0.0698201 1.22387 1.09237
C94 C 0.0442428 1.20142 1.04307
C95 C -0.0176435 1.22349 1.14919
C96 C 0.0689131 1.32384 1.40166
C97 C 0.0913733 1.25089 1.35196
C98 C 0.251716 1.08773 1.25377
C99 C 0.12662 1.18079 1.31971
C100 C 0.169987 1.1491 1.29798
C101 C 0.267422 1.13101 1.27493
C102 C 0.106768 1.2813 1.40758
C103 C 0.15474 1.10573 1.27789
C104 C 0.194691 1.07552 1.25548
C105 C 0.227181 1.16121 1.29608
C106 C -0.270207 0.975509 1.02336
C107 C -0.0784883 1.13188 1.00841
C108 C -0.194303 1.02363 1.04422
C109 C -0.155393 1.06117 1.03188
C110 C -0.126933 1.12659 0.97132
C111 C -0.333394 0.985151 1.01481
C112 C -0.107642 1.06707 1.06928
C113 C -0.0693101 1.10153 1.0576
C114 C -0.164342 1.09163 0.982587
H1 H 0.167001 0.812098 0.638252
H2 H 0.161513 0.881395 0.676846
H3 H 0.354583 0.981917 0.725317
H4 H 0.228133 0.799415 0.547948
H5 H 0.287088 0.792076 0.596504
H6 H 0.148926 0.954922 0.721268
H7 H 0.185802 1.02739 0.760862
H8 H 0.317023 0.908482 0.687629
H9 H 0.268258 0.71413 0.591281
H10 H 0.260845 0.772041 0.717112
H11 H 0.239946 0.799493 0.810242
H12 H 0.0195934 0.799047 0.898023
H13 H 0.223486 0.697568 0.688766
H14 H 0.15992 0.721817 0.663231
H15 H 0.223549 0.832269 0.910539
H16 H 0.161249 0.85303 0.99788
H17 H 0.0824398 0.779762 0.809485
H18 H 0.199858 0.722341 0.563048
H19 H 0.128896 1.28871 0.697207
H20 H 0.177156 1.24051 0.75532
H21 H 0.247506 1.07482 0.660296
H22 H 0.164006 1.30564 0.592402
H23 H 0.129328 1.25806 0.561612
H24 H 0.226602 1.19113 0.82462
H25 H 0.27671 1.12004 0.8478
H26 H 0.195433 1.14584 0.638197
H27 H 0.0548312 1.30728 0.537186
H28 H 0.572568 1.05106 0.99388
H29 H 0.492201 1.02411 0.957165
H30 H 0.377241 1.11237 0.766859
H31 H 0.645517 1.07313 0.919086
H32 H 0.615423 1.12714 0.910613
H33 H 0.404567 0.992075 0.924429
H34 H 0.320267 0.991098 0.857388
H35 H 0.460929 1.11385 0.836128
H36 H 0.679062 1.15125 0.987593
H37 H 0.157376 0.814628 1.36501
H38 H 0.113157 0.848 1.28671
H39 H 0.10913 0.770454 1.0506
H40 H 0.139619 0.734039 1.38316
H41 H 0.191424 0.718829 1.32846
H42 H 0.0659627 0.889123 1.20616
H43 H 0.0329021 0.897698 1.09788
H44 H 0.14387 0.762987 1.15921
H45 H 0.253837 0.713871 1.41315
H46 H 0.545222 1.15111 1.00562
H47 H 0.458235 1.14853 1.04244
H48 H 0.400071 1.02971 1.23285
H49 H 0.623041 1.15565 1.08032
H50 H 0.623896 1.09648 1.08882
H51 H 0.36199 1.14812 1.07529
H52 H 0.285004 1.12063 1.14243
H53 H 0.476765 1.05653 1.16348
H54 H 0.694172 1.096 1.01175
H55 H 0.0445714 1.22593 0.635055
H56 H 0.0219025 1.18075 0.713388
H57 H -0.0219695 1.24984 0.949533
H58 H -0.0135964 1.29312 0.616945
H59 H 0.02555 1.32438 0.671585
H60 H 0.000580471 1.12754 0.793983
H61 H -0.0248647 1.10864 0.902292
H62 H 0.00556998 1.2683 0.84088
H63 H 0.079562 1.34988 0.586824
H64 H 0.266614 0.786006 1.30274
H65 H 0.285242 0.846013 1.24458
H66 H 0.262791 1.02015 1.33957
H67 H 0.307429 0.782473 1.40749
H68 H 0.251156 0.814001 1.43834
H69 H 0.304313 0.907484 1.17524
H70 H 0.31271 0.988895 1.15202
H71 H 0.252574 0.938139 1.3617
H72 H 0.209217 0.74423 1.46283
H73 H -0.25859 0.950628 0.929942
H74 H -0.167674 0.938908 0.91403
H75 H -0.0451638 0.822963 1.06663
H76 H -0.319565 0.88466 0.944992
H77 H -0.303805 0.883238 1.02505
H78 H -0.0692448 0.931338 0.892829
H79 H 0.0242766 0.898495 0.91384
H80 H -0.138673 0.85748 1.04637
H81 H -0.3858 0.926434 1.0397
H82 H 0.116918 1.29954 1.28284
H83 H 0.112184 1.26757 1.18973
H84 H -0.0882063 1.19376 1.10221
H85 H 0.0441874 1.35459 1.31126
H86 H -0.000865639 1.31117 1.33685
H87 H 0.114289 1.23227 1.08944
H88 H 0.068467 1.19243 1.00216
H89 H -0.0411223 1.23244 1.19067
H90 H 0.0357667 1.32416 1.43698
H91 H 0.0526838 1.23159 1.36179
H92 H 0.0838054 1.16682 1.32318
H93 H 0.311488 1.14054 1.27445
H94 H 0.101651 1.2637 1.45204
H95 H 0.151315 1.29021 1.40341
H96 H 0.110684 1.09582 1.27875
H97 H 0.18194 1.04242 1.2391
H98 H 0.239117 1.19457 1.31221
H99 H 0.093565 1.35464 1.40869
H100 H -0.261761 0.962472 1.07056
H101 H -0.185304 1.00373 1.08638
H102 H -0.1347 1.15023 0.93366
H103 H -0.351545 1.00183 1.0556
H104 H -0.338057 1.00843 0.975525
H105 H -0.0998637 1.04375 1.10746
H106 H -0.0320996 1.10505 1.08635
H107 H -0.201573 1.08741 0.954015
H108 H -0.389987 0.941592 0.96096

#END

data_frm_0008
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_Int_Tables_number      61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 -x,1/2+y,1/2-z
4 1/2+x,1/2-y,-z
5 -x,-y,-z
6 1/2+x,y,1/2-z
7 x,1/2-y,1/2+z
8 1/2-x,1/2+y,z
_cell_length_a                   37.1325
_cell_length_b                   37.9069
_cell_length_c                   21.3904
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     30108.7
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.64937 0.324665 0.412012
N2 N 0.661731 0.408206 0.147412
N3 N 0.717523 0.298502 0.482138
N4 N 0.8773 0.353557 0.405027
N5 N 0.633397 0.577399 0.138446
N6 N 0.671413 0.319362 -0.112045
N7 N 0.985765 0.248907 0.254903
N8 N 0.743315 0.312925 -0.185228
N9 N 0.895898 0.357109 -0.0583275
N10 N 0.694718 0.63078 0.166367
N11 N 0.862215 0.58107 0.175826
N12 N 0.983254 0.242867 0.110222
N13 N 0.938706 0.499651 0.523343
N14 N 0.955453 0.574197 -0.0811648
N15 N 0.974789 0.502579 -0.143048
N16 N 0.9437 0.568006 0.443868
C1 C 0.652568 0.31309 0.476186
C2 C 0.661381 0.395191 0.209658
C3 C 0.66163 0.355052 0.397357
C4 C 0.660945 0.368679 0.333044
C5 C 0.643675 0.363315 0.223954
C6 C 0.618136 0.294843 0.499944
C7 C 0.677982 0.400676 0.318742
C8 C 0.67861 0.413696 0.257994
C9 C 0.643763 0.350203 0.284427
C10 C 0.630594 0.269023 0.551999
C11 C 0.681622 0.283737 0.482903
C12 C 0.842598 0.338356 0.412359
C13 C 0.737042 0.293708 0.433708
C14 C 0.773335 0.308749 0.427329
C15 C 0.824192 0.34116 0.469748
C16 C 0.67221 0.266691 0.546176
C17 C 0.79204 0.305529 0.370686
C18 C 0.82599 0.320352 0.362787
C19 C 0.79008 0.326871 0.476817
C20 C 0.634488 0.614795 0.125318
C21 C 0.65903 0.445043 0.13621
C22 C 0.651953 0.556641 0.104164
C23 C 0.653773 0.518413 0.115132
C24 C 0.634814 0.465838 0.171058
C25 C 0.597042 0.632112 0.129363
C26 C 0.677357 0.497488 0.0798611
C27 C 0.680351 0.461414 0.0904297
C28 C 0.632512 0.501882 0.161012
C29 C 0.603932 0.671304 0.146746
C30 C 0.680642 0.294933 -0.161427
C31 C 0.667147 0.384648 0.0966601
C32 C 0.684656 0.314291 -0.0576803
C33 C 0.678057 0.338327 -0.00500351
C34 C 0.648399 0.389467 0.0400295
C35 C 0.647947 0.285083 -0.202138
C36 C 0.696167 0.333311 0.0518131
C37 C 0.691196 0.356219 0.101844
C38 C 0.654039 0.366886 -0.00997073
C39 C 0.663483 0.275294 -0.267278
C40 C 1.01224 0.233692 0.213302
C41 C 0.903856 0.335935 0.368875
C42 C 0.983118 0.282461 0.257602
C43 C 0.956171 0.300453 0.29654
C44 C 0.908142 0.2991 0.373582
C45 C 1.03254 0.202577 0.243302
C46 C 0.952198 0.337171 0.292864
C47 C 0.926253 0.354768 0.327857
C48 C 0.933618 0.28171 0.33763
C49 C 1.04464 0.178667 0.188217
C50 C 0.706935 0.312079 -0.209272
C51 C 0.861389 0.353588 -0.08625
C52 C 0.756458 0.342558 -0.168276
C53 C 0.792614 0.346043 -0.141018
C54 C 0.850158 0.320858 -0.110666
C55 C 0.703231 0.288053 -0.26696
C56 C 0.804181 0.378669 -0.117625
C57 C 0.837852 0.382489 -0.0900258
C58 C 0.81628 0.317152 -0.137026
C59 C 0.65642 0.634977 0.175982
C60 C 0.825042 0.588817 0.183282
C61 C 0.712319 0.611132 0.204043
C62 C 0.75101 0.604078 0.196894
C63 C 0.808177 0.613942 0.14456
C64 C 0.643987 0.673421 0.167253
C65 C 0.768086 0.579551 0.235982
C66 C 0.804437 0.571649 0.229125
C67 C 0.771782 0.621156 0.150969
C68 C 0.993997 0.216479 0.155335
C69 C 0.909216 0.330158 -0.0184292
C70 C 0.949764 0.24972 0.104118
C71 C 0.936189 0.27701 0.061371
C72 C 0.946011 0.321072 -0.0192629
C73 C 1.02357 0.191844 0.130019
C74 C 0.899513 0.285733 0.0612192
C75 C 0.886114 0.312122 0.0225254
C76 C 0.959242 0.295194 0.0203261
C77 C 0.943736 0.535559 0.544434
C78 C 0.884667 0.387416 0.430395
C79 C 0.907475 0.490245 0.504694
C80 C 0.899913 0.454799 0.480126
C81 C 0.918567 0.394803 0.456942
C82 C 0.966941 0.537773 0.603965
C83 C 0.86603 0.447107 0.454629
C84 C 0.858471 0.414105 0.429485
C85 C 0.926088 0.427979 0.480818
C86 C 0.98508 0.574677 0.602242
C87 C 0.96848 0.567658 -0.143813
C88 C 0.877113 0.577835 0.114952
C89 C 0.922731 0.566701 -0.0684326
C90 C 0.907309 0.571079 -0.00563594
C91 C 0.912053 0.59044 0.102281
C92 C 0.992121 0.597958 -0.168591
C93 C 0.872321 0.55914 0.00697818
C94 C 0.857431 0.562062 0.0663903
C95 C 0.926934 0.586813 0.0432162
C96 C 1.01798 0.580949 -0.217036
C97 C 0.994475 0.535458 -0.145348
C98 C 0.916053 0.388561 -0.0670316
C99 C 0.975731 0.484493 -0.0927052
C100 C 0.955555 0.451436 -0.0847999
C101 C 0.917215 0.405038 -0.126046
C102 C 1.01468 0.540461 -0.207611
C103 C 0.9548 0.434598 -0.0264685
C104 C 0.935113 0.403843 -0.0172346
C105 C 0.936358 0.436056 -0.134523
C106 C 0.965831 0.557382 0.496202
C107 C 0.883942 0.574301 0.229132
C108 C 0.948555 0.552858 0.3912
C109 C 0.92656 0.560775 0.335833
C110 C 0.880021 0.594825 0.283632
C111 C 0.979015 0.589045 0.53507
C112 C 0.930766 0.540847 0.28112
C113 C 0.909624 0.54713 0.228633
C114 C 0.900738 0.587936 0.336115
H1 H 0.660408 0.334782 0.507751
H2 H 0.673694 0.372736 0.432422
H3 H 0.629926 0.349041 0.187015
H4 H 0.598073 0.313918 0.516107
H5 H 0.606139 0.280506 0.460673
H6 H 0.691545 0.415269 0.355662
H7 H 0.692489 0.438175 0.247666
H8 H 0.630253 0.325627 0.295526
H9 H 0.617928 0.243178 0.546108
H10 H 0.677298 0.264886 0.444348
H11 H 0.727533 0.278077 0.393579
H12 H 0.837008 0.354677 0.508551
H13 H 0.682425 0.239675 0.549582
H14 H 0.68545 0.282021 0.582976
H15 H 0.779478 0.291732 0.33179
H16 H 0.839744 0.318114 0.318265
H17 H 0.775811 0.329079 0.520872
H18 H 0.622835 0.278424 0.598449
H19 H 0.647206 0.620536 0.0798421
H20 H 0.66794 0.566422 0.0644093
H21 H 0.617927 0.453326 0.206029
H22 H 0.581811 0.62896 0.0859113
H23 H 0.581838 0.618646 0.166171
H24 H 0.69413 0.50981 0.0443466
H25 H 0.699212 0.445786 0.0634386
H26 H 0.613976 0.517957 0.187891
H27 H 0.585797 0.679736 0.184189
H28 H 0.693944 0.271006 -0.143323
H29 H 0.702093 0.291519 -0.0473676
H30 H 0.629441 0.411122 0.0358641
H31 H 0.632023 0.263862 -0.181185
H32 H 0.630437 0.30826 -0.205197
H33 H 0.71497 0.31146 0.0564826
H34 H 0.705933 0.352267 0.145019
H35 H 0.63972 0.370586 -0.0536699
H36 H 0.647969 0.287935 -0.304542
H37 H 1.03136 0.253594 0.195571
H38 H 1.0009 0.299874 0.230321
H39 H 0.891228 0.284388 0.405707
H40 H 1.05498 0.211527 0.272451
H41 H 1.01372 0.188652 0.274036
H42 H 0.969283 0.352112 0.261151
H43 H 0.923165 0.383094 0.323529
H44 H 0.936906 0.25335 0.341028
H45 H 1.03882 0.150952 0.198321
H46 H 0.696552 0.338733 -0.219458
H47 H 0.741145 0.367306 -0.172847
H48 H 0.868341 0.298482 -0.108609
H49 H 0.710973 0.301655 -0.310041
H50 H 0.721777 0.265828 -0.261114
H51 H 0.786203 0.401292 -0.120049
H52 H 0.84605 0.407795 -0.0711986
H53 H 0.807523 0.291967 -0.155693
H54 H 0.662049 0.246883 -0.275855
H55 H 0.647705 0.62476 0.221848
H56 H 0.699235 0.5981 0.244078
H57 H 0.824004 0.627641 0.10949
H58 H 0.648006 0.689104 0.209639
H59 H 0.660603 0.685301 0.130571
H60 H 0.752441 0.565963 0.271615
H61 H 0.816995 0.552144 0.259067
H62 H 0.758703 0.640414 0.12112
H63 H 0.59882 0.688853 0.107109
H64 H 0.970864 0.201054 0.172676
H65 H 0.929067 0.235547 0.131129
H66 H 0.963985 0.334597 -0.0512992
H67 H 1.01235 0.170362 0.101926
H68 H 1.04097 0.207354 0.0991494
H69 H 0.881281 0.272058 0.0928245
H70 H 0.857773 0.318928 0.0238926
H71 H 0.98756 0.288223 0.0199083
H72 H 1.07369 0.180411 0.180308
H73 H 0.917894 0.549392 0.551217
H74 H 0.884366 0.508437 0.505645
H75 H 0.938836 0.3742 0.458504
H76 H 0.951008 0.533333 0.646269
H77 H 0.987102 0.516729 0.601756
H78 H 0.845478 0.467552 0.453424
H79 H 0.832312 0.408868 0.40897
H80 H 0.952187 0.433763 0.501119
H81 H 1.01376 0.572641 0.613382
H82 H 0.946367 0.561907 -0.176714
H83 H 0.904213 0.556234 -0.104102
H84 H 0.927303 0.603039 0.139355
H85 H 0.975929 0.619409 -0.188157
H86 H 1.00713 0.608915 -0.129031
H87 H 0.856777 0.54677 -0.0301318
H88 H 0.830575 0.552099 0.0754899
H89 H 0.953862 0.596395 0.0333817
H90 H 1.04561 0.590054 -0.209726
H91 H 1.01306 0.538378 -0.105449
H92 H 0.991704 0.492905 -0.0519616
H93 H 0.902907 0.393186 -0.164984
H94 H 1.04072 0.52694 -0.207595
H95 H 0.998425 0.528491 -0.24469
H96 H 0.969354 0.446171 0.0126166
H97 H 0.934336 0.391555 0.0285061
H98 H 0.937217 0.448842 -0.179842
H99 H 1.01076 0.588286 -0.264893
H100 H 0.988754 0.540822 0.481501
H101 H 0.96954 0.532681 0.384497
H102 H 0.860526 0.616149 0.284168
H103 H 1.00314 0.601104 0.514884
H104 H 0.957828 0.609126 0.534482
H105 H 0.950493 0.519639 0.28008
H106 H 0.912839 0.531013 0.187147
H107 H 0.897704 0.603626 0.378181
H108 H 0.973362 0.592494 0.636942

#END

data_frm_0009
_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                   19.8234
_cell_length_b                   18.5106
_cell_length_c                   21.2231
_cell_angle_alpha                91.0344
_cell_angle_beta                 103.079
_cell_angle_gamma                91.7588
_cell_volume                     7579.57
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.684166 0.351097 0.549743
N2 N 0.642304 0.192497 0.267016
N3 N 0.558211 0.399455 0.60225
N4 N 0.244465 0.286144 0.466174
N5 N 0.688174 -0.152718 0.247004
N6 N 0.614086 0.38668 0.0107155
N7 N 0.0330289 0.504752 0.291188
N8 N 0.472333 0.401459 -0.0859536
N9 N 0.183801 0.300762 -0.0111103
N10 N 0.569284 -0.265034 0.249429
N11 N 0.250329 -0.16822 0.211217
N12 N 0.0304126 0.524173 0.145676
N13 N 0.12579 -0.0203598 0.549489
N14 N 0.0577759 -0.144246 -0.0790307
N15 N 0.0207472 0.00486721 -0.139666
N16 N 0.108691 -0.156606 0.459047
C1 C 0.682018 0.371621 0.615308
C2 C 0.646925 0.216161 0.331928
C3 C 0.658382 0.289282 0.52734
C4 C 0.655608 0.264497 0.460592
C5 C 0.683224 0.281219 0.355884
C6 C 0.750321 0.408775 0.652648
C7 C 0.620581 0.199214 0.436819
C8 C 0.615503 0.175465 0.373333
C9 C 0.686903 0.305136 0.418868
C10 C 0.730387 0.458777 0.704597
C11 C 0.627946 0.430609 0.616285
C12 C 0.312252 0.317848 0.48654
C13 C 0.518344 0.411088 0.547348
C14 C 0.447546 0.379607 0.527451
C15 C 0.350548 0.309843 0.550441
C16 C 0.650223 0.462721 0.685613
C17 C 0.408751 0.388445 0.464271
C18 C 0.342391 0.357558 0.443617
C19 C 0.417155 0.339665 0.570238
C20 C 0.683589 -0.228697 0.228913
C21 C 0.645134 0.117698 0.252147
C22 C 0.651673 -0.10906 0.208677
C23 C 0.6506 -0.0313629 0.223752
C24 C 0.692533 0.0740996 0.292868
C25 C 0.754933 -0.26332 0.242971
C26 C 0.604408 0.0125446 0.182817
C27 C 0.600946 0.0858178 0.196856
C28 C 0.694695 0.0008397 0.279142
C29 C 0.740753 -0.344603 0.253805
C30 C 0.59489 0.438841 -0.0395454
C31 C 0.630313 0.243049 0.216486
C32 C 0.591786 0.394094 0.0623235
C33 C 0.606126 0.3425 0.115134
C34 C 0.663082 0.236432 0.164363
C35 C 0.656004 0.461864 -0.0692794
C36 C 0.57462 0.349537 0.16766
C37 C 0.585742 0.300347 0.217388
C38 C 0.650664 0.284923 0.114405
C39 C 0.623138 0.484616 -0.139306
C40 C -0.0193419 0.537187 0.242212
C41 C 0.192341 0.323251 0.423003
C42 C 0.036667 0.435981 0.29083
C43 C 0.0896564 0.397982 0.336905
C44 C 0.186119 0.398335 0.43076
C45 C -0.0552541 0.598907 0.269881
C46 C 0.0953363 0.323097 0.330109
C47 C 0.146221 0.286076 0.37192
C48 C 0.136088 0.434989 0.388109
C49 C -0.0803035 0.650189 0.212844
C50 C 0.540989 0.405341 -0.0986171
C51 C 0.248796 0.310247 -0.0280116
C52 C 0.44657 0.339605 -0.0764278
C53 C 0.37838 0.330191 -0.0607275
C54 C 0.270633 0.378738 -0.0453604
C55 C 0.546181 0.457428 -0.153228
C56 C 0.355846 0.26194 -0.0445151
C57 C 0.292431 0.251879 -0.0277166
C58 C 0.334509 0.388525 -0.0608504
C59 C 0.643192 -0.273057 0.270988
C60 C 0.32178 -0.183433 0.229797
C61 C 0.538433 -0.227087 0.284398
C62 C 0.464019 -0.213344 0.265559
C63 C 0.350915 -0.23255 0.192886
C64 C 0.664776 -0.351015 0.261557
C65 C 0.434478 -0.165475 0.302716
C66 C 0.36465 -0.14994 0.285021
C67 C 0.42086 -0.246659 0.210212
C68 C 0.0134485 0.57574 0.191185
C69 C 0.161634 0.353657 0.0283611
C70 C 0.0941265 0.51134 0.149391
C71 C 0.116601 0.457899 0.107083
C72 C 0.0913322 0.371299 0.0167831
C73 C -0.0435554 0.626602 0.158888
C74 C 0.186667 0.441016 0.117656
C75 C 0.209083 0.38923 0.0795096
C76 C 0.0692571 0.422003 0.0558343
C77 C 0.115551 -0.0950201 0.565077
C78 C 0.230036 0.215389 0.485594
C79 C 0.185262 0.000651811 0.541651
C80 C 0.200172 0.0746111 0.523291
C81 C 0.16596 0.198078 0.500843
C82 C 0.0740244 -0.10307 0.617876
C83 C 0.264281 0.0924988 0.509154
C84 C 0.279058 0.161493 0.489926
C85 C 0.151195 0.128796 0.518775
C86 C 0.0373122 -0.179029 0.605955
C87 C 0.0297176 -0.128171 -0.146098
C88 C 0.218611 -0.15905 0.144957
C89 C 0.121685 -0.12863 -0.0547174
C90 C 0.154474 -0.140209 0.0135225
C91 C 0.15018 -0.185184 0.11939
C92 C -0.0184861 -0.189659 -0.182433
C93 C 0.22294 -0.115432 0.0389721
C94 C 0.254586 -0.123874 0.103773
C95 C 0.118616 -0.175318 0.0550249
C96 C -0.0699377 -0.15318 -0.237949
C97 C -0.0187816 -0.0628756 -0.152198
C98 C 0.143111 0.236224 -0.0301284
C99 C 0.0224767 0.0394441 -0.0866638
C100 C 0.0632603 0.107278 -0.0682675
C101 C 0.136936 0.205316 -0.0924179
C102 C -0.0611471 -0.0706526 -0.222531
C103 C 0.0686268 0.138967 -0.00675651
C104 C 0.10842 0.202035 0.0125724
C105 C 0.0982257 0.141701 -0.110824
C106 C 0.0694582 -0.137978 0.506392
C107 C 0.211744 -0.157512 0.25923
C108 C 0.0972698 -0.123178 0.40575
C109 C 0.136209 -0.136128 0.355611
C110 C 0.221214 -0.202064 0.313451
C111 C 0.0446907 -0.205038 0.537938
C112 C 0.126142 -0.0928026 0.300999
C113 C 0.163669 -0.102546 0.2537
C114 C 0.184532 -0.191061 0.360957
H1 H 0.66758 0.32547 0.642301
H2 H 0.636223 0.251039 0.557018
H3 H 0.708361 0.312584 0.324437
H4 H 0.788824 0.36947 0.673247
H5 H 0.771944 0.440331 0.618264
H6 H 0.595796 0.167175 0.46827
H7 H 0.587123 0.125474 0.355499
H8 H 0.714645 0.355282 0.437372
H9 H 0.755647 0.512314 0.705713
H10 H 0.635093 0.471196 0.580709
H11 H 0.535226 0.445276 0.511446
H12 H 0.327348 0.279942 0.584163
H13 H 0.632069 0.517597 0.688994
H14 H 0.62601 0.429193 0.716964
H15 H 0.431469 0.418901 0.430399
H16 H 0.313684 0.363906 0.394227
H17 H 0.446814 0.333407 0.619328
H18 H 0.747316 0.437502 0.753181
H19 H 0.656441 -0.238574 0.177935
H20 H 0.618369 -0.127592 0.161997
H21 H 0.727451 0.0984662 0.335302
H22 H 0.782032 -0.25437 0.20408
H23 H 0.786755 -0.237117 0.286846
H24 H 0.569683 -0.0114261 0.139889
H25 H 0.563994 0.118603 0.165219
H26 H 0.730979 -0.0328909 0.310499
H27 H 0.77718 -0.36319 0.296681
H28 H 0.571433 0.4866 -0.0225871
H29 H 0.559928 0.439749 0.0699025
H30 H 0.69826 0.192794 0.163666
H31 H 0.68874 0.504722 -0.0403675
H32 H 0.688378 0.415021 -0.06951
H33 H 0.539775 0.393552 0.168958
H34 H 0.559912 0.305958 0.257017
H35 H 0.675651 0.279833 0.0741502
H36 H 0.650364 0.460971 -0.173687
H37 H -0.0579744 0.496782 0.215727
H38 H 0.000196601 0.401161 0.255341
H39 H 0.22104 0.427364 0.47057
H40 H -0.097229 0.578575 0.291247
H41 H -0.0167906 0.626454 0.308787
H42 H 0.0601014 0.293562 0.290645
H43 H 0.150571 0.228366 0.365158
H44 H 0.131307 0.492813 0.393855
H45 H -0.0672618 0.706612 0.228241
H46 H 0.559121 0.351538 -0.108801
H47 H 0.474559 0.289578 -0.0790886
H48 H 0.236876 0.42397 -0.0464543
H49 H 0.528337 0.43145 -0.2011
H50 H 0.511922 0.502133 -0.150602
H51 H 0.389179 0.216225 -0.0438836
H52 H 0.276471 0.198943 -0.0141832
H53 H 0.351536 0.441214 -0.0740394
H54 H 0.62679 0.543255 -0.144209
H55 H 0.662871 -0.254119 0.32159
H56 H 0.566307 -0.201985 0.330813
H57 H 0.31798 -0.259335 0.150552
H58 H 0.658554 -0.385279 0.301498
H59 H 0.630307 -0.374014 0.21755
H60 H 0.467084 -0.138943 0.345534
H61 H 0.343038 -0.111783 0.313732
H62 H 0.443467 -0.284289 0.181793
H63 H 0.747613 -0.37847 0.213093
H64 H 0.0595508 0.607094 0.218045
H65 H 0.136005 0.5396 0.185156
H66 H 0.0544281 0.344677 -0.0231265
H67 H -0.0224577 0.672247 0.136472
H68 H -0.0793826 0.595861 0.120114
H69 H 0.224031 0.467981 0.157229
H70 H 0.263296 0.375988 0.0891875
H71 H 0.0151475 0.43554 0.0471496
H72 H -0.136632 0.646231 0.195282
H73 H 0.164906 -0.122984 0.57862
H74 H 0.228851 -0.0360371 0.54788
H75 H 0.128072 0.239644 0.49836
H76 H 0.107123 -0.0955908 0.666501
H77 H 0.0361765 -0.0604165 0.611651
H78 H 0.302727 0.0512533 0.51211
H79 H 0.328457 0.173913 0.47807
H80 H 0.101855 0.115257 0.530361
H81 H -0.017108 -0.176165 0.608318
H82 H 0.0707226 -0.114211 -0.171775
H83 H 0.155878 -0.104967 -0.0837985
H84 H 0.122272 -0.213202 0.150704
H85 H 0.010555 -0.232193 -0.199664
H86 H -0.0457307 -0.21442 -0.148336
H87 H 0.251421 -0.0878824 0.00769966
H88 H 0.307154 -0.103197 0.122812
H89 H 0.0658847 -0.195191 0.0352729
H90 H -0.123093 -0.172934 -0.240456
H91 H -0.0524955 -0.0712718 -0.117948
H92 H -0.00642686 0.0198262 -0.0513689
H93 H 0.162919 0.231849 -0.126008
H94 H -0.110548 -0.0436789 -0.229271
H95 H -0.0313234 -0.0439197 -0.253596
H96 H 0.0422024 0.112991 0.026939
H97 H 0.112938 0.22499 0.0607587
H98 H 0.0935445 0.117676 -0.158676
H99 H -0.0589815 -0.165698 -0.285141
H100 H 0.0254391 -0.10398 0.486066
H101 H 0.0575507 -0.0821059 0.394604
H102 H 0.25768 -0.245223 0.317735
H103 H -0.00331179 -0.229398 0.508264
H104 H 0.0844226 -0.245554 0.541768
H105 H 0.0892073 -0.0498365 0.296122
H106 H 0.156048 -0.0676405 0.212404
H107 H 0.191858 -0.22513 0.402835
H108 H 0.060842 -0.216878 0.642874

#END

data_frm_0010
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_Int_Tables_number      61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 -x,1/2+y,1/2-z
4 1/2+x,1/2-y,-z
5 -x,-y,-z
6 1/2+x,y,1/2-z
7 x,1/2-y,1/2+z
8 1/2-x,1/2+y,z
_cell_length_a                   37.2493
_cell_length_b                   38.3227
_cell_length_c                   21.4518
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     30622.3
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.653712 0.32609 0.49218
N2 N 0.654027 0.407018 0.225797
N3 N 0.724744 0.302108 0.554584
N4 N 0.879455 0.35924 0.45826
N5 N 0.621747 0.573678 0.216687
N6 N 0.655713 0.317482 -0.0316186
N7 N 0.983907 0.25687 0.29851
N8 N 0.724565 0.312046 -0.112606
N9 N 0.880163 0.359766 -0.00491721
N10 N 0.682609 0.627924 0.236276
N11 N 0.850637 0.582249 0.227336
N12 N 0.976008 0.2498 0.154993
N13 N 0.941792 0.505822 0.565876
N14 N 0.933686 0.575483 -0.0389736
N15 N 0.952139 0.504601 -0.101314
N16 N 0.942201 0.572931 0.484826
C1 C 0.659594 0.315167 0.555883
C2 C 0.656345 0.394591 0.288026
C3 C 0.664657 0.356271 0.475558
C4 C 0.66122 0.369257 0.411379
C5 C 0.63999 0.362819 0.304946
C6 C 0.626667 0.296592 0.58388
C7 C 0.676905 0.401149 0.394521
C8 C 0.674923 0.413602 0.333734
C9 C 0.642686 0.350293 0.365374
C10 C 0.641627 0.271699 0.634749
C11 C 0.689399 0.286781 0.55981
C12 C 0.84556 0.343563 0.469883
C13 C 0.742408 0.297411 0.504247
C14 C 0.777923 0.312988 0.493393
C15 C 0.829393 0.346367 0.529051
C16 C 0.682842 0.270187 0.62419
C17 C 0.794426 0.309768 0.434951
C18 C 0.827548 0.325055 0.422864
C19 C 0.796057 0.331601 0.540315
C20 C 0.621506 0.610593 0.202738
C21 C 0.650087 0.443305 0.214203
C22 C 0.639358 0.553282 0.180863
C23 C 0.642432 0.515591 0.19234
C24 C 0.626883 0.463631 0.251256
C25 C 0.58403 0.626973 0.210734
C26 C 0.664994 0.495128 0.154964
C27 C 0.669183 0.459591 0.165862
C28 C 0.623407 0.499151 0.240788
C29 C 0.590673 0.666002 0.226427
C30 C 0.663545 0.29315 -0.0813122
C31 C 0.657997 0.383462 0.175165
C32 C 0.671074 0.313123 0.0210361
C33 C 0.665996 0.337147 0.0737094
C34 C 0.637083 0.387435 0.120893
C35 C 0.629694 0.282449 -0.117838
C36 C 0.686278 0.332965 0.12824
C37 C 0.682737 0.355883 0.17812
C38 C 0.641275 0.364853 0.0709608
C39 C 0.642874 0.272609 -0.18423
C40 C 1.00898 0.242074 0.254376
C41 C 0.904875 0.342093 0.419589
C42 C 0.980619 0.290019 0.30082
C43 C 0.954916 0.307551 0.342301
C44 C 0.91013 0.305792 0.42453
C45 C 1.03101 0.211934 0.282515
C46 C 0.950004 0.343746 0.338354
C47 C 0.925161 0.360877 0.375809
C48 C 0.934475 0.288853 0.386182
C49 C 1.04147 0.188135 0.226801
C50 C 0.687485 0.310294 -0.132305
C51 C 0.844856 0.355373 -0.0286314
C52 C 0.73762 0.341745 -0.0978744
C53 C 0.774535 0.346112 -0.0750076
C54 C 0.833482 0.322606 -0.050953
C55 C 0.682127 0.286028 -0.188781
C56 C 0.786208 0.378793 -0.0537468
C57 C 0.820664 0.383451 -0.0302622
C58 C 0.798864 0.318052 -0.0731819
C59 C 0.644799 0.631366 0.250193
C60 C 0.813788 0.589199 0.238888
C61 C 0.701982 0.609123 0.272127
C62 C 0.740349 0.602887 0.260684
C63 C 0.794977 0.61342 0.201803
C64 C 0.631246 0.669063 0.242151
C65 C 0.759367 0.579263 0.298098
C66 C 0.795423 0.572143 0.287231
C67 C 0.75886 0.619867 0.212241
C68 C 0.989002 0.224249 0.19917
C69 C 0.895532 0.333676 0.0337865
C70 C 0.942312 0.255848 0.152656
C71 C 0.926584 0.282244 0.111141
C72 C 0.932281 0.32544 0.028888
C73 C 1.018 0.200313 0.171066
C74 C 0.889907 0.290135 0.11506
C75 C 0.874514 0.315662 0.0775637
C76 C 0.94753 0.300411 0.0672669
C77 C 0.9468 0.541583 0.585536
C78 C 0.886999 0.393061 0.481956
C79 C 0.910235 0.495742 0.551122
C80 C 0.902556 0.460367 0.528285
C81 C 0.921559 0.401249 0.504292
C82 C 0.972113 0.54468 0.642029
C83 C 0.868062 0.451884 0.507002
C84 C 0.860311 0.418908 0.483537
C85 C 0.929215 0.434381 0.526498
C86 C 0.989257 0.581527 0.637468
C87 C 0.944388 0.568817 -0.102671
C88 C 0.863194 0.578907 0.165116
C89 C 0.901799 0.56749 -0.0223756
C90 C 0.88876 0.571963 0.0417951
C91 C 0.897181 0.59199 0.148211
C92 C 0.966276 0.599092 -0.130675
C93 C 0.854722 0.55954 0.0586354
C94 C 0.842115 0.562556 0.119404
C95 C 0.909795 0.588277 0.0877941
C96 C 0.990513 0.582437 -0.181521
C97 C 0.9709 0.537507 -0.106546
C98 C 0.899173 0.391212 -0.0165581
C99 C 0.955408 0.4871 -0.0509633
C100 C 0.936369 0.454064 -0.0400901
C101 C 0.897708 0.407106 -0.075741
C102 C 0.988487 0.542402 -0.17092
C103 C 0.93823 0.437826 0.0183696
C104 C 0.919686 0.407069 0.0304651
C105 C 0.915724 0.438101 -0.0870158
C106 C 0.966452 0.563256 0.534548
C107 C 0.87443 0.576377 0.277987
C108 C 0.945352 0.557672 0.432183
C109 C 0.921184 0.564656 0.37949
C110 C 0.872157 0.596993 0.332235
C111 C 0.980338 0.595115 0.571057
C112 C 0.923724 0.54464 0.324972
C113 C 0.900559 0.550029 0.275082
C114 C 0.894918 0.590985 0.382199
H1 H 0.668118 0.337009 0.585931
H2 H 0.67761 0.374255 0.508671
H3 H 0.62522 0.348152 0.270086
H4 H 0.60691 0.315171 0.601887
H5 H 0.613562 0.281893 0.54648
H6 H 0.691475 0.416127 0.429379
H7 H 0.68778 0.438009 0.321362
H8 H 0.630217 0.325797 0.378471
H9 H 0.629377 0.245846 0.630875
H10 H 0.684046 0.267776 0.522329
H11 H 0.731764 0.281477 0.46574
H12 H 0.84332 0.360279 0.565893
H13 H 0.693718 0.243708 0.626949
H14 H 0.697069 0.285893 0.658959
H15 H 0.780754 0.29559 0.397983
H16 H 0.839583 0.322803 0.377022
H17 H 0.783505 0.333813 0.585755
H18 H 0.635475 0.281172 0.681662
H19 H 0.632287 0.616193 0.155908
H20 H 0.653515 0.562987 0.139263
H21 H 0.611705 0.451168 0.288261
H22 H 0.56729 0.623236 0.169343
H23 H 0.570623 0.613612 0.249386
H24 H 0.680044 0.507397 0.117434
H25 H 0.687258 0.444331 0.137153
H26 H 0.605642 0.514867 0.269335
H27 H 0.573893 0.674243 0.265603
H28 H 0.677998 0.269886 -0.064359
H29 H 0.68931 0.291036 0.0297495
H30 H 0.617586 0.408436 0.118501
H31 H 0.615132 0.261288 -0.0947023
H32 H 0.611652 0.304991 -0.11932
H33 H 0.705639 0.311778 0.131162
H34 H 0.699134 0.352586 0.219448
H35 H 0.625293 0.367906 0.0290644
H36 H 0.625737 0.284523 -0.219764
H37 H 1.02687 0.262014 0.234119
H38 H 0.996879 0.307408 0.271262
H39 H 0.894872 0.291139 0.458752
H40 H 1.05423 0.221445 0.308732
H41 H 1.01377 0.198003 0.315545
H42 H 0.965456 0.358648 0.304529
H43 H 0.921289 0.388791 0.37128
H44 H 0.93851 0.2609 0.389758
H45 H 1.03668 0.160687 0.238088
H46 H 0.676178 0.336355 -0.141787
H47 H 0.721668 0.365863 -0.101162
H48 H 0.852135 0.300859 -0.0505566
H49 H 0.687887 0.299328 -0.232808
H50 H 0.701286 0.264488 -0.184651
H51 H 0.767739 0.400775 -0.0545427
H52 H 0.828978 0.408771 -0.0129901
H53 H 0.790008 0.29284 -0.0902279
H54 H 0.64176 0.244424 -0.192012
H55 H 0.638109 0.621417 0.297027
H56 H 0.6908 0.596258 0.313731
H57 H 0.809068 0.627033 0.164803
H58 H 0.636521 0.684959 0.283532
H59 H 0.646107 0.680884 0.203496
H60 H 0.745474 0.565764 0.335625
H61 H 0.809499 0.553325 0.315971
H62 H 0.744297 0.638419 0.183661
H63 H 0.583694 0.682959 0.187228
H64 H 0.967007 0.208659 0.219413
H65 H 0.923087 0.241619 0.18221
H66 H 0.948636 0.338943 -0.00533969
H67 H 1.00623 0.178632 0.144859
H68 H 1.03378 0.215784 0.13803
H69 H 0.873299 0.276463 0.148878
H70 H 0.846236 0.321825 0.0820714
H71 H 0.975832 0.294087 0.0637125
H72 H 1.07001 0.190394 0.215538
H73 H 0.921055 0.554779 0.594997
H74 H 0.886881 0.513271 0.554378
H75 H 0.942233 0.381299 0.503924
H76 H 0.957972 0.540269 0.686058
H77 H 0.992537 0.524263 0.63794
H78 H 0.847135 0.47167 0.507757
H79 H 0.833643 0.413047 0.466256
H80 H 0.955822 0.440774 0.543556
H81 H 1.01825 0.580174 0.645277
H82 H 0.921267 0.562444 -0.132727
H83 H 0.882243 0.556506 -0.0554968
H84 H 0.913473 0.605038 0.183069
H85 H 0.94895 0.61983 -0.148708
H86 H 0.982474 0.610521 -0.0932823
H87 H 0.838115 0.546722 0.0237642
H88 H 0.815985 0.552217 0.131767
H89 H 0.935982 0.598235 0.0747082
H90 H 1.01807 0.592062 -0.177635
H91 H 0.990841 0.541054 -0.0690664
H92 H 0.972655 0.496045 -0.0124478
H93 H 0.88225 0.394804 -0.112571
H94 H 1.01469 0.529574 -0.173652
H95 H 0.971176 0.529976 -0.20569
H96 H 0.953937 0.449844 0.055341
H97 H 0.920944 0.395243 0.0763142
H98 H 0.914559 0.450438 -0.132467
H99 H 0.981346 0.589203 -0.228445
H100 H 0.989041 0.547243 0.517625
H101 H 0.966412 0.538102 0.423511
H102 H 0.852317 0.617688 0.334599
H103 H 1.00329 0.607387 0.547929
H104 H 0.958796 0.614541 0.572508
H105 H 0.943769 0.52405 0.32209
H106 H 0.902526 0.533858 0.233761
H107 H 0.893159 0.606742 0.424073
H108 H 0.978533 0.599161 0.672976

#END
