# Electronic Supplementary Material for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2009

data_global

_journal_coden_Cambridge         1350
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

loop_
_publ_author_name
'Abbie Trewin'
'Andrew Cooper'

_publ_contact_author_name        'Abbie Trewin'
_publ_contact_author_email       ABBIET@LIV.AC.UK

_publ_section_title              
;
Predicting Microporous Crystalline Polyimides
;

# Attachment 'A1.cif'

data_A1-
_database_code_depnum_ccdc_archive 'CCDC 731599'
_audit_creation_date             2009-05-01
_audit_creation_method           'Materials Studio'
_symmetry_space_group_name_H-M   P1
_symmetry_Int_Tables_number      1
_symmetry_cell_setting           triclinic
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
_cell_length_a                   12.5204
_cell_length_b                   4.7601
_cell_length_c                   4.7547
_cell_angle_alpha                78.5556
_cell_angle_beta                 102.5961
_cell_angle_gamma                102.5868
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
C1 C -0.10016 0.45655 0.13079 0.00000 Uiso 1.00
C2 C -0.06682 0.29051 -0.03487 0.00000 Uiso 1.00
C3 C 0.04379 0.28984 -0.03572 0.00000 Uiso 1.00
C4 C 0.13239 0.45529 0.12920 0.00000 Uiso 1.00
C5 C 0.09906 0.62132 0.29487 0.00000 Uiso 1.00
C6 C -0.01155 0.62199 0.29572 0.00000 Uiso 1.00
N7 N 0.24706 0.45473 0.12856 0.00000 Uiso 1.00
C8 C 0.33829 0.62006 0.29394 0.00000 Uiso 1.00
C9 C 0.43845 0.55301 0.22697 0.00000 Uiso 1.00
C10 C 0.40621 0.35699 0.03100 0.00000 Uiso 1.00
C11 C 0.28363 0.28920 -0.03692 0.00000 Uiso 1.00
C12 C 0.48317 0.25441 -0.07145 0.00000 Uiso 1.00
C13 C 0.59378 0.35882 0.03303 0.00000 Uiso 1.00
C14 C 0.62602 0.55485 0.22900 0.00000 Uiso 1.00
C15 C 0.54906 0.65742 0.33144 0.00000 Uiso 1.00
C16 C 0.74861 0.62264 0.29691 0.00000 Uiso 1.00
N17 N 0.78517 0.45711 0.13144 0.00000 Uiso 1.00
C18 C 0.69394 0.29177 -0.03394 0.00000 Uiso 1.00
O19 O 0.33409 0.78196 0.45589 0.00000 Uiso 1.00
O20 O 0.22561 0.12758 -0.19863 0.00000 Uiso 1.00
O21 O 0.80663 0.78426 0.45862 0.00000 Uiso 1.00
O22 O 0.69814 0.12988 -0.19590 0.00000 Uiso 1.00
H23 H -0.12507 0.14806 -0.17683 0.00000 Uiso 1.00
H24 H 0.05462 0.14708 -0.17814 0.00000 Uiso 1.00
H25 H 0.15730 0.76377 0.43682 0.00000 Uiso 1.00
H26 H -0.02239 0.76476 0.43814 0.00000 Uiso 1.00
H27 H 0.45836 0.09953 -0.22630 0.00000 Uiso 1.00
H28 H 0.57387 0.81231 0.48630 0.00000 Uiso 1.00
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_ccdc_geom_bond_type
C1 C2 1.398 . A
C1 C6 1.397 . A
C1 N17 1.437 1_455 S
C2 C3 1.386 . A
C2 H23 1.095 . S
C3 C4 1.397 . A
C3 H24 1.096 . S
C4 C5 1.398 . A
C4 N7 1.437 . S
C5 C6 1.386 . A
C5 H25 1.095 . S
C6 H26 1.096 . S
N7 C8 1.416 . S
N7 C11 1.418 . S
C8 C9 1.471 . S
C8 O19 1.209 . D
C9 C10 1.385 . A
C9 C15 1.382 . A
C10 C11 1.474 . S
C10 C12 1.381 . A
C11 O20 1.208 . D
C12 C13 1.382 . A
C12 H27 1.095 . S
C13 C14 1.385 . A
C13 C18 1.471 . S
C14 C15 1.381 . A
C14 C16 1.474 . S
C15 H28 1.095 . S
C16 N17 1.418 . S
C16 O21 1.208 . D
N17 C18 1.416 . S
N17 C1 1.437 1_655 S
C18 O22 1.209 . D

# Attachment 'A2.cif'

data_A2-
_database_code_depnum_ccdc_archive 'CCDC 731600'
_audit_creation_date             2009-05-01
_audit_creation_method           'Materials Studio'
_symmetry_space_group_name_H-M   P1
_symmetry_Int_Tables_number      1
_symmetry_cell_setting           triclinic
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
_cell_length_a                   10.4185
_cell_length_b                   4.8483
_cell_length_c                   6.2025
_cell_angle_alpha                87.0703
_cell_angle_beta                 130.3303
_cell_angle_gamma                82.1878
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
N1 N 0.21203 0.46717 0.19219 0.00000 Uiso 1.00
C2 C 0.34192 0.61541 0.34951 0.00000 Uiso 1.00
C3 C 0.45144 0.52857 0.28242 0.00000 Uiso 1.00
C4 C 0.38182 0.33674 0.09386 0.00000 Uiso 1.00
C5 C 0.22554 0.29316 0.03404 0.00000 Uiso 1.00
C6 C 0.45661 0.21981 -0.00957 0.00000 Uiso 1.00
C7 C 0.60440 0.30321 0.08460 0.00000 Uiso 1.00
C8 C 0.67401 0.49504 0.27316 0.00000 Uiso 1.00
C9 C 0.59922 0.61197 0.37658 0.00000 Uiso 1.00
C10 C 0.83029 0.53862 0.33298 0.00000 Uiso 1.00
N11 N 0.84380 0.36461 0.17483 0.00000 Uiso 1.00
C12 C 0.71391 0.21637 0.01751 0.00000 Uiso 1.00
O13 O 0.34979 0.77663 0.49851 0.00000 Uiso 1.00
O14 O 0.12413 0.14784 -0.11292 0.00000 Uiso 1.00
O15 O 0.93171 0.68394 0.47994 0.00000 Uiso 1.00
O16 O 0.70605 0.05515 -0.13149 0.00000 Uiso 1.00
H17 H 0.40267 0.06811 -0.15551 0.00000 Uiso 1.00
H18 H 0.65316 0.76367 0.52253 0.00000 Uiso 1.00
C19 C 1.00098 0.29339 0.21659 0.00000 Uiso 1.00
C20 C 1.05486 0.53839 0.15042 0.00000 Uiso 1.00
H21 H 0.98020 0.13977 0.07834 0.00000 Uiso 1.00
H22 H 1.10949 0.18019 0.43903 0.00000 Uiso 1.00
H23 H 1.07563 0.69200 0.28867 0.00000 Uiso 1.00
H24 H 0.94635 0.65159 -0.07201 0.00000 Uiso 1.00
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_ccdc_geom_bond_type
N1 C2 1.388 . S
N1 C5 1.387 . S
N1 C20 1.468 1_455 S
C2 C3 1.468 . S
C2 O13 1.210 . D
C3 C4 1.398 . A
C3 C9 1.380 . A
C4 C5 1.467 . S
C4 C6 1.380 . A
C5 O14 1.210 . D
C6 C7 1.380 . A
C6 H17 1.095 . S
C7 C8 1.398 . A
C7 C12 1.468 . S
C8 C9 1.380 . A
C8 C10 1.467 . S
C9 H18 1.095 . S
C10 N11 1.387 . S
C10 O15 1.210 . D
N11 C12 1.388 . S
N11 C19 1.468 . S
C12 O16 1.210 . D
C19 C20 1.525 . S
C19 H21 1.098 . S
C19 H22 1.104 . S
C20 N1 1.468 1_655 S
C20 H23 1.098 . S
C20 H24 1.104 . S

# Attachment 'A3.cif'

data_A3-
_database_code_depnum_ccdc_archive 'CCDC 731601'
_audit_creation_date             2009-05-01
_audit_creation_method           'Materials Studio'
_symmetry_space_group_name_H-M   P1
_symmetry_Int_Tables_number      1
_symmetry_cell_setting           triclinic
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
_cell_length_a                   21.2501
_cell_length_b                   21.2501
_cell_length_c                   3.9440
_cell_angle_alpha                92.4617
_cell_angle_beta                 87.5382
_cell_angle_gamma                59.8938
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
C1 C 0.36883 -0.67846 0.23424 0.00000 Uiso 1.00
C2 C 0.32935 -0.71438 0.24047 0.00000 Uiso 1.00
C3 C 0.36840 -0.78955 0.25851 0.00000 Uiso 1.00
C4 C 0.44357 -0.82860 0.27655 0.00000 Uiso 1.00
C5 C 0.47949 -0.78912 0.28278 0.00000 Uiso 1.00
C6 C 0.44374 -0.71421 0.25851 0.00000 Uiso 1.00
N7 N 0.48202 -0.67593 0.25851 0.00000 Uiso 1.00
N8 N 0.25265 -0.67571 0.23254 0.00000 Uiso 1.00
H9 H 0.33962 -0.61919 0.21042 0.00000 Uiso 1.00
H10 H 0.33853 -0.81942 0.25851 0.00000 Uiso 1.00
H11 H 0.53876 -0.81833 0.30660 0.00000 Uiso 1.00
C12 C 0.20776 -0.60895 0.42185 0.00000 Uiso 1.00
C13 C 0.13327 -0.58946 0.34548 0.00000 Uiso 1.00
C14 C 0.21356 -0.70096 0.04861 0.00000 Uiso 1.00
O15 O 0.24027 -0.75538 -0.14287 0.00000 Uiso 1.00
O16 O 0.22862 -0.57892 0.61609 0.00000 Uiso 1.00
C17 C 0.06789 -0.52843 0.46107 0.00000 Uiso 1.00
C18 C 0.00584 -0.52605 0.35256 0.00000 Uiso 1.00
C19 C 0.00901 -0.58184 0.13899 0.00000 Uiso 1.00
C20 C 0.07451 -0.64274 0.02259 0.00000 Uiso 1.00
C21 C 0.13655 -0.64500 0.13081 0.00000 Uiso 1.00
H22 H 0.06542 -0.48458 0.62919 0.00000 Uiso 1.00
H23 H 0.07707 -0.68668 -0.14517 0.00000 Uiso 1.00
C24 C -0.07100 -0.46975 0.43694 0.00000 Uiso 1.00
N25 N -0.10940 -0.49606 0.25543 0.00000 Uiso 1.00
C26 C -0.06562 -0.56283 0.06508 0.00000 Uiso 1.00
O27 O -0.08614 -0.59309 -0.12975 0.00000 Uiso 1.00
O28 O -0.09680 -0.41586 0.63173 0.00000 Uiso 1.00
C29 C 0.77578 -0.38217 0.25851 0.00000 Uiso 1.00
C30 C 0.81163 -0.45644 0.25673 0.00000 Uiso 1.00
C31 C 0.77599 -0.49491 0.25664 0.00000 Uiso 1.00
C32 C 0.70175 -0.45620 0.25851 0.00000 Uiso 1.00
C33 C 0.66305 -0.38196 0.26038 0.00000 Uiso 1.00
C34 C 0.70151 -0.34632 0.26029 0.00000 Uiso 1.00
N35 N 0.66189 -0.26735 0.26160 0.00000 Uiso 1.00
N36 N 0.66241 -0.49554 0.25851 0.00000 Uiso 1.00
H37 H 0.80545 -0.35250 0.25851 0.00000 Uiso 1.00
H38 H 0.80557 -0.55427 0.26262 0.00000 Uiso 1.00
H39 H 0.60368 -0.35238 0.25441 0.00000 Uiso 1.00
C40 C 0.59649 -0.47045 0.45372 0.00000 Uiso 1.00
C41 C 0.57695 -0.52644 0.37097 0.00000 Uiso 1.00
C42 C 0.68750 -0.56146 0.06331 0.00000 Uiso 1.00
C43 C 0.68820 -0.22895 0.08008 0.00000 Uiso 1.00
C44 C 0.57611 -0.14894 0.37804 0.00000 Uiso 1.00
C45 C 0.59513 -0.22357 0.45194 0.00000 Uiso 1.00
O46 O 0.56713 -0.41777 0.65654 0.00000 Uiso 1.00
O47 O 0.74018 -0.59082 -0.13952 0.00000 Uiso 1.00
O48 O 0.74210 -0.25475 -0.11471 0.00000 Uiso 1.00
O49 O 0.56486 -0.24410 0.64678 0.00000 Uiso 1.00
C50 C 0.51657 -0.52967 0.48932 0.00000 Uiso 1.00
C51 C 0.51351 -0.59016 0.37145 0.00000 Uiso 1.00
C52 C 0.56779 -0.64444 0.14557 0.00000 Uiso 1.00
C53 C 0.62828 -0.64138 0.02770 0.00000 Uiso 1.00
C54 C 0.63151 -0.58100 0.14605 0.00000 Uiso 1.00
C55 C 0.63190 -0.15212 0.16447 0.00000 Uiso 1.00
C56 C 0.62952 -0.09006 0.05595 0.00000 Uiso 1.00
C57 C 0.56849 -0.02469 0.17154 0.00000 Uiso 1.00
C58 C 0.51295 -0.02140 0.38621 0.00000 Uiso 1.00
C59 C 0.51521 -0.08345 0.49444 0.00000 Uiso 1.00
H60 H 0.47363 -0.48677 0.66605 0.00000 Uiso 1.00
H61 H 0.67118 -0.68432 -0.14902 0.00000 Uiso 1.00
H62 H 0.67337 -0.09253 -0.11217 0.00000 Uiso 1.00
H63 H 0.47127 -0.08089 0.66220 0.00000 Uiso 1.00
C64 C 0.54900 0.04981 0.09518 0.00000 Uiso 1.00
N65 N 0.48224 0.09470 0.28449 0.00000 Uiso 1.00
C66 C 0.45699 0.05561 0.46841 0.00000 Uiso 1.00
C67 C 0.45796 -0.61019 0.45402 0.00000 Uiso 1.00
C68 C 0.54777 -0.70000 0.06301 0.00000 Uiso 1.00
O69 O 0.40257 0.08232 0.65990 0.00000 Uiso 1.00
O70 O 0.57904 0.07067 -0.09907 0.00000 Uiso 1.00
O71 O 0.40486 -0.58114 0.65436 0.00000 Uiso 1.00
O72 O 0.57681 -0.75309 -0.13734 0.00000 Uiso 1.00
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_ccdc_geom_bond_type
C1 C2 1.389 . A
C1 C6 1.388 . A
C1 H9 1.101 . S
C2 C3 1.389 . A
C2 N8 1.413 . S
C3 C4 1.389 . A
C3 H10 1.100 . S
C4 C5 1.389 . A
C4 N65 1.413 1_545 S
C5 C6 1.388 . A
C5 H11 1.101 . S
C6 N7 1.409 . S
N7 C67 1.402 . S
N7 C68 1.402 . S
N8 C12 1.404 . S
N8 C14 1.403 . S
C12 C13 1.470 . S
C12 O16 1.209 . D
C13 C17 1.381 . A
C13 C21 1.393 . A
C14 O15 1.208 . D
C14 C21 1.472 . S
C17 C18 1.381 . A
C17 H22 1.098 . S
C18 C19 1.396 . A
C18 C24 1.472 . S
C19 C20 1.382 . A
C19 C26 1.473 . S
C20 C21 1.382 . A
C20 H23 1.098 . S
C24 N25 1.401 . S
C24 O28 1.209 . D
N25 C26 1.402 . S
N25 C30 1.451 1_455 S
C26 O27 1.209 . D
C29 C30 1.365 . A
C29 C34 1.365 . A
C29 H37 1.093 . S
C30 C31 1.365 . S
C30 N25 1.451 1_655 S
C31 C32 1.365 . A
C31 H38 1.093 . S
C32 C33 1.365 . A
C32 N36 1.449 . S
C33 C34 1.365 . A
C33 H39 1.093 . S
C34 N35 1.451 . S
N35 C43 1.401 . S
N35 C45 1.402 . S
N36 C40 1.401 . S
N36 C42 1.401 . S
C40 C41 1.473 . S
C40 O46 1.209 . D
C41 C50 1.382 . A
C41 C54 1.396 . A
C42 O47 1.209 . D
C42 C54 1.473 . S
C43 O48 1.209 . D
C43 C55 1.472 . S
C44 C45 1.473 . S
C44 C55 1.396 . A
C44 C59 1.382 . A
C45 O49 1.209 . D
C50 C51 1.381 . A
C50 H60 1.098 . S
C51 C52 1.394 . A
C51 C67 1.471 . S
C52 C53 1.381 . A
C52 C68 1.471 . S
C53 C54 1.382 . A
C53 H61 1.098 . S
C55 C56 1.381 . A
C56 C57 1.381 . A
C56 H62 1.098 . S
C57 C58 1.393 . A
C57 C64 1.470 . S
C58 C59 1.382 . A
C58 C66 1.472 . S
C59 H63 1.098 . S
C64 N65 1.404 . S
C64 O70 1.209 . D
N65 C66 1.403 . S
N65 C4 1.413 1_565 S
C66 O69 1.208 . D
C67 O71 1.209 . D
C68 O72 1.209 . D

# Attachment 'A4.cif'

data_A4-
_database_code_depnum_ccdc_archive 'CCDC 731602'
_audit_creation_date             2009-05-01
_audit_creation_method           'Materials Studio'
_symmetry_space_group_name_H-M   P1
_symmetry_Int_Tables_number      1
_symmetry_cell_setting           triclinic
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
_cell_length_a                   21.4562
_cell_length_b                   21.4568
_cell_length_c                   4.3095
_cell_angle_alpha                84.3146
_cell_angle_beta                 95.6958
_cell_angle_gamma                89.7794
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
C1 C -1.94868 0.53920 0.02128 0.00000 Uiso 1.00
C2 C -1.91840 0.48365 -0.00160 0.00000 Uiso 1.00
C3 C -1.94738 0.42723 -0.02926 0.00000 Uiso 1.00
C4 C -2.01370 0.42638 -0.03720 0.00000 Uiso 1.00
C5 C -2.04732 0.48118 0.00923 0.00000 Uiso 1.00
C6 C -2.01473 0.53831 0.02400 0.00000 Uiso 1.00
C7 C -2.04816 0.37173 -0.09269 0.00000 Uiso 1.00
C8 C -2.11075 0.36926 -0.06199 0.00000 Uiso 1.00
C9 C -2.14418 0.42233 0.00857 0.00000 Uiso 1.00
C10 C -2.11174 0.47941 0.02875 0.00000 Uiso 1.00
C11 C -2.14656 0.53545 0.04039 0.00000 Uiso 1.00
C12 C -2.11361 0.59257 0.03051 0.00000 Uiso 1.00
C13 C -2.05003 0.59370 0.03651 0.00000 Uiso 1.00
C14 C -2.20947 0.42033 0.03491 0.00000 Uiso 1.00
C15 C -2.23980 0.47534 0.06777 0.00000 Uiso 1.00
C16 C -2.21245 0.53317 0.05491 0.00000 Uiso 1.00
H17 H -2.13454 0.32476 -0.09364 0.00000 Uiso 1.00
H18 H -2.02724 0.63931 0.04652 0.00000 Uiso 1.00
N19 N -2.24570 0.36574 0.00621 0.00000 Uiso 1.00
N20 N -1.91241 0.59392 0.04722 0.00000 Uiso 1.00
N21 N -2.25240 0.58676 0.03656 0.00000 Uiso 1.00
N22 N -1.90993 0.37320 -0.04885 0.00000 Uiso 1.00
H23 H -1.86698 0.48457 0.00410 0.00000 Uiso 1.00
H24 H -2.02481 0.32911 -0.14845 0.00000 Uiso 1.00
H25 H -2.13793 0.63777 0.02547 0.00000 Uiso 1.00
H26 H -2.29061 0.47337 0.08648 0.00000 Uiso 1.00
C27 C -1.82738 0.65163 0.18069 0.00000 Uiso 1.00
C28 C -1.86138 0.68494 -0.07493 0.00000 Uiso 1.00
C29 C -1.77132 0.67222 0.31584 0.00000 Uiso 1.00
C30 C -1.84076 0.74164 -0.20785 0.00000 Uiso 1.00
C31 C -1.78406 0.76227 -0.07496 0.00000 Uiso 1.00
C32 C -1.75073 0.72828 0.18066 0.00000 Uiso 1.00
C33 C -1.74701 0.81764 -0.16899 0.00000 Uiso 1.00
C34 C -1.69276 0.76088 0.26826 0.00000 Uiso 1.00
C35 C -1.91676 0.64789 -0.16893 0.00000 Uiso 1.00
C36 C -1.85998 0.59366 0.26831 0.00000 Uiso 1.00
O37 O -1.75683 0.85716 -0.38882 0.00000 Uiso 1.00
O38 O -1.65283 0.74757 0.48308 0.00000 Uiso 1.00
O39 O -1.95630 0.65770 -0.38875 0.00000 Uiso 1.00
O40 O -1.84666 0.55374 0.48315 0.00000 Uiso 1.00
C41 C -1.82459 0.31719 -0.13811 0.00000 Uiso 1.00
C42 C -1.76962 0.29802 -0.24192 0.00000 Uiso 1.00
C43 C -1.85498 0.28130 0.08634 0.00000 Uiso 1.00
C44 C -1.74630 0.24060 -0.10821 0.00000 Uiso 1.00
C45 C -1.77579 0.20421 0.11800 0.00000 Uiso 1.00
C46 C -1.83143 0.22346 0.21913 0.00000 Uiso 1.00
C47 C -1.68935 0.20827 -0.17119 0.00000 Uiso 1.00
C48 C -1.73661 0.14769 0.22116 0.00000 Uiso 1.00
C49 C -1.85960 0.37584 -0.23331 0.00000 Uiso 1.00
C50 C -1.91036 0.31712 0.15191 0.00000 Uiso 1.00
O51 O -1.65310 0.22307 -0.36293 0.00000 Uiso 1.00
O52 O -1.74311 0.10634 0.42644 0.00000 Uiso 1.00
O53 O -1.84915 0.41796 -0.42797 0.00000 Uiso 1.00
O54 O -1.94701 0.30504 0.34429 0.00000 Uiso 1.00
C55 C -0.63229 2.11334 0.05454 0.00000 Uiso 1.00
C56 C -0.57445 2.14069 0.06744 0.00000 Uiso 1.00
C57 C -0.51945 2.11036 0.03463 0.00000 Uiso 1.00
C58 C -0.52145 2.04507 0.00829 0.00000 Uiso 1.00
C59 C -0.57853 2.01263 0.02846 0.00000 Uiso 1.00
C60 C -0.63457 2.04746 0.04003 0.00000 Uiso 1.00
C61 C -0.46838 2.01164 -0.06221 0.00000 Uiso 1.00
C62 C -0.47084 1.94905 -0.09283 0.00000 Uiso 1.00
C63 C -0.52549 1.91459 -0.03735 0.00000 Uiso 1.00
C64 C -0.58030 1.94821 0.00902 0.00000 Uiso 1.00
C65 C -0.63742 1.91562 0.02382 0.00000 Uiso 1.00
C66 C -0.69282 1.95092 0.03628 0.00000 Uiso 1.00
C67 C -0.69169 2.01450 0.03016 0.00000 Uiso 1.00
C68 C -0.52634 1.84827 -0.02933 0.00000 Uiso 1.00
C69 C -0.58275 1.81929 -0.00165 0.00000 Uiso 1.00
C70 C -0.63831 1.84957 0.02119 0.00000 Uiso 1.00
H71 H -0.42822 1.92569 -0.14854 0.00000 Uiso 1.00
H72 H -0.73690 2.03882 0.02506 0.00000 Uiso 1.00
N73 N -0.47230 1.81082 -0.04887 0.00000 Uiso 1.00
N74 N -0.68589 2.15329 0.03619 0.00000 Uiso 1.00
N75 N -0.69303 1.81330 0.04715 0.00000 Uiso 1.00
N76 N -0.46486 2.14658 0.00600 0.00000 Uiso 1.00
H77 H -0.57249 2.19150 0.08616 0.00000 Uiso 1.00
H78 H -0.42388 2.03542 -0.09386 0.00000 Uiso 1.00
H79 H -0.73843 1.92813 0.04632 0.00000 Uiso 1.00
H80 H -0.58367 1.76788 0.00408 0.00000 Uiso 1.00
C81 C -0.40746 2.23164 -0.12985 0.00000 Uiso 1.00
C82 C -0.38719 2.28808 -0.26266 0.00000 Uiso 1.00
C83 C -0.37327 2.19686 0.12061 0.00000 Uiso 1.00
C84 C -0.33075 2.30835 -0.12977 0.00000 Uiso 1.00
C85 C -0.29597 2.27416 0.12069 0.00000 Uiso 1.00
C86 C -0.31617 2.21706 0.25071 0.00000 Uiso 1.00
C87 C -0.29855 2.36682 -0.21278 0.00000 Uiso 1.00
C88 C -0.24028 2.31078 0.21413 0.00000 Uiso 1.00
C89 C -0.46594 2.19943 -0.21294 0.00000 Uiso 1.00
C90 C -0.40989 2.14117 0.21397 0.00000 Uiso 1.00
O91 O -0.31233 2.40789 -0.42158 0.00000 Uiso 1.00
O92 O -0.19965 2.29999 0.42783 0.00000 Uiso 1.00
O93 O -0.50701 2.21321 -0.42178 0.00000 Uiso 1.00
O94 O -0.39910 2.10054 0.42765 0.00000 Uiso 1.00
C95 C -0.38040 1.75587 0.08647 0.00000 Uiso 1.00
C96 C -0.32256 1.73232 0.21937 0.00000 Uiso 1.00
C97 C -0.41629 1.72548 -0.13804 0.00000 Uiso 1.00
C98 C -0.30332 1.67667 0.11828 0.00000 Uiso 1.00
C99 C -0.33970 1.64718 -0.10798 0.00000 Uiso 1.00
C100 C -0.39712 1.67050 -0.24180 0.00000 Uiso 1.00
C101 C -0.24680 1.63749 0.22153 0.00000 Uiso 1.00
C102 C -0.30738 1.59023 -0.17090 0.00000 Uiso 1.00
C103 C -0.41622 1.81125 0.15197 0.00000 Uiso 1.00
C104 C -0.47494 1.76049 -0.23335 0.00000 Uiso 1.00
O105 O -0.20545 1.64399 0.42687 0.00000 Uiso 1.00
O106 O -0.32217 1.55397 -0.36265 0.00000 Uiso 1.00
O107 O -0.40415 1.84792 0.34435 0.00000 Uiso 1.00
O108 O -0.51706 1.75004 -0.42808 0.00000 Uiso 1.00
H109 H -1.74437 0.64528 0.51481 0.00000 Uiso 1.00
H110 H -1.86710 0.76796 -0.41072 0.00000 Uiso 1.00
H111 H -1.74564 0.32683 -0.41718 0.00000 Uiso 1.00
H112 H -1.85491 0.19507 0.39782 0.00000 Uiso 1.00
H113 H -0.41482 2.31570 -0.45707 0.00000 Uiso 1.00
H114 H -0.28920 2.19009 0.44954 0.00000 Uiso 1.00
H115 H -0.29418 1.75581 0.39811 0.00000 Uiso 1.00
H116 H -0.42593 1.64652 -0.41711 0.00000 Uiso 1.00
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_ccdc_geom_bond_type
C1 C2 1.372 . A
C1 C6 1.418 . A
C1 N20 1.419 . S
C2 C3 1.373 . A
C2 H23 1.101 . S
C3 C4 1.420 . A
C3 N22 1.422 . S
C4 C5 1.418 . A
C4 C7 1.416 . A
C5 C6 1.417 . A
C5 C10 1.394 . A
C6 C13 1.415 . A
C7 C8 1.363 . A
C7 H24 1.099 . S
C8 C9 1.417 . A
C8 H17 1.098 . S
C9 C10 1.417 . A
C9 C14 1.417 . A
C10 C11 1.421 . A
C11 C12 1.416 . A
C11 C16 1.422 . A
C12 C13 1.362 . A
C12 H25 1.097 . S
C13 H18 1.098 . S
C14 C15 1.372 . A
C14 N19 1.417 . S
C15 C16 1.373 . A
C15 H26 1.102 . S
C16 N21 1.423 . S
N19 C87 1.400 1_335 S
N19 C88 1.406 1_335 S
N20 C36 1.400 . S
N20 C35 1.409 . S
N21 C101 1.410 1_345 S
N21 C102 1.405 1_345 S
N22 C49 1.401 . S
N22 C50 1.411 . S
C27 C28 1.392 . A
C27 C29 1.378 . A
C27 C36 1.464 . S
C28 C30 1.386 . A
C28 C35 1.478 . S
C29 C32 1.378 . A
C29 H109 1.098 . S
C30 C31 1.386 . A
C30 H110 1.097 . S
C31 C32 1.392 . A
C31 C33 1.478 . S
C32 C34 1.464 . S
C33 O37 1.209 . D
C33 N75 1.409 1_445 S
C34 O38 1.209 . D
C34 N75 1.400 1_445 S
C35 O39 1.209 . D
C36 O40 1.209 . D
C41 C42 1.378 . A
C41 C43 1.391 . A
C41 C49 1.465 . S
C42 C44 1.378 . A
C42 H111 1.097 . S
C43 C46 1.386 . A
C43 C50 1.478 . S
C44 C45 1.391 . A
C44 C47 1.464 . S
C45 C46 1.386 . A
C45 C48 1.479 . S
C46 H112 1.097 . S
C47 O51 1.211 . D
C47 N74 1.405 1_435 S
C48 O52 1.208 . D
C48 N74 1.410 1_435 S
C49 O53 1.208 . D
C50 O54 1.209 . D
C55 C56 1.373 . A
C55 C60 1.422 . A
C55 N74 1.423 . S
C56 C57 1.372 . A
C56 H77 1.102 . S
C57 C58 1.417 . A
C57 N76 1.417 . S
C58 C59 1.417 . A
C58 C61 1.417 . A
C59 C60 1.421 . A
C59 C64 1.394 . A
C60 C67 1.416 . A
C61 C62 1.363 . A
C61 H78 1.098 . S
C62 C63 1.416 . A
C62 H71 1.099 . S
C63 C64 1.418 . A
C63 C68 1.420 . A
C64 C65 1.417 . A
C65 C66 1.415 . A
C65 C70 1.419 . A
C66 C67 1.362 . A
C66 H79 1.098 . S
C67 H72 1.097 . S
C68 C69 1.373 . A
C68 N73 1.422 . S
C69 C70 1.372 . A
C69 H80 1.101 . S
C70 N75 1.419 . S
N73 C103 1.411 . S
N73 C104 1.401 . S
N74 C47 1.405 1_675 S
N74 C48 1.410 1_675 S
N75 C33 1.409 1_665 S
N75 C34 1.400 1_665 S
N76 C89 1.400 . S
N76 C90 1.406 . S
C81 C82 1.378 . A
C81 C83 1.393 . A
C81 C89 1.465 . S
C82 C84 1.378 . A
C82 H113 1.098 . S
C83 C86 1.385 . A
C83 C90 1.477 . S
C84 C85 1.393 . A
C84 C87 1.465 . S
C85 C86 1.385 . A
C85 C88 1.477 . S
C86 H114 1.098 . S
C87 O91 1.209 . D
C87 N19 1.400 1_775 S
C88 O92 1.208 . D
C88 N19 1.406 1_775 S
C89 O93 1.209 . D
C90 O94 1.208 . D
C95 C96 1.386 . A
C95 C97 1.391 . A
C95 C103 1.478 . S
C96 C98 1.386 . A
C96 H115 1.097 . S
C97 C100 1.378 . A
C97 C104 1.465 . S
C98 C99 1.391 . A
C98 C101 1.479 . S
C99 C100 1.378 . A
C99 C102 1.464 . S
C100 H116 1.097 . S
C101 O105 1.208 . D
C101 N21 1.410 1_765 S
C102 O106 1.211 . D
C102 N21 1.405 1_765 S
C103 O107 1.209 . D
C104 O108 1.208 . D

# Attachment 'A5.cif'

data_A5-
_database_code_depnum_ccdc_archive 'CCDC 731603'
_audit_creation_date             2009-05-01
_audit_creation_method           'Materials Studio'
_symmetry_space_group_name_H-M   P1
_symmetry_Int_Tables_number      1
_symmetry_cell_setting           triclinic
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
_cell_length_a                   41.4552
_cell_length_b                   42.4335
_cell_length_c                   42.5491
_cell_angle_alpha                89.8870
_cell_angle_beta                 90.1647
_cell_angle_gamma                90.1100
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
C1 C -0.21064 -0.14655 -0.16312 0.00000 Uiso 1.00
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C4 C -0.19037 -0.16807 -0.18425 0.00000 Uiso 1.00
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C478 C 1.19333 0.20498 0.96229 0.00000 Uiso 1.00
C479 C 1.10731 0.20373 0.98089 0.00000 Uiso 1.00
N480 N 1.11910 0.17843 0.99876 0.00000 Uiso 1.00
H481 H 0.68558 0.67476 0.92932 0.00000 Uiso 1.00
H482 H 0.64745 0.77163 0.98731 0.00000 Uiso 1.00
H483 H 1.11719 0.25548 0.93745 0.00000 Uiso 1.00
H484 H 1.21446 0.19103 0.96924 0.00000 Uiso 1.00
N485 N 0.62224 1.02620 0.66524 0.00000 Uiso 1.00
C486 C 0.61701 0.99374 0.66867 0.00000 Uiso 1.00
C487 C 0.64148 0.98381 0.69172 0.00000 Uiso 1.00
C488 C 0.65980 1.00999 0.70051 0.00000 Uiso 1.00
C489 C 0.68490 1.00779 0.72183 0.00000 Uiso 1.00
C490 C 0.69061 0.97813 0.73408 0.00000 Uiso 1.00
C491 C 0.67203 0.95203 0.72557 0.00000 Uiso 1.00
C492 C 0.64706 0.95418 0.70410 0.00000 Uiso 1.00
C493 C 0.71536 0.96807 0.75681 0.00000 Uiso 1.00
N494 N 0.70966 0.93573 0.76072 0.00000 Uiso 1.00
H495 H 0.69942 1.02835 0.72863 0.00000 Uiso 1.00
H496 H 0.63255 0.93362 0.69730 0.00000 Uiso 1.00
N497 N 0.45563 1.53458 1.00059 0.00000 Uiso 1.00
C498 C 0.45835 1.53405 0.96776 0.00000 Uiso 1.00
C499 C 0.43392 1.51090 0.95767 0.00000 Uiso 1.00
C500 C 0.41849 1.49887 0.98423 0.00000 Uiso 1.00
C501 C 0.39476 1.47605 0.98219 0.00000 Uiso 1.00
C502 C 0.38707 1.46598 0.95222 0.00000 Uiso 1.00
C503 C 0.40210 1.47830 0.92563 0.00000 Uiso 1.00
C504 C 0.42597 1.50103 0.92768 0.00000 Uiso 1.00
C505 C 0.36355 1.44189 0.94241 0.00000 Uiso 1.00
N506 N 0.36566 1.44146 0.90943 0.00000 Uiso 1.00
N507 N 0.95986 1.02956 1.00175 0.00000 Uiso 1.00
C508 C 0.93774 1.00760 1.01368 0.00000 Uiso 1.00
C509 C 0.92212 0.99441 0.98555 0.00000 Uiso 1.00
C510 C 0.93526 1.00864 0.95890 0.00000 Uiso 1.00
C511 C 0.92548 1.00055 0.92889 0.00000 Uiso 1.00
C512 C 0.90188 0.97757 0.92691 0.00000 Uiso 1.00
C513 C 0.88857 0.96358 0.95360 0.00000 Uiso 1.00
C514 C 0.89836 0.97162 0.98359 0.00000 Uiso 1.00
C515 C 0.88692 0.96353 0.89881 0.00000 Uiso 1.00
N516 N 0.86491 0.94148 0.91086 0.00000 Uiso 1.00
H517 H 0.38284 1.46640 1.00312 0.00000 Uiso 1.00
H518 H 0.43798 1.51057 0.90675 0.00000 Uiso 1.00
H519 H 0.93593 1.01160 0.90790 0.00000 Uiso 1.00
H520 H 0.88800 0.96047 1.00458 0.00000 Uiso 1.00
C521 C 0.67998 0.41788 0.23974 0.00000 Uiso 1.00
C522 C 0.64744 0.52925 0.17440 0.00000 Uiso 1.00
O523 O 0.74374 0.47121 0.24982 0.00000 Uiso 1.00
O524 O 0.66752 0.39242 0.24377 0.00000 Uiso 1.00
O525 O 0.66103 0.55370 0.16821 0.00000 Uiso 1.00
O526 O 0.58112 0.47826 0.16926 0.00000 Uiso 1.00
C527 C 0.45506 0.67540 0.20167 0.00000 Uiso 1.00
C528 C 0.39310 0.78903 0.23432 0.00000 Uiso 1.00
O529 O 0.46977 0.72989 0.14144 0.00000 Uiso 1.00
O530 O 0.45814 0.64963 0.21341 0.00000 Uiso 1.00
O531 O 0.39169 0.81532 0.22341 0.00000 Uiso 1.00
O532 O 0.37345 0.73322 0.29192 0.00000 Uiso 1.00
C533 C 0.13751 0.49709 0.65109 0.00000 Uiso 1.00
C534 C 0.19449 0.46096 0.76618 0.00000 Uiso 1.00
O535 O 0.13901 0.48869 0.62402 0.00000 Uiso 1.00
O536 O 0.10677 0.54668 0.70941 0.00000 Uiso 1.00
O537 O 0.19286 0.46935 0.79326 0.00000 Uiso 1.00
O538 O 0.22563 0.41146 0.70802 0.00000 Uiso 1.00
C539 C 0.94946 0.71607 0.65600 0.00000 Uiso 1.00
C540 C 0.88196 0.74464 0.76726 0.00000 Uiso 1.00
O541 O 0.95319 0.72817 0.63053 0.00000 Uiso 1.00
O542 O 0.96350 0.65441 0.70901 0.00000 Uiso 1.00
O543 O 0.87766 0.73202 0.79239 0.00000 Uiso 1.00
O544 O 0.86964 0.80710 0.71471 0.00000 Uiso 1.00
C545 C 0.43198 0.51411 1.01238 0.00000 Uiso 1.00
C546 C 0.38839 0.46303 0.89752 0.00000 Uiso 1.00
O547 O 0.47720 0.54969 0.95272 0.00000 Uiso 1.00
O548 O 0.42555 0.51081 1.03988 0.00000 Uiso 1.00
O549 O 0.34612 0.42522 0.95799 0.00000 Uiso 1.00
O550 O 0.39417 0.46716 0.87000 0.00000 Uiso 1.00
C551 C 0.39955 0.27409 0.75263 0.00000 Uiso 1.00
C552 C 0.42353 0.17370 0.66929 0.00000 Uiso 1.00
O553 O 0.41488 0.29567 0.76368 0.00000 Uiso 1.00
O554 O 0.32731 0.23204 0.74452 0.00000 Uiso 1.00
O555 O 0.49510 0.21705 0.67605 0.00000 Uiso 1.00
O556 O 0.40848 0.15173 0.65866 0.00000 Uiso 1.00
C557 C 0.64749 0.16678 0.48692 0.00000 Uiso 1.00
C558 C 0.70697 0.28094 0.45103 0.00000 Uiso 1.00
O559 O 0.62508 0.22404 0.54180 0.00000 Uiso 1.00
O560 O 0.64713 0.14009 0.47703 0.00000 Uiso 1.00
O561 O 0.70940 0.30705 0.46208 0.00000 Uiso 1.00
O562 O 0.72351 0.22513 0.39272 0.00000 Uiso 1.00
C563 C 0.96830 0.19011 0.19639 0.00000 Uiso 1.00
C564 C 0.86415 0.27143 0.22198 0.00000 Uiso 1.00
O565 O 0.90866 0.26353 0.29156 0.00000 Uiso 1.00
O566 O 0.84162 0.28224 0.20748 0.00000 Uiso 1.00
O567 O 0.99051 0.17900 0.21113 0.00000 Uiso 1.00
O568 O 0.92430 0.19894 0.12658 0.00000 Uiso 1.00
C569 C 0.97082 0.49472 0.49530 0.00000 Uiso 1.00
C570 C 0.85483 0.45707 0.43662 0.00000 Uiso 1.00
O571 O 0.91078 0.54739 0.51905 0.00000 Uiso 1.00
O572 O 0.99843 0.48563 0.49569 0.00000 Uiso 1.00
O573 O 0.82713 0.46592 0.43643 0.00000 Uiso 1.00
O574 O 0.91527 0.40534 0.41181 0.00000 Uiso 1.00
C575 C 0.42873 1.03649 0.49110 0.00000 Uiso 1.00
C576 C 0.39739 0.92293 0.42928 0.00000 Uiso 1.00
O577 O 0.41772 1.06282 0.49211 0.00000 Uiso 1.00
O578 O 0.48555 0.97993 0.51408 0.00000 Uiso 1.00
O579 O 0.34243 0.97978 0.40320 0.00000 Uiso 1.00
O580 O 0.40730 0.89616 0.42927 0.00000 Uiso 1.00
C581 C 0.68384 0.92422 0.74275 0.00000 Uiso 1.00
C582 C 0.64760 1.03789 0.68370 0.00000 Uiso 1.00
O583 O 0.73638 0.98283 0.76996 0.00000 Uiso 1.00
O584 O 0.67477 0.89713 0.74249 0.00000 Uiso 1.00
O585 O 0.65613 1.06513 0.68452 0.00000 Uiso 1.00
O586 O 0.59635 0.97884 0.65512 0.00000 Uiso 1.00
C587 C 0.17916 0.27316 0.91151 0.00000 Uiso 1.00
C588 C 0.15237 0.17350 0.99541 0.00000 Uiso 1.00
O589 O 0.16382 0.29360 0.89849 0.00000 Uiso 1.00
O590 O 0.25244 0.23560 0.92773 0.00000 Uiso 1.00
O591 O 0.07949 0.21220 0.98013 0.00000 Uiso 1.00
O592 O 0.16759 0.15312 1.00863 0.00000 Uiso 1.00
C593 C 0.69416 0.78026 0.93759 0.00000 Uiso 1.00
C594 C 0.63951 0.66607 0.97991 0.00000 Uiso 1.00
O595 O 0.69234 0.80778 0.94466 0.00000 Uiso 1.00
O596 O 0.72572 0.72032 0.89054 0.00000 Uiso 1.00
O597 O 0.60610 0.72671 1.02486 0.00000 Uiso 1.00
O598 O 0.64199 0.63841 0.97370 0.00000 Uiso 1.00
C599 C 0.21713 0.75054 1.42983 0.00000 Uiso 1.00
C600 C 0.10308 0.71606 1.49325 0.00000 Uiso 1.00
O601 O 0.15791 0.80530 1.40861 0.00000 Uiso 1.00
O602 O 0.24443 0.74070 1.42825 0.00000 Uiso 1.00
O603 O 0.07566 0.72555 1.49455 0.00000 Uiso 1.00
O604 O 0.16286 0.66209 1.51514 0.00000 Uiso 1.00
C605 C 0.86436 0.94019 0.94378 0.00000 Uiso 1.00
C606 C 0.95973 1.03177 0.96887 0.00000 Uiso 1.00
O607 O 0.89148 0.96848 0.87119 0.00000 Uiso 1.00
O608 O 0.84744 0.92283 0.95916 0.00000 Uiso 1.00
O609 O 0.97673 1.04919 0.95367 0.00000 Uiso 1.00
O610 O 0.93367 1.00196 1.04125 0.00000 Uiso 1.00
C611 C 1.11013 1.02346 1.20189 0.00000 Uiso 1.00
C612 C 1.20090 0.92789 1.22771 0.00000 Uiso 1.00
O613 O 1.14240 0.99932 1.12996 0.00000 Uiso 1.00
O614 O 1.09213 1.03993 1.21691 0.00000 Uiso 1.00
O615 O 1.21879 0.91144 1.21251 0.00000 Uiso 1.00
O616 O 1.17004 0.95292 1.29991 0.00000 Uiso 1.00
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_ccdc_geom_bond_type
C1 C2 1.538 . S
C1 C3 1.536 . S
C1 C4 1.536 . S
C1 C5 1.538 . S
C2 C6 1.398 . A
C2 C10 1.399 . A
C3 C11 1.397 . A
C3 C15 1.400 . A
C4 C16 1.398 . A
C4 C20 1.397 . A
C5 C21 1.398 . A
C5 C25 1.400 . A
C6 C7 1.386 . A
C6 H26 1.099 . S
C7 C8 1.394 . A
C7 H27 1.100 . S
C8 C9 1.394 . A
C8 N516 1.408 1_444 S
C9 C10 1.385 . A
C9 H28 1.100 . S
C10 H29 1.101 . S
C11 C12 1.387 . A
C11 H30 1.099 . S
C12 C13 1.394 . A
C12 H31 1.100 . S
C13 C14 1.393 . A
C13 N494 1.406 1_444 S
C14 C15 1.385 . A
C14 H32 1.100 . S
C15 H33 1.101 . S
C16 C17 1.386 . A
C16 H34 1.101 . S
C17 C18 1.396 . A
C17 H35 1.100 . S
C18 C19 1.395 . A
C18 N458 1.413 1_444 S
C19 C20 1.385 . A
C19 H36 1.100 . S
C20 H37 1.099 . S
C21 C22 1.386 . A
C21 H38 1.098 . S
C22 C23 1.394 . A
C22 H39 1.100 . S
C23 C24 1.393 . A
C23 N461 1.406 1_444 S
C24 C25 1.386 . A
C24 H40 1.100 . S
C25 H41 1.100 . S
C42 C43 1.539 . S
C42 C44 1.541 . S
C42 C326 1.541 1_665 S
C42 C308 1.539 1_566 S
C43 C45 1.397 . A
C43 C49 1.401 . A
C44 C50 1.401 . A
C44 C54 1.397 . A
C45 C46 1.386 . A
C45 H55 1.098 . S
C46 C47 1.394 . A
C46 H56 1.100 . S
C47 C48 1.393 . A
C47 N507 1.407 1_444 S
C48 C49 1.386 . A
C48 H57 1.100 . S
C49 H58 1.101 . S
C50 C51 1.386 . A
C50 H59 1.101 . S
C51 C52 1.393 . A
C51 H60 1.100 . S
C52 C53 1.394 . A
C52 N341 1.409 1_445 S
C53 C54 1.386 . A
C53 H61 1.100 . S
C54 H62 1.098 . S
C63 C65 1.397 . A
C63 C69 1.398 . A
C63 C287 1.538 1_565 S
C64 C70 1.398 . A
C64 C74 1.398 . A
C64 C287 1.536 1_565 S
C65 C66 1.385 . A
C65 H75 1.100 . S
C66 C67 1.396 . A
C66 H76 1.100 . S
C67 C68 1.396 . A
C67 N413 1.416 1_454 S
C68 C69 1.387 . A
C68 H77 1.100 . S
C69 H78 1.100 . S
C70 C71 1.386 . A
C70 H79 1.100 . S
C71 C72 1.394 . A
C71 H80 1.100 . S
C72 C73 1.394 . A
C72 N485 1.406 1_444 S
C73 C74 1.386 . A
C73 H81 1.100 . S
C74 H82 1.101 . S
C83 C84 1.543 . S
C83 C85 1.537 . S
C83 C268 1.542 1_556 S
C83 C267 1.539 1_556 S
C84 C86 1.401 . A
C84 C90 1.398 . A
C85 C91 1.398 . A
C85 C95 1.399 . A
C86 C87 1.386 . A
C86 H96 1.101 . S
C87 C88 1.393 . A
C87 H97 1.100 . S
C88 C89 1.394 . A
C88 N497 1.407 1_434 S
C89 C90 1.387 . A
C89 H98 1.100 . S
C90 H99 1.097 . S
C91 C92 1.387 . A
C91 H100 1.099 . S
C92 C93 1.394 . A
C92 H101 1.100 . S
C93 C94 1.394 . A
C93 N470 1.406 1_444 S
C94 C95 1.385 . A
C94 H102 1.100 . S
C95 H103 1.101 . S
C104 C105 1.535 . S
C104 C106 1.535 . S
C104 C247 1.535 1_655 S
C104 C248 1.536 1_655 S
C105 C107 1.397 . A
C105 C111 1.397 . A
C106 C112 1.398 . A
C106 C116 1.398 . A
C107 C108 1.386 . A
C107 H117 1.100 . S
C108 C109 1.395 . A
C108 H118 1.100 . S
C109 C110 1.395 . A
C109 N435 1.412 1_444 S
C110 C111 1.386 . A
C110 H119 1.100 . S
C111 H120 1.100 . S
C112 C113 1.385 . A
C112 H336 1.100 . S
C113 C114 1.394 . A
C113 H121 1.100 . S
C114 C115 1.394 . A
C114 N449 1.407 1_444 S
C115 C116 1.386 . A
C115 H122 1.100 . S
C116 H123 1.100 . S
C124 C125 1.537 . S
C124 C126 1.536 . S
C124 C127 1.539 . S
C124 C128 1.539 . S
C125 C129 1.399 . A
C125 C133 1.398 . A
C126 C134 1.397 . A
C126 C138 1.399 . A
C127 C139 1.399 . A
C127 C143 1.398 . A
C128 C144 1.396 . A
C128 C148 1.399 . A
C129 C130 1.386 . A
C129 H149 1.101 . S
C130 C131 1.394 . A
C130 H150 1.100 . S
C131 C132 1.394 . A
C131 N422 1.405 1_454 S
C132 C133 1.386 . A
C132 H151 1.100 . S
C133 H152 1.099 . S
C134 C135 1.386 . A
C134 H153 1.099 . S
C135 C136 1.395 . A
C135 H154 1.100 . S
C136 C137 1.394 . A
C136 N338 1.408 1_444 S
C137 C138 1.385 . A
C137 H155 1.100 . S
C138 H156 1.100 . S
C139 C140 1.386 . A
C139 H157 1.100 . S
C140 C141 1.395 . A
C140 H158 1.100 . S
C141 C142 1.394 . A
C141 N340 1.409 1_444 S
C142 C143 1.386 . A
C142 H159 1.100 . S
C143 H160 1.099 . S
C144 C145 1.387 . A
C144 H161 1.099 . S
C145 C146 1.396 . A
C145 H162 1.100 . S
C146 C147 1.395 . A
C146 N360 1.418 1_444 S
C147 C148 1.386 . A
C147 H163 1.100 . S
C148 H164 1.101 . S
C165 C166 1.537 . S
C165 C167 1.540 . S
C165 C168 1.538 . S
C165 C169 1.539 . S
C166 C170 1.399 . A
C166 C174 1.397 . A
C167 C175 1.396 . A
C167 C179 1.399 . A
C168 C180 1.399 . A
C168 C184 1.397 . A
C169 C185 1.397 . A
C169 C189 1.398 . A
C170 C171 1.384 . A
C170 H190 1.101 . S
C171 C172 1.394 . A
C171 H191 1.100 . S
C172 C173 1.395 . A
C172 N444 1.411 1_444 S
C173 C174 1.387 . A
C173 H192 1.100 . S
C174 H193 1.099 . S
C175 C176 1.387 . A
C175 H194 1.098 . S
C176 C177 1.396 . A
C176 H195 1.100 . S
C177 C178 1.396 . A
C177 N365 1.419 1_444 S
C178 C179 1.386 . A
C178 H196 1.100 . S
C179 H197 1.101 . S
C180 C181 1.386 . A
C180 H198 1.101 . S
C181 C182 1.394 . A
C181 H199 1.100 . S
C182 C183 1.394 . A
C182 N377 1.409 1_444 S
C183 C184 1.386 . A
C183 H200 1.100 . S
C184 H201 1.099 . S
C185 C186 1.386 . A
C185 H202 1.099 . S
C186 C187 1.396 . A
C186 H203 1.100 . S
C187 C188 1.396 . A
C187 N396 1.418 1_444 S
C188 C189 1.386 . A
C188 H204 1.099 . S
C189 H205 1.101 . S
C206 C207 1.536 . S
C206 C208 1.535 . S
C206 C209 1.536 . S
C206 C210 1.535 . S
C207 C211 1.397 . A
C207 C215 1.397 . A
C208 C216 1.397 . A
C208 C220 1.398 . A
C209 C221 1.398 . A
C209 C225 1.398 . A
C210 C226 1.398 . A
C210 C230 1.398 . A
C211 C212 1.387 . A
C211 H231 1.100 . S
C212 C213 1.396 . A
C212 H232 1.100 . S
C213 C214 1.396 . A
C213 N506 1.416 1_434 S
C214 C215 1.386 . A
C214 H233 1.100 . S
C215 H234 1.100 . S
C216 C217 1.386 . A
C216 H235 1.100 . S
C217 C218 1.395 . A
C217 H236 1.100 . S
C218 C219 1.395 . A
C218 N434 1.410 1_444 S
C219 C220 1.386 . A
C219 H237 1.100 . S
C220 H238 1.100 . S
C221 C222 1.385 . A
C221 H239 1.100 . S
C222 C223 1.394 . A
C222 H240 1.100 . S
C223 C224 1.394 . A
C223 N401 1.407 1_444 S
C224 C225 1.386 . A
C224 H241 1.100 . S
C225 H242 1.100 . S
C226 C227 1.385 . A
C226 H243 1.100 . S
C227 C228 1.394 . A
C227 H244 1.100 . S
C228 C229 1.395 . A
C228 N471 1.409 1_344 S
C229 C230 1.387 . A
C229 H245 1.100 . S
C230 H246 1.100 . S
C247 C249 1.398 . A
C247 C253 1.398 . A
C247 C104 1.535 1_455 S
C248 C254 1.398 . A
C248 C258 1.398 . A
C248 C104 1.536 1_455 S
C249 C250 1.386 . A
C249 H259 1.100 . S
C250 C251 1.394 . A
C250 H260 1.100 . S
C251 C252 1.395 . A
C251 N343 1.409 1_444 S
C252 C253 1.386 . A
C252 H261 1.100 . S
C253 H262 1.100 . S
C254 C255 1.385 . A
C254 H263 1.100 . S
C255 C256 1.395 . A
C255 H264 1.100 . S
C256 C257 1.395 . A
C256 N425 1.411 1_444 S
C257 C258 1.387 . A
C257 H265 1.100 . S
C258 H266 1.100 . S
C267 C269 1.396 . A
C267 C273 1.399 . A
C267 C83 1.539 1_554 S
C268 C274 1.398 . A
C268 C278 1.398 . A
C268 C83 1.542 1_554 S
C269 C270 1.387 . A
C269 H279 1.098 . S
C270 C271 1.396 . A
C270 H280 1.100 . S
C271 C272 1.396 . A
C271 N374 1.419 1_444 S
C272 C273 1.385 . A
C272 H281 1.100 . S
C273 H282 1.100 . S
C274 C275 1.387 . A
C274 H283 1.101 . S
C275 C276 1.396 . A
C275 H284 1.100 . S
C276 C277 1.396 . A
C276 N351 1.418 1_444 S
C277 C278 1.386 . A
C277 H285 1.100 . S
C278 H286 1.099 . S
C287 C288 1.538 . S
C287 C289 1.535 . S
C287 C64 1.536 1_545 S
C287 C63 1.538 1_545 S
C288 C290 1.398 . A
C288 C294 1.396 . A
C289 C295 1.399 . A
C289 C299 1.397 . A
C290 C291 1.386 . A
C290 H300 1.100 . S
C291 C292 1.396 . A
C291 H301 1.100 . S
C292 C293 1.396 . A
C292 N387 1.418 1_444 S
C293 C294 1.386 . A
C293 H302 1.099 . S
C294 H303 1.098 . S
C295 C296 1.385 . A
C295 H304 1.100 . S
C296 C297 1.394 . A
C296 H305 1.100 . S
C297 C298 1.395 . A
C297 N410 1.407 1_444 S
C298 C299 1.386 . A
C298 H306 1.100 . S
C299 H307 1.099 . S
C308 C309 1.399 . A
C308 C313 1.397 . A
C308 C42 1.539 1_544 S
C309 C310 1.386 . A
C309 H314 1.101 . S
C310 C311 1.395 . A
C310 H315 1.100 . S
C311 C312 1.395 . A
C311 N386 1.412 1_444 S
C312 C313 1.386 . A
C312 H316 1.100 . S
C313 H317 1.098 . S
C318 C319 1.382 . A
C318 C323 1.395 . A
C318 C342 1.471 1_344 S
C319 C320 1.382 . A
C319 H324 1.098 . S
C320 C321 1.395 . A
C320 C612 1.471 1_343 S
C321 C322 1.383 . A
C321 C339 1.472 1_444 S
C322 C323 1.382 . A
C322 H325 1.098 . S
C323 C611 1.473 1_343 S
C326 C327 1.400 . A
C326 C331 1.398 . A
C326 C42 1.541 1_445 S
C327 C328 1.386 . A
C327 H332 1.101 . S
C328 C329 1.394 . A
C328 H333 1.100 . S
C329 C330 1.394 . A
C329 N480 1.409 1_344 S
C330 C331 1.386 . A
C330 H334 1.100 . S
C331 H335 1.098 . S
C337 N338 1.403 . S
C337 C345 1.472 . S
C337 O601 1.208 1_554 D
N338 C136 1.408 1_666 S
N338 C599 1.402 1_554 S
C339 C321 1.472 1_666 S
C339 N340 1.404 . S
C339 O616 1.208 1_454 D
N340 C141 1.409 1_666 S
N340 C612 1.402 1_454 S
N341 C52 1.409 1_665 S
N341 C342 1.402 . S
N341 C611 1.403 1_554 S
C342 C318 1.471 1_766 S
C342 O613 1.209 1_554 D
N343 C251 1.409 1_666 S
N343 C344 1.403 . S
N343 C600 1.403 1_554 S
C344 C348 1.471 . S
C344 O604 1.209 1_554 D
C345 C346 1.395 . A
C345 C350 1.382 . A
C346 C347 1.382 . A
C346 C599 1.471 1_554 S
C347 C348 1.382 . A
C347 H361 1.098 . S
C348 C349 1.395 . A
C349 C350 1.382 . A
C349 C600 1.472 1_554 S
C350 H362 1.098 . S
N351 C276 1.418 1_666 S
N351 C352 1.408 . S
N351 C527 1.408 . S
C352 C353 1.472 . S
C352 O529 1.209 . D
C353 C354 1.382 . A
C353 C358 1.393 . A
C354 C355 1.382 . A
C354 H363 1.098 . S
C355 C356 1.393 . A
C355 C528 1.472 . S
C356 C357 1.383 . A
C356 C359 1.473 . S
C357 C358 1.383 . A
C357 H364 1.098 . S
C358 C527 1.474 . S
C359 N360 1.408 . S
C359 O532 1.209 . D
N360 C146 1.418 1_666 S
N360 C528 1.407 . S
N365 C177 1.419 1_666 S
N365 C366 1.408 . S
N365 C521 1.408 . S
C366 C367 1.472 . S
C366 O523 1.209 . D
C367 C368 1.382 . A
C367 C372 1.393 . A
C368 C369 1.382 . A
C368 H375 1.098 . S
C369 C370 1.393 . A
C369 C522 1.472 . S
C370 C371 1.383 . A
C370 C373 1.473 . S
C371 C372 1.383 . A
C371 H376 1.098 . S
C372 C521 1.473 . S
C373 N374 1.408 . S
C373 O526 1.208 . D
N374 C271 1.419 1_666 S
N374 C522 1.408 . S
N377 C182 1.409 1_666 S
N377 C378 1.403 . S
N377 C564 1.402 . S
C378 C379 1.471 . S
C378 O565 1.209 . D
C379 C380 1.382 . A
C379 C384 1.395 . A
C380 C381 1.382 . A
C380 H397 1.098 . S
C381 C382 1.394 . A
C381 C563 1.472 . S
C382 C383 1.382 . A
C382 C385 1.471 . S
C383 C384 1.382 . A
C383 H398 1.098 . S
C384 C564 1.472 . S
C385 N386 1.405 . S
C385 O568 1.209 . D
N386 C311 1.412 1_666 S
N386 C563 1.404 . S
N387 C292 1.418 1_666 S
N387 C388 1.408 . S
N387 C557 1.407 . S
C388 C389 1.472 . S
C388 O559 1.209 . D
C389 C390 1.383 . A
C389 C394 1.393 . A
C390 C391 1.382 . A
C390 H399 1.098 . S
C391 C392 1.393 . A
C391 C558 1.473 . S
C392 C393 1.382 . A
C392 C395 1.471 . S
C393 C394 1.382 . A
C393 H400 1.098 . S
C394 C557 1.472 . S
C395 N396 1.408 . S
C395 O562 1.209 . D
N396 C187 1.418 1_666 S
N396 C558 1.408 . S
N401 C223 1.407 1_666 S
N401 C402 1.402 . S
N401 C551 1.402 . S
C402 C403 1.472 . S
C402 O554 1.209 . D
C403 C404 1.382 . A
C403 C408 1.395 . A
C404 C405 1.382 . A
C404 H411 1.098 . S
C405 C406 1.395 . A
C405 C552 1.472 . S
C406 C407 1.382 . A
C406 C409 1.471 . S
C407 C408 1.381 . A
C407 H412 1.098 . S
C408 C551 1.471 . S
C409 N410 1.402 . S
C409 O555 1.209 . D
N410 C297 1.407 1_666 S
N410 C552 1.402 . S
N413 C67 1.416 1_656 S
N413 C414 1.407 . S
N413 C575 1.407 1_545 S
C414 C415 1.471 . S
C414 O578 1.209 1_545 D
C415 C416 1.382 . A
C415 C420 1.394 . A
C416 C417 1.381 . A
C416 H423 1.098 . S
C417 C418 1.396 . A
C417 C576 1.471 1_545 S
C418 C419 1.383 . A
C418 C421 1.472 . S
C419 C420 1.382 . A
C419 H424 1.098 . S
C420 C575 1.473 1_545 S
C421 N422 1.401 . S
C421 O579 1.209 1_545 D
N422 C131 1.405 1_656 S
N422 C576 1.400 1_545 S
N425 C256 1.411 1_666 S
N425 C426 1.404 . S
N425 C533 1.404 . S
C426 C427 1.471 . S
C426 O536 1.209 . D
C427 C428 1.395 . A
C427 C432 1.382 . A
C428 C429 1.382 . A
C428 C533 1.472 . S
C429 C430 1.382 . A
C429 H445 1.098 . S
C430 C431 1.395 . A
C430 C433 1.471 . S
C431 C432 1.381 . A
C431 C534 1.471 . S
C432 H446 1.098 . S
C433 N434 1.404 . S
C433 O538 1.209 . D
N434 C218 1.410 1_666 S
N434 C534 1.403 . S
N435 C109 1.412 1_666 S
N435 C436 1.405 . S
N435 C569 1.404 . S
C436 C437 1.472 . S
C436 O571 1.209 . D
C437 C438 1.394 . A
C437 C442 1.382 . A
C438 C439 1.382 . A
C438 C569 1.472 . S
C439 C440 1.382 . A
C439 H447 1.098 . S
C440 C441 1.395 . A
C440 C443 1.471 . S
C441 C442 1.382 . A
C441 C570 1.472 . S
C442 H448 1.098 . S
C443 N444 1.404 . S
C443 O574 1.209 . D
N444 C172 1.411 1_666 S
N444 C570 1.404 . S
N449 C114 1.407 1_666 S
N449 C450 1.402 . S
N449 C539 1.402 . S
C450 C451 1.471 . S
C450 O542 1.209 . D
C451 C452 1.382 . A
C451 C456 1.395 . A
C452 C453 1.382 . A
C452 H459 1.098 . S
C453 C454 1.394 . A
C453 C540 1.472 . S
C454 C455 1.382 . A
C454 C457 1.471 . S
C455 C456 1.382 . A
C455 H460 1.098 . S
C456 C539 1.472 . S
C457 N458 1.406 . S
C457 O544 1.209 . D
N458 C18 1.413 1_666 S
N458 C540 1.405 . S
N461 C23 1.406 1_666 S
N461 C462 1.401 . S
N461 C593 1.401 . S
C462 C463 1.473 . S
C462 O596 1.208 . D
C463 C464 1.383 . A
C463 C468 1.396 . A
C464 C465 1.383 . A
C464 H481 1.098 . S
C465 C466 1.396 . A
C465 C594 1.473 . S
C466 C467 1.381 . A
C466 C469 1.471 . S
C467 C468 1.381 . A
C467 H482 1.098 . S
C468 C593 1.470 . S
C469 N470 1.401 . S
C469 O597 1.209 . D
N470 C93 1.406 1_666 S
N470 C594 1.402 . S
N471 C228 1.409 1_766 S
N471 C472 1.403 . S
N471 C587 1.403 1_655 S
C472 C473 1.473 . S
C472 O590 1.209 1_655 D
C473 C474 1.395 . A
C473 C478 1.382 . A
C474 C475 1.382 . A
C474 C587 1.471 1_655 S
C475 C476 1.382 . A
C475 H483 1.098 . S
C476 C477 1.395 . A
C476 C479 1.471 . S
C477 C478 1.383 . A
C477 C588 1.472 1_655 S
C478 H484 1.098 . S
C479 N480 1.402 . S
C479 O591 1.209 1_655 D
N480 C329 1.409 1_766 S
N480 C588 1.403 1_655 S
N485 C72 1.406 1_666 S
N485 C486 1.401 . S
N485 C582 1.401 . S
C486 C487 1.471 . S
C486 O586 1.209 . D
C487 C488 1.396 . A
C487 C492 1.382 . A
C488 C489 1.382 . A
C488 C582 1.471 . S
C489 C490 1.382 . A
C489 H495 1.098 . S
C490 C491 1.396 . A
C490 C493 1.471 . S
C491 C492 1.382 . A
C491 C581 1.471 . S
C492 H496 1.098 . S
C493 N494 1.402 . S
C493 O583 1.209 . D
N494 C13 1.406 1_666 S
N494 C581 1.401 . S
N497 C88 1.407 1_676 S
N497 C498 1.402 . S
N497 C545 1.401 1_565 S
C498 C499 1.473 . S
C498 O547 1.208 1_565 D
C499 C500 1.395 . A
C499 C504 1.383 . A
C500 C501 1.382 . A
C500 C545 1.471 1_565 S
C501 C502 1.382 . A
C501 H517 1.098 . S
C502 C503 1.394 . A
C502 C505 1.472 . S
C503 C504 1.383 . A
C503 C546 1.473 1_565 S
C504 H518 1.098 . S
C505 N506 1.406 . S
C505 O549 1.209 1_565 D
N506 C213 1.416 1_676 S
N506 C546 1.407 1_565 S
N507 C47 1.407 1_666 S
N507 C508 1.402 . S
N507 C606 1.402 . S
C508 C509 1.470 . S
C508 O610 1.209 . D
C509 C510 1.395 . A
C509 C514 1.381 . A
C510 C511 1.382 . A
C510 C606 1.472 . S
C511 C512 1.382 . A
C511 H519 1.098 . S
C512 C513 1.395 . A
C512 C515 1.472 . S
C513 C514 1.381 . A
C513 C605 1.471 . S
C514 H520 1.098 . S
C515 N516 1.403 . S
C515 O607 1.209 . D
N516 C8 1.408 1_666 S
N516 C605 1.402 . S
C521 O524 1.208 . D
C522 O525 1.209 . D
C527 O530 1.208 . D
C528 O531 1.209 . D
C533 O535 1.208 . D
C534 O537 1.209 . D
C539 O541 1.209 . D
C540 O543 1.209 . D
C545 N497 1.401 1_545 S
C545 C500 1.471 1_545 S
C545 O548 1.209 . D
C546 N506 1.407 1_545 S
C546 C503 1.473 1_545 S
C546 O550 1.208 . D
O547 C498 1.208 1_545 D
O549 C505 1.209 1_545 D
C551 O553 1.209 . D
C552 O556 1.209 . D
C557 O560 1.209 . D
C558 O561 1.208 . D
C563 O567 1.208 . D
C564 O566 1.209 . D
C569 O572 1.209 . D
C570 O573 1.209 . D
C575 C420 1.473 1_565 S
C575 N413 1.407 1_565 S
C575 O577 1.208 . D
C576 C417 1.471 1_565 S
C576 N422 1.400 1_565 S
C576 O580 1.209 . D
O578 C414 1.209 1_565 D
O579 C421 1.209 1_565 D
C581 O584 1.209 . D
C582 O585 1.209 . D
C587 C474 1.471 1_455 S
C587 N471 1.403 1_455 S
C587 O589 1.209 . D
C588 C477 1.472 1_455 S
C588 N480 1.403 1_455 S
C588 O592 1.209 . D
O590 C472 1.209 1_455 D
O591 C479 1.209 1_455 D
C593 O595 1.209 . D
C594 O598 1.208 . D
C599 N338 1.402 1_556 S
C599 C346 1.471 1_556 S
C599 O602 1.209 . D
C600 C349 1.472 1_556 S
C600 N343 1.403 1_556 S
C600 O603 1.208 . D
O601 C337 1.208 1_556 D
O604 C344 1.209 1_556 D
C605 O608 1.209 . D
C606 O609 1.209 . D
C611 N341 1.403 1_556 S
C611 C323 1.473 1_767 S
C611 O614 1.208 . D
C612 C320 1.471 1_767 S
C612 N340 1.402 1_656 S
C612 O615 1.209 . D
O613 C342 1.209 1_556 D
O616 C339 1.208 1_656 D

# Attachment 'B1.cif'

data_B1-
_database_code_depnum_ccdc_archive 'CCDC 731604'
_audit_creation_date             2009-05-01
_audit_creation_method           'Materials Studio'
_symmetry_space_group_name_H-M   P1
_symmetry_Int_Tables_number      1
_symmetry_cell_setting           triclinic
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
_cell_length_a                   17.0609
_cell_length_b                   3.7577
_cell_length_c                   10.6476
_cell_angle_alpha                103.9470
_cell_angle_beta                 132.9790
_cell_angle_gamma                95.5290
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
N1 N 0.18236 0.37612 0.22131 0.00000 Uiso 1.00
C2 C 0.29381 0.66708 0.37892 0.00000 Uiso 1.00
C3 C 0.14723 0.09348 0.06180 0.00000 Uiso 1.00
C4 C 0.89104 0.62421 0.40055 0.00000 Uiso 1.00
N5 N 0.85590 0.34157 0.24103 0.00000 Uiso 1.00
C6 C 0.74445 0.05061 0.08343 0.00000 Uiso 1.00
O7 O 0.31440 0.92236 0.50302 0.00000 Uiso 1.00
O8 O 0.04874 -0.14245 -0.07031 0.00000 Uiso 1.00
O9 O 0.98953 0.86015 0.53265 0.00000 Uiso 1.00
O10 O 0.72387 -0.20468 -0.04067 0.00000 Uiso 1.00
C11 C 0.43505 0.36302 0.22865 0.00000 Uiso 1.00
C12 C 0.54906 0.63355 0.38633 0.00000 Uiso 1.00
C13 C 0.63298 0.63322 0.38776 0.00000 Uiso 1.00
C14 C 0.60321 0.35468 0.23370 0.00000 Uiso 1.00
C15 C 0.48920 0.08414 0.07602 0.00000 Uiso 1.00
C16 C 0.40528 0.08447 0.07458 0.00000 Uiso 1.00
C17 C 0.46211 -0.18259 -0.07806 0.00000 Uiso 1.00
C18 C 0.54432 -0.18560 -0.07379 0.00000 Uiso 1.00
C19 C 0.65716 0.07376 0.08288 0.00000 Uiso 1.00
C20 C 0.68705 0.34832 0.23678 0.00000 Uiso 1.00
C21 C 0.79994 0.62032 0.39259 0.00000 Uiso 1.00
C22 C 0.82837 0.90004 0.54208 0.00000 Uiso 1.00
C23 C 0.74730 0.90912 0.54035 0.00000 Uiso 1.00
C24 C 0.35122 0.36937 0.22556 0.00000 Uiso 1.00
C25 C 0.23832 0.09737 0.06975 0.00000 Uiso 1.00
C26 C 0.20990 -0.18234 -0.07974 0.00000 Uiso 1.00
C27 C 0.29096 -0.19142 -0.07800 0.00000 Uiso 1.00
C28 C 0.38111 0.64393 0.37946 0.00000 Uiso 1.00
C29 C 0.49394 0.90330 0.53614 0.00000 Uiso 1.00
C30 C 0.57615 0.90029 0.54041 0.00000 Uiso 1.00
H31 H 0.36957 -0.39872 -0.20805 0.00000 Uiso 1.00
H32 H 0.51998 -0.40369 -0.20039 0.00000 Uiso 1.00
H33 H 0.91989 1.12628 0.66850 0.00000 Uiso 1.00
H34 H 0.77171 1.14282 0.66382 0.00000 Uiso 1.00
H35 H 0.11838 -0.40858 -0.20616 0.00000 Uiso 1.00
H36 H 0.26656 -0.42512 -0.20147 0.00000 Uiso 1.00
H37 H 0.51966 1.12318 0.66386 0.00000 Uiso 1.00
H38 H 0.66870 1.11641 0.67039 0.00000 Uiso 1.00
C39 C 0.90821 0.27067 0.17102 0.00000 Uiso 1.00
C40 C 1.03341 0.32353 0.28065 0.00000 Uiso 1.00
H41 H 0.88162 0.44479 0.08216 0.00000 Uiso 1.00
H42 H 0.86520 -0.05193 0.06828 0.00000 Uiso 1.00
H43 H 1.05012 0.09440 0.34099 0.00000 Uiso 1.00
H44 H 1.09432 0.61587 0.41191 0.00000 Uiso 1.00
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_ccdc_geom_bond_type
N1 C2 1.411 . S
N1 C3 1.411 . S
N1 C40 3.008 1_455 S
C2 O7 1.217 . D
C2 C28 1.496 . S
C3 O8 1.215 . D
C3 C25 1.496 . S
C4 N5 1.411 . S
C4 O9 1.215 . D
C4 C21 1.496 . S
N5 C6 1.411 . S
N5 C39 1.510 . S
C6 O10 1.217 . D
C6 C19 1.496 . S
C11 C12 1.407 . A
C11 C16 1.407 . A
C11 C24 1.411 . A
C12 C13 1.422 . S
C12 C30 1.412 . A
C13 C14 1.407 . A
C13 C23 1.413 . A
C14 C15 1.407 . A
C14 C20 1.411 . A
C15 C16 1.422 . S
C15 C17 1.412 . A
C16 C27 1.413 . A
C17 C18 1.373 . A
C17 H31 1.140 . S
C18 C19 1.384 . A
C18 H32 1.140 . S
C19 C20 1.398 . A
C20 C21 1.398 . A
C21 C22 1.384 . A
C22 C23 1.374 . A
C22 H33 1.140 . S
C23 H34 1.140 . S
C24 C25 1.398 . A
C24 C28 1.398 . A
C25 C26 1.384 . A
C26 C27 1.374 . A
C26 H35 1.140 . S
C27 H36 1.140 . S
C28 C29 1.384 . A
C29 C30 1.373 . A
C29 H37 1.140 . S
C30 H38 1.140 . S
C39 C40 1.540 . S
C39 H41 1.140 . S
C39 H42 1.140 . S
C40 N1 3.008 1_655 S
C40 H43 1.140 . S
C40 H44 1.140 . S

# Attachment 'B2.cif'

data_B2-
_database_code_depnum_ccdc_archive 'CCDC 731605'
_audit_creation_date             2009-05-01
_audit_creation_method           'Materials Studio'
_symmetry_space_group_name_H-M   P1
_symmetry_Int_Tables_number      1
_symmetry_cell_setting           triclinic
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
_cell_length_a                   15.0342
_cell_length_b                   4.4868
_cell_length_c                   12.0636
_cell_angle_alpha                109.3768
_cell_angle_beta                 145.2445
_cell_angle_gamma                85.4458
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
N1 N 0.17947 0.34825 0.29163 0.00000 Uiso 1.00
C2 C 0.30289 0.65441 0.42558 0.00000 Uiso 1.00
C3 C 0.11891 0.05286 0.13011 0.00000 Uiso 1.00
C4 C 0.90661 0.64420 0.33083 0.00000 Uiso 1.00
N5 N 0.84605 0.34882 0.16931 0.00000 Uiso 1.00
C6 C 0.72262 0.04266 0.03536 0.00000 Uiso 1.00
O7 O 0.33128 0.90052 0.54472 0.00000 Uiso 1.00
O8 O 0.00623 -0.19212 0.02131 0.00000 Uiso 1.00
O9 O 1.01929 0.88919 0.43963 0.00000 Uiso 1.00
O10 O 0.69424 -0.20346 -0.08378 0.00000 Uiso 1.00
C11 C 0.42524 0.35389 0.24064 0.00000 Uiso 1.00
C12 C 0.56382 0.63912 0.38673 0.00000 Uiso 1.00
C13 C 0.65411 0.62995 0.38002 0.00000 Uiso 1.00
C14 C 0.60027 0.34317 0.22030 0.00000 Uiso 1.00
C15 C 0.46170 0.05795 0.07421 0.00000 Uiso 1.00
C16 C 0.37141 0.06712 0.08092 0.00000 Uiso 1.00
C17 C 0.41895 -0.23380 -0.07329 0.00000 Uiso 1.00
C18 C 0.50468 -0.23521 -0.08190 0.00000 Uiso 1.00
C19 C 0.63522 0.05114 0.05326 0.00000 Uiso 1.00
C20 C 0.68488 0.34156 0.20661 0.00000 Uiso 1.00
C21 C 0.82061 0.62871 0.34924 0.00000 Uiso 1.00
C22 C 0.87645 0.90522 0.51049 0.00000 Uiso 1.00
C23 C 0.79717 0.90674 0.52843 0.00000 Uiso 1.00
C24 C 0.34064 0.35551 0.25433 0.00000 Uiso 1.00
C25 C 0.20491 0.06835 0.11170 0.00000 Uiso 1.00
C26 C 0.14907 -0.20815 -0.04955 0.00000 Uiso 1.00
C27 C 0.22835 -0.20968 -0.06749 0.00000 Uiso 1.00
C28 C 0.39030 0.64593 0.40768 0.00000 Uiso 1.00
C29 C 0.52084 0.93228 0.54284 0.00000 Uiso 1.00
C30 C 0.60656 0.93087 0.53423 0.00000 Uiso 1.00
H31 H 0.31637 -0.46974 -0.18619 0.00000 Uiso 1.00
H32 H 0.46540 -0.46894 -0.20046 0.00000 Uiso 1.00
H33 H 0.98553 1.12740 0.62695 0.00000 Uiso 1.00
H34 H 0.84649 1.13445 0.65861 0.00000 Uiso 1.00
H35 H 0.03999 -0.43033 -0.16601 0.00000 Uiso 1.00
H36 H 0.17902 -0.43739 -0.19767 0.00000 Uiso 1.00
H37 H 0.56011 1.16601 0.66140 0.00000 Uiso 1.00
H38 H 0.70914 1.16681 0.64713 0.00000 Uiso 1.00
C39 C 0.92683 0.36330 0.14399 0.00000 Uiso 1.00
C40 C 1.09868 0.33377 0.31695 0.00000 Uiso 1.00
H41 H 0.93581 0.60068 0.14103 0.00000 Uiso 1.00
H42 H 0.84274 0.16537 -0.02029 0.00000 Uiso 1.00
H43 H 1.08971 0.09639 0.31991 0.00000 Uiso 1.00
H44 H 1.18277 0.53169 0.48123 0.00000 Uiso 1.00
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_ccdc_geom_bond_type
N1 C2 1.395 . S
N1 C3 1.395 . S
N1 C40 1.486 1_455 S
C2 O7 1.217 . D
C2 C28 1.493 . S
C3 O8 1.219 . D
C3 C25 1.491 . S
C4 N5 1.395 . S
C4 O9 1.219 . D
C4 C21 1.491 . S
N5 C6 1.395 . S
N5 C39 1.486 . S
C6 O10 1.217 . D
C6 C19 1.493 . S
C11 C12 1.406 . A
C11 C16 1.408 . A
C11 C24 1.410 . A
C12 C13 1.421 . S
C12 C30 1.415 . A
C13 C14 1.408 . A
C13 C23 1.412 . A
C14 C15 1.406 . A
C14 C20 1.410 . A
C15 C16 1.421 . S
C15 C17 1.415 . A
C16 C27 1.412 . A
C17 C18 1.375 . A
C17 H31 1.098 . S
C18 C19 1.383 . A
C18 H32 1.100 . S
C19 C20 1.401 . A
C20 C21 1.401 . A
C21 C22 1.381 . A
C22 C23 1.375 . A
C22 H33 1.096 . S
C23 H34 1.096 . S
C24 C25 1.401 . A
C24 C28 1.401 . A
C25 C26 1.381 . A
C26 C27 1.375 . A
C26 H35 1.096 . S
C27 H36 1.096 . S
C28 C29 1.383 . A
C29 C30 1.375 . A
C29 H37 1.100 . S
C30 H38 1.098 . S
C39 C40 1.522 . S
C39 H41 1.100 . S
C39 H42 1.099 . S
C40 N1 1.486 1_655 S
C40 H43 1.100 . S
C40 H44 1.099 . S

# Attachment 'B3.cif'

data_B3-
_database_code_depnum_ccdc_archive 'CCDC 731606'
_audit_creation_date             2009-05-01
_audit_creation_method           'Materials Studio'
_symmetry_space_group_name_H-M   P1
_symmetry_Int_Tables_number      1
_symmetry_cell_setting           triclinic
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
_cell_length_a                   29.4253
_cell_length_b                   29.4247
_cell_length_c                   3.7439
_cell_angle_alpha                93.6455
_cell_angle_beta                 86.3507
_cell_angle_gamma                60.0157
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
N1 N -0.78819 -0.00489 0.00821 0.00000 Uiso 1.00
C2 C -0.81483 0.05145 0.03899 0.00000 Uiso 1.00
C3 C -0.86763 0.08169 -0.01668 0.00000 Uiso 1.00
C4 C -0.89593 0.13656 0.03853 0.00000 Uiso 1.00
C5 C -0.86674 0.16085 0.10881 0.00000 Uiso 1.00
C6 C -0.81288 0.13332 0.14124 0.00000 Uiso 1.00
C7 C -0.78914 0.07875 0.12765 0.00000 Uiso 1.00
N8 N -0.78287 0.15930 0.17875 0.00000 Uiso 1.00
N9 N -0.95209 0.16581 0.02752 0.00000 Uiso 1.00
H10 H -0.88866 0.06114 -0.09478 0.00000 Uiso 1.00
H11 H -0.88714 0.20413 0.13901 0.00000 Uiso 1.00
H12 H -0.74746 0.05603 0.17650 0.00000 Uiso 1.00
C13 C -0.31226 0.38633 0.09661 0.00000 Uiso 1.00
C14 C -0.28344 0.33231 -0.01857 0.00000 Uiso 1.00
C15 C -0.22839 0.30468 -0.02389 0.00000 Uiso 1.00
C16 C -0.20137 0.33259 0.01497 0.00000 Uiso 1.00
C17 C -0.23159 0.38793 0.10976 0.00000 Uiso 1.00
C18 C -0.28596 0.41370 0.15971 0.00000 Uiso 1.00
C19 C -0.20050 0.24910 -0.05764 0.00000 Uiso 1.00
C20 C -0.22828 0.22283 -0.14473 0.00000 Uiso 1.00
C21 C -0.28138 0.25090 -0.18546 0.00000 Uiso 1.00
C22 C -0.30935 0.30558 -0.12241 0.00000 Uiso 1.00
H23 H -0.21208 0.41090 0.15941 0.00000 Uiso 1.00
H24 H -0.30793 0.45639 0.24701 0.00000 Uiso 1.00
H25 H -0.20768 0.17954 -0.18808 0.00000 Uiso 1.00
H26 H -0.30119 0.22902 -0.26285 0.00000 Uiso 1.00
C27 C -0.14548 0.30429 -0.02532 0.00000 Uiso 1.00
C28 C -0.11853 0.24940 -0.00816 0.00000 Uiso 1.00
C29 C -0.06385 0.22209 0.00690 0.00000 Uiso 1.00
C30 C -0.03473 0.24655 -0.06993 0.00000 Uiso 1.00
C31 C -0.06075 0.29987 -0.11553 0.00000 Uiso 1.00
C32 C -0.11513 0.32882 -0.08433 0.00000 Uiso 1.00
C33 C -0.03862 0.17050 0.09890 0.00000 Uiso 1.00
C34 C -0.06654 0.14415 0.12936 0.00000 Uiso 1.00
C35 C -0.11898 0.16858 0.06945 0.00000 Uiso 1.00
C36 C -0.14634 0.22198 -0.00297 0.00000 Uiso 1.00
H37 H -0.03857 0.32006 -0.17314 0.00000 Uiso 1.00
H38 H -0.13446 0.37112 -0.11557 0.00000 Uiso 1.00
H39 H -0.04720 0.10322 0.19732 0.00000 Uiso 1.00
H40 H -0.13961 0.14627 0.09158 0.00000 Uiso 1.00
C41 C 0.02446 0.21506 -0.11547 0.00000 Uiso 1.00
C42 C 0.01792 0.14446 0.17497 0.00000 Uiso 1.00
C43 C -0.37124 0.41425 0.16484 0.00000 Uiso 1.00
C44 C -0.36688 0.33600 -0.17102 0.00000 Uiso 1.00
O45 O 0.05093 0.23020 -0.27199 0.00000 Uiso 1.00
O46 O 0.03713 0.10800 0.35798 0.00000 Uiso 1.00
O47 O -0.39716 0.45636 0.34950 0.00000 Uiso 1.00
O48 O -0.38830 0.31833 -0.35428 0.00000 Uiso 1.00
C49 C -0.64689 0.63438 -0.06989 0.00000 Uiso 1.00
C50 C -0.62242 0.66351 0.00691 0.00000 Uiso 1.00
C51 C -0.64974 0.71819 -0.00816 0.00000 Uiso 1.00
C52 C -0.70463 0.74514 -0.02529 0.00000 Uiso 1.00
C53 C -0.72915 0.71479 -0.08428 0.00000 Uiso 1.00
C54 C -0.70020 0.66041 -0.11547 0.00000 Uiso 1.00
C55 C -0.62231 0.74600 -0.00300 0.00000 Uiso 1.00
C56 C -0.56892 0.71864 0.06940 0.00000 Uiso 1.00
C57 C -0.54449 0.66620 0.12932 0.00000 Uiso 1.00
C58 C -0.57084 0.63828 0.09889 0.00000 Uiso 1.00
H59 H -0.77145 0.73412 -0.11549 0.00000 Uiso 1.00
H60 H -0.72039 0.63822 -0.17305 0.00000 Uiso 1.00
H61 H -0.54661 0.73928 0.09151 0.00000 Uiso 1.00
H62 H -0.50356 0.64687 0.19727 0.00000 Uiso 1.00
C63 C -0.73293 0.80103 0.01499 0.00000 Uiso 1.00
C64 C -0.70502 0.82805 -0.02390 0.00000 Uiso 1.00
C65 C -0.73265 0.88310 -0.01859 0.00000 Uiso 1.00
C66 C -0.78667 0.91193 0.09662 0.00000 Uiso 1.00
C67 C -0.81404 0.88562 0.15975 0.00000 Uiso 1.00
C68 C -0.78827 0.83125 0.10981 0.00000 Uiso 1.00
C69 C -0.70592 0.90902 -0.12246 0.00000 Uiso 1.00
C70 C -0.65124 0.88105 -0.18553 0.00000 Uiso 1.00
C71 C -0.62317 0.82795 -0.14480 0.00000 Uiso 1.00
C72 C -0.64944 0.80016 -0.05768 0.00000 Uiso 1.00
H73 H -0.85673 0.90759 0.24706 0.00000 Uiso 1.00
H74 H -0.81123 0.81174 0.15947 0.00000 Uiso 1.00
H75 H -0.62936 0.90086 -0.26294 0.00000 Uiso 1.00
H76 H -0.57988 0.80734 -0.18816 0.00000 Uiso 1.00
C77 C -0.81459 0.97091 0.16483 0.00000 Uiso 1.00
C78 C -0.73634 0.96654 -0.17107 0.00000 Uiso 1.00
C79 C -0.61539 0.57520 -0.11543 0.00000 Uiso 1.00
C80 C -0.54479 0.58174 0.17497 0.00000 Uiso 1.00
O81 O -0.85670 0.99682 0.34950 0.00000 Uiso 1.00
O82 O -0.71867 0.98797 -0.35434 0.00000 Uiso 1.00
O83 O -0.63053 0.54872 -0.27193 0.00000 Uiso 1.00
O84 O -0.50833 0.56253 0.35797 0.00000 Uiso 1.00
C85 C -0.56328 0.30118 0.02573 0.00000 Uiso 1.00
C86 C -0.61311 0.32353 0.21947 0.00000 Uiso 1.00
C87 C -0.63961 0.29480 0.23734 0.00000 Uiso 1.00
C88 C -0.61482 0.24239 0.07445 0.00000 Uiso 1.00
C89 C -0.56314 0.22019 -0.10214 0.00000 Uiso 1.00
C90 C -0.53856 0.24936 -0.12996 0.00000 Uiso 1.00
C91 C -0.69140 0.31895 0.41047 0.00000 Uiso 1.00
C92 C -0.71435 0.37130 0.57642 0.00000 Uiso 1.00
C93 C -0.68727 0.39816 0.56913 0.00000 Uiso 1.00
C94 C -0.63667 0.37474 0.39312 0.00000 Uiso 1.00
H95 H -0.54164 0.17973 -0.23697 0.00000 Uiso 1.00
H96 H -0.49907 0.23060 -0.28156 0.00000 Uiso 1.00
H97 H -0.75428 0.39226 0.71981 0.00000 Uiso 1.00
H98 H -0.70682 0.43857 0.70738 0.00000 Uiso 1.00
C99 C -0.64273 0.21448 0.07443 0.00000 Uiso 1.00
C100 C -0.69514 0.23927 0.23731 0.00000 Uiso 1.00
C101 C -0.72388 0.21278 0.21941 0.00000 Uiso 1.00
C102 C -0.70152 0.16295 0.02566 0.00000 Uiso 1.00
C103 C -0.64970 0.13823 -0.13002 0.00000 Uiso 1.00
C104 C -0.62053 0.16280 -0.10219 0.00000 Uiso 1.00
C105 C -0.77509 0.23633 0.39305 0.00000 Uiso 1.00
C106 C -0.79851 0.28694 0.56907 0.00000 Uiso 1.00
C107 C -0.77164 0.31402 0.57639 0.00000 Uiso 1.00
C108 C -0.71929 0.29106 0.41045 0.00000 Uiso 1.00
H109 H -0.63094 0.09874 -0.28164 0.00000 Uiso 1.00
H110 H -0.58007 0.14131 -0.23701 0.00000 Uiso 1.00
H111 H -0.83891 0.30649 0.70731 0.00000 Uiso 1.00
H112 H -0.79260 0.35394 0.71979 0.00000 Uiso 1.00
C113 C -0.73304 0.13625 -0.02896 0.00000 Uiso 1.00
C114 C -0.80519 0.20761 0.40225 0.00000 Uiso 1.00
C115 C -0.53658 0.33270 -0.02888 0.00000 Uiso 1.00
C116 C -0.60794 0.40484 0.40234 0.00000 Uiso 1.00
O117 O -0.71793 0.09797 -0.24862 0.00000 Uiso 1.00
O118 O -0.84607 0.22410 0.59656 0.00000 Uiso 1.00
O119 O -0.49830 0.31758 -0.24853 0.00000 Uiso 1.00
O120 O -0.62443 0.44572 0.59667 0.00000 Uiso 1.00
N121 N -0.55963 0.38252 0.17883 0.00000 Uiso 1.00
C122 C -0.53365 0.41253 0.14132 0.00000 Uiso 1.00
C123 C -0.56118 0.46639 0.10887 0.00000 Uiso 1.00
C124 C -0.53690 0.49558 0.03857 0.00000 Uiso 1.00
C125 C -0.48203 0.46729 -0.01665 0.00000 Uiso 1.00
C126 C -0.45178 0.41449 0.03903 0.00000 Uiso 1.00
C127 C -0.47908 0.38879 0.12772 0.00000 Uiso 1.00
N128 N -0.39545 0.38785 0.00825 0.00000 Uiso 1.00
N129 N -0.56614 0.55175 0.02755 0.00000 Uiso 1.00
H130 H -0.60446 0.48680 0.13909 0.00000 Uiso 1.00
H131 H -0.46148 0.48832 -0.09477 0.00000 Uiso 1.00
H132 H -0.45636 0.34711 0.17657 0.00000 Uiso 1.00
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_ccdc_geom_bond_type
N1 C2 1.429 . S
N1 C77 1.415 1_545 S
N1 C78 1.414 1_545 S
C2 C3 1.390 . A
C2 C7 1.390 . A
C3 C4 1.391 . A
C3 H10 1.099 . S
C4 C5 1.391 . A
C4 N9 1.437 . S
C5 C6 1.392 . A
C5 H11 1.097 . S
C6 C7 1.390 . A
C6 N8 1.435 . S
C7 H12 1.100 . S
N8 C114 1.413 . S
N8 C113 1.417 . S
N9 C41 1.417 1_455 S
N9 C42 1.419 1_455 S
C13 C14 1.397 . A
C13 C18 1.388 . A
C13 C43 1.498 . S
C14 C15 1.401 . A
C14 C22 1.396 . A
C15 C16 1.407 . A
C15 C19 1.408 . A
C16 C17 1.417 . A
C16 C27 1.416 . S
C17 C18 1.379 . A
C17 H23 1.098 . S
C18 H24 1.101 . S
C19 C20 1.416 . A
C19 C36 1.418 . S
C20 C21 1.380 . A
C20 H25 1.098 . S
C21 C22 1.388 . A
C21 H26 1.101 . S
C22 C44 1.498 . S
C27 C28 1.408 . A
C27 C32 1.416 . A
C28 C29 1.401 . A
C28 C36 1.408 . A
C29 C30 1.395 . A
C29 C33 1.395 . A
C30 C31 1.388 . A
C30 C41 1.500 . S
C31 C32 1.379 . A
C31 H37 1.101 . S
C32 H38 1.098 . S
C33 C34 1.388 . A
C33 C42 1.500 . S
C34 C35 1.380 . A
C34 H39 1.101 . S
C35 C36 1.417 . A
C35 H40 1.098 . S
C41 O45 1.213 . D
C41 N9 1.417 1_655 S
C42 O46 1.215 . D
C42 N9 1.419 1_655 S
C43 O47 1.214 . D
C43 N128 1.415 . S
C44 O48 1.215 . D
C44 N128 1.414 . S
C49 C50 1.395 . A
C49 C54 1.388 . A
C49 C79 1.500 . S
C50 C51 1.401 . A
C50 C58 1.395 . A
C51 C52 1.408 . A
C51 C55 1.408 . A
C52 C53 1.416 . A
C52 C63 1.416 . S
C53 C54 1.379 . A
C53 H59 1.098 . S
C54 H60 1.101 . S
C55 C56 1.417 . A
C55 C72 1.418 . S
C56 C57 1.380 . A
C56 H61 1.098 . S
C57 C58 1.388 . A
C57 H62 1.101 . S
C58 C80 1.500 . S
C63 C64 1.407 . A
C63 C68 1.417 . A
C64 C65 1.401 . A
C64 C72 1.408 . A
C65 C66 1.397 . A
C65 C69 1.396 . A
C66 C67 1.388 . A
C66 C77 1.498 . S
C67 C68 1.379 . A
C67 H73 1.101 . S
C68 H74 1.098 . S
C69 C70 1.388 . A
C69 C78 1.498 . S
C70 C71 1.380 . A
C70 H75 1.101 . S
C71 C72 1.416 . A
C71 H76 1.098 . S
C77 O81 1.214 . D
C77 N1 1.415 1_565 S
C78 O82 1.215 . D
C78 N1 1.414 1_565 S
C79 O83 1.213 . D
C79 N129 1.417 . S
C80 O84 1.215 . D
C80 N129 1.419 . S
C85 C86 1.396 . A
C85 C90 1.385 . A
C85 C115 1.500 . S
C86 C87 1.409 . A
C86 C94 1.396 . A
C87 C88 1.408 . A
C87 C91 1.407 . A
C88 C89 1.414 . A
C88 C99 1.423 . S
C89 C90 1.376 . A
C89 H95 1.097 . S
C90 H96 1.101 . S
C91 C92 1.414 . A
C91 C108 1.421 . S
C92 C93 1.375 . A
C92 H97 1.096 . S
C93 C94 1.385 . A
C93 H98 1.101 . S
C94 C116 1.499 . S
C99 C100 1.408 . A
C99 C104 1.414 . A
C100 C101 1.409 . A
C100 C108 1.407 . A
C101 C102 1.396 . A
C101 C105 1.396 . A
C102 C103 1.385 . A
C102 C113 1.500 . S
C103 C104 1.376 . A
C103 H109 1.101 . S
C104 H110 1.097 . S
C105 C106 1.385 . A
C105 C114 1.499 . S
C106 C107 1.375 . A
C106 H111 1.101 . S
C107 C108 1.414 . A
C107 H112 1.096 . S
C113 O117 1.216 . D
C114 O118 1.213 . D
C115 O119 1.216 . D
C115 N121 1.417 . S
C116 O120 1.213 . D
C116 N121 1.413 . S
N121 C122 1.435 . S
C122 C123 1.392 . A
C122 C127 1.390 . A
C123 C124 1.391 . A
C123 H130 1.097 . S
C124 C125 1.391 . A
C124 N129 1.437 . S
C125 C126 1.390 . A
C125 H131 1.099 . S
C126 C127 1.390 . A
C126 N128 1.429 . S
C127 H132 1.100 . S

# Attachment 'B4.cif'

data_B4-
_database_code_depnum_ccdc_archive 'CCDC 731607'
_audit_creation_date             2009-05-01
_audit_creation_method           'Materials Studio'
_symmetry_space_group_name_H-M   P1
_symmetry_Int_Tables_number      1
_symmetry_cell_setting           triclinic
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
_cell_length_a                   30.1989
_cell_length_b                   25.0099
_cell_length_c                   4.4887
_cell_angle_alpha                90.8549
_cell_angle_beta                 109.0271
_cell_angle_gamma                90.6172
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
C1 C -1.98230 0.54413 0.19787 0.00000 Uiso 1.00
C2 C -1.95704 0.49985 0.17643 0.00000 Uiso 1.00
C3 C -1.97473 0.44853 0.10433 0.00000 Uiso 1.00
C4 C -2.02368 0.44110 0.04527 0.00000 Uiso 1.00
C5 C -2.05096 0.48414 0.09490 0.00000 Uiso 1.00
C6 C -2.03037 0.53611 0.15825 0.00000 Uiso 1.00
C7 C -2.04705 0.39168 -0.06573 0.00000 Uiso 1.00
C8 C -2.09235 0.38316 -0.07833 0.00000 Uiso 1.00
C9 C -2.11900 0.42456 -0.00538 0.00000 Uiso 1.00
C10 C -2.09799 0.47619 0.06613 0.00000 Uiso 1.00
C11 C -2.12661 0.52041 0.07762 0.00000 Uiso 1.00
C12 C -2.10573 0.57216 0.12296 0.00000 Uiso 1.00
C13 C -2.05917 0.57948 0.17398 0.00000 Uiso 1.00
C14 C -2.16657 0.41654 -0.02711 0.00000 Uiso 1.00
C15 C -2.19133 0.46054 0.00901 0.00000 Uiso 1.00
C16 C -2.17485 0.51230 0.03862 0.00000 Uiso 1.00
H17 H -2.10783 0.34308 -0.14714 0.00000 Uiso 1.00
H18 H -2.04491 0.62043 0.22119 0.00000 Uiso 1.00
N19 N -2.19198 0.36707 -0.10936 0.00000 Uiso 1.00
N20 N -1.95851 0.59494 0.26184 0.00000 Uiso 1.00
N21 N -2.20780 0.55431 0.00986 0.00000 Uiso 1.00
N22 N -1.94304 0.40662 0.08710 0.00000 Uiso 1.00
H23 H -1.91930 0.50647 0.22232 0.00000 Uiso 1.00
H24 H -2.02841 0.35806 -0.12814 0.00000 Uiso 1.00
H25 H -2.12611 0.60815 0.12281 0.00000 Uiso 1.00
H26 H -2.22840 0.45450 -0.01202 0.00000 Uiso 1.00
C27 C -1.93361 0.67780 0.06013 0.00000 Uiso 1.00
C28 C -1.88923 0.67456 0.28672 0.00000 Uiso 1.00
C29 C -1.85303 0.71009 0.28139 0.00000 Uiso 1.00
C30 C -1.86201 0.75199 0.06478 0.00000 Uiso 1.00
C31 C -1.90834 0.75651 -0.14523 0.00000 Uiso 1.00
C32 C -1.94277 0.71941 -0.15120 0.00000 Uiso 1.00
C33 C -1.80665 0.69925 0.46584 0.00000 Uiso 1.00
C34 C -1.79892 0.65918 0.69494 0.00000 Uiso 1.00
C35 C -1.83519 0.62740 0.71537 0.00000 Uiso 1.00
C36 C -1.88014 0.63423 0.50953 0.00000 Uiso 1.00
H37 H -1.91714 0.78715 -0.32716 0.00000 Uiso 1.00
H38 H -1.97750 0.72328 -0.33082 0.00000 Uiso 1.00
H39 H -1.76360 0.65083 0.85417 0.00000 Uiso 1.00
H40 H -1.82748 0.59621 0.89473 0.00000 Uiso 1.00
C41 C -1.82393 0.78305 0.03391 0.00000 Uiso 1.00
C42 C -1.77766 0.76611 0.18033 0.00000 Uiso 1.00
C43 C -1.74103 0.78720 0.08603 0.00000 Uiso 1.00
C44 C -1.74882 0.82975 -0.12241 0.00000 Uiso 1.00
C45 C -1.79372 0.84947 -0.24606 0.00000 Uiso 1.00
C46 C -1.83050 0.82693 -0.17044 0.00000 Uiso 1.00
C47 C -1.69753 0.76250 0.18007 0.00000 Uiso 1.00
C48 C -1.68950 0.71914 0.37765 0.00000 Uiso 1.00
C49 C -1.72407 0.70037 0.48731 0.00000 Uiso 1.00
C50 C -1.76908 0.72329 0.39029 0.00000 Uiso 1.00
H51 H -1.80104 0.88294 -0.41088 0.00000 Uiso 1.00
H52 H -1.86559 0.84274 -0.28654 0.00000 Uiso 1.00
H53 H -1.65531 0.69940 0.45435 0.00000 Uiso 1.00
H54 H -1.71611 0.66538 0.63935 0.00000 Uiso 1.00
C55 C -1.70948 0.85323 -0.21854 0.00000 Uiso 1.00
C56 C -1.65972 0.78010 0.05533 0.00000 Uiso 1.00
C57 C -1.97034 0.63501 0.03095 0.00000 Uiso 1.00
C58 C -1.91822 0.59747 0.52961 0.00000 Uiso 1.00
O59 O -1.71450 0.88827 -0.41087 0.00000 Uiso 1.00
O60 O -1.62760 0.75105 0.05814 0.00000 Uiso 1.00
O61 O -2.00723 0.63311 -0.18447 0.00000 Uiso 1.00
O62 O -1.91447 0.56952 0.75548 0.00000 Uiso 1.00
C63 C -1.87012 0.38429 -0.02346 0.00000 Uiso 1.00
C64 C -1.86825 0.33451 0.11479 0.00000 Uiso 1.00
C65 C -1.83146 0.29975 0.12375 0.00000 Uiso 1.00
C66 C -1.79467 0.31725 0.01901 0.00000 Uiso 1.00
C67 C -1.79674 0.36920 -0.10431 0.00000 Uiso 1.00
C68 C -1.83423 0.40142 -0.12971 0.00000 Uiso 1.00
C69 C -1.83310 0.24649 0.21718 0.00000 Uiso 1.00
C70 C -1.86920 0.23222 0.33933 0.00000 Uiso 1.00
C71 C -1.90316 0.26801 0.35026 0.00000 Uiso 1.00
C72 C -1.90347 0.31934 0.23688 0.00000 Uiso 1.00
H73 H -1.77023 0.38445 -0.20145 0.00000 Uiso 1.00
H74 H -1.83505 0.44078 -0.23784 0.00000 Uiso 1.00
H75 H -1.87142 0.19183 0.42663 0.00000 Uiso 1.00
H76 H -1.93011 0.25462 0.45015 0.00000 Uiso 1.00
C77 C -1.75933 0.28117 0.00676 0.00000 Uiso 1.00
C78 C -1.76430 0.22660 0.06261 0.00000 Uiso 1.00
C79 C -1.73528 0.18936 -0.01718 0.00000 Uiso 1.00
C80 C -1.70036 0.20675 -0.13718 0.00000 Uiso 1.00
C81 C -1.69373 0.26064 -0.17492 0.00000 Uiso 1.00
C82 C -1.72194 0.29741 -0.09801 0.00000 Uiso 1.00
C83 C -1.74271 0.13434 0.00246 0.00000 Uiso 1.00
C84 C -1.77862 0.11668 0.10631 0.00000 Uiso 1.00
C85 C -1.80676 0.15288 0.19155 0.00000 Uiso 1.00
C86 C -1.80100 0.20882 0.16735 0.00000 Uiso 1.00
H87 H -1.66637 0.27489 -0.26840 0.00000 Uiso 1.00
H88 H -1.71579 0.33949 -0.14001 0.00000 Uiso 1.00
H89 H -1.78515 0.07364 0.12499 0.00000 Uiso 1.00
H90 H -1.83519 0.13661 0.26744 0.00000 Uiso 1.00
C91 C -1.67084 0.16690 -0.23249 0.00000 Uiso 1.00
C92 C -1.71262 0.09558 -0.10291 0.00000 Uiso 1.00
C93 C -1.91106 0.41985 -0.07051 0.00000 Uiso 1.00
C94 C -1.94057 0.35833 0.25436 0.00000 Uiso 1.00
O95 O -1.65083 0.17553 -0.42290 0.00000 Uiso 1.00
O96 O -1.72567 0.05126 -0.21248 0.00000 Uiso 1.00
O97 O -1.91617 0.45911 -0.23286 0.00000 Uiso 1.00
O98 O -1.96628 0.35020 0.40877 0.00000 Uiso 1.00
C99 C -0.62630 2.08754 -0.03278 0.00000 Uiso 1.00
C100 C -0.58517 2.11479 -0.01316 0.00000 Uiso 1.00
C101 C -0.54494 2.09142 -0.02834 0.00000 Uiso 1.00
C102 C -0.54593 2.03512 -0.06984 0.00000 Uiso 1.00
C103 C -0.58383 2.00476 -0.03676 0.00000 Uiso 1.00
C104 C -0.62156 2.03151 0.01906 0.00000 Uiso 1.00
C105 C -0.51034 2.00784 -0.15026 0.00000 Uiso 1.00
C106 C -0.50998 1.95338 -0.16481 0.00000 Uiso 1.00
C107 C -0.54537 1.92243 -0.10141 0.00000 Uiso 1.00
C108 C -0.58307 1.94916 -0.04660 0.00000 Uiso 1.00
C109 C -0.61928 1.91858 0.00681 0.00000 Uiso 1.00
C110 C -0.64861 1.94585 0.14799 0.00000 Uiso 1.00
C111 C -0.64915 2.00057 0.15899 0.00000 Uiso 1.00
C112 C -0.54540 1.86588 -0.11224 0.00000 Uiso 1.00
C113 C -0.58672 1.83956 -0.13283 0.00000 Uiso 1.00
C114 C -0.62414 1.86282 -0.07204 0.00000 Uiso 1.00
H115 H -0.48149 1.93411 -0.22625 0.00000 Uiso 1.00
H116 H -0.67392 2.01924 0.26040 0.00000 Uiso 1.00
N117 N -0.50499 1.83644 -0.11284 0.00000 Uiso 1.00
N118 N -0.66878 2.11765 -0.08319 0.00000 Uiso 1.00
N119 N -0.66459 1.83201 -0.06804 0.00000 Uiso 1.00
N120 N -0.50525 2.12348 -0.02585 0.00000 Uiso 1.00
H121 H -0.58452 2.15872 0.00298 0.00000 Uiso 1.00
H122 H -0.48156 2.02975 -0.19542 0.00000 Uiso 1.00
H123 H -0.67403 1.92405 0.23053 0.00000 Uiso 1.00
H124 H -0.58786 1.79642 -0.18160 0.00000 Uiso 1.00
C125 C -0.46967 2.19446 -0.25494 0.00000 Uiso 1.00
C126 C -0.42480 2.18018 -0.06607 0.00000 Uiso 1.00
C127 C -0.38515 2.20703 -0.09491 0.00000 Uiso 1.00
C128 C -0.39091 2.24916 -0.30795 0.00000 Uiso 1.00
C129 C -0.43696 2.26378 -0.48520 0.00000 Uiso 1.00
C130 C -0.47529 2.23655 -0.46032 0.00000 Uiso 1.00
C131 C -0.33980 2.19243 0.09216 0.00000 Uiso 1.00
C132 C -0.33594 2.14993 0.30312 0.00000 Uiso 1.00
C133 C -0.37495 2.12471 0.33374 0.00000 Uiso 1.00
C134 C -0.41957 2.13954 0.15270 0.00000 Uiso 1.00
H135 H -0.44384 2.29675 -0.65177 0.00000 Uiso 1.00
H136 H -0.51033 2.24900 -0.60842 0.00000 Uiso 1.00
H137 H -0.30172 2.13658 0.45657 0.00000 Uiso 1.00
H138 H -0.36970 2.09274 0.50735 0.00000 Uiso 1.00
C139 C -0.35108 2.27626 -0.33802 0.00000 Uiso 1.00
C140 C -0.30595 2.26400 -0.13705 0.00000 Uiso 1.00
C141 C -0.26717 2.29564 -0.13942 0.00000 Uiso 1.00
C142 C -0.27307 2.33605 -0.35973 0.00000 Uiso 1.00
C143 C -0.31707 2.34607 -0.56990 0.00000 Uiso 1.00
C144 C -0.35540 2.31697 -0.56059 0.00000 Uiso 1.00
C145 C -0.22281 2.28737 0.07980 0.00000 Uiso 1.00
C146 C -0.21680 2.24529 0.28589 0.00000 Uiso 1.00
C147 C -0.25411 2.21273 0.28194 0.00000 Uiso 1.00
C148 C -0.29999 2.22184 0.07602 0.00000 Uiso 1.00
H149 H -0.32230 2.37751 -0.74663 0.00000 Uiso 1.00
H150 H -0.38929 2.32725 -0.73172 0.00000 Uiso 1.00
H151 H -0.18225 2.23733 0.45918 0.00000 Uiso 1.00
H152 H -0.24705 2.18100 0.45684 0.00000 Uiso 1.00
C153 C -0.23257 2.36931 -0.37381 0.00000 Uiso 1.00
C154 C -0.18219 2.32460 0.10349 0.00000 Uiso 1.00
C155 C -0.51246 2.16472 -0.24630 0.00000 Uiso 1.00
C156 C -0.46138 2.11224 0.19837 0.00000 Uiso 1.00
O157 O -0.23436 2.39887 -0.58994 0.00000 Uiso 1.00
O158 O -0.14374 2.32055 0.29960 0.00000 Uiso 1.00
O159 O -0.55150 2.17471 -0.42052 0.00000 Uiso 1.00
O160 O -0.45897 2.08211 0.41307 0.00000 Uiso 1.00
C161 C -0.42178 1.81166 0.12403 0.00000 Uiso 1.00
C162 C -0.42767 1.77038 -0.09979 0.00000 Uiso 1.00
C163 C -0.39002 1.73729 -0.09568 0.00000 Uiso 1.00
C164 C -0.34554 1.74652 0.12950 0.00000 Uiso 1.00
C165 C -0.34043 1.78994 0.34447 0.00000 Uiso 1.00
C166 C -0.37783 1.82113 0.34290 0.00000 Uiso 1.00
C167 C -0.39720 1.69419 -0.31260 0.00000 Uiso 1.00
C168 C -0.44251 1.68569 -0.53245 0.00000 Uiso 1.00
C169 C -0.47864 1.71898 -0.53933 0.00000 Uiso 1.00
C170 C -0.47148 1.76146 -0.32663 0.00000 Uiso 1.00
H171 H -0.30681 1.79919 0.52742 0.00000 Uiso 1.00
H172 H -0.37188 1.85337 0.52202 0.00000 Uiso 1.00
H173 H -0.45055 1.65277 -0.70691 0.00000 Uiso 1.00
H174 H -0.51317 1.71101 -0.71757 0.00000 Uiso 1.00
C175 C -0.30831 1.71104 0.14487 0.00000 Uiso 1.00
C176 C -0.31577 1.66760 -0.07009 0.00000 Uiso 1.00
C177 C -0.27990 1.63066 -0.04526 0.00000 Uiso 1.00
C178 C -0.23754 1.63521 0.20209 0.00000 Uiso 1.00
C179 C -0.22992 1.67831 0.41140 0.00000 Uiso 1.00
C180 C -0.26403 1.71584 0.38210 0.00000 Uiso 1.00
C181 C -0.28665 1.58900 -0.26695 0.00000 Uiso 1.00
C182 C -0.32932 1.58277 -0.50462 0.00000 Uiso 1.00
C183 C -0.36518 1.61725 -0.52397 0.00000 Uiso 1.00
C184 C -0.35965 1.66001 -0.30453 0.00000 Uiso 1.00
H185 H -0.19664 1.68324 0.60664 0.00000 Uiso 1.00
H186 H -0.25599 1.74833 0.55963 0.00000 Uiso 1.00
H187 H -0.33542 1.55044 -0.68328 0.00000 Uiso 1.00
H188 H -0.39798 1.60996 -0.71806 0.00000 Uiso 1.00
C189 C -0.20061 1.59336 0.25180 0.00000 Uiso 1.00
C190 C -0.24840 1.55106 -0.25945 0.00000 Uiso 1.00
C191 C -0.46244 1.84478 0.13726 0.00000 Uiso 1.00
C192 C -0.51153 1.79731 -0.35051 0.00000 Uiso 1.00
O193 O -0.16661 1.59225 0.48811 0.00000 Uiso 1.00
O194 O -0.25172 1.51885 -0.47219 0.00000 Uiso 1.00
O195 O -0.46023 1.87620 0.35128 0.00000 Uiso 1.00
O196 O -0.54852 1.79345 -0.56248 0.00000 Uiso 1.00
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_ccdc_geom_bond_type
C1 C2 1.371 . A
C1 C6 1.415 . A
C1 N20 1.431 . S
C2 C3 1.378 . A
C2 H23 1.100 . S
C3 C4 1.424 . A
C3 N22 1.445 . S
C4 C5 1.421 . A
C4 C7 1.417 . A
C5 C6 1.419 . A
C5 C10 1.395 . A
C6 C13 1.413 . A
C7 C8 1.365 . A
C7 H24 1.099 . S
C8 C9 1.417 . A
C8 H17 1.098 . S
C9 C10 1.418 . A
C9 C14 1.420 . A
C10 C11 1.422 . A
C11 C12 1.416 . A
C11 C16 1.421 . A
C12 C13 1.359 . A
C12 H25 1.096 . S
C13 H18 1.097 . S
C14 C15 1.374 . A
C14 N19 1.427 . S
C15 C16 1.371 . A
C15 H26 1.101 . S
C16 N21 1.433 . S
N19 C153 1.403 1_335 S
N19 C154 1.408 1_335 S
N20 C58 1.404 . S
N20 C57 1.415 . S
N21 C189 1.411 1_345 S
N21 C190 1.414 1_345 S
N22 C93 1.410 . S
N22 C94 1.421 . S
C27 C28 1.398 . A
C27 C32 1.387 . A
C27 C57 1.506 . S
C28 C29 1.408 . A
C28 C36 1.396 . A
C29 C30 1.408 . A
C29 C33 1.407 . A
C30 C31 1.416 . A
C30 C41 1.426 . S
C31 C32 1.380 . A
C31 H37 1.098 . S
C32 H38 1.101 . S
C33 C34 1.413 . A
C33 C50 1.416 . S
C34 C35 1.374 . A
C34 H39 1.097 . S
C35 C36 1.385 . A
C35 H40 1.101 . S
C36 C58 1.491 . S
C41 C42 1.409 . A
C41 C46 1.414 . A
C42 C43 1.407 . A
C42 C50 1.407 . A
C43 C44 1.398 . A
C43 C47 1.396 . A
C44 C45 1.386 . A
C44 C55 1.506 . S
C45 C46 1.380 . A
C45 H51 1.101 . S
C46 H52 1.098 . S
C47 C48 1.384 . A
C47 C56 1.491 . S
C48 C49 1.373 . A
C48 H53 1.101 . S
C49 C50 1.416 . A
C49 H54 1.098 . S
C55 O59 1.215 . D
C55 N119 1.416 1_445 S
C56 O60 1.215 . D
C56 N119 1.409 1_445 S
C57 O61 1.214 . D
C58 O62 1.216 . D
C63 C64 1.393 . A
C63 C68 1.385 . A
C63 C93 1.491 . S
C64 C65 1.409 . A
C64 C72 1.397 . A
C65 C66 1.408 . A
C65 C69 1.408 . A
C66 C67 1.414 . A
C66 C77 1.419 . S
C67 C68 1.372 . A
C67 H73 1.097 . S
C68 H74 1.101 . S
C69 C70 1.415 . A
C69 C86 1.426 . S
C70 C71 1.381 . A
C70 H75 1.098 . S
C71 C72 1.387 . A
C71 H76 1.101 . S
C72 C94 1.513 . S
C77 C78 1.407 . A
C77 C82 1.415 . A
C78 C79 1.406 . A
C78 C86 1.408 . A
C79 C80 1.400 . A
C79 C83 1.400 . A
C80 C81 1.381 . A
C80 C91 1.492 . S
C81 C82 1.375 . A
C81 H87 1.100 . S
C82 H88 1.096 . S
C83 C84 1.383 . A
C83 C92 1.508 . S
C84 C85 1.381 . A
C84 H89 1.102 . S
C85 C86 1.418 . A
C85 H90 1.098 . S
C91 O95 1.217 . D
C91 N118 1.403 1_435 S
C92 O96 1.214 . D
C92 N118 1.404 1_435 S
C93 O97 1.213 . D
C94 O98 1.215 . D
C99 C100 1.387 . A
C99 C104 1.425 . A
C99 N118 1.449 . S
C100 C101 1.375 . A
C100 H121 1.100 . S
C101 C102 1.416 . A
C101 N120 1.432 . S
C102 C103 1.416 . A
C102 C105 1.418 . A
C103 C104 1.416 . A
C103 C108 1.391 . A
C104 C111 1.424 . A
C105 C106 1.363 . A
C105 H122 1.098 . S
C106 C107 1.418 . A
C106 H115 1.099 . S
C107 C108 1.413 . A
C107 C112 1.414 . A
C108 C109 1.413 . A
C109 C110 1.420 . A
C109 C114 1.428 . A
C110 C111 1.369 . A
C110 H123 1.098 . S
C111 H116 1.099 . S
C112 C113 1.380 . A
C112 N117 1.433 . S
C113 C114 1.379 . A
C113 H124 1.096 . S
C114 N119 1.443 . S
N117 C191 1.415 . S
N117 C192 1.401 . S
N118 C91 1.403 1_675 S
N118 C92 1.404 1_675 S
N119 C55 1.416 1_665 S
N119 C56 1.409 1_665 S
N120 C155 1.409 . S
N120 C156 1.412 . S
C125 C126 1.397 . A
C125 C130 1.385 . A
C125 C155 1.496 . S
C126 C127 1.410 . A
C126 C134 1.398 . A
C127 C128 1.407 . A
C127 C131 1.409 . A
C128 C129 1.414 . A
C128 C139 1.420 . S
C129 C130 1.373 . A
C129 H135 1.097 . S
C130 H136 1.101 . S
C131 C132 1.414 . A
C131 C148 1.425 . S
C132 C133 1.377 . A
C132 H137 1.097 . S
C133 C134 1.385 . A
C133 H138 1.101 . S
C134 C156 1.502 . S
C139 C140 1.407 . A
C139 C144 1.414 . A
C140 C141 1.409 . A
C140 C148 1.407 . A
C141 C142 1.397 . A
C141 C145 1.399 . A
C142 C143 1.384 . A
C142 C153 1.491 . S
C143 C144 1.373 . A
C143 H149 1.101 . S
C144 H150 1.096 . S
C145 C146 1.386 . A
C145 C154 1.507 . S
C146 C147 1.378 . A
C146 H151 1.101 . S
C147 C148 1.416 . A
C147 H152 1.098 . S
C153 O157 1.216 . D
C153 N19 1.403 1_775 S
C154 O158 1.213 . D
C154 N19 1.408 1_775 S
C155 O159 1.215 . D
C156 O160 1.216 . D
C161 C162 1.398 . A
C161 C166 1.385 . A
C161 C191 1.505 . S
C162 C163 1.409 . A
C162 C170 1.395 . A
C163 C164 1.407 . A
C163 C167 1.408 . A
C164 C165 1.415 . A
C164 C175 1.424 . S
C165 C166 1.378 . A
C165 H171 1.097 . S
C166 H172 1.101 . S
C167 C168 1.414 . A
C167 C184 1.419 . S
C168 C169 1.372 . A
C168 H173 1.097 . S
C169 C170 1.385 . A
C169 H174 1.102 . S
C170 C192 1.490 . S
C175 C176 1.409 . A
C175 C180 1.415 . A
C176 C177 1.409 . A
C176 C184 1.407 . A
C177 C178 1.396 . A
C177 C181 1.396 . A
C178 C179 1.386 . A
C178 C189 1.503 . S
C179 C180 1.377 . A
C179 H185 1.101 . S
C180 H186 1.097 . S
C181 C182 1.385 . A
C181 C190 1.495 . S
C182 C183 1.373 . A
C182 H187 1.101 . S
C183 C184 1.414 . A
C183 H188 1.096 . S
C189 O193 1.213 . D
C189 N21 1.411 1_765 S
C190 O194 1.218 . D
C190 N21 1.414 1_765 S
C191 O195 1.216 . D
C192 O196 1.210 . D

# Attachment 'B5.cif'

data_B5-
_database_code_depnum_ccdc_archive 'CCDC 731608'
_audit_creation_date             2009-05-01
_audit_creation_method           'Materials Studio'
_symmetry_space_group_name_H-M   P1
_symmetry_Int_Tables_number      1
_symmetry_cell_setting           triclinic
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
_cell_length_a                   50.7682
_cell_length_b                   54.9280
_cell_length_c                   52.6523
_cell_angle_alpha                89.5786
_cell_angle_beta                 90.3885
_cell_angle_gamma                90.0051
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
C1 C -0.20826 -0.15043 -0.16966 0.00000 Uiso 1.00
C2 C -0.19085 -0.13636 -0.15066 0.00000 Uiso 1.00
C3 C -0.22292 -0.13115 -0.18581 0.00000 Uiso 1.00
C4 C -0.19155 -0.16708 -0.18667 0.00000 Uiso 1.00
C5 C -0.22779 -0.16722 -0.15567 0.00000 Uiso 1.00
C6 C -0.16448 -0.14187 -0.14548 0.00000 Uiso 1.00
C7 C -0.14985 -0.12881 -0.12791 0.00000 Uiso 1.00
C8 C -0.16043 -0.10922 -0.11469 0.00000 Uiso 1.00
C9 C -0.18656 -0.10330 -0.12026 0.00000 Uiso 1.00
C10 C -0.20129 -0.11650 -0.13758 0.00000 Uiso 1.00
C11 C -0.24999 -0.13171 -0.19083 0.00000 Uiso 1.00
C12 C -0.26209 -0.11428 -0.20607 0.00000 Uiso 1.00
C13 C -0.24795 -0.09522 -0.21705 0.00000 Uiso 1.00
C14 C -0.22112 -0.09406 -0.21149 0.00000 Uiso 1.00
C15 C -0.20901 -0.11149 -0.19626 0.00000 Uiso 1.00
C16 C -0.18060 -0.18857 -0.17671 0.00000 Uiso 1.00
C17 C -0.16556 -0.20412 -0.19131 0.00000 Uiso 1.00
C18 C -0.16079 -0.19911 -0.21682 0.00000 Uiso 1.00
C19 C -0.17195 -0.17802 -0.22702 0.00000 Uiso 1.00
C20 C -0.18699 -0.16249 -0.21242 0.00000 Uiso 1.00
C21 C -0.23246 -0.16627 -0.12957 0.00000 Uiso 1.00
C22 C -0.25014 -0.18189 -0.11783 0.00000 Uiso 1.00
C23 C -0.26414 -0.19939 -0.13141 0.00000 Uiso 1.00
C24 C -0.25941 -0.20061 -0.15740 0.00000 Uiso 1.00
C25 C -0.24170 -0.18505 -0.16912 0.00000 Uiso 1.00
H26 H -0.15457 -0.15673 -0.15543 0.00000 Uiso 1.00
H27 H -0.12929 -0.13447 -0.12480 0.00000 Uiso 1.00
H28 H -0.19642 -0.08808 -0.11077 0.00000 Uiso 1.00
H29 H -0.22197 -0.11131 -0.14099 0.00000 Uiso 1.00
H30 H -0.26241 -0.14612 -0.18270 0.00000 Uiso 1.00
H31 H -0.28338 -0.11612 -0.20957 0.00000 Uiso 1.00
H32 H -0.20885 -0.07932 -0.21924 0.00000 Uiso 1.00
H33 H -0.18770 -0.11005 -0.19258 0.00000 Uiso 1.00
H34 H -0.18391 -0.19319 -0.15661 0.00000 Uiso 1.00
H35 H -0.15748 -0.22057 -0.18216 0.00000 Uiso 1.00
H36 H -0.16907 -0.17318 -0.24710 0.00000 Uiso 1.00
H37 H -0.19551 -0.14644 -0.22190 0.00000 Uiso 1.00
H38 H -0.22199 -0.15308 -0.11761 0.00000 Uiso 1.00
H39 H -0.25286 -0.17999 -0.09724 0.00000 Uiso 1.00
H40 H -0.26955 -0.21413 -0.16928 0.00000 Uiso 1.00
H41 H -0.23858 -0.18670 -0.18971 0.00000 Uiso 1.00
C42 C 0.03095 0.09957 0.08915 0.00000 Uiso 1.00
C43 C 0.01323 0.08350 0.07249 0.00000 Uiso 1.00
C44 C 0.04918 0.08481 0.10684 0.00000 Uiso 1.00
C45 C 0.01911 0.05923 0.06711 0.00000 Uiso 1.00
C46 C 0.00284 0.04522 0.05185 0.00000 Uiso 1.00
C47 C -0.02007 0.05469 0.04086 0.00000 Uiso 1.00
C48 C -0.02543 0.07918 0.04530 0.00000 Uiso 1.00
C49 C -0.00906 0.09324 0.06040 0.00000 Uiso 1.00
C50 C 0.03919 0.06566 0.12154 0.00000 Uiso 1.00
C51 C 0.05522 0.05177 0.13738 0.00000 Uiso 1.00
C52 C 0.08210 0.05650 0.13963 0.00000 Uiso 1.00
C53 C 0.09194 0.07627 0.12592 0.00000 Uiso 1.00
C54 C 0.07589 0.09020 0.11015 0.00000 Uiso 1.00
H55 H 0.03711 0.05088 0.07499 0.00000 Uiso 1.00
H56 H 0.00847 0.02613 0.04883 0.00000 Uiso 1.00
H57 H -0.04282 0.08803 0.03677 0.00000 Uiso 1.00
H58 H -0.01378 0.11260 0.06306 0.00000 Uiso 1.00
H59 H 0.01805 0.06138 0.12030 0.00000 Uiso 1.00
H60 H 0.04610 0.03675 0.14807 0.00000 Uiso 1.00
H61 H 0.11291 0.08115 0.12713 0.00000 Uiso 1.00
H62 H 0.08465 0.10577 0.10004 0.00000 Uiso 1.00
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loop_
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C1 C2 1.542 . S
C1 C3 1.542 . S
C1 C4 1.543 . S
C1 C5 1.541 . S
C2 C6 1.397 . A
C2 C10 1.400 . A
C3 C11 1.398 . A
C3 C15 1.402 . A
C4 C16 1.402 . A
C4 C20 1.398 . A
C5 C21 1.398 . A
C5 C25 1.401 . A
C6 C7 1.386 . A
C6 H26 1.098 . S
C7 C8 1.395 . A
C7 H27 1.100 . S
C8 C9 1.395 . A
C8 N392 1.418 1_444 S
C9 C10 1.385 . A
C9 H28 1.099 . S
C10 H29 1.101 . S
C11 C12 1.386 . A
C11 H30 1.098 . S
C12 C13 1.394 . A
C12 H31 1.100 . S
C13 C14 1.393 . A
C13 N384 1.413 1_444 S
C14 C15 1.385 . A
C14 H32 1.099 . S
C15 H33 1.101 . S
C16 C17 1.386 . A
C16 H34 1.101 . S
C17 C18 1.392 . A
C17 H35 1.099 . S
C18 C19 1.392 . A
C18 N372 1.410 1_444 S
C19 C20 1.385 . A
C19 H36 1.099 . S
C20 H37 1.097 . S
C21 C22 1.387 . A
C21 H38 1.098 . S
C22 C23 1.394 . A
C22 H39 1.099 . S
C23 C24 1.393 . A
C23 N373 1.415 1_444 S
C24 C25 1.386 . A
C24 H40 1.100 . S
C25 H41 1.101 . S
C42 C43 1.536 . S
C42 C44 1.536 . S
C42 C318 1.536 1_665 S
C42 C308 1.537 1_566 S
C43 C45 1.398 . A
C43 C49 1.399 . A
C44 C50 1.399 . A
C44 C54 1.398 . A
C45 C46 1.386 . A
C45 H55 1.100 . S
C46 C47 1.395 . A
C46 H56 1.099 . S
C47 C48 1.394 . A
C47 N389 1.416 1_444 S
C48 C49 1.386 . A
C48 H57 1.099 . S
C49 H58 1.100 . S
C50 C51 1.386 . A
C50 H59 1.100 . S
C51 C52 1.394 . A
C51 H60 1.099 . S
C52 C53 1.394 . A
C52 N333 1.413 1_445 S
C53 C54 1.386 . A
C53 H61 1.099 . S
C54 H62 1.099 . S
C63 C65 1.398 . A
C63 C69 1.401 . A
C63 C287 1.547 1_565 S
C64 C70 1.398 . A
C64 C74 1.402 . A
C64 C287 1.547 1_565 S
C65 C66 1.386 . A
C65 H75 1.097 . S
C66 C67 1.395 . A
C66 H76 1.100 . S
C67 C68 1.396 . A
C67 N357 1.418 1_454 S
C68 C69 1.386 . A
C68 H77 1.100 . S
C69 H78 1.101 . S
C70 C71 1.386 . A
C70 H79 1.097 . S
C71 C72 1.393 . A
C71 H80 1.100 . S
C72 C73 1.393 . A
C72 N381 1.415 1_444 S
C73 C74 1.386 . A
C73 H81 1.099 . S
C74 H82 1.101 . S
C83 C84 1.542 . S
C83 C85 1.539 . S
C83 C268 1.539 1_556 S
C83 C267 1.542 1_556 S
C84 C86 1.400 . A
C84 C90 1.399 . A
C85 C91 1.398 . A
C85 C95 1.400 . A
C86 C87 1.386 . A
C86 H96 1.101 . S
C87 C88 1.394 . A
C87 H97 1.100 . S
C88 C89 1.394 . A
C88 N385 1.415 1_434 S
C89 C90 1.386 . A
C89 H98 1.100 . S
C90 H99 1.098 . S
C91 C92 1.387 . A
C91 H100 1.098 . S
C92 C93 1.395 . A
C92 H101 1.100 . S
C93 C94 1.394 . A
C93 N376 1.417 1_444 S
C94 C95 1.385 . A
C94 H102 1.100 . S
C95 H103 1.101 . S
C104 C105 1.537 . S
C104 C106 1.537 . S
C104 C247 1.537 1_655 S
C104 C248 1.536 1_655 S
C105 C107 1.398 . A
C105 C111 1.399 . A
C106 C112 1.398 . A
C106 C116 1.399 . A
C107 C108 1.386 . A
C107 H117 1.099 . S
C108 C109 1.395 . A
C108 H118 1.100 . S
C109 C110 1.394 . A
C109 N365 1.417 1_444 S
C110 C111 1.386 . A
C110 H119 1.099 . S
C111 H120 1.101 . S
C112 C113 1.386 . A
C112 H328 1.099 . S
C113 C114 1.394 . A
C113 H121 1.099 . S
C114 C115 1.394 . A
C114 N369 1.413 1_444 S
C115 C116 1.386 . A
C115 H122 1.099 . S
C116 H123 1.101 . S
C124 C125 1.545 . S
C124 C126 1.545 . S
C124 C127 1.542 . S
C124 C128 1.543 . S
C125 C129 1.401 . A
C125 C133 1.397 . A
C126 C134 1.398 . A
C126 C138 1.401 . A
C127 C139 1.401 . A
C127 C143 1.398 . A
C128 C144 1.398 . A
C128 C148 1.401 . A
C129 C130 1.386 . A
C129 H149 1.101 . S
C130 C131 1.394 . A
C130 H150 1.100 . S
C131 C132 1.395 . A
C131 N360 1.421 1_454 S
C132 C133 1.385 . A
C132 H151 1.100 . S
C133 H152 1.096 . S
C134 C135 1.386 . A
C134 H153 1.098 . S
C135 C136 1.394 . A
C135 H154 1.100 . S
C136 C137 1.394 . A
C136 N330 1.417 1_444 S
C137 C138 1.385 . A
C137 H155 1.100 . S
C138 H156 1.101 . S
C139 C140 1.385 . A
C139 H157 1.101 . S
C140 C141 1.393 . A
C140 H158 1.099 . S
C141 C142 1.393 . A
C141 N332 1.412 1_444 S
C142 C143 1.386 . A
C142 H159 1.099 . S
C143 H160 1.098 . S
C144 C145 1.386 . A
C144 H161 1.098 . S
C145 C146 1.395 . A
C145 H162 1.100 . S
C146 C147 1.394 . A
C146 N340 1.419 1_444 S
C147 C148 1.386 . A
C147 H163 1.099 . S
C148 H164 1.101 . S
C165 C166 1.541 . S
C165 C167 1.545 . S
C165 C168 1.541 . S
C165 C169 1.544 . S
C166 C170 1.401 . A
C166 C174 1.398 . A
C167 C175 1.397 . A
C167 C179 1.402 . A
C168 C180 1.401 . A
C168 C184 1.398 . A
C169 C185 1.398 . A
C169 C189 1.400 . A
C170 C171 1.385 . A
C170 H190 1.101 . S
C171 C172 1.394 . A
C171 H191 1.099 . S
C172 C173 1.394 . A
C172 N368 1.417 1_444 S
C173 C174 1.386 . A
C173 H192 1.100 . S
C174 H193 1.098 . S
C175 C176 1.385 . A
C175 H194 1.096 . S
C176 C177 1.394 . A
C176 H195 1.100 . S
C177 C178 1.394 . A
C177 N341 1.419 1_444 S
C178 C179 1.386 . A
C178 H196 1.100 . S
C179 H197 1.101 . S
C180 C181 1.385 . A
C180 H198 1.101 . S
C181 C182 1.393 . A
C181 H199 1.099 . S
C182 C183 1.393 . A
C182 N345 1.413 1_444 S
C183 C184 1.386 . A
C183 H200 1.100 . S
C184 H201 1.098 . S
C185 C186 1.386 . A
C185 H202 1.097 . S
C186 C187 1.394 . A
C186 H203 1.100 . S
C187 C188 1.394 . A
C187 N352 1.419 1_444 S
C188 C189 1.386 . A
C188 H204 1.099 . S
C189 H205 1.101 . S
C206 C207 1.535 . S
C206 C208 1.534 . S
C206 C209 1.538 . S
C206 C210 1.537 . S
C207 C211 1.396 . A
C207 C215 1.400 . A
C208 C216 1.398 . A
C208 C220 1.399 . A
C209 C221 1.398 . A
C209 C225 1.400 . A
C210 C226 1.399 . A
C210 C230 1.398 . A
C211 C212 1.386 . A
C211 H231 1.099 . S
C212 C213 1.395 . A
C212 H232 1.099 . S
C213 C214 1.393 . A
C213 N388 1.414 1_434 S
C214 C215 1.386 . A
C214 H233 1.100 . S
C215 H234 1.101 . S
C216 C217 1.387 . A
C216 H235 1.099 . S
C217 C218 1.394 . A
C217 H236 1.099 . S
C218 C219 1.393 . A
C218 N364 1.413 1_444 S
C219 C220 1.384 . A
C219 H237 1.100 . S
C220 H238 1.101 . S
C221 C222 1.385 . A
C221 H239 1.099 . S
C222 C223 1.394 . A
C222 H240 1.100 . S
C223 C224 1.394 . A
C223 N353 1.417 1_444 S
C224 C225 1.386 . A
C224 H241 1.099 . S
C225 H242 1.101 . S
C226 C227 1.386 . A
C226 H243 1.101 . S
C227 C228 1.394 . A
C227 H244 1.099 . S
C228 C229 1.394 . A
C228 N377 1.416 1_344 S
C229 C230 1.385 . A
C229 H245 1.099 . S
C230 H246 1.099 . S
C247 C249 1.397 . A
C247 C253 1.399 . A
C247 C104 1.537 1_455 S
C248 C254 1.399 . A
C248 C258 1.398 . A
C248 C104 1.536 1_455 S
C249 C250 1.387 . A
C249 H259 1.099 . S
C250 C251 1.395 . A
C250 H260 1.100 . S
C251 C252 1.394 . A
C251 N335 1.417 1_444 S
C252 C253 1.385 . A
C252 H261 1.100 . S
C253 H262 1.101 . S
C254 C255 1.385 . A
C254 H263 1.100 . S
C255 C256 1.394 . A
C255 H264 1.099 . S
C256 C257 1.394 . A
C256 N361 1.414 1_444 S
C257 C258 1.387 . A
C257 H265 1.100 . S
C258 H266 1.099 . S
C267 C269 1.397 . A
C267 C273 1.401 . A
C267 C83 1.542 1_554 S
C268 C274 1.400 . A
C268 C278 1.397 . A
C268 C83 1.539 1_554 S
C269 C270 1.386 . A
C269 H279 1.097 . S
C270 C271 1.395 . A
C270 H280 1.100 . S
C271 C272 1.394 . A
C271 N344 1.419 1_444 S
C272 C273 1.386 . A
C272 H281 1.100 . S
C273 H282 1.100 . S
C274 C275 1.386 . A
C274 H283 1.101 . S
C275 C276 1.395 . A
C275 H284 1.099 . S
C276 C277 1.395 . A
C276 N337 1.419 1_444 S
C277 C278 1.386 . A
C277 H285 1.100 . S
C278 H286 1.099 . S
C287 C288 1.540 . S
C287 C289 1.544 . S
C287 C64 1.547 1_545 S
C287 C63 1.547 1_545 S
C288 C290 1.400 . A
C288 C294 1.398 . A
C289 C295 1.401 . A
C289 C299 1.399 . A
C290 C291 1.385 . A
C290 H300 1.101 . S
C291 C292 1.394 . A
C291 H301 1.100 . S
C292 C293 1.395 . A
C292 N349 1.419 1_444 S
C293 C294 1.387 . A
C293 H302 1.100 . S
C294 H303 1.098 . S
C295 C296 1.385 . A
C295 H304 1.101 . S
C296 C297 1.394 . A
C296 H305 1.100 . S
C297 C298 1.394 . A
C297 N356 1.415 1_444 S
C298 C299 1.386 . A
C298 H306 1.100 . S
C299 H307 1.098 . S
C308 C309 1.399 . A
C308 C313 1.398 . A
C308 C42 1.537 1_544 S
C309 C310 1.386 . A
C309 H314 1.100 . S
C310 C311 1.394 . A
C310 H315 1.099 . S
C311 C312 1.394 . A
C311 N348 1.415 1_444 S
C312 C313 1.386 . A
C312 H316 1.100 . S
C313 H317 1.099 . S
C318 C319 1.399 . A
C318 C323 1.398 . A
C318 C42 1.536 1_445 S
C319 C320 1.385 . A
C319 H324 1.100 . S
C320 C321 1.395 . A
C320 H325 1.099 . S
C321 C322 1.395 . A
C321 N380 1.417 1_344 S
C322 C323 1.386 . A
C322 H326 1.099 . S
C323 H327 1.099 . S
C329 N330 1.410 . S
C329 O473 1.217 1_554 D
C329 C539 1.499 1_556 S
N330 C136 1.417 1_666 S
N330 C471 1.410 1_554 S
C331 N332 1.407 . S
C331 O488 1.217 1_454 D
C331 C797 1.498 1_565 S
N332 C141 1.412 1_666 S
N332 C484 1.407 1_454 S
N333 C52 1.413 1_665 S
N333 C334 1.408 . S
N333 C483 1.407 1_554 S
C334 O485 1.217 1_554 D
C334 C806 1.497 1_665 S
N335 C251 1.417 1_666 S
N335 C336 1.410 . S
N335 C472 1.410 1_554 S
C336 O476 1.217 1_554 D
C336 C543 1.497 1_556 S
N337 C276 1.419 1_666 S
N337 C338 1.412 . S
N337 C399 1.412 . S
C338 O401 1.217 . D
C338 C597 1.498 1_556 S
C339 N340 1.412 . S
C339 O404 1.216 . D
C339 C606 1.499 1_556 S
N340 C146 1.419 1_666 S
N340 C400 1.411 . S
N341 C177 1.419 1_666 S
N341 C342 1.412 . S
N341 C393 1.410 . S
C342 O395 1.216 . D
C342 C577 1.499 1_556 S
C343 N344 1.411 . S
C343 O398 1.217 . D
C343 C586 1.497 1_556 S
N344 C271 1.419 1_666 S
N344 C394 1.412 . S
N345 C182 1.413 1_666 S
N345 C346 1.408 . S
N345 C436 1.407 . S
C346 O437 1.217 . D
C346 C623 1.498 1_656 S
C347 N348 1.409 . S
C347 O440 1.217 . D
C347 C619 1.498 1_656 S
N348 C311 1.415 1_666 S
N348 C435 1.408 . S
N349 C292 1.419 1_666 S
N349 C350 1.411 . S
N349 C429 1.411 . S
C350 O431 1.217 . D
C350 C557 1.498 1_556 S
C351 N352 1.412 . S
C351 O434 1.217 . D
C351 C566 1.498 1_556 S
N352 C187 1.419 1_666 S
N352 C430 1.412 . S
N353 C223 1.417 1_666 S
N353 C354 1.409 . S
N353 C423 1.409 . S
C354 O426 1.217 . D
C354 C506 1.496 1_556 S
C355 N356 1.409 . S
C355 O427 1.216 . D
C355 C497 1.499 1_556 S
N356 C297 1.415 1_666 S
N356 C424 1.408 . S
N357 C67 1.418 1_656 S
N357 C358 1.415 . S
N357 C447 1.384 1_545 S
C358 O450 1.214 1_545 D
C358 C679 1.512 1_556 S
C359 N360 1.414 . S
C359 O451 1.216 1_545 D
C359 C683 1.500 1_556 S
N360 C131 1.421 1_656 S
N360 C448 1.412 1_545 S
N361 C256 1.414 1_666 S
N361 C362 1.409 . S
N361 C405 1.408 . S
C362 O408 1.217 . D
C362 C523 1.497 1_556 S
C363 N364 1.409 . S
C363 O410 1.217 . D
C363 C519 1.497 1_556 S
N364 C218 1.413 1_666 S
N364 C406 1.408 . S
N365 C109 1.417 1_666 S
N365 C366 1.410 . S
N365 C441 1.410 . S
C366 O443 1.217 . D
C366 C637 1.497 1_656 S
C367 N368 1.411 . S
C367 O446 1.216 . D
C367 C646 1.498 1_656 S
N368 C172 1.417 1_666 S
N368 C442 1.410 . S
N369 C114 1.413 1_666 S
N369 C370 1.408 . S
N369 C411 1.407 . S
C370 O414 1.217 . D
C370 C657 1.498 1_556 S
C371 N372 1.406 . S
C371 O416 1.217 . D
C371 C666 1.497 1_556 S
N372 C18 1.410 1_666 S
N372 C412 1.406 . S
N373 C23 1.415 1_666 S
N373 C374 1.409 . S
N373 C465 1.409 . S
C374 O468 1.216 . D
C374 C739 1.499 1_556 S
C375 N376 1.410 . S
C375 O469 1.217 . D
C375 C743 1.497 1_556 S
N376 C93 1.417 1_666 S
N376 C466 1.409 . S
N377 C228 1.416 1_766 S
N377 C378 1.409 . S
N377 C459 1.409 1_655 S
C378 O462 1.217 1_655 D
C378 C757 1.496 1_656 S
C379 N380 1.410 . S
C379 O463 1.216 1_655 D
C379 C766 1.499 1_656 S
N380 C321 1.417 1_766 S
N380 C460 1.409 1_655 S
N381 C72 1.415 1_666 S
N381 C382 1.409 . S
N381 C454 1.409 . S
C382 O458 1.217 . D
C382 C706 1.498 1_566 S
C383 N384 1.407 . S
C383 O455 1.217 . D
C383 C697 1.499 1_566 S
N384 C13 1.413 1_666 S
N384 C453 1.408 . S
N385 C88 1.415 1_676 S
N385 C386 1.408 . S
N385 C417 1.409 1_565 S
C386 O419 1.216 1_565 D
C386 C717 1.500 1_566 S
C387 N388 1.407 . S
C387 O421 1.217 1_565 D
C387 C726 1.497 1_566 S
N388 C213 1.414 1_676 S
N388 C418 1.408 1_565 S
N389 C47 1.416 1_666 S
N389 C390 1.410 . S
N389 C478 1.410 . S
C390 O482 1.217 . D
C390 C779 1.498 1_566 S
C391 N392 1.396 . S
C391 O479 1.210 . D
C391 H809 1.115 . S
N392 C8 1.418 1_666 S
N392 C477 1.418 . S
C393 O396 1.216 . D
C393 C579 1.498 1_556 S
C394 O397 1.216 . D
C394 C583 1.501 1_556 S
C399 O402 1.216 . D
C399 C599 1.499 1_556 S
C400 O403 1.216 . D
C400 C603 1.498 1_556 S
C405 O407 1.216 . D
C405 C526 1.499 1_556 S
C406 O409 1.217 . D
C406 C517 1.497 1_556 S
C411 O413 1.217 . D
C411 C659 1.498 1_556 S
C412 O415 1.217 . D
C412 C663 1.498 1_556 S
C417 N385 1.409 1_545 S
C417 O420 1.217 . D
C417 C719 1.496 1_556 S
C418 N388 1.408 1_545 S
C418 O422 1.215 . D
C418 C723 1.499 1_556 S
O419 C386 1.216 1_545 D
O421 C387 1.217 1_545 D
C423 O425 1.216 . D
C423 C503 1.499 1_556 S
C424 O428 1.217 . D
C424 C499 1.496 1_556 S
C429 O432 1.216 . D
C429 C559 1.499 1_556 S
C430 O433 1.216 . D
C430 C563 1.500 1_556 S
C435 O439 1.216 . D
C435 C617 1.499 1_656 S
C436 O438 1.216 . D
C436 C626 1.498 1_656 S
C441 O444 1.216 . D
C441 C639 1.499 1_656 S
C442 O445 1.216 . D
C442 C643 1.498 1_656 S
C447 N357 1.384 1_565 S
C447 O449 1.210 . D
C447 H810 1.119 . S
C448 N360 1.412 1_565 S
C448 O452 1.216 . D
C448 C686 1.496 1_566 S
O450 C358 1.214 1_565 D
O451 C359 1.216 1_565 D
C453 O456 1.217 . D
C453 C699 1.497 1_566 S
C454 O457 1.217 . D
C454 C703 1.498 1_566 S
C459 N377 1.409 1_455 S
C459 O461 1.217 . D
C459 C759 1.498 1_556 S
C460 N380 1.409 1_455 S
C460 O464 1.217 . D
C460 C763 1.497 1_556 S
O462 C378 1.217 1_455 D
O463 C379 1.216 1_455 D
C465 O467 1.217 . D
C465 C737 1.498 1_556 S
C466 O470 1.216 . D
C466 C746 1.500 1_556 S
C471 N330 1.410 1_556 S
C471 O474 1.217 . D
C471 C537 1.497 1_557 S
C472 N335 1.410 1_556 S
C472 O475 1.216 . D
C472 C546 1.499 1_557 S
O473 C329 1.217 1_556 D
O476 C336 1.217 1_556 D
C477 O480 1.213 . D
C477 C786 1.511 1_566 S
C478 O481 1.216 . D
C478 C777 1.498 1_566 S
C483 N333 1.407 1_556 S
C483 O486 1.216 . D
C483 C803 1.499 1_666 S
C484 N332 1.407 1_656 S
C484 O487 1.217 . D
C484 C799 1.497 1_666 S
O485 C334 1.217 1_556 D
O488 C331 1.217 1_656 D
C489 C490 1.408 . A
C489 C494 1.408 . A
C489 C502 1.410 . A
C490 C491 1.421 . S
C490 C508 1.414 . A
C491 C492 1.407 . A
C491 C501 1.414 . A
C492 C493 1.408 . A
C492 C498 1.410 . A
C493 C494 1.423 . S
C493 C495 1.414 . A
C494 C505 1.415 . A
C495 C496 1.376 . A
C495 H811 1.098 . S
C496 C497 1.386 . A
C496 H812 1.102 . S
C497 C498 1.400 . A
C497 C355 1.499 1_554 S
C498 C499 1.400 . A
C499 C500 1.385 . A
C499 C424 1.496 1_554 S
C500 C501 1.375 . A
C500 H813 1.102 . S
C501 H814 1.098 . S
C502 C503 1.399 . A
C502 C506 1.399 . A
C503 C504 1.386 . A
C503 C423 1.499 1_554 S
C504 C505 1.376 . A
C504 H815 1.102 . S
C505 H816 1.098 . S
C506 C507 1.386 . A
C506 C354 1.496 1_554 S
C507 C508 1.375 . A
C507 H817 1.102 . S
C508 H818 1.098 . S
C509 C510 1.407 . A
C509 C514 1.408 . A
C509 C522 1.410 . A
C510 C511 1.422 . S
C510 C528 1.415 . A
C511 C512 1.407 . A
C511 C521 1.414 . A
C512 C513 1.407 . A
C512 C518 1.410 . A
C513 C514 1.422 . S
C513 C515 1.415 . A
C514 C525 1.414 . A
C515 C516 1.375 . A
C515 H819 1.098 . S
C516 C517 1.385 . A
C516 H820 1.101 . S
C517 C518 1.400 . A
C517 C406 1.497 1_554 S
C518 C519 1.400 . A
C519 C520 1.386 . A
C519 C363 1.497 1_554 S
C520 C521 1.375 . A
C520 H821 1.102 . S
C521 H822 1.098 . S
C522 C523 1.399 . A
C522 C526 1.400 . A
C523 C524 1.386 . A
C523 C362 1.497 1_554 S
C524 C525 1.375 . A
C524 H823 1.101 . S
C525 H824 1.098 . S
C526 C527 1.385 . A
C526 C405 1.499 1_554 S
C527 C528 1.375 . A
C527 H825 1.101 . S
C528 H826 1.098 . S
C529 C530 1.408 . A
C529 C534 1.407 . A
C529 C542 1.409 . A
C530 C531 1.421 . S
C530 C548 1.414 . A
C531 C532 1.408 . A
C531 C541 1.415 . A
C532 C533 1.408 . A
C532 C538 1.409 . A
C533 C534 1.421 . S
C533 C535 1.414 . A
C534 C545 1.414 . A
C535 C536 1.376 . A
C535 H827 1.098 . S
C536 C537 1.386 . A
C536 H828 1.101 . S
C537 C538 1.399 . A
C537 C471 1.497 1_553 S
C538 C539 1.399 . A
C539 C540 1.386 . A
C539 C329 1.499 1_554 S
C540 C541 1.376 . A
C540 H829 1.102 . S
C541 H830 1.098 . S
C542 C543 1.399 . A
C542 C546 1.399 . A
C543 C544 1.386 . A
C543 C336 1.497 1_554 S
C544 C545 1.376 . A
C544 H831 1.101 . S
C545 H832 1.098 . S
C546 C547 1.387 . A
C546 C472 1.499 1_553 S
C547 C548 1.376 . A
C547 H833 1.101 . S
C548 H834 1.098 . S
C549 C550 1.408 . A
C549 C554 1.407 . A
C549 C562 1.409 . A
C550 C551 1.420 . S
C550 C568 1.414 . A
C551 C552 1.407 . A
C551 C561 1.415 . A
C552 C553 1.408 . A
C552 C558 1.409 . A
C553 C554 1.421 . S
C553 C555 1.414 . A
C554 C565 1.415 . A
C555 C556 1.377 . A
C555 H835 1.098 . S
C556 C557 1.387 . A
C556 H836 1.101 . S
C557 C558 1.399 . A
C557 C350 1.498 1_554 S
C558 C559 1.399 . A
C559 C560 1.387 . A
C559 C429 1.499 1_554 S
C560 C561 1.376 . A
C560 H837 1.101 . S
C561 H838 1.098 . S
C562 C563 1.399 . A
C562 C566 1.399 . A
C563 C564 1.387 . A
C563 C430 1.500 1_554 S
C564 C565 1.377 . A
C564 H839 1.102 . S
C565 H840 1.098 . S
C566 C567 1.387 . A
C566 C351 1.498 1_554 S
C567 C568 1.376 . A
C567 H841 1.101 . S
C568 H842 1.098 . S
C569 C570 1.407 . A
C569 C574 1.408 . A
C569 C582 1.409 . A
C570 C571 1.420 . S
C570 C588 1.415 . A
C571 C572 1.407 . A
C571 C581 1.414 . A
C572 C573 1.408 . A
C572 C578 1.409 . A
C573 C574 1.421 . S
C573 C575 1.415 . A
C574 C585 1.414 . A
C575 C576 1.377 . A
C575 H843 1.099 . S
C576 C577 1.387 . A
C576 H844 1.102 . S
C577 C578 1.399 . A
C577 C342 1.499 1_554 S
C578 C579 1.399 . A
C579 C580 1.387 . A
C579 C393 1.498 1_554 S
C580 C581 1.376 . A
C580 H845 1.102 . S
C581 H846 1.098 . S
C582 C583 1.399 . A
C582 C586 1.399 . A
C583 C584 1.387 . A
C583 C394 1.501 1_554 S
C584 C585 1.377 . A
C584 H847 1.102 . S
C585 H848 1.098 . S
C586 C587 1.386 . A
C586 C343 1.497 1_554 S
C587 C588 1.376 . A
C587 H849 1.101 . S
C588 H850 1.099 . S
C589 C590 1.408 . A
C589 C594 1.408 . A
C589 C602 1.408 . A
C590 C591 1.420 . S
C590 C608 1.415 . A
C591 C592 1.408 . A
C591 C601 1.415 . A
C592 C593 1.408 . A
C592 C598 1.408 . A
C593 C594 1.420 . S
C593 C595 1.415 . A
C594 C605 1.415 . A
C595 C596 1.376 . A
C595 H851 1.098 . S
C596 C597 1.387 . A
C596 H852 1.102 . S
C597 C598 1.399 . A
C597 C338 1.498 1_554 S
C598 C599 1.399 . A
C599 C600 1.387 . A
C599 C399 1.499 1_554 S
C600 C601 1.377 . A
C600 H853 1.102 . S
C601 H854 1.099 . S
C602 C603 1.399 . A
C602 C606 1.399 . A
C603 C604 1.387 . A
C603 C400 1.498 1_554 S
C604 C605 1.376 . A
C604 H855 1.102 . S
C605 H856 1.098 . S
C606 C607 1.387 . A
C606 C339 1.499 1_554 S
C607 C608 1.377 . A
C607 H857 1.102 . S
C608 H858 1.098 . S
C609 C610 1.407 . A
C609 C614 1.408 . A
C609 C622 1.411 . A
C610 C611 1.422 . S
C610 C628 1.414 . A
C611 C612 1.408 . A
C611 C621 1.414 . A
C612 C613 1.408 . A
C612 C618 1.411 . A
C613 C614 1.423 . S
C613 C615 1.415 . A
C614 C625 1.414 . A
C615 C616 1.376 . A
C615 H859 1.098 . S
C616 C617 1.385 . A
C616 H860 1.102 . S
C617 C618 1.400 . A
C617 C435 1.499 1_454 S
C618 C619 1.399 . A
C619 C620 1.385 . A
C619 C347 1.498 1_454 S
C620 C621 1.375 . A
C620 H861 1.102 . S
C621 H862 1.097 . S
C622 C623 1.400 . A
C622 C626 1.400 . A
C623 C624 1.385 . A
C623 C346 1.498 1_454 S
C624 C625 1.375 . A
C624 H863 1.101 . S
C625 H864 1.097 . S
C626 C627 1.385 . A
C626 C436 1.498 1_454 S
C627 C628 1.375 . A
C627 H865 1.102 . S
C628 H866 1.097 . S
C629 C630 1.408 . A
C629 C634 1.407 . A
C629 C642 1.410 . A
C630 C631 1.421 . S
C630 C648 1.414 . A
C631 C632 1.407 . A
C631 C641 1.415 . A
C632 C633 1.408 . A
C632 C638 1.409 . A
C633 C634 1.421 . S
C633 C635 1.414 . A
C634 C645 1.414 . A
C635 C636 1.376 . A
C635 H867 1.098 . S
C636 C637 1.386 . A
C636 H868 1.101 . S
C637 C638 1.399 . A
C637 C366 1.497 1_454 S
C638 C639 1.400 . A
C639 C640 1.386 . A
C639 C441 1.499 1_454 S
C640 C641 1.377 . A
C640 H869 1.102 . S
C641 H870 1.098 . S
C642 C643 1.400 . A
C642 C646 1.399 . A
C643 C644 1.386 . A
C643 C442 1.498 1_454 S
C644 C645 1.376 . A
C644 H871 1.101 . S
C645 H872 1.098 . S
C646 C647 1.386 . A
C646 C367 1.498 1_454 S
C647 C648 1.376 . A
C647 H873 1.101 . S
C648 H874 1.098 . S
C649 C650 1.408 . A
C649 C654 1.408 . A
C649 C662 1.411 . A
C650 C651 1.423 . S
C650 C668 1.414 . A
C651 C652 1.408 . A
C651 C661 1.414 . A
C652 C653 1.408 . A
C652 C658 1.411 . A
C653 C654 1.423 . S
C653 C655 1.414 . A
C654 C665 1.414 . A
C655 C656 1.375 . A
C655 H875 1.097 . S
C656 C657 1.385 . A
C656 H876 1.101 . S
C657 C658 1.400 . A
C657 C370 1.498 1_554 S
C658 C659 1.400 . A
C659 C660 1.385 . A
C659 C411 1.498 1_554 S
C660 C661 1.375 . A
C660 H877 1.102 . S
C661 H878 1.098 . S
C662 C663 1.400 . A
C662 C666 1.400 . A
C663 C664 1.385 . A
C663 C412 1.498 1_554 S
C664 C665 1.375 . A
C664 H879 1.101 . S
C665 H880 1.097 . S
C666 C667 1.385 . A
C666 C371 1.497 1_554 S
C667 C668 1.375 . A
C667 H881 1.102 . S
C668 H882 1.097 . S
C669 C670 1.407 . A
C669 C674 1.407 . A
C669 C682 1.407 . A
C670 C671 1.419 . S
C670 C688 1.415 . A
C671 C672 1.407 . A
C671 C681 1.415 . A
C672 C673 1.407 . A
C672 C678 1.414 . A
C673 C674 1.420 . S
C673 C675 1.416 . A
C674 C685 1.416 . A
C675 C676 1.382 . A
C675 H883 1.098 . S
C676 C677 1.381 . A
C676 H884 1.101 . S
C677 C678 1.422 . A
C677 H885 1.098 . S
C678 C679 1.418 . A
C679 C680 1.384 . A
C679 C358 1.512 1_554 S
C680 C681 1.375 . A
C680 H886 1.101 . S
C681 H887 1.098 . S
C682 C683 1.399 . A
C682 C686 1.399 . A
C683 C684 1.388 . A
C683 C359 1.500 1_554 S
C684 C685 1.378 . A
C684 H888 1.101 . S
C685 H889 1.098 . S
C686 C687 1.387 . A
C686 C448 1.496 1_544 S
C687 C688 1.377 . A
C687 H890 1.101 . S
C688 H891 1.098 . S
C689 C690 1.407 . A
C689 C694 1.408 . A
C689 C702 1.411 . A
C690 C691 1.422 . S
C690 C708 1.415 . A
C691 C692 1.408 . A
C691 C701 1.414 . A
C692 C693 1.407 . A
C692 C698 1.411 . A
C693 C694 1.423 . S
C693 C695 1.415 . A
C694 C705 1.414 . A
C695 C696 1.375 . A
C695 H892 1.098 . S
C696 C697 1.385 . A
C696 H893 1.101 . S
C697 C698 1.400 . A
C697 C383 1.499 1_544 S
C698 C699 1.400 . A
C699 C700 1.385 . A
C699 C453 1.497 1_544 S
C700 C701 1.375 . A
C700 H894 1.102 . S
C701 H895 1.098 . S
C702 C703 1.400 . A
C702 C706 1.400 . A
C703 C704 1.386 . A
C703 C454 1.498 1_544 S
C704 C705 1.376 . A
C704 H896 1.102 . S
C705 H897 1.098 . S
C706 C707 1.385 . A
C706 C382 1.498 1_544 S
C707 C708 1.375 . A
C707 H898 1.101 . S
C708 H899 1.098 . S
C709 C710 1.408 . A
C709 C714 1.407 . A
C709 C722 1.411 . A
C710 C711 1.422 . S
C710 C728 1.414 . A
C711 C712 1.409 . A
C711 C721 1.413 . A
C712 C713 1.407 . A
C712 C718 1.412 . A
C713 C714 1.423 . S
C713 C715 1.415 . A
C714 C725 1.414 . A
C715 C716 1.375 . A
C715 H900 1.097 . S
C716 C717 1.384 . A
C716 H901 1.102 . S
C717 C718 1.400 . A
C717 C386 1.500 1_544 S
C718 C719 1.399 . A
C719 C720 1.385 . A
C719 C417 1.496 1_554 S
C720 C721 1.374 . A
C720 H902 1.101 . S
C721 H903 1.096 . S
C722 C723 1.399 . A
C722 C726 1.399 . A
C723 C724 1.385 . A
C723 C418 1.499 1_554 S
C724 C725 1.376 . A
C724 H940 1.102 . S
C725 H904 1.097 . S
C726 C727 1.385 . A
C726 C387 1.497 1_544 S
C727 C728 1.375 . A
C727 H905 1.101 . S
C728 H906 1.097 . S
C729 C730 1.407 . A
C729 C734 1.407 . A
C729 C742 1.411 . A
C730 C731 1.423 . S
C730 C748 1.414 . A
C731 C732 1.408 . A
C731 C741 1.415 . A
C732 C733 1.407 . A
C732 C738 1.411 . A
C733 C734 1.421 . S
C733 C735 1.414 . A
C734 C745 1.414 . A
C735 C736 1.376 . A
C735 H907 1.098 . S
C736 C737 1.386 . A
C736 H908 1.102 . S
C737 C738 1.400 . A
C737 C465 1.498 1_554 S
C738 C739 1.400 . A
C739 C740 1.386 . A
C739 C374 1.499 1_554 S
C740 C741 1.376 . A
C740 H909 1.101 . S
C741 H910 1.098 . S
C742 C743 1.399 . A
C742 C746 1.400 . A
C743 C744 1.386 . A
C743 C375 1.497 1_554 S
C744 C745 1.375 . A
C744 H911 1.102 . S
C745 H912 1.097 . S
C746 C747 1.386 . A
C746 C466 1.500 1_554 S
C747 C748 1.377 . A
C747 H913 1.102 . S
C748 H914 1.098 . S
C749 C750 1.408 . A
C749 C754 1.407 . A
C749 C762 1.410 . A
C750 C751 1.422 . S
C750 C768 1.414 . A
C751 C752 1.408 . A
C751 C761 1.415 . A
C752 C753 1.407 . A
C752 C758 1.410 . A
C753 C754 1.421 . S
C753 C755 1.414 . A
C754 C765 1.414 . A
C755 C756 1.376 . A
C755 H915 1.098 . S
C756 C757 1.386 . A
C756 H916 1.101 . S
C757 C758 1.400 . A
C757 C378 1.496 1_454 S
C758 C759 1.399 . A
C759 C760 1.386 . A
C759 C459 1.498 1_554 S
C760 C761 1.376 . A
C760 H917 1.102 . S
C761 H918 1.098 . S
C762 C763 1.399 . A
C762 C766 1.399 . A
C763 C764 1.386 . A
C763 C460 1.497 1_554 S
C764 C765 1.375 . A
C764 H919 1.101 . S
C765 H920 1.097 . S
C766 C767 1.386 . A
C766 C379 1.499 1_454 S
C767 C768 1.377 . A
C767 H921 1.101 . S
C768 H922 1.098 . S
C769 C770 1.407 . A
C769 C774 1.406 . A
C769 C782 1.415 . A
C770 C771 1.421 . S
C770 C788 1.416 . A
C771 C772 1.407 . A
C771 C781 1.415 . A
C772 C773 1.407 . A
C772 C778 1.409 . A
C773 C774 1.421 . S
C773 C775 1.415 . A
C774 C785 1.416 . A
C775 C776 1.376 . A
C775 H923 1.098 . S
C776 C777 1.386 . A
C776 H924 1.102 . S
C777 C778 1.400 . A
C777 C478 1.498 1_544 S
C778 C779 1.400 . A
C779 C780 1.386 . A
C779 C390 1.498 1_544 S
C780 C781 1.376 . A
C780 H925 1.101 . S
C781 H926 1.098 . S
C782 C783 1.420 . A
C782 C786 1.417 . A
C783 C784 1.380 . A
C783 H927 1.099 . S
C784 C785 1.381 . A
C784 H928 1.101 . S
C785 H929 1.098 . S
C786 C787 1.382 . A
C786 C477 1.511 1_544 S
C787 C788 1.375 . A
C787 H930 1.101 . S
C788 H931 1.098 . S
C789 C790 1.408 . A
C789 C794 1.408 . A
C789 C802 1.411 . A
C790 C791 1.422 . S
C790 C808 1.414 . A
C791 C792 1.408 . A
C791 C801 1.415 . A
C792 C793 1.408 . A
C792 C798 1.411 . A
C793 C794 1.422 . S
C793 C795 1.414 . A
C794 C805 1.414 . A
C795 C796 1.376 . A
C795 H932 1.098 . S
C796 C797 1.385 . A
C796 H933 1.101 . S
C797 C798 1.400 . A
C797 C331 1.498 1_545 S
C798 C799 1.400 . A
C799 C800 1.385 . A
C799 C484 1.497 1_444 S
C800 C801 1.375 . A
C800 H934 1.101 . S
C801 H935 1.098 . S
C802 C803 1.400 . A
C802 C806 1.400 . A
C803 C804 1.385 . A
C803 C483 1.499 1_444 S
C804 C805 1.376 . A
C804 H936 1.101 . S
C805 H937 1.098 . S
C806 C807 1.385 . A
C806 C334 1.497 1_445 S
C807 C808 1.375 . A
C807 H938 1.101 . S
C808 H939 1.098 . S

# Attachment 'C1.cif'

data_C1-
_database_code_depnum_ccdc_archive 'CCDC 731609'
_audit_creation_date             2009-05-01
_audit_creation_method           'Materials Studio'
_symmetry_space_group_name_H-M   P1
_symmetry_Int_Tables_number      1
_symmetry_cell_setting           triclinic
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
_cell_length_a                   21.5039
_cell_length_b                   21.3703
_cell_length_c                   4.9438
_cell_angle_alpha                97.4945
_cell_angle_beta                 133.9561
_cell_angle_gamma                60.0349
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
C1 C -0.52167 0.59293 0.09806 0.00000 Uiso 1.00
C2 C -0.41287 0.48365 0.09570 0.00000 Uiso 1.00
O3 O -0.57821 0.63018 0.13598 0.00000 Uiso 1.00
O4 O -0.36877 0.41813 0.11439 0.00000 Uiso 1.00
C5 C -0.46619 0.60976 0.07739 0.00000 Uiso 1.00
C6 C -0.40144 0.54503 0.07907 0.00000 Uiso 1.00
C7 C -0.33897 0.54555 0.07273 0.00000 Uiso 1.00
C8 C -0.34183 0.61116 0.05725 0.00000 Uiso 1.00
C9 C -0.40570 0.67526 0.05661 0.00000 Uiso 1.00
C10 C -0.46761 0.67439 0.06955 0.00000 Uiso 1.00
C11 C -0.42119 0.75064 0.05366 0.00000 Uiso 1.00
C12 C -0.52418 0.74855 0.08498 0.00000 Uiso 1.00
O13 O -0.38337 0.77551 0.04121 0.00000 Uiso 1.00
O14 O -0.58095 0.77010 0.12186 0.00000 Uiso 1.00
C15 C -0.26238 0.48476 0.08329 0.00000 Uiso 1.00
C16 C -0.26951 0.59666 0.04448 0.00000 Uiso 1.00
O17 O -0.23725 0.41983 0.09212 0.00000 Uiso 1.00
O18 O -0.25524 0.63962 -0.00731 0.00000 Uiso 1.00
C19 C -0.62997 0.92230 -0.12762 0.00000 Uiso 1.00
C20 C -0.52448 0.86446 0.10366 0.00000 Uiso 1.00
C21 C -0.45168 0.88260 0.37165 0.00000 Uiso 1.00
C22 C -0.48267 0.95475 0.40772 0.00000 Uiso 1.00
C23 C -0.58816 1.01258 0.17645 0.00000 Uiso 1.00
C24 C -0.66096 0.99445 -0.09155 0.00000 Uiso 1.00
N25 N -0.49272 0.79078 0.07195 0.00000 Uiso 1.00
H26 H -0.69159 0.91211 -0.34594 0.00000 Uiso 1.00
H27 H -0.36712 0.83939 0.56635 0.00000 Uiso 1.00
H28 H -0.42105 0.96493 0.62603 0.00000 Uiso 1.00
H29 H -0.74552 1.03765 -0.28625 0.00000 Uiso 1.00
C30 C -0.45307 0.40010 0.34852 0.00000 Uiso 1.00
C31 C -0.52174 0.47784 0.11719 0.00000 Uiso 1.00
C32 C -0.62611 0.51503 -0.09206 0.00000 Uiso 1.00
C33 C -0.65956 0.47694 -0.06837 0.00000 Uiso 1.00
C34 C -0.59090 0.39921 0.16296 0.00000 Uiso 1.00
C35 C -0.48652 0.36201 0.37221 0.00000 Uiso 1.00
N36 N -0.48764 0.51723 0.09751 0.00000 Uiso 1.00
H37 H -0.36895 0.36669 0.52987 0.00000 Uiso 1.00
H38 H -0.68590 0.57592 -0.28702 0.00000 Uiso 1.00
H39 H -0.74369 0.51036 -0.24972 0.00000 Uiso 1.00
H40 H -0.42673 0.30112 0.56717 0.00000 Uiso 1.00
C41 C -0.07079 0.49966 0.27053 0.00000 Uiso 1.00
C42 C -0.13948 0.47868 0.10831 0.00000 Uiso 1.00
C43 C -0.12173 0.41585 -0.01978 0.00000 Uiso 1.00
C44 C -0.04185 0.37738 0.00960 0.00000 Uiso 1.00
C45 C 0.02684 0.39836 0.17182 0.00000 Uiso 1.00
C46 C 0.00909 0.46119 0.29991 0.00000 Uiso 1.00
N47 N -0.22127 0.51866 0.07876 0.00000 Uiso 1.00
H48 H -0.07581 0.54732 0.38884 0.00000 Uiso 1.00
H49 H -0.17082 0.39395 -0.15587 0.00000 Uiso 1.00
H50 H -0.03683 0.32972 -0.10871 0.00000 Uiso 1.00
H51 H 0.05818 0.48309 0.43600 0.00000 Uiso 1.00
C52 C -0.84312 1.28037 0.23566 0.00000 Uiso 1.00
C53 C -0.85026 1.39228 0.19685 0.00000 Uiso 1.00
O54 O -0.85740 1.23742 0.28746 0.00000 Uiso 1.00
O55 O -0.87539 1.45721 0.18801 0.00000 Uiso 1.00
C56 C -0.77081 1.26588 0.22289 0.00000 Uiso 1.00
C57 C -0.77366 1.33149 0.20741 0.00000 Uiso 1.00
C58 C -0.71120 1.33202 0.20107 0.00000 Uiso 1.00
C59 C -0.64644 1.26728 0.20275 0.00000 Uiso 1.00
C60 C -0.64502 1.20265 0.21059 0.00000 Uiso 1.00
C61 C -0.70694 1.20178 0.22352 0.00000 Uiso 1.00
C62 C -0.58846 1.12849 0.19515 0.00000 Uiso 1.00
C63 C -0.69144 1.12640 0.22647 0.00000 Uiso 1.00
O64 O -0.53169 1.10694 0.15826 0.00000 Uiso 1.00
O65 O -0.72927 1.10153 0.23892 0.00000 Uiso 1.00
C66 C -0.69976 1.39339 0.18445 0.00000 Uiso 1.00
C67 C -0.59097 1.28411 0.18209 0.00000 Uiso 1.00
O68 O -0.74387 1.45892 0.16576 0.00000 Uiso 1.00
O69 O -0.53442 1.24686 0.14417 0.00000 Uiso 1.00
N70 N -0.61992 1.08626 0.20818 0.00000 Uiso 1.00
N71 N -0.89137 1.35838 0.20137 0.00000 Uiso 1.00
N72 N -0.62500 1.35981 0.18264 0.00000 Uiso 1.00
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_ccdc_geom_bond_type
C1 O3 1.207 . D
C1 C5 1.473 . S
C1 N36 1.404 . S
C2 O4 1.206 . D
C2 C6 1.472 . S
C2 N36 1.402 . S
C5 C6 1.384 . A
C5 C10 1.371 . A
C6 C7 1.371 . A
C7 C8 1.382 . A
C7 C15 1.471 . S
C8 C9 1.371 . A
C8 C16 1.472 . S
C9 C10 1.386 . A
C9 C11 1.473 . S
C10 C12 1.473 . S
C11 O13 1.207 . D
C11 N25 1.402 . S
C12 O14 1.209 . D
C12 N25 1.401 . S
C15 O17 1.205 . D
C15 N47 1.406 . S
C16 O18 1.206 . D
C16 N47 1.409 . S
C19 C20 1.396 . A
C19 C24 1.386 . A
C19 H26 1.100 . S
C20 C21 1.396 . A
C20 N25 1.407 . S
C21 C22 1.386 . A
C21 H27 1.100 . S
C22 C23 1.396 . A
C22 H28 1.100 . S
C23 C24 1.396 . A
C23 N70 1.407 . S
C24 H29 1.100 . S
C30 C31 1.396 . A
C30 C35 1.386 . A
C30 H37 1.101 . S
C31 C32 1.396 . A
C31 N36 1.412 . S
C32 C33 1.386 . A
C32 H38 1.100 . S
C33 C34 1.396 . A
C33 H39 1.101 . S
C34 C35 1.396 . A
C34 N72 1.412 1_545 S
C35 H40 1.100 . S
C41 C42 1.396 . A
C41 C46 1.386 . A
C41 H48 1.102 . S
C42 C43 1.397 . A
C42 N47 1.421 . S
C43 C44 1.386 . A
C43 H49 1.101 . S
C44 C45 1.396 . A
C44 H50 1.102 . S
C45 C46 1.397 . A
C45 N71 1.421 1_645 S
C46 H51 1.101 . S
C52 O54 1.206 . D
C52 C56 1.472 . S
C52 N71 1.409 . S
C53 O55 1.205 . D
C53 C57 1.471 . S
C53 N71 1.406 . S
C56 C57 1.382 . A
C56 C61 1.371 . A
C57 C58 1.371 . A
C58 C59 1.384 . A
C58 C66 1.472 . S
C59 C60 1.371 . A
C59 C67 1.473 . S
C60 C61 1.386 . A
C60 C62 1.473 . S
C61 C63 1.473 . S
C62 O64 1.209 . D
C62 N70 1.401 . S
C63 O65 1.207 . D
C63 N70 1.402 . S
C66 O68 1.206 . D
C66 N72 1.402 . S
C67 O69 1.207 . D
C67 N72 1.404 . S
N71 C45 1.421 1_465 S
N72 C34 1.412 1_565 S

# Attachment 'C2.cif'

data_C2-
_database_code_depnum_ccdc_archive 'CCDC 731610'
_audit_creation_date             2009-05-01
_audit_creation_method           'Materials Studio'
_symmetry_space_group_name_H-M   P1
_symmetry_Int_Tables_number      1
_symmetry_cell_setting           triclinic
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
_cell_length_a                   17.7950
_cell_length_b                   14.0367
_cell_length_c                   5.2966
_cell_angle_alpha                77.3956
_cell_angle_beta                 60.2616
_cell_angle_gamma                57.8124
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
N1 N -0.39636 0.54112 -0.36454 0.00000 Uiso 1.00
C2 C -0.41203 0.44568 -0.33292 0.00000 Uiso 1.00
C3 C -0.44518 0.43332 -0.53621 0.00000 Uiso 1.00
N4 N -0.51724 0.39330 -0.40400 0.00000 Uiso 1.00
H5 H -0.47155 0.45703 -0.10693 0.00000 Uiso 1.00
H6 H -0.34545 0.36608 -0.33667 0.00000 Uiso 1.00
H7 H -0.37899 0.37945 -0.73261 0.00000 Uiso 1.00
H8 H -0.48119 0.51684 -0.61670 0.00000 Uiso 1.00
C9 C -0.74969 0.41246 -0.20635 0.00000 Uiso 1.00
C10 C -0.79328 0.35552 0.00974 0.00000 Uiso 1.00
C11 C -0.74835 0.28378 0.17468 0.00000 Uiso 1.00
C12 C -0.65913 0.26877 0.13199 0.00000 Uiso 1.00
C13 C -0.61534 0.32408 -0.08226 0.00000 Uiso 1.00
C14 C -0.66084 0.39606 -0.25171 0.00000 Uiso 1.00
C15 C -0.59762 0.44180 -0.46447 0.00000 Uiso 1.00
C16 C -0.63129 0.19378 0.35007 0.00000 Uiso 1.00
C17 C -0.88602 0.38542 0.01400 0.00000 Uiso 1.00
N18 N -0.60201 -0.09461 0.47272 0.00000 Uiso 1.00
C19 C -0.69834 -0.01805 0.70707 0.00000 Uiso 1.00
C20 C -0.71475 0.09807 0.75456 0.00000 Uiso 1.00
N21 N -0.70580 0.16539 0.49779 0.00000 Uiso 1.00
H22 H -0.71261 -0.05790 0.91765 0.00000 Uiso 1.00
H23 H -0.75793 -0.00269 0.66116 0.00000 Uiso 1.00
H24 H -0.66271 0.08758 0.82743 0.00000 Uiso 1.00
H25 H -0.79131 0.14310 0.93455 0.00000 Uiso 1.00
N26 N 0.10648 0.46358 -0.19707 0.00000 Uiso 1.00
C27 C 0.02346 0.50647 -0.26663 0.00000 Uiso 1.00
C28 C -0.07873 0.59627 -0.04615 0.00000 Uiso 1.00
N29 N -0.17022 0.63376 -0.06688 0.00000 Uiso 1.00
H30 H 0.02043 0.43241 -0.28690 0.00000 Uiso 1.00
H31 H 0.04341 0.54102 -0.48427 0.00000 Uiso 1.00
H32 H -0.07377 0.67200 -0.05697 0.00000 Uiso 1.00
H33 H -0.08996 0.56846 0.17378 0.00000 Uiso 1.00
C34 C -0.18006 0.57051 -0.20391 0.00000 Uiso 1.00
C35 C -0.48125 0.63981 -0.19718 0.00000 Uiso 1.00
C36 C -0.50965 0.87541 0.44231 0.00000 Uiso 1.00
C37 C 0.47839 0.32166 -0.17612 0.00000 Uiso 1.00
C38 C 0.22035 0.21572 0.41113 0.00000 Uiso 1.00
C39 C 0.18760 0.48010 -0.35520 0.00000 Uiso 1.00
C40 C 0.69254 0.51807 -0.37904 0.00000 Uiso 1.00
C41 C 0.73947 0.72050 0.12777 0.00000 Uiso 1.00
C42 C 0.40107 0.84352 0.29298 0.00000 Uiso 1.00
O43 O 0.20069 0.52922 -0.57618 0.00000 Uiso 1.00
O44 O 0.05404 0.35406 0.14925 0.00000 Uiso 1.00
O45 O 0.14968 0.20149 0.52266 0.00000 Uiso 1.00
O46 O 0.43256 0.16533 0.41972 0.00000 Uiso 1.00
O47 O 0.39539 0.50423 -0.65802 0.00000 Uiso 1.00
O48 O 0.53967 0.27580 -0.08648 0.00000 Uiso 1.00
O49 O 0.43692 0.67608 -0.17373 0.00000 Uiso 1.00
O50 O 0.77224 0.43620 -0.51048 0.00000 Uiso 1.00
O51 O 0.73401 0.77378 0.29313 0.00000 Uiso 1.00
O52 O 0.88825 0.48579 -0.35554 0.00000 Uiso 1.00
O53 O 0.32767 0.85812 0.29519 0.00000 Uiso 1.00
O54 O 0.50049 0.91667 0.59266 0.00000 Uiso 1.00
C55 C 0.50826 0.76443 0.12597 0.00000 Uiso 1.00
C56 C 0.55698 0.67872 -0.07617 0.00000 Uiso 1.00
C57 C 0.65973 0.60929 -0.19059 0.00000 Uiso 1.00
C58 C 0.71248 0.63055 -0.11303 0.00000 Uiso 1.00
C59 C 0.66383 0.71918 0.08602 0.00000 Uiso 1.00
C60 C 0.56167 0.78427 0.21028 0.00000 Uiso 1.00
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_ccdc_geom_bond_type
N1 C2 1.468 . S
N1 C35 1.402 . S
N1 C40 1.399 1_455 S
C2 C3 1.536 . S
C2 H5 1.107 . S
C2 H6 1.108 . S
C3 N4 1.468 . S
C3 H7 1.105 . S
C3 H8 1.104 . S
N4 C15 1.391 . S
N4 C37 1.391 1_455 S
C9 C10 1.390 . A
C9 C14 1.368 . A
C9 C39 1.478 1_455 S
C10 C11 1.367 . A
C10 C17 1.459 . S
C11 C12 1.387 . A
C11 C38 1.464 1_455 S
C12 C13 1.371 . A
C12 C16 1.473 . S
C13 C14 1.391 . A
C13 C37 1.468 1_455 S
C14 C15 1.464 . S
C15 O47 1.205 1_455 D
C16 N21 1.388 . S
C16 O46 1.206 1_455 D
C17 N26 1.388 1_455 S
C17 O44 1.204 1_455 D
N18 C19 1.464 . S
N18 C36 1.391 1_545 S
N18 C42 1.386 1_445 S
C19 C20 1.551 . S
C19 H22 1.104 . S
C19 H23 1.104 . S
C20 N21 1.467 . S
C20 H24 1.101 . S
C20 H25 1.105 . S
N21 C38 1.380 1_455 S
N26 C27 1.475 . S
N26 C17 1.388 1_655 S
N26 C39 1.383 . S
C27 C28 1.534 . S
C27 H30 1.100 . S
C27 H31 1.106 . S
C28 N29 1.476 . S
C28 H32 1.100 . S
C28 H33 1.097 . S
N29 C34 1.385 . S
N29 C41 1.396 1_455 S
C34 O52 1.202 1_455 D
C34 C58 1.465 1_455 S
C35 O49 1.206 1_455 D
C35 C56 1.467 1_455 S
C36 N18 1.391 1_565 S
C36 O54 1.207 1_455 D
C36 C60 1.472 1_455 S
C37 C13 1.468 1_655 S
C37 N4 1.391 1_655 S
C37 O48 1.209 . D
C38 C11 1.464 1_655 S
C38 N21 1.380 1_655 S
C38 O45 1.204 . D
C39 C9 1.478 1_655 S
C39 O43 1.203 . D
C40 N1 1.399 1_655 S
C40 O50 1.204 . D
C40 C57 1.470 . S
C41 N29 1.396 1_655 S
C41 O51 1.208 . D
C41 C59 1.478 . S
C42 N18 1.386 1_665 S
C42 O53 1.204 . D
C42 C55 1.467 . S
O44 C17 1.204 1_655 D
O46 C16 1.206 1_655 D
O47 C15 1.205 1_655 D
O49 C35 1.206 1_655 D
O52 C34 1.202 1_655 D
O54 C36 1.207 1_655 D
C55 C56 1.369 . A
C55 C60 1.392 . A
C56 C57 1.386 . A
C56 C35 1.467 1_655 S
C57 C58 1.369 . A
C58 C59 1.389 . A
C58 C34 1.465 1_655 S
C59 C60 1.371 . A
C60 C36 1.472 1_655 S

# Attachment 'C3.cif'

data_C3-
_database_code_depnum_ccdc_archive 'CCDC 731611'
_audit_creation_date             2009-05-01
_audit_creation_method           'Materials Studio'
_symmetry_space_group_name_H-M   P1
_symmetry_Int_Tables_number      1
_symmetry_cell_setting           triclinic
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
_cell_length_a                   10.8357
_cell_length_b                   10.8356
_cell_length_c                   6.8906
_cell_angle_alpha                90.0038
_cell_angle_beta                 141.8286
_cell_angle_gamma                59.9999
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
N1 N -0.39254 -0.39921 0.23145 0.00000 Uiso 1.00
C2 C -0.66092 -0.47174 0.28908 0.00000 Uiso 1.00
C3 C -0.53446 -0.47174 0.28908 0.00000 Uiso 1.00
C4 C -0.40744 -0.59875 0.28909 0.00000 Uiso 1.00
C5 C -0.40743 -0.72521 0.28910 0.00000 Uiso 1.00
C6 C -0.53445 -0.72521 0.28909 0.00000 Uiso 1.00
C7 C -0.66091 -0.59875 0.28908 0.00000 Uiso 1.00
C8 C -0.52027 -0.86546 0.26594 0.00000 Uiso 1.00
C9 C -0.30451 -0.56143 0.26594 0.00000 Uiso 1.00
C10 C -0.82431 -0.34567 0.26592 0.00000 Uiso 1.00
N11 N -0.39254 -0.93966 0.23144 0.00000 Uiso 1.00
N12 N -0.93299 -0.39921 0.23146 0.00000 Uiso 1.00
C13 C -0.34114 -0.08119 0.19271 0.00000 Uiso 1.00
C14 C -0.41712 -0.15715 0.18088 0.00000 Uiso 1.00
C15 C -0.34113 -0.30908 0.19272 0.00000 Uiso 1.00
C16 C -0.20099 -0.37325 0.18095 0.00000 Uiso 1.00
C17 C -0.11324 -0.30909 0.19273 0.00000 Uiso 1.00
C18 C -0.20102 -0.15715 0.18090 0.00000 Uiso 1.00
H19 H -0.55056 -0.09042 0.15309 0.00000 Uiso 1.00
H20 H -0.16198 -0.47895 0.15327 0.00000 Uiso 1.00
H21 H -0.16205 -0.09045 0.15316 0.00000 Uiso 1.00
C22 C 0.17570 0.43857 0.26594 0.00000 Uiso 1.00
C23 C 0.47973 0.65433 0.26595 0.00000 Uiso 1.00
C24 C 0.69550 0.13454 0.26596 0.00000 Uiso 1.00
O25 O 0.13773 0.77849 0.27194 0.00000 Uiso 1.00
O26 O 0.13775 0.35237 0.27196 0.00000 Uiso 1.00
O27 O 0.39957 0.09056 0.27198 0.00000 Uiso 1.00
O28 O 0.82567 0.09056 0.27199 0.00000 Uiso 1.00
O29 O 0.39958 0.77847 0.27200 0.00000 Uiso 1.00
O30 O 0.82564 0.35238 0.27194 0.00000 Uiso 1.00
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_ccdc_geom_bond_type
N1 C9 1.422 . S
N1 C15 1.454 . S
N1 C23 1.422 1_445 S
C2 C3 1.370 . A
C2 C7 1.376 . A
C2 C10 1.471 . S
C3 C4 1.376 . A
C3 C23 1.471 1_445 S
C4 C5 1.370 . A
C4 C9 1.471 . S
C5 C6 1.376 . A
C5 C24 1.471 1_445 S
C6 C7 1.370 . A
C6 C8 1.471 . S
C7 C22 1.471 1_445 S
C8 N11 1.422 . S
C8 O27 1.206 1_445 D
C9 O30 1.206 1_445 D
C10 N12 1.422 . S
C10 O25 1.206 1_445 D
N11 C13 1.454 1_545 S
N11 C24 1.422 1_445 S
N12 C17 1.454 1_455 S
N12 C22 1.422 1_445 S
C13 C14 1.391 . A
C13 C18 1.391 . A
C13 N11 1.454 1_565 S
C14 C15 1.391 . A
C14 H19 1.081 . S
C15 C16 1.391 . A
C16 C17 1.391 . A
C16 H20 1.081 . S
C17 C18 1.391 . A
C17 N12 1.454 1_655 S
C18 H21 1.081 . S
C22 N12 1.422 1_665 S
C22 C7 1.471 1_665 S
C22 O26 1.206 . D
C23 N1 1.422 1_665 S
C23 C3 1.471 1_665 S
C23 O29 1.206 . D
C24 N11 1.422 1_665 S
C24 C5 1.471 1_665 S
C24 O28 1.206 . D
O25 C10 1.206 1_665 D
O27 C8 1.206 1_665 D
O30 C9 1.206 1_665 D

# Attachment 'C4.cif'

data_C4-
_database_code_depnum_ccdc_archive 'CCDC 731612'
_audit_creation_date             2009-05-01
_audit_creation_method           'Materials Studio'
_symmetry_space_group_name_H-M   P1
_symmetry_Int_Tables_number      1
_symmetry_cell_setting           triclinic
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
_cell_length_a                   21.2902
_cell_length_b                   21.2902
_cell_length_c                   21.2902
_cell_angle_alpha                89.9999
_cell_angle_beta                 90.0000
_cell_angle_gamma                89.9998
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
C1 C 1.21490 0.81032 -0.39706 0.00000 Uiso 1.00
C2 C 1.30454 0.86743 -0.36783 0.00000 Uiso 1.00
O3 O 1.16962 0.79638 -0.42805 0.00000 Uiso 1.00
O4 O 1.34524 0.90657 -0.37189 0.00000 Uiso 1.00
C5 C 1.30454 0.86743 -0.67839 0.00000 Uiso 1.00
C6 C 1.21489 0.81032 -0.64916 0.00000 Uiso 1.00
O7 O 1.34523 0.90657 -0.67433 0.00000 Uiso 1.00
O8 O 1.16962 0.79638 -0.61816 0.00000 Uiso 1.00
C9 C 1.24985 1.16214 -0.58000 0.00000 Uiso 1.00
C10 C 1.25316 1.19233 -0.52311 0.00000 Uiso 1.00
C11 C 1.24985 1.16214 -0.46622 0.00000 Uiso 1.00
C12 C 1.24232 1.09582 -0.46585 0.00000 Uiso 1.00
C13 C 1.24159 1.06205 -0.52311 0.00000 Uiso 1.00
C14 C 1.24232 1.09581 -0.58036 0.00000 Uiso 1.00
C15 C 1.23636 1.06142 -0.40911 0.00000 Uiso 1.00
C16 C 1.23636 0.99730 -0.40911 0.00000 Uiso 1.00
C17 C 1.24232 0.96290 -0.46585 0.00000 Uiso 1.00
C18 C 1.24159 0.99666 -0.52311 0.00000 Uiso 1.00
C19 C 1.24232 0.96290 -0.58036 0.00000 Uiso 1.00
C20 C 1.23636 0.99729 -0.63710 0.00000 Uiso 1.00
C21 C 1.23636 1.06142 -0.63710 0.00000 Uiso 1.00
C22 C 1.24985 0.89657 -0.46622 0.00000 Uiso 1.00
C23 C 1.25315 0.86639 -0.52311 0.00000 Uiso 1.00
C24 C 1.24985 0.89657 -0.58000 0.00000 Uiso 1.00
H25 H 1.23473 0.97314 -0.36351 0.00000 Uiso 1.00
H26 H 1.23473 1.08557 -0.68270 0.00000 Uiso 1.00
N27 N 1.25475 0.86094 -0.41040 0.00000 Uiso 1.00
N28 N 1.25475 1.19778 -0.63581 0.00000 Uiso 1.00
N29 N 1.25475 0.86094 -0.63581 0.00000 Uiso 1.00
N30 N 1.25475 1.19778 -0.41040 0.00000 Uiso 1.00
H31 H 1.25875 1.24374 -0.52311 0.00000 Uiso 1.00
H32 H 1.23473 1.08557 -0.36352 0.00000 Uiso 1.00
H33 H 1.23473 0.97314 -0.68270 0.00000 Uiso 1.00
H34 H 1.25875 0.81497 -0.52311 0.00000 Uiso 1.00
C35 C 1.30454 1.19128 -0.67838 0.00000 Uiso 1.00
C36 C 1.21490 1.24840 -0.64916 0.00000 Uiso 1.00
O37 O 1.34523 1.15214 -0.67433 0.00000 Uiso 1.00
O38 O 1.16962 1.26233 -0.61816 0.00000 Uiso 1.00
C39 C 1.21490 1.24839 -0.39706 0.00000 Uiso 1.00
C40 C 1.30454 1.19128 -0.36783 0.00000 Uiso 1.00
O41 O 1.16962 1.26233 -0.42805 0.00000 Uiso 1.00
O42 O 1.34524 1.15214 -0.37189 0.00000 Uiso 1.00
C43 C 1.80798 0.81032 -0.39706 0.00000 Uiso 1.00
C44 C 1.71834 0.86743 -0.36783 0.00000 Uiso 1.00
O45 O 1.85326 0.79638 -0.42805 0.00000 Uiso 1.00
O46 O 1.67765 0.90657 -0.37189 0.00000 Uiso 1.00
C47 C 1.71834 0.86743 -0.67838 0.00000 Uiso 1.00
C48 C 1.80798 0.81032 -0.64916 0.00000 Uiso 1.00
O49 O 1.67765 0.90657 -0.67433 0.00000 Uiso 1.00
O50 O 1.85326 0.79638 -0.61816 0.00000 Uiso 1.00
C51 C 1.77303 1.16215 -0.58000 0.00000 Uiso 1.00
C52 C 1.76973 1.19233 -0.52311 0.00000 Uiso 1.00
C53 C 1.77303 1.16214 -0.46621 0.00000 Uiso 1.00
C54 C 1.78056 1.09581 -0.46585 0.00000 Uiso 1.00
C55 C 1.78129 1.06205 -0.52310 0.00000 Uiso 1.00
C56 C 1.78056 1.09582 -0.58036 0.00000 Uiso 1.00
C57 C 1.78652 1.06142 -0.40911 0.00000 Uiso 1.00
C58 C 1.78652 0.99729 -0.40911 0.00000 Uiso 1.00
C59 C 1.78056 0.96290 -0.46585 0.00000 Uiso 1.00
C60 C 1.78129 0.99667 -0.52310 0.00000 Uiso 1.00
C61 C 1.78056 0.96290 -0.58037 0.00000 Uiso 1.00
C62 C 1.78652 0.99730 -0.63710 0.00000 Uiso 1.00
C63 C 1.78652 1.06142 -0.63710 0.00000 Uiso 1.00
C64 C 1.77303 0.89657 -0.46622 0.00000 Uiso 1.00
C65 C 1.76973 0.86639 -0.52311 0.00000 Uiso 1.00
C66 C 1.77303 0.89657 -0.58000 0.00000 Uiso 1.00
H67 H 1.78815 0.97314 -0.36351 0.00000 Uiso 1.00
H68 H 1.78815 1.08558 -0.68270 0.00000 Uiso 1.00
N69 N 1.76813 0.86094 -0.41040 0.00000 Uiso 1.00
N70 N 1.76813 1.19778 -0.63581 0.00000 Uiso 1.00
N71 N 1.76814 0.86094 -0.63581 0.00000 Uiso 1.00
N72 N 1.76813 1.19778 -0.41040 0.00000 Uiso 1.00
H73 H 1.76413 1.24374 -0.52311 0.00000 Uiso 1.00
H74 H 1.78815 1.08557 -0.36351 0.00000 Uiso 1.00
H75 H 1.78815 0.97315 -0.68270 0.00000 Uiso 1.00
H76 H 1.76413 0.81497 -0.52311 0.00000 Uiso 1.00
C77 C 1.80798 1.24840 -0.64916 0.00000 Uiso 1.00
C78 C 1.71834 1.19129 -0.67838 0.00000 Uiso 1.00
O79 O 1.85326 1.26234 -0.61816 0.00000 Uiso 1.00
O80 O 1.67764 1.15215 -0.67433 0.00000 Uiso 1.00
C81 C 1.80799 1.24840 -0.39705 0.00000 Uiso 1.00
C82 C 1.71834 1.19129 -0.36783 0.00000 Uiso 1.00
O83 O 1.85326 1.26234 -0.42805 0.00000 Uiso 1.00
O84 O 1.67765 1.15215 -0.37189 0.00000 Uiso 1.00
C85 C 0.66672 1.73626 1.13882 0.00000 Uiso 1.00
C86 C 0.63749 1.82590 1.19594 0.00000 Uiso 1.00
O87 O 0.66266 1.69556 1.09969 0.00000 Uiso 1.00
O88 O 0.60650 1.87118 1.20987 0.00000 Uiso 1.00
C89 C 0.38539 1.82590 1.19593 0.00000 Uiso 1.00
C90 C 0.35616 1.73626 1.13882 0.00000 Uiso 1.00
O91 O 0.41638 1.87118 1.20987 0.00000 Uiso 1.00
O92 O 0.36022 1.69556 1.09968 0.00000 Uiso 1.00
C93 C 0.45455 1.79094 0.84410 0.00000 Uiso 1.00
C94 C 0.51144 1.78764 0.81393 0.00000 Uiso 1.00
C95 C 0.56833 1.79094 0.84411 0.00000 Uiso 1.00
C96 C 0.56870 1.79848 0.91044 0.00000 Uiso 1.00
C97 C 0.51145 1.79920 0.94420 0.00000 Uiso 1.00
C98 C 0.45418 1.79848 0.91044 0.00000 Uiso 1.00
C99 C 0.62543 1.80443 0.94483 0.00000 Uiso 1.00
C100 C 0.62543 1.80444 1.00896 0.00000 Uiso 1.00
C101 C 0.56870 1.79848 1.04336 0.00000 Uiso 1.00
C102 C 0.51145 1.79920 1.00959 0.00000 Uiso 1.00
C103 C 0.45418 1.79848 1.04335 0.00000 Uiso 1.00
C104 C 0.39744 1.80444 1.00895 0.00000 Uiso 1.00
C105 C 0.39744 1.80444 0.94483 0.00000 Uiso 1.00
C106 C 0.56833 1.79094 1.10967 0.00000 Uiso 1.00
C107 C 0.51144 1.78764 1.13987 0.00000 Uiso 1.00
C108 C 0.45455 1.79094 1.10968 0.00000 Uiso 1.00
H109 H 0.67103 1.80606 1.03311 0.00000 Uiso 1.00
H110 H 0.35185 1.80607 0.92068 0.00000 Uiso 1.00
N111 N 0.62414 1.78605 1.14531 0.00000 Uiso 1.00
N112 N 0.39873 1.78605 0.80847 0.00000 Uiso 1.00
N113 N 0.39873 1.78605 1.14532 0.00000 Uiso 1.00
N114 N 0.62415 1.78605 0.80847 0.00000 Uiso 1.00
H115 H 0.51144 1.78205 0.76251 0.00000 Uiso 1.00
H116 H 0.67104 1.80606 0.92068 0.00000 Uiso 1.00
H117 H 0.35185 1.80607 1.03311 0.00000 Uiso 1.00
H118 H 0.51144 1.78205 1.19128 0.00000 Uiso 1.00
C119 C 0.35616 1.73626 0.81497 0.00000 Uiso 1.00
C120 C 0.38539 1.82590 0.75786 0.00000 Uiso 1.00
O121 O 0.36022 1.69556 0.85411 0.00000 Uiso 1.00
O122 O 0.41638 1.87118 0.74392 0.00000 Uiso 1.00
C123 C 0.66672 1.73626 0.81496 0.00000 Uiso 1.00
C124 C 0.63749 1.82590 0.75785 0.00000 Uiso 1.00
O125 O 0.66266 1.69556 0.85410 0.00000 Uiso 1.00
O126 O 0.60650 1.87118 0.74392 0.00000 Uiso 1.00
C127 C 0.63749 1.23282 1.19593 0.00000 Uiso 1.00
C128 C 0.66672 1.32246 1.13882 0.00000 Uiso 1.00
O129 O 0.60650 1.18754 1.20987 0.00000 Uiso 1.00
O130 O 0.66266 1.36315 1.09968 0.00000 Uiso 1.00
C131 C 0.35616 1.32246 1.13882 0.00000 Uiso 1.00
C132 C 0.38539 1.23281 1.19594 0.00000 Uiso 1.00
O133 O 0.36022 1.36315 1.09969 0.00000 Uiso 1.00
O134 O 0.41638 1.18754 1.20987 0.00000 Uiso 1.00
C135 C 0.45455 1.26777 0.84411 0.00000 Uiso 1.00
C136 C 0.51144 1.27107 0.81392 0.00000 Uiso 1.00
C137 C 0.56833 1.26777 0.84410 0.00000 Uiso 1.00
C138 C 0.56870 1.26023 0.91044 0.00000 Uiso 1.00
C139 C 0.51143 1.25951 0.94420 0.00000 Uiso 1.00
C140 C 0.45418 1.26024 0.91043 0.00000 Uiso 1.00
C141 C 0.62544 1.25427 0.94483 0.00000 Uiso 1.00
C142 C 0.62544 1.25427 1.00895 0.00000 Uiso 1.00
C143 C 0.56870 1.26023 1.04335 0.00000 Uiso 1.00
C144 C 0.51143 1.25951 1.00959 0.00000 Uiso 1.00
C145 C 0.45418 1.26024 1.04335 0.00000 Uiso 1.00
C146 C 0.39745 1.25428 1.00896 0.00000 Uiso 1.00
C147 C 0.39745 1.25428 0.94483 0.00000 Uiso 1.00
C148 C 0.56833 1.26777 1.10969 0.00000 Uiso 1.00
C149 C 0.51144 1.27107 1.13986 0.00000 Uiso 1.00
C150 C 0.45455 1.26777 1.10968 0.00000 Uiso 1.00
H151 H 0.67103 1.25264 1.03311 0.00000 Uiso 1.00
H152 H 0.35185 1.25265 0.92068 0.00000 Uiso 1.00
N153 N 0.62415 1.27266 1.14531 0.00000 Uiso 1.00
N154 N 0.39874 1.27267 0.80847 0.00000 Uiso 1.00
N155 N 0.39874 1.27267 1.14531 0.00000 Uiso 1.00
N156 N 0.62415 1.27266 0.80847 0.00000 Uiso 1.00
H157 H 0.51144 1.27666 0.76251 0.00000 Uiso 1.00
H158 H 0.67103 1.25264 0.92068 0.00000 Uiso 1.00
H159 H 0.35184 1.25265 1.03311 0.00000 Uiso 1.00
H160 H 0.51144 1.27666 1.19128 0.00000 Uiso 1.00
C161 C 0.38539 1.23281 0.75785 0.00000 Uiso 1.00
C162 C 0.35616 1.32246 0.81496 0.00000 Uiso 1.00
O163 O 0.41638 1.18754 0.74392 0.00000 Uiso 1.00
O164 O 0.36022 1.36316 0.85410 0.00000 Uiso 1.00
C165 C 0.63749 1.23282 0.75786 0.00000 Uiso 1.00
C166 C 0.66672 1.32246 0.81497 0.00000 Uiso 1.00
O167 O 0.60650 1.18754 0.74391 0.00000 Uiso 1.00
O168 O 0.66266 1.36315 0.85410 0.00000 Uiso 1.00
C169 C 0.17337 0.68464 0.68380 0.00000 Uiso 1.00
C170 C 0.23048 0.65541 0.77344 0.00000 Uiso 1.00
O171 O 0.13423 0.68058 0.64310 0.00000 Uiso 1.00
O172 O 0.24441 0.62442 0.81872 0.00000 Uiso 1.00
C173 C 0.23048 0.40331 0.77344 0.00000 Uiso 1.00
C174 C 0.17337 0.37408 0.68379 0.00000 Uiso 1.00
O175 O 0.24442 0.43430 0.81871 0.00000 Uiso 1.00
O176 O 0.13423 0.37814 0.64310 0.00000 Uiso 1.00
C177 C -0.12135 0.47247 0.73848 0.00000 Uiso 1.00
C178 C -0.15153 0.52936 0.73518 0.00000 Uiso 1.00
C179 C -0.12135 0.58625 0.73848 0.00000 Uiso 1.00
C180 C -0.05502 0.58662 0.74602 0.00000 Uiso 1.00
C181 C -0.02125 0.52936 0.74674 0.00000 Uiso 1.00
C182 C -0.05502 0.47210 0.74602 0.00000 Uiso 1.00
C183 C -0.02062 0.64335 0.75197 0.00000 Uiso 1.00
C184 C 0.04350 0.64335 0.75198 0.00000 Uiso 1.00
C185 C 0.07790 0.58662 0.74602 0.00000 Uiso 1.00
C186 C 0.04413 0.52936 0.74674 0.00000 Uiso 1.00
C187 C 0.07790 0.47210 0.74602 0.00000 Uiso 1.00
C188 C 0.04350 0.41536 0.75198 0.00000 Uiso 1.00
C189 C -0.02062 0.41536 0.75198 0.00000 Uiso 1.00
C190 C 0.14422 0.58625 0.73848 0.00000 Uiso 1.00
C191 C 0.17441 0.52936 0.73518 0.00000 Uiso 1.00
C192 C 0.14422 0.47247 0.73848 0.00000 Uiso 1.00
H193 H 0.06765 0.68895 0.75361 0.00000 Uiso 1.00
H194 H -0.04477 0.36977 0.75361 0.00000 Uiso 1.00
N195 N 0.17986 0.64206 0.73359 0.00000 Uiso 1.00
N196 N -0.15698 0.41665 0.73359 0.00000 Uiso 1.00
N197 N 0.17986 0.41665 0.73358 0.00000 Uiso 1.00
N198 N -0.15698 0.64207 0.73358 0.00000 Uiso 1.00
H199 H -0.20295 0.52936 0.72959 0.00000 Uiso 1.00
H200 H -0.04478 0.68895 0.75360 0.00000 Uiso 1.00
H201 H 0.06766 0.36977 0.75361 0.00000 Uiso 1.00
H202 H 0.22582 0.52936 0.72959 0.00000 Uiso 1.00
C203 C -0.15049 0.37408 0.68380 0.00000 Uiso 1.00
C204 C -0.20760 0.40331 0.77344 0.00000 Uiso 1.00
O205 O -0.11135 0.37814 0.64310 0.00000 Uiso 1.00
O206 O -0.22154 0.43430 0.81872 0.00000 Uiso 1.00
C207 C -0.15049 0.68464 0.68379 0.00000 Uiso 1.00
C208 C -0.20760 0.65541 0.77344 0.00000 Uiso 1.00
O209 O -0.11135 0.68058 0.64310 0.00000 Uiso 1.00
O210 O -0.22154 0.62442 0.81871 0.00000 Uiso 1.00
C211 C 0.23048 0.65541 0.18035 0.00000 Uiso 1.00
C212 C 0.17337 0.68464 0.26999 0.00000 Uiso 1.00
O213 O 0.24442 0.62442 0.13507 0.00000 Uiso 1.00
O214 O 0.13423 0.68058 0.31069 0.00000 Uiso 1.00
C215 C 0.17337 0.37408 0.26999 0.00000 Uiso 1.00
C216 C 0.23048 0.40331 0.18035 0.00000 Uiso 1.00
O217 O 0.13423 0.37814 0.31069 0.00000 Uiso 1.00
O218 O 0.24442 0.43430 0.13507 0.00000 Uiso 1.00
C219 C -0.12134 0.47247 0.21531 0.00000 Uiso 1.00
C220 C -0.15153 0.52936 0.21861 0.00000 Uiso 1.00
C221 C -0.12134 0.58625 0.21531 0.00000 Uiso 1.00
C222 C -0.05502 0.58661 0.20777 0.00000 Uiso 1.00
C223 C -0.02125 0.52936 0.20705 0.00000 Uiso 1.00
C224 C -0.05502 0.47210 0.20777 0.00000 Uiso 1.00
C225 C -0.02062 0.64335 0.20181 0.00000 Uiso 1.00
C226 C 0.04350 0.64335 0.20181 0.00000 Uiso 1.00
C227 C 0.07790 0.58661 0.20777 0.00000 Uiso 1.00
C228 C 0.04413 0.52936 0.20705 0.00000 Uiso 1.00
C229 C 0.07790 0.47210 0.20777 0.00000 Uiso 1.00
C230 C 0.04350 0.41537 0.20181 0.00000 Uiso 1.00
C231 C -0.02062 0.41536 0.20181 0.00000 Uiso 1.00
C232 C 0.14423 0.58625 0.21531 0.00000 Uiso 1.00
C233 C 0.17441 0.52936 0.21861 0.00000 Uiso 1.00
C234 C 0.14423 0.47247 0.21531 0.00000 Uiso 1.00
H235 H 0.06766 0.68895 0.20018 0.00000 Uiso 1.00
H236 H -0.04477 0.36977 0.20018 0.00000 Uiso 1.00
N237 N 0.17986 0.64206 0.22020 0.00000 Uiso 1.00
N238 N -0.15698 0.41665 0.22020 0.00000 Uiso 1.00
N239 N 0.17986 0.41665 0.22020 0.00000 Uiso 1.00
N240 N -0.15698 0.64206 0.22020 0.00000 Uiso 1.00
H241 H -0.20294 0.52936 0.22420 0.00000 Uiso 1.00
H242 H -0.04477 0.68895 0.20018 0.00000 Uiso 1.00
H243 H 0.06766 0.36976 0.20018 0.00000 Uiso 1.00
H244 H 0.22583 0.52936 0.22420 0.00000 Uiso 1.00
C245 C -0.15049 0.37408 0.26999 0.00000 Uiso 1.00
C246 C -0.20760 0.40331 0.18035 0.00000 Uiso 1.00
O247 O -0.11135 0.37814 0.31069 0.00000 Uiso 1.00
O248 O -0.22153 0.43430 0.13507 0.00000 Uiso 1.00
C249 C -0.20760 0.65541 0.18035 0.00000 Uiso 1.00
C250 C -0.15049 0.68464 0.26999 0.00000 Uiso 1.00
O251 O -0.22154 0.62442 0.13507 0.00000 Uiso 1.00
O252 O -0.11135 0.68058 0.31069 0.00000 Uiso 1.00
C253 C 0.25883 0.34640 0.20759 0.00000 Uiso 1.00
C254 C 0.22458 0.32864 0.26005 0.00000 Uiso 1.00
C255 C 0.31072 0.31251 0.19004 0.00000 Uiso 1.00
C256 C 0.32848 0.26006 0.22429 0.00000 Uiso 1.00
C257 C 0.29459 0.24250 0.27617 0.00000 Uiso 1.00
C258 C 0.24214 0.27675 0.29393 0.00000 Uiso 1.00
C259 C 0.31072 0.74621 0.19004 0.00000 Uiso 1.00
C260 C 0.32848 0.79866 0.22429 0.00000 Uiso 1.00
C261 C 0.25883 0.71232 0.20759 0.00000 Uiso 1.00
C262 C 0.22458 0.73008 0.26004 0.00000 Uiso 1.00
C263 C 0.29459 0.81622 0.27618 0.00000 Uiso 1.00
C264 C 0.24214 0.78197 0.29393 0.00000 Uiso 1.00
C265 C 0.24214 0.78196 0.65985 0.00000 Uiso 1.00
C266 C 0.29459 0.81621 0.67761 0.00000 Uiso 1.00
C267 C 0.32848 0.79866 0.72950 0.00000 Uiso 1.00
C268 C 0.31072 0.74621 0.76375 0.00000 Uiso 1.00
C269 C 0.22458 0.73007 0.69374 0.00000 Uiso 1.00
C270 C 0.25883 0.71232 0.74620 0.00000 Uiso 1.00
C271 C 0.22458 0.32864 0.69374 0.00000 Uiso 1.00
C272 C 0.25883 0.34640 0.74619 0.00000 Uiso 1.00
C273 C 0.31072 0.31251 0.76375 0.00000 Uiso 1.00
C274 C 0.32848 0.26006 0.72950 0.00000 Uiso 1.00
C275 C 0.24214 0.27675 0.65985 0.00000 Uiso 1.00
C276 C 0.29459 0.24250 0.67761 0.00000 Uiso 1.00
C277 C 0.71216 0.31251 0.76375 0.00000 Uiso 1.00
C278 C 0.69440 0.26006 0.72950 0.00000 Uiso 1.00
C279 C 0.76405 0.34640 0.74619 0.00000 Uiso 1.00
C280 C 0.79830 0.32864 0.69374 0.00000 Uiso 1.00
C281 C 0.72829 0.24250 0.67761 0.00000 Uiso 1.00
C282 C 0.78074 0.27675 0.65985 0.00000 Uiso 1.00
C283 C 0.71216 0.31251 0.19004 0.00000 Uiso 1.00
C284 C 0.69440 0.26006 0.22429 0.00000 Uiso 1.00
C285 C 0.78074 0.27675 0.29394 0.00000 Uiso 1.00
C286 C 0.72829 0.24250 0.27618 0.00000 Uiso 1.00
C287 C 0.79830 0.32864 0.26004 0.00000 Uiso 1.00
C288 C 0.76405 0.34640 0.20759 0.00000 Uiso 1.00
C289 C 0.78074 0.78197 0.29394 0.00000 Uiso 1.00
C290 C 0.72829 0.81622 0.27617 0.00000 Uiso 1.00
C291 C 0.69440 0.79866 0.22429 0.00000 Uiso 1.00
C292 C 0.71216 0.74621 0.19004 0.00000 Uiso 1.00
C293 C 0.79830 0.73008 0.26005 0.00000 Uiso 1.00
C294 C 0.76405 0.71232 0.20760 0.00000 Uiso 1.00
C295 C 0.76405 0.71232 0.74619 0.00000 Uiso 1.00
C296 C 0.79830 0.73008 0.69374 0.00000 Uiso 1.00
C297 C 0.72829 0.81622 0.67761 0.00000 Uiso 1.00
C298 C 0.78074 0.78197 0.65985 0.00000 Uiso 1.00
C299 C 0.69440 0.79866 0.72950 0.00000 Uiso 1.00
C300 C 0.71216 0.74621 0.76375 0.00000 Uiso 1.00
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_ccdc_geom_bond_type
C1 O3 1.205 . D
C1 N27 1.401 . S
C1 C265 1.473 1_654 S
C2 O4 1.205 . D
C2 N27 1.402 . S
C2 C266 1.473 1_654 S
C5 O7 1.205 . D
C5 N29 1.402 . S
C5 C263 1.473 1_654 S
C6 O8 1.205 . D
C6 N29 1.401 . S
C6 C264 1.473 1_654 S
C9 C10 1.373 . A
C9 C14 1.421 . A
C9 N28 1.414 . S
C10 C11 1.373 . A
C10 H31 1.101 . S
C11 C12 1.421 . A
C11 N30 1.414 . S
C12 C13 1.415 . A
C12 C15 1.418 . A
C13 C14 1.415 . A
C13 C18 1.392 . A
C14 C21 1.418 . A
C15 C16 1.365 . A
C15 H32 1.099 . S
C16 C17 1.418 . A
C16 H25 1.099 . S
C17 C18 1.415 . A
C17 C22 1.421 . A
C18 C19 1.415 . A
C19 C20 1.418 . A
C19 C24 1.421 . A
C20 C21 1.365 . A
C20 H33 1.099 . S
C21 H26 1.099 . S
C22 C23 1.373 . A
C22 N27 1.414 . S
C23 C24 1.373 . A
C23 H34 1.101 . S
C24 N29 1.414 . S
N28 C36 1.401 . S
N28 C35 1.402 . S
N30 C39 1.401 . S
N30 C40 1.402 . S
C35 O37 1.205 . D
C35 C257 1.473 1_664 S
C36 O38 1.205 . D
C36 C258 1.473 1_664 S
C39 O41 1.205 . D
C39 C275 1.473 1_664 S
C40 O42 1.205 . D
C40 C276 1.473 1_664 S
C43 O45 1.205 . D
C43 N69 1.401 . S
C43 C298 1.473 1_654 S
C44 O46 1.205 . D
C44 N69 1.402 . S
C44 C297 1.473 1_654 S
C47 O49 1.205 . D
C47 N71 1.402 . S
C47 C290 1.473 1_654 S
C48 O50 1.205 . D
C48 N71 1.401 . S
C48 C289 1.473 1_654 S
C51 C52 1.373 . A
C51 C56 1.421 . A
C51 N70 1.414 . S
C52 C53 1.373 . A
C52 H73 1.101 . S
C53 C54 1.421 . A
C53 N72 1.414 . S
C54 C55 1.415 . A
C54 C57 1.418 . A
C55 C56 1.415 . A
C55 C60 1.392 . A
C56 C63 1.418 . A
C57 C58 1.365 . A
C57 H74 1.099 . S
C58 C59 1.418 . A
C58 H67 1.099 . S
C59 C60 1.415 . A
C59 C64 1.421 . A
C60 C61 1.415 . A
C61 C62 1.418 . A
C61 C66 1.421 . A
C62 C63 1.365 . A
C62 H75 1.099 . S
C63 H68 1.099 . S
C64 C65 1.373 . A
C64 N69 1.414 . S
C65 C66 1.373 . A
C65 H76 1.101 . S
C66 N71 1.414 . S
N70 C78 1.402 . S
N70 C77 1.401 . S
N72 C81 1.401 . S
N72 C82 1.402 . S
C77 O79 1.205 . D
C77 C285 1.473 1_664 S
C78 O80 1.205 . D
C78 C286 1.473 1_664 S
C81 O83 1.205 . D
C81 C282 1.473 1_664 S
C82 O84 1.205 . D
C82 C281 1.473 1_664 S
C85 O87 1.205 . D
C85 N111 1.402 . S
C85 C292 1.473 1_566 S
C86 O88 1.205 . D
C86 N111 1.401 . S
C86 C291 1.473 1_566 S
C89 O91 1.205 . D
C89 N113 1.401 . S
C89 C260 1.473 1_566 S
C90 O92 1.205 . D
C90 N113 1.402 . S
C90 C259 1.473 1_566 S
C93 C94 1.373 . A
C93 C98 1.421 . A
C93 N112 1.414 . S
C94 C95 1.373 . A
C94 H115 1.101 . S
C95 C96 1.421 . A
C95 N114 1.414 . S
C96 C97 1.415 . A
C96 C99 1.418 . A
C97 C98 1.415 . A
C97 C102 1.392 . A
C98 C105 1.418 . A
C99 C100 1.365 . A
C99 H116 1.099 . S
C100 C101 1.418 . A
C100 H109 1.099 . S
C101 C102 1.415 . A
C101 C106 1.421 . A
C102 C103 1.415 . A
C103 C104 1.418 . A
C103 C108 1.421 . A
C104 C105 1.365 . A
C104 H117 1.099 . S
C105 H110 1.099 . S
C106 C107 1.373 . A
C106 N111 1.414 . S
C107 C108 1.373 . A
C107 H118 1.101 . S
C108 N113 1.414 . S
N112 C120 1.401 . S
N112 C119 1.402 . S
N114 C123 1.402 . S
N114 C124 1.401 . S
C119 O121 1.205 . D
C119 C268 1.473 1_565 S
C120 O122 1.205 . D
C120 C267 1.473 1_565 S
C123 O125 1.205 . D
C123 C300 1.473 1_565 S
C124 O126 1.205 . D
C124 C299 1.473 1_565 S
C127 O129 1.205 . D
C127 N153 1.401 . S
C127 C284 1.473 1_566 S
C128 O130 1.205 . D
C128 N153 1.402 . S
C128 C283 1.473 1_566 S
C131 O133 1.205 . D
C131 N155 1.402 . S
C131 C255 1.473 1_566 S
C132 O134 1.205 . D
C132 N155 1.401 . S
C132 C256 1.473 1_566 S
C135 C136 1.373 . A
C135 C140 1.421 . A
C135 N154 1.414 . S
C136 C137 1.373 . A
C136 H157 1.101 . S
C137 C138 1.421 . A
C137 N156 1.414 . S
C138 C139 1.415 . A
C138 C141 1.418 . A
C139 C140 1.415 . A
C139 C144 1.392 . A
C140 C147 1.418 . A
C141 C142 1.365 . A
C141 H158 1.099 . S
C142 C143 1.418 . A
C142 H151 1.099 . S
C143 C144 1.415 . A
C143 C148 1.421 . A
C144 C145 1.415 . A
C145 C146 1.418 . A
C145 C150 1.421 . A
C146 C147 1.365 . A
C146 H159 1.099 . S
C147 H152 1.099 . S
C148 C149 1.373 . A
C148 N153 1.414 . S
C149 C150 1.373 . A
C149 H160 1.101 . S
C150 N155 1.414 . S
N154 C162 1.402 . S
N154 C161 1.401 . S
N156 C165 1.401 . S
N156 C166 1.402 . S
C161 O163 1.205 . D
C161 C274 1.473 1_565 S
C162 O164 1.205 . D
C162 C273 1.473 1_565 S
C165 O167 1.205 . D
C165 C278 1.473 1_565 S
C166 O168 1.205 . D
C166 C277 1.473 1_565 S
C169 O171 1.205 . D
C169 N195 1.402 . S
C169 C269 1.473 . S
C170 O172 1.205 . D
C170 N195 1.401 . S
C170 C270 1.473 . S
C173 O175 1.205 . D
C173 N197 1.401 . S
C173 C272 1.473 . S
C174 O176 1.205 . D
C174 N197 1.402 . S
C174 C271 1.473 . S
C177 C178 1.373 . A
C177 C182 1.421 . A
C177 N196 1.414 . S
C178 C179 1.373 . A
C178 H199 1.101 . S
C179 C180 1.421 . A
C179 N198 1.414 . S
C180 C181 1.415 . A
C180 C183 1.418 . A
C181 C182 1.415 . A
C181 C186 1.392 . A
C182 C189 1.418 . A
C183 C184 1.365 . A
C183 H200 1.099 . S
C184 C185 1.418 . A
C184 H193 1.099 . S
C185 C186 1.415 . A
C185 C190 1.421 . A
C186 C187 1.415 . A
C187 C188 1.418 . A
C187 C192 1.421 . A
C188 C189 1.365 . A
C188 H201 1.099 . S
C189 H194 1.099 . S
C190 C191 1.373 . A
C190 N195 1.414 . S
C191 C192 1.373 . A
C191 H202 1.101 . S
C192 N197 1.414 . S
N196 C204 1.401 . S
N196 C203 1.402 . S
N198 C207 1.402 . S
N198 C208 1.401 . S
C203 O205 1.205 . D
C203 C280 1.473 1_455 S
C204 O206 1.205 . D
C204 C279 1.473 1_455 S
C207 O209 1.205 . D
C207 C296 1.473 1_455 S
C208 O210 1.205 . D
C208 C295 1.473 1_455 S
C211 O213 1.205 . D
C211 N237 1.401 . S
C211 C261 1.473 . S
C212 O214 1.205 . D
C212 N237 1.402 . S
C212 C262 1.473 . S
C215 O217 1.205 . D
C215 N239 1.402 . S
C215 C254 1.473 . S
C216 O218 1.205 . D
C216 N239 1.401 . S
C216 C253 1.473 . S
C219 C220 1.373 . A
C219 C224 1.421 . A
C219 N238 1.414 . S
C220 C221 1.373 . A
C220 H241 1.101 . S
C221 C222 1.421 . A
C221 N240 1.414 . S
C222 C223 1.415 . A
C222 C225 1.418 . A
C223 C224 1.415 . A
C223 C228 1.392 . A
C224 C231 1.418 . A
C225 C226 1.365 . A
C225 H242 1.099 . S
C226 C227 1.418 . A
C226 H235 1.099 . S
C227 C228 1.415 . A
C227 C232 1.421 . A
C228 C229 1.415 . A
C229 C230 1.418 . A
C229 C234 1.421 . A
C230 C231 1.365 . A
C230 H243 1.099 . S
C231 H236 1.099 . S
C232 C233 1.373 . A
C232 N237 1.414 . S
C233 C234 1.373 . A
C233 H244 1.101 . S
C234 N239 1.414 . S
N238 C246 1.401 . S
N238 C245 1.402 . S
N240 C249 1.401 . S
N240 C250 1.402 . S
C245 O247 1.205 . D
C245 C287 1.473 1_455 S
C246 O248 1.205 . D
C246 C288 1.473 1_455 S
C249 O251 1.205 . D
C249 C294 1.473 1_455 S
C250 O252 1.205 . D
C250 C293 1.473 1_455 S
C253 C254 1.386 . A
C253 C255 1.371 . A
C254 C258 1.371 . A
C255 C131 1.473 1_544 S
C255 C256 1.386 . A
C256 C132 1.473 1_544 S
C256 C257 1.371 . A
C257 C35 1.473 1_446 S
C257 C258 1.386 . A
C258 C36 1.473 1_446 S
C259 C90 1.473 1_544 S
C259 C260 1.386 . A
C259 C261 1.371 . A
C260 C89 1.473 1_544 S
C260 C263 1.371 . A
C261 C262 1.386 . A
C262 C264 1.371 . A
C263 C5 1.473 1_456 S
C263 C264 1.386 . A
C264 C6 1.473 1_456 S
C265 C1 1.473 1_456 S
C265 C266 1.386 . A
C265 C269 1.371 . A
C266 C2 1.473 1_456 S
C266 C267 1.371 . A
C267 C120 1.473 1_545 S
C267 C268 1.386 . A
C268 C119 1.473 1_545 S
C268 C270 1.371 . A
C269 C270 1.386 . A
C271 C272 1.386 . A
C271 C275 1.371 . A
C272 C273 1.371 . A
C273 C162 1.473 1_545 S
C273 C274 1.386 . A
C274 C161 1.473 1_545 S
C274 C276 1.371 . A
C275 C39 1.473 1_446 S
C275 C276 1.386 . A
C276 C40 1.473 1_446 S
C277 C166 1.473 1_545 S
C277 C278 1.386 . A
C277 C279 1.371 . A
C278 C165 1.473 1_545 S
C278 C281 1.371 . A
C279 C204 1.473 1_655 S
C279 C280 1.386 . A
C280 C203 1.473 1_655 S
C280 C282 1.371 . A
C281 C82 1.473 1_446 S
C281 C282 1.386 . A
C282 C81 1.473 1_446 S
C283 C128 1.473 1_544 S
C283 C284 1.386 . A
C283 C288 1.371 . A
C284 C127 1.473 1_544 S
C284 C286 1.371 . A
C285 C77 1.473 1_446 S
C285 C286 1.386 . A
C285 C287 1.371 . A
C286 C78 1.473 1_446 S
C287 C245 1.473 1_655 S
C287 C288 1.386 . A
C288 C246 1.473 1_655 S
C289 C48 1.473 1_456 S
C289 C290 1.386 . A
C289 C293 1.371 . A
C290 C47 1.473 1_456 S
C290 C291 1.371 . A
C291 C86 1.473 1_544 S
C291 C292 1.386 . A
C292 C85 1.473 1_544 S
C292 C294 1.371 . A
C293 C250 1.473 1_655 S
C293 C294 1.386 . A
C294 C249 1.473 1_655 S
C295 C208 1.473 1_655 S
C295 C296 1.386 . A
C295 C300 1.371 . A
C296 C207 1.473 1_655 S
C296 C298 1.371 . A
C297 C44 1.473 1_456 S
C297 C298 1.386 . A
C297 C299 1.371 . A
C298 C43 1.473 1_456 S
C299 C124 1.473 1_545 S
C299 C300 1.386 . A
C300 C123 1.473 1_545 S

# Attachment 'C5.cif'

data_C5-ctn-
_database_code_depnum_ccdc_archive 'CCDC 731613'
_audit_creation_date             2009-05-01
_audit_creation_method           'Materials Studio'
_symmetry_space_group_name_H-M   I-43D
_symmetry_Int_Tables_number      220
_symmetry_cell_setting           cubic
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y,z+1/2
-x,y+1/2,-z+1/2
x+1/2,-y+1/2,-z
z,x,y
z+1/2,-x+1/2,-y
-z+1/2,-x,y+1/2
-z,x+1/2,-y+1/2
y,z,x
-y,z+1/2,-x+1/2
y+1/2,-z+1/2,-x
-y+1/2,-z,x+1/2
y+1/4,x+1/4,z+1/4
-y+1/4,-x+3/4,z+3/4
y+3/4,-x+1/4,-z+3/4
-y+3/4,x+3/4,-z+1/4
x+1/4,z+1/4,y+1/4
-x+3/4,z+3/4,-y+1/4
-x+1/4,-z+3/4,y+3/4
x+3/4,-z+1/4,-y+3/4
z+1/4,y+1/4,x+1/4
z+3/4,-y+1/4,-x+3/4
-z+3/4,y+3/4,-x+1/4
-z+1/4,-y+3/4,x+3/4
x+1/2,y+1/2,z+1/2
-x,-y+1/2,z
-x+1/2,y,-z
x,-y,-z+1/2
z+1/2,x+1/2,y+1/2
z,-x,-y+1/2
-z,-x+1/2,y
-z+1/2,x,-y
y+1/2,z+1/2,x+1/2
-y+1/2,z,-x
y,-z,-x+1/2
-y,-z+1/2,x
y+3/4,x+3/4,z+3/4
-y+3/4,-x+1/4,z+1/4
y+1/4,-x+3/4,-z+1/4
-y+1/4,x+1/4,-z+3/4
x+3/4,z+3/4,y+3/4
-x+1/4,z+1/4,-y+3/4
-x+3/4,-z+1/4,y+1/4
x+1/4,-z+3/4,-y+1/4
z+3/4,y+3/4,x+3/4
z+1/4,-y+3/4,-x+1/4
-z+1/4,y+1/4,-x+3/4
-z+3/4,-y+1/4,x+1/4
_cell_length_a                   33.8338
_cell_length_b                   33.8338
_cell_length_c                   33.8338
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
C1 C 0.80655 0.73680 0.31774 0.00000 Uiso 1.00
C2 C 0.82843 0.72623 0.28531 0.00000 Uiso 1.00
C3 C 0.91155 0.76564 0.19444 0.00000 Uiso 1.00
C4 C 0.90351 0.72774 0.20851 0.00000 Uiso 1.00
C5 C 0.95862 0.70448 0.16895 0.00000 Uiso 1.00
C6 C 0.96580 0.74217 0.15365 0.00000 Uiso 1.00
C7 C 0.92812 0.69742 0.19532 0.00000 Uiso 1.00
C8 C 0.94205 0.77272 0.16806 0.00000 Uiso 1.00
H9 H 0.89387 0.79120 0.20397 0.00000 Uiso 1.00
H10 H 0.97757 0.67967 0.15989 0.00000 Uiso 1.00
H11 H 0.92400 0.66684 0.20554 0.00000 Uiso 1.00
H12 H 0.94759 0.80326 0.15837 0.00000 Uiso 1.00
C13 C 0.13614 0.75565 0.26767 0.00000 Uiso 1.00
C14 C 0.15438 0.81109 0.23009 0.00000 Uiso 1.00
O15 O 0.15288 0.83502 0.20368 0.00000 Uiso 1.00
O16 O 0.11696 0.72718 0.27734 0.00000 Uiso 1.00
N17 N 0.12790 0.77958 0.23485 0.00000 Uiso 1.00
C18 C 1.00000 0.75000 0.12500 0.00000 Uiso 1.00
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_ccdc_geom_bond_type
C1 C2 1.371 . D
C1 C2 1.386 12_664 S
C1 C14 1.472 35_565 S
C2 C1 1.386 6_566 S
C2 C13 1.473 26_665 S
C3 C4 1.395 . D
C3 C8 1.385 . S
C3 H9 1.100 . S
C4 C7 1.395 . S
C4 N17 1.409 26_665 S
C5 C6 1.397 . S
C5 C7 1.385 . D
C5 H10 1.100 . S
C6 C8 1.397 . D
C6 C18 1.532 . S
C7 H11 1.100 . S
C8 H12 1.100 . S
C13 C2 1.473 26_665 S
C13 O16 1.207 . D
C13 N17 1.402 . S
C14 C1 1.472 32_556 S
C14 O15 1.207 . D
C14 N17 1.402 . S
N17 C4 1.409 26_665 S
C18 C6 1.532 16_645 S
C18 C6 1.532 26_765 S
C18 C6 1.532 39_565 S


