# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_TPE-DBC-COF
_database_code_depnum_ccdc_archive 'CCDC 2191592'
loop_
_audit_author_name
_audit_author_address
'yongwu Peng'
;Zhejiang University of Technology
China
;
_audit_update_record             
;
2022-07-20 deposited with the CCDC.	2022-08-08 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_ATOM007_TPE-DBC-COF         
;
PROBLEM: _atom_site_aniso_label is missing
RESPONSE: We resolved the crystal structure based on PXRD analysis, 
and the precisely atomic structure is generated by computer modeling
in which atoms are set as Uiso and no Aniso are taken into account.  
Since no single crystal XRD is involved in our case,
thus no aniso property can be addressed in CIF file.
;
# end Validation Reply Form
_audit_creation_date             2022-05-28
_audit_creation_method           'Materials Studio'
_symmetry_space_group_name_H-M   P2
_symmetry_Int_Tables_number      3
_symmetry_cell_setting           monoclinic
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z
_cell_length_a                   18.0908
_cell_length_b                   28.6446
_cell_length_c                   3.9676
_cell_angle_alpha                90.0000
_cell_angle_beta                 77.4651
_cell_angle_gamma                90.0000
_diffrn_measurement_device_type  'D/max-Ultima IV'
_exptl_crystal_description       TPE-DBC-COF
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 0.91339 0.03776 0.02104 0.00000 Uiso 1.00
C2 C 0.92637 0.07776 0.19648 0.00000 Uiso 1.00
C3 C 0.88696 0.11888 0.18716 0.00000 Uiso 1.00
C4 C 0.82427 0.11982 0.03556 0.00000 Uiso 1.00
C5 C 0.80385 0.07915 -0.11326 0.00000 Uiso 1.00
C6 C 0.84987 0.03959 0.86971 0.00000 Uiso 1.00
C7 C 0.77985 0.16265 0.04847 0.00000 Uiso 1.00
N8 N 0.80237 0.19869 0.19533 0.00000 Uiso 1.00
C9 C 0.76656 0.24266 0.26976 0.00000 Uiso 1.00
C10 C 0.80482 0.27586 0.42352 0.00000 Uiso 1.00
C11 C 0.77009 0.31777 0.54128 0.00000 Uiso 1.00
C12 C 0.69620 0.32706 0.50300 0.00000 Uiso 1.00
C13 C 0.65870 0.29406 0.33730 0.00000 Uiso 1.00
C14 C 0.69341 0.25189 0.22318 0.00000 Uiso 1.00
C15 C 0.65717 0.37008 0.64757 0.00000 Uiso 1.00
C16 C 0.57930 0.36940 0.79083 0.00000 Uiso 1.00
C17 C 0.54061 0.41056 0.91292 0.00000 Uiso 1.00
C18 C 0.57946 0.45325 0.85712 0.00000 Uiso 1.00
C19 C 0.65917 0.45243 0.76903 0.00000 Uiso 1.00
C20 C 0.69742 0.41160 0.65355 0.00000 Uiso 1.00
C21 C 0.09153 -0.05047 -0.04488 0.00000 Uiso 1.00
C22 C 0.06946 0.90852 0.13920 0.00000 Uiso 1.00
C23 C 0.11791 0.87089 0.14142 0.00000 Uiso 1.00
C24 C 0.19258 0.87320 0.95501 0.00000 Uiso 1.00
C25 C 0.21782 0.91350 0.77230 0.00000 Uiso 1.00
C26 C 0.16867 -0.04919 0.77439 0.00000 Uiso 1.00
C27 C 0.24256 0.83275 0.92388 0.00000 Uiso 1.00
N28 N 0.21655 0.79328 1.05805 0.00000 Uiso 1.00
C29 C 0.25637 0.75039 0.98628 0.00000 Uiso 1.00
C30 C 0.33577 0.74848 0.90438 0.00000 Uiso 1.00
C31 C 0.37223 0.70763 0.76976 0.00000 Uiso 1.00
C32 C 0.32963 0.66824 0.72022 0.00000 Uiso 1.00
C33 C 0.25026 0.66984 0.81994 0.00000 Uiso 1.00
C34 C 0.21415 0.71063 0.95586 0.00000 Uiso 1.00
C35 C 0.36704 0.62533 0.56601 0.00000 Uiso 1.00
C36 C 0.43134 0.62702 0.29538 0.00000 Uiso 1.00
C37 C 0.46524 0.58566 0.14136 0.00000 Uiso 1.00
C38 C 0.43200 0.54240 0.25953 0.00000 Uiso 1.00
C39 C 0.37256 0.54163 0.55253 0.00000 Uiso 1.00
C40 C 0.33891 0.58226 0.69689 0.00000 Uiso 1.00
C41 C 0.95978 -0.00709 0.01741 0.00000 Uiso 1.00
C42 C 0.46419 0.49796 0.09376 0.00000 Uiso 1.00
H43 H 0.96819 0.07770 0.33635 0.00000 Uiso 1.00
H44 H 0.90314 0.14923 0.31740 0.00000 Uiso 1.00
H45 H 0.75490 0.07854 -0.22934 0.00000 Uiso 1.00
H46 H 0.83471 0.00948 0.74867 0.00000 Uiso 1.00
H47 H 0.72900 0.16308 -0.05287 0.00000 Uiso 1.00
H48 H 0.86055 0.26791 0.46646 0.00000 Uiso 1.00
H49 H 0.79948 0.34154 0.67891 0.00000 Uiso 1.00
H50 H 0.60252 0.30078 0.29584 0.00000 Uiso 1.00
H51 H 0.66269 0.22687 0.10315 0.00000 Uiso 1.00
H52 H 0.54948 0.33673 0.80126 0.00000 Uiso 1.00
H53 H 0.69251 0.48364 0.77255 0.00000 Uiso 1.00
H54 H 0.75806 0.41312 0.55668 0.00000 Uiso 1.00
H55 H 0.01239 0.90334 0.25231 0.00000 Uiso 1.00
H56 H 0.09638 0.83945 0.28051 0.00000 Uiso 1.00
H57 H 0.27588 0.91636 0.62891 0.00000 Uiso 1.00
H58 H 0.19549 -0.01823 0.65931 0.00000 Uiso 1.00
H59 H 0.29741 0.83485 0.74798 0.00000 Uiso 1.00
H60 H 0.36923 0.77871 0.93772 0.00000 Uiso 1.00
H61 H 0.43342 0.70693 0.70376 0.00000 Uiso 1.00
H62 H 0.21609 0.64019 0.77964 0.00000 Uiso 1.00
H63 H 0.15298 0.71248 1.01691 0.00000 Uiso 1.00
H64 H 0.45326 0.66074 0.20758 0.00000 Uiso 1.00
H65 H 0.35295 0.50953 0.67989 0.00000 Uiso 1.00
H66 H 0.29307 0.58003 0.92310 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 1.387 . A
C1 C41 1.533 . S
C1 C6 1.408 1_554 A
C2 C3 1.382 . A
C2 H43 1.031 . S
C3 C4 1.394 . A
C3 H44 1.084 . S
C4 C5 1.392 . A
C4 C7 1.461 . S
C5 H45 1.083 . S
C5 C6 1.399 1_554 A
C6 H46 1.052 . S
C6 C1 1.408 1_556 A
C6 C5 1.399 1_556 A
C7 N8 1.294 . D
C7 H47 1.081 . S
N8 C9 1.418 . S
C9 C10 1.392 . A
C9 C14 1.400 . A
C10 C11 1.388 . A
C10 H48 1.083 . S
C11 C12 1.403 . A
C11 H49 1.082 . S
C12 C13 1.407 . A
C12 C15 1.473 . S
C13 C14 1.391 . A
C13 H50 1.081 . S
C14 H51 1.079 . S
C15 C16 1.400 . A
C15 C20 1.398 . A
C16 C17 1.402 . A
C16 H52 1.077 . S
C17 C18 1.404 . A
C17 C17 1.482 2_657 S
C18 C19 1.408 . A
C18 C42 1.495 2_656 S
C19 C20 1.385 . A
C19 H53 1.080 . S
C20 H54 1.082 . S
C21 C26 1.424 1_554 A
C21 C22 1.395 1_545 A
C21 C41 1.541 2_655 S
C22 C23 1.391 . A
C22 H55 1.043 . S
C22 C21 1.395 1_565 A
C23 H56 1.083 . S
C23 C24 1.394 1_554 A
C24 C25 1.387 . A
C24 C27 1.458 . S
C24 C23 1.394 1_556 A
C25 H57 1.084 . S
C25 C26 1.389 1_565 A
C26 H58 1.065 . S
C26 C21 1.424 1_556 A
C26 C25 1.389 1_545 A
C27 N28 1.294 . D
C27 H59 1.084 . S
N28 C29 1.421 . S
C29 C30 1.403 . A
C29 C34 1.391 . A
C30 C31 1.391 . A
C30 H60 1.081 . S
C31 C32 1.404 . A
C31 H61 1.081 . S
C32 C33 1.405 . A
C32 C35 1.471 . S
C33 C34 1.389 . A
C33 H62 1.083 . S
C34 H63 1.082 . S
C35 C36 1.402 . A
C35 C40 1.391 . A
C36 C37 1.411 . A
C36 H64 1.073 . S
C37 C38 1.412 . A
C37 C37 1.493 2_655 S
C38 C39 1.402 . A
C38 C42 1.492 . S
C39 C40 1.379 . A
C39 H65 1.072 . S
C40 H66 1.084 . S
C41 C21 1.541 2_655 S
C41 C41 1.432 2_755 D
C42 C18 1.495 2_656 S
C42 C42 1.347 2_655 D
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C2 C1 C6 115.21
C2 C1 C41 123.03
C6 C1 C41 121.53
C1 C2 C3 123.12
C1 C2 H43 119.53
C3 C2 H43 117.33
C2 C3 C4 120.05
C2 C3 H44 118.48
C4 C3 H44 121.29
C3 C4 C5 118.84
C3 C4 C7 119.57
C5 C4 C7 121.53
C4 C5 C6 119.24
C4 C5 H45 120.7
C6 C5 H45 119.94
C1 C6 C5 122.8
C1 C6 H46 118.8
C5 C6 H46 118.34
C4 C7 N8 117.46
C4 C7 H47 120.16
N8 C7 H47 122.34
C7 N8 C9 128.92
N8 C9 C10 116.73
N8 C9 C14 122.84
C10 C9 C14 120.18
C9 C10 C11 120.43
C9 C10 H48 119.59
C11 C10 H48 119.86
C10 C11 C12 119.99
C10 C11 H49 118.56
C12 C11 H49 121.29
C11 C12 C13 119.37
C11 C12 C15 120.25
C13 C12 C15 120.33
C12 C13 C14 120.41
C12 C13 H50 121.05
C14 C13 H50 118.54
C9 C14 C13 119.58
C9 C14 H51 121.66
C13 C14 H51 118.76
C12 C15 C16 120.09
C12 C15 C20 120.73
C16 C15 C20 119.14
C15 C16 C17 120.74
C15 C16 H52 118.64
C17 C16 H52 120.6
C16 C17 C18 118.85
C16 C17 C17 122.07
C18 C17 C17 119.04
C17 C18 C19 118.37
C17 C18 C42 119.57
C19 C18 C42 122.01
C18 C19 C20 120.48
C18 C19 H53 121.84
C20 C19 H53 117.57
C15 C20 C19 119.96
C15 C20 H54 121.35
C19 C20 H54 118.61
C41 C21 C22 122.86
C41 C21 C26 121.62
C22 C21 C26 115.03
C23 C22 H55 116.96
C23 C22 C21 123.15
H55 C22 C21 119.28
C22 C23 C24 119.97
C22 C23 H56 119.35
C24 C23 H56 120.64
C23 C24 C25 119.22
C23 C24 C27 121.26
C25 C24 C27 119.3
C24 C25 C26 119.98
C24 C25 H57 120.6
C26 C25 H57 119.42
C25 C26 H58 113.99
C25 C26 C21 122.63
H58 C26 C21 122.87
C24 C27 N28 119.73
C24 C27 H59 118.33
N28 C27 H59 120.91
C27 N28 C29 123.34
N28 C29 C30 121.93
N28 C29 C34 117.46
C30 C29 C34 120.11
C29 C30 C31 119.85
C29 C30 H60 120.84
C31 C30 H60 119.29
C30 C31 C32 120.04
C30 C31 H61 118.93
C32 C31 H61 121.03
C31 C32 C33 119.53
C31 C32 C35 120.85
C33 C32 C35 119.62
C32 C33 C34 120.17
C32 C33 H62 120.95
C34 C33 H62 118.8
C29 C34 C33 120.1
C29 C34 H63 119.66
C33 C34 H63 120.02
C32 C35 C36 121.33
C32 C35 C40 119.19
C36 C35 C40 119.46
C35 C36 C37 120.87
C35 C36 H64 117.8
C37 C36 H64 121.33
C36 C37 C38 118.64
C36 C37 C37 122.8
C38 C37 C37 118.56
C37 C38 C39 118.93
C37 C38 C42 120.33
C39 C38 C42 120.52
C38 C39 C40 121.41
C38 C39 H65 121.35
C40 C39 H65 117.2
C35 C40 C39 120.04
C35 C40 H66 120.9
C39 C40 H66 118.93
C1 C41 C21 110.8
C1 C41 C41 122.95
C21 C41 C41 126.23
C18 C42 C38 121.93
C18 C42 C42 119.32
C38 C42 C42 118.7
C2 C1 C41 123.03
C2 C1 C6 115.21
C41 C1 C6 121.53
C1 C2 C3 123.12
C1 C2 H43 119.53
C3 C2 H43 117.33
C2 C3 C4 120.05
C2 C3 H44 118.48
C4 C3 H44 121.29
C3 C4 C5 118.84
C3 C4 C7 119.57
C5 C4 C7 121.53
C4 C5 H45 120.7
C4 C5 C6 119.24
H45 C5 C6 119.94
C4 C7 N8 117.46
C4 C7 H47 120.16
N8 C7 H47 122.34
C7 N8 C9 128.92
N8 C9 C10 116.73
N8 C9 C14 122.84
C10 C9 C14 120.18
C9 C10 C11 120.43
C9 C10 H48 119.59
C11 C10 H48 119.86
C10 C11 C12 119.99
C10 C11 H49 118.56
C12 C11 H49 121.29
C11 C12 C13 119.37
C11 C12 C15 120.25
C13 C12 C15 120.33
C12 C13 C14 120.41
C12 C13 H50 121.05
C14 C13 H50 118.54
C9 C14 C13 119.58
C9 C14 H51 121.66
C13 C14 H51 118.76
C12 C15 C16 120.09
C12 C15 C20 120.73
C16 C15 C20 119.14
C15 C16 C17 120.74
C15 C16 H52 118.64
C17 C16 H52 120.6
C17 C17 C16 122.07
C17 C17 C18 119.04
C16 C17 C18 118.85
C17 C18 C19 118.37
C17 C18 C42 119.57
C19 C18 C42 122.01
C18 C19 C20 120.48
C18 C19 H53 121.84
C20 C19 H53 117.57
C15 C20 C19 119.96
C15 C20 H54 121.35
C19 C20 H54 118.61
C1 C41 C21 110.8
C1 C41 C41 122.95
C21 C41 C41 126.23
C25 C24 C27 119.3
C25 C24 C23 119.22
C27 C24 C23 121.26
C24 C25 H57 120.6
C24 C25 C26 119.98
H57 C25 C26 119.42
C24 C27 N28 119.73
C24 C27 H59 118.33
N28 C27 H59 120.91
C27 N28 C29 123.34
N28 C29 C30 121.93
N28 C29 C34 117.46
C30 C29 C34 120.11
C29 C30 C31 119.85
C29 C30 H60 120.84
C31 C30 H60 119.29
C30 C31 C32 120.04
C30 C31 H61 118.93
C32 C31 H61 121.03
C31 C32 C33 119.53
C31 C32 C35 120.85
C33 C32 C35 119.62
C32 C33 C34 120.17
C32 C33 H62 120.95
C34 C33 H62 118.8
C29 C34 C33 120.1
C29 C34 H63 119.66
C33 C34 H63 120.02
C32 C35 C36 121.33
C32 C35 C40 119.19
C36 C35 C40 119.46
C35 C36 C37 120.87
C35 C36 H64 117.8
C37 C36 H64 121.33
C37 C37 C36 122.8
C37 C37 C38 118.56
C36 C37 C38 118.64
C37 C38 C39 118.93
C37 C38 C42 120.33
C39 C38 C42 120.52
C38 C39 C40 121.41
C38 C39 H65 121.35
C40 C39 H65 117.2
C35 C40 C39 120.04
C35 C40 H66 120.9
C39 C40 H66 118.93
C42 C42 C18 119.32
C42 C42 C38 118.7
C18 C42 C38 121.93
C1 C6 C5 122.8
C1 C6 H46 118.8
C5 C6 H46 118.34
C41 C21 C22 122.86
C41 C21 C26 121.62
C22 C21 C26 115.03
C23 C22 H55 116.96
C23 C22 C21 123.15
H55 C22 C21 119.28
C24 C23 C22 119.97
C24 C23 H56 120.64
C22 C23 H56 119.35
C25 C26 H58 113.99
C25 C26 C21 122.63
H58 C26 C21 122.87
C2 C1 C6 115.21
C2 C1 C41 123.03
C6 C1 C41 121.53
C1 C2 C3 123.12
C1 C2 H43 119.53
C3 C2 H43 117.33
C2 C3 C4 120.05
C2 C3 H44 118.48
C4 C3 H44 121.29
C3 C4 C5 118.84
C3 C4 C7 119.57
C5 C4 C7 121.53
C4 C5 C6 119.24
C4 C5 H45 120.7
C6 C5 H45 119.94
C1 C6 C5 122.8
C1 C6 H46 118.8
C5 C6 H46 118.34
C4 C7 N8 117.46
C4 C7 H47 120.16
N8 C7 H47 122.34
C7 N8 C9 128.92
N8 C9 C10 116.73
N8 C9 C14 122.84
C10 C9 C14 120.18
C9 C10 C11 120.43
C9 C10 H48 119.59
C11 C10 H48 119.86
C10 C11 C12 119.99
C10 C11 H49 118.56
C12 C11 H49 121.29
C11 C12 C13 119.37
C11 C12 C15 120.25
C13 C12 C15 120.33
C12 C13 C14 120.41
C12 C13 H50 121.05
C14 C13 H50 118.54
C9 C14 C13 119.58
C9 C14 H51 121.66
C13 C14 H51 118.76
C12 C15 C16 120.09
C12 C15 C20 120.73
C16 C15 C20 119.14
C15 C16 C17 120.74
C15 C16 H52 118.64
C17 C16 H52 120.6
C16 C17 C18 118.85
C16 C17 C17 122.07
C18 C17 C17 119.04
C17 C18 C19 118.37
C17 C18 C42 119.57
C19 C18 C42 122.01
C18 C19 C20 120.48
C18 C19 H53 121.84
C20 C19 H53 117.57
C15 C20 C19 119.96
C15 C20 H54 121.35
C19 C20 H54 118.61
C41 C21 C22 122.86
C41 C21 C26 121.62
C22 C21 C26 115.03
C23 C22 H55 116.96
C23 C22 C21 123.15
H55 C22 C21 119.28
C22 C23 C24 119.97
C22 C23 H56 119.35
C24 C23 H56 120.64
C23 C24 C25 119.22
C23 C24 C27 121.26
C25 C24 C27 119.3
C24 C25 C26 119.98
C24 C25 H57 120.6
C26 C25 H57 119.42
C25 C26 H58 113.99
C25 C26 C21 122.63
H58 C26 C21 122.87
C24 C27 N28 119.73
C24 C27 H59 118.33
N28 C27 H59 120.91
C27 N28 C29 123.34
N28 C29 C30 121.93
N28 C29 C34 117.46
C30 C29 C34 120.11
C29 C30 C31 119.85
C29 C30 H60 120.84
C31 C30 H60 119.29
C30 C31 C32 120.04
C30 C31 H61 118.93
C32 C31 H61 121.03
C31 C32 C33 119.53
C31 C32 C35 120.85
C33 C32 C35 119.62
C32 C33 C34 120.17
C32 C33 H62 120.95
C34 C33 H62 118.8
C29 C34 C33 120.1
C29 C34 H63 119.66
C33 C34 H63 120.02
C32 C35 C36 121.33
C32 C35 C40 119.19
C36 C35 C40 119.46
C35 C36 C37 120.87
C35 C36 H64 117.8
C37 C36 H64 121.33
C36 C37 C38 118.64
C36 C37 C37 122.8
C38 C37 C37 118.56
C37 C38 C39 118.93
C37 C38 C42 120.33
C39 C38 C42 120.52
C38 C39 C40 121.41
C38 C39 H65 121.35
C40 C39 H65 117.2
C35 C40 C39 120.04
C35 C40 H66 120.9
C39 C40 H66 118.93
C1 C41 C21 110.8
C1 C41 C41 122.95
C21 C41 C41 126.23
C18 C42 C38 121.93
C18 C42 C42 119.32
C38 C42 C42 118.7
C2 C1 C41 123.03
C2 C1 C6 115.21
C41 C1 C6 121.53
C1 C2 C3 123.12
C1 C2 H43 119.53
C3 C2 H43 117.33
C2 C3 C4 120.05
C2 C3 H44 118.48
C4 C3 H44 121.29
C3 C4 C5 118.84
C3 C4 C7 119.57
C5 C4 C7 121.53
C4 C5 H45 120.7
C4 C5 C6 119.24
H45 C5 C6 119.94
C4 C7 N8 117.46
C4 C7 H47 120.16
N8 C7 H47 122.34
C7 N8 C9 128.92
N8 C9 C10 116.73
N8 C9 C14 122.84
C10 C9 C14 120.18
C9 C10 C11 120.43
C9 C10 H48 119.59
C11 C10 H48 119.86
C10 C11 C12 119.99
C10 C11 H49 118.56
C12 C11 H49 121.29
C11 C12 C13 119.37
C11 C12 C15 120.25
C13 C12 C15 120.33
C12 C13 C14 120.41
C12 C13 H50 121.05
C14 C13 H50 118.54
C9 C14 C13 119.58
C9 C14 H51 121.66
C13 C14 H51 118.76
C12 C15 C16 120.09
C12 C15 C20 120.73
C16 C15 C20 119.14
C15 C16 C17 120.74
C15 C16 H52 118.64
C17 C16 H52 120.6
C17 C17 C16 122.07
C17 C17 C18 119.04
C16 C17 C18 118.85
C17 C18 C19 118.37
C17 C18 C42 119.57
C19 C18 C42 122.01
C18 C19 C20 120.48
C18 C19 H53 121.84
C20 C19 H53 117.57
C15 C20 C19 119.96
C15 C20 H54 121.35
C19 C20 H54 118.61
C41 C41 C1 122.95
C41 C41 C21 126.23
C1 C41 C21 110.8
C25 C24 C27 119.3
C25 C24 C23 119.22
C27 C24 C23 121.26
C24 C25 H57 120.6
C24 C25 C26 119.98
H57 C25 C26 119.42
C24 C27 N28 119.73
C24 C27 H59 118.33
N28 C27 H59 120.91
C27 N28 C29 123.34
N28 C29 C30 121.93
N28 C29 C34 117.46
C30 C29 C34 120.11
C29 C30 C31 119.85
C29 C30 H60 120.84
C31 C30 H60 119.29
C30 C31 C32 120.04
C30 C31 H61 118.93
C32 C31 H61 121.03
C31 C32 C33 119.53
C31 C32 C35 120.85
C33 C32 C35 119.62
C32 C33 C34 120.17
C32 C33 H62 120.95
C34 C33 H62 118.8
C29 C34 C33 120.1
C29 C34 H63 119.66
C33 C34 H63 120.02
C32 C35 C36 121.33
C32 C35 C40 119.19
C36 C35 C40 119.46
C35 C36 C37 120.87
C35 C36 H64 117.8
C37 C36 H64 121.33
C37 C37 C36 122.8
C37 C37 C38 118.56
C36 C37 C38 118.64
C37 C38 C39 118.93
C37 C38 C42 120.33
C39 C38 C42 120.52
C38 C39 C40 121.41
C38 C39 H65 121.35
C40 C39 H65 117.2
C35 C40 C39 120.04
C35 C40 H66 120.9
C39 C40 H66 118.93
C42 C42 C18 119.32
C42 C42 C38 118.7
C18 C42 C38 121.93
C1 C6 C5 122.8
C1 C6 H46 118.8
C5 C6 H46 118.34
C41 C21 C22 122.86
C41 C21 C26 121.62
C22 C21 C26 115.03
C23 C22 H55 116.96
C23 C22 C21 123.15
H55 C22 C21 119.28
C24 C23 C22 119.97
C24 C23 H56 120.64
C22 C23 H56 119.35
C25 C26 H58 113.99
C25 C26 C21 122.63
H58 C26 C21 122.87
C22 C21 C26 115.03
C22 C21 C26 115.03
C22 C21 C26 115.03
C22 C21 C26 115.03
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_TPE-TPE-COF
_database_code_depnum_ccdc_archive 'CCDC 2191591'
loop_
_audit_author_name
_audit_author_address
'yongwu Peng'
;Zhejiang University of Technology
China
;
_audit_update_record             
;
2022-07-20 deposited with the CCDC.	2022-08-08 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_ATOM007_TPE-TPE-COF         
;
PROBLEM: _atom_site_aniso_label is missing
RESPONSE: We resolved the crystal structure based on PXRD analysis, 
and the precisely atomic structure is generated by computer modeling
in which atoms are set as Uiso and no Aniso are taken into account.  
Since no single crystal XRD is involved in our case,
thus no aniso property can be addressed in CIF file.
;
# end Validation Reply Form
_audit_creation_date             2022-05-01
_audit_creation_method           'Materials Studio'
_symmetry_space_group_name_H-M   P2
_symmetry_Int_Tables_number      3
_symmetry_cell_setting           monoclinic
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z
_cell_length_a                   15.3572
_cell_length_b                   28.0463
_cell_length_c                   6.0241
_cell_angle_alpha                90.0000
_cell_angle_beta                 94.3906
_cell_angle_gamma                90.0000
_diffrn_measurement_device_type  'D/max-Ultima IV'
_exptl_crystal_description       TPE-TPE-COF
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 0.91844 0.04640 0.61739 0.00000 Uiso 1.00
C2 C 0.96613 0.08297 0.72912 0.00000 Uiso 1.00
C3 C 0.92406 0.12421 0.79489 0.00000 Uiso 1.00
C4 C 0.83362 0.12917 0.75232 0.00000 Uiso 1.00
C5 C 0.78565 0.09266 0.64285 0.00000 Uiso 1.00
C6 C 0.82776 0.05150 0.57608 0.00000 Uiso 1.00
C7 C 0.78783 0.17163 0.82412 0.00000 Uiso 1.00
N8 N 0.82904 0.20583 0.93221 0.00000 Uiso 1.00
C9 C 0.78621 0.24763 1.00617 0.00000 Uiso 1.00
C10 C 0.83574 0.28273 1.12216 0.00000 Uiso 1.00
C11 C 0.79561 0.32387 1.19675 0.00000 Uiso 1.00
C12 C 0.70513 0.33049 1.15667 0.00000 Uiso 1.00
C13 C 0.65571 0.29510 1.04028 0.00000 Uiso 1.00
C14 C 0.69573 0.25404 0.96567 0.00000 Uiso 1.00
C15 C 0.66231 0.37421 1.23329 0.00000 Uiso 1.00
C16 C 0.57163 0.37974 1.19761 0.00000 Uiso 1.00
C17 C 0.53069 0.42121 1.26413 0.00000 Uiso 1.00
C18 C 0.57953 0.45781 1.37139 0.00000 Uiso 1.00
C19 C 0.67037 0.45253 1.40693 0.00000 Uiso 1.00
C20 C 0.71140 0.41112 1.33874 0.00000 Uiso 1.00
C21 C 0.08083 0.95674 2.38621 0.00000 Uiso 1.00
C22 C 0.10523 0.92271 2.54997 0.00000 Uiso 1.00
C23 C 0.14262 0.87953 2.49121 0.00000 Uiso 1.00
C24 C 0.15629 0.87004 2.26870 0.00000 Uiso 1.00
C25 C 0.13350 0.90434 2.10543 0.00000 Uiso 1.00
C26 C 0.09618 0.94749 2.16400 0.00000 Uiso 1.00
C27 C 0.19312 0.82394 2.21022 0.00000 Uiso 1.00
N28 N 0.20528 0.81307 2.00567 0.00000 Uiso 1.00
C29 C 0.24023 0.76816 1.94246 0.00000 Uiso 1.00
C30 C 0.25249 0.75970 1.71835 0.00000 Uiso 1.00
C31 C 0.28630 0.71612 1.65213 0.00000 Uiso 1.00
C32 C 0.30824 0.68023 1.80903 0.00000 Uiso 1.00
C33 C 0.29567 0.68892 2.03378 0.00000 Uiso 1.00
C34 C 0.26196 0.73242 2.10006 0.00000 Uiso 1.00
C35 C 0.34503 0.63420 1.73984 0.00000 Uiso 1.00
C36 C 0.35889 0.62539 1.51581 0.00000 Uiso 1.00
C37 C 0.39575 0.58239 1.45253 0.00000 Uiso 1.00
C38 C 0.41981 0.54758 1.61262 0.00000 Uiso 1.00
C39 C 0.40438 0.55584 1.83540 0.00000 Uiso 1.00
C40 C 0.36753 0.59876 1.89835 0.00000 Uiso 1.00
C41 C 0.96151 0.00189 0.54911 0.00000 Uiso 1.00
C42 C 0.46221 0.50242 1.55112 0.00000 Uiso 1.00
H43 H 1.03968 0.07914 0.76679 0.00000 Uiso 1.00
H44 H 0.96339 0.15400 0.88364 0.00000 Uiso 1.00
H45 H 0.71196 0.09640 0.60779 0.00000 Uiso 1.00
H46 H 0.78783 0.02192 0.48738 0.00000 Uiso 1.00
H47 H 0.71429 0.17516 0.78518 0.00000 Uiso 1.00
H48 H 0.90925 0.27790 1.15638 0.00000 Uiso 1.00
H49 H 0.83638 0.35238 1.29099 0.00000 Uiso 1.00
H50 H 0.58217 0.29974 1.00590 0.00000 Uiso 1.00
H51 H 0.65463 0.22565 0.87149 0.00000 Uiso 1.00
H52 H 0.53034 0.35015 1.11328 0.00000 Uiso 1.00
H53 H 0.45700 0.42544 1.23124 0.00000 Uiso 1.00
H54 H 0.71136 0.48215 1.49204 0.00000 Uiso 1.00
H55 H 0.78527 0.40745 1.36935 0.00000 Uiso 1.00
H56 H 0.09457 0.93023 2.73189 0.00000 Uiso 1.00
H57 H 0.16206 0.85193 2.62486 0.00000 Uiso 1.00
H58 H 0.14541 0.89705 1.92406 0.00000 Uiso 1.00
H59 H 0.07817 0.97527 2.03012 0.00000 Uiso 1.00
H60 H 0.21178 0.79667 2.34596 0.00000 Uiso 1.00
H61 H 0.23491 0.78840 1.58860 0.00000 Uiso 1.00
H62 H 0.29631 0.70944 1.46915 0.00000 Uiso 1.00
H63 H 0.31305 0.66031 2.16412 0.00000 Uiso 1.00
H64 H 0.25211 0.73884 2.28331 0.00000 Uiso 1.00
H65 H 0.34003 0.65343 1.38379 0.00000 Uiso 1.00
H66 H 0.40637 0.57551 1.27006 0.00000 Uiso 1.00
H67 H 0.42194 0.52741 1.96649 0.00000 Uiso 1.00
H68 H 0.35575 0.60489 2.08071 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 1.402 . A
C1 C6 1.403 . A
C1 C41 1.486 . S
C2 C3 1.397 . A
C2 H43 1.140 . S
C3 C4 1.400 . A
C3 H44 1.140 . S
C4 C5 1.397 . A
C4 C7 1.465 . S
C5 C6 1.397 . A
C5 H45 1.140 . S
C6 H46 1.140 . S
C7 N8 1.297 . D
C7 H47 1.140 . S
N8 C9 1.432 . S
C9 C10 1.398 . A
C9 C14 1.404 . A
C10 C11 1.398 . A
C10 H48 1.140 . S
C11 C12 1.404 . A
C11 H49 1.140 . S
C12 C13 1.404 . A
C12 C15 1.482 . S
C13 C14 1.396 . A
C13 H50 1.140 . S
C14 H51 1.140 . S
C15 C16 1.401 . A
C15 C20 1.403 . A
C16 C17 1.395 . A
C16 H52 1.140 . S
C17 C18 1.400 . A
C17 H53 1.140 . S
C18 C19 1.403 . A
C18 C42 1.497 2_658 S
C19 C20 1.398 . A
C19 H54 1.140 . S
C20 H55 1.140 . S
C21 C22 1.403 . A
C21 C26 1.401 . A
C21 C41 1.489 2_668 S
C22 C23 1.398 . A
C22 H56 1.140 . S
C23 C24 1.398 . A
C23 H57 1.140 . S
C24 C25 1.401 . A
C24 C27 1.465 . S
C25 C26 1.396 . A
C25 H58 1.140 . S
C26 H59 1.140 . S
C27 N28 1.297 . D
C27 H60 1.140 . S
N28 C29 1.432 . S
C29 C30 1.398 . A
C29 C34 1.403 . A
C30 C31 1.398 . A
C30 H61 1.140 . S
C31 C32 1.404 . A
C31 H62 1.140 . S
C32 C33 1.403 . A
C32 C35 1.482 . S
C33 C34 1.396 . A
C33 H63 1.140 . S
C34 H64 1.140 . S
C35 C36 1.404 . A
C35 C40 1.403 . A
C36 C37 1.397 . A
C36 H65 1.140 . S
C37 C38 1.402 . A
C37 H66 1.140 . S
C38 C39 1.400 . A
C38 C42 1.484 . S
C39 C40 1.395 . A
C39 H67 1.140 . S
C40 H68 1.140 . S
C41 C21 1.489 2_648 S
C41 C41 1.362 2_756 D
C42 C18 1.497 2_658 S
C42 C42 1.355 2_658 D
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C2 C1 C6 119.04
C2 C1 C41 121.36
C6 C1 C41 119.57
C1 C2 C3 120.39
C1 C2 H43 119.99
C3 C2 H43 119.62
C2 C3 C4 120.28
C2 C3 H44 120
C4 C3 H44 119.72
C3 C4 C5 119.58
C3 C4 C7 121.24
C5 C4 C7 119.17
C4 C5 C6 120.16
C4 C5 H45 120.01
C6 C5 H45 119.83
C1 C6 C5 120.54
C1 C6 H46 119.99
C5 C6 H46 119.47
C4 C7 N8 121.51
C4 C7 H47 120.01
N8 C7 H47 118.48
C7 N8 C9 122.94
N8 C9 C10 119.12
N8 C9 C14 121.53
C10 C9 C14 119.35
C9 C10 C11 120.35
C9 C10 H48 120
C11 C10 H48 119.64
C10 C11 C12 120.56
C10 C11 H49 120
C12 C11 H49 119.43
C11 C12 C13 118.84
C11 C12 C15 120.85
C13 C12 C15 120.32
C12 C13 C14 120.63
C12 C13 H50 120.01
C14 C13 H50 119.36
C9 C14 C13 120.27
C9 C14 H51 120
C13 C14 H51 119.73
C12 C15 C16 120.22
C12 C15 C20 121.03
C16 C15 C20 118.74
C15 C16 C17 120.83
C15 C16 H52 120.01
C17 C16 H52 119.16
C16 C17 C18 120.43
C16 C17 H53 119.99
C18 C17 H53 119.58
C17 C18 C19 118.98
C17 C18 C42 121.99
C19 C18 C42 119.03
C18 C19 C20 120.54
C18 C19 H54 120
C20 C19 H54 119.45
C15 C20 C19 120.47
C15 C20 H55 120
C19 C20 H55 119.53
C22 C21 C26 119.37
C22 C21 C41 119.54
C26 C21 C41 121.08
C21 C22 C23 120.28
C21 C22 H56 119.99
C23 C22 H56 119.73
C22 C23 C24 120.17
C22 C23 H57 120
C24 C23 H57 119.83
C23 C24 C25 119.64
C23 C24 C27 119.19
C25 C24 C27 121.17
C24 C25 C26 120.21
C24 C25 H58 120
C26 C25 H58 119.79
C21 C26 C25 120.29
C21 C26 H59 119.99
C25 C26 H59 119.72
C24 C27 N28 121.49
C24 C27 H60 120
N28 C27 H60 118.51
C27 N28 C29 122.93
N28 C29 C30 119.15
N28 C29 C34 121.53
C30 C29 C34 119.32
C29 C30 C31 120.3
C29 C30 H61 120.01
C31 C30 H61 119.69
C30 C31 C32 120.66
C30 C31 H62 120.01
C32 C31 H62 119.33
C31 C32 C33 118.77
C31 C32 C35 120.81
C33 C32 C35 120.41
C32 C33 C34 120.61
C32 C33 H63 120
C34 C33 H63 119.39
C29 C34 C33 120.34
C29 C34 H64 120
C33 C34 H64 119.66
C32 C35 C36 120.85
C32 C35 C40 120.34
C36 C35 C40 118.81
C35 C36 C37 120.56
C35 C36 H65 120
C37 C36 H65 119.44
C36 C37 C38 120.28
C36 C37 H66 119.99
C38 C37 H66 119.72
C37 C38 C39 119.29
C37 C38 C42 121.35
C39 C38 C42 119.36
C38 C39 C40 120.36
C38 C39 H67 120
C40 C39 H67 119.65
C35 C40 C39 120.68
C35 C40 H68 120
C39 C40 H68 119.32
C1 C41 C21 115.44
C1 C41 C41 122.68
C21 C41 C41 121.65
C18 C42 C38 115.4
C18 C42 C42 122.96
C38 C42 C42 121.4
C2 C1 C6 119.04
C2 C1 C41 121.36
C6 C1 C41 119.57
C1 C2 C3 120.39
C1 C2 H43 119.99
C3 C2 H43 119.62
C2 C3 C4 120.28
C2 C3 H44 120
C4 C3 H44 119.72
C3 C4 C5 119.58
C3 C4 C7 121.24
C5 C4 C7 119.17
C4 C5 C6 120.16
C4 C5 H45 120.01
C6 C5 H45 119.83
C1 C6 C5 120.54
C1 C6 H46 119.99
C5 C6 H46 119.47
C4 C7 N8 121.51
C4 C7 H47 120.01
N8 C7 H47 118.48
C7 N8 C9 122.94
N8 C9 C10 119.12
N8 C9 C14 121.53
C10 C9 C14 119.35
C9 C10 C11 120.35
C9 C10 H48 120
C11 C10 H48 119.64
C10 C11 C12 120.56
C10 C11 H49 120
C12 C11 H49 119.43
C11 C12 C13 118.84
C11 C12 C15 120.85
C13 C12 C15 120.32
C12 C13 C14 120.63
C12 C13 H50 120.01
C14 C13 H50 119.36
C9 C14 C13 120.27
C9 C14 H51 120
C13 C14 H51 119.73
C12 C15 C16 120.22
C12 C15 C20 121.03
C16 C15 C20 118.74
C15 C16 C17 120.83
C15 C16 H52 120.01
C17 C16 H52 119.16
C16 C17 C18 120.43
C16 C17 H53 119.99
C18 C17 H53 119.58
C17 C18 C19 118.98
C17 C18 C42 121.99
C19 C18 C42 119.03
C18 C19 C20 120.54
C18 C19 H54 120
C20 C19 H54 119.45
C15 C20 C19 120.47
C15 C20 H55 120
C19 C20 H55 119.53
C1 C41 C41 122.68
C1 C41 C21 115.44
C41 C41 C21 121.65
C22 C21 C26 119.37
C22 C21 C41 119.54
C26 C21 C41 121.08
C21 C22 C23 120.28
C21 C22 H56 119.99
C23 C22 H56 119.73
C22 C23 C24 120.17
C22 C23 H57 120
C24 C23 H57 119.83
C23 C24 C25 119.64
C23 C24 C27 119.19
C25 C24 C27 121.17
C24 C25 C26 120.21
C24 C25 H58 120
C26 C25 H58 119.79
C21 C26 C25 120.29
C21 C26 H59 119.99
C25 C26 H59 119.72
C24 C27 N28 121.49
C24 C27 H60 120
N28 C27 H60 118.51
C27 N28 C29 122.93
N28 C29 C30 119.15
N28 C29 C34 121.53
C30 C29 C34 119.32
C29 C30 C31 120.3
C29 C30 H61 120.01
C31 C30 H61 119.69
C30 C31 C32 120.66
C30 C31 H62 120.01
C32 C31 H62 119.33
C31 C32 C33 118.77
C31 C32 C35 120.81
C33 C32 C35 120.41
C32 C33 C34 120.61
C32 C33 H63 120
C34 C33 H63 119.39
C29 C34 C33 120.34
C29 C34 H64 120
C33 C34 H64 119.66
C32 C35 C36 120.85
C32 C35 C40 120.34
C36 C35 C40 118.81
C35 C36 C37 120.56
C35 C36 H65 120
C37 C36 H65 119.44
C36 C37 C38 120.28
C36 C37 H66 119.99
C38 C37 H66 119.72
C37 C38 C39 119.29
C37 C38 C42 121.35
C39 C38 C42 119.36
C38 C39 C40 120.36
C38 C39 H67 120
C40 C39 H67 119.65
C35 C40 C39 120.68
C35 C40 H68 120
C39 C40 H68 119.32
C42 C42 C18 122.96
C42 C42 C38 121.4
C18 C42 C38 115.4
C2 C1 C6 119.04
C2 C1 C41 121.36
C6 C1 C41 119.57
C1 C2 C3 120.39
C1 C2 H43 119.99
C3 C2 H43 119.62
C2 C3 C4 120.28
C2 C3 H44 120
C4 C3 H44 119.72
C3 C4 C5 119.58
C3 C4 C7 121.24
C5 C4 C7 119.17
C4 C5 C6 120.16
C4 C5 H45 120.01
C6 C5 H45 119.83
C1 C6 C5 120.54
C1 C6 H46 119.99
C5 C6 H46 119.47
C4 C7 N8 121.51
C4 C7 H47 120.01
N8 C7 H47 118.48
C7 N8 C9 122.94
N8 C9 C10 119.12
N8 C9 C14 121.53
C10 C9 C14 119.35
C9 C10 C11 120.35
C9 C10 H48 120
C11 C10 H48 119.64
C10 C11 C12 120.56
C10 C11 H49 120
C12 C11 H49 119.43
C11 C12 C13 118.84
C11 C12 C15 120.85
C13 C12 C15 120.32
C12 C13 C14 120.63
C12 C13 H50 120.01
C14 C13 H50 119.36
C9 C14 C13 120.27
C9 C14 H51 120
C13 C14 H51 119.73
C12 C15 C16 120.22
C12 C15 C20 121.03
C16 C15 C20 118.74
C15 C16 C17 120.83
C15 C16 H52 120.01
C17 C16 H52 119.16
C16 C17 C18 120.43
C16 C17 H53 119.99
C18 C17 H53 119.58
C17 C18 C19 118.98
C17 C18 C42 121.99
C19 C18 C42 119.03
C18 C19 C20 120.54
C18 C19 H54 120
C20 C19 H54 119.45
C15 C20 C19 120.47
C15 C20 H55 120
C19 C20 H55 119.53
C22 C21 C26 119.37
C22 C21 C41 119.54
C26 C21 C41 121.08
C21 C22 C23 120.28
C21 C22 H56 119.99
C23 C22 H56 119.73
C22 C23 C24 120.17
C22 C23 H57 120
C24 C23 H57 119.83
C23 C24 C25 119.64
C23 C24 C27 119.19
C25 C24 C27 121.17
C24 C25 C26 120.21
C24 C25 H58 120
C26 C25 H58 119.79
C21 C26 C25 120.29
C21 C26 H59 119.99
C25 C26 H59 119.72
C24 C27 N28 121.49
C24 C27 H60 120
N28 C27 H60 118.51
C27 N28 C29 122.93
N28 C29 C30 119.15
N28 C29 C34 121.53
C30 C29 C34 119.32
C29 C30 C31 120.3
C29 C30 H61 120.01
C31 C30 H61 119.69
C30 C31 C32 120.66
C30 C31 H62 120.01
C32 C31 H62 119.33
C31 C32 C33 118.77
C31 C32 C35 120.81
C33 C32 C35 120.41
C32 C33 C34 120.61
C32 C33 H63 120
C34 C33 H63 119.39
C29 C34 C33 120.34
C29 C34 H64 120
C33 C34 H64 119.66
C32 C35 C36 120.85
C32 C35 C40 120.34
C36 C35 C40 118.81
C35 C36 C37 120.56
C35 C36 H65 120
C37 C36 H65 119.44
C36 C37 C38 120.28
C36 C37 H66 119.99
C38 C37 H66 119.72
C37 C38 C39 119.29
C37 C38 C42 121.35
C39 C38 C42 119.36
C38 C39 C40 120.36
C38 C39 H67 120
C40 C39 H67 119.65
C35 C40 C39 120.68
C35 C40 H68 120
C39 C40 H68 119.32
C1 C41 C21 115.44
C1 C41 C41 122.68
C21 C41 C41 121.65
C18 C42 C38 115.4
C18 C42 C42 122.96
C38 C42 C42 121.4
C2 C1 C6 119.04
C2 C1 C41 121.36
C6 C1 C41 119.57
C1 C2 C3 120.39
C1 C2 H43 119.99
C3 C2 H43 119.62
C2 C3 C4 120.28
C2 C3 H44 120
C4 C3 H44 119.72
C3 C4 C5 119.58
C3 C4 C7 121.24
C5 C4 C7 119.17
C4 C5 C6 120.16
C4 C5 H45 120.01
C6 C5 H45 119.83
C1 C6 C5 120.54
C1 C6 H46 119.99
C5 C6 H46 119.47
C4 C7 N8 121.51
C4 C7 H47 120.01
N8 C7 H47 118.48
C7 N8 C9 122.94
N8 C9 C10 119.12
N8 C9 C14 121.53
C10 C9 C14 119.35
C9 C10 C11 120.35
C9 C10 H48 120
C11 C10 H48 119.64
C10 C11 C12 120.56
C10 C11 H49 120
C12 C11 H49 119.43
C11 C12 C13 118.84
C11 C12 C15 120.85
C13 C12 C15 120.32
C12 C13 C14 120.63
C12 C13 H50 120.01
C14 C13 H50 119.36
C9 C14 C13 120.27
C9 C14 H51 120
C13 C14 H51 119.73
C12 C15 C16 120.22
C12 C15 C20 121.03
C16 C15 C20 118.74
C15 C16 C17 120.83
C15 C16 H52 120.01
C17 C16 H52 119.16
C16 C17 C18 120.43
C16 C17 H53 119.99
C18 C17 H53 119.58
C17 C18 C19 118.98
C17 C18 C42 121.99
C19 C18 C42 119.03
C18 C19 C20 120.54
C18 C19 H54 120
C20 C19 H54 119.45
C15 C20 C19 120.47
C15 C20 H55 120
C19 C20 H55 119.53
C41 C41 C1 122.68
C41 C41 C21 121.65
C1 C41 C21 115.44
C22 C21 C26 119.37
C22 C21 C41 119.54
C26 C21 C41 121.08
C21 C22 C23 120.28
C21 C22 H56 119.99
C23 C22 H56 119.73
C22 C23 C24 120.17
C22 C23 H57 120
C24 C23 H57 119.83
C23 C24 C25 119.64
C23 C24 C27 119.19
C25 C24 C27 121.17
C24 C25 C26 120.21
C24 C25 H58 120
C26 C25 H58 119.79
C21 C26 C25 120.29
C21 C26 H59 119.99
C25 C26 H59 119.72
C24 C27 N28 121.49
C24 C27 H60 120
N28 C27 H60 118.51
C27 N28 C29 122.93
N28 C29 C30 119.15
N28 C29 C34 121.53
C30 C29 C34 119.32
C29 C30 C31 120.3
C29 C30 H61 120.01
C31 C30 H61 119.69
C30 C31 C32 120.66
C30 C31 H62 120.01
C32 C31 H62 119.33
C31 C32 C33 118.77
C31 C32 C35 120.81
C33 C32 C35 120.41
C32 C33 C34 120.61
C32 C33 H63 120
C34 C33 H63 119.39
C29 C34 C33 120.34
C29 C34 H64 120
C33 C34 H64 119.66
C32 C35 C36 120.85
C32 C35 C40 120.34
C36 C35 C40 118.81
C35 C36 C37 120.56
C35 C36 H65 120
C37 C36 H65 119.44
C36 C37 C38 120.28
C36 C37 H66 119.99
C38 C37 H66 119.72
C37 C38 C39 119.29
C37 C38 C42 121.35
C39 C38 C42 119.36
C38 C39 C40 120.36
C38 C39 H67 120
C40 C39 H67 119.65
C35 C40 C39 120.68
C35 C40 H68 120
C39 C40 H68 119.32
C42 C42 C18 122.96
C42 C42 C38 121.4
C18 C42 C38 115.4
C21 C41 C41 121.65
C21 C41 C41 121.65
