# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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_tx9735
_database_code_depnum_ccdc_archive 'CCDC 2122656'
loop_
_audit_author_name
_audit_author_address
'Wang Yi-Zhan'
; Institute of Chemistry,Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-11-17 deposited with the CCDC.	2023-05-15 downloaded from the CCDC.
;
_audit_creation_method           Olex2
_audit_creation_date             2021-11-17
_chemical_formula_sum            'C26 H23 N'
_chemical_formula_weight         349.450
_refine_ls_R_factor_all          0.047
_cell_length_a                   5.7298(1)
_cell_length_b                   17.2063(3)
_cell_length_c                   19.1047(4)
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_volume                     1883.5(1)
_cell_formula_units_Z            4
_symmetry_int_tables_number      19
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  P_2ac_2ab

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,-z
4 -x,1/2+y,1/2-z

loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
N ? 1.200
H ? 1.200
C ? 1.200


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_attached_hydrogens
_atom_site_calc_flag
_atom_site_thermal_displace_type
_atom_site_u_iso_or_equiv
N8 N 0.5899(3) 0.2880(1) 0.8817(1) 1.000 4 a ? d Uani 0.0407(5)
H8 H 0.7206 0.3108 0.8900 1.000 4 a ? calc Uiso 0.04900
C10 C 0.5452(4) 0.2181(1) 0.9152(1) 1.000 4 a ? d Uani 0.0327(5)
C1 C 0.4035(4) 0.2801(1) 0.7655(1) 1.000 4 a ? d Uani 0.0360(5)
C4 C 0.3663(4) 0.2012(1) 0.6353(1) 1.000 4 a ? d Uani 0.0354(5)
C11 C 0.7124(4) 0.1874(1) 0.9604(1) 1.000 4 a ? d Uani 0.0354(5)
H11 H 0.8529 0.2135 0.9669 1.000 4 a ? calc Uiso 0.04200
C15 C 0.3377(4) 0.1767(1) 0.9054(1) 1.000 4 a ? d Uani 0.0353(5)
H15 H 0.2248 0.1955 0.8748 1.000 4 a ? calc Uiso 0.04200
C22 C 0.3539(4) 0.1629(1) 0.5655(1) 1.000 4 a ? d Uani 0.0364(5)
C16 C 0.3424(4) 0.4618(1) 0.7872(1) 1.000 4 a ? d Uani 0.0354(5)
C21 C 0.1447(4) 0.4849(1) 0.8241(1) 1.000 4 a ? d Uani 0.0365(5)
H21 H 0.1204 0.4660 0.8691 1.000 4 a ? calc Uiso 0.04400
C20 C -0.0158(4) 0.5353(1) 0.7953(1) 1.000 4 a ? d Uani 0.0413(6)
H20 H -0.1468 0.5500 0.8208 1.000 4 a ? calc Uiso 0.05000
C14 C 0.3002(4) 0.1080(1) 0.9409(1) 1.000 4 a ? d Uani 0.0376(5)
H14 H 0.1610 0.0813 0.9341 1.000 4 a ? calc Uiso 0.04500
C7 C 0.4281(4) 0.3248(1) 0.8335(1) 1.000 4 a ? d Uani 0.0382(5)
H7 H 0.2746 0.3277 0.8560 1.000 4 a ? calc Uiso 0.04600
C13 C 0.4642(4) 0.0781(1) 0.9863(1) 1.000 4 a ? d Uani 0.0412(5)
H13 H 0.4368 0.0319 1.0102 1.000 4 a ? calc Uiso 0.04900
C12 C 0.6720(4) 0.1190(1) 0.9956(1) 1.000 4 a ? d Uani 0.0400(5)
H12 H 0.7849 0.0996 1.0259 1.000 4 a ? calc Uiso 0.04800
C25 C 0.3465(5) 0.0969(1) 0.4306(2) 1.000 4 a ? d Uani 0.0477(6)
H25 H 0.3449 0.0755 0.3859 1.000 4 a ? calc Uiso 0.05700
C19 C 0.0175(5) 0.5639(1) 0.7286(2) 1.000 4 a ? d Uani 0.0472(6)
H19 H -0.0904 0.5979 0.7090 1.000 4 a ? calc Uiso 0.05700
C9 C 0.5171(4) 0.4083(1) 0.8211(2) 1.000 4 a ? d Uani 0.0422(6)
H9A H 0.5632 0.4304 0.8657 1.000 4 a ? calc Uiso 0.05100
H9B H 0.6551 0.4060 0.7917 1.000 4 a ? calc Uiso 0.05100
C2 C 0.2083(4) 0.2874(2) 0.7234(2) 1.000 4 a ? d Uani 0.0510(7)
H2 H 0.0864 0.3192 0.7380 1.000 4 a ? calc Uiso 0.06100
C17 C 0.3732(5) 0.4911(1) 0.7203(1) 1.000 4 a ? d Uani 0.0458(6)
H17 H 0.5039 0.4765 0.6946 1.000 4 a ? calc Uiso 0.05500
C5 C 0.5586(4) 0.1927(2) 0.6785(2) 1.000 4 a ? d Uani 0.0508(7)
H5 H 0.6788 0.1599 0.6646 1.000 4 a ? calc Uiso 0.06100
C6 C 0.5779(4) 0.2312(2) 0.7413(2) 1.000 4 a ? d Uani 0.0483(6)
H6 H 0.7114 0.2243 0.7683 1.000 4 a ? calc Uiso 0.05800
C3 C 0.1896(4) 0.2489(2) 0.6606(2) 1.000 4 a ? d Uani 0.0508(7)
H3 H 0.0544 0.2550 0.6342 1.000 4 a ? calc Uiso 0.06100
C18 C 0.2124(5) 0.5416(2) 0.6912(2) 1.000 4 a ? d Uani 0.0518(7)
H18 H 0.2359 0.5607 0.6461 1.000 4 a ? calc Uiso 0.06200
C23 C 0.1707(5) 0.1755(2) 0.5196(2) 1.000 4 a ? d Uani 0.0535(7)
H23 H 0.0468 0.2067 0.5337 1.000 4 a ? calc Uiso 0.06400
C24 C 0.1667(5) 0.1431(2) 0.4532(2) 1.000 4 a ? d Uani 0.0556(7)
H24 H 0.0409 0.1528 0.4237 1.000 4 a ? calc Uiso 0.06700
C26 C 0.5289(5) 0.0830(2) 0.4753(2) 1.000 4 a ? d Uani 0.0614(8)
H26 H 0.6519 0.0515 0.4609 1.000 4 a ? calc Uiso 0.07400
C27 C 0.5323(5) 0.1150(2) 0.5416(2) 1.000 4 a ? d Uani 0.0560(8)
H27 H 0.6573 0.1042 0.5711 1.000 4 a ? calc Uiso 0.06700



loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N8 H8 . . 0.8600 no
N8 C10 . . 1.385(3) no
N8 C7 . . 1.453(3) no
C10 C11 . . 1.394(3) no
C10 C15 . . 1.399(3) no
C1 C7 . . 1.516(4) no
C1 C2 . . 1.383(3) no
C1 C6 . . 1.386(3) no
C4 C22 . . 1.490(3) no
C4 C5 . . 1.384(3) no
C4 C3 . . 1.390(3) no
C11 H11 . . 0.9300 no
C11 C12 . . 1.375(3) no
C15 H15 . . 0.9300 no
C15 C14 . . 1.380(3) no
C22 C23 . . 1.384(4) no
C22 C27 . . 1.390(3) no
C16 C21 . . 1.392(3) no
C16 C9 . . 1.505(3) no
C16 C17 . . 1.385(4) no
C21 H21 . . 0.9300 no
C21 C20 . . 1.378(3) no
C20 H20 . . 0.9300 no
C20 C19 . . 1.379(4) no
C14 H14 . . 0.9300 no
C14 C13 . . 1.378(3) no
C7 H7 . . 0.9800 no
C7 C9 . . 1.543(3) no
C13 H13 . . 0.9300 no
C13 C12 . . 1.394(4) no
C12 H12 . . 0.9300 no
C25 H25 . . 0.9300 no
C25 C24 . . 1.371(4) no
C25 C26 . . 1.371(4) no
C19 H19 . . 0.9300 no
C19 C18 . . 1.381(4) no
C9 H9A . . 0.9700 no
C9 H9B . . 0.9700 no
C2 H2 . . 0.9300 no
C2 C3 . . 1.375(4) no
C17 H17 . . 0.9300 no
C17 C18 . . 1.384(4) no
C5 H5 . . 0.9300 no
C5 C6 . . 1.375(4) no
C6 H6 . . 0.9300 no
C3 H3 . . 0.9300 no
C18 H18 . . 0.9300 no
C23 H23 . . 0.9300 no
C23 C24 . . 1.386(4) no
C24 H24 . . 0.9300 no
C26 H26 . . 0.9300 no
C26 C27 . . 1.380(4) no
C27 H27 . . 0.9300 no

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C10 N8 H8 . . . 118.20 no
C10 N8 C7 . . . 123.60(18) no
C7 N8 H8 . . . 118.20 no
N8 C10 C11 . . . 119.2(2) no
N8 C10 C15 . . . 122.5(2) no
C11 C10 C15 . . . 118.3(2) no
C2 C1 C7 . . . 121.9(2) no
C2 C1 C6 . . . 116.4(2) no
C6 C1 C7 . . . 121.8(2) no
C5 C4 C22 . . . 121.7(2) no
C5 C4 C3 . . . 115.8(2) no
C3 C4 C22 . . . 122.5(2) no
C10 C11 H11 . . . 119.60 no
C12 C11 C10 . . . 120.8(2) no
C12 C11 H11 . . . 119.60 no
C10 C15 H15 . . . 119.90 no
C14 C15 C10 . . . 120.2(2) no
C14 C15 H15 . . . 119.90 no
C23 C22 C4 . . . 122.3(2) no
C23 C22 C27 . . . 116.3(2) no
C27 C22 C4 . . . 121.4(2) no
C21 C16 C9 . . . 119.9(2) no
C17 C16 C21 . . . 117.8(2) no
C17 C16 C9 . . . 122.3(2) no
C16 C21 H21 . . . 119.30 no
C20 C21 C16 . . . 121.4(2) no
C20 C21 H21 . . . 119.30 no
C21 C20 H20 . . . 120.00 no
C21 C20 C19 . . . 120.0(2) no
C19 C20 H20 . . . 120.00 no
C15 C14 H14 . . . 119.20 no
C13 C14 C15 . . . 121.5(2) no
C13 C14 H14 . . . 119.20 no
N8 C7 C1 . . . 112.44(18) no
N8 C7 H7 . . . 108.50 no
N8 C7 C9 . . . 107.07(18) no
C1 C7 H7 . . . 108.50 no
C1 C7 C9 . . . 111.8(2) no
C9 C7 H7 . . . 108.50 no
C14 C13 H13 . . . 120.80 no
C14 C13 C12 . . . 118.3(2) no
C12 C13 H13 . . . 120.80 no
C11 C12 C13 . . . 120.9(2) no
C11 C12 H12 . . . 119.60 no
C13 C12 H12 . . . 119.60 no
C24 C25 H25 . . . 120.70 no
C24 C25 C26 . . . 118.6(3) no
C26 C25 H25 . . . 120.70 no
C20 C19 H19 . . . 120.30 no
C18 C19 C20 . . . 119.4(2) no
C18 C19 H19 . . . 120.30 no
C16 C9 C7 . . . 114.56(18) no
C16 C9 H9A . . . 108.60 no
C16 C9 H9B . . . 108.60 no
C7 C9 H9A . . . 108.60 no
C7 C9 H9B . . . 108.60 no
H9A C9 H9B . . . 107.60 no
C1 C2 H2 . . . 119.10 no
C3 C2 C1 . . . 121.8(2) no
C3 C2 H2 . . . 119.10 no
C16 C17 H17 . . . 119.50 no
C18 C17 C16 . . . 121.0(3) no
C18 C17 H17 . . . 119.50 no
C4 C5 H5 . . . 118.90 no
C6 C5 C4 . . . 122.2(2) no
C6 C5 H5 . . . 118.90 no
C1 C6 H6 . . . 119.10 no
C5 C6 C1 . . . 121.7(2) no
C5 C6 H6 . . . 119.10 no
C4 C3 H3 . . . 119.00 no
C2 C3 C4 . . . 122.1(2) no
C2 C3 H3 . . . 119.00 no
C19 C18 C17 . . . 120.3(3) no
C19 C18 H18 . . . 119.80 no
C17 C18 H18 . . . 119.80 no
C22 C23 H23 . . . 119.00 no
C22 C23 C24 . . . 121.9(2) no
C24 C23 H23 . . . 119.00 no
C25 C24 C23 . . . 120.6(3) no
C25 C24 H24 . . . 119.70 no
C23 C24 H24 . . . 119.70 no
C25 C26 H26 . . . 119.60 no
C25 C26 C27 . . . 120.8(3) no
C27 C26 H26 . . . 119.60 no
C22 C27 H27 . . . 119.10 no
C26 C27 C22 . . . 121.8(2) no
C26 C27 H27 . . . 119.10 no

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N8 C10 C11 C12 . . . . 178.7(2) no
N8 C10 C15 C14 . . . . -178.9(2) no
N8 C7 C9 C16 . . . . -165.4(2) no
C10 N8 C7 C1 . . . . -69.2(3) no
C10 N8 C7 C9 . . . . 167.7(2) no
C10 C11 C12 C13 . . . . 0.7(3) no
C10 C15 C14 C13 . . . . -0.4(4) no
C1 C7 C9 C16 . . . . 71.0(3) no
C1 C2 C3 C4 . . . . -0.8(4) no
C4 C22 C23 C24 . . . . 176.3(2) no
C4 C22 C27 C26 . . . . -176.0(3) no
C4 C5 C6 C1 . . . . 0.9(4) no
C11 C10 C15 C14 . . . . 1.2(3) no
C15 C10 C11 C12 . . . . -1.3(3) no
C15 C14 C13 C12 . . . . -0.3(4) no
C22 C4 C5 C6 . . . . 176.3(2) no
C22 C4 C3 C2 . . . . -176.3(2) no
C22 C23 C24 C25 . . . . 0.0(5) no
C16 C21 C20 C19 . . . . 0.0(3) no
C16 C17 C18 C19 . . . . 0.1(4) no
C21 C16 C9 C7 . . . . 68.6(3) no
C21 C16 C17 C18 . . . . 0.0(3) no
C21 C20 C19 C18 . . . . 0.1(3) no
C20 C19 C18 C17 . . . . -0.1(4) no
C14 C13 C12 C11 . . . . 0.1(3) no
C7 N8 C10 C11 . . . . 179.8(2) no
C7 N8 C10 C15 . . . . -0.2(3) no
C7 C1 C2 C3 . . . . 177.8(3) no
C7 C1 C6 C5 . . . . -177.8(2) no
C25 C26 C27 C22 . . . . -0.6(5) no
C9 C16 C21 C20 . . . . 178.4(2) no
C9 C16 C17 C18 . . . . -178.4(2) no
C2 C1 C7 N8 . . . . 157.0(2) no
C2 C1 C7 C9 . . . . -82.5(3) no
C2 C1 C6 C5 . . . . 0.7(4) no
C17 C16 C21 C20 . . . . 0.0(3) no
C17 C16 C9 C7 . . . . -113.0(3) no
C5 C4 C22 C23 . . . . -175.1(3) no
C5 C4 C22 C27 . . . . 2.0(3) no
C5 C4 C3 C2 . . . . 2.3(4) no
C6 C1 C7 N8 . . . . -24.6(3) no
C6 C1 C7 C9 . . . . 95.9(3) no
C6 C1 C2 C3 . . . . -0.7(4) no
C3 C4 C22 C23 . . . . 3.5(3) no
C3 C4 C22 C27 . . . . -179.5(3) no
C3 C4 C5 C6 . . . . -2.3(4) no
C23 C22 C27 C26 . . . . 1.2(4) no
C24 C25 C26 C27 . . . . -0.3(5) no
C26 C25 C24 C23 . . . . 0.6(4) no
C27 C22 C23 C24 . . . . -0.9(4) no
####################################################################### 
# 
# 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_tx9737
_database_code_depnum_ccdc_archive 'CCDC 2122657'
loop_
_audit_author_name
_audit_author_address
'Wang Yi-Zhan'
; Institute of Chemistry,Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-11-17 deposited with the CCDC.	2023-05-15 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2018/3
_audit_creation_date             2021-11-16
_chemical_formula_sum            'C20 H17 N O'
_chemical_formula_weight         287.350
_refine_ls_R_factor_all          0.055
_cell_length_a                   14.4749(4)
_cell_length_b                   5.5880(1)
_cell_length_c                   18.3790(5)
_cell_angle_alpha                90.000
_cell_angle_beta                 103.172(3)
_cell_angle_gamma                90.000
_cell_volume                     1447.5(1)
_cell_formula_units_Z            4
_symmetry_int_tables_number      14
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  -P_2ybc

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z

loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
O ? 1.200
N ? 1.200
H ? 1.200
C ? 1.200


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_attached_hydrogens
_atom_site_calc_flag
_atom_site_thermal_displace_type
_atom_site_u_iso_or_equiv
O9 O 0.2753(1) 0.7624(2) 0.2090(1) 1.000 4 e ? d Uani 0.0336(3)
N2 N 0.3835(1) 0.3338(3) 0.2574(1) 1.000 4 e ? d Uani 0.0371(4)
H2 H 0.4294 0.2375 0.2754 1.000 4 e ? calc Uiso 0.04500
C3 C 0.3937(1) 0.4655(3) 0.1965(1) 1.000 4 e ? d Uani 0.0286(3)
C8 C 0.3432(1) 0.6756(3) 0.1723(1) 1.000 4 e ? d Uani 0.0281(3)
C10 C 0.1983(1) 0.6074(3) 0.2035(1) 1.000 4 e ? d Uani 0.0298(4)
C4 C 0.4609(1) 0.3921(3) 0.1566(1) 1.000 4 e ? d Uani 0.0307(4)
H4 H 0.4954 0.2527 0.1707 1.000 4 e ? calc Uiso 0.03700
C17 C 0.2606(1) 0.4450(3) 0.4165(1) 1.000 4 e ? d Uani 0.0310(4)
C15 C 0.2105(1) 0.3955(3) 0.2445(1) 1.000 4 e ? d Uani 0.0304(4)
C11 C 0.1114(1) 0.6719(3) 0.1585(1) 1.000 4 e ? d Uani 0.0338(4)
H11 H 0.1050 0.8137 0.1313 1.000 4 e ? calc Uiso 0.04100
C7 C 0.3596(1) 0.8060(3) 0.1126(1) 1.000 4 e ? d Uani 0.0332(4)
H7 H 0.3253 0.9453 0.0979 1.000 4 e ? calc Uiso 0.04000
C14 C 0.1320(1) 0.2491(3) 0.2395(1) 1.000 4 e ? d Uani 0.0336(4)
H14 H 0.1383 0.1068 0.2664 1.000 4 e ? calc Uiso 0.04000
C6 C 0.4268(1) 0.7309(3) 0.0744(1) 1.000 4 e ? d Uani 0.0367(4)
H6 H 0.4381 0.8192 0.0344 1.000 4 e ? calc Uiso 0.04400
C1 C 0.3057(1) 0.3351(3) 0.2956(1) 1.000 4 e ? d Uani 0.0318(4)
H1 H 0.3003 0.1714 0.3133 1.000 4 e ? calc Uiso 0.03800
C18 C 0.1881(1) 0.5977(3) 0.4216(1) 1.000 4 e ? d Uani 0.0351(4)
H18 H 0.1791 0.7364 0.3930 1.000 4 e ? calc Uiso 0.04200
C13 C 0.0444(1) 0.3108(3) 0.1952(1) 1.000 4 e ? d Uani 0.0360(4)
H13 H -0.0075 0.2104 0.1926 1.000 4 e ? calc Uiso 0.04300
C12 C 0.0341(1) 0.5222(3) 0.1547(1) 1.000 4 e ? d Uani 0.0358(4)
H12 H -0.0247 0.5636 0.1249 1.000 4 e ? calc Uiso 0.04300
C5 C 0.4767(1) 0.5224(3) 0.0969(1) 1.000 4 e ? d Uani 0.0350(4)
H5 H 0.5215 0.4695 0.0714 1.000 4 e ? calc Uiso 0.04200
C22 C 0.2712(1) 0.2371(3) 0.4593(1) 1.000 4 e ? d Uani 0.0380(4)
H22 H 0.3196 0.1305 0.4564 1.000 4 e ? calc Uiso 0.04600
C20 C 0.1389(1) 0.3434(4) 0.5111(1) 1.000 4 e ? d Uani 0.0391(4)
H20 H 0.0985 0.3109 0.5426 1.000 4 e ? calc Uiso 0.04700
C16 C 0.3268(1) 0.4958(3) 0.3654(1) 1.000 4 e ? d Uani 0.0337(4)
H16A H 0.3918 0.4703 0.3926 1.000 4 e ? calc Uiso 0.04000
H16B H 0.3204 0.6622 0.3500 1.000 4 e ? calc Uiso 0.04000
C19 C 0.1278(1) 0.5497(4) 0.4686(1) 1.000 4 e ? d Uani 0.0396(4)
H19 H 0.0797 0.6570 0.4715 1.000 4 e ? calc Uiso 0.04800
C21 C 0.2111(1) 0.1854(3) 0.5062(1) 1.000 4 e ? d Uani 0.0403(4)
H21 H 0.2191 0.0453 0.5343 1.000 4 e ? calc Uiso 0.04800



loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O9 C10 . . 1.397(2) no
O9 C8 . . 1.3999(19) no
N2 C3 . . 1.375(2) no
N2 C1 . . 1.457(2) no
C3 C8 . . 1.401(2) no
C3 C4 . . 1.407(2) no
C8 C7 . . 1.382(2) no
C10 C11 . . 1.386(2) no
C10 C15 . . 1.393(2) no
C4 C5 . . 1.378(2) no
C17 C18 . . 1.373(2) no
C17 C22 . . 1.392(2) no
C17 C16 . . 1.514(2) no
C15 C14 . . 1.386(2) no
C15 C1 . . 1.518(2) no
C11 C12 . . 1.386(3) no
C7 C6 . . 1.388(2) no
C14 C13 . . 1.387(2) no
C6 C5 . . 1.383(3) no
C1 C16 . . 1.539(2) no
C18 C19 . . 1.386(2) no
C13 C12 . . 1.386(3) no
C22 C21 . . 1.388(3) no
C20 C19 . . 1.382(3) no
C20 C21 . . 1.386(3) no

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C10 O9 C8 . . . 112.73(12) no
C3 N2 C1 . . . 128.84(14) no
N2 C3 C8 . . . 124.22(15) no
N2 C3 C4 . . . 118.90(15) no
C8 C3 C4 . . . 116.84(15) no
C7 C8 O9 . . . 117.79(15) no
C7 C8 C3 . . . 121.51(15) no
O9 C8 C3 . . . 120.69(14) no
C11 C10 C15 . . . 121.99(16) no
C11 C10 O9 . . . 118.85(15) no
C15 C10 O9 . . . 119.14(14) no
C5 C4 C3 . . . 121.38(16) no
C18 C17 C22 . . . 117.88(16) no
C18 C17 C16 . . . 121.88(16) no
C22 C17 C16 . . . 120.23(15) no
C14 C15 C10 . . . 117.71(15) no
C14 C15 C1 . . . 121.60(15) no
C10 C15 C1 . . . 120.63(15) no
C10 C11 C12 . . . 119.07(16) no
C8 C7 C6 . . . 120.59(17) no
C15 C14 C13 . . . 121.22(16) no
C5 C6 C7 . . . 118.82(16) no
N2 C1 C15 . . . 113.30(13) no
N2 C1 C16 . . . 112.10(14) no
C15 C1 C16 . . . 111.47(14) no
C17 C18 C19 . . . 121.50(17) no
C12 C13 C14 . . . 119.98(16) no
C13 C12 C11 . . . 120.02(16) no
C4 C5 C6 . . . 120.85(16) no
C21 C22 C17 . . . 121.36(17) no
C19 C20 C21 . . . 119.15(16) no
C17 C16 C1 . . . 112.00(14) no
C20 C19 C18 . . . 120.33(17) no
C20 C21 C22 . . . 119.77(17) no
