# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_222111
_database_code_depnum_ccdc_archive 'CCDC 2191120'
loop_
_audit_author_name
_audit_author_address
'Xiaowei Wu'
;Chinese Academy of Sciences Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2022-07-20 deposited with the CCDC.	2022-07-22 downloaded from the CCDC.
;
_audit_creation_date             2022-07-18
_audit_creation_method           'Materials Studio'
_symmetry_space_group_name_H-M   C2/M
_symmetry_Int_Tables_number      12
_symmetry_cell_setting           monoclinic
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z
-x,-y,-z
x,-y,z
x+1/2,y+1/2,z
-x+1/2,y+1/2,-z
-x+1/2,-y+1/2,-z
x+1/2,-y+1/2,z
_cell_length_a                   45.8744
_cell_length_b                   48.5738
_cell_length_c                   3.9355
_cell_angle_alpha                90.0000
_cell_angle_beta                 72.2987
_cell_angle_gamma                90.0000
_diffrn_measurement_device_type  'Rigaku SmartLab XRD'
_exptl_crystal_description       Py-OMe3P
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 -0.35868 -0.38013 2.62578 0.03415 Uani 1.00
C2 C -0.43753 -0.47471 3.06679 0.02714 Uani 1.00
C3 C -0.46877 -0.47464 3.28068 0.02472 Uani 1.00
C4 C -0.48479 -0.45006 3.39593 0.02930 Uani 1.00
C5 C -0.41819 -0.44935 2.96144 0.02591 Uani 1.00
C6 C -0.42753 -0.42681 2.79675 0.02912 Uani 1.00
C7 C -0.40874 -0.40366 2.69108 0.03096 Uani 1.00
C8 C -0.37948 -0.40295 2.73682 0.02866 Uani 1.00
C9 C -0.36987 -0.42556 2.89472 0.03004 Uani 1.00
C10 C -0.38893 -0.44846 3.00703 0.02898 Uani 1.00
C11 C -0.36299 -0.35774 2.46542 0.03574 Uani 1.00
C12 C -0.33941 -0.33588 2.36957 0.03373 Uani 1.00
C13 C -0.31020 -0.33978 2.40784 0.04720 Uani 1.00
C14 C -0.34624 -0.31063 2.23748 0.03715 Uani 1.00
C15 C -0.71174 -0.31878 4.68436 0.00000 Uiso 1.00
C16 C -0.70470 -0.29338 4.81134 0.00000 Uiso 1.00
C17 C -0.67558 -0.28955 4.85094 0.00000 Uiso 1.00
C18 C -0.75711 -0.72351 5.13854 0.00000 Uiso 1.00
C19 C -0.77956 -0.74430 5.23660 0.00000 Uiso 1.00
C20 C -0.72777 -0.72903 4.90520 0.00000 Uiso 1.00
O21 O -0.80913 -0.73975 5.47683 0.00000 Uiso 1.00
C22 C -0.81666 -0.71324 5.63758 0.00000 Uiso 1.00
H23 H -0.47421 -0.43019 3.33038 0.00000 Uiso 1.00
H24 H -0.44925 -0.42721 2.74534 0.00000 Uiso 1.00
H25 H -0.41707 -0.38695 2.56603 0.00000 Uiso 1.00
H26 H -0.34758 -0.42510 2.93508 0.00000 Uiso 1.00
H27 H -0.38102 -0.46536 3.13551 0.00000 Uiso 1.00
H28 H -0.38389 -0.35440 2.39920 0.00000 Uiso 1.00
H29 H -0.30454 -0.35903 2.51148 0.00000 Uiso 1.00
H30 H -0.36847 -0.30722 2.20224 0.00000 Uiso 1.00
H31 H -0.73398 -0.32210 4.64937 0.00000 Uiso 1.00
H32 H -0.67001 -0.27018 4.95353 0.00000 Uiso 1.00
H33 H -0.76199 -0.70296 5.24484 0.00000 Uiso 1.00
H34 H -0.81615 -0.69733 5.43326 0.00000 Uiso 1.00
H35 H -0.80097 -0.70757 5.79233 0.00000 Uiso 1.00
H36 H -0.84020 -0.71395 5.82697 0.00000 Uiso 1.00
C37 C -0.57699 -0.50000 4.04132 0.02594 Uani 1.00
C38 C -0.51561 -0.50000 3.61136 0.02447 Uani 1.00
H39 H 0.39954 0.50000 2.21350 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 C8 1.441 . S
N1 C11 1.302 . D
C2 C3 1.425 . A
C2 C5 1.501 . S
C2 C37 1.400 2_455 A
C3 C4 1.403 . A
C3 C38 1.423 2_455 A
C4 H23 1.076 . S
C4 C4 1.386 2_455 A
C5 C6 1.404 . A
C5 C10 1.408 . A
C6 C7 1.401 . A
C6 H24 1.076 . S
C7 C8 1.408 . A
C7 H25 1.078 . S
C8 C9 1.398 . A
C9 C10 1.401 . A
C9 H26 1.082 . S
C10 H27 1.083 . S
C11 C12 1.480 . S
C11 H28 1.080 . S
C12 C13 1.406 . A
C12 C14 1.404 . A
C13 H29 1.083 . S
C13 C15 1.401 2_455 A
C14 H30 1.083 . S
C14 C17 1.400 2_455 A
C15 C16 1.405 . A
C15 H31 1.083 . S
C15 C13 1.401 2_455 A
C16 C17 1.403 . A
C16 C20 1.485 4_545 S
C17 H32 1.085 . S
C17 C14 1.400 2_455 A
C18 C19 1.410 . A
C18 C20 1.405 . A
C18 H33 1.079 . S
C19 O21 1.415 . S
C19 C20 1.410 7_335 A
C20 C16 1.485 4_545 S
C20 C19 1.410 7_335 A
O21 C22 1.430 . S
C22 H34 1.110 . S
C22 H35 1.110 . S
C22 H36 1.110 . S
C37 H39 1.084 1_447 S
C37 C2 1.400 2_455 A
C37 C2 1.400 3_445 A
C38 C3 1.423 2_455 A
C38 C3 1.423 3_445 A
C38 C38 1.434 2_455 A
H39 C37 1.084 1_663 S
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C8 N1 C11 127.25
C3 C2 C5 124.42
C3 C2 C37 118.8
C5 C2 C37 116.7
C2 C3 C4 121.81
C2 C3 C38 119.94
C4 C3 C38 118.25
C3 C4 H23 122.15
C3 C4 C4 121.67
H23 C4 C4 116.18
C2 C5 C6 121.99
C2 C5 C10 119.76
C6 C5 C10 118.13
C5 C6 C7 121.09
C5 C6 H24 120.2
C7 C6 H24 118.7
C6 C7 C8 120.41
C6 C7 H25 117.94
C8 C7 H25 121.61
N1 C8 C7 123.31
N1 C8 C9 118.03
C7 C8 C9 118.65
C8 C9 C10 120.88
C8 C9 H26 119.28
C10 C9 H26 119.82
C5 C10 C9 120.8
C5 C10 H27 120.27
C9 C10 H27 118.92
N1 C11 C12 121.04
N1 C11 H28 121.29
C12 C11 H28 117.67
C11 C12 C13 121.49
C11 C12 C14 119.52
C13 C12 C14 118.98
C12 C13 C15 120.47
C12 C13 H29 120.15
C15 C13 H29 119.38
C12 C14 C17 120.51
C12 C14 H30 120.39
C17 C14 H30 119.1
C13 C15 C16 120.44
C13 C15 H31 119.3
C16 C15 H31 120.24
C15 C16 C17 119.03
C15 C16 C20 120.58
C17 C16 C20 120.38
C14 C17 C16 120.54
C14 C17 H32 119.7
C16 C17 H32 119.75
C19 C18 C20 121.13
C19 C18 H33 120.55
C20 C18 H33 118.32
C18 C19 O21 122.89
C18 C19 C20 118.9
O21 C19 C20 118.2
C16 C20 C18 119.43
C16 C20 C19 120.6
C18 C20 C19 119.97
C19 O21 C22 119.32
O21 C22 H34 110.93
O21 C22 H35 110.89
O21 C22 H36 108.89
H34 C22 H35 110.51
H34 C22 H36 108.04
H35 C22 H36 107.46
C2 C37 H39 118.7
C2 C37 C2 122.6
H39 C37 C2 118.7
C3 C38 C38 120.07
C3 C38 C3 119.85
C38 C38 C3 120.07
C8 N1 C11 127.25
C3 C2 C5 124.42
C3 C2 C37 118.8
C5 C2 C37 116.7
C2 C3 C4 121.81
C2 C3 C38 119.94
C4 C3 C38 118.25
C4 C4 C3 121.67
C4 C4 H23 116.18
C3 C4 H23 122.15
C2 C5 C6 121.99
C2 C5 C10 119.76
C6 C5 C10 118.13
C5 C6 C7 121.09
C5 C6 H24 120.2
C7 C6 H24 118.7
C6 C7 C8 120.41
C6 C7 H25 117.94
C8 C7 H25 121.61
N1 C8 C7 123.31
N1 C8 C9 118.03
C7 C8 C9 118.65
C8 C9 C10 120.88
C8 C9 H26 119.28
C10 C9 H26 119.82
C5 C10 C9 120.8
C5 C10 H27 120.27
C9 C10 H27 118.92
N1 C11 C12 121.04
N1 C11 H28 121.29
C12 C11 H28 117.67
C11 C12 C13 121.49
C11 C12 C14 119.52
C13 C12 C14 118.98
C12 C13 H29 120.15
C12 C13 C15 120.47
H29 C13 C15 119.38
C12 C14 H30 120.39
C12 C14 C17 120.51
H30 C14 C17 119.1
C13 C15 C16 120.44
C13 C15 H31 119.3
C16 C15 H31 120.24
C15 C16 C17 119.03
C15 C16 C20 120.58
C17 C16 C20 120.38
C14 C17 C16 120.54
C14 C17 H32 119.7
C16 C17 H32 119.75
C2 C37 H39 118.7
C2 C37 C2 122.6
H39 C37 C2 118.7
C38 C38 C3 120.07
C38 C38 C3 120.07
C3 C38 C3 119.85
C19 C18 C20 121.13
C19 C18 H33 120.55
C20 C18 H33 118.32
C18 C19 O21 122.89
C18 C19 C20 118.9
O21 C19 C20 118.2
C16 C20 C18 119.43
C16 C20 C19 120.6
C18 C20 C19 119.97
C19 O21 C22 119.32
O21 C22 H34 110.93
O21 C22 H35 110.89
O21 C22 H36 108.89
H34 C22 H35 110.51
H34 C22 H36 108.04
H35 C22 H36 107.46
C8 N1 C11 127.25
C37 C2 C3 118.8
C37 C2 C5 116.7
C3 C2 C5 124.42
C38 C3 C2 119.94
C38 C3 C4 118.25
C2 C3 C4 121.81
C3 C4 H23 122.15
C3 C4 C4 121.67
H23 C4 C4 116.18
C2 C5 C6 121.99
C2 C5 C10 119.76
C6 C5 C10 118.13
C5 C6 C7 121.09
C5 C6 H24 120.2
C7 C6 H24 118.7
C6 C7 C8 120.41
C6 C7 H25 117.94
C8 C7 H25 121.61
N1 C8 C7 123.31
N1 C8 C9 118.03
C7 C8 C9 118.65
C8 C9 C10 120.88
C8 C9 H26 119.28
C10 C9 H26 119.82
C5 C10 C9 120.8
C5 C10 H27 120.27
C9 C10 H27 118.92
N1 C11 C12 121.04
N1 C11 H28 121.29
C12 C11 H28 117.67
C11 C12 C13 121.49
C11 C12 C14 119.52
C13 C12 C14 118.98
C12 C13 H29 120.15
C12 C13 C15 120.47
H29 C13 C15 119.38
C12 C14 H30 120.39
C12 C14 C17 120.51
H30 C14 C17 119.1
C13 C15 C16 120.44
C13 C15 H31 119.3
C16 C15 H31 120.24
C15 C16 C17 119.03
C15 C16 C20 120.58
C17 C16 C20 120.38
C14 C17 C16 120.54
C14 C17 H32 119.7
C16 C17 H32 119.75
C19 C18 C20 121.13
C19 C18 H33 120.55
C20 C18 H33 118.32
C18 C19 O21 122.89
C18 C19 C20 118.9
O21 C19 C20 118.2
C16 C20 C18 119.43
C16 C20 C19 120.6
C18 C20 C19 119.97
C19 O21 C22 119.32
O21 C22 H34 110.93
O21 C22 H35 110.89
O21 C22 H36 108.89
H34 C22 H35 110.51
H34 C22 H36 108.04
H35 C22 H36 107.46
C8 N1 C11 127.25
C37 C2 C3 118.8
C37 C2 C5 116.7
C3 C2 C5 124.42
C38 C3 C2 119.94
C38 C3 C4 118.25
C2 C3 C4 121.81
C4 C4 C3 121.67
C4 C4 H23 116.18
C3 C4 H23 122.15
C2 C5 C6 121.99
C2 C5 C10 119.76
C6 C5 C10 118.13
C5 C6 C7 121.09
C5 C6 H24 120.2
C7 C6 H24 118.7
C6 C7 C8 120.41
C6 C7 H25 117.94
C8 C7 H25 121.61
N1 C8 C7 123.31
N1 C8 C9 118.03
C7 C8 C9 118.65
C8 C9 C10 120.88
C8 C9 H26 119.28
C10 C9 H26 119.82
C5 C10 C9 120.8
C5 C10 H27 120.27
C9 C10 H27 118.92
N1 C11 C12 121.04
N1 C11 H28 121.29
C12 C11 H28 117.67
C11 C12 C13 121.49
C11 C12 C14 119.52
C13 C12 C14 118.98
C12 C13 H29 120.15
C12 C13 C15 120.47
H29 C13 C15 119.38
C12 C14 H30 120.39
C12 C14 C17 120.51
H30 C14 C17 119.1
C13 C15 C16 120.44
C13 C15 H31 119.3
C16 C15 H31 120.24
C15 C16 C17 119.03
C15 C16 C20 120.58
C17 C16 C20 120.38
C14 C17 C16 120.54
C14 C17 H32 119.7
C16 C17 H32 119.75
C19 C18 C20 121.13
C19 C18 H33 120.55
C20 C18 H33 118.32
C18 C19 O21 122.89
C18 C19 C20 118.9
O21 C19 C20 118.2
C16 C20 C18 119.43
C16 C20 C19 120.6
C18 C20 C19 119.97
C19 O21 C22 119.32
O21 C22 H34 110.93
O21 C22 H35 110.89
O21 C22 H36 108.89
H34 C22 H35 110.51
H34 C22 H36 108.04
H35 C22 H36 107.46
