# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_L4
_database_code_depnum_ccdc_archive 'CCDC 2063064'
loop_
_audit_author_name
_audit_author_address
'Wen-Hua Sun '
;Institute of Chemistry Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-02-13 deposited with the CCDC.	2021-03-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H31 N O'
_chemical_formula_weight         397.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.267(3)
_cell_length_b                   20.240(4)
_cell_length_c                   9.2785(19)
_cell_angle_alpha                90
_cell_angle_beta                 109.14(3)
_cell_angle_gamma                90
_cell_volume                     2176.3(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6618
_cell_measurement_theta_min      2.0124
_cell_measurement_theta_max      27.4731

_exptl_crystal_description       plate
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_F_000             856
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.176
_exptl_crystal_size_mid          0.118
_exptl_crystal_size_min          0.061
_exptl_absorpt_coefficient_mu    0.072
_shelx_estimated_absorpt_T_min   0.987
_shelx_estimated_absorpt_T_max   0.996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8256
_exptl_absorpt_correction_T_max  1.0000

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Saturn724+ CCD'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14215
_diffrn_reflns_av_unetI/netI     0.0738
_diffrn_reflns_av_R_equivalents  0.0652
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.672
_diffrn_reflns_theta_max         27.449
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4943
_reflns_number_gt                4089
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0236P)²+5.0280P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4943
_refine_ls_number_parameters     275
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1278
_refine_ls_R_factor_gt           0.1050
_refine_ls_wR_factor_ref         0.1835
_refine_ls_wR_factor_gt          0.1718
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.48608(19) 0.46704(12) 0.6626(3) 0.0315(5) Uani 1 1 d . . . . .
H1 H 0.5275 0.4693 0.6064 0.047 Uiso 1 1 calc R U . . .
N1 N 0.3011(2) 0.47618(13) 0.3730(3) 0.0229(6) Uani 1 1 d . . . . .
H1A H 0.3055 0.4492 0.3007 0.027 Uiso 1 1 d R U . . .
C17 C 0.1659(3) 0.53780(15) 0.4372(3) 0.0230(6) Uani 1 1 d . . . . .
C11 C 0.1132(3) 0.38154(16) 0.3214(3) 0.0245(7) Uani 1 1 d . . . . .
H11 H 0.1122 0.4129 0.2448 0.029 Uiso 1 1 calc R U . . .
C18 C 0.2136(2) 0.52477(15) 0.3232(3) 0.0213(6) Uani 1 1 d . . . . .
C12 C 0.1991(2) 0.38545(15) 0.4638(3) 0.0212(6) Uani 1 1 d . . . . .
C7 C 0.2000(2) 0.33792(15) 0.5762(3) 0.0208(6) Uani 1 1 d . . . . .
C10 C 0.0288(3) 0.33262(16) 0.2894(4) 0.0270(7) Uani 1 1 d . . . . .
H10 H -0.0295 0.3311 0.1923 0.032 Uiso 1 1 calc R U . . .
C6 C 0.2878(2) 0.34384(15) 0.7300(3) 0.0225(6) Uani 1 1 d . . . . .
C5 C 0.3858(3) 0.38324(16) 0.7509(3) 0.0243(7) Uani 1 1 d . . . . .
C13 C 0.2863(3) 0.44258(15) 0.5079(3) 0.0226(6) Uani 1 1 d . . . . .
C9 C 0.0303(3) 0.28616(16) 0.3995(4) 0.0268(7) Uani 1 1 d . . . . .
H9 H -0.0277 0.2531 0.3787 0.032 Uiso 1 1 calc R U . . .
C19 C 0.1800(3) 0.55808(15) 0.1843(3) 0.0244(7) Uani 1 1 d . . . . .
C23 C 0.2294(3) 0.54062(17) 0.0597(4) 0.0294(7) Uani 1 1 d . . . . .
H23A H 0.3113 0.5278 0.1067 0.035 Uiso 1 1 calc R U . . .
H23B H 0.2266 0.5801 -0.0045 0.035 Uiso 1 1 calc R U . . .
C14 C 0.4045(3) 0.41477(16) 0.6110(4) 0.0246(7) Uani 1 1 d . . . . .
C25 C 0.4504(3) 0.36381(17) 0.5202(4) 0.0280(7) Uani 1 1 d . . . . .
H25A H 0.3893 0.3306 0.4765 0.034 Uiso 1 1 calc R U . . .
H25B H 0.4641 0.3870 0.4338 0.034 Uiso 1 1 calc R U . . .
C1 C 0.2728(3) 0.31327(16) 0.8576(4) 0.0279(7) Uani 1 1 d . . . . .
H1B H 0.2081 0.2852 0.8441 0.033 Uiso 1 1 calc R U . . .
C22 C 0.0807(3) 0.58535(16) 0.4141(4) 0.0286(7) Uani 1 1 d . . . . .
H22 H 0.0473 0.5946 0.4909 0.034 Uiso 1 1 calc R U . . .
C15 C 0.2287(3) 0.49836(15) 0.5785(3) 0.0228(6) Uani 1 1 d . . . . .
H15 H 0.1711 0.4778 0.6200 0.027 Uiso 1 1 calc R U . . .
C20 C 0.0940(3) 0.60569(16) 0.1642(4) 0.0311(7) Uani 1 1 d . . . . .
H20 H 0.0682 0.6295 0.0709 0.037 Uiso 1 1 calc R U . . .
C3 C 0.4447(3) 0.36358(19) 1.0231(4) 0.0362(8) Uani 1 1 d . . . . .
H3 H 0.4974 0.3712 1.1226 0.043 Uiso 1 1 calc R U . . .
C21 C 0.0449(3) 0.61931(17) 0.2761(4) 0.0338(8) Uani 1 1 d . . . . .
H21 H -0.0135 0.6521 0.2583 0.041 Uiso 1 1 calc R U . . .
C16 C 0.3074(3) 0.54489(17) 0.6992(4) 0.0309(7) Uani 1 1 d . . . . .
H16A H 0.3603 0.5677 0.6563 0.046 Uiso 1 1 calc R U . . .
H16B H 0.3520 0.5191 0.7885 0.046 Uiso 1 1 calc R U . . .
H16C H 0.2601 0.5775 0.7296 0.046 Uiso 1 1 calc R U . . .
C8 C 0.1167(3) 0.28810(15) 0.5403(4) 0.0244(7) Uani 1 1 d . . . . .
H8 H 0.1193 0.2549 0.6137 0.029 Uiso 1 1 calc R U . . .
C4 C 0.4625(3) 0.39328(18) 0.8972(4) 0.0335(8) Uani 1 1 d . . . . .
H4 H 0.5280 0.4208 0.9115 0.040 Uiso 1 1 calc R U . . .
C26 C 0.5610(3) 0.32737(19) 0.6098(4) 0.0390(9) Uani 1 1 d . . . . .
H26A H 0.6204 0.3599 0.6649 0.047 Uiso 1 1 calc R U . . .
H26B H 0.5454 0.2982 0.6863 0.047 Uiso 1 1 calc R U . . .
C24 C 0.1641(3) 0.48435(19) -0.0406(4) 0.0404(9) Uani 1 1 d . . . . .
H24A H 0.2044 0.4712 -0.1114 0.061 Uiso 1 1 calc R U . . .
H24B H 0.0858 0.4990 -0.0987 0.061 Uiso 1 1 calc R U . . .
H24C H 0.1599 0.4466 0.0236 0.061 Uiso 1 1 calc R U . . .
C2 C 0.3499(3) 0.32303(18) 1.0030(4) 0.0340(8) Uani 1 1 d . . . . .
H2 H 0.3380 0.3021 1.0882 0.041 Uiso 1 1 calc R U . . .
C27 C 0.6065(3) 0.28621(18) 0.5043(5) 0.0433(10) Uani 1 1 d . . . . .
H27A H 0.6258 0.3160 0.4317 0.052 Uiso 1 1 calc R U . . .
H27B H 0.5447 0.2560 0.4445 0.052 Uiso 1 1 calc R U . . .
C28 C 0.7133(4) 0.2454(2) 0.5891(6) 0.0636(14) Uani 1 1 d . . . . .
H28A H 0.7395 0.2211 0.5152 0.095 Uiso 1 1 calc R U . . .
H28B H 0.6939 0.2140 0.6575 0.095 Uiso 1 1 calc R U . . .
H28C H 0.7749 0.2748 0.6489 0.095 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C14 1.427(4) . ?
O1 H1 0.8400 . ?
N1 C18 1.416(4) . ?
N1 C13 1.487(4) . ?
N1 H1A 0.8800 . ?
C17 C22 1.385(4) . ?
C17 C18 1.392(4) . ?
C17 C15 1.512(4) . ?
C11 C10 1.392(4) . ?
C11 C12 1.396(4) . ?
C11 H11 0.9500 . ?
C18 C19 1.392(4) . ?
C12 C7 1.416(4) . ?
C12 C13 1.536(4) . ?
C7 C8 1.396(4) . ?
C7 C6 1.484(4) . ?
C10 C9 1.385(4) . ?
C10 H10 0.9500 . ?
C6 C1 1.401(4) . ?
C6 C5 1.403(4) . ?
C5 C4 1.389(5) . ?
C5 C14 1.529(4) . ?
C13 C14 1.557(4) . ?
C13 C15 1.583(4) . ?
C9 C8 1.387(4) . ?
C9 H9 0.9500 . ?
C19 C20 1.395(4) . ?
C19 C23 1.513(4) . ?
C23 C24 1.522(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C14 C25 1.550(4) . ?
C25 C26 1.529(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C1 C2 1.385(5) . ?
C1 H1B 0.9500 . ?
C22 C21 1.391(5) . ?
C22 H22 0.9500 . ?
C15 C16 1.537(4) . ?
C15 H15 1.0000 . ?
C20 C21 1.388(5) . ?
C20 H20 0.9500 . ?
C3 C2 1.384(5) . ?
C3 C4 1.394(5) . ?
C3 H3 0.9500 . ?
C21 H21 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C8 H8 0.9500 . ?
C4 H4 0.9500 . ?
C26 C27 1.523(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C2 H2 0.9500 . ?
C27 C28 1.530(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C14 O1 H1 109.5 . . ?
C18 N1 C13 107.7(2) . . ?
C18 N1 H1A 114.3 . . ?
C13 N1 H1A 114.4 . . ?
C22 C17 C18 119.9(3) . . ?
C22 C17 C15 130.2(3) . . ?
C18 C17 C15 109.6(3) . . ?
C10 C11 C12 121.4(3) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C19 C18 C17 122.7(3) . . ?
C19 C18 N1 126.9(3) . . ?
C17 C18 N1 110.3(3) . . ?
C11 C12 C7 118.6(3) . . ?
C11 C12 C13 122.6(3) . . ?
C7 C12 C13 118.6(3) . . ?
C8 C7 C12 119.1(3) . . ?
C8 C7 C6 122.0(3) . . ?
C12 C7 C6 118.8(3) . . ?
C9 C10 C11 119.8(3) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C1 C6 C5 118.6(3) . . ?
C1 C6 C7 121.5(3) . . ?
C5 C6 C7 119.8(3) . . ?
C4 C5 C6 119.6(3) . . ?
C4 C5 C14 121.7(3) . . ?
C6 C5 C14 118.7(3) . . ?
N1 C13 C12 112.7(2) . . ?
N1 C13 C14 109.7(2) . . ?
C12 C13 C14 108.5(2) . . ?
N1 C13 C15 102.5(2) . . ?
C12 C13 C15 106.3(2) . . ?
C14 C13 C15 117.1(2) . . ?
C10 C9 C8 119.8(3) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C18 C19 C20 116.1(3) . . ?
C18 C19 C23 121.5(3) . . ?
C20 C19 C23 122.3(3) . . ?
C19 C23 C24 112.3(3) . . ?
C19 C23 H23A 109.1 . . ?
C24 C23 H23A 109.1 . . ?
C19 C23 H23B 109.1 . . ?
C24 C23 H23B 109.1 . . ?
H23A C23 H23B 107.9 . . ?
O1 C14 C5 108.0(2) . . ?
O1 C14 C25 109.6(2) . . ?
C5 C14 C25 111.5(3) . . ?
O1 C14 C13 110.3(3) . . ?
C5 C14 C13 107.7(2) . . ?
C25 C14 C13 109.7(2) . . ?
C26 C25 C14 116.2(3) . . ?
C26 C25 H25A 108.2 . . ?
C14 C25 H25A 108.2 . . ?
C26 C25 H25B 108.2 . . ?
C14 C25 H25B 108.2 . . ?
H25A C25 H25B 107.4 . . ?
C2 C1 C6 121.6(3) . . ?
C2 C1 H1B 119.2 . . ?
C6 C1 H1B 119.2 . . ?
C17 C22 C21 118.7(3) . . ?
C17 C22 H22 120.6 . . ?
C21 C22 H22 120.6 . . ?
C17 C15 C16 109.1(3) . . ?
C17 C15 C13 100.8(2) . . ?
C16 C15 C13 118.7(3) . . ?
C17 C15 H15 109.2 . . ?
C16 C15 H15 109.2 . . ?
C13 C15 H15 109.2 . . ?
C21 C20 C19 122.1(3) . . ?
C21 C20 H20 119.0 . . ?
C19 C20 H20 119.0 . . ?
C2 C3 C4 119.9(3) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C20 C21 C22 120.5(3) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C9 C8 C7 121.2(3) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C5 C4 C3 120.9(3) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C27 C26 C25 111.2(3) . . ?
C27 C26 H26A 109.4 . . ?
C25 C26 H26A 109.4 . . ?
C27 C26 H26B 109.4 . . ?
C25 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C3 C2 C1 119.4(3) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C26 C27 C28 113.4(4) . . ?
C26 C27 H27A 108.9 . . ?
C28 C27 H27A 108.9 . . ?
C26 C27 H27B 108.9 . . ?
C28 C27 H27B 108.9 . . ?
H27A C27 H27B 107.7 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C22 C17 C18 C19 0.4(5) . . . . ?
C15 C17 C18 C19 -174.5(3) . . . . ?
C22 C17 C18 N1 178.2(3) . . . . ?
C15 C17 C18 N1 3.3(3) . . . . ?
C13 N1 C18 C19 -165.6(3) . . . . ?
C13 N1 C18 C17 16.7(3) . . . . ?
C10 C11 C12 C7 0.6(4) . . . . ?
C10 C11 C12 C13 -174.0(3) . . . . ?
C11 C12 C7 C8 1.2(4) . . . . ?
C13 C12 C7 C8 176.1(3) . . . . ?
C11 C12 C7 C6 -177.1(3) . . . . ?
C13 C12 C7 C6 -2.2(4) . . . . ?
C12 C11 C10 C9 -0.8(5) . . . . ?
C8 C7 C6 C1 -18.8(4) . . . . ?
C12 C7 C6 C1 159.4(3) . . . . ?
C8 C7 C6 C5 164.1(3) . . . . ?
C12 C7 C6 C5 -17.6(4) . . . . ?
C1 C6 C5 C4 -2.8(5) . . . . ?
C7 C6 C5 C4 174.4(3) . . . . ?
C1 C6 C5 C14 178.0(3) . . . . ?
C7 C6 C5 C14 -4.9(4) . . . . ?
C18 N1 C13 C12 85.6(3) . . . . ?
C18 N1 C13 C14 -153.4(2) . . . . ?
C18 N1 C13 C15 -28.3(3) . . . . ?
C11 C12 C13 N1 -23.0(4) . . . . ?
C7 C12 C13 N1 162.4(2) . . . . ?
C11 C12 C13 C14 -144.7(3) . . . . ?
C7 C12 C13 C14 40.7(3) . . . . ?
C11 C12 C13 C15 88.5(3) . . . . ?
C7 C12 C13 C15 -86.1(3) . . . . ?
C11 C10 C9 C8 -0.9(5) . . . . ?
C17 C18 C19 C20 -0.4(4) . . . . ?
N1 C18 C19 C20 -177.8(3) . . . . ?
C17 C18 C19 C23 -177.0(3) . . . . ?
N1 C18 C19 C23 5.6(5) . . . . ?
C18 C19 C23 C24 85.8(4) . . . . ?
C20 C19 C23 C24 -90.7(4) . . . . ?
C4 C5 C14 O1 -16.9(4) . . . . ?
C6 C5 C14 O1 162.4(3) . . . . ?
C4 C5 C14 C25 103.5(4) . . . . ?
C6 C5 C14 C25 -77.2(3) . . . . ?
C4 C5 C14 C13 -136.0(3) . . . . ?
C6 C5 C14 C13 43.2(4) . . . . ?
N1 C13 C14 O1 60.1(3) . . . . ?
C12 C13 C14 O1 -176.3(2) . . . . ?
C15 C13 C14 O1 -56.0(3) . . . . ?
N1 C13 C14 C5 177.8(2) . . . . ?
C12 C13 C14 C5 -58.7(3) . . . . ?
C15 C13 C14 C5 61.6(3) . . . . ?
N1 C13 C14 C25 -60.7(3) . . . . ?
C12 C13 C14 C25 62.8(3) . . . . ?
C15 C13 C14 C25 -176.9(2) . . . . ?
O1 C14 C25 C26 63.8(4) . . . . ?
C5 C14 C25 C26 -55.6(4) . . . . ?
C13 C14 C25 C26 -174.9(3) . . . . ?
C5 C6 C1 C2 2.3(5) . . . . ?
C7 C6 C1 C2 -174.8(3) . . . . ?
C18 C17 C22 C21 -0.1(5) . . . . ?
C15 C17 C22 C21 173.5(3) . . . . ?
C22 C17 C15 C16 -68.6(4) . . . . ?
C18 C17 C15 C16 105.6(3) . . . . ?
C22 C17 C15 C13 165.7(3) . . . . ?
C18 C17 C15 C13 -20.1(3) . . . . ?
N1 C13 C15 C17 28.5(3) . . . . ?
C12 C13 C15 C17 -90.0(3) . . . . ?
C14 C13 C15 C17 148.5(2) . . . . ?
N1 C13 C15 C16 -90.6(3) . . . . ?
C12 C13 C15 C16 150.9(3) . . . . ?
C14 C13 C15 C16 29.5(4) . . . . ?
C18 C19 C20 C21 0.2(5) . . . . ?
C23 C19 C20 C21 176.8(3) . . . . ?
C19 C20 C21 C22 0.0(5) . . . . ?
C17 C22 C21 C20 -0.1(5) . . . . ?
C10 C9 C8 C7 2.8(5) . . . . ?
C12 C7 C8 C9 -3.0(4) . . . . ?
C6 C7 C8 C9 175.2(3) . . . . ?
C6 C5 C4 C3 1.4(5) . . . . ?
C14 C5 C4 C3 -179.4(3) . . . . ?
C2 C3 C4 C5 0.5(6) . . . . ?
C14 C25 C26 C27 -172.0(3) . . . . ?
C4 C3 C2 C1 -1.0(6) . . . . ?
C6 C1 C2 C3 -0.4(5) . . . . ?
C25 C26 C27 C28 -176.6(3) . . . . ?

_refine_diff_density_max         0.224
_refine_diff_density_min         -0.197
_refine_diff_density_rms         0.050

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_L5
_database_code_depnum_ccdc_archive 'CCDC 2063180'
loop_
_audit_author_name
_audit_author_address
'Wen-Hua Sun '
;Institute of Chemistry Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-02-16 deposited with the CCDC.	2021-03-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H33 N O'
_chemical_formula_weight         411.56

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.4813(19)
_cell_length_b                   10.352(2)
_cell_length_c                   12.040(2)
_cell_angle_alpha                89.89(3)
_cell_angle_beta                 85.67(3)
_cell_angle_gamma                82.32(3)
_cell_volume                     1167.8(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3825
_cell_measurement_theta_min      2.6009
_cell_measurement_theta_max      27.4784

_exptl_crystal_description       block
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_F_000             444
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.381
_exptl_crystal_size_mid          0.303
_exptl_crystal_size_min          0.279
_exptl_absorpt_coefficient_mu    0.070
_shelx_estimated_absorpt_T_min   0.974
_shelx_estimated_absorpt_T_max   0.981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8555
_exptl_absorpt_correction_T_max  1.0000

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Saturn724+ CCD'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15234
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.622
_diffrn_reflns_theta_max         27.514
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             5303
_reflns_number_gt                5039
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0537P)²+0.5079P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5303
_refine_ls_number_parameters     285
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0568
_refine_ls_wR_factor_ref         0.1345
_refine_ls_wR_factor_gt          0.1323
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O -0.00360(10) 0.86078(10) 0.59844(9) 0.0364(2) Uani 1 1 d . . . . .
H1 H -0.0219 0.9410 0.5864 0.055 Uiso 1 1 calc R U . . .
N1 N 0.21893(12) 0.91408(10) 0.42796(9) 0.0285(2) Uani 1 1 d . . . . .
H1A H 0.2645 0.9785 0.4468 0.034 Uiso 1 1 d R U . . .
C13 C 0.23359(13) 0.79938(12) 0.50203(11) 0.0260(3) Uani 1 1 d . . . . .
C26 C 0.19649(15) 0.94325(13) 0.67506(12) 0.0323(3) Uani 1 1 d . . . . .
H26A H 0.2995 0.9199 0.6848 0.039 Uiso 1 1 calc R U . . .
H26B H 0.1862 1.0206 0.6264 0.039 Uiso 1 1 calc R U . . .
C12 C 0.38937(14) 0.75683(12) 0.52695(11) 0.0277(3) Uani 1 1 d . . . . .
C6 C 0.29265(15) 0.62481(12) 0.67952(11) 0.0309(3) Uani 1 1 d . . . . .
C14 C 0.14410(14) 0.82897(12) 0.61451(11) 0.0284(3) Uani 1 1 d . . . . .
C5 C 0.15999(15) 0.70418(12) 0.68335(11) 0.0298(3) Uani 1 1 d . . . . .
C18 C 0.25487(14) 0.86443(13) 0.31795(12) 0.0306(3) Uani 1 1 d . . . . .
C11 C 0.50462(15) 0.79906(14) 0.46571(13) 0.0341(3) Uani 1 1 d . . . . .
H11 H 0.4880 0.8598 0.4074 0.041 Uiso 1 1 calc R U . . .
C7 C 0.41519(15) 0.66715(12) 0.61300(12) 0.0311(3) Uani 1 1 d . . . . .
C15 C 0.19050(14) 0.68775(12) 0.42709(11) 0.0286(3) Uani 1 1 d . . . . .
H15 H 0.2501 0.6037 0.4434 0.034 Uiso 1 1 calc R U . . .
C4 C 0.04585(17) 0.66797(14) 0.74984(13) 0.0376(3) Uani 1 1 d . . . . .
H4 H -0.0438 0.7218 0.7538 0.045 Uiso 1 1 calc R U . . .
C19 C 0.30237(16) 0.93208(14) 0.22565(13) 0.0370(3) Uani 1 1 d . . . . .
C20 C 0.32692(18) 0.86136(17) 0.12589(13) 0.0441(4) Uani 1 1 d . . . . .
H20 H 0.3593 0.9041 0.0608 0.053 Uiso 1 1 calc R U . . .
C17 C 0.23803(14) 0.73310(13) 0.31307(11) 0.0301(3) Uani 1 1 d . . . . .
C27 C 0.12007(17) 0.98113(14) 0.78839(12) 0.0372(3) Uani 1 1 d . . . . .
H27A H 0.0157 0.9934 0.7816 0.045 Uiso 1 1 calc R U . . .
H27B H 0.1422 0.9092 0.8413 0.045 Uiso 1 1 calc R U . . .
C8 C 0.55610(16) 0.62366(14) 0.63596(14) 0.0404(4) Uani 1 1 d . . . . .
H8 H 0.5740 0.5641 0.6950 0.049 Uiso 1 1 calc R U . . .
C2 C 0.1911(2) 0.47299(15) 0.80381(14) 0.0461(4) Uani 1 1 d . . . . .
H2 H 0.2008 0.3935 0.8439 0.055 Uiso 1 1 calc R U . . .
C1 C 0.30552(19) 0.50779(14) 0.73910(13) 0.0400(4) Uani 1 1 d . . . . .
H1B H 0.3940 0.4522 0.7347 0.048 Uiso 1 1 calc R U . . .
C16 C 0.03377(16) 0.66580(15) 0.43070(14) 0.0389(3) Uani 1 1 d . . . . .
H16A H 0.0031 0.6380 0.5055 0.058 Uiso 1 1 calc R U . . .
H16B H 0.0228 0.5982 0.3763 0.058 Uiso 1 1 calc R U . . .
H16C H -0.0250 0.7472 0.4126 0.058 Uiso 1 1 calc R U . . .
C21 C 0.30615(18) 0.73021(17) 0.11701(13) 0.0427(4) Uani 1 1 d . . . . .
C22 C 0.26124(15) 0.66661(14) 0.21240(12) 0.0358(3) Uani 1 1 d . . . . .
H22 H 0.2465 0.5778 0.2085 0.043 Uiso 1 1 calc R U . . .
C10 C 0.64443(16) 0.75327(15) 0.48892(15) 0.0426(4) Uani 1 1 d . . . . .
H10 H 0.7223 0.7822 0.4461 0.051 Uiso 1 1 calc R U . . .
C24 C 0.3307(2) 1.07180(16) 0.23879(15) 0.0470(4) Uani 1 1 d . . . . .
H24A H 0.2381 1.1268 0.2569 0.056 Uiso 1 1 calc R U . . .
H24B H 0.3886 1.0761 0.3035 0.056 Uiso 1 1 calc R U . . .
C3 C 0.0621(2) 0.55306(16) 0.81080(13) 0.0453(4) Uani 1 1 d . . . . .
H3 H -0.0159 0.5298 0.8573 0.054 Uiso 1 1 calc R U . . .
C28 C 0.1630(2) 1.10554(15) 0.83478(13) 0.0453(4) Uani 1 1 d . . . . .
H28A H 0.2667 1.0916 0.8443 0.054 Uiso 1 1 calc R U . . .
H28B H 0.1453 1.1760 0.7799 0.054 Uiso 1 1 calc R U . . .
C9 C 0.66943(16) 0.66591(16) 0.57415(16) 0.0453(4) Uani 1 1 d . . . . .
H9 H 0.7645 0.6349 0.5903 0.054 Uiso 1 1 calc R U . . .
C29 C 0.0841(2) 1.14945(18) 0.94515(15) 0.0551(5) Uani 1 1 d . . . . .
H29A H -0.0187 1.1646 0.9364 0.083 Uiso 1 1 calc R U . . .
H29B H 0.1159 1.2304 0.9695 0.083 Uiso 1 1 calc R U . . .
H29C H 0.1040 1.0818 1.0010 0.083 Uiso 1 1 calc R U . . .
C23 C 0.3320(2) 0.6593(2) 0.00616(15) 0.0609(5) Uani 1 1 d . . . . .
H23A H 0.2724 0.7059 -0.0481 0.091 Uiso 1 1 calc R U . . .
H23B H 0.3076 0.5706 0.0151 0.091 Uiso 1 1 calc R U . . .
H23C H 0.4328 0.6554 -0.0204 0.091 Uiso 1 1 calc R U . . .
C25 C 0.4050(3) 1.1301(2) 0.14123(18) 0.0764(7) Uani 1 1 d . . . . .
H25A H 0.3451 1.1344 0.0781 0.115 Uiso 1 1 calc R U . . .
H25B H 0.4962 1.0761 0.1209 0.115 Uiso 1 1 calc R U . . .
H25C H 0.4224 1.2183 0.1606 0.115 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C14 1.4228(16) . ?
N1 C18 1.4221(18) . ?
N1 C13 1.4815(16) . ?
C13 C12 1.5356(18) . ?
C13 C14 1.5513(19) . ?
C13 C15 1.5818(18) . ?
C26 C27 1.522(2) . ?
C26 C14 1.5469(19) . ?
C12 C11 1.390(2) . ?
C12 C7 1.403(2) . ?
C6 C1 1.4025(19) . ?
C6 C5 1.405(2) . ?
C6 C7 1.476(2) . ?
C14 C5 1.5301(18) . ?
C5 C4 1.389(2) . ?
C18 C19 1.391(2) . ?
C18 C17 1.3917(19) . ?
C11 C10 1.396(2) . ?
C7 C8 1.400(2) . ?
C15 C17 1.506(2) . ?
C15 C16 1.5304(19) . ?
C4 C3 1.394(2) . ?
C19 C20 1.396(2) . ?
C19 C24 1.517(2) . ?
C20 C21 1.403(2) . ?
C17 C22 1.383(2) . ?
C27 C28 1.521(2) . ?
C8 C9 1.380(2) . ?
C2 C1 1.375(2) . ?
C2 C3 1.380(3) . ?
C21 C22 1.390(2) . ?
C21 C23 1.512(2) . ?
C10 C9 1.380(3) . ?
C24 C25 1.492(2) . ?
C28 C29 1.514(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C18 N1 C13 105.86(10) . . ?
N1 C13 C12 112.06(11) . . ?
N1 C13 C14 110.92(10) . . ?
C12 C13 C14 108.12(11) . . ?
N1 C13 C15 102.75(10) . . ?
C12 C13 C15 106.23(10) . . ?
C14 C13 C15 116.70(11) . . ?
C27 C26 C14 115.81(12) . . ?
C11 C12 C7 119.12(13) . . ?
C11 C12 C13 123.08(12) . . ?
C7 C12 C13 117.75(12) . . ?
C1 C6 C5 119.33(14) . . ?
C1 C6 C7 121.67(13) . . ?
C5 C6 C7 119.00(12) . . ?
O1 C14 C5 107.02(11) . . ?
O1 C14 C26 109.40(11) . . ?
C5 C14 C26 111.61(11) . . ?
O1 C14 C13 111.32(11) . . ?
C5 C14 C13 107.43(10) . . ?
C26 C14 C13 110.04(11) . . ?
C4 C5 C6 119.32(13) . . ?
C4 C5 C14 121.26(13) . . ?
C6 C5 C14 119.42(12) . . ?
C19 C18 C17 122.55(13) . . ?
C19 C18 N1 127.07(13) . . ?
C17 C18 N1 110.38(12) . . ?
C12 C11 C10 120.80(14) . . ?
C8 C7 C12 119.23(14) . . ?
C8 C7 C6 121.74(13) . . ?
C12 C7 C6 118.99(12) . . ?
C17 C15 C16 109.96(12) . . ?
C17 C15 C13 100.41(10) . . ?
C16 C15 C13 118.96(12) . . ?
C5 C4 C3 120.35(15) . . ?
C18 C19 C20 115.78(14) . . ?
C18 C19 C24 119.87(14) . . ?
C20 C19 C24 124.29(14) . . ?
C19 C20 C21 123.21(15) . . ?
C22 C17 C18 120.03(14) . . ?
C22 C17 C15 130.34(13) . . ?
C18 C17 C15 109.61(12) . . ?
C28 C27 C26 112.45(12) . . ?
C9 C8 C7 121.01(15) . . ?
C1 C2 C3 120.23(14) . . ?
C2 C1 C6 120.50(15) . . ?
C22 C21 C20 118.58(14) . . ?
C22 C21 C23 120.58(16) . . ?
C20 C21 C23 120.84(16) . . ?
C17 C22 C21 119.77(14) . . ?
C9 C10 C11 119.94(15) . . ?
C25 C24 C19 116.69(16) . . ?
C2 C3 C4 120.19(15) . . ?
C29 C28 C27 113.87(14) . . ?
C10 C9 C8 119.89(14) . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C18 N1 C13 C12 81.26(13) . . . . ?
C18 N1 C13 C14 -157.80(11) . . . . ?
C18 N1 C13 C15 -32.37(12) . . . . ?
N1 C13 C12 C11 -15.17(17) . . . . ?
C14 C13 C12 C11 -137.71(13) . . . . ?
C15 C13 C12 C11 96.30(14) . . . . ?
N1 C13 C12 C7 167.39(11) . . . . ?
C14 C13 C12 C7 44.84(15) . . . . ?
C15 C13 C12 C7 -81.14(14) . . . . ?
C27 C26 C14 O1 58.72(16) . . . . ?
C27 C26 C14 C5 -59.52(16) . . . . ?
C27 C26 C14 C13 -178.68(12) . . . . ?
N1 C13 C14 O1 60.66(14) . . . . ?
C12 C13 C14 O1 -176.10(10) . . . . ?
C15 C13 C14 O1 -56.52(14) . . . . ?
N1 C13 C14 C5 177.52(10) . . . . ?
C12 C13 C14 C5 -59.24(13) . . . . ?
C15 C13 C14 C5 60.34(14) . . . . ?
N1 C13 C14 C26 -60.80(14) . . . . ?
C12 C13 C14 C26 62.44(13) . . . . ?
C15 C13 C14 C26 -177.97(11) . . . . ?
C1 C6 C5 C4 2.8(2) . . . . ?
C7 C6 C5 C4 -177.06(13) . . . . ?
C1 C6 C5 C14 -177.43(12) . . . . ?
C7 C6 C5 C14 2.77(19) . . . . ?
O1 C14 C5 C4 -22.56(17) . . . . ?
C26 C14 C5 C4 97.10(15) . . . . ?
C13 C14 C5 C4 -142.20(13) . . . . ?
O1 C14 C5 C6 157.62(12) . . . . ?
C26 C14 C5 C6 -82.73(15) . . . . ?
C13 C14 C5 C6 37.97(16) . . . . ?
C13 N1 C18 C19 -157.08(14) . . . . ?
C13 N1 C18 C17 22.11(14) . . . . ?
C7 C12 C11 C10 0.1(2) . . . . ?
C13 C12 C11 C10 -177.36(13) . . . . ?
C11 C12 C7 C8 0.77(19) . . . . ?
C13 C12 C7 C8 178.32(12) . . . . ?
C11 C12 C7 C6 178.61(12) . . . . ?
C13 C12 C7 C6 -3.84(17) . . . . ?
C1 C6 C7 C8 -23.9(2) . . . . ?
C5 C6 C7 C8 155.87(13) . . . . ?
C1 C6 C7 C12 158.28(13) . . . . ?
C5 C6 C7 C12 -21.91(19) . . . . ?
N1 C13 C15 C17 30.16(12) . . . . ?
C12 C13 C15 C17 -87.68(12) . . . . ?
C14 C13 C15 C17 151.73(11) . . . . ?
N1 C13 C15 C16 -89.74(14) . . . . ?
C12 C13 C15 C16 152.43(12) . . . . ?
C14 C13 C15 C16 31.84(17) . . . . ?
C6 C5 C4 C3 -1.0(2) . . . . ?
C14 C5 C4 C3 179.18(13) . . . . ?
C17 C18 C19 C20 2.5(2) . . . . ?
N1 C18 C19 C20 -178.39(14) . . . . ?
C17 C18 C19 C24 -174.67(14) . . . . ?
N1 C18 C19 C24 4.4(2) . . . . ?
C18 C19 C20 C21 -0.1(2) . . . . ?
C24 C19 C20 C21 176.91(16) . . . . ?
C19 C18 C17 C22 -3.6(2) . . . . ?
N1 C18 C17 C22 177.14(12) . . . . ?
C19 C18 C17 C15 177.96(13) . . . . ?
N1 C18 C17 C15 -1.28(15) . . . . ?
C16 C15 C17 C22 -70.28(18) . . . . ?
C13 C15 C17 C22 163.52(14) . . . . ?
C16 C15 C17 C18 107.92(13) . . . . ?
C13 C15 C17 C18 -18.28(13) . . . . ?
C14 C26 C27 C28 -171.89(13) . . . . ?
C12 C7 C8 C9 -1.1(2) . . . . ?
C6 C7 C8 C9 -178.89(14) . . . . ?
C3 C2 C1 C6 0.0(2) . . . . ?
C5 C6 C1 C2 -2.3(2) . . . . ?
C7 C6 C1 C2 177.53(13) . . . . ?
C19 C20 C21 C22 -1.1(3) . . . . ?
C19 C20 C21 C23 178.89(17) . . . . ?
C18 C17 C22 C21 2.2(2) . . . . ?
C15 C17 C22 C21 -179.74(14) . . . . ?
C20 C21 C22 C17 0.1(2) . . . . ?
C23 C21 C22 C17 -179.96(15) . . . . ?
C12 C11 C10 C9 -0.6(2) . . . . ?
C18 C19 C24 C25 169.68(18) . . . . ?
C20 C19 C24 C25 -7.2(3) . . . . ?
C1 C2 C3 C4 1.8(2) . . . . ?
C5 C4 C3 C2 -1.3(2) . . . . ?
C26 C27 C28 C29 177.42(15) . . . . ?
C11 C10 C9 C8 0.2(2) . . . . ?
C7 C8 C9 C10 0.6(2) . . . . ?

_refine_diff_density_max         0.338
_refine_diff_density_min         -0.244
_refine_diff_density_rms         0.038

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_L5_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2063065'
loop_
_audit_author_name
_audit_author_address
'Wen-Hua Sun '
;Institute of Chemistry Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-02-13 deposited with the CCDC.	2021-03-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H23 N O'
_chemical_formula_weight         353.44

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.2698(19)
_cell_length_b                   18.914(4)
_cell_length_c                   21.689(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.87(3)
_cell_angle_gamma                90
_cell_volume                     3794.0(13)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    12037
_cell_measurement_theta_min      2.1536
_cell_measurement_theta_max      27.4847

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_F_000             1504
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.393
_exptl_crystal_size_mid          0.341
_exptl_crystal_size_min          0.183
_exptl_absorpt_coefficient_mu    0.075
_shelx_estimated_absorpt_T_min   0.971
_shelx_estimated_absorpt_T_max   0.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8428
_exptl_absorpt_correction_T_max  1.0000

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Saturn724+ CCD'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24614
_diffrn_reflns_av_unetI/netI     0.0632
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.430
_diffrn_reflns_theta_max         27.501
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             8656
_reflns_number_gt                7239
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0680P)²+9.8990P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8656
_refine_ls_number_parameters     487
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1291
_refine_ls_R_factor_gt           0.1071
_refine_ls_wR_factor_ref         0.2384
_refine_ls_wR_factor_gt          0.2185
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.4234(3) 0.69199(13) 0.28817(11) 0.0371(6) Uani 1 1 d . . . . .
N1 N 0.2561(3) 0.74877(15) 0.37319(14) 0.0323(6) Uani 1 1 d . . . . .
H1 H 0.1835 0.7741 0.3569 0.039 Uiso 1 1 calc R U . . .
C1 C 0.7781(4) 0.8734(3) 0.30544(19) 0.0513(11) Uani 1 1 d . . . . .
H1A H 0.8047 0.9195 0.3193 0.062 Uiso 1 1 calc R U . . .
O2 O 0.2316(3) 0.66046(13) 0.75382(11) 0.0381(6) Uani 1 1 d . . . . .
N2 N 0.2134(3) 0.77702(15) 0.67987(13) 0.0320(6) Uani 1 1 d . . . . .
H2A H 0.2122 0.7923 0.7182 0.038 Uiso 1 1 calc R U . . .
C2 C 0.8685(5) 0.8361(3) 0.2686(2) 0.0606(13) Uani 1 1 d . . . . .
H2 H 0.9578 0.8564 0.2587 0.073 Uiso 1 1 calc R U . . .
C3 C 0.8305(4) 0.7699(3) 0.24604(19) 0.0543(12) Uani 1 1 d . . . . .
H3 H 0.8932 0.7448 0.2209 0.065 Uiso 1 1 calc R U . . .
C4 C 0.7011(4) 0.7406(2) 0.26027(17) 0.0425(9) Uani 1 1 d . . . . .
H4 H 0.6723 0.6959 0.2437 0.051 Uiso 1 1 calc R U . . .
C5 C 0.6112(4) 0.77692(19) 0.29946(15) 0.0342(8) Uani 1 1 d . . . . .
C6 C 0.6489(4) 0.8438(2) 0.32232(17) 0.0404(9) Uani 1 1 d . . . . .
C7 C 0.5512(4) 0.88230(19) 0.36201(17) 0.0385(8) Uani 1 1 d . . . . .
C8 C 0.5740(5) 0.9537(2) 0.3779(2) 0.0559(11) Uani 1 1 d . . . . .
H8 H 0.6535 0.9783 0.3626 0.067 Uiso 1 1 calc R U . . .
C9 C 0.4826(6) 0.9887(2) 0.4153(3) 0.0668(14) Uani 1 1 d . . . . .
H9 H 0.5007 1.0367 0.4260 0.080 Uiso 1 1 calc R U . . .
C10 C 0.3660(5) 0.9546(2) 0.4373(2) 0.0611(12) Uani 1 1 d . . . . .
H10 H 0.3025 0.9792 0.4624 0.073 Uiso 1 1 calc R U . . .
C11 C 0.3411(4) 0.8838(2) 0.4225(2) 0.0487(10) Uani 1 1 d . . . . .
H11 H 0.2605 0.8602 0.4378 0.058 Uiso 1 1 calc R U . . .
C12 C 0.4326(4) 0.84745(18) 0.38570(17) 0.0346(7) Uani 1 1 d . . . . .
C13 C 0.4091(3) 0.76898(18) 0.37517(15) 0.0307(7) Uani 1 1 d . . . . .
C14 C 0.4767(3) 0.74201(18) 0.31683(15) 0.0301(7) Uani 1 1 d . . . . .
C15 C 0.4769(4) 0.72664(19) 0.43351(16) 0.0329(7) Uani 1 1 d . . . . .
H15 H 0.4721 0.7577 0.4706 0.040 Uiso 1 1 calc R U . . .
C16 C 0.6325(4) 0.7011(2) 0.43115(18) 0.0447(9) Uani 1 1 d . . . . .
H16A H 0.6967 0.7418 0.4278 0.067 Uiso 1 1 calc R U . . .
H16B H 0.6607 0.6747 0.4690 0.067 Uiso 1 1 calc R U . . .
H16C H 0.6399 0.6702 0.3952 0.067 Uiso 1 1 calc R U . . .
C17 C 0.3678(3) 0.66720(17) 0.43882(15) 0.0302(7) Uani 1 1 d . . . . .
C18 C 0.2444(3) 0.68284(18) 0.40126(15) 0.0306(7) Uani 1 1 d . . . . .
C19 C 0.1265(4) 0.63648(18) 0.39688(16) 0.0325(7) Uani 1 1 d . . . . .
C20 C 0.1382(4) 0.57622(19) 0.43382(17) 0.0374(8) Uani 1 1 d . . . . .
H20 H 0.0599 0.5437 0.4317 0.045 Uiso 1 1 calc R U . . .
C21 C 0.2581(4) 0.56103(19) 0.47358(16) 0.0350(8) Uani 1 1 d . . . . .
C22 C 0.3755(4) 0.60741(19) 0.47543(16) 0.0340(8) Uani 1 1 d . . . . .
H22 H 0.4597 0.5979 0.5016 0.041 Uiso 1 1 calc R U . . .
C23 C 0.2615(5) 0.4957(2) 0.5142(2) 0.0489(10) Uani 1 1 d . . . . .
H23A H 0.3538 0.4937 0.5389 0.073 Uiso 1 1 calc R U . . .
H23B H 0.1819 0.4978 0.5417 0.073 Uiso 1 1 calc R U . . .
H23C H 0.2508 0.4534 0.4881 0.073 Uiso 1 1 calc R U . . .
C24 C -0.0023(4) 0.6535(2) 0.35325(18) 0.0389(8) Uani 1 1 d . . . . .
H24A H 0.0332 0.6710 0.3140 0.047 Uiso 1 1 calc R U . . .
H24B H -0.0571 0.6924 0.3713 0.047 Uiso 1 1 calc R U . . .
C25 C -0.1049(5) 0.5928(2) 0.3386(2) 0.0556(11) Uani 1 1 d . . . . .
H25A H -0.1846 0.6089 0.3101 0.083 Uiso 1 1 calc R U . . .
H25B H -0.0530 0.5543 0.3195 0.083 Uiso 1 1 calc R U . . .
H25C H -0.1435 0.5758 0.3769 0.083 Uiso 1 1 calc R U . . .
C26 C 0.5995(4) 0.5474(2) 0.64681(18) 0.0412(9) Uani 1 1 d . . . . .
H26 H 0.6746 0.5512 0.6193 0.049 Uiso 1 1 calc R U . . .
C27 C 0.5768(4) 0.4837(2) 0.6757(2) 0.0486(10) Uani 1 1 d . . . . .
H27 H 0.6350 0.4440 0.6672 0.058 Uiso 1 1 calc R U . . .
C28 C 0.4693(4) 0.4772(2) 0.7169(2) 0.0482(10) Uani 1 1 d . . . . .
H28 H 0.4560 0.4336 0.7376 0.058 Uiso 1 1 calc R U . . .
C29 C 0.3825(4) 0.53416(19) 0.72776(18) 0.0396(8) Uani 1 1 d . . . . .
H29 H 0.3089 0.5297 0.7559 0.048 Uiso 1 1 calc R U . . .
C30 C 0.4016(3) 0.59852(18) 0.69771(16) 0.0311(7) Uani 1 1 d . . . . .
C31 C 0.5134(4) 0.60685(19) 0.65750(15) 0.0323(7) Uani 1 1 d . . . . .
C32 C 0.5436(3) 0.67757(19) 0.63308(15) 0.0312(7) Uani 1 1 d . . . . .
C33 C 0.6761(3) 0.6930(2) 0.60858(16) 0.0363(8) Uani 1 1 d . . . . .
H33 H 0.7441 0.6560 0.6044 0.044 Uiso 1 1 calc R U . . .
C34 C 0.7103(4) 0.7599(2) 0.59044(19) 0.0479(10) Uani 1 1 d . . . . .
H34 H 0.8010 0.7688 0.5740 0.057 Uiso 1 1 calc R U . . .
C35 C 0.6127(4) 0.8147(2) 0.5960(2) 0.0509(11) Uani 1 1 d . . . . .
H35 H 0.6361 0.8612 0.5835 0.061 Uiso 1 1 calc R U . . .
C36 C 0.4801(4) 0.8010(2) 0.62003(19) 0.0438(9) Uani 1 1 d . . . . .
H36 H 0.4133 0.8386 0.6241 0.053 Uiso 1 1 calc R U . . .
C37 C 0.4439(3) 0.73326(18) 0.63817(15) 0.0301(7) Uani 1 1 d . . . . .
C38 C 0.2934(3) 0.71582(18) 0.65944(15) 0.0297(7) Uani 1 1 d . . . . .
C39 C 0.3038(3) 0.65820(18) 0.70865(15) 0.0301(7) Uani 1 1 d . . . . .
C40 C 0.1972(4) 0.69007(19) 0.60024(16) 0.0339(7) Uani 1 1 d . . . . .
H40 H 0.2596 0.6705 0.5685 0.041 Uiso 1 1 calc R U . . .
C41 C 0.0791(4) 0.6372(2) 0.61411(18) 0.0396(8) Uani 1 1 d . . . . .
H41A H 0.1236 0.5924 0.6277 0.059 Uiso 1 1 calc R U . . .
H41B H 0.0221 0.6561 0.6468 0.059 Uiso 1 1 calc R U . . .
H41C H 0.0159 0.6293 0.5767 0.059 Uiso 1 1 calc R U . . .
C42 C 0.1328(3) 0.7602(2) 0.57902(16) 0.0344(8) Uani 1 1 d . . . . .
C43 C 0.1388(3) 0.80731(19) 0.62799(16) 0.0321(7) Uani 1 1 d . . . . .
C44 C 0.0738(4) 0.87375(19) 0.62373(18) 0.0382(8) Uani 1 1 d . . . . .
C45 C 0.0088(4) 0.8915(2) 0.56590(19) 0.0438(9) Uani 1 1 d . . . . .
H45 H -0.0350 0.9367 0.5609 0.053 Uiso 1 1 calc R U . . .
C46 C 0.0049(4) 0.8463(2) 0.51505(19) 0.0441(9) Uani 1 1 d . . . . .
C47 C 0.0661(4) 0.7790(2) 0.52199(17) 0.0406(9) Uani 1 1 d . . . . .
H47 H 0.0622 0.7467 0.4884 0.049 Uiso 1 1 calc R U . . .
C48 C -0.0677(5) 0.8685(3) 0.4534(2) 0.0599(12) Uani 1 1 d . . . . .
H48A H -0.0597 0.8302 0.4234 0.090 Uiso 1 1 calc R U . . .
H48B H -0.1700 0.8786 0.4583 0.090 Uiso 1 1 calc R U . . .
H48C H -0.0204 0.9110 0.4386 0.090 Uiso 1 1 calc R U . . .
C49 C 0.0744(4) 0.9215(2) 0.6799(2) 0.0459(9) Uani 1 1 d . . . . .
H49A H 0.0668 0.8916 0.7170 0.055 Uiso 1 1 calc R U . . .
H49B H 0.1688 0.9461 0.6845 0.055 Uiso 1 1 calc R U . . .
C50 C -0.0440(5) 0.9764(3) 0.6788(2) 0.0625(13) Uani 1 1 d . . . . .
H50A H -0.0344 1.0044 0.7168 0.094 Uiso 1 1 calc R U . . .
H50B H -0.0361 1.0076 0.6431 0.094 Uiso 1 1 calc R U . . .
H50C H -0.1384 0.9529 0.6757 0.094 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C14 1.218(4) . ?
N1 C18 1.395(4) . ?
N1 C13 1.467(4) . ?
N1 H1 0.8800 . ?
C1 C2 1.390(7) . ?
C1 C6 1.393(5) . ?
C1 H1A 0.9500 . ?
O2 C39 1.224(4) . ?
N2 C43 1.403(4) . ?
N2 C38 1.460(4) . ?
N2 H2A 0.8800 . ?
C2 C3 1.380(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.376(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.408(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.395(5) . ?
C5 C14 1.482(5) . ?
C6 C7 1.482(5) . ?
C7 C8 1.406(5) . ?
C7 C12 1.409(5) . ?
C8 C9 1.381(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.371(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.392(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.386(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.515(5) . ?
C13 C14 1.536(4) . ?
C13 C15 1.591(5) . ?
C15 C17 1.522(5) . ?
C15 C16 1.525(5) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C22 1.381(5) . ?
C17 C18 1.391(5) . ?
C18 C19 1.400(5) . ?
C19 C20 1.393(5) . ?
C19 C24 1.507(5) . ?
C20 C21 1.390(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.396(5) . ?
C21 C23 1.516(5) . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.510(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.380(6) . ?
C26 C31 1.407(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.389(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.374(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.398(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.408(4) . ?
C30 C39 1.477(5) . ?
C31 C32 1.472(5) . ?
C32 C33 1.402(4) . ?
C32 C37 1.411(5) . ?
C33 C34 1.369(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.386(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.392(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.389(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.534(4) . ?
C38 C39 1.524(5) . ?
C38 C40 1.590(5) . ?
C40 C42 1.513(5) . ?
C40 C41 1.527(5) . ?
C40 H40 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.385(5) . ?
C42 C47 1.391(5) . ?
C43 C44 1.394(5) . ?
C44 C45 1.395(6) . ?
C44 C49 1.517(5) . ?
C45 C46 1.394(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.398(6) . ?
C46 C48 1.515(6) . ?
C47 H47 0.9500 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.510(6) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C18 N1 C13 108.9(3) . . ?
C18 N1 H1 125.6 . . ?
C13 N1 H1 125.6 . . ?
C2 C1 C6 120.6(4) . . ?
C2 C1 H1A 119.7 . . ?
C6 C1 H1A 119.7 . . ?
C43 N2 C38 108.3(3) . . ?
C43 N2 H2A 125.9 . . ?
C38 N2 H2A 125.9 . . ?
C3 C2 C1 121.0(4) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C4 C3 C2 119.4(4) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C3 C4 C5 119.9(4) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 120.9(3) . . ?
C6 C5 C14 120.6(3) . . ?
C4 C5 C14 118.6(3) . . ?
C1 C6 C5 118.0(4) . . ?
C1 C6 C7 121.7(4) . . ?
C5 C6 C7 120.3(3) . . ?
C8 C7 C12 117.9(4) . . ?
C8 C7 C6 121.8(4) . . ?
C12 C7 C6 120.3(3) . . ?
C9 C8 C7 121.1(4) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C10 C9 C8 120.6(4) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C11 119.6(4) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C12 C11 C10 120.8(4) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C11 C12 C7 120.0(3) . . ?
C11 C12 C13 119.1(3) . . ?
C7 C12 C13 120.7(3) . . ?
N1 C13 C12 112.8(3) . . ?
N1 C13 C14 109.7(3) . . ?
C12 C13 C14 112.8(3) . . ?
N1 C13 C15 102.8(3) . . ?
C12 C13 C15 109.2(3) . . ?
C14 C13 C15 109.1(3) . . ?
O1 C14 C5 122.4(3) . . ?
O1 C14 C13 120.3(3) . . ?
C5 C14 C13 117.3(3) . . ?
C17 C15 C16 113.8(3) . . ?
C17 C15 C13 101.7(3) . . ?
C16 C15 C13 117.2(3) . . ?
C17 C15 H15 107.9 . . ?
C16 C15 H15 107.9 . . ?
C13 C15 H15 107.9 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C22 C17 C18 121.3(3) . . ?
C22 C17 C15 129.8(3) . . ?
C18 C17 C15 108.9(3) . . ?
C17 C18 N1 111.1(3) . . ?
C17 C18 C19 121.0(3) . . ?
N1 C18 C19 127.9(3) . . ?
C20 C19 C18 116.3(3) . . ?
C20 C19 C24 124.3(3) . . ?
C18 C19 C24 119.4(3) . . ?
C21 C20 C19 123.6(3) . . ?
C21 C20 H20 118.2 . . ?
C19 C20 H20 118.2 . . ?
C20 C21 C22 118.5(3) . . ?
C20 C21 C23 120.9(3) . . ?
C22 C21 C23 120.7(3) . . ?
C17 C22 C21 119.2(3) . . ?
C17 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C19 C24 C25 115.5(3) . . ?
C19 C24 H24A 108.4 . . ?
C25 C24 H24A 108.4 . . ?
C19 C24 H24B 108.4 . . ?
C25 C24 H24B 108.4 . . ?
H24A C24 H24B 107.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C31 121.1(4) . . ?
C27 C26 H26 119.4 . . ?
C31 C26 H26 119.4 . . ?
C26 C27 C28 120.5(4) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C29 C28 C27 119.6(4) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C28 C29 C30 120.6(4) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C29 C30 C31 120.5(3) . . ?
C29 C30 C39 119.5(3) . . ?
C31 C30 C39 120.0(3) . . ?
C26 C31 C30 117.5(3) . . ?
C26 C31 C32 122.9(3) . . ?
C30 C31 C32 119.4(3) . . ?
C33 C32 C37 118.0(3) . . ?
C33 C32 C31 121.2(3) . . ?
C37 C32 C31 120.6(3) . . ?
C34 C33 C32 121.8(3) . . ?
C34 C33 H33 119.1 . . ?
C32 C33 H33 119.1 . . ?
C33 C34 C35 120.1(3) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C34 C35 C36 119.4(4) . . ?
C34 C35 H35 120.3 . . ?
C36 C35 H35 120.3 . . ?
C37 C36 C35 120.9(4) . . ?
C37 C36 H36 119.5 . . ?
C35 C36 H36 119.5 . . ?
C36 C37 C32 119.7(3) . . ?
C36 C37 C38 121.7(3) . . ?
C32 C37 C38 118.5(3) . . ?
N2 C38 C39 111.3(3) . . ?
N2 C38 C37 114.3(3) . . ?
C39 C38 C37 110.4(3) . . ?
N2 C38 C40 102.6(3) . . ?
C39 C38 C40 110.6(3) . . ?
C37 C38 C40 107.2(3) . . ?
O2 C39 C30 122.0(3) . . ?
O2 C39 C38 121.6(3) . . ?
C30 C39 C38 116.4(3) . . ?
C42 C40 C41 111.1(3) . . ?
C42 C40 C38 99.5(3) . . ?
C41 C40 C38 114.3(3) . . ?
C42 C40 H40 110.5 . . ?
C41 C40 H40 110.5 . . ?
C38 C40 H40 110.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 C47 120.6(3) . . ?
C43 C42 C40 109.7(3) . . ?
C47 C42 C40 129.6(3) . . ?
C42 C43 C44 122.3(3) . . ?
C42 C43 N2 110.1(3) . . ?
C44 C43 N2 127.5(3) . . ?
C43 C44 C45 115.8(3) . . ?
C43 C44 C49 120.4(3) . . ?
C45 C44 C49 123.8(3) . . ?
C46 C45 C44 123.4(4) . . ?
C46 C45 H45 118.3 . . ?
C44 C45 H45 118.3 . . ?
C45 C46 C47 119.0(4) . . ?
C45 C46 C48 121.0(4) . . ?
C47 C46 C48 120.0(4) . . ?
C42 C47 C46 118.8(4) . . ?
C42 C47 H47 120.6 . . ?
C46 C47 H47 120.6 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 C44 115.7(4) . . ?
C50 C49 H49A 108.4 . . ?
C44 C49 H49A 108.4 . . ?
C50 C49 H49B 108.4 . . ?
C44 C49 H49B 108.4 . . ?
H49A C49 H49B 107.4 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 2.2(7) . . . . ?
C1 C2 C3 C4 0.1(6) . . . . ?
C2 C3 C4 C5 -2.4(6) . . . . ?
C3 C4 C5 C6 2.5(5) . . . . ?
C3 C4 C5 C14 -176.4(3) . . . . ?
C2 C1 C6 C5 -2.1(6) . . . . ?
C2 C1 C6 C7 179.5(4) . . . . ?
C4 C5 C6 C1 -0.2(5) . . . . ?
C14 C5 C6 C1 178.7(3) . . . . ?
C4 C5 C6 C7 178.2(3) . . . . ?
C14 C5 C6 C7 -2.9(5) . . . . ?
C1 C6 C7 C8 8.5(6) . . . . ?
C5 C6 C7 C8 -169.8(4) . . . . ?
C1 C6 C7 C12 -170.7(4) . . . . ?
C5 C6 C7 C12 10.9(5) . . . . ?
C12 C7 C8 C9 -0.2(6) . . . . ?
C6 C7 C8 C9 -179.5(4) . . . . ?
C7 C8 C9 C10 -0.9(8) . . . . ?
C8 C9 C10 C11 1.1(8) . . . . ?
C9 C10 C11 C12 -0.2(7) . . . . ?
C10 C11 C12 C7 -0.9(6) . . . . ?
C10 C11 C12 C13 174.9(4) . . . . ?
C8 C7 C12 C11 1.1(6) . . . . ?
C6 C7 C12 C11 -179.6(4) . . . . ?
C8 C7 C12 C13 -174.6(3) . . . . ?
C6 C7 C12 C13 4.7(5) . . . . ?
C18 N1 C13 C12 -143.3(3) . . . . ?
C18 N1 C13 C14 90.1(3) . . . . ?
C18 N1 C13 C15 -25.8(3) . . . . ?
C11 C12 C13 N1 33.7(5) . . . . ?
C7 C12 C13 N1 -150.6(3) . . . . ?
C11 C12 C13 C14 158.6(3) . . . . ?
C7 C12 C13 C14 -25.6(5) . . . . ?
C11 C12 C13 C15 -80.0(4) . . . . ?
C7 C12 C13 C15 95.8(4) . . . . ?
C6 C5 C14 O1 163.4(3) . . . . ?
C4 C5 C14 O1 -17.7(5) . . . . ?
C6 C5 C14 C13 -19.6(5) . . . . ?
C4 C5 C14 C13 159.3(3) . . . . ?
N1 C13 C14 O1 -23.6(4) . . . . ?
C12 C13 C14 O1 -150.3(3) . . . . ?
C15 C13 C14 O1 88.3(4) . . . . ?
N1 C13 C14 C5 159.3(3) . . . . ?
C12 C13 C14 C5 32.6(4) . . . . ?
C15 C13 C14 C5 -88.8(3) . . . . ?
N1 C13 C15 C17 22.6(3) . . . . ?
C12 C13 C15 C17 142.6(3) . . . . ?
C14 C13 C15 C17 -93.8(3) . . . . ?
N1 C13 C15 C16 147.3(3) . . . . ?
C12 C13 C15 C16 -92.7(4) . . . . ?
C14 C13 C15 C16 30.9(4) . . . . ?
C16 C15 C17 C22 43.5(5) . . . . ?
C13 C15 C17 C22 170.4(3) . . . . ?
C16 C15 C17 C18 -139.6(3) . . . . ?
C13 C15 C17 C18 -12.7(3) . . . . ?
C22 C17 C18 N1 174.3(3) . . . . ?
C15 C17 C18 N1 -2.9(4) . . . . ?
C22 C17 C18 C19 -3.4(5) . . . . ?
C15 C17 C18 C19 179.4(3) . . . . ?
C13 N1 C18 C17 19.1(4) . . . . ?
C13 N1 C18 C19 -163.4(3) . . . . ?
C17 C18 C19 C20 2.5(5) . . . . ?
N1 C18 C19 C20 -174.8(3) . . . . ?
C17 C18 C19 C24 -176.9(3) . . . . ?
N1 C18 C19 C24 5.8(5) . . . . ?
C18 C19 C20 C21 0.2(5) . . . . ?
C24 C19 C20 C21 179.6(3) . . . . ?
C19 C20 C21 C22 -2.0(5) . . . . ?
C19 C20 C21 C23 177.8(3) . . . . ?
C18 C17 C22 C21 1.4(5) . . . . ?
C15 C17 C22 C21 178.0(3) . . . . ?
C20 C21 C22 C17 1.2(5) . . . . ?
C23 C21 C22 C17 -178.7(3) . . . . ?
C20 C19 C24 C25 -15.1(5) . . . . ?
C18 C19 C24 C25 164.2(3) . . . . ?
C31 C26 C27 C28 -1.1(6) . . . . ?
C26 C27 C28 C29 1.8(6) . . . . ?
C27 C28 C29 C30 -0.1(6) . . . . ?
C28 C29 C30 C31 -2.3(6) . . . . ?
C28 C29 C30 C39 178.0(3) . . . . ?
C27 C26 C31 C30 -1.2(5) . . . . ?
C27 C26 C31 C32 173.2(4) . . . . ?
C29 C30 C31 C26 2.9(5) . . . . ?
C39 C30 C31 C26 -177.4(3) . . . . ?
C29 C30 C31 C32 -171.8(3) . . . . ?
C39 C30 C31 C32 7.9(5) . . . . ?
C26 C31 C32 C33 -13.3(5) . . . . ?
C30 C31 C32 C33 161.0(3) . . . . ?
C26 C31 C32 C37 171.7(3) . . . . ?
C30 C31 C32 C37 -14.0(5) . . . . ?
C37 C32 C33 C34 0.6(5) . . . . ?
C31 C32 C33 C34 -174.5(3) . . . . ?
C32 C33 C34 C35 -0.1(6) . . . . ?
C33 C34 C35 C36 -0.1(7) . . . . ?
C34 C35 C36 C37 -0.4(7) . . . . ?
C35 C36 C37 C32 0.9(6) . . . . ?
C35 C36 C37 C38 -174.6(4) . . . . ?
C33 C32 C37 C36 -1.1(5) . . . . ?
C31 C32 C37 C36 174.1(3) . . . . ?
C33 C32 C37 C38 174.6(3) . . . . ?
C31 C32 C37 C38 -10.2(5) . . . . ?
C43 N2 C38 C39 -147.3(3) . . . . ?
C43 N2 C38 C37 86.7(3) . . . . ?
C43 N2 C38 C40 -28.9(3) . . . . ?
C36 C37 C38 N2 -20.8(5) . . . . ?
C32 C37 C38 N2 163.7(3) . . . . ?
C36 C37 C38 C39 -147.2(3) . . . . ?
C32 C37 C38 C39 37.2(4) . . . . ?
C36 C37 C38 C40 92.2(4) . . . . ?
C32 C37 C38 C40 -83.3(4) . . . . ?
C29 C30 C39 O2 19.2(5) . . . . ?
C31 C30 C39 O2 -160.5(3) . . . . ?
C29 C30 C39 C38 -158.8(3) . . . . ?
C31 C30 C39 C38 21.5(4) . . . . ?
N2 C38 C39 O2 11.5(4) . . . . ?
C37 C38 C39 O2 139.6(3) . . . . ?
C40 C38 C39 O2 -102.0(3) . . . . ?
N2 C38 C39 C30 -170.6(3) . . . . ?
C37 C38 C39 C30 -42.5(4) . . . . ?
C40 C38 C39 C30 76.0(3) . . . . ?
N2 C38 C40 C42 29.6(3) . . . . ?
C39 C38 C40 C42 148.4(3) . . . . ?
C37 C38 C40 C42 -91.1(3) . . . . ?
N2 C38 C40 C41 -88.9(3) . . . . ?
C39 C38 C40 C41 29.9(4) . . . . ?
C37 C38 C40 C41 150.3(3) . . . . ?
C41 C40 C42 C43 99.2(3) . . . . ?
C38 C40 C42 C43 -21.6(3) . . . . ?
C41 C40 C42 C47 -76.4(4) . . . . ?
C38 C40 C42 C47 162.7(3) . . . . ?
C47 C42 C43 C44 2.9(5) . . . . ?
C40 C42 C43 C44 -173.2(3) . . . . ?
C47 C42 C43 N2 -178.8(3) . . . . ?
C40 C42 C43 N2 5.0(4) . . . . ?
C38 N2 C43 C42 16.1(4) . . . . ?
C38 N2 C43 C44 -165.7(3) . . . . ?
C42 C43 C44 C45 -3.3(5) . . . . ?
N2 C43 C44 C45 178.7(3) . . . . ?
C42 C43 C44 C49 175.8(3) . . . . ?
N2 C43 C44 C49 -2.2(5) . . . . ?
C43 C44 C45 C46 1.1(5) . . . . ?
C49 C44 C45 C46 -177.9(4) . . . . ?
C44 C45 C46 C47 1.5(6) . . . . ?
C44 C45 C46 C48 179.8(4) . . . . ?
C43 C42 C47 C46 -0.1(5) . . . . ?
C40 C42 C47 C46 175.2(3) . . . . ?
C45 C46 C47 C42 -2.0(5) . . . . ?
C48 C46 C47 C42 179.7(3) . . . . ?
C43 C44 C49 C50 -156.4(4) . . . . ?
C45 C44 C49 C50 22.7(6) . . . . ?

_refine_diff_density_max         0.418
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.061

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_Al1
_database_code_depnum_ccdc_archive 'CCDC 2063066'
loop_
_audit_author_name
_audit_author_address
'Wen-Hua Sun '
;Institute of Chemistry Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-02-13 deposited with the CCDC.	2021-03-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H60 Al2 N2 O2'
_chemical_formula_weight         823.00

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0650 0.0510 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.9047(18)
_cell_length_b                   11.867(2)
_cell_length_c                   13.494(3)
_cell_angle_alpha                94.56(3)
_cell_angle_beta                 104.52(3)
_cell_angle_gamma                107.73(3)
_cell_volume                     1295.9(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4711
_cell_measurement_theta_min      1.5817
_cell_measurement_theta_max      27.4693

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.055
_exptl_crystal_F_000             440
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.094
_shelx_estimated_absorpt_T_min   0.979
_shelx_estimated_absorpt_T_max   0.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8084
_exptl_absorpt_correction_T_max  1.0000

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'rotating anode'
_diffrn_measurement_device_type  'MM007-HF CCD(Saturn 724+)'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16970
_diffrn_reflns_av_unetI/netI     0.0482
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.582
_diffrn_reflns_theta_max         27.447
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5922
_reflns_number_gt                5024
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0500P)²+0.5364P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5922
_refine_ls_number_parameters     280
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0504
_refine_ls_wR_factor_ref         0.1261
_refine_ls_wR_factor_gt          0.1216
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.16443(6) 0.08919(4) 1.01237(3) 0.02287(12) Uani 1 1 d . . . . .
O1 O -0.00717(13) -0.02341(9) 0.90786(8) 0.0223(2) Uani 1 1 d . . . . .
N1 N 0.27032(17) 0.11618(11) 0.87136(10) 0.0240(3) Uani 1 1 d . . . . .
C20 C 0.4934(2) 0.43149(16) 0.84957(15) 0.0380(4) Uani 1 1 d . . . . .
H20 H 0.5947 0.4959 0.8772 0.046 Uiso 1 1 calc R U . . .
C14 C 0.02582(18) -0.06842(13) 0.81534(11) 0.0219(3) Uani 1 1 d . . . . .
C5 C -0.12538(19) -0.13098(13) 0.72091(12) 0.0237(3) Uani 1 1 d . . . . .
C15 C 0.0498(2) 0.13247(14) 0.73340(12) 0.0261(3) Uani 1 1 d . . . . .
H15 H 0.0151 0.1116 0.6559 0.031 Uiso 1 1 calc R U . . .
C13 C 0.13386(18) 0.04118(13) 0.77926(11) 0.0230(3) Uani 1 1 d . . . . .
C6 C -0.0951(2) -0.14268(14) 0.62350(12) 0.0262(3) Uani 1 1 d . . . . .
C12 C 0.1953(2) -0.00752(14) 0.69480(12) 0.0252(3) Uani 1 1 d . . . . .
C25 C 0.11785(19) -0.15817(14) 0.84317(12) 0.0256(3) Uani 1 1 d . . . . .
H25A H 0.2277 -0.1152 0.8909 0.038 Uiso 1 1 calc R U . . .
H25B H 0.1283 -0.1973 0.7797 0.038 Uiso 1 1 calc R U . . .
H25C H 0.0559 -0.2189 0.8765 0.038 Uiso 1 1 calc R U . . .
C17 C 0.1977(2) 0.24733(14) 0.76567(12) 0.0274(3) Uani 1 1 d . . . . .
C4 C -0.2856(2) -0.18018(14) 0.72556(13) 0.0286(3) Uani 1 1 d . . . . .
H4 H -0.3072 -0.1758 0.7910 0.034 Uiso 1 1 calc R U . . .
C7 C 0.0759(2) -0.09959(14) 0.61677(12) 0.0260(3) Uani 1 1 d . . . . .
C8 C 0.1235(2) -0.15156(15) 0.53902(12) 0.0310(4) Uani 1 1 d . . . . .
H8 H 0.0442 -0.2158 0.4877 0.037 Uiso 1 1 calc R U . . .
C11 C 0.3565(2) 0.03307(15) 0.69071(13) 0.0293(3) Uani 1 1 d . . . . .
H11 H 0.4369 0.0962 0.7426 0.035 Uiso 1 1 calc R U . . .
C26 C 0.3510(2) 0.03478(16) 1.07910(12) 0.0303(3) Uani 1 1 d . . . . .
H26A H 0.3193 -0.0173 1.1285 0.045 Uiso 1 1 calc R U . . .
H26B H 0.4475 0.1048 1.1159 0.045 Uiso 1 1 calc R U . . .
H26C H 0.3778 -0.0099 1.0257 0.045 Uiso 1 1 calc R U . . .
C27 C 0.1887(2) 0.26159(14) 1.03556(14) 0.0334(4) Uani 1 1 d . . . . .
H27A H 0.0972 0.2752 0.9860 0.050 Uiso 1 1 calc R U . . .
H27B H 0.2932 0.3095 1.0256 0.050 Uiso 1 1 calc R U . . .
H27C H 0.1876 0.2853 1.1065 0.050 Uiso 1 1 calc R U . . .
C1 C -0.2275(2) -0.19610(15) 0.53405(13) 0.0319(4) Uani 1 1 d . . . . .
H1A H -0.2077 -0.2007 0.4681 0.038 Uiso 1 1 calc R U . . .
C18 C 0.3227(2) 0.23346(14) 0.84359(12) 0.0265(3) Uani 1 1 d . . . . .
C22 C 0.2189(2) 0.35587(15) 0.73003(14) 0.0339(4) Uani 1 1 d . . . . .
H22 H 0.1332 0.3672 0.6779 0.041 Uiso 1 1 calc R U . . .
C9 C 0.2852(2) -0.11060(17) 0.53576(13) 0.0358(4) Uani 1 1 d . . . . .
H9 H 0.3161 -0.1460 0.4819 0.043 Uiso 1 1 calc R U . . .
C19 C 0.4748(2) 0.32372(15) 0.88775(13) 0.0307(4) Uani 1 1 d . . . . .
C24 C 0.7716(3) 0.4027(2) 1.0072(2) 0.0644(7) Uani 1 1 d . . . . .
H24A H 0.8171 0.4166 0.9485 0.097 Uiso 1 1 calc R U . . .
H24B H 0.8475 0.3801 1.0616 0.097 Uiso 1 1 calc R U . . .
H24C H 0.7569 0.4762 1.0349 0.097 Uiso 1 1 calc R U . . .
C2 C -0.3867(2) -0.24220(16) 0.54028(13) 0.0351(4) Uani 1 1 d . . . . .
H2 H -0.4758 -0.2780 0.4790 0.042 Uiso 1 1 calc R U . . .
C16 C -0.0957(2) 0.14814(15) 0.76661(14) 0.0314(4) Uani 1 1 d . . . . .
H16A H -0.1882 0.0723 0.7455 0.047 Uiso 1 1 calc R U . . .
H16B H -0.1291 0.2107 0.7334 0.047 Uiso 1 1 calc R U . . .
H16C H -0.0631 0.1715 0.8423 0.047 Uiso 1 1 calc R U . . .
C10 C 0.4017(2) -0.01785(17) 0.61124(13) 0.0343(4) Uani 1 1 d . . . . .
H10 H 0.5124 0.0110 0.6087 0.041 Uiso 1 1 calc R U . . .
C3 C -0.4154(2) -0.23589(16) 0.63611(14) 0.0336(4) Uani 1 1 d . . . . .
H3 H -0.5241 -0.2697 0.6410 0.040 Uiso 1 1 calc R U . . .
C23 C 0.6081(2) 0.30331(17) 0.97138(15) 0.0390(4) Uani 1 1 d . . . . .
H23A H 0.5669 0.2881 1.0324 0.047 Uiso 1 1 calc R U . . .
H23B H 0.6261 0.2295 0.9454 0.047 Uiso 1 1 calc R U . . .
C21 C 0.3692(3) 0.44789(16) 0.77273(16) 0.0418(4) Uani 1 1 d . . . . .
H21 H 0.3870 0.5228 0.7490 0.050 Uiso 1 1 calc R U . . .
H1 H 0.349(2) 0.0896(16) 0.8854(14) 0.022(4) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 O1 1.8669(15) . ?
Al1 C27 1.9813(17) . ?
Al1 O1 1.9882(13) 2_557 ?
Al1 C26 1.9960(18) . ?
Al1 N1 2.3291(15) . ?
Al1 Al1 2.9647(15) 2_557 ?
O1 C14 1.4504(18) . ?
O1 Al1 1.9882(13) 2_557 ?
N1 C18 1.4388(19) . ?
N1 C13 1.490(2) . ?
N1 H1 0.841(19) . ?
C20 C21 1.387(3) . ?
C20 C19 1.395(2) . ?
C20 H20 0.9500 . ?
C14 C5 1.539(2) . ?
C14 C25 1.545(2) . ?
C14 C13 1.558(2) . ?
C5 C4 1.387(2) . ?
C5 C6 1.411(2) . ?
C15 C17 1.519(2) . ?
C15 C16 1.530(2) . ?
C15 C13 1.576(2) . ?
C15 H15 1.0000 . ?
C13 C12 1.527(2) . ?
C6 C1 1.400(2) . ?
C6 C7 1.480(2) . ?
C12 C11 1.385(2) . ?
C12 C7 1.407(2) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C17 C22 1.386(2) . ?
C17 C18 1.387(2) . ?
C4 C3 1.392(2) . ?
C4 H4 0.9500 . ?
C7 C8 1.393(2) . ?
C8 C9 1.386(3) . ?
C8 H8 0.9500 . ?
C11 C10 1.392(2) . ?
C11 H11 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C1 C2 1.382(3) . ?
C1 H1A 0.9500 . ?
C18 C19 1.395(2) . ?
C22 C21 1.393(3) . ?
C22 H22 0.9500 . ?
C9 C10 1.386(3) . ?
C9 H9 0.9500 . ?
C19 C23 1.513(3) . ?
C24 C23 1.502(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C2 C3 1.380(3) . ?
C2 H2 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C10 H10 0.9500 . ?
C3 H3 0.9500 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C21 H21 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Al1 C27 122.84(7) . . ?
O1 Al1 O1 79.51(5) . 2_557 ?
C27 Al1 O1 100.87(7) . 2_557 ?
O1 Al1 C26 115.68(7) . . ?
C27 Al1 C26 120.09(8) . . ?
O1 Al1 C26 100.96(6) 2_557 . ?
O1 Al1 N1 79.59(5) . . ?
C27 Al1 N1 90.18(7) . . ?
O1 Al1 N1 159.10(5) 2_557 . ?
C26 Al1 N1 88.41(6) . . ?
O1 Al1 Al1 41.25(4) . 2_557 ?
C27 Al1 Al1 117.90(7) . 2_557 ?
O1 Al1 Al1 38.26(4) 2_557 2_557 ?
C26 Al1 Al1 113.61(6) . 2_557 ?
N1 Al1 Al1 120.85(5) . 2_557 ?
C14 O1 Al1 119.40(9) . . ?
C14 O1 Al1 135.19(9) . 2_557 ?
Al1 O1 Al1 100.49(5) . 2_557 ?
C18 N1 C13 105.03(12) . . ?
C18 N1 Al1 120.19(10) . . ?
C13 N1 Al1 105.35(9) . . ?
C18 N1 H1 110.3(13) . . ?
C13 N1 H1 112.3(12) . . ?
Al1 N1 H1 103.6(12) . . ?
C21 C20 C19 122.30(17) . . ?
C21 C20 H20 118.9 . . ?
C19 C20 H20 118.9 . . ?
O1 C14 C5 116.15(12) . . ?
O1 C14 C25 108.42(12) . . ?
C5 C14 C25 108.12(12) . . ?
O1 C14 C13 107.55(12) . . ?
C5 C14 C13 105.58(12) . . ?
C25 C14 C13 111.00(12) . . ?
C4 C5 C6 118.48(14) . . ?
C4 C5 C14 124.94(14) . . ?
C6 C5 C14 116.52(14) . . ?
C17 C15 C16 111.63(13) . . ?
C17 C15 C13 99.95(12) . . ?
C16 C15 C13 120.33(13) . . ?
C17 C15 H15 108.1 . . ?
C16 C15 H15 108.1 . . ?
C13 C15 H15 108.1 . . ?
N1 C13 C12 112.91(13) . . ?
N1 C13 C14 108.42(12) . . ?
C12 C13 C14 107.59(12) . . ?
N1 C13 C15 103.63(12) . . ?
C12 C13 C15 106.95(12) . . ?
C14 C13 C15 117.48(13) . . ?
C1 C6 C5 119.48(15) . . ?
C1 C6 C7 120.60(15) . . ?
C5 C6 C7 119.92(14) . . ?
C11 C12 C7 119.52(15) . . ?
C11 C12 C13 124.60(14) . . ?
C7 C12 C13 115.88(14) . . ?
C14 C25 H25A 109.5 . . ?
C14 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C14 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C17 C18 120.11(15) . . ?
C22 C17 C15 129.72(16) . . ?
C18 C17 C15 110.17(14) . . ?
C5 C4 C3 121.18(16) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C8 C7 C12 119.30(15) . . ?
C8 C7 C6 122.03(15) . . ?
C12 C7 C6 118.59(14) . . ?
C9 C8 C7 120.71(16) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C12 C11 C10 120.58(16) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
Al1 C26 H26A 109.5 . . ?
Al1 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Al1 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Al1 C27 H27A 109.5 . . ?
Al1 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Al1 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C2 C1 C6 120.94(16) . . ?
C2 C1 H1A 119.5 . . ?
C6 C1 H1A 119.5 . . ?
C17 C18 C19 123.11(15) . . ?
C17 C18 N1 110.28(14) . . ?
C19 C18 N1 126.60(15) . . ?
C17 C22 C21 118.14(17) . . ?
C17 C22 H22 120.9 . . ?
C21 C22 H22 120.9 . . ?
C8 C9 C10 119.85(16) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C18 C19 C20 115.55(16) . . ?
C18 C19 C23 121.03(15) . . ?
C20 C19 C23 123.42(16) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C3 C2 C1 119.53(16) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C9 C10 C11 119.98(16) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C2 C3 C4 120.26(16) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C24 C23 C19 116.60(17) . . ?
C24 C23 H23A 108.1 . . ?
C19 C23 H23A 108.1 . . ?
C24 C23 H23B 108.1 . . ?
C19 C23 H23B 108.1 . . ?
H23A C23 H23B 107.3 . . ?
C20 C21 C22 120.77(17) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C27 Al1 O1 C14 104.93(11) . . . . ?
O1 Al1 O1 C14 -158.83(12) 2_557 . . . ?
C26 Al1 O1 C14 -61.61(12) . . . . ?
N1 Al1 O1 C14 21.52(10) . . . . ?
Al1 Al1 O1 C14 -158.83(12) 2_557 . . . ?
C27 Al1 O1 Al1 -96.24(8) . . . 2_557 ?
O1 Al1 O1 Al1 0.001(0) 2_557 . . 2_557 ?
C26 Al1 O1 Al1 97.22(7) . . . 2_557 ?
N1 Al1 O1 Al1 -179.65(6) . . . 2_557 ?
Al1 O1 C14 C5 -163.01(10) . . . . ?
Al1 O1 C14 C5 47.25(18) 2_557 . . . ?
Al1 O1 C14 C25 75.07(13) . . . . ?
Al1 O1 C14 C25 -74.68(16) 2_557 . . . ?
Al1 O1 C14 C13 -45.04(14) . . . . ?
Al1 O1 C14 C13 165.22(10) 2_557 . . . ?
O1 C14 C5 C4 -21.2(2) . . . . ?
C25 C14 C5 C4 100.88(17) . . . . ?
C13 C14 C5 C4 -140.26(15) . . . . ?
O1 C14 C5 C6 161.56(13) . . . . ?
C25 C14 C5 C6 -76.35(16) . . . . ?
C13 C14 C5 C6 42.51(17) . . . . ?
C18 N1 C13 C12 82.84(15) . . . . ?
Al1 N1 C13 C12 -149.31(10) . . . . ?
C18 N1 C13 C14 -158.05(12) . . . . ?
Al1 N1 C13 C14 -30.19(13) . . . . ?
C18 N1 C13 C15 -32.51(15) . . . . ?
Al1 N1 C13 C15 95.35(11) . . . . ?
O1 C14 C13 N1 47.22(15) . . . . ?
C5 C14 C13 N1 171.84(12) . . . . ?
C25 C14 C13 N1 -71.23(15) . . . . ?
O1 C14 C13 C12 169.64(11) . . . . ?
C5 C14 C13 C12 -65.75(15) . . . . ?
C25 C14 C13 C12 51.18(15) . . . . ?
O1 C14 C13 C15 -69.73(16) . . . . ?
C5 C14 C13 C15 54.88(16) . . . . ?
C25 C14 C13 C15 171.82(12) . . . . ?
C17 C15 C13 N1 29.98(14) . . . . ?
C16 C15 C13 N1 -92.44(16) . . . . ?
C17 C15 C13 C12 -89.53(14) . . . . ?
C16 C15 C13 C12 148.05(14) . . . . ?
C17 C15 C13 C14 149.50(13) . . . . ?
C16 C15 C13 C14 27.1(2) . . . . ?
C4 C5 C6 C1 4.1(2) . . . . ?
C14 C5 C6 C1 -178.46(14) . . . . ?
C4 C5 C6 C7 -175.30(14) . . . . ?
C14 C5 C6 C7 2.1(2) . . . . ?
N1 C13 C12 C11 -14.0(2) . . . . ?
C14 C13 C12 C11 -133.57(15) . . . . ?
C15 C13 C12 C11 99.37(17) . . . . ?
N1 C13 C12 C7 166.36(13) . . . . ?
C14 C13 C12 C7 46.76(17) . . . . ?
C15 C13 C12 C7 -80.30(16) . . . . ?
C16 C15 C17 C22 -68.3(2) . . . . ?
C13 C15 C17 C22 163.31(17) . . . . ?
C16 C15 C17 C18 110.67(16) . . . . ?
C13 C15 C17 C18 -17.71(16) . . . . ?
C6 C5 C4 C3 -2.5(2) . . . . ?
C14 C5 C4 C3 -179.64(15) . . . . ?
C11 C12 C7 C8 2.5(2) . . . . ?
C13 C12 C7 C8 -177.78(14) . . . . ?
C11 C12 C7 C6 179.19(14) . . . . ?
C13 C12 C7 C6 -1.1(2) . . . . ?
C1 C6 C7 C8 -28.5(2) . . . . ?
C5 C6 C7 C8 150.93(15) . . . . ?
C1 C6 C7 C12 154.96(15) . . . . ?
C5 C6 C7 C12 -25.6(2) . . . . ?
C12 C7 C8 C9 -2.4(2) . . . . ?
C6 C7 C8 C9 -178.89(15) . . . . ?
C7 C12 C11 C10 -1.1(2) . . . . ?
C13 C12 C11 C10 179.20(15) . . . . ?
C5 C6 C1 C2 -2.8(3) . . . . ?
C7 C6 C1 C2 176.60(16) . . . . ?
C22 C17 C18 C19 -1.8(3) . . . . ?
C15 C17 C18 C19 179.09(15) . . . . ?
C22 C17 C18 N1 177.14(15) . . . . ?
C15 C17 C18 N1 -1.95(18) . . . . ?
C13 N1 C18 C17 22.32(17) . . . . ?
Al1 N1 C18 C17 -95.94(14) . . . . ?
C13 N1 C18 C19 -158.77(16) . . . . ?
Al1 N1 C18 C19 82.98(19) . . . . ?
C18 C17 C22 C21 1.6(3) . . . . ?
C15 C17 C22 C21 -179.53(17) . . . . ?
C7 C8 C9 C10 0.8(3) . . . . ?
C17 C18 C19 C20 1.0(3) . . . . ?
N1 C18 C19 C20 -177.77(16) . . . . ?
C17 C18 C19 C23 -179.00(16) . . . . ?
N1 C18 C19 C23 2.2(3) . . . . ?
C21 C20 C19 C18 -0.1(3) . . . . ?
C21 C20 C19 C23 179.94(18) . . . . ?
C6 C1 C2 C3 -0.3(3) . . . . ?
C8 C9 C10 C11 0.7(3) . . . . ?
C12 C11 C10 C9 -0.5(3) . . . . ?
C1 C2 C3 C4 2.0(3) . . . . ?
C5 C4 C3 C2 -0.6(3) . . . . ?
C18 C19 C23 C24 175.1(2) . . . . ?
C20 C19 C23 C24 -4.9(3) . . . . ?
C19 C20 C21 C22 -0.1(3) . . . . ?
C17 C22 C21 C20 -0.7(3) . . . . ?

_refine_diff_density_max         0.318
_refine_diff_density_min         -0.231
_refine_diff_density_rms         0.045

_shelxl_version_number           2014-3

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.032 0.500 0.500 281 87 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

#==END
