# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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. 
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data_202011274
_database_code_depnum_ccdc_archive 'CCDC 2112671'
loop_
_audit_author_name
_audit_author_address
cly
;Qingdao Agricultural University
China
;
_audit_update_record             
;
2021-09-28 deposited with the CCDC.	2022-01-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H27 N O'
_chemical_formula_weight         381.49

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   9.2106(3)
_cell_length_b                   14.2230(5)
_cell_length_c                   16.4314(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2152.54(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_F_000             816
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.543
_shelx_estimated_absorpt_T_min   0.918
_shelx_estimated_absorpt_T_max   0.953
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8129
_diffrn_reflns_av_unetI/netI     0.0465
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         4.111
_diffrn_reflns_theta_max         70.773
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4068
_reflns_number_gt                3424
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.737
_reflns_Friedel_fraction_max     0.969
_reflns_Friedel_fraction_full    0.998

_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-2014/7 (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)+(0.0533P)²] 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_abs_structure_details 
;
 Flack x determined using 1205 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.2(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4068
_refine_ls_number_parameters     266
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0475
_refine_ls_wR_factor_ref         0.1209
_refine_ls_wR_factor_gt          0.1119
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_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
N1 N 0.6470(3) 0.2219(2) 0.40373(19) 0.0594(7) Uani 1 1 d . . . . .
O1 O 0.8596(2) 0.51676(14) 0.42410(12) 0.0478(5) Uani 1 1 d . . . . .
C5 C 0.9902(3) 0.5120(2) 0.38259(15) 0.0431(6) Uani 1 1 d . . . . .
C6 C 1.0445(3) 0.4257(2) 0.35710(17) 0.0459(6) Uani 1 1 d . . . . .
C1 C 1.1736(3) 0.4253(3) 0.31179(19) 0.0537(8) Uani 1 1 d . . . . .
H1 H 1.2122 0.3685 0.2940 0.064 Uiso 1 1 calc R U . . .
C2 C 1.2431(3) 0.5076(3) 0.29362(19) 0.0575(8) Uani 1 1 d . . . . .
H2 H 1.3285 0.5065 0.2634 0.069 Uiso 1 1 calc R U . . .
C3 C 1.1870(3) 0.5924(2) 0.32004(18) 0.0516(7) Uani 1 1 d . . . . .
H3 H 1.2358 0.6477 0.3071 0.062 Uiso 1 1 calc R U . . .
C4 C 1.0592(3) 0.5977(2) 0.36560(16) 0.0448(6) Uani 1 1 d . . . . .
C7 C 0.9715(3) 0.3349(2) 0.3788(2) 0.0513(7) Uani 1 1 d . . . . .
H7A H 1.0243 0.3052 0.4230 0.062 Uiso 1 1 calc R U . . .
H7B H 0.9748 0.2930 0.3323 0.062 Uiso 1 1 calc R U . . .
C8 C 0.8117(3) 0.3493(2) 0.40469(18) 0.0439(6) Uani 1 1 d . . . . .
C9 C 0.8124(3) 0.4330(2) 0.46523(17) 0.0433(6) Uani 1 1 d . . . . .
H9 H 0.8822 0.4189 0.5086 0.052 Uiso 1 1 calc R U . . .
C10 C 0.6680(3) 0.4562(2) 0.50435(18) 0.0444(6) Uani 1 1 d . . . . .
C11 C 0.5582(3) 0.5003(2) 0.46237(18) 0.0501(7) Uani 1 1 d . . . . .
H11 H 0.5723 0.5174 0.4083 0.060 Uiso 1 1 calc R U . . .
C12 C 0.4264(4) 0.5197(3) 0.4999(2) 0.0596(8) Uani 1 1 d . . . . .
H12 H 0.3531 0.5496 0.4708 0.072 Uiso 1 1 calc R U . . .
C13 C 0.4036(4) 0.4951(3) 0.5796(2) 0.0660(9) Uani 1 1 d . . . . .
H13 H 0.3150 0.5078 0.6044 0.079 Uiso 1 1 calc R U . . .
C14 C 0.5127(4) 0.4514(3) 0.6227(2) 0.0655(10) Uani 1 1 d . . . . .
H14 H 0.4978 0.4347 0.6768 0.079 Uiso 1 1 calc R U . . .
C15 C 0.6453(4) 0.4322(2) 0.58539(18) 0.0537(7) Uani 1 1 d . . . . .
H15 H 0.7190 0.4033 0.6149 0.064 Uiso 1 1 calc R U . . .
C16 C 0.7012(4) 0.4224(3) 0.27037(19) 0.0579(8) Uani 1 1 d . . . . .
H16 H 0.7623 0.4743 0.2682 0.069 Uiso 1 1 calc R U . . .
C17 C 0.5974(4) 0.4066(4) 0.2099(2) 0.0724(11) Uani 1 1 d . . . . .
H17 H 0.5885 0.4494 0.1673 0.087 Uiso 1 1 calc R U . . .
C18 C 0.5082(4) 0.3292(4) 0.2121(2) 0.0795(13) Uani 1 1 d . . . . .
H18 H 0.4411 0.3198 0.1706 0.095 Uiso 1 1 calc R U . . .
C19 C 0.5167(4) 0.2649(3) 0.2752(2) 0.0727(11) Uani 1 1 d . . . . .
H19 H 0.4556 0.2129 0.2771 0.087 Uiso 1 1 calc R U . . .
C20 C 0.6190(3) 0.2805(3) 0.3354(2) 0.0552(8) Uani 1 1 d . . . . .
C21 C 0.7103(3) 0.3584(2) 0.33364(18) 0.0485(7) Uani 1 1 d . . . . .
C22 C 0.7526(3) 0.2591(2) 0.4432(2) 0.0501(7) Uani 1 1 d . . . . .
C23 C 0.8158(4) 0.2162(3) 0.5177(2) 0.0634(9) Uani 1 1 d . . . . .
H23A H 0.9163 0.2018 0.5083 0.095 Uiso 1 1 calc R U . . .
H23B H 0.7642 0.1595 0.5307 0.095 Uiso 1 1 calc R U . . .
H23C H 0.8078 0.2596 0.5622 0.095 Uiso 1 1 calc R U . . .
C24 C 1.0016(4) 0.6921(2) 0.3970(2) 0.0537(8) Uani 1 1 d . . . . .
C25 C 0.8506(4) 0.7119(3) 0.3605(3) 0.0783(11) Uani 1 1 d . . . . .
H25A H 0.8566 0.7105 0.3021 0.117 Uiso 1 1 calc R U . . .
H25B H 0.8177 0.7727 0.3778 0.117 Uiso 1 1 calc R U . . .
H25C H 0.7833 0.6648 0.3786 0.117 Uiso 1 1 calc R U . . .
C26 C 0.9940(5) 0.6909(3) 0.4904(2) 0.0747(11) Uani 1 1 d . . . . .
H26A H 0.9245 0.6447 0.5077 0.112 Uiso 1 1 calc R U . . .
H26B H 0.9650 0.7518 0.5097 0.112 Uiso 1 1 calc R U . . .
H26C H 1.0877 0.6755 0.5121 0.112 Uiso 1 1 calc R U . . .
C27 C 1.1014(5) 0.7747(3) 0.3734(3) 0.0756(11) Uani 1 1 d . . . . .
H27A H 1.1976 0.7631 0.3936 0.113 Uiso 1 1 calc R U . . .
H27B H 1.0645 0.8318 0.3967 0.113 Uiso 1 1 calc R U . . .
H27C H 1.1042 0.7806 0.3152 0.113 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
N1 C22 1.283(4) . ?
N1 C20 1.422(5) . ?
O1 C5 1.384(3) . ?
O1 C9 1.437(3) . ?
C5 C6 1.391(4) . ?
C5 C4 1.402(4) . ?
C6 C1 1.403(4) . ?
C6 C7 1.499(4) . ?
C1 C2 1.368(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.383(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.397(4) . ?
C3 H3 0.9300 . ?
C4 C24 1.533(5) . ?
C7 C8 1.546(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C21 1.500(4) . ?
C8 C22 1.530(4) . ?
C8 C9 1.551(4) . ?
C9 C10 1.514(4) . ?
C9 H9 0.9800 . ?
C10 C11 1.376(4) . ?
C10 C15 1.390(4) . ?
C11 C12 1.389(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.372(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.377(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.394(5) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C21 1.384(5) . ?
C16 C17 1.397(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.375(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.385(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.383(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.392(5) . ?
C22 C23 1.486(5) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C26 1.535(5) . ?
C24 C25 1.541(5) . ?
C24 C27 1.542(5) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?

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
C22 N1 C20 107.2(3) . . ?
C5 O1 C9 117.0(2) . . ?
O1 C5 C6 120.2(3) . . ?
O1 C5 C4 116.7(3) . . ?
C6 C5 C4 123.0(3) . . ?
C5 C6 C1 117.9(3) . . ?
C5 C6 C7 121.9(3) . . ?
C1 C6 C7 120.1(3) . . ?
C2 C1 C6 120.6(3) . . ?
C2 C1 H1 119.7 . . ?
C6 C1 H1 119.7 . . ?
C1 C2 C3 120.2(3) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C2 C3 C4 122.0(3) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
C3 C4 C5 116.3(3) . . ?
C3 C4 C24 121.3(3) . . ?
C5 C4 C24 122.5(3) . . ?
C6 C7 C8 112.2(3) . . ?
C6 C7 H7A 109.2 . . ?
C8 C7 H7A 109.2 . . ?
C6 C7 H7B 109.2 . . ?
C8 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
C21 C8 C22 100.0(3) . . ?
C21 C8 C7 112.9(3) . . ?
C22 C8 C7 110.0(3) . . ?
C21 C8 C9 115.8(2) . . ?
C22 C8 C9 112.3(2) . . ?
C7 C8 C9 105.9(2) . . ?
O1 C9 C10 106.5(2) . . ?
O1 C9 C8 109.6(2) . . ?
C10 C9 C8 115.8(2) . . ?
O1 C9 H9 108.2 . . ?
C10 C9 H9 108.2 . . ?
C8 C9 H9 108.2 . . ?
C11 C10 C15 118.8(3) . . ?
C11 C10 C9 122.2(3) . . ?
C15 C10 C9 119.1(3) . . ?
C10 C11 C12 120.7(3) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C13 C12 C11 120.4(3) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C14 119.7(3) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C13 C14 C15 120.1(3) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C10 C15 C14 120.4(3) . . ?
C10 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C21 C16 C17 118.1(4) . . ?
C21 C16 H16 120.9 . . ?
C17 C16 H16 120.9 . . ?
C18 C17 C16 121.2(4) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C17 C18 C19 121.0(4) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C20 C19 C18 117.9(4) . . ?
C20 C19 H19 121.1 . . ?
C18 C19 H19 121.1 . . ?
C19 C20 C21 121.7(4) . . ?
C19 C20 N1 126.4(4) . . ?
C21 C20 N1 111.9(3) . . ?
C16 C21 C20 120.1(3) . . ?
C16 C21 C8 132.8(3) . . ?
C20 C21 C8 106.9(3) . . ?
N1 C22 C23 123.0(3) . . ?
N1 C22 C8 114.0(3) . . ?
C23 C22 C8 123.0(3) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C4 C24 C26 110.1(3) . . ?
C4 C24 C25 109.9(3) . . ?
C26 C24 C25 110.5(4) . . ?
C4 C24 C27 112.1(3) . . ?
C26 C24 C27 106.7(3) . . ?
C25 C24 C27 107.5(3) . . ?
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 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 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
C9 O1 C5 C6 22.6(4) . . . . ?
C9 O1 C5 C4 -159.8(2) . . . . ?
O1 C5 C6 C1 176.9(2) . . . . ?
C4 C5 C6 C1 -0.6(4) . . . . ?
O1 C5 C6 C7 -4.9(4) . . . . ?
C4 C5 C6 C7 177.6(3) . . . . ?
C5 C6 C1 C2 0.0(4) . . . . ?
C7 C6 C1 C2 -178.2(3) . . . . ?
C6 C1 C2 C3 0.2(5) . . . . ?
C1 C2 C3 C4 0.0(5) . . . . ?
C2 C3 C4 C5 -0.5(4) . . . . ?
C2 C3 C4 C24 177.7(3) . . . . ?
O1 C5 C4 C3 -176.8(2) . . . . ?
C6 C5 C4 C3 0.8(4) . . . . ?
O1 C5 C4 C24 5.0(4) . . . . ?
C6 C5 C4 C24 -177.4(3) . . . . ?
C5 C6 C7 C8 19.3(4) . . . . ?
C1 C6 C7 C8 -162.6(3) . . . . ?
C6 C7 C8 C21 81.4(3) . . . . ?
C6 C7 C8 C22 -167.9(3) . . . . ?
C6 C7 C8 C9 -46.4(3) . . . . ?
C5 O1 C9 C10 -179.3(2) . . . . ?
C5 O1 C9 C8 -53.2(3) . . . . ?
C21 C8 C9 O1 -62.2(3) . . . . ?
C22 C8 C9 O1 -176.1(2) . . . . ?
C7 C8 C9 O1 63.8(3) . . . . ?
C21 C8 C9 C10 58.4(4) . . . . ?
C22 C8 C9 C10 -55.6(3) . . . . ?
C7 C8 C9 C10 -175.6(3) . . . . ?
O1 C9 C10 C11 48.0(3) . . . . ?
C8 C9 C10 C11 -74.3(4) . . . . ?
O1 C9 C10 C15 -132.0(3) . . . . ?
C8 C9 C10 C15 105.8(3) . . . . ?
C15 C10 C11 C12 -0.7(5) . . . . ?
C9 C10 C11 C12 179.3(3) . . . . ?
C10 C11 C12 C13 0.0(5) . . . . ?
C11 C12 C13 C14 0.4(5) . . . . ?
C12 C13 C14 C15 -0.2(6) . . . . ?
C11 C10 C15 C14 1.0(5) . . . . ?
C9 C10 C15 C14 -179.0(3) . . . . ?
C13 C14 C15 C10 -0.6(5) . . . . ?
C21 C16 C17 C18 -1.0(5) . . . . ?
C16 C17 C18 C19 1.1(6) . . . . ?
C17 C18 C19 C20 -0.8(6) . . . . ?
C18 C19 C20 C21 0.5(5) . . . . ?
C18 C19 C20 N1 -178.3(3) . . . . ?
C22 N1 C20 C19 177.9(3) . . . . ?
C22 N1 C20 C21 -1.0(4) . . . . ?
C17 C16 C21 C20 0.7(4) . . . . ?
C17 C16 C21 C8 175.6(3) . . . . ?
C19 C20 C21 C16 -0.5(5) . . . . ?
N1 C20 C21 C16 178.5(3) . . . . ?
C19 C20 C21 C8 -176.6(3) . . . . ?
N1 C20 C21 C8 2.4(3) . . . . ?
C22 C8 C21 C16 -177.9(3) . . . . ?
C7 C8 C21 C16 -61.1(4) . . . . ?
C9 C8 C21 C16 61.2(4) . . . . ?
C22 C8 C21 C20 -2.5(3) . . . . ?
C7 C8 C21 C20 114.3(3) . . . . ?
C9 C8 C21 C20 -123.4(3) . . . . ?
C20 N1 C22 C23 -178.3(3) . . . . ?
C20 N1 C22 C8 -0.8(3) . . . . ?
C21 C8 C22 N1 2.1(3) . . . . ?
C7 C8 C22 N1 -116.9(3) . . . . ?
C9 C8 C22 N1 125.4(3) . . . . ?
C21 C8 C22 C23 179.6(3) . . . . ?
C7 C8 C22 C23 60.6(4) . . . . ?
C9 C8 C22 C23 -57.1(4) . . . . ?
C3 C4 C24 C26 -119.5(3) . . . . ?
C5 C4 C24 C26 58.6(4) . . . . ?
C3 C4 C24 C25 118.5(3) . . . . ?
C5 C4 C24 C25 -63.4(4) . . . . ?
C3 C4 C24 C27 -1.0(4) . . . . ?
C5 C4 C24 C27 177.1(3) . . . . ?

_refine_diff_density_max         0.211
_refine_diff_density_min         -0.211
_refine_diff_density_rms         0.048

