# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# 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_a_a
_database_code_depnum_ccdc_archive 'CCDC 2050136'
loop_
_audit_author_name
_audit_author_address
'zhaoling OBC RS-p-Cl'
;Shanghai Jiao Tong University
China
;
_audit_update_record             
;
2020-12-13 deposited with the CCDC.	2021-02-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H26 Cl N O2'
_chemical_formula_sum            'C28 H26 Cl N O2'
_chemical_formula_weight         443.95

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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   8.6212(9)
_cell_length_b                   11.7654(12)
_cell_length_c                   12.0329(12)
_cell_angle_alpha                90
_cell_angle_beta                 100.743(5)
_cell_angle_gamma                90
_cell_volume                     1199.1(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    5366
_cell_measurement_theta_min      3.74
_cell_measurement_theta_max      68.04

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_F_000             468
_exptl_transmission_factor_min   0.6263
_exptl_transmission_factor_max   0.7531
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    1.594
_shelx_estimated_absorpt_T_min   0.721
_shelx_estimated_absorpt_T_max   0.762
_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      297(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9023
_diffrn_reflns_av_unetI/netI     0.0666
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.739
_diffrn_reflns_theta_max         68.395
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_point_group_measured_fraction_full 0.940
_reflns_number_total             4141
_reflns_number_gt                3250
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.807
_reflns_Friedel_fraction_max     0.882
_reflns_Friedel_fraction_full    0.889

_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0943P)²+0.0905P] 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 1233 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.060(9)
_chemical_absolute_configuration AD
_refine_ls_number_reflns         4141
_refine_ls_number_parameters     290
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0511
_refine_ls_wR_factor_ref         0.1678
_refine_ls_wR_factor_gt          0.1545
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.004
_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
Cl1 Cl 0.9260(2) 0.75458(15) 1.03927(14) 0.1202(6) Uani 1 1 d . . . . .
C1 C 0.4435(6) 0.5406(4) 0.1427(4) 0.0761(12) Uani 1 1 d . . . . .
N1 N 0.7473(4) 0.4527(3) 0.5581(3) 0.0646(8) Uani 1 1 d . . . . .
O1 O 0.8227(5) 0.2700(3) 0.3347(4) 0.1068(12) Uani 1 1 d . . . . .
O2 O 0.9068(6) 0.4422(3) 0.3975(4) 0.1103(14) Uani 1 1 d . . . . .
C2 C 0.5176(7) 0.6448(4) 0.1629(4) 0.0845(13) Uani 1 1 d . . . . .
H2 H 0.581457 0.658571 0.232828 0.101 Uiso 1 1 calc R U . . .
C5 C 0.3320(10) 0.6095(9) -0.0448(6) 0.129(3) Uani 1 1 d . . . . .
H5 H 0.267989 0.597597 -0.115071 0.154 Uiso 1 1 calc R U . . .
C4 C 0.4060(11) 0.7107(9) -0.0223(8) 0.132(3) Uani 1 1 d . . . . .
H4 H 0.393701 0.767544 -0.076892 0.159 Uiso 1 1 calc R U . . .
C3 C 0.4989(9) 0.7288(6) 0.0813(6) 0.1077(19) Uani 1 1 d . . . . .
H3 H 0.549894 0.798174 0.096973 0.129 Uiso 1 1 calc R U . . .
C6 C 0.3504(7) 0.5222(6) 0.0361(5) 0.1044(18) Uani 1 1 d . . . . .
H6 H 0.300932 0.452538 0.018815 0.125 Uiso 1 1 calc R U . . .
C7 C 0.4603(6) 0.4498(4) 0.2268(4) 0.0742(11) Uani 1 1 d . . . . .
H7 H 0.428501 0.377659 0.200185 0.089 Uiso 1 1 calc R U . . .
C8 C 0.5157(5) 0.4586(3) 0.3363(4) 0.0687(10) Uani 1 1 d . . . . .
H8 H 0.542699 0.530524 0.365624 0.082 Uiso 1 1 calc R U . . .
C9 C 0.5379(5) 0.3590(3) 0.4171(4) 0.0691(10) Uani 1 1 d . . . . .
H9 H 0.520732 0.290166 0.370591 0.083 Uiso 1 1 calc R U . . .
C10 C 0.4175(5) 0.3564(3) 0.4940(4) 0.0673(10) Uani 1 1 d . . . . .
C11 C 0.3911(5) 0.4501(4) 0.5590(4) 0.0780(12) Uani 1 1 d . . . . .
H11 H 0.448602 0.516494 0.555507 0.094 Uiso 1 1 calc R U . . .
C12 C 0.2796(7) 0.4455(6) 0.6289(5) 0.0984(16) Uani 1 1 d . . . . .
H12 H 0.261240 0.508053 0.671917 0.118 Uiso 1 1 calc R U . . .
C13 C 0.1954(7) 0.3437(7) 0.6329(6) 0.109(2) Uani 1 1 d . . . . .
H13 H 0.121599 0.338371 0.679966 0.131 Uiso 1 1 calc R U . . .
C14 C 0.2206(7) 0.2533(6) 0.5689(6) 0.1028(18) Uani 1 1 d . . . . .
H14 H 0.163201 0.186846 0.571877 0.123 Uiso 1 1 calc R U . . .
C15 C 0.3286(5) 0.2591(4) 0.5008(4) 0.0811(13) Uani 1 1 d . . . . .
H15 H 0.343773 0.196121 0.457254 0.097 Uiso 1 1 calc R U . . .
C16 C 0.7120(5) 0.3532(3) 0.4839(4) 0.0668(10) Uani 1 1 d . . . . .
C17 C 0.7420(5) 0.2484(4) 0.5616(4) 0.0762(11) Uani 1 1 d . . . . .
H17A H 0.657041 0.193606 0.542935 0.091 Uiso 1 1 calc R U . . .
H17B H 0.840896 0.211905 0.555313 0.091 Uiso 1 1 calc R U . . .
C18 C 0.7484(7) 0.2953(4) 0.6777(5) 0.0837(13) Uani 1 1 d . . . . .
H18A H 0.837495 0.264800 0.730471 0.100 Uiso 1 1 calc R U . . .
H18B H 0.651926 0.279040 0.705228 0.100 Uiso 1 1 calc R U . . .
C19 C 0.7671(5) 0.4214(3) 0.6604(4) 0.0663(10) Uani 1 1 d . . . . .
C20 C 0.8046(5) 0.5026(3) 0.7545(4) 0.0684(10) Uani 1 1 d . . . . .
C21 C 0.7501(7) 0.4880(5) 0.8541(5) 0.0907(14) Uani 1 1 d . . . . .
H21 H 0.689451 0.424358 0.862794 0.109 Uiso 1 1 calc R U . . .
C22 C 0.7837(8) 0.5660(5) 0.9419(5) 0.1012(17) Uani 1 1 d . . . . .
H22 H 0.743235 0.556759 1.007797 0.121 Uiso 1 1 calc R U . . .
C23 C 0.8779(6) 0.6570(4) 0.9290(4) 0.0835(13) Uani 1 1 d . . . . .
C24 C 0.9355(7) 0.6736(4) 0.8320(5) 0.0871(14) Uani 1 1 d . . . . .
H24 H 0.999751 0.735783 0.825327 0.105 Uiso 1 1 calc R U . . .
C25 C 0.8978(6) 0.5973(4) 0.7441(4) 0.0795(12) Uani 1 1 d . . . . .
H25 H 0.934793 0.609269 0.677193 0.095 Uiso 1 1 calc R U . . .
C26 C 0.8189(6) 0.3503(4) 0.3967(5) 0.0826(12) Uani 1 1 d . . . . .
C27 C 1.0314(10) 0.4450(7) 0.3255(7) 0.132(3) Uani 1 1 d D . . . .
H27A H 1.124182 0.485140 0.364212 0.158 Uiso 1 1 calc R U . . .
H27B H 1.061917 0.368428 0.308941 0.158 Uiso 1 1 calc R U . . .
C28 C 0.9679(17) 0.4992(9) 0.2301(9) 0.194(6) Uani 1 1 d D . . . .
H28A H 0.891768 0.450702 0.184614 0.291 Uiso 1 1 calc R U . . .
H28B H 1.049513 0.518238 0.188850 0.291 Uiso 1 1 calc R U . . .
H28C H 0.916948 0.567390 0.248324 0.291 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
Cl1 C23 1.745(5) . ?
C1 C2 1.383(8) . ?
C1 C6 1.397(7) . ?
C1 C7 1.460(7) . ?
N1 C19 1.266(5) . ?
N1 C16 1.469(5) . ?
O1 C26 1.208(6) . ?
O2 C26 1.319(7) . ?
O2 C27 1.501(9) . ?
C2 C3 1.381(7) . ?
C2 H2 0.9300 . ?
C5 C4 1.354(13) . ?
C5 C6 1.403(10) . ?
C5 H5 0.9300 . ?
C4 C3 1.366(12) . ?
C4 H4 0.9300 . ?
C3 H3 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.319(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.512(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.514(7) . ?
C9 C16 1.567(6) . ?
C9 H9 0.9800 . ?
C10 C15 1.389(6) . ?
C10 C11 1.395(7) . ?
C11 C12 1.392(8) . ?
C11 H11 0.9300 . ?
C12 C13 1.406(10) . ?
C12 H12 0.9300 . ?
C13 C14 1.353(10) . ?
C13 H13 0.9300 . ?
C14 C15 1.352(8) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C26 1.521(7) . ?
C16 C17 1.540(6) . ?
C17 C18 1.493(7) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.510(6) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.471(6) . ?
C20 C21 1.377(7) . ?
C20 C25 1.393(6) . ?
C21 C22 1.389(8) . ?
C21 H21 0.9300 . ?
C22 C23 1.370(9) . ?
C22 H22 0.9300 . ?
C23 C24 1.365(8) . ?
C24 C25 1.380(7) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C27 C28 1.338(10) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 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
C2 C1 C6 117.8(5) . . ?
C2 C1 C7 122.9(4) . . ?
C6 C1 C7 119.3(5) . . ?
C19 N1 C16 109.5(3) . . ?
C26 O2 C27 119.1(5) . . ?
C3 C2 C1 121.4(5) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C4 C5 C6 121.1(7) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C5 C4 C3 119.6(7) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C3 C2 120.5(7) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C1 C6 C5 119.7(7) . . ?
C1 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C8 C7 C1 127.3(4) . . ?
C8 C7 H7 116.4 . . ?
C1 C7 H7 116.4 . . ?
C7 C8 C9 124.1(4) . . ?
C7 C8 H8 117.9 . . ?
C9 C8 H8 117.9 . . ?
C8 C9 C10 112.9(3) . . ?
C8 C9 C16 111.0(4) . . ?
C10 C9 C16 112.7(4) . . ?
C8 C9 H9 106.6 . . ?
C10 C9 H9 106.6 . . ?
C16 C9 H9 106.6 . . ?
C15 C10 C11 118.0(5) . . ?
C15 C10 C9 120.1(4) . . ?
C11 C10 C9 121.9(4) . . ?
C12 C11 C10 120.7(5) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C11 C12 C13 118.2(6) . . ?
C11 C12 H12 120.9 . . ?
C13 C12 H12 120.9 . . ?
C14 C13 C12 120.8(6) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C13 C14 C15 120.5(6) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C14 C15 C10 121.7(5) . . ?
C14 C15 H15 119.1 . . ?
C10 C15 H15 119.1 . . ?
N1 C16 C26 110.7(3) . . ?
N1 C16 C17 106.1(3) . . ?
C26 C16 C17 110.3(3) . . ?
N1 C16 C9 110.3(3) . . ?
C26 C16 C9 107.0(4) . . ?
C17 C16 C9 112.5(3) . . ?
C18 C17 C16 104.1(3) . . ?
C18 C17 H17A 110.9 . . ?
C16 C17 H17A 110.9 . . ?
C18 C17 H17B 110.9 . . ?
C16 C17 H17B 110.9 . . ?
H17A C17 H17B 109.0 . . ?
C17 C18 C19 102.8(4) . . ?
C17 C18 H18A 111.2 . . ?
C19 C18 H18A 111.2 . . ?
C17 C18 H18B 111.2 . . ?
C19 C18 H18B 111.2 . . ?
H18A C18 H18B 109.1 . . ?
N1 C19 C20 122.0(4) . . ?
N1 C19 C18 114.9(4) . . ?
C20 C19 C18 123.1(4) . . ?
C21 C20 C25 118.3(4) . . ?
C21 C20 C19 121.8(4) . . ?
C25 C20 C19 119.9(4) . . ?
C20 C21 C22 121.5(5) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 H21 119.2 . . ?
C23 C22 C21 118.3(6) . . ?
C23 C22 H22 120.8 . . ?
C21 C22 H22 120.8 . . ?
C24 C23 C22 121.8(5) . . ?
C24 C23 Cl1 118.9(4) . . ?
C22 C23 Cl1 119.3(5) . . ?
C23 C24 C25 119.4(5) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C24 C25 C20 120.6(5) . . ?
C24 C25 H25 119.7 . . ?
C20 C25 H25 119.7 . . ?
O1 C26 O2 124.3(5) . . ?
O1 C26 C16 122.3(5) . . ?
O2 C26 C16 113.4(4) . . ?
C28 C27 O2 106.5(7) . . ?
C28 C27 H27A 110.4 . . ?
O2 C27 H27A 110.4 . . ?
C28 C27 H27B 110.4 . . ?
O2 C27 H27B 110.4 . . ?
H27A C27 H27B 108.6 . . ?
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
C6 C1 C2 C3 1.0(8) . . . . ?
C7 C1 C2 C3 -180.0(5) . . . . ?
C6 C5 C4 C3 -0.7(13) . . . . ?
C5 C4 C3 C2 -0.1(11) . . . . ?
C1 C2 C3 C4 -0.1(9) . . . . ?
C2 C1 C6 C5 -1.6(9) . . . . ?
C7 C1 C6 C5 179.2(6) . . . . ?
C4 C5 C6 C1 1.5(11) . . . . ?
C2 C1 C7 C8 15.5(8) . . . . ?
C6 C1 C7 C8 -165.5(5) . . . . ?
C1 C7 C8 C9 -176.5(4) . . . . ?
C7 C8 C9 C10 -107.5(5) . . . . ?
C7 C8 C9 C16 124.9(5) . . . . ?
C8 C9 C10 C15 126.7(4) . . . . ?
C16 C9 C10 C15 -106.5(4) . . . . ?
C8 C9 C10 C11 -52.8(5) . . . . ?
C16 C9 C10 C11 74.0(4) . . . . ?
C15 C10 C11 C12 0.4(6) . . . . ?
C9 C10 C11 C12 180.0(4) . . . . ?
C10 C11 C12 C13 0.4(7) . . . . ?
C11 C12 C13 C14 -1.0(9) . . . . ?
C12 C13 C14 C15 0.7(9) . . . . ?
C13 C14 C15 C10 0.3(8) . . . . ?
C11 C10 C15 C14 -0.8(6) . . . . ?
C9 C10 C15 C14 179.6(4) . . . . ?
C19 N1 C16 C26 -129.2(4) . . . . ?
C19 N1 C16 C17 -9.6(4) . . . . ?
C19 N1 C16 C9 112.5(4) . . . . ?
C8 C9 C16 N1 65.4(5) . . . . ?
C10 C9 C16 N1 -62.4(4) . . . . ?
C8 C9 C16 C26 -55.1(4) . . . . ?
C10 C9 C16 C26 177.1(4) . . . . ?
C8 C9 C16 C17 -176.3(3) . . . . ?
C10 C9 C16 C17 55.9(4) . . . . ?
N1 C16 C17 C18 15.5(4) . . . . ?
C26 C16 C17 C18 135.4(4) . . . . ?
C9 C16 C17 C18 -105.2(4) . . . . ?
C16 C17 C18 C19 -15.0(5) . . . . ?
C16 N1 C19 C20 179.8(4) . . . . ?
C16 N1 C19 C18 -0.5(5) . . . . ?
C17 C18 C19 N1 10.6(6) . . . . ?
C17 C18 C19 C20 -169.8(4) . . . . ?
N1 C19 C20 C21 146.0(5) . . . . ?
C18 C19 C20 C21 -33.6(7) . . . . ?
N1 C19 C20 C25 -34.1(6) . . . . ?
C18 C19 C20 C25 146.3(5) . . . . ?
C25 C20 C21 C22 1.2(8) . . . . ?
C19 C20 C21 C22 -178.9(5) . . . . ?
C20 C21 C22 C23 -2.3(9) . . . . ?
C21 C22 C23 C24 1.5(9) . . . . ?
C21 C22 C23 Cl1 -178.4(5) . . . . ?
C22 C23 C24 C25 0.3(8) . . . . ?
Cl1 C23 C24 C25 -179.7(4) . . . . ?
C23 C24 C25 C20 -1.5(8) . . . . ?
C21 C20 C25 C24 0.7(7) . . . . ?
C19 C20 C25 C24 -179.2(4) . . . . ?
C27 O2 C26 O1 -6.1(9) . . . . ?
C27 O2 C26 C16 172.8(5) . . . . ?
N1 C16 C26 O1 171.9(5) . . . . ?
C17 C16 C26 O1 54.8(6) . . . . ?
C9 C16 C26 O1 -67.9(6) . . . . ?
N1 C16 C26 O2 -7.0(6) . . . . ?
C17 C16 C26 O2 -124.1(5) . . . . ?
C9 C16 C26 O2 113.2(4) . . . . ?
C26 O2 C27 C28 97.1(9) . . . . ?

_refine_diff_density_max         0.278
_refine_diff_density_min         -0.219
_refine_diff_density_rms         0.037

####################################################################### 
# 
# 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_t_a
_database_code_depnum_ccdc_archive 'CCDC 2050137'
loop_
_audit_author_name
_audit_author_address
'zhaoling OBC SS-p-OMe'
;Shanghai Jiao Tong University
China
;
_audit_update_record             
;
2020-12-13 deposited with the CCDC.	2021-02-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H29 N O3'
_chemical_formula_sum            'C29 H29 N O3'
_chemical_formula_weight         439.53

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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   11.768(3)
_cell_length_b                   8.713(4)
_cell_length_c                   12.220(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.67(2)
_cell_angle_gamma                90
_cell_volume                     1244.5(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    9991
_cell_measurement_theta_min      4.93
_cell_measurement_theta_max      68.03

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_F_000             468
_exptl_transmission_factor_min   0.5992
_exptl_transmission_factor_max   0.7531
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.596
_shelx_estimated_absorpt_T_min   0.911
_shelx_estimated_absorpt_T_max   0.932
_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      297(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18001
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.642
_diffrn_reflns_theta_max         68.345
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             4504
_reflns_number_gt                3997
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.841
_reflns_Friedel_fraction_max     0.967
_reflns_Friedel_fraction_full    0.969

_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0716P)²+0.0711P] 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 1634 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.20(11)
_chemical_absolute_configuration AD
_refine_ls_number_reflns         4504
_refine_ls_number_parameters     300
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0415
_refine_ls_wR_factor_ref         0.1222
_refine_ls_wR_factor_gt          0.1152
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.061
_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 0.59471(18) 0.3365(2) 0.70867(15) 0.0607(5) Uani 1 1 d . . . . .
C1 C 0.1834(2) 0.5867(4) 0.9114(2) 0.0780(7) Uani 1 1 d . . . . .
O1 O 0.4759(3) 0.2114(4) 0.9311(2) 0.1242(10) Uani 1 1 d . . . . .
O2 O 0.3878(2) 0.2083(3) 0.76119(19) 0.0917(6) Uani 1 1 d . . . . .
C2 C 0.0773(3) 0.6543(5) 0.8853(3) 0.1044(11) Uani 1 1 d . . . . .
H2 H 0.051985 0.677023 0.812126 0.125 Uiso 1 1 calc R U . . .
C4 C 0.0433(4) 0.6556(7) 1.0740(5) 0.1344(19) Uani 1 1 d . . . . .
H4 H -0.003221 0.679062 1.128278 0.161 Uiso 1 1 calc R U . . .
O3 O 0.9828(2) 0.2851(4) 0.3905(2) 0.1174(10) Uani 1 1 d . . . . .
C3 C 0.0083(4) 0.6888(7) 0.9663(5) 0.1297(17) Uani 1 1 d . . . . .
H3 H -0.062523 0.734908 0.947153 0.156 Uiso 1 1 calc R U . . .
C5 C 0.1477(4) 0.5873(7) 1.1016(3) 0.1242(15) Uani 1 1 d . . . . .
H5 H 0.171876 0.563785 1.174869 0.149 Uiso 1 1 calc R U . . .
C6 C 0.2162(3) 0.5538(5) 1.0220(3) 0.0981(10) Uani 1 1 d . . . . .
H6 H 0.286835 0.507662 1.042183 0.118 Uiso 1 1 calc R U . . .
C7 C 0.2583(2) 0.5536(3) 0.8270(2) 0.0727(7) Uani 1 1 d . . . . .
H7 H 0.223359 0.525551 0.757711 0.087 Uiso 1 1 calc R U . . .
C8 C 0.3708(2) 0.5601(3) 0.8403(2) 0.0670(6) Uani 1 1 d . . . . .
H8 H 0.405809 0.592009 0.908628 0.080 Uiso 1 1 calc R U . . .
C9 C 0.4476(2) 0.5201(3) 0.75433(18) 0.0617(6) Uani 1 1 d . . . . .
H9 H 0.398870 0.475455 0.691911 0.074 Uiso 1 1 calc R U . . .
C10 C 0.5078(2) 0.6563(3) 0.7103(2) 0.0638(6) Uani 1 1 d . . . . .
C11 C 0.5381(2) 0.6521(3) 0.6043(2) 0.0698(6) Uani 1 1 d . . . . .
H11 H 0.521220 0.565040 0.561420 0.084 Uiso 1 1 calc R U . . .
C12 C 0.5928(3) 0.7736(4) 0.5606(3) 0.0851(8) Uani 1 1 d . . . . .
H12 H 0.612453 0.768123 0.489130 0.102 Uiso 1 1 calc R U . . .
C13 C 0.6179(3) 0.9027(4) 0.6229(3) 0.0948(10) Uani 1 1 d . . . . .
H13 H 0.654869 0.985182 0.594074 0.114 Uiso 1 1 calc R U . . .
C14 C 0.5885(3) 0.9094(4) 0.7273(3) 0.0945(9) Uani 1 1 d . . . . .
H14 H 0.605427 0.997234 0.769308 0.113 Uiso 1 1 calc R U . . .
C15 C 0.5343(3) 0.7886(3) 0.7718(3) 0.0818(7) Uani 1 1 d . . . . .
H15 H 0.515190 0.795326 0.843400 0.098 Uiso 1 1 calc R U . . .
C16 C 0.5343(2) 0.3923(3) 0.79959(18) 0.0622(5) Uani 1 1 d . . . . .
C17 C 0.6274(2) 0.4488(4) 0.8891(2) 0.0749(7) Uani 1 1 d . . . . .
H17A H 0.605142 0.544560 0.921076 0.090 Uiso 1 1 calc R U . . .
H17B H 0.642667 0.373128 0.947145 0.090 Uiso 1 1 calc R U . . .
C18 C 0.7313(2) 0.4713(4) 0.8273(2) 0.0782(7) Uani 1 1 d . . . . .
H18A H 0.743116 0.578928 0.811620 0.094 Uiso 1 1 calc R U . . .
H18B H 0.800044 0.430317 0.868531 0.094 Uiso 1 1 calc R U . . .
C19 C 0.6988(2) 0.3818(3) 0.72338(19) 0.0626(6) Uani 1 1 d . . . . .
C20 C 0.7771(2) 0.3550(3) 0.6399(2) 0.0666(6) Uani 1 1 d . . . . .
C21 C 0.8918(3) 0.3924(4) 0.6574(3) 0.0877(9) Uani 1 1 d . . . . .
H21 H 0.921734 0.432956 0.725122 0.105 Uiso 1 1 calc R U . . .
C22 C 0.9636(3) 0.3707(5) 0.5759(3) 0.0983(11) Uani 1 1 d . . . . .
H22 H 1.040490 0.397579 0.588970 0.118 Uiso 1 1 calc R U . . .
C23 C 0.9207(3) 0.3097(4) 0.4767(3) 0.0862(8) Uani 1 1 d . . . . .
C24 C 0.8070(3) 0.2714(4) 0.4582(2) 0.0869(9) Uani 1 1 d . . . . .
H24 H 0.777714 0.229742 0.390697 0.104 Uiso 1 1 calc R U . . .
C25 C 0.7361(2) 0.2941(3) 0.5383(2) 0.0734(7) Uani 1 1 d . . . . .
H25 H 0.659183 0.268022 0.524119 0.088 Uiso 1 1 calc R U . . .
C26 C 1.1010(4) 0.3270(9) 0.4045(5) 0.160(2) Uani 1 1 d . . . . .
H26A H 1.133115 0.310557 0.336786 0.240 Uiso 1 1 calc R U . . .
H26B H 1.141053 0.265245 0.461593 0.240 Uiso 1 1 calc R U . . .
H26C H 1.108226 0.433351 0.424690 0.240 Uiso 1 1 calc R U . . .
C27 C 0.4643(3) 0.2603(4) 0.8397(2) 0.0754(7) Uani 1 1 d . . . . .
C28 C 0.3138(4) 0.0864(6) 0.7907(5) 0.147(2) Uani 1 1 d D . . . .
H28A H 0.342205 -0.010459 0.765817 0.177 Uiso 1 1 calc R U . . .
H28B H 0.317537 0.081993 0.870378 0.177 Uiso 1 1 calc R U . . .
C29 C 0.2075(6) 0.1020(12) 0.7496(10) 0.295(7) Uani 1 1 d D . . . .
H29A H 0.200824 0.185808 0.698288 0.442 Uiso 1 1 calc R U . . .
H29B H 0.161457 0.122524 0.807916 0.442 Uiso 1 1 calc R U . . .
H29C H 0.181563 0.009220 0.712387 0.442 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 C19 1.279(3) . ?
N1 C16 1.470(3) . ?
C1 C2 1.384(5) . ?
C1 C6 1.391(5) . ?
C1 C7 1.461(4) . ?
O1 C27 1.188(3) . ?
O2 C27 1.317(4) . ?
O2 C28 1.446(4) . ?
C2 C3 1.385(5) . ?
C2 H2 0.9300 . ?
C4 C3 1.364(7) . ?
C4 C5 1.371(8) . ?
C4 H4 0.9300 . ?
O3 C23 1.367(3) . ?
O3 C26 1.429(5) . ?
C3 H3 0.9300 . ?
C5 C6 1.367(5) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.316(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.504(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.512(4) . ?
C9 C16 1.567(3) . ?
C9 H9 0.9800 . ?
C10 C11 1.384(4) . ?
C10 C15 1.391(4) . ?
C11 C12 1.378(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.372(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.361(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.376(5) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C27 1.528(4) . ?
C16 C17 1.536(4) . ?
C17 C18 1.523(4) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.501(3) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.471(4) . ?
C20 C21 1.381(4) . ?
C20 C25 1.384(4) . ?
C21 C22 1.392(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.365(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.372(4) . ?
C24 C25 1.372(4) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C28 C29 1.300(9) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 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
C19 N1 C16 109.3(2) . . ?
C2 C1 C6 117.0(3) . . ?
C2 C1 C7 121.5(3) . . ?
C6 C1 C7 121.5(3) . . ?
C27 O2 C28 116.8(3) . . ?
C1 C2 C3 121.0(4) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 H2 119.5 . . ?
C3 C4 C5 119.4(4) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C23 O3 C26 117.8(3) . . ?
C4 C3 C2 120.5(5) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C6 C5 C4 120.3(4) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C1 121.8(4) . . ?
C5 C6 H6 119.1 . . ?
C1 C6 H6 119.1 . . ?
C8 C7 C1 125.8(3) . . ?
C8 C7 H7 117.1 . . ?
C1 C7 H7 117.1 . . ?
C7 C8 C9 125.6(2) . . ?
C7 C8 H8 117.2 . . ?
C9 C8 H8 117.2 . . ?
C8 C9 C10 114.3(2) . . ?
C8 C9 C16 109.72(18) . . ?
C10 C9 C16 111.8(2) . . ?
C8 C9 H9 106.9 . . ?
C10 C9 H9 106.9 . . ?
C16 C9 H9 106.9 . . ?
C11 C10 C15 117.5(3) . . ?
C11 C10 C9 119.6(2) . . ?
C15 C10 C9 122.9(2) . . ?
C12 C11 C10 121.7(3) . . ?
C12 C11 H11 119.2 . . ?
C10 C11 H11 119.2 . . ?
C13 C12 C11 119.7(3) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C14 C13 C12 119.6(3) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C13 C14 C15 121.2(3) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 H14 119.4 . . ?
C14 C15 C10 120.4(3) . . ?
C14 C15 H15 119.8 . . ?
C10 C15 H15 119.8 . . ?
N1 C16 C27 108.6(2) . . ?
N1 C16 C17 106.1(2) . . ?
C27 C16 C17 112.3(2) . . ?
N1 C16 C9 108.70(17) . . ?
C27 C16 C9 107.2(2) . . ?
C17 C16 C9 113.9(2) . . ?
C18 C17 C16 103.6(2) . . ?
C18 C17 H17A 111.0 . . ?
C16 C17 H17A 111.0 . . ?
C18 C17 H17B 111.0 . . ?
C16 C17 H17B 111.0 . . ?
H17A C17 H17B 109.0 . . ?
C19 C18 C17 102.2(2) . . ?
C19 C18 H18A 111.3 . . ?
C17 C18 H18A 111.3 . . ?
C19 C18 H18B 111.3 . . ?
C17 C18 H18B 111.3 . . ?
H18A C18 H18B 109.2 . . ?
N1 C19 C20 121.3(2) . . ?
N1 C19 C18 115.2(2) . . ?
C20 C19 C18 123.4(2) . . ?
C21 C20 C25 117.5(2) . . ?
C21 C20 C19 122.3(2) . . ?
C25 C20 C19 120.1(2) . . ?
C20 C21 C22 121.3(3) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 H21 119.3 . . ?
C23 C22 C21 119.7(3) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C22 C23 O3 124.7(3) . . ?
C22 C23 C24 119.6(3) . . ?
O3 C23 C24 115.6(3) . . ?
C23 C24 C25 120.6(3) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C24 C25 C20 121.2(3) . . ?
C24 C25 H25 119.4 . . ?
C20 C25 H25 119.4 . . ?
O3 C26 H26A 109.5 . . ?
O3 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O3 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O1 C27 O2 123.8(3) . . ?
O1 C27 C16 124.3(3) . . ?
O2 C27 C16 111.9(2) . . ?
C29 C28 O2 114.1(5) . . ?
C29 C28 H28A 108.7 . . ?
O2 C28 H28A 108.7 . . ?
C29 C28 H28B 108.7 . . ?
O2 C28 H28B 108.7 . . ?
H28A C28 H28B 107.6 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 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 0.7(6) . . . . ?
C7 C1 C2 C3 -178.3(4) . . . . ?
C5 C4 C3 C2 -0.1(8) . . . . ?
C1 C2 C3 C4 -0.5(8) . . . . ?
C3 C4 C5 C6 0.4(8) . . . . ?
C4 C5 C6 C1 -0.1(7) . . . . ?
C2 C1 C6 C5 -0.4(6) . . . . ?
C7 C1 C6 C5 178.6(4) . . . . ?
C2 C1 C7 C8 145.8(3) . . . . ?
C6 C1 C7 C8 -33.2(5) . . . . ?
C1 C7 C8 C9 177.5(3) . . . . ?
C7 C8 C9 C10 110.2(3) . . . . ?
C7 C8 C9 C16 -123.4(3) . . . . ?
C8 C9 C10 C11 -151.8(2) . . . . ?
C16 C9 C10 C11 82.9(3) . . . . ?
C8 C9 C10 C15 27.9(3) . . . . ?
C16 C9 C10 C15 -97.4(3) . . . . ?
C15 C10 C11 C12 0.1(4) . . . . ?
C9 C10 C11 C12 179.8(2) . . . . ?
C10 C11 C12 C13 -0.1(4) . . . . ?
C11 C12 C13 C14 -0.1(5) . . . . ?
C12 C13 C14 C15 0.3(5) . . . . ?
C13 C14 C15 C10 -0.3(5) . . . . ?
C11 C10 C15 C14 0.1(4) . . . . ?
C9 C10 C15 C14 -179.6(3) . . . . ?
C19 N1 C16 C27 -134.3(2) . . . . ?
C19 N1 C16 C17 -13.4(3) . . . . ?
C19 N1 C16 C9 109.4(2) . . . . ?
C8 C9 C16 N1 170.4(2) . . . . ?
C10 C9 C16 N1 -61.8(2) . . . . ?
C8 C9 C16 C27 53.2(3) . . . . ?
C10 C9 C16 C27 -179.0(2) . . . . ?
C8 C9 C16 C17 -71.6(3) . . . . ?
C10 C9 C16 C17 56.2(3) . . . . ?
N1 C16 C17 C18 18.8(3) . . . . ?
C27 C16 C17 C18 137.3(2) . . . . ?
C9 C16 C17 C18 -100.7(2) . . . . ?
C16 C17 C18 C19 -16.8(3) . . . . ?
C16 N1 C19 C20 -174.3(2) . . . . ?
C16 N1 C19 C18 2.0(3) . . . . ?
C17 C18 C19 N1 10.1(3) . . . . ?
C17 C18 C19 C20 -173.6(2) . . . . ?
N1 C19 C20 C21 -175.0(3) . . . . ?
C18 C19 C20 C21 9.0(4) . . . . ?
N1 C19 C20 C25 6.8(4) . . . . ?
C18 C19 C20 C25 -169.2(3) . . . . ?
C25 C20 C21 C22 0.4(5) . . . . ?
C19 C20 C21 C22 -177.8(3) . . . . ?
C20 C21 C22 C23 -0.7(6) . . . . ?
C21 C22 C23 O3 179.1(4) . . . . ?
C21 C22 C23 C24 0.4(6) . . . . ?
C26 O3 C23 C22 -0.4(7) . . . . ?
C26 O3 C23 C24 178.4(5) . . . . ?
C22 C23 C24 C25 0.1(6) . . . . ?
O3 C23 C24 C25 -178.7(3) . . . . ?
C23 C24 C25 C20 -0.4(5) . . . . ?
C21 C20 C25 C24 0.2(5) . . . . ?
C19 C20 C25 C24 178.4(3) . . . . ?
C28 O2 C27 O1 1.0(5) . . . . ?
C28 O2 C27 C16 -178.0(3) . . . . ?
N1 C16 C27 O1 120.6(3) . . . . ?
C17 C16 C27 O1 3.7(4) . . . . ?
C9 C16 C27 O1 -122.1(3) . . . . ?
N1 C16 C27 O2 -60.4(3) . . . . ?
C17 C16 C27 O2 -177.4(2) . . . . ?
C9 C16 C27 O2 56.9(3) . . . . ?
C27 O2 C28 C29 138.1(8) . . . . ?

_refine_diff_density_max         0.201
_refine_diff_density_min         -0.142
_refine_diff_density_rms         0.025

