# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4be
_database_code_depnum_ccdc_archive 'CCDC 2163098'
loop_
_audit_author_name
_audit_author_address
sdfvgdf
;dfdc
China
;
_audit_update_record             
;
2022-05-21 deposited with the CCDC.	2022-05-30 downloaded from the CCDC.
;
_audit_creation_date             2022-05-20
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H18 Br N O4 S, 1[CHCl3]'
_chemical_formula_sum            'C24 H19 Br Cl3 N O4 S'
_chemical_formula_weight         603.72
_chemical_melting_point          ?
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.2738(9)
_cell_length_b                   11.6678(9)
_cell_length_c                   12.4456(9)
_cell_angle_alpha                99.949(6)
_cell_angle_beta                 109.200(7)
_cell_angle_gamma                108.757(7)
_cell_volume                     1267.71(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3231
_cell_measurement_temperature    199.99(10)
_cell_measurement_theta_max      27.2360
_cell_measurement_theta_min      2.2870
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.051
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44096
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_unetI/netI     0.0545
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8237
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.993
_diffrn_reflns_theta_max         24.993
_diffrn_reflns_theta_min         2.210
_diffrn_ambient_temperature      199.99(10)
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -58.00  38.00   1.00    3.00    --   11.90 -57.00  60.00   96
  2  ω    -14.00  76.00   1.00    3.00    --   11.90  77.00 -30.00   90
  3  ω    -13.00  82.00   1.00    3.00    --   11.90  57.00-150.00   95
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3543
_reflns_number_total             4445
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.543
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4445
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0451
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0665P)²+0.3395P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1218
_refine_ls_wR_factor_ref         0.1288
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C14(H14), C15(H15)
2.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C13(H13A,H13B), C16(H16A,H16B), C17(H17A,H17B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C19(H19), C20(H20), C22(H22), C23(H23)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Br1 Br 0.42088(5) 0.77052(4) 0.11153(4) 0.04888(17) Uani 1 1 d . . . . .
S1 S -0.31098(9) 0.07079(9) 0.13831(9) 0.0363(2) Uani 1 1 d . . . . .
O1 O 0.0783(3) 0.1665(2) 0.4377(2) 0.0371(6) Uani 1 1 d . . . . .
O2 O 0.0742(3) -0.1194(2) 0.1243(2) 0.0323(6) Uani 1 1 d . . . . .
O3 O 0.4113(3) 0.3030(2) 0.4361(2) 0.0379(6) Uani 1 1 d . . . . .
O4 O 0.4614(2) 0.2159(3) 0.2899(2) 0.0389(6) Uani 1 1 d . . . . .
N1 N -0.0461(3) 0.0698(2) 0.1683(2) 0.0209(6) Uani 1 1 d . . . . .
C1 C 0.2075(3) 0.0269(3) 0.4334(3) 0.0257(8) Uani 1 1 d . . . . .
C2 C 0.2763(4) 0.0289(4) 0.5507(3) 0.0347(9) Uani 1 1 d . . . . .
H2 H 0.278963 0.086590 0.614018 0.042 Uiso 1 1 calc R U . . .
C3 C 0.3401(4) -0.0564(4) 0.5706(3) 0.0400(10) Uani 1 1 d . . . . .
H3 H 0.387575 -0.055739 0.648680 0.048 Uiso 1 1 calc R U . . .
C4 C 0.3352(4) -0.1443(4) 0.4759(3) 0.0436(10) Uani 1 1 d . . . . .
H4 H 0.378007 -0.202002 0.491826 0.052 Uiso 1 1 calc R U . . .
C5 C 0.2674(4) -0.1467(3) 0.3588(3) 0.0328(8) Uani 1 1 d . . . . .
H5 H 0.264851 -0.204560 0.295758 0.039 Uiso 1 1 calc R U . . .
C6 C 0.2036(3) -0.0603(3) 0.3384(3) 0.0257(8) Uani 1 1 d . . . . .
C7 C 0.1201(3) -0.0459(3) 0.2229(3) 0.0218(7) Uani 1 1 d . . . . .
C8 C 0.0958(3) 0.0778(3) 0.2507(3) 0.0216(7) Uani 1 1 d . . . . .
C9 C 0.1238(3) 0.1021(3) 0.3859(3) 0.0235(7) Uani 1 1 d . . . . .
C10 C 0.2099(3) 0.1936(3) 0.2339(3) 0.0197(7) Uani 1 1 d . . . . .
C11 C 0.3679(3) 0.2456(3) 0.3326(3) 0.0257(8) Uani 1 1 d . . . . .
C12 C 0.3813(4) 0.1409(4) 0.1640(3) 0.0383(9) Uani 1 1 d . . . . .
H12A H 0.362043 0.051940 0.154326 0.046 Uiso 1 1 calc R U . . .
H12B H 0.439885 0.171412 0.119701 0.046 Uiso 1 1 calc R U . . .
C13 C 0.2336(3) 0.1575(3) 0.1198(3) 0.0217(7) Uani 1 1 d . . . . .
H13A H 0.151356 0.078971 0.062668 0.026 Uiso 1 1 calc R U . . .
H13B H 0.241626 0.224496 0.082584 0.026 Uiso 1 1 calc R U . . .
C14 C 0.1302(3) 0.2871(3) 0.2385(3) 0.0204(7) Uani 1 1 d . . . . .
H14 H 0.141313 0.316707 0.320978 0.024 Uiso 1 1 calc R U . . .
C15 C -0.0374(3) 0.1978(3) 0.1603(3) 0.0215(7) Uani 1 1 d . . . . .
H15 H -0.062231 0.197707 0.077184 0.026 Uiso 1 1 calc R U . . .
C16 C -0.1509(4) 0.2249(3) 0.2007(3) 0.0295(8) Uani 1 1 d . . . . .
H16A H -0.178616 0.288171 0.169335 0.035 Uiso 1 1 calc R U . . .
H16B H -0.111730 0.254365 0.287390 0.035 Uiso 1 1 calc R U . . .
C17 C -0.1843(3) -0.0075(3) 0.1769(3) 0.0286(8) Uani 1 1 d . . . . .
H17A H -0.162493 -0.012388 0.257532 0.034 Uiso 1 1 calc R U . . .
H17B H -0.228900 -0.093235 0.121874 0.034 Uiso 1 1 calc R U . . .
C18 C 0.1963(3) 0.4040(3) 0.2030(3) 0.0216(7) Uani 1 1 d . . . . .
C19 C 0.1403(4) 0.4128(3) 0.0886(3) 0.0305(8) Uani 1 1 d . . . . .
H19 H 0.055673 0.344699 0.029044 0.037 Uiso 1 1 calc R U . . .
C20 C 0.2067(4) 0.5200(3) 0.0603(3) 0.0354(9) Uani 1 1 d . . . . .
H20 H 0.167468 0.524132 -0.017034 0.042 Uiso 1 1 calc R U . . .
C21 C 0.3325(4) 0.6210(3) 0.1493(3) 0.0287(8) Uani 1 1 d . . . . .
C22 C 0.3905(4) 0.6157(3) 0.2646(3) 0.0329(8) Uani 1 1 d . . . . .
H22 H 0.475409 0.683889 0.323702 0.039 Uiso 1 1 calc R U . . .
C23 C 0.3218(4) 0.5086(3) 0.2914(3) 0.0292(8) Uani 1 1 d . . . . .
H23 H 0.359566 0.506006 0.369490 0.035 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
Br1 C21 1.906(3) . ?
S1 C16 1.821(3) . ?
S1 C17 1.807(4) . ?
O1 C9 1.206(4) . ?
O2 C7 1.209(4) . ?
O3 C11 1.199(4) . ?
O4 C11 1.345(4) . ?
O4 C12 1.454(4) . ?
N1 C8 1.442(4) . ?
N1 C15 1.491(4) . ?
N1 C17 1.467(4) . ?
C1 C2 1.389(5) . ?
C1 C6 1.401(5) . ?
C1 C9 1.480(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.371(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.398(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.385(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.383(5) . ?
C6 C7 1.481(5) . ?
C7 C8 1.543(5) . ?
C8 C9 1.568(4) . ?
C8 C10 1.575(4) . ?
C10 C11 1.520(4) . ?
C10 C13 1.530(4) . ?
C10 C14 1.565(4) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.523(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14 0.9800 . ?
C14 C15 1.547(4) . ?
C14 C18 1.525(4) . ?
C15 H15 0.9800 . ?
C15 C16 1.510(5) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.385(5) . ?
C18 C23 1.398(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.384(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.383(5) . ?
C21 C22 1.382(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.379(5) . ?
C23 H23 0.9300 . ?

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
C17 S1 C16 90.31(15) . . ?
C11 O4 C12 111.0(2) . . ?
C8 N1 C15 111.3(2) . . ?
C8 N1 C17 118.0(3) . . ?
C17 N1 C15 113.4(2) . . ?
C2 C1 C6 120.6(3) . . ?
C2 C1 C9 129.7(3) . . ?
C6 C1 C9 109.6(3) . . ?
C1 C2 H2 120.9 . . ?
C3 C2 C1 118.2(4) . . ?
C3 C2 H2 120.9 . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121.3(4) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.9(4) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 H5 121.0 . . ?
C6 C5 C4 118.0(3) . . ?
C6 C5 H5 121.0 . . ?
C1 C6 C7 110.1(3) . . ?
C5 C6 C1 121.0(3) . . ?
C5 C6 C7 128.9(3) . . ?
O2 C7 C6 126.5(3) . . ?
O2 C7 C8 125.5(3) . . ?
C6 C7 C8 107.9(3) . . ?
N1 C8 C7 113.5(2) . . ?
N1 C8 C9 117.6(2) . . ?
N1 C8 C10 100.7(2) . . ?
C7 C8 C9 101.4(3) . . ?
C7 C8 C10 113.5(2) . . ?
C9 C8 C10 110.7(2) . . ?
O1 C9 C1 127.6(3) . . ?
O1 C9 C8 125.0(3) . . ?
C1 C9 C8 107.3(3) . . ?
C11 C10 C8 112.3(2) . . ?
C11 C10 C13 103.3(2) . . ?
C11 C10 C14 113.4(2) . . ?
C13 C10 C8 113.1(2) . . ?
C13 C10 C14 116.0(3) . . ?
C14 C10 C8 99.2(2) . . ?
O3 C11 O4 121.2(3) . . ?
O3 C11 C10 128.4(3) . . ?
O4 C11 C10 110.4(3) . . ?
O4 C12 H12A 110.6 . . ?
O4 C12 H12B 110.6 . . ?
O4 C12 C13 105.8(3) . . ?
H12A C12 H12B 108.7 . . ?
C13 C12 H12A 110.6 . . ?
C13 C12 H12B 110.6 . . ?
C10 C13 H13A 111.0 . . ?
C10 C13 H13B 111.0 . . ?
C12 C13 C10 103.6(3) . . ?
C12 C13 H13A 111.0 . . ?
C12 C13 H13B 111.0 . . ?
H13A C13 H13B 109.0 . . ?
C10 C14 H14 107.9 . . ?
C15 C14 C10 102.2(2) . . ?
C15 C14 H14 107.9 . . ?
C18 C14 C10 113.8(2) . . ?
C18 C14 H14 107.9 . . ?
C18 C14 C15 116.7(3) . . ?
N1 C15 C14 103.8(2) . . ?
N1 C15 H15 109.6 . . ?
N1 C15 C16 107.9(3) . . ?
C14 C15 H15 109.6 . . ?
C16 C15 C14 116.1(3) . . ?
C16 C15 H15 109.6 . . ?
S1 C16 H16A 111.1 . . ?
S1 C16 H16B 111.1 . . ?
C15 C16 S1 103.1(2) . . ?
C15 C16 H16A 111.1 . . ?
C15 C16 H16B 111.1 . . ?
H16A C16 H16B 109.1 . . ?
S1 C17 H17A 110.5 . . ?
S1 C17 H17B 110.5 . . ?
N1 C17 S1 106.3(2) . . ?
N1 C17 H17A 110.5 . . ?
N1 C17 H17B 110.5 . . ?
H17A C17 H17B 108.7 . . ?
C19 C18 C14 124.2(3) . . ?
C19 C18 C23 117.9(3) . . ?
C23 C18 C14 117.9(3) . . ?
C18 C19 H19 119.1 . . ?
C20 C19 C18 121.9(3) . . ?
C20 C19 H19 119.1 . . ?
C19 C20 H20 120.6 . . ?
C21 C20 C19 118.8(3) . . ?
C21 C20 H20 120.6 . . ?
C20 C21 Br1 118.8(3) . . ?
C20 C21 C22 120.8(3) . . ?
C22 C21 Br1 120.4(2) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.6(3) . . ?
C23 C22 H22 120.2 . . ?
C18 C23 H23 119.5 . . ?
C22 C23 C18 120.9(3) . . ?
C22 C23 H23 119.5 . . ?

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
Br1 C21 C22 C23 177.6(3) . . . . ?
O2 C7 C8 N1 32.8(4) . . . . ?
O2 C7 C8 C9 159.8(3) . . . . ?
O2 C7 C8 C10 -81.5(4) . . . . ?
O4 C12 C13 C10 -23.6(4) . . . . ?
N1 C8 C9 O1 -34.2(4) . . . . ?
N1 C8 C9 C1 142.9(3) . . . . ?
N1 C8 C10 C11 165.6(3) . . . . ?
N1 C8 C10 C13 -77.9(3) . . . . ?
N1 C8 C10 C14 45.6(3) . . . . ?
N1 C15 C16 S1 -38.6(3) . . . . ?
C1 C2 C3 C4 -0.7(5) . . . . ?
C1 C6 C7 O2 -166.4(3) . . . . ?
C1 C6 C7 C8 11.3(3) . . . . ?
C2 C1 C6 C5 0.2(5) . . . . ?
C2 C1 C6 C7 178.2(3) . . . . ?
C2 C1 C9 O1 -12.6(5) . . . . ?
C2 C1 C9 C8 170.4(3) . . . . ?
C2 C3 C4 C5 1.0(6) . . . . ?
C3 C4 C5 C6 -0.6(5) . . . . ?
C4 C5 C6 C1 0.0(5) . . . . ?
C4 C5 C6 C7 -177.5(3) . . . . ?
C5 C6 C7 O2 11.3(5) . . . . ?
C5 C6 C7 C8 -170.9(3) . . . . ?
C6 C1 C2 C3 0.1(5) . . . . ?
C6 C1 C9 O1 163.9(3) . . . . ?
C6 C1 C9 C8 -13.1(3) . . . . ?
C6 C7 C8 N1 -145.0(3) . . . . ?
C6 C7 C8 C9 -17.9(3) . . . . ?
C6 C7 C8 C10 100.8(3) . . . . ?
C7 C8 C9 O1 -158.4(3) . . . . ?
C7 C8 C9 C1 18.6(3) . . . . ?
C7 C8 C10 C11 -72.8(3) . . . . ?
C7 C8 C10 C13 43.7(3) . . . . ?
C7 C8 C10 C14 167.2(2) . . . . ?
C8 N1 C15 C14 4.8(3) . . . . ?
C8 N1 C15 C16 -119.0(3) . . . . ?
C8 N1 C17 S1 146.2(2) . . . . ?
C8 C10 C11 O3 -69.8(4) . . . . ?
C8 C10 C11 O4 108.5(3) . . . . ?
C8 C10 C13 C12 -99.5(3) . . . . ?
C8 C10 C14 C15 -43.1(3) . . . . ?
C8 C10 C14 C18 -169.8(2) . . . . ?
C9 C1 C2 C3 176.3(3) . . . . ?
C9 C1 C6 C5 -176.7(3) . . . . ?
C9 C1 C6 C7 1.3(3) . . . . ?
C9 C8 C10 C11 40.4(3) . . . . ?
C9 C8 C10 C13 156.9(3) . . . . ?
C9 C8 C10 C14 -79.6(3) . . . . ?
C10 C8 C9 O1 80.8(4) . . . . ?
C10 C8 C9 C1 -102.1(3) . . . . ?
C10 C14 C15 N1 25.0(3) . . . . ?
C10 C14 C15 C16 143.2(3) . . . . ?
C10 C14 C18 C19 94.7(4) . . . . ?
C10 C14 C18 C23 -85.1(3) . . . . ?
C11 O4 C12 C13 16.1(4) . . . . ?
C11 C10 C13 C12 22.1(3) . . . . ?
C11 C10 C14 C15 -162.2(3) . . . . ?
C11 C10 C14 C18 71.0(3) . . . . ?
C12 O4 C11 O3 177.1(3) . . . . ?
C12 O4 C11 C10 -1.4(4) . . . . ?
C13 C10 C11 O3 168.0(3) . . . . ?
C13 C10 C11 O4 -13.7(3) . . . . ?
C13 C10 C14 C15 78.4(3) . . . . ?
C13 C10 C14 C18 -48.3(3) . . . . ?
C14 C10 C11 O3 41.6(4) . . . . ?
C14 C10 C11 O4 -140.1(3) . . . . ?
C14 C10 C13 C12 146.8(3) . . . . ?
C14 C15 C16 S1 -154.6(2) . . . . ?
C14 C18 C19 C20 -178.5(3) . . . . ?
C14 C18 C23 C22 177.7(3) . . . . ?
C15 N1 C8 C7 -153.8(3) . . . . ?
C15 N1 C8 C9 88.2(3) . . . . ?
C15 N1 C8 C10 -32.1(3) . . . . ?
C15 N1 C17 S1 13.4(3) . . . . ?
C15 C14 C18 C19 -24.1(5) . . . . ?
C15 C14 C18 C23 156.2(3) . . . . ?
C16 S1 C17 N1 -31.5(2) . . . . ?
C17 S1 C16 C15 40.5(2) . . . . ?
C17 N1 C8 C7 72.5(3) . . . . ?
C17 N1 C8 C9 -45.4(4) . . . . ?
C17 N1 C8 C10 -165.8(2) . . . . ?
C17 N1 C15 C14 140.7(3) . . . . ?
C17 N1 C15 C16 16.9(3) . . . . ?
C18 C14 C15 N1 149.8(3) . . . . ?
C18 C14 C15 C16 -92.0(4) . . . . ?
C18 C19 C20 C21 0.0(6) . . . . ?
C19 C18 C23 C22 -2.0(5) . . . . ?
C19 C20 C21 Br1 -178.4(3) . . . . ?
C19 C20 C21 C22 -0.5(6) . . . . ?
C20 C21 C22 C23 -0.3(6) . . . . ?
C21 C22 C23 C18 1.6(5) . . . . ?
C23 C18 C19 C20 1.3(5) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 115 electrons were 
found in a volume of 370Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1[CHCl3] per Formula Unit 
which account for 116 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.681 0.500 -0.181 370.0 114.7 '2 CHCl3'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# 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_4ea
_database_code_depnum_ccdc_archive 'CCDC 2163100'
loop_
_audit_author_name
_audit_author_address
sdfvgdf
;dfdc
China
;
_audit_update_record             
;
2022-05-21 deposited with the CCDC.	2022-05-30 downloaded from the CCDC.
;
_audit_creation_date             2022-05-20
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H29 N O4'
_chemical_formula_sum            'C28 H29 N O4'
_chemical_formula_weight         443.52
_chemical_absolute_configuration ad
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           92
_space_group_name_H-M_alt        'P 41 21 2'
_space_group_name_Hall           'P 4abw 2nw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+1/4'
'y+1/2, -x+1/2, z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'x+1/2, -y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   8.1259(2)
_cell_length_b                   8.1259(2)
_cell_length_c                   67.712(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4471.0(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9665
_cell_measurement_temperature    169.99(10)
_cell_measurement_theta_max      73.9090
_cell_measurement_theta_min      2.5890
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.702
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93564
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.102
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0628
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       78
_diffrn_reflns_limit_l_min       -84
_diffrn_reflns_number            30219
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.293
_diffrn_reflns_theta_min         2.610
_diffrn_ambient_temperature      169.99(10)
_diffrn_detector_area_resol_mean 10.5368
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00  31.50   0.75    0.75    --  -40.73  57.00   0.00  134
  2  ω    -25.00  25.25   0.75    0.75    --  -40.73  38.00-180.00   67
  3  ω     58.00  84.25   0.75    0.75    --   40.73-125.00  30.00   35
  4  ω     42.00  78.00   0.75    0.75    --   40.73 -99.00 120.00   48
  5  ω     96.00 131.25   0.75    0.75    --  107.58 -45.00 150.00   47
  6  ω     84.00 166.50   0.75    0.75    --  107.58  30.00 150.00  110
  7  ω     66.00 129.00   0.75    0.75    --  107.58 -77.00 -30.00   84
  8  ω     68.00 131.00   0.75    0.75    --  107.58 -61.00-180.00   84
  9  ω     40.00 106.00   0.75    0.75    --  107.58 -45.00 -60.00   88
 10  ω     42.00 127.50   0.75    0.75    --  107.58 -61.00  60.00  114
 11  ω     92.00 120.50   0.75    0.75    --  107.58-125.00 120.00   38
 12  ω     36.00  83.25   0.75    0.75    --  107.58 -45.00 150.00   63
 13  ω     34.00 168.25   0.75    0.75    --  107.58   0.00 120.00  179
 14  ω     40.00  65.50   0.75    0.75    --  107.58-125.00 120.00   34
 15  ω     34.00 118.00   0.75    0.75    --  107.58-125.00   0.00  112
 16  ω     41.00 101.00   0.75    0.75    --  107.58 -95.00-180.00   80
 17  ω    -64.00   4.25   0.75    0.75    --  -40.73  38.00 150.00   91
 18  ω   -107.00 -21.50   0.75    0.75    --  -40.73 -57.00-150.00  114
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.600
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.968
_reflns_number_gt                4302
_reflns_number_total             4505
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.264
_refine_diff_density_min         -0.239
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details 
;
 Flack x determined using 1431 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.05(11)
_refine_ls_extinction_coef       0.00108(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.241
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         4505
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0614
_refine_ls_restrained_S_all      1.241
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0097P)²+4.5898P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1119
_refine_ls_wR_factor_ref         0.1129
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C12(H12), C17(H17), C18(H18), C23(H23), C24(H24)
2.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C19(H19A,
 H19B), C20(H20A,H20B), C26(H26A,H26B), C27(H27A,H27B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.6577(3) 0.5591(3) 0.26439(3) 0.0305(6) Uani 1 1 d . . . . .
O2 O 0.3439(4) 0.8535(3) 0.31084(4) 0.0344(6) Uani 1 1 d . . . . .
O3 O 0.8159(3) 0.5045(3) 0.30483(4) 0.0317(6) Uani 1 1 d . . . . .
O4 O 0.8986(3) 0.6903(3) 0.32694(3) 0.0275(6) Uani 1 1 d . . . . .
N1 N 0.5604(4) 0.9017(4) 0.27655(4) 0.0247(7) Uani 1 1 d . . . . .
C1 C 0.4565(4) 0.4792(4) 0.28863(5) 0.0227(7) Uani 1 1 d . . . . .
C2 C 0.4262(5) 0.3140(4) 0.28525(5) 0.0267(8) Uani 1 1 d . . . . .
H2 H 0.485353 0.255915 0.275770 0.032 Uiso 1 1 calc R U . . .
C3 C 0.3048(5) 0.2371(5) 0.29643(5) 0.0311(8) Uani 1 1 d . . . . .
H3 H 0.283592 0.125639 0.294611 0.037 Uiso 1 1 calc R U . . .
C4 C 0.2144(5) 0.3259(5) 0.31036(5) 0.0325(9) Uani 1 1 d . . . . .
H4 H 0.134655 0.271823 0.317767 0.039 Uiso 1 1 calc R U . . .
C5 C 0.2403(5) 0.4914(5) 0.31343(5) 0.0279(8) Uani 1 1 d . . . . .
H5 H 0.177524 0.550493 0.322470 0.033 Uiso 1 1 calc R U . . .
C6 C 0.3643(4) 0.5668(4) 0.30246(5) 0.0221(7) Uani 1 1 d . . . . .
C7 C 0.4157(5) 0.7410(4) 0.30252(5) 0.0238(7) Uani 1 1 d . . . . .
C8 C 0.5705(4) 0.7596(4) 0.28956(5) 0.0221(7) Uani 1 1 d . . . . .
C9 C 0.5763(4) 0.5893(4) 0.27895(5) 0.0236(7) Uani 1 1 d . . . . .
C10 C 0.7318(4) 0.7938(4) 0.30130(5) 0.0208(7) Uani 1 1 d . . . . .
C11 C 0.8438(5) 0.8598(5) 0.28447(5) 0.0267(8) Uani 1 1 d . . . . .
H11A H 0.928744 0.931290 0.289735 0.032 Uiso 1 1 calc R U . . .
H11B H 0.895706 0.769707 0.277438 0.032 Uiso 1 1 calc R U . . .
C12 C 0.7280(5) 0.9556(4) 0.27082(5) 0.0247(8) Uani 1 1 d . . . . .
H12 H 0.739840 1.073859 0.273290 0.030 Uiso 1 1 calc R U . . .
C13 C 0.7386(5) 0.9223(5) 0.24862(5) 0.0333(9) Uani 1 1 d . . . . .
H13A H 0.816078 0.996100 0.242260 0.040 Uiso 1 1 calc R U . . .
H13B H 0.770655 0.809433 0.245979 0.040 Uiso 1 1 calc R U . . .
C14 C 0.5628(5) 0.9556(5) 0.24179(5) 0.0347(10) Uani 1 1 d . . . . .
H14A H 0.539450 0.898721 0.229513 0.042 Uiso 1 1 calc R U . . .
H14B H 0.544317 1.072549 0.239929 0.042 Uiso 1 1 calc R U . . .
C15 C 0.4567(5) 0.8886(5) 0.25861(5) 0.0337(9) Uani 1 1 d . . . . .
H15A H 0.357085 0.953196 0.260061 0.040 Uiso 1 1 calc R U . . .
H15B H 0.426632 0.774937 0.256146 0.040 Uiso 1 1 calc R U . . .
C16 C 0.8136(4) 0.6446(4) 0.31050(5) 0.0239(7) Uani 1 1 d . . . . .
C17 C 0.8688(5) 0.8645(4) 0.33139(5) 0.0236(7) Uani 1 1 d . . . . .
H17 H 0.962254 0.929815 0.326688 0.028 Uiso 1 1 calc R U . . .
C18 C 0.7159(5) 0.9096(4) 0.31941(5) 0.0231(7) Uani 1 1 d . . . . .
H18 H 0.618659 0.876022 0.326967 0.028 Uiso 1 1 calc R U . . .
C19 C 0.7014(5) 1.0930(5) 0.31507(5) 0.0292(8) Uani 1 1 d . . . . .
H19A H 0.619345 1.108834 0.304839 0.035 Uiso 1 1 calc R U . . .
H19B H 0.805832 1.131926 0.309941 0.035 Uiso 1 1 calc R U . . .
C20 C 0.6543(5) 1.1982(5) 0.33299(5) 0.0312(9) Uani 1 1 d . . . . .
H20A H 0.653604 1.313031 0.329065 0.037 Uiso 1 1 calc R U . . .
H20B H 0.543442 1.169539 0.337030 0.037 Uiso 1 1 calc R U . . .
C21 C 0.7683(5) 1.1784(4) 0.35054(5) 0.0274(8) Uani 1 1 d . . . . .
C22 C 0.8791(6) 1.2906(5) 0.35505(6) 0.0377(10) Uani 1 1 d . . . . .
H22A H 0.894(6) 1.393(6) 0.3471(7) 0.052(14) Uiso 1 1 d . . . . .
H22B H 0.958(6) 1.280(6) 0.3669(7) 0.058(15) Uiso 1 1 d . . . . .
C23 C 0.7453(5) 1.0197(5) 0.36192(5) 0.0276(8) Uani 1 1 d . . . . .
H23 H 0.629909 0.985453 0.360990 0.033 Uiso 1 1 calc R U . . .
C24 C 0.8571(5) 0.8796(5) 0.35376(5) 0.0271(8) Uani 1 1 d . . . . .
H24 H 0.811779 0.775582 0.358663 0.033 Uiso 1 1 calc R U . . .
C25 C 1.0169(5) 0.9076(5) 0.36453(5) 0.0303(9) Uani 1 1 d . . . . .
C26 C 0.9729(6) 0.9597(6) 0.38531(5) 0.0401(11) Uani 1 1 d . . . . .
H26A H 1.047478 1.044515 0.389952 0.048 Uiso 1 1 calc R U . . .
H26B H 0.978417 0.866724 0.394265 0.048 Uiso 1 1 calc R U . . .
C27 C 0.7964(6) 1.0261(5) 0.38401(5) 0.0364(10) Uani 1 1 d . . . . .
H27A H 0.791836 1.138294 0.388860 0.044 Uiso 1 1 calc R U . . .
H27B H 0.722842 0.958951 0.391902 0.044 Uiso 1 1 calc R U . . .
C28 C 1.1667(6) 0.9039(6) 0.35712(6) 0.0377(10) Uani 1 1 d . . . . .
H28A H 1.188(5) 0.866(5) 0.3429(6) 0.039(12) Uiso 1 1 d . . . . .
H28B H 1.266(6) 0.934(6) 0.3651(7) 0.059(15) 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
O1 C9 1.213(4) . ?
O2 C7 1.222(4) . ?
O3 C16 1.202(4) . ?
O4 C16 1.362(4) . ?
O4 C17 1.468(4) . ?
N1 C8 1.455(4) . ?
N1 C12 1.482(5) . ?
N1 C15 1.482(4) . ?
C1 C2 1.385(5) . ?
C1 C6 1.394(5) . ?
C1 C9 1.476(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.392(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.396(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.377(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.394(5) . ?
C6 C7 1.476(5) . ?
C7 C8 1.541(5) . ?
C8 C9 1.560(5) . ?
C8 C10 1.558(5) . ?
C10 C11 1.554(5) . ?
C10 C16 1.516(5) . ?
C10 C18 1.551(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.532(5) . ?
C12 H12 0.9800 . ?
C12 C13 1.530(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.526(6) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.529(5) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C17 H17 0.9800 . ?
C17 C18 1.529(5) . ?
C17 C24 1.523(4) . ?
C18 H18 0.9800 . ?
C18 C19 1.524(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.533(5) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.515(5) . ?
C21 C22 1.318(6) . ?
C21 C23 1.514(5) . ?
C22 H22A 0.99(5) . ?
C22 H22B 1.03(5) . ?
C23 H23 0.9800 . ?
C23 C24 1.558(5) . ?
C23 C27 1.553(5) . ?
C24 H24 0.9800 . ?
C24 C25 1.506(5) . ?
C25 C26 1.512(5) . ?
C25 C28 1.316(6) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.534(6) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 1.02(4) . ?
C28 H28B 1.00(5) . ?

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
C16 O4 C17 110.3(3) . . ?
C8 N1 C12 110.0(3) . . ?
C8 N1 C15 118.1(3) . . ?
C12 N1 C15 109.2(3) . . ?
C2 C1 C6 120.7(4) . . ?
C2 C1 C9 129.2(3) . . ?
C6 C1 C9 110.1(3) . . ?
C1 C2 H2 120.9 . . ?
C1 C2 C3 118.1(3) . . ?
C3 C2 H2 120.9 . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.6(4) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 119.1 . . ?
C5 C4 C3 121.8(4) . . ?
C5 C4 H4 119.1 . . ?
C4 C5 H5 121.3 . . ?
C4 C5 C6 117.3(3) . . ?
C6 C5 H5 121.3 . . ?
C1 C6 C5 121.5(3) . . ?
C1 C6 C7 109.9(3) . . ?
C5 C6 C7 128.6(3) . . ?
O2 C7 C6 125.7(3) . . ?
O2 C7 C8 125.4(3) . . ?
C6 C7 C8 108.8(3) . . ?
N1 C8 C7 112.1(3) . . ?
N1 C8 C9 115.3(3) . . ?
N1 C8 C10 102.4(3) . . ?
C7 C8 C9 101.5(3) . . ?
C7 C8 C10 114.4(3) . . ?
C10 C8 C9 111.6(3) . . ?
O1 C9 C1 126.8(3) . . ?
O1 C9 C8 124.8(3) . . ?
C1 C9 C8 108.3(3) . . ?
C11 C10 C8 100.4(3) . . ?
C16 C10 C8 115.8(3) . . ?
C16 C10 C11 108.7(3) . . ?
C16 C10 C18 101.3(3) . . ?
C18 C10 C8 116.2(3) . . ?
C18 C10 C11 114.8(3) . . ?
C10 C11 H11A 110.8 . . ?
C10 C11 H11B 110.8 . . ?
H11A C11 H11B 108.8 . . ?
C12 C11 C10 105.0(3) . . ?
C12 C11 H11A 110.8 . . ?
C12 C11 H11B 110.8 . . ?
N1 C12 C11 104.9(3) . . ?
N1 C12 H12 109.6 . . ?
N1 C12 C13 104.9(3) . . ?
C11 C12 H12 109.6 . . ?
C13 C12 C11 117.9(3) . . ?
C13 C12 H12 109.6 . . ?
C12 C13 H13A 111.3 . . ?
C12 C13 H13B 111.3 . . ?
H13A C13 H13B 109.2 . . ?
C14 C13 C12 102.3(3) . . ?
C14 C13 H13A 111.3 . . ?
C14 C13 H13B 111.3 . . ?
C13 C14 H14A 111.0 . . ?
C13 C14 H14B 111.0 . . ?
C13 C14 C15 103.8(3) . . ?
H14A C14 H14B 109.0 . . ?
C15 C14 H14A 111.0 . . ?
C15 C14 H14B 111.0 . . ?
N1 C15 C14 105.3(3) . . ?
N1 C15 H15A 110.7 . . ?
N1 C15 H15B 110.7 . . ?
C14 C15 H15A 110.7 . . ?
C14 C15 H15B 110.7 . . ?
H15A C15 H15B 108.8 . . ?
O3 C16 O4 120.7(3) . . ?
O3 C16 C10 129.3(3) . . ?
O4 C16 C10 109.9(3) . . ?
O4 C17 H17 109.1 . . ?
O4 C17 C18 104.9(3) . . ?
O4 C17 C24 107.0(3) . . ?
C18 C17 H17 109.1 . . ?
C24 C17 H17 109.1 . . ?
C24 C17 C18 117.3(3) . . ?
C10 C18 H18 108.1 . . ?
C17 C18 C10 101.9(3) . . ?
C17 C18 H18 108.1 . . ?
C19 C18 C10 116.6(3) . . ?
C19 C18 C17 113.6(3) . . ?
C19 C18 H18 108.1 . . ?
C18 C19 H19A 108.7 . . ?
C18 C19 H19B 108.7 . . ?
C18 C19 C20 114.3(3) . . ?
H19A C19 H19B 107.6 . . ?
C20 C19 H19A 108.7 . . ?
C20 C19 H19B 108.7 . . ?
C19 C20 H20A 108.7 . . ?
C19 C20 H20B 108.7 . . ?
H20A C20 H20B 107.6 . . ?
C21 C20 C19 114.1(3) . . ?
C21 C20 H20A 108.7 . . ?
C21 C20 H20B 108.7 . . ?
C22 C21 C20 121.7(4) . . ?
C22 C21 C23 123.8(4) . . ?
C23 C21 C20 114.5(3) . . ?
C21 C22 H22A 122(3) . . ?
C21 C22 H22B 123(3) . . ?
H22A C22 H22B 114(4) . . ?
C21 C23 H23 109.1 . . ?
C21 C23 C24 111.7(3) . . ?
C21 C23 C27 115.4(3) . . ?
C24 C23 H23 109.1 . . ?
C27 C23 H23 109.1 . . ?
C27 C23 C24 102.1(3) . . ?
C17 C24 C23 116.6(3) . . ?
C17 C24 H24 106.9 . . ?
C23 C24 H24 106.9 . . ?
C25 C24 C17 116.1(3) . . ?
C25 C24 C23 102.8(3) . . ?
C25 C24 H24 106.9 . . ?
C24 C25 C26 106.8(3) . . ?
C28 C25 C24 127.5(3) . . ?
C28 C25 C26 125.4(4) . . ?
C25 C26 H26A 110.7 . . ?
C25 C26 H26B 110.7 . . ?
C25 C26 C27 105.4(3) . . ?
H26A C26 H26B 108.8 . . ?
C27 C26 H26A 110.7 . . ?
C27 C26 H26B 110.7 . . ?
C23 C27 H27A 110.3 . . ?
C23 C27 H27B 110.3 . . ?
C26 C27 C23 107.1(3) . . ?
C26 C27 H27A 110.3 . . ?
C26 C27 H27B 110.3 . . ?
H27A C27 H27B 108.6 . . ?
C25 C28 H28A 121(2) . . ?
C25 C28 H28B 122(3) . . ?
H28A C28 H28B 116(4) . . ?

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
O2 C7 C8 N1 -42.2(5) . . . . ?
O2 C7 C8 C9 -165.8(3) . . . . ?
O2 C7 C8 C10 73.8(4) . . . . ?
O4 C17 C18 C10 -30.6(3) . . . . ?
O4 C17 C18 C19 -156.8(3) . . . . ?
O4 C17 C24 C23 -150.4(3) . . . . ?
O4 C17 C24 C25 88.3(4) . . . . ?
N1 C8 C9 O1 42.8(5) . . . . ?
N1 C8 C9 C1 -132.4(3) . . . . ?
N1 C8 C10 C11 -41.1(3) . . . . ?
N1 C8 C10 C16 -157.9(3) . . . . ?
N1 C8 C10 C18 83.3(3) . . . . ?
N1 C12 C13 C14 33.9(4) . . . . ?
C1 C2 C3 C4 1.2(5) . . . . ?
C1 C6 C7 O2 169.0(3) . . . . ?
C1 C6 C7 C8 -8.4(4) . . . . ?
C2 C1 C6 C5 0.6(5) . . . . ?
C2 C1 C6 C7 -177.4(3) . . . . ?
C2 C1 C9 O1 9.8(6) . . . . ?
C2 C1 C9 C8 -175.1(3) . . . . ?
C2 C3 C4 C5 0.7(6) . . . . ?
C3 C4 C5 C6 -1.9(6) . . . . ?
C4 C5 C6 C1 1.2(5) . . . . ?
C4 C5 C6 C7 178.8(3) . . . . ?
C5 C6 C7 O2 -8.8(6) . . . . ?
C5 C6 C7 C8 173.8(3) . . . . ?
C6 C1 C2 C3 -1.8(5) . . . . ?
C6 C1 C9 O1 -168.4(4) . . . . ?
C6 C1 C9 C8 6.7(4) . . . . ?
C6 C7 C8 N1 135.2(3) . . . . ?
C6 C7 C8 C9 11.6(3) . . . . ?
C6 C7 C8 C10 -108.7(3) . . . . ?
C7 C8 C9 O1 164.2(3) . . . . ?
C7 C8 C9 C1 -11.0(3) . . . . ?
C7 C8 C10 C11 -162.7(3) . . . . ?
C7 C8 C10 C16 80.5(4) . . . . ?
C7 C8 C10 C18 -38.3(4) . . . . ?
C8 N1 C12 C11 -11.2(3) . . . . ?
C8 N1 C12 C13 113.6(3) . . . . ?
C8 N1 C15 C14 -132.8(3) . . . . ?
C8 C10 C11 C12 34.8(3) . . . . ?
C8 C10 C16 O3 31.4(5) . . . . ?
C8 C10 C16 O4 -151.6(3) . . . . ?
C8 C10 C18 C17 159.2(3) . . . . ?
C8 C10 C18 C19 -76.6(4) . . . . ?
C9 C1 C2 C3 -179.8(3) . . . . ?
C9 C1 C6 C5 178.9(3) . . . . ?
C9 C1 C6 C7 1.0(4) . . . . ?
C9 C8 C10 C11 82.7(3) . . . . ?
C9 C8 C10 C16 -34.1(4) . . . . ?
C9 C8 C10 C18 -152.9(3) . . . . ?
C10 C8 C9 O1 -73.4(4) . . . . ?
C10 C8 C9 C1 111.4(3) . . . . ?
C10 C11 C12 N1 -15.9(3) . . . . ?
C10 C11 C12 C13 -132.0(3) . . . . ?
C10 C18 C19 C20 169.3(3) . . . . ?
C11 C10 C16 O3 -80.6(5) . . . . ?
C11 C10 C16 O4 96.4(3) . . . . ?
C11 C10 C18 C17 -84.1(3) . . . . ?
C11 C10 C18 C19 40.1(4) . . . . ?
C11 C12 C13 C14 150.1(3) . . . . ?
C12 N1 C8 C7 156.6(3) . . . . ?
C12 N1 C8 C9 -87.9(3) . . . . ?
C12 N1 C8 C10 33.5(3) . . . . ?
C12 N1 C15 C14 -6.2(4) . . . . ?
C12 C13 C14 C15 -37.6(4) . . . . ?
C13 C14 C15 N1 27.4(4) . . . . ?
C15 N1 C8 C7 -77.1(4) . . . . ?
C15 N1 C8 C9 38.4(4) . . . . ?
C15 N1 C8 C10 159.7(3) . . . . ?
C15 N1 C12 C11 -142.4(3) . . . . ?
C15 N1 C12 C13 -17.5(4) . . . . ?
C16 O4 C17 C18 16.3(4) . . . . ?
C16 O4 C17 C24 141.5(3) . . . . ?
C16 C10 C11 C12 156.8(3) . . . . ?
C16 C10 C18 C17 32.8(3) . . . . ?
C16 C10 C18 C19 157.0(3) . . . . ?
C17 O4 C16 O3 -176.9(3) . . . . ?
C17 O4 C16 C10 5.8(4) . . . . ?
C17 C18 C19 C20 -72.7(4) . . . . ?
C17 C24 C25 C26 166.4(3) . . . . ?
C17 C24 C25 C28 -7.5(6) . . . . ?
C18 C10 C11 C12 -90.6(3) . . . . ?
C18 C10 C16 O3 158.1(4) . . . . ?
C18 C10 C16 O4 -24.9(4) . . . . ?
C18 C17 C24 C23 -33.0(5) . . . . ?
C18 C17 C24 C25 -154.4(3) . . . . ?
C18 C19 C20 C21 55.5(5) . . . . ?
C19 C20 C21 C22 103.7(5) . . . . ?
C19 C20 C21 C23 -75.3(4) . . . . ?
C20 C21 C23 C24 90.2(4) . . . . ?
C20 C21 C23 C27 -153.8(3) . . . . ?
C21 C23 C24 C17 -42.6(5) . . . . ?
C21 C23 C24 C25 85.5(3) . . . . ?
C21 C23 C27 C26 -95.8(4) . . . . ?
C22 C21 C23 C24 -88.8(4) . . . . ?
C22 C21 C23 C27 27.3(6) . . . . ?
C23 C24 C25 C26 38.0(4) . . . . ?
C23 C24 C25 C28 -136.0(5) . . . . ?
C24 C17 C18 C10 -149.1(3) . . . . ?
C24 C17 C18 C19 84.7(4) . . . . ?
C24 C23 C27 C26 25.6(4) . . . . ?
C24 C25 C26 C27 -21.8(5) . . . . ?
C25 C26 C27 C23 -3.2(5) . . . . ?
C27 C23 C24 C17 -166.5(3) . . . . ?
C27 C23 C24 C25 -38.3(4) . . . . ?
C28 C25 C26 C27 152.3(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
