# 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_KHD501
_audit_block_doi                 10.5517/ccdc.csd.cc26t2y2
_database_code_depnum_ccdc_archive 'CCDC 2049904'
loop_
_audit_author_name
_audit_author_address
'Hamid Reza Khavasi'
;Shahid Beheshti University
Iran
;
_audit_update_record             
;
2021-02-20 deposited with the CCDC.	2021-02-26 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         ?
_chemical_formula_sum            'C27 H21 Br Cl N3 O3'
_chemical_formula_weight         550.82

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

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

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

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

_cell_length_a                   8.8254(15)
_cell_length_b                   9.1172(14)
_cell_length_c                   16.392(2)
_cell_angle_alpha                94.438(12)
_cell_angle_beta                 90.270(13)
_cell_angle_gamma                111.705(13)
_cell_volume                     1221.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    11405
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      27.00

_exptl_crystal_description       Plate
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_F_000             560
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    1.828
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.2451
_exptl_absorpt_correction_T_max  0.5610
_exptl_absorpt_process_details   'shape of crystal determined optically'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_detector_area_resol_mean '0.15 mm'
_diffrn_reflns_number            11405
_diffrn_reflns_av_unetI/netI     0.1938
_diffrn_reflns_av_R_equivalents  0.1507
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.413
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5326
_reflns_number_gt                2009
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-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)+(0.0623P)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_number_reflns         5326
_refine_ls_number_parameters     316
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1894
_refine_ls_R_factor_gt           0.0689
_refine_ls_wR_factor_ref         0.1652
_refine_ls_wR_factor_gt          0.1368
_refine_ls_goodness_of_fit_ref   0.816
_refine_ls_restrained_S_all      0.816
_refine_ls_shift/su_max          0.003
_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
C1 C 1.0978(7) 0.9898(7) 1.2968(3) 0.0462(14) Uani 1 1 d . . . . .
H1 H 1.116329 0.895846 1.297222 0.055 Uiso 1 1 calc R U . . .
C2 C 1.0883(7) 1.0700(8) 1.3692(3) 0.0540(16) Uani 1 1 d . . . . .
H2 H 1.098886 1.030115 1.418594 0.065 Uiso 1 1 calc R U . . .
C3 C 1.0628(7) 1.2111(7) 1.3689(3) 0.0493(15) Uani 1 1 d . . . . .
C4 C 1.0466(7) 1.2692(7) 1.2973(4) 0.0521(16) Uani 1 1 d . . . . .
H4 H 1.028029 1.363188 1.297555 0.063 Uiso 1 1 calc R U . . .
C5 C 1.0575(7) 1.1893(7) 1.2237(3) 0.0495(15) Uani 1 1 d . . . . .
H5 H 1.049608 1.231416 1.174732 0.059 Uiso 1 1 calc R U . . .
C6 C 1.0802(6) 1.0465(6) 1.2228(3) 0.0366(13) Uani 1 1 d . . . . .
C7 C 1.0829(6) 0.9569(6) 1.1403(3) 0.0397(13) Uani 1 1 d . . . . .
H7 H 1.058393 1.017672 1.098838 0.048 Uiso 1 1 calc R U . . .
C8 C 0.9474(6) 0.7915(7) 1.1294(3) 0.0439(14) Uani 1 1 d . . . . .
H8 H 0.847992 0.804663 1.148919 0.053 Uiso 1 1 calc R U . . .
C9 C 0.9684(7) 0.6694(8) 1.1763(4) 0.0549(16) Uani 1 1 d . . . . .
C10 C 0.9105(7) 0.7244(8) 1.0439(4) 0.0572(17) Uani 1 1 d . . . . .
C11 C 1.2582(6) 0.9644(7) 1.1243(3) 0.0391(13) Uani 1 1 d . . . . .
H11 H 1.328449 1.076174 1.122850 0.047 Uiso 1 1 calc R U . . .
C12 C 1.2902(6) 0.8752(6) 1.0494(3) 0.0332(12) Uani 1 1 d . . . . .
C13 C 1.2741(6) 0.8964(6) 0.9650(3) 0.0369(13) Uani 1 1 d . . . . .
C14 C 1.3360(6) 0.7940(6) 0.9109(3) 0.0342(12) Uani 1 1 d . . . . .
C15 C 1.3303(6) 0.7971(7) 0.8266(3) 0.0437(14) Uani 1 1 d . . . . .
H15 H 1.285754 0.862879 0.803570 0.052 Uiso 1 1 calc R U . . .
C16 C 1.3896(7) 0.7043(7) 0.7767(3) 0.0482(15) Uani 1 1 d . . . . .
C17 C 1.4543(8) 0.6041(7) 0.8115(4) 0.0593(17) Uani 1 1 d . . . . .
H17 H 1.491137 0.538814 0.777526 0.071 Uiso 1 1 calc R U . . .
C18 C 1.4646(7) 0.5999(7) 0.8935(3) 0.0519(16) Uani 1 1 d . . . . .
H18 H 1.510736 0.534884 0.916072 0.062 Uiso 1 1 calc R U . . .
C19 C 1.4044(6) 0.6956(6) 0.9438(3) 0.0382(13) Uani 1 1 d . . . . .
C20 C 1.3644(6) 0.7809(6) 1.0744(3) 0.0380(13) Uani 1 1 d . . . . .
C21 C 1.3911(6) 0.8001(7) 1.1629(3) 0.0419(14) Uani 1 1 d . . . . .
C22 C 1.4870(7) 0.7950(8) 1.2958(3) 0.0504(16) Uani 1 1 d . . . . .
H22 H 1.471682 0.896311 1.303093 0.060 Uiso 1 1 calc R U . . .
C23 C 1.6596(7) 0.8234(9) 1.3247(3) 0.0673(19) Uani 1 1 d . . . . .
H23A H 1.736632 0.906727 1.295818 0.081 Uiso 1 1 calc R U . . .
H23B H 1.682174 0.727632 1.313124 0.081 Uiso 1 1 calc R U . . .
C24 C 1.6794(9) 0.8708(10) 1.4160(4) 0.083(2) Uani 1 1 d . . . . .
H24A H 1.787001 0.879494 1.434779 0.100 Uiso 1 1 calc R U . . .
H24B H 1.672422 0.974316 1.425999 0.100 Uiso 1 1 calc R U . . .
C25 C 1.5572(10) 0.7590(11) 1.4635(4) 0.093(3) Uani 1 1 d . . . . .
H25A H 1.571361 0.799942 1.520590 0.112 Uiso 1 1 calc R U . . .
H25B H 1.573616 0.659220 1.459813 0.112 Uiso 1 1 calc R U . . .
C26 C 1.3865(9) 0.7303(12) 1.4339(4) 0.099(3) Uani 1 1 d . . . . .
H26A H 1.363870 0.826097 1.445326 0.119 Uiso 1 1 calc R U . . .
H26B H 1.309433 0.647361 1.463015 0.119 Uiso 1 1 calc R U . . .
C27 C 1.3652(8) 0.6825(9) 1.3434(4) 0.074(2) Uani 1 1 d . . . . .
H27A H 1.372533 0.579078 1.333285 0.089 Uiso 1 1 calc R U . . .
H27B H 1.257274 0.673424 1.324971 0.089 Uiso 1 1 calc R U . . .
N1 N 0.9847(8) 0.5791(8) 1.2133(5) 0.106(3) Uani 1 1 d . . . . .
N2 N 0.8798(7) 0.6735(8) 0.9796(4) 0.0859(19) Uani 1 1 d . . . . .
N3 N 1.4670(6) 0.7428(6) 1.2068(3) 0.0482(12) Uani 1 1 d . . . . .
O1 O 1.3168(4) 0.9035(4) 1.19199(19) 0.0426(9) Uani 1 1 d . . . . .
O2 O 1.2225(5) 0.9923(5) 0.9388(2) 0.0530(10) Uani 1 1 d . . . . .
O3 O 1.4219(4) 0.6894(4) 1.0266(2) 0.0451(10) Uani 1 1 d . . . . .
Br1 Br 1.03798(11) 1.31526(10) 1.46943(5) 0.0866(3) Uani 1 1 d . . . . .
Cl1 Cl 1.3807(3) 0.7058(2) 0.67210(9) 0.0849(6) Uani 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
C1 C2 1.364(7) . ?
C1 C6 1.386(7) . ?
C1 H1 0.9300 . ?
C2 C3 1.386(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.352(7) . ?
C3 Br1 1.893(5) . ?
C4 C5 1.382(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.388(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.529(7) . ?
C7 C8 1.536(7) . ?
C7 C11 1.548(7) . ?
C7 H7 0.9800 . ?
C8 C9 1.466(8) . ?
C8 C10 1.470(8) . ?
C8 H8 0.9800 . ?
C9 N1 1.109(7) . ?
C10 N2 1.108(7) . ?
C11 O1 1.453(6) . ?
C11 C12 1.505(6) . ?
C11 H11 0.9800 . ?
C12 C20 1.343(6) . ?
C12 C13 1.426(7) . ?
C13 O2 1.227(6) . ?
C13 C14 1.487(7) . ?
C14 C15 1.386(7) . ?
C14 C19 1.390(6) . ?
C15 C16 1.373(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.396(8) . ?
C16 Cl1 1.717(5) . ?
C17 C18 1.351(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.399(7) . ?
C18 H18 0.9300 . ?
C19 O3 1.374(6) . ?
C20 O3 1.336(5) . ?
C20 C21 1.455(7) . ?
C21 N3 1.246(6) . ?
C21 O1 1.392(6) . ?
C22 C27 1.460(9) . ?
C22 N3 1.487(6) . ?
C22 C23 1.515(8) . ?
C22 H22 0.9800 . ?
C23 C24 1.516(8) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.458(9) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.502(10) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.505(9) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?

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 120.9(5) . . ?
C2 C1 H1 119.6 . . ?
C6 C1 H1 119.6 . . ?
C1 C2 C3 119.7(5) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C4 C3 C2 120.4(5) . . ?
C4 C3 Br1 120.2(4) . . ?
C2 C3 Br1 119.3(4) . . ?
C3 C4 C5 120.2(5) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C4 C5 C6 120.2(5) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C1 C6 C5 118.5(5) . . ?
C1 C6 C7 122.6(4) . . ?
C5 C6 C7 118.9(4) . . ?
C6 C7 C8 113.0(4) . . ?
C6 C7 C11 109.8(4) . . ?
C8 C7 C11 116.0(4) . . ?
C6 C7 H7 105.7 . . ?
C8 C7 H7 105.7 . . ?
C11 C7 H7 105.7 . . ?
C9 C8 C10 107.0(5) . . ?
C9 C8 C7 116.7(4) . . ?
C10 C8 C7 114.3(5) . . ?
C9 C8 H8 106.0 . . ?
C10 C8 H8 106.0 . . ?
C7 C8 H8 106.0 . . ?
N1 C9 C8 178.4(8) . . ?
N2 C10 C8 178.7(7) . . ?
O1 C11 C12 104.1(4) . . ?
O1 C11 C7 109.5(4) . . ?
C12 C11 C7 119.9(4) . . ?
O1 C11 H11 107.6 . . ?
C12 C11 H11 107.6 . . ?
C7 C11 H11 107.6 . . ?
C20 C12 C13 121.9(4) . . ?
C20 C12 C11 107.7(4) . . ?
C13 C12 C11 129.7(4) . . ?
O2 C13 C12 125.0(5) . . ?
O2 C13 C14 122.9(5) . . ?
C12 C13 C14 112.1(4) . . ?
C15 C14 C19 118.4(5) . . ?
C15 C14 C13 120.7(5) . . ?
C19 C14 C13 120.8(4) . . ?
C16 C15 C14 120.8(5) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C15 C16 C17 119.3(5) . . ?
C15 C16 Cl1 121.1(4) . . ?
C17 C16 Cl1 119.6(4) . . ?
C18 C17 C16 121.5(5) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C17 C18 C19 118.5(5) . . ?
C17 C18 H18 120.7 . . ?
C19 C18 H18 120.7 . . ?
O3 C19 C14 122.7(4) . . ?
O3 C19 C18 115.9(5) . . ?
C14 C19 C18 121.3(5) . . ?
O3 C20 C12 126.6(4) . . ?
O3 C20 C21 121.7(4) . . ?
C12 C20 C21 111.5(4) . . ?
N3 C21 O1 124.4(5) . . ?
N3 C21 C20 129.7(5) . . ?
O1 C21 C20 105.9(4) . . ?
C27 C22 N3 111.9(5) . . ?
C27 C22 C23 112.1(5) . . ?
N3 C22 C23 109.2(4) . . ?
C27 C22 H22 107.8 . . ?
N3 C22 H22 107.8 . . ?
C23 C22 H22 107.8 . . ?
C22 C23 C24 109.6(5) . . ?
C22 C23 H23A 109.8 . . ?
C24 C23 H23A 109.8 . . ?
C22 C23 H23B 109.8 . . ?
C24 C23 H23B 109.8 . . ?
H23A C23 H23B 108.2 . . ?
C25 C24 C23 113.3(6) . . ?
C25 C24 H24A 108.9 . . ?
C23 C24 H24A 108.9 . . ?
C25 C24 H24B 108.9 . . ?
C23 C24 H24B 108.9 . . ?
H24A C24 H24B 107.7 . . ?
C24 C25 C26 112.0(6) . . ?
C24 C25 H25A 109.2 . . ?
C26 C25 H25A 109.2 . . ?
C24 C25 H25B 109.2 . . ?
C26 C25 H25B 109.2 . . ?
H25A C25 H25B 107.9 . . ?
C25 C26 C27 110.7(6) . . ?
C25 C26 H26A 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C27 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?
C22 C27 C26 112.8(6) . . ?
C22 C27 H27A 109.0 . . ?
C26 C27 H27A 109.0 . . ?
C22 C27 H27B 109.0 . . ?
C26 C27 H27B 109.0 . . ?
H27A C27 H27B 107.8 . . ?
C21 N3 C22 117.8(4) . . ?
C21 O1 C11 110.5(4) . . ?
C20 O3 C19 115.8(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
C6 C1 C2 C3 -0.8(9) . . . . ?
C1 C2 C3 C4 0.3(9) . . . . ?
C1 C2 C3 Br1 176.6(4) . . . . ?
C2 C3 C4 C5 -0.9(9) . . . . ?
Br1 C3 C4 C5 -177.1(5) . . . . ?
C3 C4 C5 C6 2.0(8) . . . . ?
C2 C1 C6 C5 1.9(8) . . . . ?
C2 C1 C6 C7 -177.4(5) . . . . ?
C4 C5 C6 C1 -2.5(8) . . . . ?
C4 C5 C6 C7 176.9(5) . . . . ?
C1 C6 C7 C8 60.0(6) . . . . ?
C5 C6 C7 C8 -119.3(5) . . . . ?
C1 C6 C7 C11 -71.3(6) . . . . ?
C5 C6 C7 C11 109.4(5) . . . . ?
C6 C7 C8 C9 -73.6(6) . . . . ?
C11 C7 C8 C9 54.6(6) . . . . ?
C6 C7 C8 C10 160.5(4) . . . . ?
C11 C7 C8 C10 -71.3(6) . . . . ?
C6 C7 C11 O1 55.7(6) . . . . ?
C8 C7 C11 O1 -74.1(5) . . . . ?
C6 C7 C11 C12 175.8(4) . . . . ?
C8 C7 C11 C12 46.1(6) . . . . ?
O1 C11 C12 C20 -2.2(6) . . . . ?
C7 C11 C12 C20 -125.0(5) . . . . ?
O1 C11 C12 C13 -172.6(5) . . . . ?
C7 C11 C12 C13 64.6(7) . . . . ?
C20 C12 C13 O2 -172.4(5) . . . . ?
C11 C12 C13 O2 -3.1(9) . . . . ?
C20 C12 C13 C14 4.5(7) . . . . ?
C11 C12 C13 C14 173.7(5) . . . . ?
O2 C13 C14 C15 -3.3(8) . . . . ?
C12 C13 C14 C15 179.8(5) . . . . ?
O2 C13 C14 C19 175.2(5) . . . . ?
C12 C13 C14 C19 -1.7(7) . . . . ?
C19 C14 C15 C16 0.5(8) . . . . ?
C13 C14 C15 C16 179.0(5) . . . . ?
C14 C15 C16 C17 0.9(9) . . . . ?
C14 C15 C16 Cl1 179.2(4) . . . . ?
C15 C16 C17 C18 -2.1(9) . . . . ?
Cl1 C16 C17 C18 179.5(5) . . . . ?
C16 C17 C18 C19 1.8(9) . . . . ?
C15 C14 C19 O3 177.1(5) . . . . ?
C13 C14 C19 O3 -1.4(8) . . . . ?
C15 C14 C19 C18 -0.8(8) . . . . ?
C13 C14 C19 C18 -179.3(5) . . . . ?
C17 C18 C19 O3 -178.4(5) . . . . ?
C17 C18 C19 C14 -0.4(9) . . . . ?
C13 C12 C20 O3 -4.5(8) . . . . ?
C11 C12 C20 O3 -175.8(5) . . . . ?
C13 C12 C20 C21 169.9(5) . . . . ?
C11 C12 C20 C21 -1.4(6) . . . . ?
O3 C20 C21 N3 1.1(9) . . . . ?
C12 C20 C21 N3 -173.6(6) . . . . ?
O3 C20 C21 O1 179.3(5) . . . . ?
C12 C20 C21 O1 4.6(6) . . . . ?
C27 C22 C23 C24 -53.4(8) . . . . ?
N3 C22 C23 C24 -177.9(6) . . . . ?
C22 C23 C24 C25 53.7(9) . . . . ?
C23 C24 C25 C26 -54.6(9) . . . . ?
C24 C25 C26 C27 53.1(10) . . . . ?
N3 C22 C27 C26 178.2(5) . . . . ?
C23 C22 C27 C26 55.1(8) . . . . ?
C25 C26 C27 C22 -54.0(10) . . . . ?
O1 C21 N3 C22 -3.3(8) . . . . ?
C20 C21 N3 C22 174.6(6) . . . . ?
C27 C22 N3 C21 97.6(7) . . . . ?
C23 C22 N3 C21 -137.7(6) . . . . ?
N3 C21 O1 C11 172.3(6) . . . . ?
C20 C21 O1 C11 -6.0(6) . . . . ?
C12 C11 O1 C21 5.2(5) . . . . ?
C7 C11 O1 C21 134.5(4) . . . . ?
C12 C20 O3 C19 1.0(8) . . . . ?
C21 C20 O3 C19 -172.9(5) . . . . ?
C14 C19 O3 C20 1.9(7) . . . . ?
C18 C19 O3 C20 179.9(5) . . . . ?

_refine_diff_density_max         0.698
_refine_diff_density_min         -0.509
_refine_diff_density_rms         0.108

