# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_chenxn0312
_database_code_depnum_ccdc_archive 'CCDC 1010784'
_audit_update_record             
;
2014-06-27 deposited with the CCDC.
2018-04-02 downloaded from the CCDC.
;
_audit_creation_date             2014-03-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.02.28 svn.r2899 for OlexSys, GUI svn.r4781)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C27 H21 N O4'
_chemical_formula_sum            'C27 H21 N O4'
_chemical_formula_weight         423.45
_chemical_absolute_configuration none
_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   11.1093(2)
_cell_length_b                   12.6235(3)
_cell_length_c                   15.3660(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2154.91(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7423
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.4220
_cell_measurement_theta_min      4.5120
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.711
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62876
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11843
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.680
_diffrn_reflns_theta_max         70.683
_diffrn_reflns_theta_min         4.533
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0804302000
_diffrn_orient_matrix_UB_12      -0.0824045000
_diffrn_orient_matrix_UB_13      -0.0457613000
_diffrn_orient_matrix_UB_21      -0.1013261000
_diffrn_orient_matrix_UB_22      -0.0222397000
_diffrn_orient_matrix_UB_23      -0.0658732000
_diffrn_orient_matrix_UB_31      0.0499294000
_diffrn_orient_matrix_UB_32      0.0872347000
_diffrn_orient_matrix_UB_33      -0.0601498000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.736
_reflns_Friedel_fraction_full    0.985
_reflns_Friedel_fraction_max     0.962
_reflns_number_gt                3898
_reflns_number_total             4052
_reflns_odcompleteness_completeness 99.41
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.156
_refine_diff_density_min         -0.163
_refine_diff_density_rms         0.037
_refine_ls_abs_structure_details 
;
 Flack x determined using 1618 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.17(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         4052
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0418
_refine_ls_restrained_S_all      1.040
_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)+(0.0739P)²+0.1504P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1096
_refine_ls_wR_factor_ref         0.1119
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C21(H21A,H21B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C15(H15), C16(H16), C17(H17), C18(H18),
 C19(H19), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27)
2.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C)
;
_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
O1 O 0.60491(18) 0.32869(15) 0.11930(12) 0.0583(5) Uani 1 1 d . . . . .
O2 O 0.4887(2) 0.1286(2) -0.02942(12) 0.0713(6) Uani 1 1 d . . . . .
O3 O 0.35933(16) 0.18753(16) 0.06776(11) 0.0533(4) Uani 1 1 d . . . . .
O4 O 0.47127(16) 0.31109(15) 0.33502(12) 0.0569(5) Uani 1 1 d . . . . .
N1 N 0.72847(16) 0.24966(16) 0.22056(13) 0.0449(4) Uani 1 1 d . . . . .
C1 C 0.72073(19) 0.16353(18) 0.27837(14) 0.0407(5) Uani 1 1 d . . . . .
C2 C 0.8071(2) 0.1268(2) 0.33496(17) 0.0512(6) Uani 1 1 d . . . . .
H2 H 0.8823 0.1588 0.3391 0.061 Uiso 1 1 calc R . . . .
C3 C 0.7768(3) 0.0393(2) 0.38593(17) 0.0561(6) Uani 1 1 d . . . . .
H3 H 0.8335 0.0119 0.4244 0.067 Uiso 1 1 calc R . . . .
C4 C 0.6646(3) -0.0077(2) 0.38073(18) 0.0555(6) Uani 1 1 d . . . . .
H4 H 0.6461 -0.0647 0.4167 0.067 Uiso 1 1 calc R . . . .
C5 C 0.5792(2) 0.02980(18) 0.32203(16) 0.0462(5) Uani 1 1 d . . . . .
H5 H 0.5040 -0.0022 0.3175 0.055 Uiso 1 1 calc R . . . .
C6 C 0.60880(19) 0.11555(17) 0.27075(14) 0.0387(4) Uani 1 1 d . . . . .
C7 C 0.54069(19) 0.16837(17) 0.19814(14) 0.0388(4) Uani 1 1 d . . . . .
C8 C 0.6248(2) 0.26117(18) 0.17397(15) 0.0418(5) Uani 1 1 d . . . . .
C9 C 0.5350(2) 0.0926(2) 0.11945(15) 0.0486(5) Uani 1 1 d . . . . .
H9A H 0.6161 0.0777 0.0996 0.058 Uiso 1 1 calc R . . . .
H9B H 0.4989 0.0261 0.1376 0.058 Uiso 1 1 calc R . . . .
C10 C 0.4640(2) 0.1375(2) 0.04598(16) 0.0500(5) Uani 1 1 d . . . . .
C11 C 0.3323(2) 0.21142(18) 0.15477(16) 0.0438(5) Uani 1 1 d . . . . .
C12 C 0.41420(19) 0.20522(17) 0.21761(14) 0.0384(4) Uani 1 1 d . . . . .
C13 C 0.3945(2) 0.25153(17) 0.30614(15) 0.0408(5) Uani 1 1 d . . . . .
C14 C 0.2856(2) 0.22290(18) 0.35760(14) 0.0410(5) Uani 1 1 d . . . . .
C15 C 0.2250(2) 0.12837(19) 0.34432(15) 0.0466(5) Uani 1 1 d . . . . .
H15 H 0.2511 0.0817 0.3015 0.056 Uiso 1 1 calc R . . . .
C16 C 0.1259(2) 0.1032(2) 0.39446(17) 0.0542(6) Uani 1 1 d . . . . .
H16 H 0.0854 0.0397 0.3853 0.065 Uiso 1 1 calc R . . . .
C17 C 0.0872(2) 0.1721(2) 0.45806(17) 0.0567(6) Uani 1 1 d . . . . .
H17 H 0.0205 0.1549 0.4918 0.068 Uiso 1 1 calc R . . . .
C18 C 0.1463(2) 0.2662(3) 0.47190(18) 0.0594(7) Uani 1 1 d . . . . .
H18 H 0.1191 0.3129 0.5144 0.071 Uiso 1 1 calc R . . . .
C19 C 0.2467(2) 0.2917(2) 0.42238(16) 0.0519(6) Uani 1 1 d . . . . .
H19 H 0.2879 0.3547 0.4325 0.062 Uiso 1 1 calc R . . . .
C20 C 0.2050(2) 0.2493(2) 0.1591(2) 0.0555(6) Uani 1 1 d . . . . .
H20A H 0.1875 0.2914 0.1086 0.083 Uiso 1 1 calc GR . . . .
H20B H 0.1940 0.2912 0.2106 0.083 Uiso 1 1 calc GR . . . .
H20C H 0.1517 0.1894 0.1608 0.083 Uiso 1 1 calc GR . . . .
C21 C 0.8351(2) 0.3158(2) 0.20810(18) 0.0556(6) Uani 1 1 d . . . . .
H21A H 0.8218 0.3612 0.1580 0.067 Uiso 1 1 calc R . . . .
H21B H 0.9029 0.2702 0.1948 0.067 Uiso 1 1 calc R . . . .
C22 C 0.8677(2) 0.38449(19) 0.28496(16) 0.0470(5) Uani 1 1 d . . . . .
C23 C 0.7906(3) 0.4043(2) 0.35296(19) 0.0610(7) Uani 1 1 d . . . . .
H23 H 0.7137 0.3751 0.3527 0.073 Uiso 1 1 calc R . . . .
C24 C 0.8268(4) 0.4675(3) 0.4219(2) 0.0759(9) Uani 1 1 d . . . . .
H24 H 0.7746 0.4788 0.4683 0.091 Uiso 1 1 calc R . . . .
C25 C 0.9386(4) 0.5137(3) 0.4227(2) 0.0768(9) Uani 1 1 d . . . . .
H25 H 0.9622 0.5563 0.4691 0.092 Uiso 1 1 calc R . . . .
C26 C 1.0155(3) 0.4961(3) 0.3538(3) 0.0759(9) Uani 1 1 d . . . . .
H26 H 1.0914 0.5274 0.3533 0.091 Uiso 1 1 calc R . . . .
C27 C 0.9802(2) 0.4322(2) 0.2856(2) 0.0584(6) Uani 1 1 d . . . . .
H27 H 1.0326 0.4210 0.2393 0.070 Uiso 1 1 calc R . . . .


_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 C8 1.217(3) . ?
O2 C10 1.196(3) . ?
O3 C10 1.364(3) . ?
O3 C11 1.403(3) . ?
O4 C13 1.221(3) . ?
N1 C1 1.407(3) . ?
N1 C8 1.364(3) . ?
N1 C21 1.462(3) . ?
C1 C2 1.375(3) . ?
C1 C6 1.388(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.395(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.383(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.392(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.379(3) . ?
C6 C7 1.504(3) . ?
C7 C8 1.544(3) . ?
C7 C9 1.543(3) . ?
C7 C12 1.510(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.490(4) . ?
C11 C12 1.329(3) . ?
C11 C20 1.494(3) . ?
C12 C13 1.497(3) . ?
C13 C14 1.489(3) . ?
C14 C15 1.386(3) . ?
C14 C19 1.390(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.380(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.378(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.374(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.388(4) . ?
C19 H19 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.509(4) . ?
C22 C23 1.374(4) . ?
C22 C27 1.387(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.386(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.372(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.379(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.380(5) . ?
C27 H27 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
C10 O3 C11 121.04(19) . . ?
C1 N1 C21 125.0(2) . . ?
C8 N1 C1 111.24(18) . . ?
C8 N1 C21 123.7(2) . . ?
C2 C1 N1 128.1(2) . . ?
C2 C1 C6 122.1(2) . . ?
C6 C1 N1 109.80(19) . . ?
C1 C2 H2 121.5 . . ?
C1 C2 C3 117.0(2) . . ?
C3 C2 H2 121.5 . . ?
C2 C3 H3 119.2 . . ?
C4 C3 C2 121.7(2) . . ?
C4 C3 H3 119.2 . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.4(2) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 120.8 . . ?
C6 C5 C4 118.3(2) . . ?
C6 C5 H5 120.8 . . ?
C1 C6 C7 108.65(19) . . ?
C5 C6 C1 120.5(2) . . ?
C5 C6 C7 130.7(2) . . ?
C6 C7 C8 102.14(17) . . ?
C6 C7 C9 109.08(18) . . ?
C6 C7 C12 117.25(18) . . ?
C9 C7 C8 107.87(18) . . ?
C12 C7 C8 112.15(17) . . ?
C12 C7 C9 107.94(18) . . ?
O1 C8 N1 126.2(2) . . ?
O1 C8 C7 126.0(2) . . ?
N1 C8 C7 107.69(18) . . ?
C7 C9 H9A 109.1 . . ?
C7 C9 H9B 109.1 . . ?
H9A C9 H9B 107.9 . . ?
C10 C9 C7 112.3(2) . . ?
C10 C9 H9A 109.1 . . ?
C10 C9 H9B 109.1 . . ?
O2 C10 O3 118.5(2) . . ?
O2 C10 C9 125.2(3) . . ?
O3 C10 C9 116.2(2) . . ?
O3 C11 C20 108.3(2) . . ?
C12 C11 O3 122.2(2) . . ?
C12 C11 C20 129.4(2) . . ?
C11 C12 C7 120.8(2) . . ?
C11 C12 C13 122.5(2) . . ?
C13 C12 C7 115.87(18) . . ?
O4 C13 C12 118.0(2) . . ?
O4 C13 C14 121.6(2) . . ?
C14 C13 C12 120.43(18) . . ?
C15 C14 C13 121.7(2) . . ?
C15 C14 C19 119.5(2) . . ?
C19 C14 C13 118.8(2) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.3(2) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.0(2) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.4(2) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.0(2) . . ?
C19 C18 H18 120.0 . . ?
C14 C19 H19 120.1 . . ?
C18 C19 C14 119.9(3) . . ?
C18 C19 H19 120.1 . . ?
C11 C20 H20A 109.5 . . ?
C11 C20 H20B 109.5 . . ?
C11 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N1 C21 H21A 108.6 . . ?
N1 C21 H21B 108.6 . . ?
N1 C21 C22 114.8(2) . . ?
H21A C21 H21B 107.5 . . ?
C22 C21 H21A 108.6 . . ?
C22 C21 H21B 108.6 . . ?
C23 C22 C21 123.3(2) . . ?
C23 C22 C27 118.5(3) . . ?
C27 C22 C21 118.1(2) . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.3(3) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 119.5 . . ?
C25 C24 C23 121.0(3) . . ?
C25 C24 H24 119.5 . . ?
C24 C25 H25 120.5 . . ?
C24 C25 C26 119.1(3) . . ?
C26 C25 H25 120.5 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.1(3) . . ?
C27 C26 H26 120.0 . . ?
C22 C27 H27 119.5 . . ?
C26 C27 C22 121.0(3) . . ?
C26 C27 H27 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
O3 C11 C12 C7 -2.0(3) . . . . ?
O3 C11 C12 C13 166.9(2) . . . . ?
O4 C13 C14 C15 -153.5(2) . . . . ?
O4 C13 C14 C19 24.4(3) . . . . ?
N1 C1 C2 C3 179.9(2) . . . . ?
N1 C1 C6 C5 -179.0(2) . . . . ?
N1 C1 C6 C7 4.5(2) . . . . ?
N1 C21 C22 C23 -15.1(4) . . . . ?
N1 C21 C22 C27 166.7(2) . . . . ?
C1 N1 C8 O1 179.8(2) . . . . ?
C1 N1 C8 C7 -4.2(3) . . . . ?
C1 N1 C21 C22 -68.1(3) . . . . ?
C1 C2 C3 C4 -0.8(4) . . . . ?
C1 C6 C7 C8 -6.5(2) . . . . ?
C1 C6 C7 C9 107.5(2) . . . . ?
C1 C6 C7 C12 -129.5(2) . . . . ?
C2 C1 C6 C5 1.6(3) . . . . ?
C2 C1 C6 C7 -174.9(2) . . . . ?
C2 C3 C4 C5 1.8(4) . . . . ?
C3 C4 C5 C6 -1.1(4) . . . . ?
C4 C5 C6 C1 -0.6(3) . . . . ?
C4 C5 C6 C7 175.0(2) . . . . ?
C5 C6 C7 C8 177.5(2) . . . . ?
C5 C6 C7 C9 -68.6(3) . . . . ?
C5 C6 C7 C12 54.5(3) . . . . ?
C6 C1 C2 C3 -0.9(4) . . . . ?
C6 C7 C8 O1 -177.6(2) . . . . ?
C6 C7 C8 N1 6.5(2) . . . . ?
C6 C7 C9 C10 177.5(2) . . . . ?
C6 C7 C12 C11 -152.1(2) . . . . ?
C6 C7 C12 C13 38.4(3) . . . . ?
C7 C9 C10 O2 141.2(3) . . . . ?
C7 C9 C10 O3 -42.5(3) . . . . ?
C7 C12 C13 O4 41.7(3) . . . . ?
C7 C12 C13 C14 -136.7(2) . . . . ?
C8 N1 C1 C2 179.2(2) . . . . ?
C8 N1 C1 C6 -0.1(3) . . . . ?
C8 N1 C21 C22 115.0(3) . . . . ?
C8 C7 C9 C10 -72.3(2) . . . . ?
C8 C7 C12 C11 90.2(2) . . . . ?
C8 C7 C12 C13 -79.4(2) . . . . ?
C9 C7 C8 O1 67.5(3) . . . . ?
C9 C7 C8 N1 -108.4(2) . . . . ?
C9 C7 C12 C11 -28.5(3) . . . . ?
C9 C7 C12 C13 161.94(18) . . . . ?
C10 O3 C11 C12 12.8(3) . . . . ?
C10 O3 C11 C20 -170.9(2) . . . . ?
C11 O3 C10 O2 -172.4(3) . . . . ?
C11 O3 C10 C9 11.0(3) . . . . ?
C11 C12 C13 O4 -127.6(3) . . . . ?
C11 C12 C13 C14 53.9(3) . . . . ?
C12 C7 C8 O1 -51.2(3) . . . . ?
C12 C7 C8 N1 132.8(2) . . . . ?
C12 C7 C9 C10 49.0(3) . . . . ?
C12 C13 C14 C15 24.9(3) . . . . ?
C12 C13 C14 C19 -157.2(2) . . . . ?
C13 C14 C15 C16 178.6(2) . . . . ?
C13 C14 C19 C18 -179.3(2) . . . . ?
C14 C15 C16 C17 -0.1(4) . . . . ?
C15 C14 C19 C18 -1.3(4) . . . . ?
C15 C16 C17 C18 0.2(4) . . . . ?
C16 C17 C18 C19 -0.8(4) . . . . ?
C17 C18 C19 C14 1.4(4) . . . . ?
C19 C14 C15 C16 0.6(4) . . . . ?
C20 C11 C12 C7 -177.4(2) . . . . ?
C20 C11 C12 C13 -8.6(4) . . . . ?
C21 N1 C1 C2 2.0(4) . . . . ?
C21 N1 C1 C6 -177.2(2) . . . . ?
C21 N1 C8 O1 -2.9(4) . . . . ?
C21 N1 C8 C7 173.0(2) . . . . ?
C21 C22 C23 C24 179.5(3) . . . . ?
C21 C22 C27 C26 179.9(3) . . . . ?
C22 C23 C24 C25 1.7(5) . . . . ?
C23 C22 C27 C26 1.6(4) . . . . ?
C23 C24 C25 C26 -0.3(5) . . . . ?
C24 C25 C26 C27 -0.5(5) . . . . ?
C25 C26 C27 C22 -0.2(5) . . . . ?
C27 C22 C23 C24 -2.3(4) . . . . ?

_olex2_computing_structure_refinement_long 'ShelXL (Sheldrick, 2008)'
_olex2_computing_structure_solution_long 'ShelXS (Sheldrick, 2008)'
