# Electronic Supplementary Material (ESI) for Polymer 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_galukh336_corr
_database_code_depnum_ccdc_archive 'CCDC 2099254'
loop_
_audit_author_name
_audit_author_address
'Daut Islamov'
;KFU
Russia
;
_audit_update_record             
;
2021-07-26 deposited with the CCDC.	2021-10-11 downloaded from the CCDC.
;
_audit_creation_date             2020-11-02
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.03.28 svn.rd84adfe8 for Rigaku Oxford Diffraction, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H15 N3 O3'
_chemical_formula_sum            'C23 H15 N3 O3'
_chemical_formula_weight         381.38
_chemical_melting_point          ?
_chemical_oxdiff_formula         C23H15N3O3
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.6119(2)
_cell_length_b                   13.3664(2)
_cell_length_c                   8.87420(10)
_cell_angle_alpha                90
_cell_angle_beta                 98.2240(10)
_cell_angle_gamma                90
_cell_volume                     1832.78(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7449
_cell_measurement_temperature    99.9(4)
_cell_measurement_theta_max      75.9530
_cell_measurement_theta_min      2.8660
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.766
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.471
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             792
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 0 0.0683
1 0 0 0.0945
-2 0 1 0.0986
2 0 -1 0.1105
0 0 -1 0.1601
0 0 1 0.1506
2 1 -1 0.1299
2 1 2 0.1615
1 1 0 0.1346
-2 -2 1 0.1425
-1 -2 -2 0.1503
1 1 -1 0.1421
1 2 2 0.1747
-1 -2 0 0.1578
0 1 -1 0.1432
-1 2 0 0.1355
1 -2 0 0.1476
1 -1 -1 0.1374
2 -1 0 0.1007
-2 1 0 0.1016
-1 1 -2 0.1372

_exptl_crystal_size_max          0.324
_exptl_crystal_size_mid          0.312
_exptl_crystal_size_min          0.163
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.9986 -0.0011 -0.0001 -0.0985 -0.0123 -0.0080
0.9986 0.0011 0.0001 0.0985 0.0123 0.0080
-1.9962 -0.0013 0.9994 -0.1561 -0.0365 -0.1861
1.9962 0.0013 -0.9994 0.1561 0.0365 0.1861
-0.0010 -0.0008 -0.9996 -0.0408 0.0118 0.1701
0.0010 0.0008 0.9996 0.0408 -0.0118 -0.1701
1.9964 1.0008 -0.9997 0.1696 -0.0774 0.1972
1.9995 1.0033 1.9992 0.2921 -0.1129 -0.3131
0.9988 1.0006 -0.0001 0.1120 -0.1015 0.0191
-1.9966 -2.0003 0.9999 -0.1831 0.1913 -0.2084
-1.0011 -2.0018 -1.9989 -0.2071 0.2391 0.3099
0.9978 0.9998 -0.9998 0.0711 -0.0897 0.1893
1.0011 2.0018 1.9989 0.2071 -0.2391 -0.3099
-0.9990 -2.0001 0.0004 -0.1254 0.2154 -0.0303
-0.0009 0.9987 -0.9999 -0.0274 -0.1021 0.1813
-0.9983 1.9980 -0.0006 -0.0715 -0.2401 0.0143
0.9983 -1.9980 0.0006 0.0715 0.2401 -0.0143
0.9974 -0.9993 -0.9993 0.0442 0.1381 0.1670
1.9971 -0.9974 0.0004 0.1835 0.1386 0.0048
-1.9971 0.9974 -0.0004 -0.1835 -0.1386 -0.0048
-1.0006 0.9968 -1.9996 -0.1667 -0.1026 0.3434

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            12692
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.674
_diffrn_reflns_theta_min         2.860
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(4)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -27.00  28.00   0.50    0.05    --  -47.45  19.00 -90.00  110
  2  ω    -25.00  28.00   0.50    0.05    --  -47.45  19.00 -30.00  106
  3  ω     57.00  89.00   0.50    0.05    --   47.45 149.00 -60.00   64
  4  ω     76.00 119.00   0.50    0.05    --   47.45 125.00 -90.00   86
  5  ω     93.00 176.00   0.50    0.06    --  105.86  45.00 -30.00  166
  6  ω     58.00  84.00   0.50    0.05    --   47.45-122.00  56.00   52
  7  ω     58.00 104.00   0.50    0.06    --  105.86 -94.00  90.00   92
  8  ω     35.00  93.00   0.50    0.06    --  105.86 -77.00  60.00  116
  9  ω     41.00  67.00   0.50    0.06    --  105.86 -61.00 -60.00   52
 10  ω     40.00  66.00   0.50    0.06    --  105.86 -61.00-120.00   52
 11  ω     40.00  66.00   0.50    0.06    --  105.86 -61.00-150.00   52
 12  ω    -91.00 -23.00   0.50    0.05    --  -47.45 122.00 137.00  136
 13  ω    -58.00 -33.00   0.50    0.06    -- -105.86  77.00 -60.00   50
 14  ω   -106.00 -79.00   0.50    0.06    -- -105.86  77.00 -60.00   54
 15  ω   -126.00 -41.00   0.50    0.06    -- -105.86 149.00 -60.00  170
 16  ω    -70.00 -37.00   0.50    0.06    -- -105.86  61.00 120.00   66
 17  ω   -106.00 -37.00   0.50    0.06    -- -105.86 122.00 137.00  138
 18  ω   -169.00-143.00   0.50    0.06    -- -105.86 -61.00 -30.00   52
 19  ω   -129.00 -94.00   0.50    0.06    -- -105.86 -61.00 -30.00   70
 20  ω   -130.00-105.00   0.50    0.06    -- -105.86-122.00  56.00   50
 21  ω   -113.00 -62.00   0.50    0.05    --  -47.45-149.00-106.00  102
 22  ω   -110.00 -83.00   0.50    0.05    --  -47.45-125.00-180.00   54
 23  ω   -176.00-103.00   0.50    0.06    -- -105.86 -45.00 150.00  146
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0985928000
_diffrn_orient_matrix_UB_12      0.0134801000
_diffrn_orient_matrix_UB_13      0.0407322000
_diffrn_orient_matrix_UB_21      0.0124773000
_diffrn_orient_matrix_UB_22      -0.1139403000
_diffrn_orient_matrix_UB_23      -0.0117532000
_diffrn_orient_matrix_UB_31      0.0080045000
_diffrn_orient_matrix_UB_32      0.0111129000
_diffrn_orient_matrix_UB_33      -0.1701933000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3337
_reflns_number_total             3697
_reflns_odcompleteness_completeness 100.00
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.211
_refine_diff_density_min         -0.247
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         3697
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0395
_refine_ls_restrained_S_all      1.093
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1310
_refine_ls_wR_factor_ref         0.1355
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C13(H13), C7(H7), C4(H4), C14(H14), C26(H26), C5(H5), C17(H17),
 C25(H25), C23(H23), C22(H22), C16(H16)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
O9 O 0.18646(6) 0.82896(6) 0.31697(10) 0.0253(2) Uani 1 1 d . . . . .
O18 O 0.55436(6) 0.36958(7) 0.94123(10) 0.0299(2) Uani 1 1 d . . . . .
O27 O -0.01666(6) 0.20194(6) 0.58287(12) 0.0313(2) Uani 1 1 d . . . . .
N20 N 0.52942(8) 0.36064(9) 1.20589(13) 0.0311(3) Uani 1 1 d . . . . .
N11 N 0.24585(8) 0.97187(8) 0.46763(13) 0.0319(3) Uani 1 1 d . . . . .
C8 C 0.29854(7) 0.60808(8) 0.50889(12) 0.0188(2) Uani 1 1 d . . . . .
H8 H 0.341777 0.592236 0.588667 0.023 Uiso 1 1 calc R U . . .
C13 C 0.33464(7) 0.40363(8) 0.72754(13) 0.0193(3) Uani 1 1 d . . . . .
H13 H 0.277549 0.410684 0.744626 0.023 Uiso 1 1 calc R U . . .
C6 C 0.21310(7) 0.72940(8) 0.36032(13) 0.0198(3) Uani 1 1 d . . . . .
C7 C 0.27704(7) 0.70843(8) 0.47897(13) 0.0204(3) Uani 1 1 d . . . . .
H7 H 0.305244 0.759430 0.537744 0.024 Uiso 1 1 calc R U . . .
C21 C 0.19900(7) 0.36146(8) 0.47803(12) 0.0179(2) Uani 1 1 d . . . . .
C12 C 0.35285(7) 0.40484(8) 0.57845(13) 0.0181(2) Uani 1 1 d . . . . .
C2 C 0.27952(7) 0.41996(8) 0.44459(12) 0.0180(2) Uani 1 1 d . . . . .
C4 C 0.19083(7) 0.55742(9) 0.30315(12) 0.0210(3) Uani 1 1 d . . . . .
H4 H 0.161650 0.507046 0.244376 0.025 Uiso 1 1 calc R U . . .
C10 C 0.21990(8) 0.90253(8) 0.39975(14) 0.0229(3) Uani 1 1 d . . . . .
C14 C 0.39924(7) 0.39220(8) 0.85184(13) 0.0201(3) Uani 1 1 d . . . . .
H14 H 0.386296 0.391616 0.950927 0.024 Uiso 1 1 calc R U . . .
C15 C 0.48295(8) 0.38181(8) 0.82242(13) 0.0213(3) Uani 1 1 d . . . . .
C3 C 0.25641(7) 0.53158(8) 0.42145(12) 0.0180(2) Uani 1 1 d . . . . .
C26 C 0.13228(8) 0.40754(8) 0.54189(13) 0.0222(3) Uani 1 1 d . . . . .
H26 H 0.135127 0.475949 0.561038 0.027 Uiso 1 1 calc R U . . .
C5 C 0.16847(8) 0.65613(9) 0.27176(13) 0.0222(3) Uani 1 1 d . . . . .
H5 H 0.124671 0.672666 0.193307 0.027 Uiso 1 1 calc R U . . .
C24 C 0.05891(7) 0.25293(9) 0.54752(13) 0.0222(3) Uani 1 1 d . . . . .
C17 C 0.43928(8) 0.39492(8) 0.55553(14) 0.0216(3) Uani 1 1 d . . . . .
H17 H 0.453055 0.396060 0.456995 0.026 Uiso 1 1 calc R U . . .
C1 C 0.30790(8) 0.38272(8) 0.29449(13) 0.0215(3) Uani 1 1 d . . . . .
H1A H 0.331957 0.316750 0.309220 0.032 Uiso 1 1 calc R U . . .
H1B H 0.350719 0.427300 0.264810 0.032 Uiso 1 1 calc R U . . .
H1C H 0.258668 0.380971 0.216167 0.032 Uiso 1 1 calc R U . . .
C25 C 0.06182(8) 0.35353(9) 0.57742(14) 0.0247(3) Uani 1 1 d . . . . .
H25 H 0.017869 0.384782 0.620308 0.030 Uiso 1 1 calc R U . . .
N29 N -0.00674(8) 0.03165(9) 0.67841(17) 0.0434(3) Uani 1 1 d . . . . .
C23 C 0.12221(8) 0.20306(8) 0.48435(14) 0.0238(3) Uani 1 1 d . . . . .
H23 H 0.118254 0.134739 0.464802 0.029 Uiso 1 1 calc R U . . .
C22 C 0.19242(8) 0.25884(9) 0.45083(13) 0.0223(3) Uani 1 1 d . . . . .
H22 H 0.236278 0.226621 0.408989 0.027 Uiso 1 1 calc R U . . .
C28 C -0.00798(8) 0.11155(9) 0.63348(15) 0.0256(3) Uani 1 1 d . . . . .
C16 C 0.50487(8) 0.38340(9) 0.67790(14) 0.0236(3) Uani 1 1 d . . . . .
H16 H 0.562260 0.376913 0.662295 0.028 Uiso 1 1 calc R U . . .
C19 C 0.53863(8) 0.36506(9) 1.08010(14) 0.0242(3) 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
O9 C6 1.4305(13) . ?
O9 C10 1.2921(15) . ?
O18 C15 1.4301(14) . ?
O18 C19 1.2919(16) . ?
O27 C24 1.4355(14) . ?
O27 C28 1.2894(15) . ?
N20 C19 1.1473(17) . ?
N11 C10 1.1472(16) . ?
C8 H8 0.9300 . ?
C8 C7 1.3990(16) . ?
C8 C3 1.3908(15) . ?
C13 H13 0.9300 . ?
C13 C12 1.3925(16) . ?
C13 C14 1.3924(16) . ?
C6 C7 1.3722(16) . ?
C6 C5 1.3803(16) . ?
C7 H7 0.9300 . ?
C21 C2 1.5448(15) . ?
C21 C26 1.3980(16) . ?
C21 C22 1.3941(16) . ?
C12 C2 1.5406(15) . ?
C12 C17 1.3994(17) . ?
C2 C3 1.5417(15) . ?
C2 C1 1.5451(15) . ?
C4 H4 0.9300 . ?
C4 C3 1.4008(15) . ?
C4 C5 1.3829(16) . ?
C14 H14 0.9300 . ?
C14 C15 1.3759(17) . ?
C15 C16 1.3740(18) . ?
C26 H26 0.9300 . ?
C26 C25 1.3891(16) . ?
C5 H5 0.9300 . ?
C24 C25 1.3701(17) . ?
C24 C23 1.3761(17) . ?
C17 H17 0.9300 . ?
C17 C16 1.3905(17) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C25 H25 0.9300 . ?
N29 C28 1.1392(17) . ?
C23 H23 0.9300 . ?
C23 C22 1.3924(16) . ?
C22 H22 0.9300 . ?
C16 H16 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 O9 C6 118.48(9) . . ?
C19 O18 C15 118.30(10) . . ?
C28 O27 C24 118.18(9) . . ?
C7 C8 H8 119.4 . . ?
C3 C8 H8 119.4 . . ?
C3 C8 C7 121.17(10) . . ?
C12 C13 H13 119.0 . . ?
C14 C13 H13 119.0 . . ?
C14 C13 C12 122.06(10) . . ?
C7 C6 O9 123.23(10) . . ?
C7 C6 C5 122.99(10) . . ?
C5 C6 O9 113.78(10) . . ?
C8 C7 H7 121.0 . . ?
C6 C7 C8 118.03(10) . . ?
C6 C7 H7 121.0 . . ?
C26 C21 C2 121.93(10) . . ?
C22 C21 C2 120.44(10) . . ?
C22 C21 C26 117.57(10) . . ?
C13 C12 C2 120.26(10) . . ?
C13 C12 C17 117.98(10) . . ?
C17 C12 C2 121.73(10) . . ?
C21 C2 C1 110.13(9) . . ?
C12 C2 C21 108.71(8) . . ?
C12 C2 C3 111.32(9) . . ?
C12 C2 C1 110.45(9) . . ?
C3 C2 C21 109.51(9) . . ?
C3 C2 C1 106.70(9) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 H4 119.2 . . ?
C5 C4 C3 121.50(10) . . ?
N11 C10 O9 175.55(13) . . ?
C13 C14 H14 121.3 . . ?
C15 C14 C13 117.43(11) . . ?
C15 C14 H14 121.3 . . ?
C14 C15 O18 122.22(11) . . ?
C16 C15 O18 114.70(10) . . ?
C16 C15 C14 123.08(11) . . ?
C8 C3 C2 123.65(10) . . ?
C8 C3 C4 118.26(10) . . ?
C4 C3 C2 118.06(10) . . ?
C21 C26 H26 119.2 . . ?
C25 C26 C21 121.55(10) . . ?
C25 C26 H26 119.2 . . ?
C6 C5 C4 118.03(11) . . ?
C6 C5 H5 121.0 . . ?
C4 C5 H5 121.0 . . ?
C25 C24 O27 115.42(10) . . ?
C25 C24 C23 123.26(11) . . ?
C23 C24 O27 121.31(10) . . ?
C12 C17 H17 119.5 . . ?
C16 C17 C12 120.98(11) . . ?
C16 C17 H17 119.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C26 C25 H25 120.9 . . ?
C24 C25 C26 118.13(11) . . ?
C24 C25 H25 120.9 . . ?
C24 C23 H23 121.3 . . ?
C24 C23 C22 117.44(10) . . ?
C22 C23 H23 121.3 . . ?
C21 C22 H22 119.0 . . ?
C23 C22 C21 122.05(11) . . ?
C23 C22 H22 119.0 . . ?
N29 C28 O27 174.93(13) . . ?
C15 C16 C17 118.47(11) . . ?
C15 C16 H16 120.8 . . ?
C17 C16 H16 120.8 . . ?
N20 C19 O18 176.28(12) . . ?

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
O9 C6 C7 C8 -178.88(10) . . . . ?
O9 C6 C5 C4 178.79(10) . . . . ?
O18 C15 C16 C17 179.94(10) . . . . ?
O27 C24 C25 C26 -178.34(10) . . . . ?
O27 C24 C23 C22 178.69(10) . . . . ?
C13 C12 C2 C21 -39.38(13) . . . . ?
C13 C12 C2 C3 81.34(12) . . . . ?
C13 C12 C2 C1 -160.31(10) . . . . ?
C13 C12 C17 C16 0.52(17) . . . . ?
C13 C14 C15 O18 -179.98(10) . . . . ?
C13 C14 C15 C16 0.75(17) . . . . ?
C7 C8 C3 C2 177.51(10) . . . . ?
C7 C8 C3 C4 -0.76(16) . . . . ?
C7 C6 C5 C4 -1.25(17) . . . . ?
C21 C2 C3 C8 121.74(11) . . . . ?
C21 C2 C3 C4 -59.99(12) . . . . ?
C21 C26 C25 C24 -0.29(18) . . . . ?
C12 C13 C14 C15 -0.10(16) . . . . ?
C12 C2 C3 C8 1.50(14) . . . . ?
C12 C2 C3 C4 179.77(9) . . . . ?
C12 C17 C16 C15 0.08(17) . . . . ?
C2 C21 C26 C25 -177.29(11) . . . . ?
C2 C21 C22 C23 177.80(10) . . . . ?
C2 C12 C17 C16 178.65(10) . . . . ?
C10 O9 C6 C7 -4.94(16) . . . . ?
C10 O9 C6 C5 175.03(10) . . . . ?
C14 C13 C12 C2 -178.68(10) . . . . ?
C14 C13 C12 C17 -0.51(16) . . . . ?
C14 C15 C16 C17 -0.75(18) . . . . ?
C3 C8 C7 C6 -0.12(16) . . . . ?
C3 C4 C5 C6 0.29(17) . . . . ?
C26 C21 C2 C12 96.44(12) . . . . ?
C26 C21 C2 C3 -25.39(13) . . . . ?
C26 C21 C2 C1 -142.43(11) . . . . ?
C26 C21 C22 C23 0.40(17) . . . . ?
C5 C6 C7 C8 1.16(17) . . . . ?
C5 C4 C3 C8 0.67(16) . . . . ?
C5 C4 C3 C2 -177.70(10) . . . . ?
C24 C23 C22 C21 -0.62(18) . . . . ?
C17 C12 C2 C21 142.53(10) . . . . ?
C17 C12 C2 C3 -96.76(12) . . . . ?
C17 C12 C2 C1 21.59(14) . . . . ?
C1 C2 C3 C8 -119.08(11) . . . . ?
C1 C2 C3 C4 59.19(12) . . . . ?
C25 C24 C23 C22 0.39(18) . . . . ?
C23 C24 C25 C26 0.05(18) . . . . ?
C22 C21 C2 C12 -80.85(12) . . . . ?
C22 C21 C2 C3 157.33(10) . . . . ?
C22 C21 C2 C1 40.28(13) . . . . ?
C22 C21 C26 C25 0.07(16) . . . . ?
C28 O27 C24 C25 -144.80(12) . . . . ?
C28 O27 C24 C23 36.78(16) . . . . ?
C19 O18 C15 C14 2.24(16) . . . . ?
C19 O18 C15 C16 -178.44(10) . . . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.318
_oxdiff_exptl_absorpt_empirical_full_min 0.744
