# Supplementary Information (SI) for Journal of Materials Chemistry B.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_8hq
_database_code_depnum_ccdc_archive 'CCDC 2374847'
loop_
_audit_author_name
_audit_author_address
'Priyam Ghosh'
;IIT Guwahati
India
;
_audit_update_record             
;
2024-08-01 deposited with the CCDC.	2024-12-10 downloaded from the CCDC.
;
_audit_creation_date             2024-08-01
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C28 H25 N3 O4, 0.5(O)'
_chemical_formula_sum            'C28 H25 N3 O4.50'
_chemical_compound_source        Synthesis
_chemical_formula_weight         475.51
_exptl_crystal_recrystallization_method 
'slow evaporation of DMF-CHCl3 mixed solvent solution of the compound'
_chemical_melting_point          ?
_exptl_crystal_description       block
_exptl_crystal_colour            pale_yellow
_diffrn_ambient_temperature      293(2)
_chemical_oxdiff_formula         CHON
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'

_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 21/c'
_space_group_name_Hall           '-P 2ybc'
_chemical_absolute_configuration syn
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                   11.5459(12)
_cell_length_b                   16.4083(15)
_cell_length_c                   12.9799(12)
_cell_angle_alpha                90
_cell_angle_beta                 102.839(10)
_cell_angle_gamma                90
_cell_volume                     2397.5(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1994
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.1970
_cell_measurement_theta_min      2.9340
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.23a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0649
_diffrn_reflns_av_unetI/netI     0.0793
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            8806
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.472
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2760
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -8.00  23.00   1.00   16.84    --  -17.33 -99.00-180.00   31
  2  ω    -17.00  88.00   1.00   16.84    --   20.92   0.00 -60.00  105
  3  ω    -52.00  32.00   1.00   16.84    --   20.92 -19.00  90.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0564448000
_diffrn_orient_matrix_UB_12      0.0175590000
_diffrn_orient_matrix_UB_13      0.0210214000
_diffrn_orient_matrix_UB_21      -0.0149256000
_diffrn_orient_matrix_UB_22      0.0042465000
_diffrn_orient_matrix_UB_23      0.0498643000
_diffrn_orient_matrix_UB_31      0.0237194000
_diffrn_orient_matrix_UB_32      -0.0392402000
_diffrn_orient_matrix_UB_33      0.0148156000
_diffrn_oxdiff_ac4_digest_frames 
;
013a167ec2c654d572fd09481992c4003d000271c29
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2326
_reflns_number_total             4224
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.40.23a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.23a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.23a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.317
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4224
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1302
_refine_ls_R_factor_gt           0.0760
_refine_ls_restrained_S_all      1.049
_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)+(0.1140P)²+0.6282P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1946
_refine_ls_wR_factor_ref         0.2563
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Fixed Sof: O1(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C26(H26A,H26B), C29(H29A,H29B), C30(H30A,H30B), C27(H27A,
 H27B), C33(H33A,H33B), C32(H32A,H32B)
3.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C13(H13), C6(H6), C20(H20), C7(H7), C18(H18), C12(H12), C19(H19),
 C22(H22), C24(H24), C23(H23)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
O14 O 0.5774(2) 0.66939(15) 0.75200(18) 0.0583(7) Uani 1 1 d . . . . .
O35 O 0.5900(2) 0.51832(15) 0.23840(18) 0.0617(7) Uani 1 1 d . . . . .
O34 O 0.8598(3) 0.42133(18) 0.5215(2) 0.0793(9) Uani 1 1 d . . . . .
N10 N 0.7243(3) 0.46957(17) 0.3796(2) 0.0511(8) Uani 1 1 d . . . . .
N15 N 0.7684(3) 0.76763(19) 0.8453(2) 0.0581(8) Uani 1 1 d . . . . .
C4 C 0.5755(3) 0.62007(18) 0.5821(2) 0.0379(7) Uani 1 1 d . . . . .
C3 C 0.6247(3) 0.56871(18) 0.5154(2) 0.0364(7) Uani 1 1 d . . . . .
N28 N 0.8546(3) 0.3889(2) 0.1023(3) 0.0666(9) Uani 1 1 d . . . . .
C16 C 0.7137(3) 0.72144(19) 0.9082(3) 0.0432(8) Uani 1 1 d . . . . .
C5 C 0.6284(3) 0.61763(19) 0.6927(2) 0.0417(8) Uani 1 1 d . . . . .
C2 C 0.5763(3) 0.57096(18) 0.4048(2) 0.0403(8) Uani 1 1 d . . . . .
C17 C 0.6201(3) 0.6689(2) 0.8620(2) 0.0451(8) Uani 1 1 d . . . . .
C8 C 0.7212(3) 0.51743(19) 0.5578(2) 0.0424(8) Uani 1 1 d . . . . .
C21 C 0.7480(3) 0.72364(19) 1.0203(3) 0.0453(8) Uani 1 1 d . . . . .
C1 C 0.6277(3) 0.51895(19) 0.3344(3) 0.0460(8) Uani 1 1 d . . . . .
O31 O 0.7742(3) 0.3649(3) -0.1202(3) 0.1102(13) Uani 1 1 d . . . . .
C11 C 0.4826(3) 0.6221(2) 0.3641(3) 0.0497(9) Uani 1 1 d . . . . .
H11 H 0.452010 0.623815 0.291501 0.060 Uiso 1 1 calc R U . . .
C13 C 0.4792(3) 0.6705(2) 0.5373(3) 0.0474(9) Uani 1 1 d . . . . .
H13 H 0.445885 0.703881 0.580838 0.057 Uiso 1 1 calc R U . . .
C6 C 0.7213(3) 0.5671(2) 0.7325(3) 0.0493(9) Uani 1 1 d . . . . .
H6 H 0.753974 0.566458 0.804794 0.059 Uiso 1 1 calc R U . . .
C20 C 0.6878(4) 0.6736(2) 1.0800(3) 0.0554(10) Uani 1 1 d . . . . .
H20 H 0.709207 0.675328 1.153384 0.066 Uiso 1 1 calc R U . . .
C7 C 0.7673(3) 0.5166(2) 0.6654(3) 0.0500(9) Uani 1 1 d . . . . .
H7 H 0.829977 0.481843 0.693450 0.060 Uiso 1 1 calc R U . . .
C9 C 0.7746(3) 0.4659(2) 0.4885(3) 0.0505(9) Uani 1 1 d . . . . .
C18 C 0.5642(3) 0.6208(2) 0.9206(3) 0.0543(9) Uani 1 1 d . . . . .
H18 H 0.502962 0.586391 0.887854 0.065 Uiso 1 1 calc R U . . .
C12 C 0.4334(3) 0.6712(2) 0.4307(3) 0.0548(9) Uani 1 1 d . . . . .
H12 H 0.369174 0.704728 0.402600 0.066 Uiso 1 1 calc R U . . .
C19 C 0.5998(4) 0.6233(2) 1.0320(3) 0.0587(10) Uani 1 1 d . . . . .
H19 H 0.562164 0.590078 1.072559 0.070 Uiso 1 1 calc R U . . .
C22 C 0.8392(3) 0.7772(2) 1.0664(3) 0.0641(11) Uani 1 1 d . . . . .
H22 H 0.863274 0.781106 1.139473 0.077 Uiso 1 1 calc R U . . .
C24 C 0.8536(4) 0.8164(2) 0.8940(4) 0.0708(12) Uani 1 1 d . . . . .
H24 H 0.891100 0.848705 0.852384 0.085 Uiso 1 1 calc R U . . .
C25 C 0.7797(4) 0.4215(2) 0.3080(3) 0.0648(11) Uani 1 1 d . . . . .
H25A H 0.718659 0.402097 0.249236 0.078 Uiso 1 1 calc R U . . .
H25B H 0.818951 0.374392 0.345420 0.078 Uiso 1 1 calc R U . . .
C26 C 0.8689(4) 0.4716(3) 0.2665(3) 0.0755(12) Uani 1 1 d . . . . .
H26A H 0.927579 0.492438 0.326113 0.091 Uiso 1 1 calc R U . . .
H26B H 0.828352 0.518018 0.228473 0.091 Uiso 1 1 calc R U . . .
C23 C 0.8920(4) 0.8234(3) 1.0034(4) 0.0741(13) Uani 1 1 d . . . . .
H23 H 0.952868 0.859165 1.032707 0.089 Uiso 1 1 calc R U . . .
C29 C 0.7803(4) 0.4476(3) 0.0341(4) 0.0794(13) Uani 1 1 d . . . . .
H29A H 0.829955 0.488653 0.011663 0.095 Uiso 1 1 calc R U . . .
H29B H 0.728710 0.474724 0.073005 0.095 Uiso 1 1 calc R U . . .
C30 C 0.7066(4) 0.4062(3) -0.0607(3) 0.0836(14) Uani 1 1 d . . . . .
H30A H 0.653607 0.367793 -0.037809 0.100 Uiso 1 1 calc R U . . .
H30B H 0.658155 0.446564 -0.105073 0.100 Uiso 1 1 calc R U . . .
C27 C 0.9330(4) 0.4258(3) 0.1939(4) 0.0916(16) Uani 1 1 d . . . . .
H27A H 0.986190 0.463242 0.169502 0.110 Uiso 1 1 calc R U . . .
H27B H 0.981243 0.383325 0.234279 0.110 Uiso 1 1 calc R U . . .
C33 C 0.9246(5) 0.3449(4) 0.0402(4) 0.128(2) Uani 1 1 d . . . . .
H33A H 0.971149 0.303081 0.083399 0.153 Uiso 1 1 calc R U . . .
H33B H 0.978921 0.382195 0.017100 0.153 Uiso 1 1 calc R U . . .
C32 C 0.8432(6) 0.3059(4) -0.0557(5) 0.140(3) Uani 1 1 d . . . . .
H32A H 0.890738 0.276515 -0.096374 0.168 Uiso 1 1 calc R U . . .
H32B H 0.791184 0.267002 -0.032245 0.168 Uiso 1 1 calc R U . . .
O1 O 0.8981(14) 0.3082(14) -0.2862(12) 0.314(12) Uani 0.5 1 d . . P . .


_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
O14 C5 1.365(4) . ?
O14 C17 1.404(4) . ?
O35 C1 1.226(4) . ?
O34 C9 1.225(4) . ?
N10 C1 1.398(4) . ?
N10 C9 1.404(4) . ?
N10 C25 1.469(4) . ?
N15 C16 1.367(4) . ?
N15 C24 1.316(5) . ?
C4 C3 1.415(4) . ?
C4 C5 1.430(4) . ?
C4 C13 1.404(4) . ?
C3 C2 1.420(4) . ?
C3 C8 1.408(4) . ?
N28 C29 1.453(5) . ?
N28 C27 1.456(5) . ?
N28 C33 1.453(5) . ?
C16 C17 1.408(5) . ?
C16 C21 1.421(4) . ?
C5 C6 1.363(4) . ?
C2 C1 1.469(4) . ?
C2 C11 1.379(4) . ?
C17 C18 1.355(5) . ?
C8 C7 1.380(4) . ?
C8 C9 1.467(5) . ?
C21 C20 1.413(5) . ?
C21 C22 1.400(5) . ?
O31 C30 1.390(5) . ?
O31 C32 1.406(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.393(5) . ?
C13 H13 0.9300 . ?
C13 C12 1.366(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.390(4) . ?
C20 H20 0.9300 . ?
C20 C19 1.349(5) . ?
C7 H7 0.9300 . ?
C18 H18 0.9300 . ?
C18 C19 1.413(5) . ?
C12 H12 0.9300 . ?
C19 H19 0.9300 . ?
C22 H22 0.9300 . ?
C22 C23 1.354(6) . ?
C24 H24 0.9300 . ?
C24 C23 1.395(6) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.508(6) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.520(5) . ?
C23 H23 0.9300 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.495(6) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C32 1.525(7) . ?
C32 H32A 0.9700 . ?
C32 H32B 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
C5 O14 C17 118.2(3) . . ?
C1 N10 C9 124.1(3) . . ?
C1 N10 C25 117.7(3) . . ?
C9 N10 C25 118.2(3) . . ?
C24 N15 C16 116.4(4) . . ?
C3 C4 C5 117.2(3) . . ?
C13 C4 C3 119.0(3) . . ?
C13 C4 C5 123.7(3) . . ?
C4 C3 C2 118.8(3) . . ?
C8 C3 C4 120.5(3) . . ?
C8 C3 C2 120.7(3) . . ?
C29 N28 C27 113.4(4) . . ?
C29 N28 C33 108.5(4) . . ?
C33 N28 C27 109.7(3) . . ?
N15 C16 C17 119.9(3) . . ?
N15 C16 C21 122.5(3) . . ?
C17 C16 C21 117.6(3) . . ?
O14 C5 C4 114.0(3) . . ?
C6 C5 O14 124.5(3) . . ?
C6 C5 C4 121.5(3) . . ?
C3 C2 C1 119.4(3) . . ?
C11 C2 C3 120.2(3) . . ?
C11 C2 C1 120.4(3) . . ?
O14 C17 C16 119.5(3) . . ?
C18 C17 O14 118.1(3) . . ?
C18 C17 C16 122.3(3) . . ?
C3 C8 C9 120.6(3) . . ?
C7 C8 C3 119.7(3) . . ?
C7 C8 C9 119.7(3) . . ?
C20 C21 C16 119.2(3) . . ?
C22 C21 C16 117.7(3) . . ?
C22 C21 C20 123.1(3) . . ?
O35 C1 N10 119.5(3) . . ?
O35 C1 C2 122.4(3) . . ?
N10 C1 C2 118.1(3) . . ?
C30 O31 C32 108.6(4) . . ?
C2 C11 H11 119.7 . . ?
C2 C11 C12 120.5(3) . . ?
C12 C11 H11 119.7 . . ?
C4 C13 H13 119.4 . . ?
C12 C13 C4 121.2(3) . . ?
C12 C13 H13 119.4 . . ?
C5 C6 H6 119.9 . . ?
C5 C6 C7 120.2(3) . . ?
C7 C6 H6 119.9 . . ?
C21 C20 H20 119.5 . . ?
C19 C20 C21 120.9(3) . . ?
C19 C20 H20 119.5 . . ?
C8 C7 C6 120.9(3) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
O34 C9 N10 119.9(3) . . ?
O34 C9 C8 123.0(3) . . ?
N10 C9 C8 117.2(3) . . ?
C17 C18 H18 120.3 . . ?
C17 C18 C19 119.4(3) . . ?
C19 C18 H18 120.3 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.3(3) . . ?
C13 C12 H12 119.9 . . ?
C20 C19 C18 120.6(3) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C21 C22 H22 120.3 . . ?
C23 C22 C21 119.4(4) . . ?
C23 C22 H22 120.3 . . ?
N15 C24 H24 117.5 . . ?
N15 C24 C23 125.0(4) . . ?
C23 C24 H24 117.5 . . ?
N10 C25 H25A 109.4 . . ?
N10 C25 H25B 109.4 . . ?
N10 C25 C26 111.2(3) . . ?
H25A C25 H25B 108.0 . . ?
C26 C25 H25A 109.4 . . ?
C26 C25 H25B 109.4 . . ?
C25 C26 H26A 108.6 . . ?
C25 C26 H26B 108.6 . . ?
C25 C26 C27 114.7(4) . . ?
H26A C26 H26B 107.6 . . ?
C27 C26 H26A 108.6 . . ?
C27 C26 H26B 108.6 . . ?
C22 C23 C24 119.0(4) . . ?
C22 C23 H23 120.5 . . ?
C24 C23 H23 120.5 . . ?
N28 C29 H29A 109.5 . . ?
N28 C29 H29B 109.5 . . ?
N28 C29 C30 110.5(4) . . ?
H29A C29 H29B 108.1 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
O31 C30 C29 113.1(4) . . ?
O31 C30 H30A 109.0 . . ?
O31 C30 H30B 109.0 . . ?
C29 C30 H30A 109.0 . . ?
C29 C30 H30B 109.0 . . ?
H30A C30 H30B 107.8 . . ?
N28 C27 C26 114.3(4) . . ?
N28 C27 H27A 108.7 . . ?
N28 C27 H27B 108.7 . . ?
C26 C27 H27A 108.7 . . ?
C26 C27 H27B 108.7 . . ?
H27A C27 H27B 107.6 . . ?
N28 C33 H33A 109.6 . . ?
N28 C33 H33B 109.6 . . ?
N28 C33 C32 110.1(4) . . ?
H33A C33 H33B 108.2 . . ?
C32 C33 H33A 109.6 . . ?
C32 C33 H33B 109.6 . . ?
O31 C32 C33 111.2(5) . . ?
O31 C32 H32A 109.4 . . ?
O31 C32 H32B 109.4 . . ?
C33 C32 H32A 109.4 . . ?
C33 C32 H32B 109.4 . . ?
H32A C32 H32B 108.0 . . ?

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
O14 C5 C6 C7 -179.9(3) . . . . ?
O14 C17 C18 C19 -175.6(3) . . . . ?
N10 C25 C26 C27 178.4(4) . . . . ?
N15 C16 C17 O14 -5.2(5) . . . . ?
N15 C16 C17 C18 178.9(3) . . . . ?
N15 C16 C21 C20 -179.5(3) . . . . ?
N15 C16 C21 C22 1.8(5) . . . . ?
N15 C24 C23 C22 0.0(6) . . . . ?
C4 C3 C2 C1 179.0(3) . . . . ?
C4 C3 C2 C11 -0.4(4) . . . . ?
C4 C3 C8 C7 0.7(4) . . . . ?
C4 C3 C8 C9 -178.2(3) . . . . ?
C4 C5 C6 C7 0.3(5) . . . . ?
C4 C13 C12 C11 -0.5(5) . . . . ?
C3 C4 C5 O14 179.3(3) . . . . ?
C3 C4 C5 C6 -0.9(4) . . . . ?
C3 C4 C13 C12 -0.7(5) . . . . ?
C3 C2 C1 O35 -179.9(3) . . . . ?
C3 C2 C1 N10 -0.8(4) . . . . ?
C3 C2 C11 C12 -0.8(5) . . . . ?
C3 C8 C7 C6 -1.4(5) . . . . ?
C3 C8 C9 O34 178.8(3) . . . . ?
C3 C8 C9 N10 -0.8(5) . . . . ?
N28 C29 C30 O31 -58.4(6) . . . . ?
N28 C33 C32 O31 59.3(8) . . . . ?
C16 N15 C24 C23 0.7(5) . . . . ?
C16 C17 C18 C19 0.4(5) . . . . ?
C16 C21 C20 C19 0.8(5) . . . . ?
C16 C21 C22 C23 -1.1(5) . . . . ?
C5 O14 C17 C16 90.2(4) . . . . ?
C5 O14 C17 C18 -93.7(4) . . . . ?
C5 C4 C3 C2 -178.5(3) . . . . ?
C5 C4 C3 C8 0.4(4) . . . . ?
C5 C4 C13 C12 178.9(3) . . . . ?
C5 C6 C7 C8 0.9(5) . . . . ?
C2 C3 C8 C7 179.6(3) . . . . ?
C2 C3 C8 C9 0.7(4) . . . . ?
C2 C11 C12 C13 1.3(5) . . . . ?
C17 O14 C5 C4 177.4(3) . . . . ?
C17 O14 C5 C6 -2.4(5) . . . . ?
C17 C16 C21 C20 0.1(4) . . . . ?
C17 C16 C21 C22 -178.6(3) . . . . ?
C17 C18 C19 C20 0.6(5) . . . . ?
C8 C3 C2 C1 0.2(4) . . . . ?
C8 C3 C2 C11 -179.3(3) . . . . ?
C21 C16 C17 O14 175.2(3) . . . . ?
C21 C16 C17 C18 -0.8(5) . . . . ?
C21 C20 C19 C18 -1.2(5) . . . . ?
C21 C22 C23 C24 0.2(6) . . . . ?
C1 N10 C9 O34 -179.5(3) . . . . ?
C1 N10 C9 C8 0.1(5) . . . . ?
C1 N10 C25 C26 83.8(4) . . . . ?
C1 C2 C11 C12 179.7(3) . . . . ?
C11 C2 C1 O35 -0.4(5) . . . . ?
C11 C2 C1 N10 178.6(3) . . . . ?
C13 C4 C3 C2 1.2(4) . . . . ?
C13 C4 C3 C8 -180.0(3) . . . . ?
C13 C4 C5 O14 -0.4(4) . . . . ?
C13 C4 C5 C6 179.5(3) . . . . ?
C20 C21 C22 C23 -179.7(3) . . . . ?
C7 C8 C9 O34 -0.1(5) . . . . ?
C7 C8 C9 N10 -179.7(3) . . . . ?
C9 N10 C1 O35 179.7(3) . . . . ?
C9 N10 C1 C2 0.7(5) . . . . ?
C9 N10 C25 C26 -93.4(4) . . . . ?
C9 C8 C7 C6 177.5(3) . . . . ?
C22 C21 C20 C19 179.5(3) . . . . ?
C24 N15 C16 C17 178.8(3) . . . . ?
C24 N15 C16 C21 -1.6(5) . . . . ?
C25 N10 C1 O35 2.7(5) . . . . ?
C25 N10 C1 C2 -176.4(3) . . . . ?
C25 N10 C9 O34 -2.5(5) . . . . ?
C25 N10 C9 C8 177.2(3) . . . . ?
C25 C26 C27 N28 56.5(6) . . . . ?
C29 N28 C27 C26 60.1(6) . . . . ?
C29 N28 C33 C32 -55.7(7) . . . . ?
C30 O31 C32 C33 -59.2(7) . . . . ?
C27 N28 C29 C30 177.2(4) . . . . ?
C27 N28 C33 C32 179.8(5) . . . . ?
C33 N28 C29 C30 55.0(5) . . . . ?
C33 N28 C27 C26 -178.4(5) . . . . ?
C32 O31 C30 C29 59.3(6) . . . . ?

_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 2.594
_oxdiff_exptl_absorpt_empirical_full_min 0.442

