# Electronic Supplementary Material (ESI) for Nanoscale Advances.
# 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_ev2030-2
_database_code_depnum_ccdc_archive 'CCDC 2041832'
loop_
_audit_author_name
_audit_author_address
'Luc Van Meervelt'
;KU Leuven
Belgium
;
_audit_update_record             
;
2020-11-01 deposited with the CCDC.	2021-01-11 downloaded from the CCDC.
;
_audit_creation_date             2018-11-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H23 N O2, C H Cl3'
_chemical_formula_sum            'C27 H24 Cl3 N O2'
_chemical_formula_weight         500.82
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C26 H23 N1 O2'
_chemical_oxdiff_usercomment     SLL-4
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'
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'

_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           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   27.341(2)
_cell_length_b                   6.0723(2)
_cell_length_c                   31.6111(16)
_cell_angle_alpha                90
_cell_angle_beta                 107.460(7)
_cell_angle_gamma                90
_cell_volume                     5006.4(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    1805
_cell_measurement_temperature    294
_cell_measurement_theta_max      21.0480
_cell_measurement_theta_min      2.6790
_shelx_estimated_absorpt_T_max   0.981
_shelx_estimated_absorpt_T_min   0.859
_exptl_absorpt_coefficient_mu    0.391
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40830
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
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    1.329
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0927
_diffrn_reflns_av_unetI/netI     0.1193
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            12531
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         2.685
_diffrn_ambient_temperature      294
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9631
_diffrn_detector_type            Eos
_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    -61.00  56.00   1.00   75.00    --  -17.15  19.00-180.00  117
  2  ω    -39.00  52.00   1.00   75.00    --  -17.15  57.00-120.00   91
  3  ω     35.00  95.00   1.00   75.00    --   18.79 178.00   0.00   60
;
_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      0.0015976000
_diffrn_orient_matrix_UB_12      -0.0545307000
_diffrn_orient_matrix_UB_13      -0.0193859000
_diffrn_orient_matrix_UB_21      0.0219460000
_diffrn_orient_matrix_UB_22      0.0633333000
_diffrn_orient_matrix_UB_23      0.0004483000
_diffrn_orient_matrix_UB_31      0.0159754000
_diffrn_orient_matrix_UB_32      -0.0815983000
_diffrn_orient_matrix_UB_33      0.0133147000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2350
_reflns_number_total             5119
_reflns_odcompleteness_completeness 99.84
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.197
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         5119
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1515
_refine_ls_R_factor_gt           0.0625
_refine_ls_restrained_S_all      0.967
_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)+(0.0375P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1115
_refine_ls_wR_factor_ref         0.1503
_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 Ternary CH refined with riding coordinates:
 C30(H30)
2.b Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C7(H7), C12(H12), C13(H13), C14(H14), C15(H15), C25(H25),
 C26(H26), C27(H27), C28(H28), C29(H29)
2.d Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C)
;
_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
N1 N 0.50431(10) 0.3866(4) 0.38733(9) 0.0423(7) Uani 1 1 d . . . . .
C2 C 0.49013(14) 0.5538(5) 0.35630(12) 0.0437(9) Uani 1 1 d . . . . .
C3 C 0.52952(13) 0.6090(5) 0.33581(11) 0.0393(8) Uani 1 1 d . . . . .
C4 C 0.51816(14) 0.7588(6) 0.30107(13) 0.0517(10) Uani 1 1 d . . . . .
H4 H 0.486734 0.831174 0.292943 0.062 Uiso 1 1 calc R . . . .
C5 C 0.55299(15) 0.8008(6) 0.27869(12) 0.0531(10) Uani 1 1 d . . . . .
H5 H 0.544616 0.902053 0.255557 0.064 Uiso 1 1 calc R . . . .
C6 C 0.60109(14) 0.6955(5) 0.28960(11) 0.0431(9) Uani 1 1 d . . . . .
C7 C 0.61211(13) 0.5517(5) 0.32491(11) 0.0407(9) Uani 1 1 d . . . . .
H7 H 0.643919 0.482437 0.333363 0.049 Uiso 1 1 calc R . . . .
C8 C 0.57742(12) 0.5049(5) 0.34876(10) 0.0364(8) Uani 1 1 d . . . . .
C9 C 0.58954(12) 0.3496(5) 0.38487(10) 0.0364(8) Uani 1 1 d . . . . .
C10 C 0.55286(13) 0.2891(5) 0.40390(11) 0.0376(8) Uani 1 1 d . . . . .
C11 C 0.55540(13) 0.1107(5) 0.43644(10) 0.0392(8) Uani 1 1 d . . . . .
C12 C 0.60131(14) 0.0398(6) 0.46728(11) 0.0509(10) Uani 1 1 d . . . . .
H12 H 0.631568 0.117250 0.470550 0.061 Uiso 1 1 calc R . . . .
C13 C 0.60130(15) -0.1449(6) 0.49264(12) 0.0592(11) Uani 1 1 d . . . . .
H13 H 0.631815 -0.191998 0.512789 0.071 Uiso 1 1 calc R . . . .
C14 C 0.55691(16) -0.2604(6) 0.48864(13) 0.0608(11) Uani 1 1 d . . . . .
H14 H 0.557639 -0.388649 0.504905 0.073 Uiso 1 1 calc R . . . .
C15 C 0.51150(15) -0.1848(6) 0.46041(13) 0.0556(11) Uani 1 1 d . . . . .
H15 H 0.481138 -0.258567 0.458626 0.067 Uiso 1 1 calc R . . . .
C16 C 0.51046(13) -0.0003(6) 0.43465(11) 0.0433(9) Uani 1 1 d . . . . .
C17 C 0.46148(13) 0.0933(6) 0.40539(13) 0.0544(10) Uani 1 1 d . . . . .
H17A H 0.455210 0.041057 0.375237 0.065 Uiso 1 1 calc R . . . .
H17B H 0.433004 0.048471 0.415764 0.065 Uiso 1 1 calc R . . . .
O18 O 0.46639(9) 0.3292(4) 0.40688(8) 0.0530(7) Uani 1 1 d . . . . .
O19 O 0.44745(9) 0.6396(4) 0.34762(8) 0.0564(7) Uani 1 1 d . . . . .
C20 C 0.63753(15) 0.7430(6) 0.26239(13) 0.0541(10) Uani 1 1 d . . . . .
C21 C 0.61234(16) 0.6610(7) 0.21499(12) 0.0726(13) Uani 1 1 d . . . . .
H21A H 0.607207 0.504715 0.215379 0.109 Uiso 1 1 calc GR . . . .
H21B H 0.634168 0.694057 0.197043 0.109 Uiso 1 1 calc GR . . . .
H21C H 0.579868 0.732893 0.202866 0.109 Uiso 1 1 calc GR . . . .
C22 C 0.64727(17) 0.9922(6) 0.26180(14) 0.0794(14) Uani 1 1 d . . . . .
H22A H 0.615330 1.067199 0.249027 0.119 Uiso 1 1 calc GR . . . .
H22B H 0.669943 1.021488 0.244442 0.119 Uiso 1 1 calc GR . . . .
H22C H 0.662602 1.043360 0.291579 0.119 Uiso 1 1 calc GR . . . .
C23 C 0.68904(15) 0.6242(7) 0.28078(14) 0.0776(13) Uani 1 1 d . . . . .
H23A H 0.705449 0.672747 0.310573 0.116 Uiso 1 1 calc GR . . . .
H23B H 0.710587 0.657279 0.262585 0.116 Uiso 1 1 calc GR . . . .
H23C H 0.683340 0.468176 0.280703 0.116 Uiso 1 1 calc GR . . . .
C24 C 0.64230(13) 0.2558(5) 0.39990(11) 0.0375(8) Uani 1 1 d . . . . .
C25 C 0.68269(14) 0.3782(6) 0.42666(11) 0.0531(10) Uani 1 1 d . . . . .
H25 H 0.676812 0.519001 0.435650 0.064 Uiso 1 1 calc R . . . .
C26 C 0.73202(15) 0.2903(8) 0.44007(14) 0.0710(13) Uani 1 1 d . . . . .
H26 H 0.759033 0.372970 0.457864 0.085 Uiso 1 1 calc R . . . .
C27 C 0.74090(17) 0.0826(8) 0.42717(16) 0.0749(14) Uani 1 1 d . . . . .
H27 H 0.773842 0.024036 0.436359 0.090 Uiso 1 1 calc R . . . .
C28 C 0.70115(16) -0.0389(7) 0.40068(14) 0.0666(12) Uani 1 1 d . . . . .
H28 H 0.707154 -0.180134 0.392011 0.080 Uiso 1 1 calc R . . . .
C29 C 0.65255(14) 0.0474(6) 0.38692(12) 0.0495(10) Uani 1 1 d . . . . .
H29 H 0.626011 -0.035609 0.368551 0.059 Uiso 1 1 calc R . . . .
C30 C 0.34945(14) 0.5715(6) 0.37717(13) 0.0578(11) Uani 1 1 d . . . . .
H30 H 0.380330 0.557236 0.367741 0.069 Uiso 1 1 calc R . . . .
Cl31 Cl 0.30519(5) 0.73630(19) 0.33880(4) 0.0914(4) Uani 1 1 d . . . . .
Cl32 Cl 0.36641(4) 0.69430(18) 0.42987(4) 0.0744(4) Uani 1 1 d . . . . .
Cl33 Cl 0.32408(5) 0.30936(17) 0.37933(4) 0.0849(4) 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
N1 C2 1.384(4) . ?
N1 C10 1.403(4) . ?
N1 O18 1.401(3) . ?
C2 C3 1.453(5) . ?
C2 O19 1.232(4) . ?
C3 C4 1.388(4) . ?
C3 C8 1.400(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.370(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.409(5) . ?
C6 C7 1.378(4) . ?
C6 C20 1.526(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.406(4) . ?
C8 C9 1.440(4) . ?
C9 C10 1.365(4) . ?
C9 C24 1.490(4) . ?
C10 C11 1.481(4) . ?
C11 C12 1.406(4) . ?
C11 C16 1.388(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.379(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.374(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.373(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.380(5) . ?
C16 C17 1.493(4) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 O18 1.438(4) . ?
C20 C21 1.532(5) . ?
C20 C22 1.537(5) . ?
C20 C23 1.533(5) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.388(4) . ?
C24 C29 1.385(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.393(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.369(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.371(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.372(5) . ?
C29 H29 0.9300 . ?
C30 H30 0.9800 . ?
C30 Cl31 1.748(4) . ?
C30 Cl32 1.756(4) . ?
C30 Cl33 1.746(4) . ?

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 N1 C10 127.3(3) . . ?
C2 N1 O18 114.1(3) . . ?
O18 N1 C10 118.2(3) . . ?
N1 C2 C3 113.4(3) . . ?
O19 C2 N1 120.9(4) . . ?
O19 C2 C3 125.6(3) . . ?
C4 C3 C2 119.0(3) . . ?
C4 C3 C8 119.7(3) . . ?
C8 C3 C2 121.3(3) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.4(3) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 118.9 . . ?
C4 C5 C6 122.1(3) . . ?
C6 C5 H5 118.9 . . ?
C5 C6 C20 119.7(3) . . ?
C7 C6 C5 116.6(3) . . ?
C7 C6 C20 123.7(3) . . ?
C6 C7 H7 118.5 . . ?
C6 C7 C8 122.9(3) . . ?
C8 C7 H7 118.5 . . ?
C3 C8 C7 118.3(3) . . ?
C3 C8 C9 120.0(3) . . ?
C7 C8 C9 121.7(3) . . ?
C8 C9 C24 118.3(3) . . ?
C10 C9 C8 120.0(3) . . ?
C10 C9 C24 121.7(3) . . ?
N1 C10 C11 114.2(3) . . ?
C9 C10 N1 117.4(3) . . ?
C9 C10 C11 128.0(3) . . ?
C12 C11 C10 123.5(3) . . ?
C16 C11 C10 118.1(3) . . ?
C16 C11 C12 118.4(3) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.7(3) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 121.1(4) . . ?
C14 C13 H13 119.5 . . ?
C13 C14 H14 120.3 . . ?
C15 C14 C13 119.4(4) . . ?
C15 C14 H14 120.3 . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.6(4) . . ?
C16 C15 H15 119.7 . . ?
C11 C16 C17 117.3(3) . . ?
C15 C16 C11 120.6(3) . . ?
C15 C16 C17 122.0(3) . . ?
C16 C17 H17A 110.2 . . ?
C16 C17 H17B 110.2 . . ?
H17A C17 H17B 108.5 . . ?
O18 C17 C16 107.5(3) . . ?
O18 C17 H17A 110.2 . . ?
O18 C17 H17B 110.2 . . ?
N1 O18 C17 107.9(3) . . ?
C6 C20 C21 108.2(3) . . ?
C6 C20 C22 109.7(3) . . ?
C6 C20 C23 112.2(3) . . ?
C21 C20 C22 109.7(3) . . ?
C21 C20 C23 108.1(3) . . ?
C23 C20 C22 109.0(3) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C9 120.4(3) . . ?
C29 C24 C9 121.2(3) . . ?
C29 C24 C25 118.4(3) . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 120.0(4) . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.3(4) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 120.1 . . ?
C26 C27 C28 119.9(4) . . ?
C28 C27 H27 120.1 . . ?
C27 C28 H28 119.9 . . ?
C27 C28 C29 120.2(4) . . ?
C29 C28 H28 119.9 . . ?
C24 C29 H29 119.4 . . ?
C28 C29 C24 121.2(3) . . ?
C28 C29 H29 119.4 . . ?
Cl31 C30 H30 108.7 . . ?
Cl31 C30 Cl32 110.3(2) . . ?
Cl32 C30 H30 108.7 . . ?
Cl33 C30 H30 108.7 . . ?
Cl33 C30 Cl31 110.4(2) . . ?
Cl33 C30 Cl32 110.2(2) . . ?

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
N1 C2 C3 C4 173.8(3) . . . . ?
N1 C2 C3 C8 -2.6(4) . . . . ?
N1 C10 C11 C12 -158.8(3) . . . . ?
N1 C10 C11 C16 24.9(4) . . . . ?
C2 N1 C10 C9 -6.4(5) . . . . ?
C2 N1 C10 C11 -179.0(3) . . . . ?
C2 N1 O18 C17 131.7(3) . . . . ?
C2 C3 C4 C5 -174.7(3) . . . . ?
C2 C3 C8 C7 174.4(3) . . . . ?
C2 C3 C8 C9 -3.9(5) . . . . ?
C3 C4 C5 C6 0.1(6) . . . . ?
C3 C8 C9 C10 5.8(5) . . . . ?
C3 C8 C9 C24 -175.3(3) . . . . ?
C4 C3 C8 C7 -1.9(5) . . . . ?
C4 C3 C8 C9 179.8(3) . . . . ?
C4 C5 C6 C7 -1.8(5) . . . . ?
C4 C5 C6 C20 177.8(3) . . . . ?
C5 C6 C7 C8 1.6(5) . . . . ?
C5 C6 C20 C21 -64.2(4) . . . . ?
C5 C6 C20 C22 55.4(4) . . . . ?
C5 C6 C20 C23 176.7(3) . . . . ?
C6 C7 C8 C3 0.2(5) . . . . ?
C6 C7 C8 C9 178.5(3) . . . . ?
C7 C6 C20 C21 115.3(4) . . . . ?
C7 C6 C20 C22 -125.1(4) . . . . ?
C7 C6 C20 C23 -3.8(5) . . . . ?
C7 C8 C9 C10 -172.4(3) . . . . ?
C7 C8 C9 C24 6.5(5) . . . . ?
C8 C3 C4 C5 1.8(5) . . . . ?
C8 C9 C10 N1 -1.1(5) . . . . ?
C8 C9 C10 C11 170.4(3) . . . . ?
C8 C9 C24 C25 78.2(4) . . . . ?
C8 C9 C24 C29 -100.5(4) . . . . ?
C9 C10 C11 C12 29.5(5) . . . . ?
C9 C10 C11 C16 -146.7(4) . . . . ?
C9 C24 C25 C26 -179.1(4) . . . . ?
C9 C24 C29 C28 179.9(3) . . . . ?
C10 N1 C2 C3 8.1(5) . . . . ?
C10 N1 C2 O19 -173.0(3) . . . . ?
C10 N1 O18 C17 -54.7(3) . . . . ?
C10 C9 C24 C25 -103.0(4) . . . . ?
C10 C9 C24 C29 78.4(4) . . . . ?
C10 C11 C12 C13 -172.0(3) . . . . ?
C10 C11 C16 C15 172.1(3) . . . . ?
C10 C11 C16 C17 -10.3(5) . . . . ?
C11 C12 C13 C14 -0.6(6) . . . . ?
C11 C16 C17 O18 -34.7(4) . . . . ?
C12 C11 C16 C15 -4.4(5) . . . . ?
C12 C11 C16 C17 173.2(3) . . . . ?
C12 C13 C14 C15 -3.0(6) . . . . ?
C13 C14 C15 C16 3.0(6) . . . . ?
C14 C15 C16 C11 0.8(6) . . . . ?
C14 C15 C16 C17 -176.7(4) . . . . ?
C15 C16 C17 O18 142.8(3) . . . . ?
C16 C11 C12 C13 4.3(5) . . . . ?
C16 C17 O18 N1 65.9(3) . . . . ?
O18 N1 C2 C3 -179.0(3) . . . . ?
O18 N1 C2 O19 -0.1(4) . . . . ?
O18 N1 C10 C9 -179.0(3) . . . . ?
O18 N1 C10 C11 8.4(4) . . . . ?
O19 C2 C3 C4 -5.1(5) . . . . ?
O19 C2 C3 C8 178.5(3) . . . . ?
C20 C6 C7 C8 -178.0(3) . . . . ?
C24 C9 C10 N1 -179.9(3) . . . . ?
C24 C9 C10 C11 -8.5(5) . . . . ?
C24 C25 C26 C27 -0.4(6) . . . . ?
C25 C24 C29 C28 1.2(5) . . . . ?
C25 C26 C27 C28 0.5(7) . . . . ?
C26 C27 C28 C29 0.3(7) . . . . ?
C27 C28 C29 C24 -1.1(6) . . . . ?
C29 C24 C25 C26 -0.4(5) . . . . ?

_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 3.985
_oxdiff_exptl_absorpt_empirical_full_min 0.239
