# Electronic Supplementary Material (ESI) for Chemical Science.
# 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. 
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data_pca21_a
_database_code_depnum_ccdc_archive 'CCDC 2088099'
loop_
_audit_author_name
_audit_author_address
'Georgina Rosair'
;Heriot Watt University
United Kingdom
;
_audit_update_record             
;
2021-06-04 deposited with the CCDC.	2021-09-15 downloaded from the CCDC.
;
_audit_creation_date             2020-07-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H29 Cl N4 O'
_chemical_formula_sum            'C31 H29 Cl N4 O'
_chemical_formula_weight         509.03
_chemical_absolute_configuration ?
_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'
Cl Cl 0.3639 0.7018 '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           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   17.7597(7)
_cell_length_b                   14.3832(5)
_cell_length_c                   10.4096(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2659.04(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9939
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      74.578
_cell_measurement_theta_min      3.072
_shelx_estimated_absorpt_T_max   0.915
_shelx_estimated_absorpt_T_min   0.612
_exptl_absorpt_coefficient_mu    1.511
_exptl_absorpt_correction_T_max  0.7534
_exptl_absorpt_correction_T_min  0.5897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1375 before and 0.1019 after correction.
The Ratio of minimum to maximum transmission is 0.7827.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0802
_diffrn_reflns_av_unetI/netI     0.0492
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            37580
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.603
_diffrn_reflns_theta_min         3.072
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.882
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.990
_reflns_number_gt                5262
_reflns_number_total             5421
_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       'SAINT V8.40A (Bruker, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2016)'
_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  (Sheldrick, 2015)'
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.079
_refine_ls_abs_structure_details 
;
 Flack x determined using 2214 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.039(16)
_refine_ls_extinction_coef       0.0011(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.195
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         5421
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0735
_refine_ls_restrained_S_all      1.195
_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)+8.6951P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1876
_refine_ls_wR_factor_ref         0.1885
_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, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C15(H15)
2.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B)
2.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C18(H18), C20(H20),
 C21(H21), C22(H22), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C31(H31),
  C32(H32), C33(H33), C34(H34), C35(H35)
2.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C)
2.e Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_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
Cl1 Cl 0.30815(14) 0.85324(14) 0.9075(2) 0.0507(6) Uani 1 1 d . . . . .
O1 O 0.3770(3) 0.7107(3) 0.2404(4) 0.0260(10) Uani 1 1 d . . . . .
H1 H 0.374002 0.761798 0.279202 0.039 Uiso 1 1 calc R U . . .
N1 N 0.4879(3) 0.8793(4) 0.5810(6) 0.0255(12) Uani 1 1 d . . . . .
N2 N 0.4421(3) 0.9128(4) 0.4926(6) 0.0276(12) Uani 1 1 d . . . . .
N3 N 0.4128(3) 0.8393(4) 0.4335(6) 0.0294(13) Uani 1 1 d . . . . .
C4 C 0.4437(4) 0.7632(4) 0.4878(7) 0.0237(13) Uani 1 1 d . . . . .
N5 N 0.4911(3) 0.7857(4) 0.5811(6) 0.0252(12) Uani 1 1 d . . . . .
C6 C 0.5359(4) 0.9380(4) 0.6657(6) 0.0241(13) Uani 1 1 d . . . . .
C7 C 0.5286(5) 0.8949(5) 0.7996(6) 0.0342(17) Uani 1 1 d . . . . .
H7A H 0.475362 0.892669 0.824212 0.051 Uiso 1 1 calc R U . . .
H7B H 0.556493 0.932725 0.861798 0.051 Uiso 1 1 calc R U . . .
H7C H 0.549229 0.831710 0.798552 0.051 Uiso 1 1 calc R U . . .
C8 C 0.5026(4) 1.0365(5) 0.6644(7) 0.0318(16) Uani 1 1 d . . . . .
H8A H 0.504266 1.061339 0.576735 0.048 Uiso 1 1 calc R U . . .
H8B H 0.532047 1.076720 0.721430 0.048 Uiso 1 1 calc R U . . .
H8C H 0.450285 1.034351 0.694050 0.048 Uiso 1 1 calc R U . . .
C9 C 0.6158(4) 0.9374(4) 0.6150(6) 0.0256(14) Uani 1 1 d . . . . .
C10 C 0.6709(4) 0.9837(5) 0.6866(7) 0.0320(16) Uani 1 1 d . . . . .
H10 H 0.657577 1.014207 0.764297 0.038 Uiso 1 1 calc R U . . .
C11 C 0.7448(5) 0.9850(5) 0.6445(7) 0.0361(17) Uani 1 1 d . . . . .
H11 H 0.781901 1.016087 0.694148 0.043 Uiso 1 1 calc R U . . .
C12 C 0.7654(4) 0.9418(6) 0.5311(8) 0.0359(17) Uani 1 1 d . . . . .
H12 H 0.816230 0.943919 0.502627 0.043 Uiso 1 1 calc R U . . .
C13 C 0.7119(4) 0.8956(5) 0.4598(6) 0.0297(15) Uani 1 1 d . . . . .
H13 H 0.725718 0.865253 0.382196 0.036 Uiso 1 1 calc R U . . .
C14 C 0.6373(4) 0.8935(5) 0.5019(7) 0.0296(15) Uani 1 1 d . . . . .
H14 H 0.600633 0.861490 0.452367 0.036 Uiso 1 1 calc R U . . .
C15 C 0.4232(4) 0.6657(4) 0.4519(7) 0.0241(14) Uani 1 1 d . . . . .
H15 H 0.459049 0.622122 0.495132 0.029 Uiso 1 1 calc R U . . .
C16 C 0.3428(4) 0.6450(5) 0.5007(7) 0.0299(15) Uani 1 1 d . . . . .
H16A H 0.307065 0.689575 0.461558 0.036 Uiso 1 1 calc R U . . .
H16B H 0.327883 0.581553 0.474121 0.036 Uiso 1 1 calc R U . . .
C17 C 0.3390(4) 0.6527(5) 0.6449(7) 0.0288(14) Uani 1 1 d . . . . .
C18 C 0.3235(4) 0.7383(5) 0.7025(8) 0.0322(16) Uani 1 1 d . . . . .
H18 H 0.311002 0.790756 0.651282 0.039 Uiso 1 1 calc R U . . .
C19 C 0.3266(4) 0.7460(5) 0.8361(8) 0.0325(16) Uani 1 1 d . . . . .
C20 C 0.3421(4) 0.6714(5) 0.9137(8) 0.0323(16) Uani 1 1 d . . . . .
H20 H 0.344060 0.678105 1.004469 0.039 Uiso 1 1 calc R U . . .
C21 C 0.3550(4) 0.5852(5) 0.8555(8) 0.0333(17) Uani 1 1 d . . . . .
H21 H 0.364369 0.532058 0.907260 0.040 Uiso 1 1 calc R U . . .
C22 C 0.3541(4) 0.5766(5) 0.7223(8) 0.0311(16) Uani 1 1 d . . . . .
H22 H 0.363874 0.517846 0.684036 0.037 Uiso 1 1 calc R U . . .
C23 C 0.4302(4) 0.6526(5) 0.3036(6) 0.0245(13) Uani 1 1 d . . . . .
C24 C 0.5107(4) 0.6763(4) 0.2579(7) 0.0259(14) Uani 1 1 d . . . . .
C25 C 0.5743(4) 0.6647(5) 0.3351(7) 0.0291(15) Uani 1 1 d . . . . .
H25 H 0.568557 0.642546 0.420515 0.035 Uiso 1 1 calc R U . . .
C26 C 0.6452(4) 0.6847(5) 0.2894(8) 0.0309(16) Uani 1 1 d . . . . .
H26 H 0.687720 0.676575 0.343682 0.037 Uiso 1 1 calc R U . . .
C27 C 0.6552(4) 0.7167(5) 0.1652(8) 0.0345(17) Uani 1 1 d . . . . .
H27 H 0.704082 0.731169 0.134184 0.041 Uiso 1 1 calc R U . . .
C28 C 0.5928(5) 0.7272(6) 0.0868(8) 0.0405(18) Uani 1 1 d . . . . .
H28 H 0.599222 0.748475 0.001139 0.049 Uiso 1 1 calc R U . . .
C29 C 0.5210(4) 0.7072(5) 0.1316(8) 0.0353(17) Uani 1 1 d . . . . .
H29 H 0.478799 0.714549 0.076444 0.042 Uiso 1 1 calc R U . . .
C30 C 0.4103(4) 0.5522(5) 0.2673(7) 0.0262(14) Uani 1 1 d . . . . .
C31 C 0.4591(4) 0.4806(5) 0.2966(8) 0.0319(16) Uani 1 1 d . . . . .
H31 H 0.504489 0.493651 0.341517 0.038 Uiso 1 1 calc R U . . .
C32 C 0.4426(4) 0.3892(5) 0.2611(8) 0.0340(16) Uani 1 1 d . . . . .
H32 H 0.477082 0.340726 0.280645 0.041 Uiso 1 1 calc R U . . .
C33 C 0.3767(4) 0.3693(5) 0.1980(8) 0.0353(17) Uani 1 1 d . . . . .
H33 H 0.365659 0.307154 0.173598 0.042 Uiso 1 1 calc R U . . .
C34 C 0.3263(4) 0.4399(5) 0.1700(8) 0.0353(17) Uani 1 1 d . . . . .
H34 H 0.280440 0.426328 0.126831 0.042 Uiso 1 1 calc R U . . .
C35 C 0.3434(4) 0.5313(5) 0.2057(7) 0.0314(15) Uani 1 1 d . . . . .
H35 H 0.308523 0.579605 0.187475 0.038 Uiso 1 1 calc R U . . .


_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
Cl1 C19 1.743(8) . ?
O1 H1 0.8400 . ?
O1 C23 1.424(8) . ?
N1 N2 1.319(8) . ?
N1 N5 1.348(7) . ?
N1 C6 1.490(8) . ?
N2 N3 1.330(8) . ?
N3 C4 1.349(8) . ?
C4 N5 1.325(9) . ?
C4 C15 1.497(9) . ?
C6 C7 1.531(9) . ?
C6 C8 1.536(9) . ?
C6 C9 1.513(10) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.398(10) . ?
C9 C14 1.390(10) . ?
C10 H10 0.9500 . ?
C10 C11 1.384(11) . ?
C11 H11 0.9500 . ?
C11 C12 1.384(11) . ?
C12 H12 0.9500 . ?
C12 C13 1.377(10) . ?
C13 H13 0.9500 . ?
C13 C14 1.396(10) . ?
C14 H14 0.9500 . ?
C15 H15 1.0000 . ?
C15 C16 1.544(9) . ?
C15 C23 1.560(9) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.506(10) . ?
C17 C18 1.397(10) . ?
C17 C22 1.385(10) . ?
C18 H18 0.9500 . ?
C18 C19 1.396(11) . ?
C19 C20 1.371(10) . ?
C20 H20 0.9500 . ?
C20 C21 1.400(11) . ?
C21 H21 0.9500 . ?
C21 C22 1.392(11) . ?
C22 H22 0.9500 . ?
C23 C24 1.545(9) . ?
C23 C30 1.533(9) . ?
C24 C25 1.396(10) . ?
C24 C29 1.400(10) . ?
C25 H25 0.9500 . ?
C25 C26 1.377(10) . ?
C26 H26 0.9500 . ?
C26 C27 1.383(11) . ?
C27 H27 0.9500 . ?
C27 C28 1.384(11) . ?
C28 H28 0.9500 . ?
C28 C29 1.387(11) . ?
C29 H29 0.9500 . ?
C30 C31 1.381(10) . ?
C30 C35 1.384(10) . ?
C31 H31 0.9500 . ?
C31 C32 1.397(9) . ?
C32 H32 0.9500 . ?
C32 C33 1.373(11) . ?
C33 H33 0.9500 . ?
C33 C34 1.384(11) . ?
C34 H34 0.9500 . ?
C34 C35 1.400(10) . ?
C35 H35 0.9500 . ?

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
C23 O1 H1 109.5 . . ?
N2 N1 N5 113.0(6) . . ?
N2 N1 C6 124.0(5) . . ?
N5 N1 C6 122.8(6) . . ?
N1 N2 N3 105.9(5) . . ?
N2 N3 C4 107.0(5) . . ?
N3 C4 C15 123.8(6) . . ?
N5 C4 N3 111.6(6) . . ?
N5 C4 C15 124.5(6) . . ?
C4 N5 N1 102.5(5) . . ?
N1 C6 C7 105.1(5) . . ?
N1 C6 C8 107.2(5) . . ?
N1 C6 C9 109.1(5) . . ?
C7 C6 C8 110.4(6) . . ?
C9 C6 C7 113.3(6) . . ?
C9 C6 C8 111.3(6) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C6 117.8(6) . . ?
C14 C9 C6 123.8(6) . . ?
C14 C9 C10 118.4(7) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.0(7) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 119.5 . . ?
C12 C11 C10 121.1(7) . . ?
C12 C11 H11 119.5 . . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 119.6(7) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 H13 120.1 . . ?
C12 C13 C14 119.8(7) . . ?
C14 C13 H13 120.1 . . ?
C9 C14 C13 121.2(7) . . ?
C9 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C4 C15 H15 108.6 . . ?
C4 C15 C16 108.8(5) . . ?
C4 C15 C23 110.0(5) . . ?
C16 C15 H15 108.6 . . ?
C16 C15 C23 112.1(5) . . ?
C23 C15 H15 108.6 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
C17 C16 C15 110.8(6) . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C18 C17 C16 120.1(7) . . ?
C22 C17 C16 120.9(7) . . ?
C22 C17 C18 119.0(7) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 C17 119.3(7) . . ?
C19 C18 H18 120.3 . . ?
C18 C19 Cl1 119.2(6) . . ?
C20 C19 Cl1 118.6(6) . . ?
C20 C19 C18 122.2(7) . . ?
C19 C20 H20 121.0 . . ?
C19 C20 C21 118.1(7) . . ?
C21 C20 H20 121.0 . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.6(7) . . ?
C22 C21 H21 119.7 . . ?
C17 C22 C21 120.8(7) . . ?
C17 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
O1 C23 C15 109.5(5) . . ?
O1 C23 C24 110.0(5) . . ?
O1 C23 C30 106.6(5) . . ?
C24 C23 C15 110.6(5) . . ?
C30 C23 C15 109.8(5) . . ?
C30 C23 C24 110.2(5) . . ?
C25 C24 C23 123.0(6) . . ?
C25 C24 C29 118.2(6) . . ?
C29 C24 C23 118.7(6) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 C24 121.1(7) . . ?
C26 C25 H25 119.5 . . ?
C25 C26 H26 119.7 . . ?
C25 C26 C27 120.6(7) . . ?
C27 C26 H26 119.7 . . ?
C26 C27 H27 120.5 . . ?
C26 C27 C28 119.0(7) . . ?
C28 C27 H27 120.5 . . ?
C27 C28 H28 119.5 . . ?
C27 C28 C29 121.0(8) . . ?
C29 C28 H28 119.5 . . ?
C24 C29 H29 120.0 . . ?
C28 C29 C24 120.1(7) . . ?
C28 C29 H29 120.0 . . ?
C31 C30 C23 120.2(6) . . ?
C31 C30 C35 118.6(6) . . ?
C35 C30 C23 121.1(6) . . ?
C30 C31 H31 119.6 . . ?
C30 C31 C32 120.8(7) . . ?
C32 C31 H31 119.6 . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.1(7) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 H33 120.0 . . ?
C32 C33 C34 120.0(7) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 120.3 . . ?
C33 C34 C35 119.5(7) . . ?
C35 C34 H34 120.3 . . ?
C30 C35 C34 120.9(7) . . ?
C30 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1 N3 0.84 2.07 2.804(7) 145.3 . yes

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
Cl1 C19 C20 C21 178.4(6) . . . . ?
O1 C23 C24 C25 150.7(6) . . . . ?
O1 C23 C24 C29 -32.0(8) . . . . ?
O1 C23 C30 C31 169.3(6) . . . . ?
O1 C23 C30 C35 -11.1(8) . . . . ?
N1 N2 N3 C4 -1.1(7) . . . . ?
N1 C6 C9 C10 -175.8(6) . . . . ?
N1 C6 C9 C14 4.1(9) . . . . ?
N2 N1 N5 C4 -0.5(7) . . . . ?
N2 N1 C6 C7 136.9(6) . . . . ?
N2 N1 C6 C8 19.3(9) . . . . ?
N2 N1 C6 C9 -101.3(7) . . . . ?
N2 N3 C4 N5 0.9(8) . . . . ?
N2 N3 C4 C15 177.5(6) . . . . ?
N3 C4 N5 N1 -0.2(7) . . . . ?
N3 C4 C15 C16 -70.6(8) . . . . ?
N3 C4 C15 C23 52.6(8) . . . . ?
C4 C15 C16 C17 -61.6(7) . . . . ?
C4 C15 C23 O1 -64.1(7) . . . . ?
C4 C15 C23 C24 57.3(7) . . . . ?
C4 C15 C23 C30 179.2(5) . . . . ?
N5 N1 N2 N3 1.1(8) . . . . ?
N5 N1 C6 C7 -48.0(8) . . . . ?
N5 N1 C6 C8 -165.5(6) . . . . ?
N5 N1 C6 C9 73.8(7) . . . . ?
N5 C4 C15 C16 105.6(7) . . . . ?
N5 C4 C15 C23 -131.3(7) . . . . ?
C6 N1 N2 N3 176.6(6) . . . . ?
C6 N1 N5 C4 -176.2(6) . . . . ?
C6 C9 C10 C11 179.9(7) . . . . ?
C6 C9 C14 C13 179.8(6) . . . . ?
C7 C6 C9 C10 -59.1(8) . . . . ?
C7 C6 C9 C14 120.8(7) . . . . ?
C8 C6 C9 C10 66.1(8) . . . . ?
C8 C6 C9 C14 -114.0(7) . . . . ?
C9 C10 C11 C12 0.6(11) . . . . ?
C10 C9 C14 C13 -0.3(10) . . . . ?
C10 C11 C12 C13 -0.9(11) . . . . ?
C11 C12 C13 C14 0.5(11) . . . . ?
C12 C13 C14 C9 0.0(11) . . . . ?
C14 C9 C10 C11 0.0(10) . . . . ?
C15 C4 N5 N1 -176.8(6) . . . . ?
C15 C16 C17 C18 88.3(8) . . . . ?
C15 C16 C17 C22 -88.7(8) . . . . ?
C15 C23 C24 C25 29.6(8) . . . . ?
C15 C23 C24 C29 -153.1(6) . . . . ?
C15 C23 C30 C31 -72.1(8) . . . . ?
C15 C23 C30 C35 107.4(7) . . . . ?
C16 C15 C23 O1 57.1(7) . . . . ?
C16 C15 C23 C24 178.5(5) . . . . ?
C16 C15 C23 C30 -59.7(7) . . . . ?
C16 C17 C18 C19 -174.5(7) . . . . ?
C16 C17 C22 C21 176.1(7) . . . . ?
C17 C18 C19 Cl1 179.4(5) . . . . ?
C17 C18 C19 C20 -2.1(12) . . . . ?
C18 C17 C22 C21 -1.0(11) . . . . ?
C18 C19 C20 C21 -0.1(11) . . . . ?
C19 C20 C21 C22 1.8(11) . . . . ?
C20 C21 C22 C17 -1.3(11) . . . . ?
C22 C17 C18 C19 2.6(10) . . . . ?
C23 C15 C16 C17 176.6(6) . . . . ?
C23 C24 C25 C26 178.5(6) . . . . ?
C23 C24 C29 C28 -178.7(7) . . . . ?
C23 C30 C31 C32 -178.3(7) . . . . ?
C23 C30 C35 C34 178.4(7) . . . . ?
C24 C23 C30 C31 50.0(8) . . . . ?
C24 C23 C30 C35 -130.5(7) . . . . ?
C24 C25 C26 C27 -0.3(10) . . . . ?
C25 C24 C29 C28 -1.3(11) . . . . ?
C25 C26 C27 C28 -0.7(11) . . . . ?
C26 C27 C28 C29 0.7(12) . . . . ?
C27 C28 C29 C24 0.3(12) . . . . ?
C29 C24 C25 C26 1.2(10) . . . . ?
C30 C23 C24 C25 -92.0(7) . . . . ?
C30 C23 C24 C29 85.3(7) . . . . ?
C30 C31 C32 C33 -1.0(12) . . . . ?
C31 C30 C35 C34 -2.0(11) . . . . ?
C31 C32 C33 C34 -0.3(12) . . . . ?
C32 C33 C34 C35 0.4(12) . . . . ?
C33 C34 C35 C30 0.8(12) . . . . ?
C35 C30 C31 C32 2.2(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
