# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2017

####################################################################### 
# 
# 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_ohphtas
_database_code_depnum_ccdc_archive 'CCDC 1552563'
_audit_update_record             
;
2017-05-26 deposited with the CCDC.
2018-01-15 downloaded from the CCDC.
;
_audit_creation_date             2016-11-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_chemical_name_common            PhOHTAS
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H21 N3 O3, 0.24(C H2 Cl2)'
_chemical_formula_sum            'C36.24 H21.49 Cl0.49 N3 O3'
_chemical_formula_weight         564.36
_chemical_absolute_configuration ad
_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 0.0030 0.0020 '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 0.1460 0.1550 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   14.16310(10)
_cell_length_b                   6.81840(10)
_cell_length_c                   15.48130(10)
_cell_angle_alpha                90
_cell_angle_beta                 109.465(3)
_cell_angle_gamma                90
_cell_volume                     1409.58(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    45839
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.523
_cell_measurement_theta_min      2.567
_shelx_estimated_absorpt_T_max   0.998
_shelx_estimated_absorpt_T_min   0.996
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  1.0196
_exptl_absorpt_correction_T_min  0.9860
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'r.h. blessing, acta cryst. (1995), a51, 33-38'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             585
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            45743
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         29.523
_diffrn_reflns_theta_min         2.657
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'ADSC Q210 CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  'Si(111) double crystal monochromator'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_source                   'PLSII 2D bending magnet'
_reflns_Friedel_coverage         0.852
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.975
_reflns_number_gt                7287
_reflns_number_total             8036
_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_data_collection       'PAL ADSC Quantum-210 ADX Program'
_computing_cell_refinement       HKL3000
_computing_data_reduction        HKL3000
_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    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details 
;
 Flack x determined using 3146 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.02(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         8036
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0403
_refine_ls_restrained_S_all      1.063
_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)+(0.0796P)²+0.0339P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1087
_refine_ls_wR_factor_ref         0.1118
_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 O(H) groups
2. Others
 Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(Cl1)=Sof(Cl2)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C7(H7A,H7B), C11(H11A,H11B), C37(H37A,H37B)
3.b Aromatic/amide H refined with riding coordinates:
 C20(H20), C21(H21), C22(H22), C23(H23), C26(H26), C27(H27), C28(H28),
 C29(H29), C32(H32), C33(H33), C34(H34), C35(H35)
3.c Idealised tetrahedral OH refined as rotating group:
 O1(H1), O2(H2), O3(H3)
;
_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
C1 C 1.27083(13) 1.2070(3) 0.88040(11) 0.0229(3) Uani 1 1 d . . . . .
C2 C 1.19816(13) 1.1385(2) 0.91707(11) 0.0222(3) Uani 1 1 d . . . . .
C3 C 1.12475(13) 1.2427(3) 0.95728(11) 0.0240(3) Uani 1 1 d . . . . .
H3A H 1.1523 1.2494 1.0250 0.029 Uiso 1 1 calc R . . . .
H3B H 1.1085 1.3768 0.9322 0.029 Uiso 1 1 calc R . . . .
C4 C 1.03259(14) 1.1069(3) 0.92473(11) 0.0232(3) Uani 1 1 d . . . . .
C5 C 0.86346(15) 1.0361(3) 0.84256(12) 0.0259(4) Uani 1 1 d . . . . .
C6 C 0.88934(14) 0.8672(3) 0.80302(11) 0.0234(3) Uani 1 1 d . . . . .
C7 C 0.84070(14) 0.7648(3) 0.70938(11) 0.0250(3) Uani 1 1 d . . . . .
H7A H 0.8003 0.6500 0.7148 0.030 Uiso 1 1 calc R . . . .
H7B H 0.7981 0.8565 0.6631 0.030 Uiso 1 1 calc R . . . .
C8 C 0.93313(14) 0.7026(2) 0.68589(11) 0.0221(3) Uani 1 1 d . . . . .
C9 C 1.03762(13) 0.7029(2) 0.59508(10) 0.0214(3) Uani 1 1 d . . . . .
C10 C 1.12394(13) 0.7350(2) 0.67195(11) 0.0215(3) Uani 1 1 d . . . . .
C11 C 1.22349(13) 0.8432(3) 0.68484(11) 0.0232(3) Uani 1 1 d . . . . .
H11A H 1.2774 0.7506 0.6851 0.028 Uiso 1 1 calc R . . . .
H11B H 1.2159 0.9430 0.6366 0.028 Uiso 1 1 calc R . . . .
C12 C 1.24386(13) 0.9387(3) 0.77943(11) 0.0225(3) Uani 1 1 d . . . . .
C13 C 1.15943(13) 0.9516(2) 0.88924(10) 0.0221(3) Uani 1 1 d . . . . .
C14 C 1.06144(14) 0.9295(2) 0.89696(10) 0.0224(3) Uani 1 1 d . . . . .
C15 C 0.99056(14) 0.8136(2) 0.83459(11) 0.0226(3) Uani 1 1 d . . . . .
C16 C 1.01664(13) 0.7074(2) 0.76563(10) 0.0215(3) Uani 1 1 d . . . . .
C17 C 1.11000(13) 0.7305(2) 0.75742(10) 0.0217(3) Uani 1 1 d . . . . .
C18 C 1.18390(13) 0.8484(2) 0.82298(11) 0.0216(3) Uani 1 1 d . . . . .
C19 C 1.32348(13) 1.3953(3) 0.90590(12) 0.0246(3) Uani 1 1 d . . . . .
C20 C 1.33143(15) 1.4818(3) 0.99030(13) 0.0297(4) Uani 1 1 d . . . . .
H20 H 1.3011 1.4188 1.0291 0.036 Uiso 1 1 calc R . . . .
C21 C 1.38234(15) 1.6566(3) 1.01861(15) 0.0339(4) Uani 1 1 d . . . . .
H21 H 1.3855 1.7137 1.0755 0.041 Uiso 1 1 calc R . . . .
C22 C 1.42861(14) 1.7475(3) 0.96322(15) 0.0345(4) Uani 1 1 d . . . . .
H22 H 1.4638 1.8671 0.9824 0.041 Uiso 1 1 calc R . . . .
C23 C 1.42382(15) 1.6644(3) 0.87974(15) 0.0316(4) Uani 1 1 d . . . . .
H23 H 1.4566 1.7264 0.8426 0.038 Uiso 1 1 calc R . . . .
C24 C 1.37104(14) 1.4902(3) 0.85030(13) 0.0273(4) Uani 1 1 d . . . . .
C25 C 0.76081(16) 1.1152(3) 0.81086(13) 0.0306(4) Uani 1 1 d . . . . .
C26 C 0.68004(17) 0.9924(4) 0.76825(17) 0.0423(5) Uani 1 1 d . . . . .
H26 H 0.6917 0.8556 0.7659 0.051 Uiso 1 1 calc R . . . .
C27 C 0.5831(2) 1.0631(5) 0.7290(2) 0.0526(7) Uani 1 1 d . . . . .
H27 H 0.5294 0.9758 0.7005 0.063 Uiso 1 1 calc R . . . .
C28 C 0.5656(2) 1.2652(5) 0.73211(19) 0.0522(7) Uani 1 1 d . . . . .
H28 H 0.5002 1.3165 0.7036 0.063 Uiso 1 1 calc R . . . .
C29 C 0.64307(19) 1.3885(4) 0.77641(16) 0.0443(6) Uani 1 1 d . . . . .
H29 H 0.6303 1.5247 0.7793 0.053 Uiso 1 1 calc R . . . .
C30 C 0.74065(17) 1.3179(3) 0.81743(14) 0.0335(4) Uani 1 1 d . . . . .
C31 C 1.03843(14) 0.7053(2) 0.50018(10) 0.0230(3) Uani 1 1 d . . . . .
C32 C 1.12926(15) 0.6891(3) 0.48275(12) 0.0273(4) Uani 1 1 d . . . . .
H32 H 1.1893 0.6681 0.5326 0.033 Uiso 1 1 calc R . . . .
C33 C 1.13374(17) 0.7031(3) 0.39480(13) 0.0312(4) Uani 1 1 d . . . . .
H33 H 1.1963 0.6949 0.3849 0.037 Uiso 1 1 calc R . . . .
C34 C 1.04574(17) 0.7292(3) 0.32125(12) 0.0326(4) Uani 1 1 d . . . . .
H34 H 1.0485 0.7401 0.2609 0.039 Uiso 1 1 calc R . . . .
C35 C 0.95487(16) 0.7392(3) 0.33511(11) 0.0288(4) Uani 1 1 d . . . . .
H35 H 0.8952 0.7540 0.2841 0.035 Uiso 1 1 calc R . . . .
C36 C 0.94930(15) 0.7278(2) 0.42401(11) 0.0246(3) Uani 1 1 d . . . . .
N1 N 1.28994(11) 1.1070(2) 0.80962(10) 0.0235(3) Uani 1 1 d . . . . .
N2 N 0.94362(11) 0.6925(2) 0.60405(9) 0.0222(3) Uani 1 1 d . . . . .
N3 N 0.93594(12) 1.1551(2) 0.90197(10) 0.0248(3) Uani 1 1 d . . . . .
O1 O 1.36632(11) 1.4217(2) 0.76681(10) 0.0346(3) Uani 1 1 d . . . . .
H1 H 1.3431 1.3072 0.7600 0.052 Uiso 1 1 calc GR . . . .
O2 O 0.85807(10) 0.7414(2) 0.43203(8) 0.0284(3) Uani 1 1 d . . . . .
H2 H 0.8624 0.7219 0.4868 0.043 Uiso 1 1 calc GR . . . .
O3 O 0.81244(12) 1.4475(2) 0.86173(10) 0.0348(3) Uani 1 1 d . . . . .
H3 H 0.8677 1.3893 0.8824 0.052 Uiso 1 1 calc GR . . . .
C37 C 1.4114(10) 0.860(2) 0.4915(8) 0.061(3) Uani 0.245(2) 1 d . . P . .
H37A H 1.3817 0.8213 0.4264 0.074 Uiso 0.245(2) 1 calc R . P . .
H37B H 1.4831 0.8897 0.5035 0.074 Uiso 0.245(2) 1 calc R . P . .
Cl1 Cl 1.40127(19) 0.6662(4) 0.5607(2) 0.0491(8) Uani 0.245(2) 1 d . . P . .
Cl2 Cl 1.35041(19) 1.0756(5) 0.51078(19) 0.0522(9) Uani 0.245(2) 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
C1 C2 1.410(3) . ?
C1 C19 1.471(2) . ?
C1 N1 1.392(2) . ?
C2 C3 1.551(2) . ?
C2 C13 1.398(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.542(3) . ?
C4 C14 1.390(2) . ?
C4 N3 1.336(2) . ?
C5 C6 1.409(2) . ?
C5 C25 1.473(3) . ?
C5 N3 1.389(2) . ?
C6 C7 1.549(2) . ?
C6 C15 1.400(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.531(2) . ?
C8 C16 1.397(2) . ?
C8 N2 1.326(2) . ?
C9 C10 1.410(2) . ?
C9 C31 1.473(2) . ?
C9 N2 1.386(2) . ?
C10 C11 1.544(2) . ?
C10 C17 1.402(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.540(2) . ?
C12 C18 1.391(3) . ?
C12 N1 1.326(2) . ?
C13 C14 1.440(3) . ?
C13 C18 1.380(2) . ?
C14 C15 1.385(2) . ?
C15 C16 1.437(2) . ?
C16 C17 1.379(3) . ?
C17 C18 1.437(2) . ?
C19 C20 1.403(3) . ?
C19 C24 1.414(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.386(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.387(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.392(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.396(3) . ?
C24 O1 1.355(2) . ?
C25 C26 1.394(3) . ?
C25 C30 1.421(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.390(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.404(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.371(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.400(3) . ?
C30 O3 1.349(3) . ?
C31 C32 1.404(3) . ?
C31 C36 1.420(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.387(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.391(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.375(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.407(2) . ?
C36 O2 1.342(2) . ?
O1 H1 0.8400 . ?
O2 H2 0.8400 . ?
O3 H3 0.8400 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 Cl1 1.739(14) . ?
C37 Cl2 1.777(15) . ?

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 C1 C19 123.61(15) . . ?
N1 C1 C2 120.97(16) . . ?
N1 C1 C19 115.11(15) . . ?
C1 C2 C3 133.39(16) . . ?
C13 C2 C1 116.22(15) . . ?
C13 C2 C3 107.13(15) . . ?
C2 C3 H3A 111.4 . . ?
C2 C3 H3B 111.4 . . ?
H3A C3 H3B 109.3 . . ?
C4 C3 C2 101.64(13) . . ?
C4 C3 H3A 111.4 . . ?
C4 C3 H3B 111.4 . . ?
C14 C4 C3 108.64(15) . . ?
N3 C4 C3 128.31(16) . . ?
N3 C4 C14 120.90(16) . . ?
C6 C5 C25 121.70(17) . . ?
N3 C5 C6 121.56(18) . . ?
N3 C5 C25 115.86(16) . . ?
C5 C6 C7 132.56(17) . . ?
C15 C6 C5 116.49(16) . . ?
C15 C6 C7 107.06(15) . . ?
C6 C7 H7A 111.5 . . ?
C6 C7 H7B 111.5 . . ?
H7A C7 H7B 109.3 . . ?
C8 C7 C6 101.45(14) . . ?
C8 C7 H7A 111.5 . . ?
C8 C7 H7B 111.5 . . ?
C16 C8 C7 108.85(14) . . ?
N2 C8 C7 128.21(16) . . ?
N2 C8 C16 120.94(16) . . ?
C10 C9 C31 123.17(15) . . ?
N2 C9 C10 121.00(13) . . ?
N2 C9 C31 115.31(14) . . ?
C9 C10 C11 132.90(14) . . ?
C17 C10 C9 115.96(15) . . ?
C17 C10 C11 107.36(14) . . ?
C10 C11 H11A 111.5 . . ?
C10 C11 H11B 111.5 . . ?
H11A C11 H11B 109.3 . . ?
C12 C11 C10 101.46(14) . . ?
C12 C11 H11A 111.5 . . ?
C12 C11 H11B 111.5 . . ?
C18 C12 C11 108.82(15) . . ?
N1 C12 C11 127.99(16) . . ?
N1 C12 C18 121.35(16) . . ?
C2 C13 C14 111.09(15) . . ?
C18 C13 C2 121.60(16) . . ?
C18 C13 C14 119.75(16) . . ?
C4 C14 C13 109.00(15) . . ?
C15 C14 C4 119.51(17) . . ?
C15 C14 C13 119.76(15) . . ?
C6 C15 C16 111.04(15) . . ?
C14 C15 C6 120.95(16) . . ?
C14 C15 C16 119.98(16) . . ?
C8 C16 C15 108.47(15) . . ?
C17 C16 C8 118.48(14) . . ?
C17 C16 C15 120.18(15) . . ?
C10 C17 C18 110.84(16) . . ?
C16 C17 C10 122.05(15) . . ?
C16 C17 C18 119.60(15) . . ?
C12 C18 C17 108.90(15) . . ?
C13 C18 C12 118.67(16) . . ?
C13 C18 C17 120.41(16) . . ?
C20 C19 C1 119.52(17) . . ?
C20 C19 C24 117.88(17) . . ?
C24 C19 C1 122.53(16) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 C19 121.8(2) . . ?
C21 C20 H20 119.1 . . ?
C20 C21 H21 120.3 . . ?
C20 C21 C22 119.46(19) . . ?
C22 C21 H21 120.3 . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.36(19) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.29(19) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 C19 120.16(18) . . ?
O1 C24 C19 122.72(17) . . ?
O1 C24 C23 117.10(18) . . ?
C26 C25 C5 120.1(2) . . ?
C26 C25 C30 117.7(2) . . ?
C30 C25 C5 122.12(19) . . ?
C25 C26 H26 118.8 . . ?
C27 C26 C25 122.3(3) . . ?
C27 C26 H26 118.8 . . ?
C26 C27 H27 120.5 . . ?
C26 C27 C28 119.0(3) . . ?
C28 C27 H27 120.5 . . ?
C27 C28 H28 120.1 . . ?
C29 C28 C27 119.9(3) . . ?
C29 C28 H28 120.1 . . ?
C28 C29 H29 119.3 . . ?
C28 C29 C30 121.4(3) . . ?
C30 C29 H29 119.3 . . ?
C29 C30 C25 119.6(2) . . ?
O3 C30 C25 122.5(2) . . ?
O3 C30 C29 117.9(2) . . ?
C32 C31 C9 120.20(15) . . ?
C32 C31 C36 117.83(14) . . ?
C36 C31 C9 121.96(15) . . ?
C31 C32 H32 119.1 . . ?
C33 C32 C31 121.86(18) . . ?
C33 C32 H32 119.1 . . ?
C32 C33 H33 120.3 . . ?
C32 C33 C34 119.38(18) . . ?
C34 C33 H33 120.3 . . ?
C33 C34 H34 119.7 . . ?
C35 C34 C33 120.55(16) . . ?
C35 C34 H34 119.7 . . ?
C34 C35 H35 119.7 . . ?
C34 C35 C36 120.69(17) . . ?
C36 C35 H35 119.7 . . ?
C35 C36 C31 119.63(17) . . ?
O2 C36 C31 123.22(14) . . ?
O2 C36 C35 117.15(16) . . ?
C12 N1 C1 119.96(15) . . ?
C8 N2 C9 120.70(14) . . ?
C4 N3 C5 119.82(15) . . ?
C24 O1 H1 109.5 . . ?
C36 O2 H2 109.5 . . ?
C30 O3 H3 109.5 . . ?
H37A C37 H37B 107.9 . . ?
Cl1 C37 H37A 109.1 . . ?
Cl1 C37 H37B 109.1 . . ?
Cl1 C37 Cl2 112.4(6) . . ?
Cl2 C37 H37A 109.1 . . ?
Cl2 C37 H37B 109.1 . . ?

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
C1 C2 C3 C4 144.67(18) . . . . ?
C1 C2 C13 C14 -155.54(14) . . . . ?
C1 C2 C13 C18 -6.0(2) . . . . ?
C1 C19 C20 C21 178.40(17) . . . . ?
C1 C19 C24 C23 -177.10(16) . . . . ?
C1 C19 C24 O1 4.3(3) . . . . ?
C2 C1 C19 C20 23.3(2) . . . . ?
C2 C1 C19 C24 -159.65(17) . . . . ?
C2 C1 N1 C12 -4.1(2) . . . . ?
C2 C3 C4 C14 15.84(16) . . . . ?
C2 C3 C4 N3 -147.35(16) . . . . ?
C2 C13 C14 C4 3.64(18) . . . . ?
C2 C13 C14 C15 146.49(16) . . . . ?
C2 C13 C18 C12 -3.9(2) . . . . ?
C2 C13 C18 C17 -142.37(16) . . . . ?
C3 C2 C13 C14 6.86(17) . . . . ?
C3 C2 C13 C18 156.37(15) . . . . ?
C3 C4 C14 C13 -12.66(17) . . . . ?
C3 C4 C14 C15 -155.62(14) . . . . ?
C3 C4 N3 C5 155.10(15) . . . . ?
C4 C14 C15 C6 -3.6(2) . . . . ?
C4 C14 C15 C16 142.44(16) . . . . ?
C5 C6 C7 C8 141.19(18) . . . . ?
C5 C6 C15 C14 -4.1(2) . . . . ?
C5 C6 C15 C16 -152.89(15) . . . . ?
C5 C25 C26 C27 -173.5(2) . . . . ?
C5 C25 C30 C29 172.39(18) . . . . ?
C5 C25 C30 O3 -7.3(3) . . . . ?
C6 C5 C25 C26 24.8(3) . . . . ?
C6 C5 C25 C30 -151.59(18) . . . . ?
C6 C5 N3 C4 -1.9(2) . . . . ?
C6 C7 C8 C16 17.74(17) . . . . ?
C6 C7 C8 N2 -146.03(17) . . . . ?
C6 C15 C16 C8 3.90(19) . . . . ?
C6 C15 C16 C17 144.79(16) . . . . ?
C7 C6 C15 C14 156.52(15) . . . . ?
C7 C6 C15 C16 7.75(18) . . . . ?
C7 C8 C16 C15 -14.10(18) . . . . ?
C7 C8 C16 C17 -155.76(15) . . . . ?
C7 C8 N2 C9 156.62(16) . . . . ?
C8 C16 C17 C10 -4.7(2) . . . . ?
C8 C16 C17 C18 142.31(16) . . . . ?
C9 C10 C11 C12 142.29(18) . . . . ?
C9 C10 C17 C16 -3.6(2) . . . . ?
C9 C10 C17 C18 -153.16(14) . . . . ?
C9 C31 C32 C33 -175.90(16) . . . . ?
C9 C31 C36 C35 176.74(16) . . . . ?
C9 C31 C36 O2 -2.5(3) . . . . ?
C10 C9 C31 C32 16.7(2) . . . . ?
C10 C9 C31 C36 -161.96(16) . . . . ?
C10 C9 N2 C8 -3.4(2) . . . . ?
C10 C11 C12 C18 16.13(17) . . . . ?
C10 C11 C12 N1 -148.38(17) . . . . ?
C10 C17 C18 C12 2.84(19) . . . . ?
C10 C17 C18 C13 144.93(16) . . . . ?
C11 C10 C17 C16 157.37(15) . . . . ?
C11 C10 C17 C18 7.84(18) . . . . ?
C11 C12 C18 C13 -155.24(15) . . . . ?
C11 C12 C18 C17 -12.39(19) . . . . ?
C11 C12 N1 C1 156.24(16) . . . . ?
C13 C2 C3 C4 -13.41(16) . . . . ?
C13 C14 C15 C6 -142.59(16) . . . . ?
C13 C14 C15 C16 3.4(2) . . . . ?
C14 C4 N3 C5 -6.3(2) . . . . ?
C14 C13 C18 C12 143.09(16) . . . . ?
C14 C13 C18 C17 4.6(2) . . . . ?
C14 C15 C16 C8 -145.21(16) . . . . ?
C14 C15 C16 C17 -4.3(2) . . . . ?
C15 C6 C7 C8 -15.07(17) . . . . ?
C15 C16 C17 C10 -141.77(16) . . . . ?
C15 C16 C17 C18 5.2(2) . . . . ?
C16 C8 N2 C9 -5.4(2) . . . . ?
C16 C17 C18 C12 -147.53(15) . . . . ?
C16 C17 C18 C13 -5.4(2) . . . . ?
C17 C10 C11 C12 -14.15(16) . . . . ?
C18 C12 N1 C1 -6.5(2) . . . . ?
C18 C13 C14 C4 -146.51(16) . . . . ?
C18 C13 C14 C15 -3.7(2) . . . . ?
C19 C1 C2 C3 26.9(3) . . . . ?
C19 C1 C2 C13 -176.58(15) . . . . ?
C19 C1 N1 C12 -177.92(14) . . . . ?
C19 C20 C21 C22 -1.3(3) . . . . ?
C20 C19 C24 C23 0.0(3) . . . . ?
C20 C19 C24 O1 -178.57(17) . . . . ?
C20 C21 C22 C23 0.2(3) . . . . ?
C21 C22 C23 C24 1.0(3) . . . . ?
C22 C23 C24 C19 -1.1(3) . . . . ?
C22 C23 C24 O1 177.56(17) . . . . ?
C24 C19 C20 C21 1.2(3) . . . . ?
C25 C5 C6 C7 21.3(3) . . . . ?
C25 C5 C6 C15 175.82(15) . . . . ?
C25 C5 N3 C4 -171.37(15) . . . . ?
C25 C26 C27 C28 0.1(4) . . . . ?
C26 C25 C30 C29 -4.1(3) . . . . ?
C26 C25 C30 O3 176.24(18) . . . . ?
C26 C27 C28 C29 -2.4(4) . . . . ?
C27 C28 C29 C30 1.4(4) . . . . ?
C28 C29 C30 C25 1.9(3) . . . . ?
C28 C29 C30 O3 -178.4(2) . . . . ?
C30 C25 C26 C27 3.1(3) . . . . ?
C31 C9 C10 C11 24.3(3) . . . . ?
C31 C9 C10 C17 179.15(15) . . . . ?
C31 C9 N2 C8 -175.47(14) . . . . ?
C31 C32 C33 C34 -1.6(3) . . . . ?
C32 C31 C36 C35 -1.9(2) . . . . ?
C32 C31 C36 O2 178.87(16) . . . . ?
C32 C33 C34 C35 -0.6(3) . . . . ?
C33 C34 C35 C36 1.5(3) . . . . ?
C34 C35 C36 C31 -0.1(3) . . . . ?
C34 C35 C36 O2 179.11(16) . . . . ?
C36 C31 C32 C33 2.8(3) . . . . ?
N1 C1 C2 C3 -146.48(17) . . . . ?
N1 C1 C2 C13 10.1(2) . . . . ?
N1 C1 C19 C20 -163.02(16) . . . . ?
N1 C1 C19 C24 14.0(2) . . . . ?
N1 C12 C18 C13 10.5(2) . . . . ?
N1 C12 C18 C17 153.34(15) . . . . ?
N2 C8 C16 C15 151.06(15) . . . . ?
N2 C8 C16 C17 9.4(2) . . . . ?
N2 C9 C10 C11 -147.12(17) . . . . ?
N2 C9 C10 C17 7.8(2) . . . . ?
N2 C9 C31 C32 -171.48(15) . . . . ?
N2 C9 C31 C36 9.9(2) . . . . ?
N3 C4 C14 C13 152.01(15) . . . . ?
N3 C4 C14 C15 9.0(2) . . . . ?
N3 C5 C6 C7 -147.54(18) . . . . ?
N3 C5 C6 C15 7.0(2) . . . . ?
N3 C5 C25 C26 -165.80(17) . . . . ?
N3 C5 C25 C30 17.8(2) . . . . ?



_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'


