# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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 
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data_mo_hd_wql2_0m
_database_code_depnum_ccdc_archive 'CCDC 1557519'
_audit_update_record             
;
2017-06-21 deposited with the CCDC.
2018-04-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H25 Cl2 N O2'
_chemical_formula_sum            'C31 H25 Cl2 N O2'
_chemical_formula_weight         514.42

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.3851(6)
_cell_length_b                   11.5543(8)
_cell_length_c                   12.0921(8)
_cell_angle_alpha                95.0880(10)
_cell_angle_beta                 91.1550(10)
_cell_angle_gamma                104.0260(10)
_cell_volume                     1265.96(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6098
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      30.69

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_F_000             536
_exptl_transmission_factor_min   0.7000
_exptl_transmission_factor_max   0.7462
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    0.286
_shelx_estimated_absorpt_T_min   0.924
_shelx_estimated_absorpt_T_max   0.942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19072
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.692
_diffrn_reflns_theta_max         31.044
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.912
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.912
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             7379
_reflns_number_gt                5878
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0559P)²+0.2504P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7379
_refine_ls_number_parameters     326
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0375
_refine_ls_wR_factor_ref         0.1070
_refine_ls_wR_factor_gt          0.0992
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.79164(4) 0.16706(3) 0.60898(3) 0.02360(9) Uani 1 1 d . . . . .
Cl2 Cl 0.88216(4) 0.51748(3) 0.33242(3) 0.02516(9) Uani 1 1 d . . . . .
O1 O 0.48679(10) 0.17219(8) 0.58576(7) 0.01648(18) Uani 1 1 d . . . . .
O2 O 0.36712(10) 0.30684(8) 0.67450(7) 0.01714(19) Uani 1 1 d . . . . .
N1 N 0.18640(12) 0.35156(10) 0.17292(9) 0.0165(2) Uani 1 1 d . . . . .
C1 C 0.31495(17) 0.74534(14) -0.00508(13) 0.0285(3) Uani 1 1 d . . . . .
H1 H 0.3614 0.8204 -0.0302 0.034 Uiso 1 1 calc R U . . .
C2 C 0.34158(19) 0.64120(16) -0.05540(14) 0.0339(4) Uani 1 1 d . . . . .
H25 H 0.4077 0.6447 -0.1142 0.041 Uiso 1 1 calc R U . . .
C3 C 0.27141(18) 0.53075(14) -0.02003(13) 0.0292(3) Uani 1 1 d . . . . .
H3 H 0.2893 0.4592 -0.0555 0.035 Uiso 1 1 calc R U . . .
C4 C 0.17555(14) 0.52447(12) 0.06662(11) 0.0183(3) Uani 1 1 d . . . . .
C5 C 0.09543(14) 0.40464(12) 0.10304(11) 0.0193(3) Uani 1 1 d . . . . .
H24 H 0.0089 0.4152 0.1445 0.023 Uiso 1 1 calc R U . . .
H23 H 0.0591 0.3484 0.0362 0.023 Uiso 1 1 calc R U . . .
C6 C 0.22133(14) 0.38479(11) 0.28441(10) 0.0159(2) Uani 1 1 d . . . . .
H22 H 0.1960 0.4501 0.3259 0.019 Uiso 1 1 calc R U . . .
C7 C 0.29779(13) 0.31046(11) 0.32700(10) 0.0139(2) Uani 1 1 d . . . . .
C8 C 0.35165(13) 0.31469(11) 0.44552(10) 0.0134(2) Uani 1 1 d . . . . .
H17 H 0.3340 0.3886 0.4865 0.016 Uiso 1 1 calc R U . . .
C9 C 0.26626(14) 0.20643(11) 0.50234(10) 0.0155(2) Uani 1 1 d . . . . .
H10 H 0.1664 0.2161 0.5180 0.019 Uiso 1 1 calc R U . . .
H9 H 0.2561 0.1323 0.4519 0.019 Uiso 1 1 calc R U . . .
C10 C 0.34568(13) 0.19534(11) 0.61043(10) 0.0146(2) Uani 1 1 d . . . . .
C11 C 0.26411(14) 0.09135(11) 0.67105(10) 0.0161(2) Uani 1 1 d . . . . .
C12 C 0.31437(15) -0.01163(12) 0.67764(11) 0.0190(3) Uani 1 1 d . . . . .
H14 H 0.4035 -0.0178 0.6445 0.023 Uiso 1 1 calc R U . . .
C13 C 0.23468(16) -0.10592(12) 0.73273(12) 0.0224(3) Uani 1 1 d . . . . .
H11 H 0.2706 -0.1754 0.7383 0.027 Uiso 1 1 calc R U . . .
C14 C 0.10322(16) -0.09856(13) 0.77942(12) 0.0246(3) Uani 1 1 d . . . . .
H2 H 0.0485 -0.1633 0.8162 0.030 Uiso 1 1 calc R U . . .
C15 C 0.15166(15) 0.63038(13) 0.11717(12) 0.0216(3) Uani 1 1 d . . . . .
H4 H 0.0871 0.6275 0.1769 0.026 Uiso 1 1 calc R U . . .
C16 C 0.22088(17) 0.74084(13) 0.08168(13) 0.0258(3) Uani 1 1 d . . . . .
H5 H 0.2035 0.8126 0.1170 0.031 Uiso 1 1 calc R U . . .
C17 C 0.51612(13) 0.32321(11) 0.45431(10) 0.0135(2) Uani 1 1 d . . . . .
C18 C 0.57271(13) 0.25251(11) 0.52297(10) 0.0139(2) Uani 1 1 d . . . . .
C19 C 0.45248(17) 0.31765(14) 0.77636(11) 0.0242(3) Uani 1 1 d . . . . .
H6 H 0.4007 0.2595 0.8252 0.036 Uiso 1 1 calc R U . . .
H7 H 0.4667 0.3989 0.8132 0.036 Uiso 1 1 calc R U . . .
H8 H 0.5483 0.3019 0.7602 0.036 Uiso 1 1 calc R U . . .
C20 C 0.05136(16) 0.00364(14) 0.77249(13) 0.0254(3) Uani 1 1 d . . . . .
H12 H -0.0392 0.0085 0.8040 0.031 Uiso 1 1 calc R U . . .
C21 C 0.13203(15) 0.09883(13) 0.71943(12) 0.0208(3) Uani 1 1 d . . . . .
H13 H 0.0973 0.1692 0.7160 0.025 Uiso 1 1 calc R U . . .
C22 C 0.72422(14) 0.26057(12) 0.52820(11) 0.0169(2) Uani 1 1 d . . . . .
C23 C 0.82062(14) 0.34037(12) 0.46912(11) 0.0189(3) Uani 1 1 d . . . . .
H15 H 0.9232 0.3456 0.4731 0.023 Uiso 1 1 calc R U . . .
C24 C 0.76320(14) 0.41243(12) 0.40397(11) 0.0170(2) Uani 1 1 d . . . . .
C25 C 0.61312(14) 0.40383(11) 0.39488(10) 0.0154(2) Uani 1 1 d . . . . .
H16 H 0.5765 0.4529 0.3482 0.019 Uiso 1 1 calc R U . . .
C26 C 0.31289(13) 0.22552(11) 0.23633(10) 0.0140(2) Uani 1 1 d . . . . .
C27 C 0.24194(14) 0.25367(11) 0.14117(10) 0.0157(2) Uani 1 1 d . . . . .
C28 C 0.23324(15) 0.18588(13) 0.03851(11) 0.0215(3) Uani 1 1 d . . . . .
H21 H 0.1837 0.2044 -0.0244 0.026 Uiso 1 1 calc R U . . .
C29 C 0.29935(16) 0.09093(13) 0.03176(12) 0.0247(3) Uani 1 1 d . . . . .
H20 H 0.2955 0.0438 -0.0372 0.030 Uiso 1 1 calc R U . . .
C30 C 0.37204(15) 0.06256(12) 0.12456(12) 0.0225(3) Uani 1 1 d . . . . .
H19 H 0.4174 -0.0027 0.1171 0.027 Uiso 1 1 calc R U . . .
C31 C 0.37843(14) 0.12845(11) 0.22663(11) 0.0175(2) Uani 1 1 d . . . . .
H18 H 0.4266 0.1082 0.2893 0.021 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 C22 1.7364(13) . ?
Cl2 C24 1.7426(13) . ?
O1 C18 1.3692(15) . ?
O1 C10 1.4450(14) . ?
O2 C10 1.4113(15) . ?
O2 C19 1.4349(16) . ?
N1 C6 1.3791(16) . ?
N1 C27 1.3838(17) . ?
N1 C5 1.4614(15) . ?
C1 C2 1.379(2) . ?
C1 C16 1.381(2) . ?
C1 H1 0.9500 . ?
C2 C3 1.395(2) . ?
C2 H25 0.9500 . ?
C3 C4 1.390(2) . ?
C3 H3 0.9500 . ?
C4 C15 1.388(2) . ?
C4 C5 1.5143(18) . ?
C5 H24 0.9900 . ?
C5 H23 0.9900 . ?
C6 C7 1.3712(17) . ?
C6 H22 0.9500 . ?
C7 C26 1.4381(17) . ?
C7 C8 1.5027(16) . ?
C8 C17 1.5237(17) . ?
C8 C9 1.5387(17) . ?
C8 H17 1.0000 . ?
C9 C10 1.5221(17) . ?
C9 H10 0.9900 . ?
C9 H9 0.9900 . ?
C10 C11 1.5166(17) . ?
C11 C12 1.3900(18) . ?
C11 C21 1.3994(18) . ?
C12 C13 1.3942(18) . ?
C12 H14 0.9500 . ?
C13 C14 1.385(2) . ?
C13 H11 0.9500 . ?
C14 C20 1.390(2) . ?
C14 H2 0.9500 . ?
C15 C16 1.3934(19) . ?
C15 H4 0.9500 . ?
C16 H5 0.9500 . ?
C17 C25 1.3953(17) . ?
C17 C18 1.3970(17) . ?
C18 C22 1.4020(17) . ?
C19 H6 0.9800 . ?
C19 H7 0.9800 . ?
C19 H8 0.9800 . ?
C20 C21 1.3913(19) . ?
C20 H12 0.9500 . ?
C21 H13 0.9500 . ?
C22 C23 1.3848(18) . ?
C23 C24 1.3860(18) . ?
C23 H15 0.9500 . ?
C24 C25 1.3892(18) . ?
C25 H16 0.9500 . ?
C26 C31 1.4014(17) . ?
C26 C27 1.4190(17) . ?
C27 C28 1.3978(18) . ?
C28 C29 1.382(2) . ?
C28 H21 0.9500 . ?
C29 C30 1.405(2) . ?
C29 H20 0.9500 . ?
C30 C31 1.3838(19) . ?
C30 H19 0.9500 . ?
C31 H18 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
C18 O1 C10 114.87(9) . . ?
C10 O2 C19 114.92(10) . . ?
C6 N1 C27 108.42(10) . . ?
C6 N1 C5 125.44(11) . . ?
C27 N1 C5 125.96(11) . . ?
C2 C1 C16 120.18(14) . . ?
C2 C1 H1 119.9 . . ?
C16 C1 H1 119.9 . . ?
C1 C2 C3 120.02(15) . . ?
C1 C2 H25 120.0 . . ?
C3 C2 H25 120.0 . . ?
C4 C3 C2 120.58(15) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C15 C4 C3 118.55(13) . . ?
C15 C4 C5 120.60(12) . . ?
C3 C4 C5 120.83(13) . . ?
N1 C5 C4 113.63(10) . . ?
N1 C5 H24 108.8 . . ?
C4 C5 H24 108.8 . . ?
N1 C5 H23 108.8 . . ?
C4 C5 H23 108.8 . . ?
H24 C5 H23 107.7 . . ?
C7 C6 N1 110.54(11) . . ?
C7 C6 H22 124.7 . . ?
N1 C6 H22 124.7 . . ?
C6 C7 C26 106.37(11) . . ?
C6 C7 C8 126.88(11) . . ?
C26 C7 C8 126.74(11) . . ?
C7 C8 C17 111.74(10) . . ?
C7 C8 C9 111.66(10) . . ?
C17 C8 C9 110.31(10) . . ?
C7 C8 H17 107.6 . . ?
C17 C8 H17 107.6 . . ?
C9 C8 H17 107.6 . . ?
C10 C9 C8 110.64(10) . . ?
C10 C9 H10 109.5 . . ?
C8 C9 H10 109.5 . . ?
C10 C9 H9 109.5 . . ?
C8 C9 H9 109.5 . . ?
H10 C9 H9 108.1 . . ?
O2 C10 O1 109.38(10) . . ?
O2 C10 C11 112.78(10) . . ?
O1 C10 C11 106.26(9) . . ?
O2 C10 C9 106.60(10) . . ?
O1 C10 C9 109.06(10) . . ?
C11 C10 C9 112.72(10) . . ?
C12 C11 C21 119.26(12) . . ?
C12 C11 C10 122.21(11) . . ?
C21 C11 C10 118.51(11) . . ?
C11 C12 C13 120.32(13) . . ?
C11 C12 H14 119.8 . . ?
C13 C12 H14 119.8 . . ?
C14 C13 C12 120.17(13) . . ?
C14 C13 H11 119.9 . . ?
C12 C13 H11 119.9 . . ?
C13 C14 C20 119.96(13) . . ?
C13 C14 H2 120.0 . . ?
C20 C14 H2 120.0 . . ?
C4 C15 C16 121.05(14) . . ?
C4 C15 H4 119.5 . . ?
C16 C15 H4 119.5 . . ?
C1 C16 C15 119.62(14) . . ?
C1 C16 H5 120.2 . . ?
C15 C16 H5 120.2 . . ?
C25 C17 C18 118.90(11) . . ?
C25 C17 C8 120.16(10) . . ?
C18 C17 C8 120.93(11) . . ?
O1 C18 C17 123.25(11) . . ?
O1 C18 C22 116.91(11) . . ?
C17 C18 C22 119.83(11) . . ?
O2 C19 H6 109.5 . . ?
O2 C19 H7 109.5 . . ?
H6 C19 H7 109.5 . . ?
O2 C19 H8 109.5 . . ?
H6 C19 H8 109.5 . . ?
H7 C19 H8 109.5 . . ?
C14 C20 C21 120.01(13) . . ?
C14 C20 H12 120.0 . . ?
C21 C20 H12 120.0 . . ?
C20 C21 C11 120.27(13) . . ?
C20 C21 H13 119.9 . . ?
C11 C21 H13 119.9 . . ?
C23 C22 C18 121.31(11) . . ?
C23 C22 Cl1 119.47(10) . . ?
C18 C22 Cl1 119.21(10) . . ?
C22 C23 C24 118.12(12) . . ?
C22 C23 H15 120.9 . . ?
C24 C23 H15 120.9 . . ?
C23 C24 C25 121.70(12) . . ?
C23 C24 Cl2 119.27(10) . . ?
C25 C24 Cl2 119.03(10) . . ?
C24 C25 C17 120.08(11) . . ?
C24 C25 H16 120.0 . . ?
C17 C25 H16 120.0 . . ?
C31 C26 C27 119.10(12) . . ?
C31 C26 C7 133.84(11) . . ?
C27 C26 C7 107.05(11) . . ?
N1 C27 C28 130.56(12) . . ?
N1 C27 C26 107.62(11) . . ?
C28 C27 C26 121.80(12) . . ?
C29 C28 C27 117.59(13) . . ?
C29 C28 H21 121.2 . . ?
C27 C28 H21 121.2 . . ?
C28 C29 C30 121.53(13) . . ?
C28 C29 H20 119.2 . . ?
C30 C29 H20 119.2 . . ?
C31 C30 C29 120.84(13) . . ?
C31 C30 H19 119.6 . . ?
C29 C30 H19 119.6 . . ?
C30 C31 C26 119.11(12) . . ?
C30 C31 H18 120.4 . . ?
C26 C31 H18 120.4 . . ?

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
C16 C1 C2 C3 1.1(2) . . . . ?
C1 C2 C3 C4 -0.7(2) . . . . ?
C2 C3 C4 C15 -0.2(2) . . . . ?
C2 C3 C4 C5 178.09(14) . . . . ?
C6 N1 C5 C4 78.09(16) . . . . ?
C27 N1 C5 C4 -107.49(14) . . . . ?
C15 C4 C5 N1 -103.12(15) . . . . ?
C3 C4 C5 N1 78.65(16) . . . . ?
C27 N1 C6 C7 -0.41(14) . . . . ?
C5 N1 C6 C7 174.83(11) . . . . ?
N1 C6 C7 C26 0.44(14) . . . . ?
N1 C6 C7 C8 -178.07(11) . . . . ?
C6 C7 C8 C17 -125.60(13) . . . . ?
C26 C7 C8 C17 56.19(16) . . . . ?
C6 C7 C8 C9 110.31(14) . . . . ?
C26 C7 C8 C9 -67.90(16) . . . . ?
C7 C8 C9 C10 165.80(10) . . . . ?
C17 C8 C9 C10 40.91(13) . . . . ?
C19 O2 C10 O1 -56.98(13) . . . . ?
C19 O2 C10 C11 61.03(14) . . . . ?
C19 O2 C10 C9 -174.76(10) . . . . ?
C18 O1 C10 O2 -62.80(12) . . . . ?
C18 O1 C10 C11 175.18(10) . . . . ?
C18 O1 C10 C9 53.42(13) . . . . ?
C8 C9 C10 O2 54.50(13) . . . . ?
C8 C9 C10 O1 -63.49(13) . . . . ?
C8 C9 C10 C11 178.75(10) . . . . ?
O2 C10 C11 C12 -130.59(12) . . . . ?
O1 C10 C11 C12 -10.76(16) . . . . ?
C9 C10 C11 C12 108.63(14) . . . . ?
O2 C10 C11 C21 50.99(15) . . . . ?
O1 C10 C11 C21 170.82(11) . . . . ?
C9 C10 C11 C21 -69.78(15) . . . . ?
C21 C11 C12 C13 -0.6(2) . . . . ?
C10 C11 C12 C13 -178.98(12) . . . . ?
C11 C12 C13 C14 1.3(2) . . . . ?
C12 C13 C14 C20 -0.7(2) . . . . ?
C3 C4 C15 C16 0.5(2) . . . . ?
C5 C4 C15 C16 -177.72(12) . . . . ?
C2 C1 C16 C15 -0.8(2) . . . . ?
C4 C15 C16 C1 -0.1(2) . . . . ?
C7 C8 C17 C25 45.82(15) . . . . ?
C9 C8 C17 C25 170.66(11) . . . . ?
C7 C8 C17 C18 -135.30(12) . . . . ?
C9 C8 C17 C18 -10.46(16) . . . . ?
C10 O1 C18 C17 -22.46(16) . . . . ?
C10 O1 C18 C22 158.68(11) . . . . ?
C25 C17 C18 O1 179.01(11) . . . . ?
C8 C17 C18 O1 0.11(18) . . . . ?
C25 C17 C18 C22 -2.16(18) . . . . ?
C8 C17 C18 C22 178.94(11) . . . . ?
C13 C14 C20 C21 -0.5(2) . . . . ?
C14 C20 C21 C11 1.2(2) . . . . ?
C12 C11 C21 C20 -0.7(2) . . . . ?
C10 C11 C21 C20 177.80(12) . . . . ?
O1 C18 C22 C23 -179.02(11) . . . . ?
C17 C18 C22 C23 2.08(19) . . . . ?
O1 C18 C22 Cl1 1.87(16) . . . . ?
C17 C18 C22 Cl1 -177.03(9) . . . . ?
C18 C22 C23 C24 -0.16(19) . . . . ?
Cl1 C22 C23 C24 178.96(10) . . . . ?
C22 C23 C24 C25 -1.69(19) . . . . ?
C22 C23 C24 Cl2 177.76(10) . . . . ?
C23 C24 C25 C17 1.59(19) . . . . ?
Cl2 C24 C25 C17 -177.86(9) . . . . ?
C18 C17 C25 C24 0.37(18) . . . . ?
C8 C17 C25 C24 179.28(11) . . . . ?
C6 C7 C26 C31 -179.83(14) . . . . ?
C8 C7 C26 C31 -1.3(2) . . . . ?
C6 C7 C26 C27 -0.30(14) . . . . ?
C8 C7 C26 C27 178.22(12) . . . . ?
C6 N1 C27 C28 178.48(13) . . . . ?
C5 N1 C27 C28 3.3(2) . . . . ?
C6 N1 C27 C26 0.21(14) . . . . ?
C5 N1 C27 C26 -175.00(11) . . . . ?
C31 C26 C27 N1 179.67(11) . . . . ?
C7 C26 C27 N1 0.06(13) . . . . ?
C31 C26 C27 C28 1.21(19) . . . . ?
C7 C26 C27 C28 -178.40(12) . . . . ?
N1 C27 C28 C29 -179.42(13) . . . . ?
C26 C27 C28 C29 -1.4(2) . . . . ?
C27 C28 C29 C30 0.4(2) . . . . ?
C28 C29 C30 C31 0.7(2) . . . . ?
C29 C30 C31 C26 -0.9(2) . . . . ?
C27 C26 C31 C30 -0.08(18) . . . . ?
C7 C26 C31 C30 179.41(13) . . . . ?

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
C5 H24 Cl2 0.99 2.88 3.7745(15) 150.9 1_455
C5 H24 Cl2 0.99 2.88 3.7745(15) 150.9 1_455
C5 H24 Cl2 0.99 2.88 3.7745(15) 150.9 1_455
C5 H24 Cl2 0.99 2.88 3.7745(15) 150.9 1_455
C5 H24 Cl2 0.99 2.88 3.7745(15) 150.9 1_455
C5 H24 Cl2 0.99 2.88 3.7745(15) 150.9 1_455
C5 H24 Cl2 0.99 2.88 3.7745(15) 150.9 1_455
C5 H24 Cl2 0.99 2.88 3.7745(15) 150.9 1_455

_refine_diff_density_max         0.384
_refine_diff_density_min         -0.258
_refine_diff_density_rms         0.058

