# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# 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_120605_s3_lj
_database_code_depnum_ccdc_archive 'CCDC 2083286'
loop_
_audit_author_name
_audit_author_address
'Lijian Ma'
;Sichuan University
China
;
_audit_update_record             
;
2021-05-12 deposited with the CCDC.	2021-07-09 downloaded from the CCDC.
;
_audit_creation_date             2012-07-11
_audit_creation_method           
;
  Olex2 1.1
  (compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C H Cl3, C16 H15 N2 O2'
_chemical_formula_sum            'C17 H16 Cl3 N2 O2'
_chemical_formula_weight         386.67
_chemical_melting_point          ?
_chemical_oxdiff_formula         C20H22N2O1
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'

_space_group_crystal_system      cubic
_space_group_IT_number           230
_space_group_name_H-M_alt        'I a -3 d'
_space_group_name_Hall           '-I 4bd 2c 3'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-y+1/4, x+3/4, z+1/4'
3 '-x, -y+1/2, z'
4 'y+1/4, -x+1/4, z+3/4'
5 'x+1/4, -z+1/4, y+3/4'
6 'x, -y, -z+1/2'
7 'x+3/4, z+1/4, -y+1/4'
8 'z+3/4, y+1/4, -x+1/4'
9 '-x+1/2, y, -z'
10 '-z+1/4, y+3/4, x+1/4'
11 'z, x, y'
12 'y, z, x'
13 '-y, -z+1/2, x'
14 'z, -x, -y+1/2'
15 '-y+1/2, z, -x'
16 '-z, -x+1/2, y'
17 '-z+1/2, x, -y'
18 'y, -z, -x+1/2'
19 'y+3/4, x+1/4, -z+1/4'
20 '-y+1/4, -x+1/4, -z+1/4'
21 '-x+1/4, z+3/4, y+1/4'
22 '-x+1/4, -z+1/4, -y+1/4'
23 'z+1/4, -y+1/4, x+3/4'
24 '-z+1/4, -y+1/4, -x+1/4'
25 'x+1/2, y+1/2, z+1/2'
26 '-y+3/4, x+5/4, z+3/4'
27 '-x+1/2, -y+1, z+1/2'
28 'y+3/4, -x+3/4, z+5/4'
29 'x+3/4, -z+3/4, y+5/4'
30 'x+1/2, -y+1/2, -z+1'
31 'x+5/4, z+3/4, -y+3/4'
32 'z+5/4, y+3/4, -x+3/4'
33 '-x+1, y+1/2, -z+1/2'
34 '-z+3/4, y+5/4, x+3/4'
35 'z+1/2, x+1/2, y+1/2'
36 'y+1/2, z+1/2, x+1/2'
37 '-y+1/2, -z+1, x+1/2'
38 'z+1/2, -x+1/2, -y+1'
39 '-y+1, z+1/2, -x+1/2'
40 '-z+1/2, -x+1, y+1/2'
41 '-z+1, x+1/2, -y+1/2'
42 'y+1/2, -z+1/2, -x+1'
43 'y+5/4, x+3/4, -z+3/4'
44 '-y+3/4, -x+3/4, -z+3/4'
45 '-x+3/4, z+5/4, y+3/4'
46 '-x+3/4, -z+3/4, -y+3/4'
47 'z+3/4, -y+3/4, x+5/4'
48 '-z+3/4, -y+3/4, -x+3/4'
49 '-x, -y, -z'
50 'y-1/4, -x-3/4, -z-1/4'
51 'x, y-1/2, -z'
52 '-y-1/4, x-1/4, -z-3/4'
53 '-x-1/4, z-1/4, -y-3/4'
54 '-x, y, z-1/2'
55 '-x-3/4, -z-1/4, y-1/4'
56 '-z-3/4, -y-1/4, x-1/4'
57 'x-1/2, -y, z'
58 'z-1/4, -y-3/4, -x-1/4'
59 '-z, -x, -y'
60 '-y, -z, -x'
61 'y, z-1/2, -x'
62 '-z, x, y-1/2'
63 'y-1/2, -z, x'
64 'z, x-1/2, -y'
65 'z-1/2, -x, y'
66 '-y, z, x-1/2'
67 '-y-3/4, -x-1/4, z-1/4'
68 'y-1/4, x-1/4, z-1/4'
69 'x-1/4, -z-3/4, -y-1/4'
70 'x-1/4, z-1/4, y-1/4'
71 '-z-1/4, y-1/4, -x-3/4'
72 'z-1/4, y-1/4, x-1/4'
73 '-x+1/2, -y+1/2, -z+1/2'
74 'y+1/4, -x-1/4, -z+1/4'
75 'x+1/2, y, -z+1/2'
76 '-y+1/4, x+1/4, -z-1/4'
77 '-x+1/4, z+1/4, -y-1/4'
78 '-x+1/2, y+1/2, z'
79 '-x-1/4, -z+1/4, y+1/4'
80 '-z-1/4, -y+1/4, x+1/4'
81 'x, -y+1/2, z+1/2'
82 'z+1/4, -y-1/4, -x+1/4'
83 '-z+1/2, -x+1/2, -y+1/2'
84 '-y+1/2, -z+1/2, -x+1/2'
85 'y+1/2, z, -x+1/2'
86 '-z+1/2, x+1/2, y'
87 'y, -z+1/2, x+1/2'
88 'z+1/2, x, -y+1/2'
89 'z, -x+1/2, y+1/2'
90 '-y+1/2, z+1/2, x'
91 '-y-1/4, -x+1/4, z+1/4'
92 'y+1/4, x+1/4, z+1/4'
93 'x+1/4, -z-1/4, -y+1/4'
94 'x+1/4, z+1/4, y+1/4'
95 '-z+1/4, y+1/4, -x-1/4'
96 'z+1/4, y+1/4, x+1/4'

_cell_length_a                   35.7725(6)
_cell_length_b                   35.7725(6)
_cell_length_c                   35.7725(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     45776.9(13)
_cell_formula_units_Z            96
_cell_measurement_reflns_used    2978
_cell_measurement_temperature    135.00(10)
_cell_measurement_theta_max      28.8981
_cell_measurement_theta_min      2.8976
_exptl_absorpt_coefficient_mu    0.492
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             19104
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.25
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0796
_diffrn_reflns_av_unetI/netI     0.0943
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18217
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.90
_diffrn_ambient_temperature      135.00(10)
_diffrn_detector_area_resol_mean 16.0874
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -50.00    0.40   0.6000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.8924  113.0000  174.0000 84
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0189847000
_diffrn_orient_matrix_UB_12      -0.0030786000
_diffrn_orient_matrix_UB_13      -0.0048322000
_diffrn_orient_matrix_UB_21      0.0013121000
_diffrn_orient_matrix_UB_22      0.0186172000
_diffrn_orient_matrix_UB_23      -0.0067001000
_diffrn_orient_matrix_UB_31      0.0055620000
_diffrn_orient_matrix_UB_32      0.0060950000
_diffrn_orient_matrix_UB_33      0.0180255000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_source_current           n/a
_diffrn_source_voltage           n/a
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                1539
_reflns_number_total             3357
_reflns_odcompleteness_completeness 99.48
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.483
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         3357
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1618
_refine_ls_R_factor_gt           0.0847
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1207P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2180
_refine_ls_wR_factor_ref         0.2635
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.86880(5) 0.51051(5) 0.03530(5) 0.0731(6) Uani 1 1 d . . .
Cl2 Cl 0.89193(6) 0.43464(6) 0.02124(5) 0.0874(7) Uani 1 1 d . . .
Cl3 Cl 0.81393(5) 0.45143(5) 0.03462(5) 0.0763(6) Uani 1 1 d . . .
O1 O 0.66194(13) 0.64317(15) -0.05402(15) 0.0945(18) Uani 1 1 d . B .
O2 O 0.7257(2) 0.6744(2) -0.0265(3) 0.073(2) Uani 0.690(12) 1 d P A 1
N1 N 0.62935(13) 0.68002(13) -0.00094(13) 0.0506(12) Uani 1 1 d . . .
H1 H 0.6499 0.6813 -0.0134 0.061 Uiso 1 1 calc R . .
N2 N 0.57258(13) 0.66044(14) 0.01605(14) 0.0561(13) Uani 1 1 d . . .
C1 C 0.61957(16) 0.70209(17) 0.02881(16) 0.0526(15) Uani 1 1 d . . .
C2 C 0.58425(17) 0.68993(17) 0.03905(17) 0.0569(16) Uani 1 1 d . . .
C3 C 0.56535(19) 0.7066(2) 0.06914(19) 0.0710(19) Uani 1 1 d . . .
H3 H 0.5415 0.6989 0.0761 0.085 Uiso 1 1 calc R . .
C4 C 0.58395(17) 0.7351(2) 0.08812(19) 0.0676(19) Uani 1 1 d . . .
H4 H 0.5727 0.7462 0.1088 0.081 Uiso 1 1 calc R . .
C5 C 0.61892(19) 0.74698(19) 0.07656(19) 0.0680(19) Uani 1 1 d . . .
H5 H 0.6302 0.7666 0.0893 0.082 Uiso 1 1 calc R . .
C6 C 0.63732(17) 0.73123(19) 0.04751(19) 0.0652(18) Uani 1 1 d . . .
H6 H 0.6609 0.7395 0.0403 0.078 Uiso 1 1 calc R . .
C7 C 0.60036(17) 0.65547(17) -0.00735(18) 0.0545(16) Uani 1 1 d . . .
C8 C 0.60125(17) 0.62732(16) -0.03699(16) 0.0511(15) Uani 1 1 d . . .
C9 C 0.63197(18) 0.62040(17) -0.06061(18) 0.0568(16) Uani 1 1 d . . .
C10 C 0.6298(2) 0.59439(19) -0.08863(19) 0.0681(19) Uani 1 1 d . . .
H10 H 0.6507 0.5901 -0.1036 0.082 Uiso 1 1 calc R . .
C11 C 0.5984(3) 0.57486(19) -0.0951(2) 0.081(2) Uani 1 1 d . . .
H11 H 0.5974 0.5577 -0.1146 0.097 Uiso 1 1 calc R . .
C12 C 0.5679(2) 0.5804(2) -0.0731(2) 0.095(2) Uani 1 1 d . . .
H12 H 0.5460 0.5672 -0.0777 0.114 Uiso 1 1 calc R . .
C13 C 0.5692(2) 0.6063(2) -0.0429(2) 0.076(2) Uani 1 1 d . . .
H13 H 0.5486 0.6091 -0.0273 0.091 Uiso 1 1 calc R . .
C14 C 0.6967(2) 0.6364(2) -0.0723(2) 0.080(2) Uani 1 1 d . . .
H14A H 0.6927 0.6324 -0.0988 0.096 Uiso 0.664(12) 1 calc PR B 1
H14B H 0.7086 0.6143 -0.0620 0.096 Uiso 0.664(12) 1 calc PR B 1
H14C H 0.6969 0.6475 -0.0971 0.096 Uiso 0.336(12) 1 calc PR B 2
H14D H 0.7013 0.6098 -0.0746 0.096 Uiso 0.336(12) 1 calc PR B 2
C15 C 0.7215(3) 0.6710(3) -0.0660(3) 0.062(3) Uani 0.664(12) 1 d P A 1
H15A H 0.7457 0.6677 -0.0779 0.074 Uiso 0.664(12) 1 calc PR B 1
H15B H 0.7098 0.6932 -0.0763 0.074 Uiso 0.664(12) 1 calc PR B 1
C16 C 0.7460(3) 0.7081(2) -0.0194(2) 0.100(3) Uani 1 1 d . . .
H16A H 0.7689 0.7085 -0.0338 0.120 Uiso 0.690(12) 1 calc PR A 1
H16B H 0.7311 0.7297 -0.0260 0.120 Uiso 0.690(12) 1 calc PR A 1
H16C H 0.7681 0.6980 -0.0315 0.120 Uiso 0.310(12) 1 calc PR A 2
H16D H 0.7446 0.7341 -0.0267 0.120 Uiso 0.310(12) 1 calc PR A 2
C17 C 0.85627(19) 0.46835(18) 0.01462(17) 0.0650(18) Uani 1 1 d . . .
H17 H 0.8525 0.4723 -0.0122 0.078 Uiso 1 1 calc R . .
O2A O 0.7113(6) 0.6881(5) -0.0387(6) 0.073(2) Uani 0.310(12) 1 d P A 2
C15A C 0.7246(6) 0.6538(7) -0.0487(7) 0.062(3) Uani 0.336(12) 1 d P A 2
H15C H 0.7289 0.6387 -0.0266 0.074 Uiso 0.336(12) 1 calc PR B 2
H15D H 0.7480 0.6563 -0.0621 0.074 Uiso 0.336(12) 1 calc PR B 2


_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 C17 1.739(7) . ?
Cl2 C17 1.771(7) . ?
Cl3 C17 1.781(7) . ?
O1 C9 1.367(8) . ?
O1 C14 1.426(8) . ?
O2 C15 1.427(15) . ?
O2 C16 1.430(11) . ?
N1 H1 0.8600 . ?
N1 C1 1.370(7) . ?
N1 C7 1.378(7) . ?
N2 C2 1.402(7) . ?
N2 C7 1.311(7) . ?
C1 C2 1.386(8) . ?
C1 C6 1.392(8) . ?
C2 C3 1.404(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.394(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.384(9) . ?
C5 H5 0.9300 . ?
C5 C6 1.353(9) . ?
C6 H6 0.9300 . ?
C7 C8 1.463(8) . ?
C8 C9 1.408(8) . ?
C8 C13 1.389(8) . ?
C9 C10 1.370(9) . ?
C10 H10 0.9300 . ?
C10 C11 1.345(10) . ?
C11 H11 0.9300 . ?
C11 C12 1.360(10) . ?
C12 H12 0.9300 . ?
C12 C13 1.421(10) . ?
C13 H13 0.9300 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
C14 H14D 0.9700 . ?
C14 C15 1.539(13) . ?
C14 C15A 1.45(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C16 1.416(16) 9_655 ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 H16C 0.9700 . ?
C16 H16D 0.9700 . ?
C16 O2A 1.59(2) . ?
C17 H17 0.9800 . ?
O2A C15A 1.36(3) . ?
C15A H15C 0.9700 . ?
C15A H15D 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
C9 O1 C14 120.3(6) . . ?
C15 O2 C16 107.4(7) . . ?
C1 N1 H1 126.1 . . ?
C1 N1 C7 107.7(5) . . ?
C7 N1 H1 126.1 . . ?
C7 N2 C2 104.5(5) . . ?
N1 C1 C2 104.9(5) . . ?
N1 C1 C6 133.5(6) . . ?
C2 C1 C6 121.6(6) . . ?
N2 C2 C3 128.8(6) . . ?
C1 C2 N2 110.7(5) . . ?
C1 C2 C3 120.6(6) . . ?
C2 C3 H3 121.5 . . ?
C4 C3 C2 117.0(6) . . ?
C4 C3 H3 121.5 . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.7(6) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 118.6 . . ?
C6 C5 C4 122.8(6) . . ?
C6 C5 H5 118.6 . . ?
C1 C6 H6 121.3 . . ?
C5 C6 C1 117.3(6) . . ?
C5 C6 H6 121.3 . . ?
N1 C7 C8 122.9(6) . . ?
N2 C7 N1 112.2(6) . . ?
N2 C7 C8 124.9(6) . . ?
C9 C8 C7 125.0(6) . . ?
C13 C8 C7 117.8(6) . . ?
C13 C8 C9 117.2(6) . . ?
O1 C9 C8 113.8(5) . . ?
O1 C9 C10 125.1(6) . . ?
C10 C9 C8 121.0(6) . . ?
C9 C10 H10 119.1 . . ?
C11 C10 C9 121.8(7) . . ?
C11 C10 H10 119.1 . . ?
C10 C11 H11 120.2 . . ?
C10 C11 C12 119.6(7) . . ?
C12 C11 H11 120.2 . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.6(8) . . ?
C13 C12 H12 119.7 . . ?
C8 C13 C12 119.7(7) . . ?
C8 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
O1 C14 H14A 110.2 . . ?
O1 C14 H14B 110.2 . . ?
O1 C14 H14C 110.7 . . ?
O1 C14 H14D 110.7 . . ?
O1 C14 C15 107.4(7) . . ?
O1 C14 C15A 105.1(10) . . ?
H14A C14 H14B 108.5 . . ?
H14A C14 H14C 33.7 . . ?
H14A C14 H14D 78.4 . . ?
H14B C14 H14C 132.7 . . ?
H14B C14 H14D 32.7 . . ?
H14C C14 H14D 108.8 . . ?
C15 C14 H14A 110.2 . . ?
C15 C14 H14B 110.2 . . ?
C15 C14 H14C 78.6 . . ?
C15 C14 H14D 134.7 . . ?
C15A C14 H14A 137.3 . . ?
C15A C14 H14B 80.0 . . ?
C15A C14 H14C 110.7 . . ?
C15A C14 H14D 110.7 . . ?
C15A C14 C15 34.1(8) . . ?
O2 C15 C14 105.8(8) . . ?
O2 C15 H15A 110.6 . . ?
O2 C15 H15B 110.6 . . ?
C14 C15 H15A 110.6 . . ?
C14 C15 H15B 110.6 . . ?
H15A C15 H15B 108.7 . . ?
O2 C16 H16A 110.5 . . ?
O2 C16 H16B 110.5 . . ?
O2 C16 H16C 91.2 . . ?
O2 C16 H16D 137.4 . . ?
O2 C16 O2A 31.6(6) . . ?
C16 C16 O2 106.0(6) 9_655 . ?
C16 C16 H16A 110.5 9_655 . ?
C16 C16 H16B 110.5 9_655 . ?
C16 C16 H16C 105.9 9_655 . ?
C16 C16 H16D 105.9 9_655 . ?
C16 C16 O2A 125.7(10) 9_655 . ?
H16A C16 H16B 108.7 . . ?
H16A C16 H16C 23.1 . . ?
H16A C16 H16D 83.3 . . ?
H16B C16 H16C 129.4 . . ?
H16B C16 H16D 30.4 . . ?
H16C C16 H16D 106.2 . . ?
O2A C16 H16A 115.9 . . ?
O2A C16 H16B 79.8 . . ?
O2A C16 H16C 105.9 . . ?
O2A C16 H16D 105.9 . . ?
Cl1 C17 Cl2 110.4(4) . . ?
Cl1 C17 Cl3 110.1(3) . . ?
Cl1 C17 H17 109.1 . . ?
Cl2 C17 Cl3 109.1(3) . . ?
Cl2 C17 H17 109.1 . . ?
Cl3 C17 H17 109.1 . . ?
C15A O2A C16 104.2(18) . . ?
C14 C15A H15C 110.2 . . ?
C14 C15A H15D 110.2 . . ?
O2A C15A C14 107.4(17) . . ?
O2A C15A H15C 110.2 . . ?
O2A C15A H15D 110.2 . . ?
H15C C15A H15D 108.5 . . ?

