# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_20180723wuzijun
_database_code_depnum_ccdc_archive 'CCDC 1858695'
_audit_update_record             
;
2018-07-27 deposited with the CCDC.
2018-12-26 downloaded from the CCDC.
;
_audit_creation_date             2018-07-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H17 Cl N2 O3'
_chemical_formula_sum            'C17 H17 Cl N2 O3'
_chemical_formula_weight         332.77
_chemical_absolute_configuration rm
_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      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                   7.59900(10)
_cell_length_b                   10.24900(10)
_cell_length_c                   10.48800(10)
_cell_angle_alpha                90
_cell_angle_beta                 109.1000(10)
_cell_angle_gamma                90
_cell_volume                     771.861(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9866
_cell_measurement_temperature    100.3(7)
_cell_measurement_theta_max      71.1000
_cell_measurement_theta_min      4.2780
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.342
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81086
_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            'clear light colourless'
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             348
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.32
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11126
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.200
_diffrn_reflns_theta_min         4.461
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.3(7)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2137
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -40.00 -13.00   1.00    1.00    --  -40.81 -57.00  90.00   27
  2  ω   -113.00 -41.00   1.00    1.00    --  -40.81 -57.00  90.00   72
  3  ω    -72.00   4.00   1.00    1.00    --  -40.81  77.00  30.00   76
  4  ω     10.00  35.00   1.00    1.00    --  -40.81  77.00  30.00   25
  5  ω     20.00 108.00   1.00    1.00    --  100.91 -95.00-150.00   88
  6  ω     82.00 173.00   1.00    1.00    --  100.91  61.00   0.00   91
  7  ω     31.00 114.00   1.00    1.00    --  100.91 -45.00-150.00   83
  8  ω    115.00 166.00   1.00    1.00    --  100.91 125.00 -90.00   51
  9  ω    119.00 170.00   1.00    1.00    --  100.91  15.00 -30.00   51
 10  ω    -60.00  27.00   1.00    1.00    --  -40.81  57.00-120.00   87
 11  ω     38.00 106.00   1.00    1.00    --   40.81  38.00 -30.00   68
 12  ω     81.00 113.00   1.00    1.00    --  100.29-125.00 -30.00   32
 13  ω     76.00 159.00   1.00    1.00    --  100.29  45.00  60.00   83
 14  ω     69.00 117.00   1.00    1.00    --  100.29-125.00 150.00   48
 15  ω     62.00 120.00   1.00    1.00    --  100.29 -30.00   0.00   58
 16  ω     98.00 124.00   1.00    1.00    --  100.29 125.00  60.00   26
 17  ω     30.00 125.00   1.00    1.00    --  100.29 -77.00 -30.00   95
 18  ω    -44.00 -13.00   1.00    1.00    --  -40.81 -57.00 -90.00   31
 19  ω   -108.00 -67.00   1.00    1.00    --  -40.81 -57.00 -90.00   41
 20  ω     65.00  97.00   1.00    1.00    --   40.81-125.00 -90.00   32
 21  ω      8.00  33.00   1.00    1.00    --   42.00  82.00  94.18   25
 22  ω     11.00  37.00   1.00    1.00    --   46.00  84.00 -39.89   26
 23  ω     16.00  44.00   1.00    1.00    --   50.00  81.00 147.30   28
 24  ω     17.00  42.00   1.00    1.00    --   50.00  80.00-141.21   25
 25  ω     27.00  53.00   1.00    1.00    --   58.00  76.00  19.51   26
 26  ω     29.00  61.00   1.00    1.00    --   58.00  76.00 114.13   32
 27  ω     89.00 115.00   1.00    1.00    --   58.00  76.00 114.13   26
 28  ω     32.00  70.00   1.00    1.00    --   62.00  75.00-174.21   38
 29  ω    102.00 129.00   1.00    1.00    --   62.00  75.00-174.21   27
 30  ω     32.00  58.00   1.00    1.00    --   62.00  77.00 -41.44   26
 31  ω     36.00  64.00   1.00    1.00    --   62.00  76.00 131.53   28
 32  ω    113.00 138.00   1.00    1.00    --   62.00  76.00-108.38   25
 33  ω     30.00  59.00   1.00    1.00    --   62.00  76.00-108.38   29
 34  ω     34.00  60.00   1.00    1.00    --   66.00  75.00 -77.68   26
 35  ω     33.00  74.00   1.00    1.00    --   66.00  77.00  46.42   41
 36  ω    111.00 137.00   1.00    1.00    --   66.00  75.00 -77.68   26
 37  ω     47.00  73.00   1.00    1.00    --   78.00  71.00 -29.61   26
 38  ω     68.00 144.00   1.00    1.00    --  100.29  77.00 120.00   76
 39  ω     81.00 164.00   1.00    1.00    --  100.29  61.00-150.00   83
 40  ω     68.00 130.00   1.00    1.00    --  100.29  77.00 -90.00   62
 41  ω     68.00  94.00   1.00    1.00    --  100.29  77.00 -60.00   26
 42  ω     69.00  95.00   1.00    1.00    --  100.29  77.00   0.00   26
 43  ω     69.00 120.00   1.00    1.00    --  100.29  77.00  90.00   51
 44  ω     68.00  94.00   1.00    1.00    --  100.29  77.00  30.00   26
 45  ω     69.00 120.00   1.00    1.00    --  100.29  77.00-120.00   51
 46  ω    145.00 171.00   1.00    1.00    --  100.29  77.00-180.00   26
 47  ω     68.00  94.00   1.00    1.00    --  100.29  77.00-180.00   26
 48  ω     68.00  94.00   1.00    1.00    --  100.29  77.00 -30.00   26
 49  ω     73.00  99.00   1.00    1.00    --  100.29  61.00-120.00   26
 50  ω    101.00 164.00   1.00    1.00    --  100.29  77.00 150.00   63
 51  ω     70.00  96.00   1.00    1.00    --  100.29  77.00  60.00   26
 52  ω     68.00  96.00   1.00    1.00    --  100.29  77.00 150.00   28
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1979109000
_diffrn_orient_matrix_UB_12      -0.0532133000
_diffrn_orient_matrix_UB_13      0.0245912000
_diffrn_orient_matrix_UB_21      -0.0059431000
_diffrn_orient_matrix_UB_22      0.0499623000
_diffrn_orient_matrix_UB_23      -0.1398756000
_diffrn_orient_matrix_UB_31      0.0825344000
_diffrn_orient_matrix_UB_32      0.1314178000
_diffrn_orient_matrix_UB_33      0.0632272000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.864
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.970
_reflns_number_gt                2941
_reflns_number_total             2950
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     64.99
_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         0.160
_refine_diff_density_min         -0.262
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details 
;
 Flack x determined using 1352 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.005(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         2950
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0245
_refine_ls_R_factor_gt           0.0244
_refine_ls_restrained_S_all      1.087
_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)+(0.0360P)²+0.1680P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0628
_refine_ls_wR_factor_ref         0.0629
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Riding coordinates:
 N1(H1)
2.b Ternary CH refined with riding coordinates:
 C11(H11)
2.c Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B)
2.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C8(H8)
2.e Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.80530(8) 0.67760(6) 0.73306(6) 0.03603(16) Uani 1 1 d . . . . .
O1 O -0.17615(19) 0.31522(15) 0.35344(13) 0.0204(3) Uani 1 1 d . . . . .
O2 O -0.07351(19) 0.48879(14) 0.26699(13) 0.0171(3) Uani 1 1 d . . . . .
O3 O 0.19946(18) 0.61762(14) 0.43303(13) 0.0152(3) Uani 1 1 d . . . . .
N1 N 0.0896(2) 0.33093(15) 0.58474(15) 0.0126(3) Uani 1 1 d . . . . .
H1 H -0.0014 0.2764 0.5622 0.015 Uiso 1 1 d R . . . .
N2 N 0.0714(2) 0.43126(16) 0.48532(15) 0.0128(3) Uani 1 1 d . . . . .
C1 C 0.1284(2) 0.37962(18) 0.71708(18) 0.0123(4) Uani 1 1 d . . . . .
C2 C 0.0531(2) 0.31494(19) 0.80677(19) 0.0144(4) Uani 1 1 d . . . . .
H2 H -0.0261 0.2439 0.7778 0.017 Uiso 1 1 calc R . . . .
C3 C 0.0987(3) 0.3586(2) 0.93637(19) 0.0164(4) Uani 1 1 d . . . . .
H3 H 0.0525 0.3152 0.9965 0.020 Uiso 1 1 calc R . . . .
C4 C 0.2158(3) 0.4696(2) 0.98157(18) 0.0144(4) Uani 1 1 d . . . . .
C5 C 0.2559(3) 0.5182(2) 1.11436(19) 0.0175(4) Uani 1 1 d . . . . .
H5 H 0.2077 0.4761 1.1742 0.021 Uiso 1 1 calc R . . . .
C6 C 0.3653(3) 0.6270(2) 1.1557(2) 0.0184(4) Uani 1 1 d . . . . .
H6 H 0.3882 0.6594 1.2425 0.022 Uiso 1 1 calc R . . . .
C7 C 0.4427(3) 0.6894(2) 1.06701(19) 0.0167(4) Uani 1 1 d . . . . .
H7 H 0.5176 0.7626 1.0959 0.020 Uiso 1 1 calc R . . . .
C8 C 0.4089(3) 0.64344(18) 0.93806(19) 0.0142(4) Uani 1 1 d . . . . .
H8 H 0.4629 0.6850 0.8812 0.017 Uiso 1 1 calc R . . . .
C9 C 0.2922(2) 0.53304(19) 0.89048(18) 0.0127(4) Uani 1 1 d . . . . .
C10 C 0.2490(2) 0.48298(19) 0.75687(18) 0.0117(4) Uani 1 1 d . . . . .
C11 C 0.3377(2) 0.53217(18) 0.65634(17) 0.0115(3) Uani 1 1 d . . . . .
H11 H 0.3806 0.6217 0.6809 0.014 Uiso 1 1 calc R . . . .
C12 C 0.5086(2) 0.44706(18) 0.66182(18) 0.0140(4) Uani 1 1 d . . . . .
H12A H 0.5975 0.4511 0.7524 0.017 Uiso 1 1 calc R . . . .
H12B H 0.4682 0.3571 0.6443 0.017 Uiso 1 1 calc R . . . .
C13 C 0.6077(3) 0.4867(2) 0.5621(2) 0.0189(4) Uani 1 1 d . . . . .
H13A H 0.7194 0.4342 0.5798 0.023 Uiso 1 1 calc R . . . .
H13B H 0.5270 0.4662 0.4715 0.023 Uiso 1 1 calc R . . . .
C14 C 0.6616(3) 0.6288(2) 0.5664(2) 0.0248(5) Uani 1 1 d . . . . .
H14A H 0.5498 0.6819 0.5384 0.030 Uiso 1 1 calc R . . . .
H14B H 0.7287 0.6437 0.5034 0.030 Uiso 1 1 calc R . . . .
C15 C 0.1992(2) 0.53343(18) 0.51482(17) 0.0115(3) Uani 1 1 d . . . . .
C16 C -0.0715(3) 0.40557(19) 0.36329(19) 0.0140(4) Uani 1 1 d . . . . .
C17 C -0.2105(3) 0.4585(2) 0.13698(19) 0.0204(4) Uani 1 1 d . . . . .
H17A H -0.2026 0.5218 0.0716 0.031 Uiso 1 1 calc GR . . . .
H17B H -0.3329 0.4606 0.1446 0.031 Uiso 1 1 calc GR . . . .
H17C H -0.1864 0.3732 0.1088 0.031 Uiso 1 1 calc GR . . . .


_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 C14 1.803(2) . ?
O1 C16 1.203(2) . ?
O2 C16 1.318(2) . ?
O2 C17 1.453(2) . ?
O3 C15 1.217(2) . ?
N1 H1 0.8600 . ?
N1 N2 1.438(2) . ?
N1 C1 1.412(2) . ?
N2 C15 1.392(2) . ?
N2 C16 1.406(2) . ?
C1 C2 1.416(3) . ?
C1 C10 1.373(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.364(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.426(3) . ?
C4 C5 1.415(3) . ?
C4 C9 1.427(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.373(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.407(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.375(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.423(3) . ?
C9 C10 1.426(3) . ?
C10 C11 1.512(2) . ?
C11 H11 0.9800 . ?
C11 C12 1.550(2) . ?
C11 C15 1.513(2) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.530(3) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.509(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?

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
C16 O2 C17 113.97(15) . . ?
N2 N1 H1 112.8 . . ?
C1 N1 H1 112.9 . . ?
C1 N1 N2 113.54(15) . . ?
C15 N2 N1 118.80(14) . . ?
C15 N2 C16 128.15(15) . . ?
C16 N2 N1 112.87(15) . . ?
N1 C1 C2 119.20(16) . . ?
C10 C1 N1 118.37(16) . . ?
C10 C1 C2 122.27(16) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 C1 118.82(18) . . ?
C3 C2 H2 120.6 . . ?
C2 C3 H3 119.3 . . ?
C2 C3 C4 121.39(17) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 C9 119.15(17) . . ?
C5 C4 C3 121.21(17) . . ?
C5 C4 C9 119.64(18) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.68(18) . . ?
C6 C5 H5 119.7 . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C7 120.07(18) . . ?
C7 C6 H6 120.0 . . ?
C6 C7 H7 119.7 . . ?
C8 C7 C6 120.69(18) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 H8 119.6 . . ?
C7 C8 C9 120.81(17) . . ?
C9 C8 H8 119.6 . . ?
C8 C9 C4 118.09(17) . . ?
C8 C9 C10 123.16(17) . . ?
C10 C9 C4 118.75(17) . . ?
C1 C10 C9 119.47(16) . . ?
C1 C10 C11 116.79(16) . . ?
C9 C10 C11 123.63(16) . . ?
C10 C11 H11 108.4 . . ?
C10 C11 C12 110.23(15) . . ?
C10 C11 C15 111.17(14) . . ?
C12 C11 H11 108.4 . . ?
C15 C11 H11 108.4 . . ?
C15 C11 C12 110.30(14) . . ?
C11 C12 H12A 108.6 . . ?
C11 C12 H12B 108.6 . . ?
H12A C12 H12B 107.6 . . ?
C13 C12 C11 114.76(15) . . ?
C13 C12 H12A 108.6 . . ?
C13 C12 H12B 108.6 . . ?
C12 C13 H13A 108.5 . . ?
C12 C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
C14 C13 C12 115.16(17) . . ?
C14 C13 H13A 108.5 . . ?
C14 C13 H13B 108.5 . . ?
Cl1 C14 H14A 109.3 . . ?
Cl1 C14 H14B 109.3 . . ?
C13 C14 Cl1 111.68(15) . . ?
C13 C14 H14A 109.3 . . ?
C13 C14 H14B 109.3 . . ?
H14A C14 H14B 107.9 . . ?
O3 C15 N2 122.58(16) . . ?
O3 C15 C11 122.43(17) . . ?
N2 C15 C11 114.99(15) . . ?
O1 C16 O2 126.19(18) . . ?
O1 C16 N2 120.95(17) . . ?
O2 C16 N2 112.86(16) . . ?
O2 C17 H17A 109.5 . . ?
O2 C17 H17B 109.5 . . ?
O2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

_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 1.408
_oxdiff_exptl_absorpt_empirical_full_min 0.765
