# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2020

####################################################################### 
# 
# 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_fy-o-2
_database_code_depnum_ccdc_archive 'CCDC 1995523'
loop_
_audit_author_name
_audit_author_address
'shi yang'
; Hubei University of Science and Technology
China
;
_audit_update_record             
;
2020-04-08 deposited with the CCDC.	2020-07-27 downloaded from the CCDC.
;
_audit_creation_date             2019-01-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H17 N O2'
_chemical_formula_sum            'C18 H17 N O2'
_chemical_formula_weight         279.32
_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'
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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.7871(13)
_cell_length_b                   28.773(3)
_cell_length_c                   10.9288(12)
_cell_angle_alpha                90
_cell_angle_beta                 105.459(11)
_cell_angle_gamma                90
_cell_volume                     2966.3(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2881
_cell_measurement_temperature    293.02(10)
_cell_measurement_theta_max      73.2030
_cell_measurement_theta_min      4.4020
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.650
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.31671
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0635
_diffrn_reflns_av_unetI/netI     0.0681
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11974
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.954
_diffrn_reflns_theta_min         4.470
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      293.02(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     20.00 113.00   1.00    1.00    --   40.98  57.00  90.00   93
  2  ω     96.00 124.00   1.00    1.80    --  107.58 123.00  -4.00   28
  3  ω    112.00 178.00   1.00    1.80    --  107.58  77.00 -30.00   66
  4  ω    144.00 178.00   1.00    1.80    --  107.58  30.00-180.00   34
  5  ω    115.00 140.00   1.00    1.80    --  107.58 -77.00 -90.00   25
  6  ω     80.00 122.00   1.00    1.80    --  107.58  30.00-180.00   42
  7  ω     32.00  68.00   1.00    1.80    --  107.58 -77.00 -90.00   36
  8  ω     37.00 108.00   1.00    1.80    --  107.58 -94.00-120.00   71
  9  ω     43.00 132.00   1.00    1.80    --  107.58 -45.00   0.00   89
 10  ω     29.00 109.00   1.00    1.80    --  107.58 -94.00 -30.00   80
 11  ω    -51.00 -17.00   1.00    1.00    --  -40.98 -37.00-120.00   34
 12  ω   -115.00 -59.00   1.00    1.00    --  -40.98 -37.00-120.00   56
 13  ω    -95.00 -36.00   1.00    1.00    --  -40.98 125.00  90.00   59
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0540168000
_diffrn_orient_matrix_UB_12      0.0385907000
_diffrn_orient_matrix_UB_13      -0.0986946000
_diffrn_orient_matrix_UB_21      -0.0369305000
_diffrn_orient_matrix_UB_22      -0.0368384000
_diffrn_orient_matrix_UB_23      -0.1061333000
_diffrn_orient_matrix_UB_31      -0.1496326000
_diffrn_orient_matrix_UB_32      -0.0047920000
_diffrn_orient_matrix_UB_33      0.0192428000
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4334
_reflns_number_total             5845
_reflns_odcompleteness_completeness 99.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_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         0.457
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         5845
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1236
_refine_ls_R_factor_gt           0.0941
_refine_ls_restrained_S_all      1.089
_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)+(0.1391P)²+8.9962P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3152
_refine_ls_wR_factor_ref         0.3292
_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 Secondary CH2 refined with riding coordinates:
 C00M(H00A,H00B), C9(H9A,H9B), C17(H17A,H17B), C010(H01A,H01B)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N006(H006), C14(H14), C00G(H00G), C00I(H00I), C00K(H00K), C00P(H00P),
 C6(H6), C11(H11), C00T(H00T), C00U(H00U), C00V(H00V), C13(H13), C12(H12),
 C00Y(H00Y), C2(H2), C011(H011), C5(H5), C4(H4), C3(H3)
2.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C015(H01C,H01D,H01E)
;
_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
O2 O 0.1376(3) 0.47853(11) 0.6660(3) 0.0315(7) Uani 1 1 d . . . . .
O002 O 0.6489(3) 0.48662(10) 0.6684(3) 0.0319(7) Uani 1 1 d . . . . .
O1 O -0.0072(3) 0.50830(11) 0.7773(3) 0.0349(7) Uani 1 1 d . . . . .
O004 O 0.5044(3) 0.50835(11) 0.7890(3) 0.0358(7) Uani 1 1 d . . . . .
N1 N 0.2233(3) 0.53190(12) 0.8115(3) 0.0288(8) Uani 1 1 d . . . . .
H1 H 0.298408 0.528261 0.785853 0.035 Uiso 1 1 calc R . . . .
N006 N 0.7221(3) 0.54189(12) 0.8111(3) 0.0288(8) Uani 1 1 d . . . . .
H006 H 0.790917 0.543020 0.775996 0.035 Uiso 1 1 calc R . . . .
C007 C 0.6615(4) 0.69510(15) 0.5188(4) 0.0271(9) Uani 1 1 d . . . . .
C8 C 0.2912(4) 0.64469(15) 0.7021(4) 0.0284(9) Uani 1 1 d . . . . .
C16 C 0.1086(4) 0.50640(14) 0.7554(4) 0.0266(8) Uani 1 1 d . . . . .
C15 C 0.2284(4) 0.56451(15) 0.9104(4) 0.0282(9) Uani 1 1 d . . . . .
C00B C 0.6157(4) 0.51203(14) 0.7603(4) 0.0267(9) Uani 1 1 d . . . . .
C00C C 0.7318(4) 0.57156(15) 0.9166(4) 0.0279(9) Uani 1 1 d . . . . .
C00D C 0.8021(4) 0.64768(15) 0.7187(4) 0.0295(9) Uani 1 1 d . . . . .
C14 C 0.1648(4) 0.55452(16) 1.0068(4) 0.0315(9) Uani 1 1 d . . . . .
H14 H 0.119830 0.526080 1.007340 0.038 Uiso 1 1 calc R . . . .
C7 C 0.2272(4) 0.66701(15) 0.6116(4) 0.0301(9) Uani 1 1 d . . . . .
C00G C 0.6558(4) 0.74332(16) 0.5261(4) 0.0314(9) Uani 1 1 d . . . . .
H00G H 0.694172 0.758018 0.603387 0.038 Uiso 1 1 calc R . . . .
C00H C 0.7331(4) 0.66837(15) 0.6283(4) 0.0299(9) Uani 1 1 d . . . . .
C00I C 0.6619(4) 0.56154(16) 1.0088(4) 0.0311(9) Uani 1 1 d . . . . .
H00I H 0.604447 0.535342 1.000214 0.037 Uiso 1 1 calc R . . . .
C00J C 0.8183(4) 0.61099(15) 0.9293(4) 0.0296(9) Uani 1 1 d . . . . .
C00K C 0.6039(4) 0.67401(17) 0.4011(4) 0.0333(10) Uani 1 1 d . . . . .
H00K H 0.607856 0.641866 0.393738 0.040 Uiso 1 1 calc R . . . .
C1 C 0.1580(4) 0.69448(15) 0.5037(4) 0.0306(9) Uani 1 1 d . . . . .
C00M C 0.8936(4) 0.62413(15) 0.8294(4) 0.0304(9) Uani 1 1 d . . . . .
H00A H 0.972782 0.644309 0.867882 0.036 Uiso 1 1 calc R . . . .
H00B H 0.931604 0.596185 0.801259 0.036 Uiso 1 1 calc R . . . .
C9 C 0.3760(4) 0.61777(16) 0.8098(4) 0.0308(9) Uani 1 1 d . . . . .
H9A H 0.461412 0.635110 0.849172 0.037 Uiso 1 1 calc R . . . .
H9B H 0.404598 0.588889 0.778066 0.037 Uiso 1 1 calc R . . . .
C10 C 0.2997(4) 0.60655(15) 0.9102(4) 0.0298(9) Uani 1 1 d . . . . .
C00P C 0.5358(4) 0.74846(19) 0.3042(4) 0.0380(11) Uani 1 1 d . . . . .
H00P H 0.493930 0.766270 0.233061 0.046 Uiso 1 1 calc R . . . .
C6 C 0.0121(4) 0.70257(16) 0.4730(4) 0.0339(10) Uani 1 1 d . . . . .
H6 H -0.042020 0.689473 0.522315 0.041 Uiso 1 1 calc R . . . .
C11 C 0.3011(4) 0.63851(17) 1.0058(4) 0.0349(10) Uani 1 1 d . . . . .
H11 H 0.347378 0.666777 1.006407 0.042 Uiso 1 1 calc R . . . .
C17 C 0.0240(4) 0.44819(16) 0.6005(5) 0.0347(10) Uani 1 1 d . . . . .
H17A H -0.059677 0.466160 0.559809 0.042 Uiso 1 1 calc R . . . .
H17B H -0.000315 0.426634 0.659620 0.042 Uiso 1 1 calc R . . . .
C00T C 0.5939(4) 0.76963(17) 0.4203(5) 0.0363(10) Uani 1 1 d . . . . .
H00T H 0.591195 0.801820 0.426931 0.044 Uiso 1 1 calc R . . . .
C00U C 0.8340(5) 0.63891(16) 1.0355(4) 0.0348(10) Uani 1 1 d . . . . .
H00U H 0.892700 0.664817 1.045419 0.042 Uiso 1 1 calc R . . . .
C00V C 0.5407(4) 0.70065(19) 0.2952(4) 0.0386(11) Uani 1 1 d . . . . .
H00V H 0.501498 0.686203 0.217616 0.046 Uiso 1 1 calc R . . . .
C13 C 0.1678(4) 0.58659(18) 1.1021(4) 0.0359(10) Uani 1 1 d . . . . .
H13 H 0.125289 0.579721 1.166542 0.043 Uiso 1 1 calc R . . . .
C12 C 0.2347(5) 0.62899(18) 1.1005(5) 0.0405(11) Uani 1 1 d . . . . .
H12 H 0.234991 0.651025 1.162858 0.049 Uiso 1 1 calc R . . . .
C00Y C 0.7640(5) 0.62907(17) 1.1275(5) 0.0392(11) Uani 1 1 d . . . . .
H00Y H 0.775404 0.648317 1.197879 0.047 Uiso 1 1 calc R . . . .
C2 C 0.2358(5) 0.71430(18) 0.4281(5) 0.0400(11) Uani 1 1 d . . . . .
H2 H 0.333123 0.709239 0.447488 0.048 Uiso 1 1 calc R . . . .
C010 C 0.5476(5) 0.45096(16) 0.6123(5) 0.0362(10) Uani 1 1 d . . . . .
H01A H 0.456733 0.464735 0.570421 0.043 Uiso 1 1 calc R . . . .
H01B H 0.534462 0.429648 0.677039 0.043 Uiso 1 1 calc R . . . .
C011 C 0.6771(5) 0.59034(17) 1.1136(4) 0.0349(10) Uani 1 1 d . . . . .
H011 H 0.628976 0.583641 1.174310 0.042 Uiso 1 1 calc R . . . .
C5 C -0.0525(4) 0.72999(17) 0.3695(5) 0.0389(11) Uani 1 1 d . . . . .
H5 H -0.149644 0.735287 0.349833 0.047 Uiso 1 1 calc R . . . .
C18 C 0.0773(5) 0.42232(18) 0.5029(5) 0.0412(11) Uani 1 1 d . . . . .
H18A H 0.108720 0.444134 0.449722 0.062 Uiso 1 1 calc GR . . . .
H18B H 0.002244 0.403627 0.451815 0.062 Uiso 1 1 calc GR . . . .
H18C H 0.154945 0.402669 0.544818 0.062 Uiso 1 1 calc GR . . . .
C4 C 0.0262(5) 0.74933(18) 0.2962(5) 0.0410(11) Uani 1 1 d . . . . .
H4 H -0.017482 0.767868 0.227177 0.049 Uiso 1 1 calc R . . . .
C015 C 0.6078(5) 0.42577(18) 0.5176(5) 0.0430(11) Uani 1 1 d . . . . .
H01C H 0.628410 0.447745 0.458869 0.065 Uiso 1 1 calc GR . . . .
H01D H 0.539932 0.403516 0.472170 0.065 Uiso 1 1 calc GR . . . .
H01E H 0.693274 0.410010 0.561368 0.065 Uiso 1 1 calc GR . . . .
C3 C 0.1719(5) 0.7413(2) 0.3250(5) 0.0465(13) Uani 1 1 d . . . . .
H3 H 0.225330 0.754050 0.274657 0.056 Uiso 1 1 calc R . . . .


_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
O2 C16 1.351(5) . ?
O2 C17 1.445(5) . ?
O002 C00B 1.350(5) . ?
O002 C010 1.445(5) . ?
O1 C16 1.221(5) . ?
O004 C00B 1.216(5) . ?
N1 C16 1.344(5) . ?
N1 C15 1.423(5) . ?
N006 C00B 1.350(5) . ?
N006 C00C 1.417(5) . ?
C007 C00G 1.392(6) . ?
C007 C00H 1.438(6) . ?
C007 C00K 1.398(6) . ?
C8 C7 1.205(6) . ?
C8 C9 1.468(6) . ?
C15 C14 1.388(6) . ?
C15 C10 1.397(6) . ?
C00C C00I 1.391(6) . ?
C00C C00J 1.400(6) . ?
C00D C00H 1.196(6) . ?
C00D C00M 1.466(6) . ?
C14 C13 1.386(7) . ?
C7 C1 1.431(6) . ?
C00G C00T 1.380(6) . ?
C00I C011 1.389(6) . ?
C00J C00M 1.519(6) . ?
C00J C00U 1.386(6) . ?
C00K C00V 1.389(6) . ?
C1 C6 1.397(6) . ?
C1 C2 1.387(6) . ?
C9 C10 1.517(6) . ?
C10 C11 1.390(6) . ?
C00P C00T 1.385(7) . ?
C00P C00V 1.381(7) . ?
C6 C5 1.386(6) . ?
C11 C12 1.389(7) . ?
C17 C18 1.504(7) . ?
C00U C00Y 1.388(7) . ?
C13 C12 1.387(7) . ?
C00Y C011 1.386(7) . ?
C2 C3 1.374(7) . ?
C010 C015 1.506(7) . ?
C5 C4 1.369(7) . ?
C4 C3 1.395(7) . ?

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 115.8(3) . . ?
C00B O002 C010 115.2(3) . . ?
C16 N1 C15 124.2(3) . . ?
C00B N006 C00C 126.5(3) . . ?
C00G C007 C00H 120.2(4) . . ?
C00G C007 C00K 118.2(4) . . ?
C00K C007 C00H 121.4(4) . . ?
C7 C8 C9 176.9(4) . . ?
O1 C16 O2 123.6(4) . . ?
O1 C16 N1 126.3(4) . . ?
N1 C16 O2 110.1(3) . . ?
C14 C15 N1 120.5(4) . . ?
C14 C15 C10 120.4(4) . . ?
C10 C15 N1 119.1(4) . . ?
O004 C00B O002 123.7(4) . . ?
O004 C00B N006 126.5(4) . . ?
N006 C00B O002 109.8(3) . . ?
C00I C00C N006 121.7(4) . . ?
C00I C00C C00J 119.8(4) . . ?
C00J C00C N006 118.4(4) . . ?
C00H C00D C00M 176.7(4) . . ?
C13 C14 C15 120.5(4) . . ?
C8 C7 C1 177.0(4) . . ?
C00T C00G C007 121.0(4) . . ?
C00D C00H C007 174.9(4) . . ?
C011 C00I C00C 120.6(4) . . ?
C00C C00J C00M 121.8(4) . . ?
C00U C00J C00C 118.8(4) . . ?
C00U C00J C00M 119.4(4) . . ?
C00V C00K C007 120.5(4) . . ?
C6 C1 C7 121.2(4) . . ?
C2 C1 C7 120.3(4) . . ?
C2 C1 C6 118.5(4) . . ?
C00D C00M C00J 113.7(3) . . ?
C8 C9 C10 114.2(3) . . ?
C15 C10 C9 121.9(4) . . ?
C11 C10 C15 118.4(4) . . ?
C11 C10 C9 119.7(4) . . ?
C00V C00P C00T 119.3(4) . . ?
C5 C6 C1 120.4(4) . . ?
C12 C11 C10 121.2(4) . . ?
O2 C17 C18 106.5(4) . . ?
C00G C00T C00P 120.5(5) . . ?
C00J C00U C00Y 121.5(4) . . ?
C00P C00V C00K 120.4(4) . . ?
C14 C13 C12 119.5(4) . . ?
C13 C12 C11 119.9(5) . . ?
C011 C00Y C00U 119.5(4) . . ?
C3 C2 C1 121.2(4) . . ?
O002 C010 C015 106.5(4) . . ?
C00Y C011 C00I 119.8(4) . . ?
C4 C5 C6 120.3(4) . . ?
C5 C4 C3 120.1(4) . . ?
C2 C3 C4 119.6(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 2.561
_oxdiff_exptl_absorpt_empirical_full_min 0.477
####################################################################### 
# 
# 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_33-2
_database_code_depnum_ccdc_archive 'CCDC 1995526'
loop_
_audit_author_name
_audit_author_address
'shi Y'
; Hubei University of Science and Technology
China
;
_audit_update_record             
;
2020-04-08 deposited with the CCDC.	2020-07-27 downloaded from the CCDC.
;
_audit_creation_date             2020-04-08
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.04.02 svn.r1fbe7b6f for OlexSys, GUI svn.r6076)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H16 Cl N O2'
_chemical_formula_sum            'C18 H16 Cl N O2'
_chemical_formula_weight         313.77
_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 0.0033 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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.3932(6)
_cell_length_b                   10.0477(10)
_cell_length_c                   11.2604(10)
_cell_angle_alpha                100.487(8)
_cell_angle_beta                 104.790(7)
_cell_angle_gamma                106.520(8)
_cell_volume                     745.55(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4906
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      29.0750
_cell_measurement_theta_min      3.0230
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.263
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45234
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             328
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8435
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         1.945
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -60.00  40.00   1.00    1.00    --   11.74 -57.00 150.00  100
  2  ω    -21.00  88.00   1.00    1.00    --   11.74  77.00  60.00  109
  3  ω    -16.00  85.00   1.00    1.00    --   11.74  57.00 -60.00  101
  4  ω     34.00  99.00   1.00    1.00    --   11.74-178.00 150.00   65
  5  ω    -16.00  23.00   1.00    1.00    --   11.74  57.00-180.00   39
  6  ω    -20.00  53.00   1.00    1.00    --   11.74 -99.00 -30.00   73
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0982811000
_diffrn_orient_matrix_UB_12      -0.0506208000
_diffrn_orient_matrix_UB_13      -0.0302614000
_diffrn_orient_matrix_UB_21      -0.0390454000
_diffrn_orient_matrix_UB_22      0.0526527000
_diffrn_orient_matrix_UB_23      0.0225581000
_diffrn_orient_matrix_UB_31      -0.0043050000
_diffrn_orient_matrix_UB_32      0.0230069000
_diffrn_orient_matrix_UB_33      -0.0562680000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2354
_reflns_number_total             2621
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.232
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2621
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0336
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0382P)²+0.2861P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0803
_refine_ls_wR_factor_ref         0.0840
_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
2.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C17(H17A,H17B)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C4(H4), C14(H14), C5(H5), C3(H3), C11(H11), C13(H13), C2(H2), C12(H12)
2.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C)
;
_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 0.68047(6) 0.95723(4) 1.12245(4) 0.01825(14) Uani 1 1 d . . . . .
O2 O 0.41017(16) 0.68750(11) 0.51828(10) 0.0168(3) Uani 1 1 d . . . . .
O1 O 0.51765(17) 0.82082(12) 0.72285(10) 0.0206(3) Uani 1 1 d . . . . .
N1 N 0.33596(19) 0.57808(13) 0.66496(12) 0.0127(3) Uani 1 1 d . . . . .
C8 C 0.3336(2) 0.56385(17) 0.78774(14) 0.0127(3) Uani 1 1 d . . . . .
C10 C 0.6699(2) 0.72409(16) 0.95248(14) 0.0133(3) Uani 1 1 d . . . . .
C15 C 0.7910(2) 0.84789(17) 1.05074(14) 0.0142(3) Uani 1 1 d . . . . .
C1 C 0.2136(2) 0.44401(16) 0.57417(15) 0.0131(3) Uani 1 1 d . . . . .
C7 C 0.2173(2) 0.42814(17) 0.77522(15) 0.0141(3) Uani 1 1 d . . . . .
H7 H 0.191825 0.391576 0.841757 0.017 Uiso 1 1 calc R U . . .
C16 C 0.4303(2) 0.70765(17) 0.64169(15) 0.0142(3) Uani 1 1 d . . . . .
C4 C -0.0370(2) 0.16301(17) 0.44643(15) 0.0179(4) Uani 1 1 d . . . . .
H4 H -0.121060 0.068936 0.402006 0.021 Uiso 1 1 calc R U . . .
C14 C 0.9976(2) 0.88821(18) 1.09494(15) 0.0177(4) Uani 1 1 d . . . . .
H14 H 1.074605 0.972568 1.159909 0.021 Uiso 1 1 calc R U . . .
C6 C 0.1396(2) 0.34947(17) 0.64293(15) 0.0131(3) Uani 1 1 d . . . . .
C9 C 0.4443(2) 0.68244(17) 0.90889(15) 0.0144(3) Uani 1 1 d . . . . .
H9A H 0.396897 0.653378 0.976212 0.017 Uiso 1 1 calc R U . . .
H9B H 0.411747 0.767318 0.897876 0.017 Uiso 1 1 calc R U . . .
C5 C 0.0144(2) 0.20735(17) 0.57780(15) 0.0161(4) Uani 1 1 d . . . . .
H5 H -0.033593 0.143602 0.622268 0.019 Uiso 1 1 calc R U . . .
C3 C 0.0364(2) 0.25851(17) 0.37989(15) 0.0178(4) Uani 1 1 d . . . . .
H3 H -0.000201 0.226479 0.291446 0.021 Uiso 1 1 calc R U . . .
C11 C 0.7644(2) 0.63834(18) 0.90029(15) 0.0169(4) Uani 1 1 d . . . . .
H11 H 0.687884 0.554400 0.834767 0.020 Uiso 1 1 calc R U . . .
C13 C 1.0870(2) 0.80116(19) 1.04099(16) 0.0206(4) Uani 1 1 d . . . . .
H13 H 1.225124 0.826769 1.069649 0.025 Uiso 1 1 calc R U . . .
C2 C 0.1617(2) 0.39925(17) 0.44164(15) 0.0163(4) Uani 1 1 d . . . . .
H2 H 0.209765 0.461893 0.396330 0.020 Uiso 1 1 calc R U . . .
C17 C 0.4921(3) 0.81746(17) 0.48180(16) 0.0200(4) Uani 1 1 d . . . . .
H17A H 0.636384 0.855373 0.518720 0.024 Uiso 1 1 calc R U . . .
H17B H 0.440418 0.890863 0.512028 0.024 Uiso 1 1 calc R U . . .
C12 C 0.9707(2) 0.67560(19) 0.94408(16) 0.0206(4) Uani 1 1 d . . . . .
H12 H 1.030608 0.616410 0.908438 0.025 Uiso 1 1 calc R U . . .
C18 C 0.4312(3) 0.77681(19) 0.33872(16) 0.0233(4) Uani 1 1 d . . . . .
H18A H 0.288493 0.733897 0.303308 0.035 Uiso 1 1 calc R U . . .
H18B H 0.490379 0.708893 0.310295 0.035 Uiso 1 1 calc R U . . .
H18C H 0.475661 0.861616 0.311000 0.035 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 C15 1.7470(16) . ?
O2 C16 1.3302(19) . ?
O2 C17 1.4536(19) . ?
O1 C16 1.2034(19) . ?
N1 C8 1.4195(19) . ?
N1 C1 1.418(2) . ?
N1 C16 1.397(2) . ?
C8 C7 1.349(2) . ?
C8 C9 1.495(2) . ?
C10 C15 1.390(2) . ?
C10 C9 1.519(2) . ?
C10 C11 1.394(2) . ?
C15 C14 1.389(2) . ?
C1 C6 1.411(2) . ?
C1 C2 1.394(2) . ?
C7 H7 0.9300 . ?
C7 C6 1.432(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.381(2) . ?
C4 C3 1.396(2) . ?
C14 H14 0.9300 . ?
C14 C13 1.383(2) . ?
C6 C5 1.398(2) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C5 H5 0.9300 . ?
C3 H3 0.9300 . ?
C3 C2 1.382(2) . ?
C11 H11 0.9300 . ?
C11 C12 1.390(2) . ?
C13 H13 0.9300 . ?
C13 C12 1.387(2) . ?
C2 H2 0.9300 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.500(2) . ?
C12 H12 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 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 115.12(12) . . ?
C1 N1 C8 107.98(12) . . ?
C16 N1 C8 123.96(13) . . ?
C16 N1 C1 127.84(13) . . ?
N1 C8 C9 124.23(14) . . ?
C7 C8 N1 108.75(13) . . ?
C7 C8 C9 127.03(14) . . ?
C15 C10 C9 120.83(14) . . ?
C15 C10 C11 116.99(14) . . ?
C11 C10 C9 122.13(14) . . ?
C10 C15 Cl1 119.04(12) . . ?
C14 C15 Cl1 118.39(12) . . ?
C14 C15 C10 122.57(15) . . ?
C6 C1 N1 106.80(13) . . ?
C2 C1 N1 131.96(14) . . ?
C2 C1 C6 121.24(14) . . ?
C8 C7 H7 125.5 . . ?
C8 C7 C6 108.99(14) . . ?
C6 C7 H7 125.5 . . ?
O2 C16 N1 110.45(13) . . ?
O1 C16 O2 125.34(14) . . ?
O1 C16 N1 124.21(14) . . ?
C5 C4 H4 119.8 . . ?
C5 C4 C3 120.43(15) . . ?
C3 C4 H4 119.8 . . ?
C15 C14 H14 120.5 . . ?
C13 C14 C15 119.07(15) . . ?
C13 C14 H14 120.5 . . ?
C1 C6 C7 107.49(13) . . ?
C5 C6 C1 119.73(14) . . ?
C5 C6 C7 132.78(15) . . ?
C8 C9 C10 115.50(13) . . ?
C8 C9 H9A 108.4 . . ?
C8 C9 H9B 108.4 . . ?
C10 C9 H9A 108.4 . . ?
C10 C9 H9B 108.4 . . ?
H9A C9 H9B 107.5 . . ?
C4 C5 C6 119.01(15) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 H5 120.5 . . ?
C4 C3 H3 119.0 . . ?
C2 C3 C4 121.92(15) . . ?
C2 C3 H3 119.0 . . ?
C10 C11 H11 119.3 . . ?
C12 C11 C10 121.44(15) . . ?
C12 C11 H11 119.3 . . ?
C14 C13 H13 120.0 . . ?
C14 C13 C12 119.97(15) . . ?
C12 C13 H13 120.0 . . ?
C1 C2 H2 121.2 . . ?
C3 C2 C1 117.66(14) . . ?
C3 C2 H2 121.2 . . ?
O2 C17 H17A 110.3 . . ?
O2 C17 H17B 110.3 . . ?
O2 C17 C18 107.27(13) . . ?
H17A C17 H17B 108.5 . . ?
C18 C17 H17A 110.3 . . ?
C18 C17 H17B 110.3 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 119.95(16) . . ?
C13 C12 H12 120.0 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

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 C15 C14 C13 178.64(12) . . . . ?
N1 C8 C7 C6 -0.15(17) . . . . ?
N1 C8 C9 C10 -70.33(19) . . . . ?
N1 C1 C6 C7 0.39(16) . . . . ?
N1 C1 C6 C5 -179.46(13) . . . . ?
N1 C1 C2 C3 -179.83(15) . . . . ?
C8 N1 C1 C6 -0.48(16) . . . . ?
C8 N1 C1 C2 178.92(16) . . . . ?
C8 N1 C16 O2 179.03(13) . . . . ?
C8 N1 C16 O1 -0.7(2) . . . . ?
C8 C7 C6 C1 -0.15(17) . . . . ?
C8 C7 C6 C5 179.66(16) . . . . ?
C10 C15 C14 C13 -1.1(2) . . . . ?
C10 C11 C12 C13 -0.6(2) . . . . ?
C15 C10 C9 C8 169.01(14) . . . . ?
C15 C10 C11 C12 -0.4(2) . . . . ?
C15 C14 C13 C12 0.0(2) . . . . ?
C1 N1 C8 C7 0.39(16) . . . . ?
C1 N1 C8 C9 -179.75(14) . . . . ?
C1 N1 C16 O2 -7.2(2) . . . . ?
C1 N1 C16 O1 173.08(14) . . . . ?
C1 C6 C5 C4 -1.0(2) . . . . ?
C7 C8 C9 C10 109.50(18) . . . . ?
C7 C6 C5 C4 179.16(16) . . . . ?
C16 O2 C17 C18 -172.43(13) . . . . ?
C16 N1 C8 C7 175.24(14) . . . . ?
C16 N1 C8 C9 -4.9(2) . . . . ?
C16 N1 C1 C6 -175.07(14) . . . . ?
C16 N1 C1 C2 4.3(3) . . . . ?
C4 C3 C2 C1 -0.1(2) . . . . ?
C14 C13 C12 C11 0.8(2) . . . . ?
C6 C1 C2 C3 -0.5(2) . . . . ?
C9 C8 C7 C6 180.00(14) . . . . ?
C9 C10 C15 Cl1 -0.9(2) . . . . ?
C9 C10 C15 C14 178.76(14) . . . . ?
C9 C10 C11 C12 -177.90(14) . . . . ?
C5 C4 C3 C2 0.1(2) . . . . ?
C3 C4 C5 C6 0.5(2) . . . . ?
C11 C10 C15 Cl1 -178.47(11) . . . . ?
C11 C10 C15 C14 1.2(2) . . . . ?
C11 C10 C9 C8 -13.6(2) . . . . ?
C2 C1 C6 C7 -179.09(14) . . . . ?
C2 C1 C6 C5 1.1(2) . . . . ?
C17 O2 C16 O1 -4.0(2) . . . . ?
C17 O2 C16 N1 176.28(12) . . . . ?

_olex2_date_sample_data_collection 2019-03-22
_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 1.454
_oxdiff_exptl_absorpt_empirical_full_min 0.638
