# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# 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_exp_687-ak-dns-59
_database_code_depnum_ccdc_archive 'CCDC 2068507'
loop_
_audit_author_name
_audit_author_address
'Krishnan Rangan'
;BITS Pilani Hyderabad Campus
India
;
_audit_update_record             
;
2021-03-07 deposited with the CCDC.	2021-05-04 downloaded from the CCDC.
;
_audit_creation_date             2020-10-16
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H16 N2 O2'
_chemical_formula_sum            'C19 H16 N2 O2'
_chemical_formula_weight         304.34
_chemical_absolute_configuration unk
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C19 H16 N2 O2'
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           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                   12.4146(6)
_cell_length_b                   9.1711(5)
_cell_length_c                   13.5882(8)
_cell_angle_alpha                90
_cell_angle_beta                 105.086(5)
_cell_angle_gamma                90
_cell_volume                     1493.77(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3818
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      78.5990
_cell_measurement_theta_min      4.3000
_shelx_estimated_absorpt_T_max   0.972
_shelx_estimated_absorpt_T_min   0.900
_exptl_absorpt_coefficient_mu    0.716
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53230
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.80a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0685
_diffrn_reflns_av_unetI/netI     0.0914
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8879
_diffrn_reflns_point_group_measured_fraction_full 0.710
_diffrn_reflns_point_group_measured_fraction_max 0.669
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.599
_diffrn_reflns_theta_min         3.369
_diffrn_ambient_temperature      93(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -55.00  18.00   0.50    2.10    --    0.00 -37.00-150.00  146
  2  ω    -44.00 -16.00   0.50    2.10    --    0.00 -37.00 -60.00   56
  3  ω      0.00  25.00   0.50    2.10    --    0.00 -82.00-150.00   50
  4  ω    -88.00 -37.00   0.50    2.10    --    0.00 -82.00-150.00  102
  5  ω     33.00 139.00   0.50    8.41    --  107.20 -82.00-150.00  212
  6  ω     81.00 150.00   0.50    8.41    --  107.20  15.00  30.00  138
  7  ω     24.00 126.00   0.50    8.41    --  107.20 -30.00 -90.00  204
  8  ω    104.00 131.00   0.50    8.41    --  107.20 -82.00-120.00   54
  9  ω     89.00 130.00   0.50    8.41    --  107.20 -82.00 -90.00   82
 10  ω     21.00  94.00   0.50    8.41    --  107.20 -30.00-150.00  146
 11  ω     19.00 133.00   0.50    8.41    --  107.20 -15.00-180.00  228
 12  ω     95.00 128.00   0.50    8.41    --  107.20 -82.00 -60.00   66
 13  ω    105.00 139.00   0.50    8.41    --  107.20 -82.00 -30.00   68
 14  ω     81.00 138.00   0.50    8.41    --  107.20 -82.00-180.00  114
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0760447000
_diffrn_orient_matrix_UB_12      -0.0076413000
_diffrn_orient_matrix_UB_13      -0.1093024000
_diffrn_orient_matrix_UB_21      0.1035322000
_diffrn_orient_matrix_UB_22      0.0026456000
_diffrn_orient_matrix_UB_23      -0.0426410000
_diffrn_orient_matrix_UB_31      0.0050167000
_diffrn_orient_matrix_UB_32      -0.1677379000
_diffrn_orient_matrix_UB_33      0.0042412000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.304
_reflns_Friedel_fraction_full    0.379
_reflns_Friedel_fraction_max     0.334
_reflns_number_gt                3898
_reflns_number_total             4340
_reflns_odcompleteness_completeness 99.40
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_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 1.171.40.80a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_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         0.659
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.129
_refine_ls_abs_structure_details 
;
 Flack x determined using 801 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.1(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         4340
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0903
_refine_ls_R_factor_gt           0.0862
_refine_ls_restrained_S_all      1.093
_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)+(0.1658P)²+2.5438P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2693
_refine_ls_wR_factor_ref         0.2721
_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 Ternary CH refined with riding coordinates:
 C15'(H15'), C15(H15)
2.b Secondary CH2 refined with riding coordinates:
 C16'(H16A,H16B), C16(H16C,H16D)
2.c Aromatic/amide H refined with riding coordinates:
 N1'(H1'), N1(H1), C11'(H11'), C13'(H13'), C12'(H12'), C5(H5), C7'(H7'),
 C2'(H2'), C4(H4), C3'(H3'), C4'(H4'), C7(H7), C14'(H14'), C3(H3), C5'(H5'),
 C14(H14), C11(H11), C2(H2), C13(H13), C12(H12)
2.d Idealised Me refined as rotating group:
 C19(H19D,H19E,H19F), C19'(H19A,H19B,H19C)
;
_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
O1' O 0.3272(4) 0.5148(6) 0.7164(4) 0.0293(12) Uani 1 1 d . . . . .
O2' O 0.3275(4) 0.2888(6) 0.4181(4) 0.0277(11) Uani 1 1 d . . . . .
N1' N 0.7165(4) 0.4899(7) 0.5264(4) 0.0213(11) Uani 1 1 d . . . . .
H1' H 0.699213 0.550986 0.569912 0.026 Uiso 1 1 calc R . . . .
O1 O -0.1941(4) 0.6273(6) 1.1825(4) 0.0277(11) Uani 1 1 d . . . . .
O2 O -0.1827(5) 0.4159(7) 0.8810(4) 0.0371(13) Uani 1 1 d . . . . .
N2' N 0.3025(5) 0.3927(7) 0.5650(4) 0.0237(12) Uani 1 1 d . . . . .
N1 N 0.2477(5) 0.4776(7) 0.9017(4) 0.0233(12) Uani 1 1 d . . . . .
H1 H 0.240784 0.474229 0.835578 0.028 Uiso 1 1 calc R . . . .
N2 N -0.2116(5) 0.5069(7) 1.0291(4) 0.0241(12) Uani 1 1 d . . . . .
C9' C 0.5560(5) 0.5588(8) 0.3797(5) 0.0213(13) Uani 1 1 d . . . . .
C17' C 0.3584(6) 0.4870(9) 0.6409(5) 0.0243(14) Uani 1 1 d . . . . .
C8' C 0.6579(5) 0.4734(8) 0.4247(5) 0.0206(13) Uani 1 1 d . . . . .
C16' C 0.4583(6) 0.5464(8) 0.6117(5) 0.0223(13) Uani 1 1 d . . . . .
H16A H 0.527119 0.528672 0.666554 0.027 Uiso 1 1 calc R . . . .
H16B H 0.450314 0.652568 0.598852 0.027 Uiso 1 1 calc R . . . .
C11' C 0.3705(6) 0.6411(8) 0.3774(5) 0.0227(14) Uani 1 1 d . . . . .
H11' H 0.309336 0.641462 0.407259 0.027 Uiso 1 1 calc R . . . .
C13' C 0.4541(6) 0.7204(9) 0.2453(5) 0.0244(14) Uani 1 1 d . . . . .
H13' H 0.450507 0.774398 0.184887 0.029 Uiso 1 1 calc R . . . .
C12' C 0.3645(5) 0.7228(8) 0.2900(5) 0.0231(13) Uani 1 1 d . . . . .
H12' H 0.300149 0.779761 0.260826 0.028 Uiso 1 1 calc R . . . .
C8 C 0.1825(5) 0.5599(8) 0.9479(5) 0.0225(13) Uani 1 1 d . . . . .
C18' C 0.3580(5) 0.3702(8) 0.4902(5) 0.0227(13) Uani 1 1 d . . . . .
C15' C 0.4628(5) 0.4647(7) 0.5140(5) 0.0189(13) Uani 1 1 d . . . . .
H15' H 0.529733 0.399489 0.529820 0.023 Uiso 1 1 calc R . . . .
C10' C 0.4652(5) 0.5583(8) 0.4221(5) 0.0196(12) Uani 1 1 d . . . . .
C18 C -0.1531(6) 0.4911(8) 0.9571(5) 0.0248(14) Uani 1 1 d . . . . .
C6' C 0.7999(5) 0.3116(9) 0.4588(5) 0.0251(14) Uani 1 1 d . . . . .
C6 C 0.3102(5) 0.4388(9) 1.0696(5) 0.0247(15) Uani 1 1 d . . . . .
C5 C 0.3792(6) 0.3694(8) 1.1572(5) 0.0243(14) Uani 1 1 d . . . . .
H5 H 0.370913 0.391249 1.223219 0.029 Uiso 1 1 calc R . . . .
C17 C -0.1606(5) 0.6028(8) 1.1080(5) 0.0243(14) Uani 1 1 d . . . . .
C7' C 0.7066(6) 0.3647(8) 0.3820(5) 0.0227(14) Uani 1 1 d . . . . .
H7' H 0.682673 0.330890 0.313651 0.027 Uiso 1 1 calc R . . . .
C2' C 0.8864(6) 0.3724(9) 0.6407(5) 0.0266(15) Uani 1 1 d . . . . .
H2' H 0.889186 0.430288 0.699318 0.032 Uiso 1 1 calc R . . . .
C4 C 0.4584(6) 0.2697(9) 1.1451(6) 0.0260(14) Uani 1 1 d . . . . .
H4 H 0.504825 0.223654 1.203532 0.031 Uiso 1 1 calc R . . . .
C3' C 0.9618(6) 0.2610(10) 0.6421(5) 0.0293(16) Uani 1 1 d . . . . .
H3' H 1.017884 0.241561 0.703052 0.035 Uiso 1 1 calc R . . . .
C4' C 0.9568(6) 0.1752(9) 0.5543(6) 0.0305(16) Uani 1 1 d . . . . .
H4' H 1.009742 0.099228 0.557840 0.037 Uiso 1 1 calc R . . . .
C1 C 0.3252(5) 0.4014(8) 0.9736(5) 0.0231(14) Uani 1 1 d . . . . .
C7 C 0.2191(6) 0.5365(9) 1.0520(5) 0.0248(14) Uani 1 1 d . . . . .
H7 H 0.188519 0.578718 1.102571 0.030 Uiso 1 1 calc R . . . .
C14' C 0.5484(6) 0.6384(9) 0.2900(5) 0.0253(15) Uani 1 1 d . . . . .
H14' H 0.608881 0.636328 0.259146 0.030 Uiso 1 1 calc R . . . .
C9 C 0.0916(6) 0.6510(9) 0.8870(5) 0.0248(15) Uani 1 1 d . . . . .
C19 C -0.3147(6) 0.4289(9) 1.0250(6) 0.0299(16) Uani 1 1 d . . . . .
H19D H -0.371684 0.457651 0.963464 0.045 Uiso 1 1 calc GR . . . .
H19E H -0.340481 0.452923 1.085351 0.045 Uiso 1 1 calc GR . . . .
H19F H -0.301447 0.323744 1.023335 0.045 Uiso 1 1 calc GR . . . .
C3 C 0.4717(6) 0.2351(11) 1.0479(6) 0.0356(18) Uani 1 1 d . . . . .
H3 H 0.526359 0.165731 1.041492 0.043 Uiso 1 1 calc R . . . .
C1' C 0.8050(5) 0.3960(9) 0.5480(5) 0.0259(15) Uani 1 1 d . . . . .
C5' C 0.8776(6) 0.1989(9) 0.4641(6) 0.0277(15) Uani 1 1 d . . . . .
H5' H 0.875523 0.139839 0.406165 0.033 Uiso 1 1 calc R . . . .
C14 C 0.1106(6) 0.7303(9) 0.8053(5) 0.0259(14) Uani 1 1 d . . . . .
H14 H 0.181404 0.723733 0.791100 0.031 Uiso 1 1 calc R . . . .
C15 C -0.0437(6) 0.5753(8) 0.9914(5) 0.0251(14) Uani 1 1 d . . . . .
H15 H 0.017361 0.503523 1.018628 0.030 Uiso 1 1 calc R . . . .
C19' C 0.1998(6) 0.3169(9) 0.5669(6) 0.0300(16) Uani 1 1 d . . . . .
H19A H 0.217679 0.231348 0.611424 0.045 Uiso 1 1 calc GR . . . .
H19B H 0.161249 0.285572 0.497739 0.045 Uiso 1 1 calc GR . . . .
H19C H 0.151324 0.382709 0.592826 0.045 Uiso 1 1 calc GR . . . .
C11 C -0.0950(6) 0.7478(9) 0.8432(6) 0.0302(16) Uani 1 1 d . . . . .
H11 H -0.166734 0.753838 0.855575 0.036 Uiso 1 1 calc R . . . .
C10 C -0.0140(6) 0.6598(9) 0.9066(5) 0.0258(14) Uani 1 1 d . . . . .
C2 C 0.4057(6) 0.3013(9) 0.9617(6) 0.0294(16) Uani 1 1 d . . . . .
H2 H 0.414923 0.279429 0.896044 0.035 Uiso 1 1 calc R . . . .
C13 C 0.0297(7) 0.8178(10) 0.7447(6) 0.0329(16) Uani 1 1 d . . . . .
H13 H 0.045209 0.871919 0.690345 0.039 Uiso 1 1 calc R . . . .
C16 C -0.0599(6) 0.6678(9) 1.0820(5) 0.0257(14) Uani 1 1 d . . . . .
H16C H 0.006561 0.661256 1.140868 0.031 Uiso 1 1 calc R . . . .
H16D H -0.073153 0.771472 1.062172 0.031 Uiso 1 1 calc R . . . .
C12 C -0.0746(7) 0.8260(10) 0.7637(6) 0.0330(17) Uani 1 1 d . . . . .
H12 H -0.131348 0.885086 0.722182 0.040 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
O1' C17' 1.213(8) . ?
O2' C18' 1.211(9) . ?
N1' C8' 1.393(8) . ?
N1' C1' 1.367(9) . ?
O1 C17 1.212(8) . ?
O2 C18 1.217(9) . ?
N2' C17' 1.385(10) . ?
N2' C18' 1.384(8) . ?
N2' C19' 1.459(9) . ?
N1 C8 1.373(9) . ?
N1 C1 1.372(9) . ?
N2 C18 1.370(8) . ?
N2 C17 1.404(9) . ?
N2 C19 1.454(9) . ?
C9' C8' 1.478(9) . ?
C9' C10' 1.393(8) . ?
C9' C14' 1.403(9) . ?
C17' C16' 1.500(9) . ?
C8' C7' 1.371(10) . ?
C16' C15' 1.538(9) . ?
C11' C12' 1.390(10) . ?
C11' C10' 1.398(9) . ?
C13' C12' 1.399(9) . ?
C13' C14' 1.391(10) . ?
C8 C7 1.385(9) . ?
C8 C9 1.473(10) . ?
C18' C15' 1.527(9) . ?
C15' C10' 1.523(8) . ?
C18 C15 1.526(9) . ?
C6' C7' 1.428(10) . ?
C6' C1' 1.425(10) . ?
C6' C5' 1.403(11) . ?
C6 C5 1.422(10) . ?
C6 C1 1.407(9) . ?
C6 C7 1.414(11) . ?
C5 C4 1.384(10) . ?
C17 C16 1.507(9) . ?
C2' C3' 1.383(11) . ?
C2' C1' 1.411(9) . ?
C4 C3 1.410(11) . ?
C3' C4' 1.418(11) . ?
C4' C5' 1.374(11) . ?
C1 C2 1.397(10) . ?
C9 C14 1.397(10) . ?
C9 C10 1.407(9) . ?
C3 C2 1.383(12) . ?
C14 C13 1.378(11) . ?
C15 C10 1.511(10) . ?
C15 C16 1.552(9) . ?
C11 C10 1.397(10) . ?
C11 C12 1.374(11) . ?
C13 C12 1.386(11) . ?

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
C1' N1' C8' 109.1(6) . . ?
C17' N2' C19' 123.7(6) . . ?
C18' N2' C17' 113.1(6) . . ?
C18' N2' C19' 123.1(6) . . ?
C1 N1 C8 110.0(5) . . ?
C18 N2 C17 113.2(6) . . ?
C18 N2 C19 123.1(6) . . ?
C17 N2 C19 123.7(6) . . ?
C10' C9' C8' 121.6(6) . . ?
C10' C9' C14' 118.9(6) . . ?
C14' C9' C8' 119.5(6) . . ?
O1' C17' N2' 123.5(6) . . ?
O1' C17' C16' 128.0(7) . . ?
N2' C17' C16' 108.5(5) . . ?
N1' C8' C9' 121.5(6) . . ?
C7' C8' N1' 109.0(6) . . ?
C7' C8' C9' 129.4(6) . . ?
C17' C16' C15' 105.7(5) . . ?
C12' C11' C10' 121.1(6) . . ?
C14' C13' C12' 119.6(6) . . ?
C11' C12' C13' 119.3(6) . . ?
N1 C8 C7 107.8(6) . . ?
N1 C8 C9 120.7(6) . . ?
C7 C8 C9 131.5(6) . . ?
O2' C18' N2' 125.2(6) . . ?
O2' C18' C15' 126.2(6) . . ?
N2' C18' C15' 108.6(6) . . ?
C18' C15' C16' 103.8(5) . . ?
C10' C15' C16' 116.5(6) . . ?
C10' C15' C18' 110.1(5) . . ?
C9' C10' C11' 119.8(6) . . ?
C9' C10' C15' 122.1(6) . . ?
C11' C10' C15' 118.0(5) . . ?
O2 C18 N2 124.6(7) . . ?
O2 C18 C15 126.4(6) . . ?
N2 C18 C15 108.9(6) . . ?
C1' C6' C7' 106.6(6) . . ?
C5' C6' C7' 134.8(7) . . ?
C5' C6' C1' 118.6(6) . . ?
C1 C6 C5 118.1(7) . . ?
C1 C6 C7 106.9(6) . . ?
C7 C6 C5 134.9(6) . . ?
C4 C5 C6 119.2(6) . . ?
O1 C17 N2 124.7(6) . . ?
O1 C17 C16 127.4(7) . . ?
N2 C17 C16 107.9(6) . . ?
C8' C7' C6' 107.5(6) . . ?
C3' C2' C1' 116.8(7) . . ?
C5 C4 C3 121.4(7) . . ?
C2' C3' C4' 121.2(7) . . ?
C5' C4' C3' 121.8(7) . . ?
N1 C1 C6 107.4(6) . . ?
N1 C1 C2 130.0(6) . . ?
C2 C1 C6 122.6(7) . . ?
C8 C7 C6 107.9(6) . . ?
C13' C14' C9' 121.2(6) . . ?
C14 C9 C8 118.6(6) . . ?
C14 C9 C10 118.6(7) . . ?
C10 C9 C8 122.7(6) . . ?
C2 C3 C4 120.4(8) . . ?
N1' C1' C6' 107.7(6) . . ?
N1' C1' C2' 129.5(7) . . ?
C2' C1' C6' 122.6(7) . . ?
C4' C5' C6' 119.0(7) . . ?
C13 C14 C9 122.0(7) . . ?
C18 C15 C16 103.3(5) . . ?
C10 C15 C18 113.7(6) . . ?
C10 C15 C16 115.6(6) . . ?
C12 C11 C10 122.4(7) . . ?
C9 C10 C15 122.7(7) . . ?
C11 C10 C9 118.2(7) . . ?
C11 C10 C15 119.1(6) . . ?
C3 C2 C1 118.3(7) . . ?
C14 C13 C12 119.3(7) . . ?
C17 C16 C15 104.8(6) . . ?
C11 C12 C13 119.4(8) . . ?

_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 3.474
_oxdiff_exptl_absorpt_empirical_full_min 0.551
