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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_texray
_database_code_depnum_ccdc_archive 'CCDC 1829371'
_audit_update_record             
;
2018-03-13 deposited with the CCDC.
2018-04-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H18 O2'
_chemical_formula_sum            'C7 H9 O'
_chemical_formula_weight         109.14

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.8275(7)
_cell_length_b                   6.0025(5)
_cell_length_c                   12.1333(9)
_cell_angle_alpha                90
_cell_angle_beta                 103.211(7)
_cell_angle_gamma                90
_cell_volume                     625.89(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    4688
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      27.47

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_F_000             236
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.076
_shelx_estimated_absorpt_T_min   0.981
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8432
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'ABSCOR(Rigaku, 1995)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_detector                 'Image Plate'
_diffrn_detector_area_resol_mean 10
_diffrn_detector_type            'Rigaku IP'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  RAPID
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   'sealed X-ray tube'
_diffrn_reflns_number            5773
_diffrn_reflns_av_unetI/netI     0.0173
_diffrn_reflns_av_R_equivalents  0.0210
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.370
_diffrn_reflns_theta_max         27.477
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             1432
_reflns_number_gt                1133
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0707P)²+0.1251P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1432
_refine_ls_number_parameters     76
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0519
_refine_ls_wR_factor_ref         0.1387
_refine_ls_wR_factor_gt          0.1286
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.69538(15) 0.0478(2) 0.97891(12) 0.0396(3) Uani 1 1 d . . . . .
C2 C 0.74418(15) -0.1304(2) 1.07225(11) 0.0412(4) Uani 1 1 d . . . . .
C3 C 0.40955(16) 0.2008(2) 0.90108(11) 0.0402(3) Uani 1 1 d . . . . .
C4 C 0.52584(14) 0.0784(2) 0.96287(10) 0.0354(3) Uani 1 1 d . . . . .
O1 O 0.78258(12) 0.1387(2) 0.92882(10) 0.0598(4) Uani 1 1 d . . . . .
C5 C 0.8276(2) -0.3237(3) 1.02825(17) 0.0615(5) Uani 1 1 d . . . . .
H1 H 0.860345 -0.433839 1.088601 0.092 Uiso 1 1 calc R U . . .
H2 H 0.919189 -0.266803 1.004413 0.092 Uiso 1 1 calc R U . . .
H3 H 0.756617 -0.393814 0.963619 0.092 Uiso 1 1 calc R U . . .
C6 C 0.8535(2) -0.0217(3) 1.17498(15) 0.0617(5) Uani 1 1 d . . . . .
H4 H 0.799951 0.103011 1.201880 0.093 Uiso 1 1 calc R U . . .
H5 H 0.946874 0.033278 1.152980 0.093 Uiso 1 1 calc R U . . .
H6 H 0.883320 -0.131980 1.235614 0.093 Uiso 1 1 calc R U . . .
C7 C 0.4214(2) 0.3790(3) 0.81798(16) 0.0665(5) Uani 1 1 d . . . . .
H7 H 0.395501 0.523113 0.846908 0.100 Uiso 1 1 calc R U . . .
H8 H 0.348687 0.347291 0.745683 0.100 Uiso 1 1 calc R U . . .
H9 H 0.527795 0.383824 0.806710 0.100 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
C1 O1 1.2141(17) . ?
C1 C4 1.4760(18) . ?
C1 C2 1.545(2) . ?
C2 C3 1.5250(19) 3_657 ?
C2 C5 1.534(2) . ?
C2 C6 1.536(2) . ?
C3 C4 1.3428(19) . ?
C3 C7 1.490(2) . ?
C4 C4 1.447(2) 3_657 ?
C5 H1 0.9800 . ?
C5 H2 0.9800 . ?
C5 H3 0.9800 . ?
C6 H4 0.9800 . ?
C6 H5 0.9800 . ?
C6 H6 0.9800 . ?
C7 H7 0.9800 . ?
C7 H8 0.9800 . ?
C7 H9 0.9800 . ?

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
O1 C1 C4 128.14(14) . . ?
O1 C1 C2 125.14(12) . . ?
C4 C1 C2 106.70(11) . . ?
C3 C2 C5 112.69(13) 3_657 . ?
C3 C2 C6 111.70(12) 3_657 . ?
C5 C2 C6 109.94(13) . . ?
C3 C2 C1 103.57(10) 3_657 . ?
C5 C2 C1 110.11(12) . . ?
C6 C2 C1 108.60(13) . . ?
C4 C3 C7 127.41(14) . . ?
C4 C3 C2 109.50(12) . 3_657 ?
C7 C3 C2 123.09(13) . 3_657 ?
C3 C4 C4 113.20(14) . 3_657 ?
C3 C4 C1 139.86(13) . . ?
C4 C4 C1 106.92(14) 3_657 . ?
C2 C5 H1 109.5 . . ?
C2 C5 H2 109.5 . . ?
H1 C5 H2 109.5 . . ?
C2 C5 H3 109.5 . . ?
H1 C5 H3 109.5 . . ?
H2 C5 H3 109.5 . . ?
C2 C6 H4 109.5 . . ?
C2 C6 H5 109.5 . . ?
H4 C6 H5 109.5 . . ?
C2 C6 H6 109.5 . . ?
H4 C6 H6 109.5 . . ?
H5 C6 H6 109.5 . . ?
C3 C7 H7 109.5 . . ?
C3 C7 H8 109.5 . . ?
H7 C7 H8 109.5 . . ?
C3 C7 H9 109.5 . . ?
H7 C7 H9 109.5 . . ?
H8 C7 H9 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
O1 C1 C2 C3 -175.61(14) . . . 3_657 ?
C4 C1 C2 C3 3.26(14) . . . 3_657 ?
O1 C1 C2 C5 -54.88(19) . . . . ?
C4 C1 C2 C5 123.98(13) . . . . ?
O1 C1 C2 C6 65.54(18) . . . . ?
C4 C1 C2 C6 -115.59(13) . . . . ?
C7 C3 C4 C4 178.98(16) . . . 3_657 ?
C2 C3 C4 C4 -1.16(19) 3_657 . . 3_657 ?
C7 C3 C4 C1 -2.6(3) . . . . ?
C2 C3 C4 C1 177.31(16) 3_657 . . . ?
O1 C1 C4 C3 -2.4(3) . . . . ?
C2 C1 C4 C3 178.76(16) . . . . ?
O1 C1 C4 C4 176.10(15) . . . 3_657 ?
C2 C1 C4 C4 -2.71(17) . . . 3_657 ?

_refine_diff_density_max         0.208
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.059

####################################################################### 
# 
# 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_f2plus
_database_code_depnum_ccdc_archive 'CCDC 1829373'
_audit_update_record             
;
2018-03-13 deposited with the CCDC.
2018-04-17 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H18 N4'
_chemical_formula_sum            'C10 H9 N2'
_chemical_formula_weight         157.19

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.8253(8)
_cell_length_b                   6.7180(5)
_cell_length_c                   13.1473(12)
_cell_angle_alpha                90
_cell_angle_beta                 110.128(8)
_cell_angle_gamma                90
_cell_volume                     814.81(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    5897
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      27.45

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_F_000             332
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.078
_shelx_estimated_absorpt_T_min   0.987
_shelx_estimated_absorpt_T_max   0.995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7365
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'ABSCOR(Rigaku, 1995)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_detector                 'Image Plate'
_diffrn_detector_area_resol_mean 10
_diffrn_detector_type            'Rigaku IP'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  RAPID
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   'sealed X-ray tube'
_diffrn_reflns_number            7603
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.256
_diffrn_reflns_theta_max         27.457
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             1859
_reflns_number_gt                1411
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0599P)²+0.2716P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1859
_refine_ls_number_parameters     112
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0478
_refine_ls_wR_factor_ref         0.1202
_refine_ls_wR_factor_gt          0.1111
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.28342(16) 0.5317(2) 0.52407(12) 0.0195(3) Uani 1 1 d . . . . .
C2 C 0.14862(17) 0.4203(2) 0.44966(14) 0.0246(4) Uani 1 1 d . . . . .
H1 H 0.173097 0.350545 0.392772 0.037 Uiso 1 1 calc R U . . .
H2 H 0.070611 0.515891 0.416485 0.037 Uiso 1 1 calc R U . . .
H3 H 0.116538 0.323545 0.492468 0.037 Uiso 1 1 calc R U . . .
C3 C 0.25065(18) 0.6483(2) 0.61409(13) 0.0244(4) Uani 1 1 d . . . . .
H4 H 0.215303 0.556271 0.657258 0.037 Uiso 1 1 calc R U . . .
H5 H 0.176486 0.749206 0.581280 0.037 Uiso 1 1 calc R U . . .
H6 H 0.339326 0.713396 0.660918 0.037 Uiso 1 1 calc R U . . .
C4 C 0.40400(17) 0.3799(2) 0.57369(12) 0.0202(3) Uani 1 1 d . . . . .
C5 C 0.3844(2) 0.2298(3) 0.65117(15) 0.0321(4) Uani 1 1 d . . . . .
H7 H 0.400171 0.095973 0.627675 0.048 Uiso 1 1 calc R U . . .
H8 H 0.285740 0.239397 0.653005 0.048 Uiso 1 1 calc R U . . .
H9 H 0.454389 0.255360 0.723693 0.048 Uiso 1 1 calc R U . . .
C6 C 0.51361(16) 0.4124(2) 0.53574(12) 0.0175(3) Uani 1 1 d . . . . .
C7 C 0.65409(16) 0.3313(2) 0.54277(12) 0.0183(3) Uani 1 1 d . . . . .
C8 C 0.72536(16) 0.1667(2) 0.59428(12) 0.0196(3) Uani 1 1 d . . . . .
C9 C 0.66656(17) 0.0157(2) 0.64489(13) 0.0234(3) Uani 1 1 d . . . . .
N1 N 0.62754(18) -0.1164(2) 0.68274(13) 0.0344(4) Uani 1 1 d . . . . .
C10 C 0.87286(17) 0.1215(2) 0.60388(13) 0.0227(3) Uani 1 1 d . . . . .
N2 N 0.99083(16) 0.0800(2) 0.61698(12) 0.0310(4) Uani 1 1 d . . . . .


_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
C1 C4 1.529(2) . ?
C1 C7 1.539(2) 3_666 ?
C1 C3 1.543(2) . ?
C1 C2 1.543(2) . ?
C2 H1 0.9800 . ?
C2 H2 0.9800 . ?
C2 H3 0.9800 . ?
C3 H4 0.9800 . ?
C3 H5 0.9800 . ?
C3 H6 0.9800 . ?
C4 C6 1.351(2) . ?
C4 C5 1.492(2) . ?
C5 H7 0.9800 . ?
C5 H8 0.9800 . ?
C5 H9 0.9800 . ?
C6 C7 1.457(2) . ?
C6 C6 1.472(3) 3_666 ?
C7 C8 1.359(2) . ?
C8 C9 1.439(2) . ?
C8 C10 1.443(2) . ?
C9 N1 1.146(2) . ?
C10 N2 1.146(2) . ?

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
C4 C1 C7 103.87(12) . 3_666 ?
C4 C1 C3 110.29(12) . . ?
C7 C1 C3 111.37(12) 3_666 . ?
C4 C1 C2 108.48(12) . . ?
C7 C1 C2 110.63(13) 3_666 . ?
C3 C1 C2 111.87(12) . . ?
C1 C2 H1 109.5 . . ?
C1 C2 H2 109.5 . . ?
H1 C2 H2 109.5 . . ?
C1 C2 H3 109.5 . . ?
H1 C2 H3 109.5 . . ?
H2 C2 H3 109.5 . . ?
C1 C3 H4 109.5 . . ?
C1 C3 H5 109.5 . . ?
H4 C3 H5 109.5 . . ?
C1 C3 H6 109.5 . . ?
H4 C3 H6 109.5 . . ?
H5 C3 H6 109.5 . . ?
C6 C4 C5 131.88(14) . . ?
C6 C4 C1 109.49(13) . . ?
C5 C4 C1 118.62(13) . . ?
C4 C5 H7 109.5 . . ?
C4 C5 H8 109.5 . . ?
H7 C5 H8 109.5 . . ?
C4 C5 H9 109.5 . . ?
H7 C5 H9 109.5 . . ?
H8 C5 H9 109.5 . . ?
C4 C6 C7 140.72(14) . . ?
C4 C6 C6 111.85(16) . 3_666 ?
C7 C6 C6 107.43(15) . 3_666 ?
C8 C7 C6 130.60(14) . . ?
C8 C7 C1 122.20(14) . 3_666 ?
C6 C7 C1 107.19(12) . 3_666 ?
C7 C8 C9 125.75(14) . . ?
C7 C8 C10 123.00(14) . . ?
C9 C8 C10 111.25(13) . . ?
N1 C9 C8 173.87(17) . . ?
N2 C10 C8 176.04(17) . . ?

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
C7 C1 C4 C6 -4.12(16) 3_666 . . . ?
C3 C1 C4 C6 -123.56(14) . . . . ?
C2 C1 C4 C6 113.60(14) . . . . ?
C7 C1 C4 C5 175.74(14) 3_666 . . . ?
C3 C1 C4 C5 56.30(18) . . . . ?
C2 C1 C4 C5 -66.54(18) . . . . ?
C5 C4 C6 C7 2.4(3) . . . . ?
C1 C4 C6 C7 -177.78(18) . . . . ?
C5 C4 C6 C6 -176.83(18) . . . 3_666 ?
C1 C4 C6 C6 3.0(2) . . . 3_666 ?
C4 C6 C7 C8 3.9(3) . . . . ?
C6 C6 C7 C8 -176.83(16) 3_666 . . . ?
C4 C6 C7 C1 -177.09(19) . . . 3_666 ?
C6 C6 C7 C1 2.15(19) 3_666 . . 3_666 ?
C6 C7 C8 C9 8.4(3) . . . . ?
C1 C7 C8 C9 -170.40(14) 3_666 . . . ?
C6 C7 C8 C10 -172.07(15) . . . . ?
C1 C7 C8 C10 9.1(2) 3_666 . . . ?

_refine_diff_density_max         0.258
_refine_diff_density_min         -0.214
_refine_diff_density_rms         0.044

####################################################################### 
# 
# 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_f2plus_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1829372'
_audit_update_record             
;
2018-03-13 deposited with the CCDC.
2018-04-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H18 N2 O'
_chemical_formula_sum            'C17 H18 N2 O'
_chemical_formula_weight         266.33

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   12.1379(9)
_cell_length_b                   7.1688(5)
_cell_length_c                   16.6494(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1448.73(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    5897
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      27.45

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_F_000             568
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.077
_shelx_estimated_absorpt_T_min   0.978
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7373
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'ABSCOR(Rigaku, 1995)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_detector                 'Image Plate'
_diffrn_detector_area_resol_mean 10
_diffrn_detector_type            'Rigaku IP'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  RAPID
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   'sealed X-ray tube'
_diffrn_reflns_number            12981
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.447
_diffrn_reflns_theta_max         27.449
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3297
_reflns_number_gt                2949
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.925
_reflns_Friedel_fraction_max     0.990
_reflns_Friedel_fraction_full    0.998

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0482P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1254 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.2(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3297
_refine_ls_number_parameters     187
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0335
_refine_ls_wR_factor_ref         0.0776
_refine_ls_wR_factor_gt          0.0756
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.44095(15) 0.1059(3) 0.52715(11) 0.0200(4) Uani 1 1 d . . . . .
C2 C 0.46915(15) 0.2210(2) 0.60277(11) 0.0193(4) Uani 1 1 d . . . . .
C3 C 0.40722(16) 0.4051(3) 0.59064(11) 0.0189(4) Uani 1 1 d . . . . .
C4 C 0.35095(15) 0.3992(2) 0.52014(11) 0.0178(4) Uani 1 1 d . . . . .
C5 C 0.28188(14) 0.5145(3) 0.46859(10) 0.0179(4) Uani 1 1 d . . . . .
C6 C 0.27710(15) 0.4186(2) 0.38522(11) 0.0186(4) Uani 1 1 d . . . . .
C7 C 0.33905(16) 0.2357(3) 0.39912(11) 0.0195(4) Uani 1 1 d . . . . .
C8 C 0.37409(16) 0.2282(2) 0.47554(11) 0.0188(4) Uani 1 1 d . . . . .
O1 O 0.47031(13) -0.05420(18) 0.51502(9) 0.0284(3) Uani 1 1 d . . . . .
C9 C 0.4301(2) 0.1189(3) 0.67860(11) 0.0311(5) Uani 1 1 d . . . . .
H1 H 0.446137 0.195470 0.725944 0.047 Uiso 1 1 calc R U . . .
H2 H 0.468716 -0.000719 0.683140 0.047 Uiso 1 1 calc R U . . .
H3 H 0.350596 0.096709 0.675157 0.047 Uiso 1 1 calc R U . . .
C10 C 0.59417(17) 0.2497(3) 0.60513(14) 0.0299(5) Uani 1 1 d . . . . .
H4 H 0.617762 0.315967 0.556606 0.045 Uiso 1 1 calc R U . . .
H5 H 0.630980 0.128172 0.607673 0.045 Uiso 1 1 calc R U . . .
H6 H 0.613761 0.323320 0.652629 0.045 Uiso 1 1 calc R U . . .
C11 C 0.42015(19) 0.5596(3) 0.65035(12) 0.0275(5) Uani 1 1 d . . . . .
H7 H 0.420280 0.679698 0.622240 0.041 Uiso 1 1 calc R U . . .
H8 H 0.489842 0.544068 0.679308 0.041 Uiso 1 1 calc R U . . .
H9 H 0.358807 0.556177 0.688587 0.041 Uiso 1 1 calc R U . . .
C12 C 0.22412(16) 0.6708(2) 0.48783(11) 0.0205(4) Uani 1 1 d . . . . .
C13 C 0.21226(18) 0.7396(3) 0.56836(12) 0.0252(4) Uani 1 1 d . . . . .
N1 N 0.19665(18) 0.7944(3) 0.63205(12) 0.0378(5) Uani 1 1 d . . . . .
C14 C 0.16232(17) 0.7792(3) 0.43002(13) 0.0249(4) Uani 1 1 d . . . . .
N2 N 0.11501(17) 0.8715(3) 0.38566(12) 0.0367(5) Uani 1 1 d . . . . .
C15 C 0.15796(17) 0.3748(3) 0.35958(12) 0.0239(4) Uani 1 1 d . . . . .
H10 H 0.158630 0.308864 0.308021 0.036 Uiso 1 1 calc R U . . .
H11 H 0.116580 0.491490 0.354020 0.036 Uiso 1 1 calc R U . . .
H12 H 0.122855 0.296217 0.400374 0.036 Uiso 1 1 calc R U . . .
C16 C 0.33574(18) 0.5383(3) 0.32121(12) 0.0252(4) Uani 1 1 d . . . . .
H13 H 0.412086 0.560678 0.337761 0.038 Uiso 1 1 calc R U . . .
H14 H 0.297347 0.657792 0.315545 0.038 Uiso 1 1 calc R U . . .
H15 H 0.335066 0.472338 0.269647 0.038 Uiso 1 1 calc R U . . .
C17 C 0.35804(18) 0.0961(3) 0.33421(12) 0.0266(5) Uani 1 1 d . . . . .
H16 H 0.397387 -0.011764 0.356265 0.040 Uiso 1 1 calc R U . . .
H17 H 0.402167 0.152746 0.291385 0.040 Uiso 1 1 calc R U . . .
H18 H 0.287043 0.055404 0.312318 0.040 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
C1 O1 1.219(2) . ?
C1 C8 1.472(3) . ?
C1 C2 1.544(3) . ?
C2 C3 1.532(3) . ?
C2 C10 1.532(3) . ?
C2 C9 1.534(3) . ?
C3 C4 1.359(3) . ?
C3 C11 1.497(3) . ?
C4 C5 1.457(3) . ?
C4 C8 1.460(3) . ?
C5 C12 1.360(3) . ?
C5 C6 1.550(2) . ?
C6 C7 1.529(3) . ?
C6 C15 1.540(3) . ?
C6 C16 1.542(3) . ?
C7 C8 1.343(3) . ?
C7 C17 1.491(3) . ?
C9 H1 0.9800 . ?
C9 H2 0.9800 . ?
C9 H3 0.9800 . ?
C10 H4 0.9800 . ?
C10 H5 0.9800 . ?
C10 H6 0.9800 . ?
C11 H7 0.9800 . ?
C11 H8 0.9800 . ?
C11 H9 0.9800 . ?
C12 C13 1.436(3) . ?
C12 C14 1.446(3) . ?
C13 N1 1.146(3) . ?
C14 N2 1.146(3) . ?
C15 H10 0.9800 . ?
C15 H11 0.9800 . ?
C15 H12 0.9800 . ?
C16 H13 0.9800 . ?
C16 H14 0.9800 . ?
C16 H15 0.9800 . ?
C17 H16 0.9800 . ?
C17 H17 0.9800 . ?
C17 H18 0.9800 . ?

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
O1 C1 C8 128.74(17) . . ?
O1 C1 C2 125.02(18) . . ?
C8 C1 C2 106.25(15) . . ?
C3 C2 C10 111.95(16) . . ?
C3 C2 C9 111.59(16) . . ?
C10 C2 C9 110.41(17) . . ?
C3 C2 C1 104.13(15) . . ?
C10 C2 C1 108.20(16) . . ?
C9 C2 C1 110.34(15) . . ?
C4 C3 C11 130.49(18) . . ?
C4 C3 C2 109.51(16) . . ?
C11 C3 C2 119.90(16) . . ?
C3 C4 C5 141.33(18) . . ?
C3 C4 C8 111.62(16) . . ?
C5 C4 C8 106.69(15) . . ?
C12 C5 C4 128.70(17) . . ?
C12 C5 C6 123.85(16) . . ?
C4 C5 C6 107.31(15) . . ?
C7 C6 C15 109.20(15) . . ?
C7 C6 C16 110.76(16) . . ?
C15 C6 C16 110.81(16) . . ?
C7 C6 C5 103.08(14) . . ?
C15 C6 C5 111.95(15) . . ?
C16 C6 C5 110.79(15) . . ?
C8 C7 C17 127.67(18) . . ?
C8 C7 C6 109.48(16) . . ?
C17 C7 C6 122.82(17) . . ?
C7 C8 C4 112.79(16) . . ?
C7 C8 C1 138.74(18) . . ?
C4 C8 C1 108.02(15) . . ?
C2 C9 H1 109.5 . . ?
C2 C9 H2 109.5 . . ?
H1 C9 H2 109.5 . . ?
C2 C9 H3 109.5 . . ?
H1 C9 H3 109.5 . . ?
H2 C9 H3 109.5 . . ?
C2 C10 H4 109.5 . . ?
C2 C10 H5 109.5 . . ?
H4 C10 H5 109.5 . . ?
C2 C10 H6 109.5 . . ?
H4 C10 H6 109.5 . . ?
H5 C10 H6 109.5 . . ?
C3 C11 H7 109.5 . . ?
C3 C11 H8 109.5 . . ?
H7 C11 H8 109.5 . . ?
C3 C11 H9 109.5 . . ?
H7 C11 H9 109.5 . . ?
H8 C11 H9 109.5 . . ?
C5 C12 C13 123.68(17) . . ?
C5 C12 C14 123.57(16) . . ?
C13 C12 C14 112.64(16) . . ?
N1 C13 C12 176.2(2) . . ?
N2 C14 C12 177.2(2) . . ?
C6 C15 H10 109.5 . . ?
C6 C15 H11 109.5 . . ?
H10 C15 H11 109.5 . . ?
C6 C15 H12 109.5 . . ?
H10 C15 H12 109.5 . . ?
H11 C15 H12 109.5 . . ?
C6 C16 H13 109.5 . . ?
C6 C16 H14 109.5 . . ?
H13 C16 H14 109.5 . . ?
C6 C16 H15 109.5 . . ?
H13 C16 H15 109.5 . . ?
H14 C16 H15 109.5 . . ?
C7 C17 H16 109.5 . . ?
C7 C17 H17 109.5 . . ?
H16 C17 H17 109.5 . . ?
C7 C17 H18 109.5 . . ?
H16 C17 H18 109.5 . . ?
H17 C17 H18 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
O1 C1 C2 C3 -176.51(18) . . . . ?
C8 C1 C2 C3 3.66(19) . . . . ?
O1 C1 C2 C10 64.2(2) . . . . ?
C8 C1 C2 C10 -115.58(18) . . . . ?
O1 C1 C2 C9 -56.6(3) . . . . ?
C8 C1 C2 C9 123.53(17) . . . . ?
C10 C2 C3 C4 117.19(19) . . . . ?
C9 C2 C3 C4 -118.49(19) . . . . ?
C1 C2 C3 C4 0.5(2) . . . . ?
C10 C2 C3 C11 -59.6(2) . . . . ?
C9 C2 C3 C11 64.7(2) . . . . ?
C1 C2 C3 C11 -176.27(17) . . . . ?
C11 C3 C4 C5 -0.1(4) . . . . ?
C2 C3 C4 C5 -176.5(2) . . . . ?
C11 C3 C4 C8 171.7(2) . . . . ?
C2 C3 C4 C8 -4.7(2) . . . . ?
C3 C4 C5 C12 -20.1(4) . . . . ?
C8 C4 C5 C12 167.87(18) . . . . ?
C3 C4 C5 C6 164.1(2) . . . . ?
C8 C4 C5 C6 -7.88(19) . . . . ?
C12 C5 C6 C7 -170.67(17) . . . . ?
C4 C5 C6 C7 5.33(19) . . . . ?
C12 C5 C6 C15 -53.4(2) . . . . ?
C4 C5 C6 C15 122.57(17) . . . . ?
C12 C5 C6 C16 70.8(2) . . . . ?
C4 C5 C6 C16 -113.19(17) . . . . ?
C15 C6 C7 C8 -119.79(18) . . . . ?
C16 C6 C7 C8 117.92(18) . . . . ?
C5 C6 C7 C8 -0.6(2) . . . . ?
C15 C6 C7 C17 62.1(2) . . . . ?
C16 C6 C7 C17 -60.2(2) . . . . ?
C5 C6 C7 C17 -178.71(17) . . . . ?
C17 C7 C8 C4 173.50(18) . . . . ?
C6 C7 C8 C4 -4.5(2) . . . . ?
C17 C7 C8 C1 2.4(4) . . . . ?
C6 C7 C8 C1 -175.5(2) . . . . ?
C3 C4 C8 C7 -166.67(17) . . . . ?
C5 C4 C8 C7 8.0(2) . . . . ?
C3 C4 C8 C1 7.1(2) . . . . ?
C5 C4 C8 C1 -178.21(15) . . . . ?
O1 C1 C8 C7 -14.9(4) . . . . ?
C2 C1 C8 C7 164.9(2) . . . . ?
O1 C1 C8 C4 173.79(19) . . . . ?
C2 C1 C8 C4 -6.40(19) . . . . ?
C4 C5 C12 C13 -7.2(3) . . . . ?
C6 C5 C12 C13 167.96(19) . . . . ?
C4 C5 C12 C14 176.85(19) . . . . ?
C6 C5 C12 C14 -8.0(3) . . . . ?

_refine_diff_density_max         0.192
_refine_diff_density_min         -0.145
_refine_diff_density_rms         0.034

