data_cxy3231_0m
_audit_creation_date               2021-03-25
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number       '2018/3'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C14 H17 N O3'
_chemical_formula_sum              'C14 H17 N O3'
_chemical_formula_weight           247.28
_chemical_absolute_configuration   ad
_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        'trigonal'
_space_group_IT_number             145
_space_group_name_H-M_alt          'P 32'
_space_group_name_Hall             'P 32'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-y, x-y, z+2/3'
 '-x+y, -x, z+1/3'

_cell_length_a                     14.2104(3)
_cell_length_b                     14.2104(3)
_cell_length_c                     5.6788(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       993.12(5)
_cell_formula_units_Z              3
_cell_measurement_reflns_used      9514
_cell_measurement_temperature      200(2)
_cell_measurement_theta_max        68.23
_cell_measurement_theta_min        3.59
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      0.711
_exptl_absorpt_correction_T_max    0.7531
_exptl_absorpt_correction_T_min    0.6450
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0935 before and 0.0452 after correction.
The Ratio of minimum to maximum transmission is 0.8565.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              colourless
_exptl_crystal_colour_primary      colourless
_exptl_crystal_density_diffrn      1.240
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               396
_exptl_crystal_size_max            0.35
_exptl_crystal_size_mid            0.28
_exptl_crystal_size_min            0.26
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0301
_diffrn_reflns_av_unetI/netI       0.0186
_diffrn_reflns_Laue_measured_fraction_full  1.000
_diffrn_reflns_Laue_measured_fraction_max  1.000
_diffrn_reflns_limit_h_max         16
_diffrn_reflns_limit_h_min         -17
_diffrn_reflns_limit_k_max         17
_diffrn_reflns_limit_k_min         -17
_diffrn_reflns_limit_l_max         6
_diffrn_reflns_limit_l_min         -6
_diffrn_reflns_number              11562
_diffrn_reflns_point_group_measured_fraction_full  1.000
_diffrn_reflns_point_group_measured_fraction_max  1.000
_diffrn_reflns_theta_full          67.679
_diffrn_reflns_theta_max           68.226
_diffrn_reflns_theta_min           3.591
_diffrn_ambient_temperature        200.0
_diffrn_detector                   'Bruker PHOTON 100 area detector'
_diffrn_detector_area_resol_mean   7.9
_diffrn_detector_type              'CMOS area detector'
_diffrn_measured_fraction_theta_full  1.000
_diffrn_measured_fraction_theta_max  1.000
_diffrn_measurement_device         'three-circle diffractometer'
_diffrn_measurement_device_type    'Bruker D8 VENTURE'
_diffrn_measurement_method         'ω and φ scans'
_diffrn_radiation_monochromator    'mirror optics'
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             CuK\a
_diffrn_radiation_wavelength       1.54178
_diffrn_source                     'microfocus sealed X-ray tube'
_diffrn_source_current             1.11
_diffrn_source_power               0.0555
_diffrn_source_type                'Incoatec I\ms'
_diffrn_source_voltage             50.0
_diffrn_standards_number           0
_reflns_Friedel_coverage           1.000
_reflns_Friedel_fraction_full      1.000
_reflns_Friedel_fraction_max       1.000
_reflns_number_gt                  2383
_reflns_number_total               2424
_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         'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection         ?
_computing_data_reduction          'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics      'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution      'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max           0.372
_refine_diff_density_min           -0.126
_refine_diff_density_rms           0.033
_refine_ls_abs_structure_details
;
 Flack x determined using 1156 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack     0.01(5)
_refine_ls_extinction_coef         0.016(2)
_refine_ls_extinction_expression  
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_extinction_method       'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref     1.074
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       177
_refine_ls_number_reflns           2424
_refine_ls_number_restraints       12
_refine_ls_R_factor_all            0.0373
_refine_ls_R_factor_gt             0.0368
_refine_ls_restrained_S_all        1.082
_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)+(0.0647P)²+0.1260P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1027
_refine_ls_wR_factor_ref           0.1032
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C2-C1 = C14-C1 = C3-C2
 1.54 with sigma of 0.02
 C1A-C14A = C14-C1
 1.54 with sigma of 0.02
 C2A-C1A = C3-C2A
 1.54 with sigma of 0.02
 C14-C2 = C14A-C2A = C1A-C3
 2.53 with sigma of 0.04
 C1-C3
 2.53 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C14) = Uanis(C14A)
Uanis(C2) = Uanis(C2A)
Uanis(C1) = Uanis(C1A)
4. Others
 Sof(H3BC)=Sof(H3BD)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=
 1-FVAR(1)
 Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H3AA)=Sof(H3AB)=FVAR(1)
 Sof(C14A)=Sof(H14D)=Sof(H14E)=Sof(H14F)=1-FVAR(2)
 Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=FVAR(2)
5.a Riding coordinates:
 C14A(H14D,H14E,H14F)
5.b Ternary CH refined with riding coordinates:
 C5(H5), C12(H12)
5.c Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3AA,H3AB), C3(H3BC,H3BD), C2A(H2AA,H2AB),
 C1A(H1AA,H1AB)
5.d Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C10(H10), C11(H11)
5.e Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C)
5.f Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_atom_sites_solution_hydrogens     mixed
_atom_sites_solution_primary       dual
_atom_sites_solution_secondary     ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 O1 O 0.14672(14) 0.15888(14) 0.2811(3) 0.0415(4) Uani 1 1 d . . . . .
 H1 H 0.157897 0.118913 0.190031 0.062 Uiso 1 1 calc R U . . .
 O2 O 0.00542(15) 0.14773(19) 0.6854(4) 0.0590(6) Uani 1 1 d . . . . .
 O3 O 0.36792(17) 0.38303(17) 0.7397(4) 0.0589(6) Uani 1 1 d . . . . .
 N1 N 0.18212(18) 0.27866(18) 0.7536(4) 0.0458(5) Uani 1 1 d . . . . .
 C1 C 0.1096(6) 0.4310(6) 0.5731(12) 0.0865(17) Uani 0.730(7) 1 d D . P A 1
 H1A H 0.032898 0.382399 0.618794 0.104 Uiso 0.730(7) 1 calc R U P A 1
 H1B H 0.128126 0.394399 0.448223 0.104 Uiso 0.730(7) 1 calc R U P A 1
 C2 C 0.1811(7) 0.4510(6) 0.7812(12) 0.0839(17) Uani 0.730(7) 1 d D . P A 1
 H2A H 0.257906 0.491934 0.729533 0.101 Uiso 0.730(7) 1 calc R U P A 1
 H2B H 0.169595 0.496967 0.895367 0.101 Uiso 0.730(7) 1 calc R U P A 1
 C3 C 0.1618(3) 0.3520(3) 0.8988(7) 0.0661(8) Uani 1 1 d D . . . .
 H3AA H 0.085368 0.312209 0.953025 0.079 Uiso 0.730(7) 1 calc R U P A 1
 H3AB H 0.208751 0.372210 1.040150 0.079 Uiso 0.730(7) 1 calc R U P A 1
 H3BC H 0.230020 0.405791 0.977039 0.079 Uiso 0.270(7) 1 calc R U P A 2
 H3BD H 0.107910 0.309837 1.022501 0.079 Uiso 0.270(7) 1 calc R U P A 2
 C4 C 0.2868(2) 0.2987(2) 0.7011(4) 0.0420(6) Uani 1 1 d . . . . .
 C5 C 0.27470(19) 0.19349(19) 0.6077(4) 0.0390(5) Uani 1 1 d . . . . .
 H5 H 0.276513 0.152068 0.748292 0.047 Uiso 1 1 calc R U . . .
 C6 C 0.3608(2) 0.2012(2) 0.4442(4) 0.0401(5) Uani 1 1 d . . . . .
 C7 C 0.4058(3) 0.1353(3) 0.4831(6) 0.0586(8) Uani 1 1 d . . . . .
 H7 H 0.383404 0.087866 0.614994 0.070 Uiso 1 1 calc R U . . .
 C8 C 0.4841(3) 0.1390(4) 0.3276(9) 0.0781(12) Uani 1 1 d . . . . .
 H8 H 0.515890 0.094982 0.355949 0.094 Uiso 1 1 calc R U . . .
 C9 C 0.5149(3) 0.2056(4) 0.1354(8) 0.0794(13) Uani 1 1 d . . . . .
 H9 H 0.566716 0.206605 0.028386 0.095 Uiso 1 1 calc R U . . .
 C10 C 0.4710(3) 0.2713(3) 0.0962(6) 0.0648(9) Uani 1 1 d . . . . .
 H10 H 0.493414 0.318184 -0.036661 0.078 Uiso 1 1 calc R U . . .
 C11 C 0.3948(2) 0.2694(2) 0.2491(5) 0.0478(6) Uani 1 1 d . . . . .
 H11 H 0.365130 0.315228 0.220772 0.057 Uiso 1 1 calc R U . . .
 C12 C 0.15648(19) 0.13311(19) 0.5179(5) 0.0399(5) Uani 1 1 d . . . . .
 H12 H 0.121174 0.052889 0.543296 0.048 Uiso 1 1 calc R U . . .
 C13 C 0.1027(2) 0.1831(2) 0.6620(5) 0.0445(6) Uani 1 1 d . . . . .
 C14 C 0.123(5) 0.538(3) 0.478(9) 0.147(10) Uani 0.68(11) 1 d D . P A 1
 H14A H 0.066087 0.522553 0.361698 0.220 Uiso 0.68(11) 1 calc R U P A 1
 H14B H 0.194527 0.579910 0.402271 0.220 Uiso 0.68(11) 1 calc R U P A 1
 H14C H 0.117672 0.580511 0.607544 0.220 Uiso 0.68(11) 1 calc R U P A 1
 C2A C 0.1181(17) 0.4124(16) 0.742(4) 0.0839(17) Uani 0.270(7) 1 d D . P A 2
 H2AA H 0.053524 0.358267 0.653726 0.101 Uiso 0.270(7) 1 calc R U P A 2
 H2AB H 0.095178 0.453752 0.844683 0.101 Uiso 0.270(7) 1 calc R U P A 2
 C1A C 0.1998(16) 0.4863(16) 0.578(3) 0.0865(17) Uani 0.270(7) 1 d D . P A 2
 H1AA H 0.215096 0.443861 0.461100 0.104 Uiso 0.270(7) 1 calc R U P A 2
 H1AB H 0.267980 0.533678 0.664064 0.104 Uiso 0.270(7) 1 calc R U P A 2
 C14A C 0.163(7) 0.558(7) 0.447(17) 0.147(10) Uani 0.32(11) 1 d D . P A 2
 H14D H 0.090879 0.512921 0.377162 0.220 Uiso 0.32(11) 1 d R U P A 2
 H14E H 0.215359 0.599351 0.322542 0.220 Uiso 0.32(11) 1 d R U P A 2
 H14F H 0.160339 0.608101 0.561222 0.220 Uiso 0.32(11) 1 d R U P A 2


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 O1 H1 0.8400 . ?
 O1 C12 1.418(3) . ?
 O2 C13 1.219(3) . ?
 O3 C4 1.196(3) . ?
 N1 C3 1.467(4) . ?
 N1 C4 1.400(3) . ?
 N1 C13 1.362(4) . ?
 C1 H1A 0.9900 . ?
 C1 H1B 0.9900 . ?
 C1 C2 1.490(9) . ?
 C1 C14 1.535(16) . ?
 C2 H2A 0.9900 . ?
 C2 H2B 0.9900 . ?
 C2 C3 1.454(7) . ?
 C3 H3AA 0.9900 . ?
 C3 H3AB 0.9900 . ?
 C3 H3BC 0.9900 . ?
 C3 H3BD 0.9900 . ?
 C3 C2A 1.564(17) . ?
 C4 C5 1.513(4) . ?
 C5 H5 1.0000 . ?
 C5 C6 1.496(4) . ?
 C5 C12 1.542(3) . ?
 C6 C7 1.390(4) . ?
 C6 C11 1.390(4) . ?
 C7 H7 0.9500 . ?
 C7 C8 1.402(5) . ?
 C8 H8 0.9500 . ?
 C8 C9 1.366(7) . ?
 C9 H9 0.9500 . ?
 C9 C10 1.374(6) . ?
 C10 H10 0.9500 . ?
 C10 C11 1.378(4) . ?
 C11 H11 0.9500 . ?
 C12 H12 1.0000 . ?
 C12 C13 1.518(4) . ?
 C14 H14A 0.9800 . ?
 C14 H14B 0.9800 . ?
 C14 H14C 0.9800 . ?
 C2A H2AA 0.9900 . ?
 C2A H2AB 0.9900 . ?
 C2A C1A 1.45(2) . ?
 C1A H1AA 0.9900 . ?
 C1A H1AB 0.9900 . ?
 C1A C14A 1.55(3) . ?
 C14A H14D 0.9800 . ?
 C14A H14E 0.9800 . ?
 C14A H14F 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
 C12 O1 H1 109.5 . . ?
 C4 N1 C3 122.8(2) . . ?
 C13 N1 C3 124.3(2) . . ?
 C13 N1 C4 112.9(2) . . ?
 H1A C1 H1B 108.1 . . ?
 C2 C1 H1A 109.5 . . ?
 C2 C1 H1B 109.5 . . ?
 C2 C1 C14 110.8(16) . . ?
 C14 C1 H1A 109.5 . . ?
 C14 C1 H1B 109.5 . . ?
 C1 C2 H2A 108.9 . . ?
 C1 C2 H2B 108.9 . . ?
 H2A C2 H2B 107.7 . . ?
 C3 C2 C1 113.5(6) . . ?
 C3 C2 H2A 108.9 . . ?
 C3 C2 H2B 108.9 . . ?
 N1 C3 H3AA 108.6 . . ?
 N1 C3 H3AB 108.6 . . ?
 N1 C3 H3BC 109.6 . . ?
 N1 C3 H3BD 109.6 . . ?
 N1 C3 C2A 110.1(8) . . ?
 C2 C3 N1 114.9(4) . . ?
 C2 C3 H3AA 108.6 . . ?
 C2 C3 H3AB 108.6 . . ?
 H3AA C3 H3AB 107.5 . . ?
 H3BC C3 H3BD 108.2 . . ?
 C2A C3 H3BC 109.6 . . ?
 C2A C3 H3BD 109.6 . . ?
 O3 C4 N1 124.0(2) . . ?
 O3 C4 C5 129.1(2) . . ?
 N1 C4 C5 106.8(2) . . ?
 C4 C5 H5 106.1 . . ?
 C4 C5 C12 102.7(2) . . ?
 C6 C5 C4 117.4(2) . . ?
 C6 C5 H5 106.1 . . ?
 C6 C5 C12 117.3(2) . . ?
 C12 C5 H5 106.1 . . ?
 C7 C6 C5 119.1(3) . . ?
 C7 C6 C11 118.7(3) . . ?
 C11 C6 C5 122.2(2) . . ?
 C6 C7 H7 120.0 . . ?
 C6 C7 C8 119.9(4) . . ?
 C8 C7 H7 120.0 . . ?
 C7 C8 H8 119.9 . . ?
 C9 C8 C7 120.1(3) . . ?
 C9 C8 H8 119.9 . . ?
 C8 C9 H9 119.9 . . ?
 C8 C9 C10 120.3(3) . . ?
 C10 C9 H9 119.9 . . ?
 C9 C10 H10 119.9 . . ?
 C9 C10 C11 120.2(4) . . ?
 C11 C10 H10 119.9 . . ?
 C6 C11 H11 119.6 . . ?
 C10 C11 C6 120.8(3) . . ?
 C10 C11 H11 119.6 . . ?
 O1 C12 C5 112.94(19) . . ?
 O1 C12 H12 111.9 . . ?
 O1 C12 C13 104.7(2) . . ?
 C5 C12 H12 111.9 . . ?
 C13 C12 C5 103.0(2) . . ?
 C13 C12 H12 111.9 . . ?
 O2 C13 N1 125.0(3) . . ?
 O2 C13 C12 126.8(3) . . ?
 N1 C13 C12 108.2(2) . . ?
 C1 C14 H14A 109.5 . . ?
 C1 C14 H14B 109.5 . . ?
 C1 C14 H14C 109.5 . . ?
 H14A C14 H14B 109.5 . . ?
 H14A C14 H14C 109.5 . . ?
 H14B C14 H14C 109.5 . . ?
 C3 C2A H2AA 109.3 . . ?
 C3 C2A H2AB 109.3 . . ?
 H2AA C2A H2AB 107.9 . . ?
 C1A C2A C3 111.7(14) . . ?
 C1A C2A H2AA 109.3 . . ?
 C1A C2A H2AB 109.3 . . ?
 C2A C1A H1AA 109.2 . . ?
 C2A C1A H1AB 109.2 . . ?
 C2A C1A C14A 112(3) . . ?
 H1AA C1A H1AB 107.9 . . ?
 C14A C1A H1AA 109.2 . . ?
 C14A C1A H1AB 109.2 . . ?
 C1A C14A H14D 110.7 . . ?
 C1A C14A H14E 109.7 . . ?
 C1A C14A H14F 108.0 . . ?
 H14D C14A H14E 109.5 . . ?
 H14D C14A H14F 109.5 . . ?
 H14E C14A H14F 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 C12 C13 O2 76.7(3) . . . . ?
 O1 C12 C13 N1 -100.3(2) . . . . ?
 O3 C4 C5 C6 -30.5(4) . . . . ?
 O3 C4 C5 C12 -160.9(3) . . . . ?
 N1 C3 C2A C1A -66.7(17) . . . . ?
 N1 C4 C5 C6 153.6(2) . . . . ?
 N1 C4 C5 C12 23.3(3) . . . . ?
 C1 C2 C3 N1 61.9(6) . . . . ?
 C3 N1 C4 O3 -11.1(4) . . . . ?
 C3 N1 C4 C5 165.0(3) . . . . ?
 C3 N1 C13 O2 1.4(4) . . . . ?
 C3 N1 C13 C12 178.5(3) . . . . ?
 C3 C2A C1A C14A -172(5) . . . . ?
 C4 N1 C3 C2 75.6(5) . . . . ?
 C4 N1 C3 C2A 108.8(9) . . . . ?
 C4 N1 C13 O2 179.5(2) . . . . ?
 C4 N1 C13 C12 -3.5(3) . . . . ?
 C4 C5 C6 C7 132.3(3) . . . . ?
 C4 C5 C6 C11 -50.0(3) . . . . ?
 C4 C5 C12 O1 88.0(2) . . . . ?
 C4 C5 C12 C13 -24.3(2) . . . . ?
 C5 C6 C7 C8 178.0(3) . . . . ?
 C5 C6 C11 C10 -177.3(2) . . . . ?
 C5 C12 C13 O2 -165.1(3) . . . . ?
 C5 C12 C13 N1 18.0(3) . . . . ?
 C6 C5 C12 O1 -42.4(3) . . . . ?
 C6 C5 C12 C13 -154.7(2) . . . . ?
 C6 C7 C8 C9 -1.2(5) . . . . ?
 C7 C6 C11 C10 0.4(4) . . . . ?
 C7 C8 C9 C10 1.5(5) . . . . ?
 C8 C9 C10 C11 -0.8(5) . . . . ?
 C9 C10 C11 C6 -0.2(5) . . . . ?
 C11 C6 C7 C8 0.3(4) . . . . ?
 C12 C5 C6 C7 -104.5(3) . . . . ?
 C12 C5 C6 C11 73.2(3) . . . . ?
 C13 N1 C3 C2 -106.6(5) . . . . ?
 C13 N1 C3 C2A -73.3(9) . . . . ?
 C13 N1 C4 O3 170.8(3) . . . . ?
 C13 N1 C4 C5 -13.0(3) . . . . ?
 C14 C1 C2 C3 172(3) . . . . ?

_olex2_submission_special_instructions  'No special instructions were received'
