data_exp_2464
_audit_creation_date               2019-05-29
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2014/7'
_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           'C22 H21 N O3'
_chemical_formula_sum              'C22 H21 N O3'
_chemical_formula_weight           347.40
_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                     11.3444(2)
_cell_length_b                     16.6403(3)
_cell_length_c                     10.0554(2)
_cell_angle_alpha                  90
_cell_angle_beta                   103.695(2)
_cell_angle_gamma                  90
_cell_volume                       1844.23(6)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      5592
_cell_measurement_temperature      100.00(10)
_cell_measurement_theta_max        75.8120
_cell_measurement_theta_min        3.9990
_shelx_estimated_absorpt_T_max     0.878
_shelx_estimated_absorpt_T_min     0.825
_exptl_absorpt_coefficient_mu      0.667
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.43630
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.34b (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'clear colourless'
_exptl_crystal_colour_lustre       clear
_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               736
_exptl_crystal_size_max            0.3
_exptl_crystal_size_mid            0.3
_exptl_crystal_size_min            0.2
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0428
_diffrn_reflns_av_unetI/netI       0.0448
_diffrn_reflns_Laue_measured_fraction_full  0.998
_diffrn_reflns_Laue_measured_fraction_max  0.998
_diffrn_reflns_limit_h_max         13
_diffrn_reflns_limit_h_min         -13
_diffrn_reflns_limit_k_max         19
_diffrn_reflns_limit_k_min         -18
_diffrn_reflns_limit_l_max         7
_diffrn_reflns_limit_l_min         -12
_diffrn_reflns_number              10184
_diffrn_reflns_point_group_measured_fraction_full  0.998
_diffrn_reflns_point_group_measured_fraction_max  0.998
_diffrn_reflns_theta_full          67.080
_diffrn_reflns_theta_max           67.080
_diffrn_reflns_theta_min           4.011
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        100.00(10)
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   ?
_diffrn_detector_type              HyPix
_diffrn_measured_fraction_theta_full  0.998
_diffrn_measured_fraction_theta_max  0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -33.00  63.00   0.50    0.07    --   43.18 -37.00 -60.00  192
  2  ω     82.00 116.00   0.50    0.26    --  109.88-115.00-114.00   68
  3  ω     37.00 125.00   0.50    0.26    --  109.88 -30.00-180.00  176
  4  ω    100.00 171.00   0.50    0.26    --  109.88 115.00 -25.00  142
  5  ω     88.00 117.00   0.50    0.26    --  109.88  61.00 120.00   58
  6  ω    124.00 178.00   0.50    0.26    --  109.88  61.00 120.00  108
  7  ω     87.00 178.00   0.50    0.26    --  109.88  30.00 150.00  182
  8  ω     92.00 137.00   0.50    0.26    --  109.88 -77.00  60.00   90
  9  ω     82.00 112.00   0.50    0.26    --  109.88-125.00 120.00   60
 10  ω     76.00 101.00   0.50    0.26    --  109.88-168.00 100.00   50
 11  ω     49.00 103.00   0.50    0.26    --  109.88 -94.00  90.00  108
 12  ω     40.00  65.00   0.50    0.26    --  109.88 -77.00  60.00   50
 13  ω    -71.00 -46.00   0.50    0.07    --  -43.18 115.00 -25.00   50
 14  ω   -119.00 -76.00   0.50    0.07    --  -43.18 168.00 119.00   86
 15  ω     66.00  92.00   0.50    0.07    --   43.18 168.00 119.00   52
 16  ω     77.00 154.00   0.50    0.26    --  109.88 168.00 119.00  154
 17  ω    -98.00 -56.00   0.50    0.07    --  -43.18-168.00 100.00   84
 18  ω   -116.00 -31.00   0.50    0.07    --  -43.18 -57.00 150.00  170
 19  ω   -146.00-121.00   0.50    0.26    --  -90.25-115.00-114.00   50
 20  ω   -136.00-104.00   0.50    0.26    --  -90.25 -94.00   0.00   64
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        0.1246343000
_diffrn_orient_matrix_UB_12        0.0312499000
_diffrn_orient_matrix_UB_13        -0.0129046000
_diffrn_orient_matrix_UB_21        0.0518793000
_diffrn_orient_matrix_UB_22        -0.0857795000
_diffrn_orient_matrix_UB_23        0.0230112000
_diffrn_orient_matrix_UB_31        -0.0362573000
_diffrn_orient_matrix_UB_32        -0.0152720000
_diffrn_orient_matrix_UB_33        -0.1554908000
_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                'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  2897
_reflns_number_total               3280
_reflns_odcompleteness_completeness  99.77
_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 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_collection         'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_reduction          'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_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           0.176
_refine_diff_density_min           -0.238
_refine_diff_density_rms           0.050
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.061
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       258
_refine_ls_number_reflns           3280
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0529
_refine_ls_R_factor_gt             0.0468
_refine_ls_restrained_S_all        1.061
_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)+(0.0689P)²+0.5153P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1209
_refine_ls_wR_factor_ref           0.1286
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C17A) = Uanis(C17B)
Uanis(C19B) = Uanis(C18A)
Uanis(C21A) = Uanis(C21B)
Uanis(C20A) = Uanis(C20B)
Uanis(C18B) = Uanis(C19A)
3. Others
 Sof(C17A)=Sof(C18A)=Sof(C19A)=Sof(H19A)=Sof(H19B)=Sof(H19C)=Sof(C20A)=
 Sof(H20D)=Sof(H20E)=Sof(H20F)=Sof(C21A)=Sof(H21D)=Sof(H21E)=Sof(H21F)=1-FVAR(1)
 Sof(C17B)=Sof(C18B)=Sof(H18A)=Sof(H18B)=Sof(H18C)=Sof(C19B)=Sof(C20B)=
 Sof(H20A)=Sof(H20B)=Sof(H20C)=Sof(C21B)=Sof(H21A)=Sof(H21B)=Sof(H21C)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C6(H6), C8(H8), C12(H12), C13(H13), C15(H15), C16(H16)
4.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C18B(H18A,H18B,H18C), C20B(H20A,H20B,H20C), C21B(H21A,H21B,
 H21C), C19A(H19A,H19B,H19C), C20A(H20D,H20E,H20F), C21A(H21D,H21E,H21F)
;
_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 0.37584(9) 0.66804(6) 0.63175(10) 0.0309(3) Uani 1 1 d . . . . .
 O2 O 0.22024(9) 0.65532(6) 0.44488(11) 0.0312(3) Uani 1 1 d . . . . .
 O3 O 0.13715(10) 1.01746(7) 0.58689(12) 0.0365(3) Uani 1 1 d . . . . .
 N1 N 0.33396(11) 0.41798(8) 0.43679(13) 0.0302(3) Uani 1 1 d . . . . .
 C1 C 0.53432(15) 0.43547(11) 0.83432(17) 0.0376(4) Uani 1 1 d . . . . .
 H1 H 0.5781 0.4421 0.9243 0.045 Uiso 1 1 calc R . . . .
 C2 C 0.52999(15) 0.35938(11) 0.77294(18) 0.0393(4) Uani 1 1 d . . . . .
 H2 H 0.5711 0.3166 0.8229 0.047 Uiso 1 1 calc R . . . .
 C3 C 0.46577(15) 0.34702(10) 0.63969(18) 0.0354(4) Uani 1 1 d . . . . .
 H3 H 0.4628 0.2967 0.5987 0.043 Uiso 1 1 calc R . . . .
 C4 C 0.40552(13) 0.41301(9) 0.56881(16) 0.0299(3) Uani 1 1 d . . . . .
 C5 C 0.40926(13) 0.48956(9) 0.62876(15) 0.0279(3) Uani 1 1 d . . . . .
 C6 C 0.47509(14) 0.50058(10) 0.76416(16) 0.0322(4) Uani 1 1 d . . . . .
 H6 H 0.4787 0.5507 0.8058 0.039 Uiso 1 1 calc R . . . .
 C7 C 0.30855(17) 0.35207(10) 0.33976(18) 0.0405(4) Uani 1 1 d . . . . .
 H7A H 0.2688 0.3096 0.3767 0.061 Uiso 1 1 calc GR . . . .
 H7B H 0.3832 0.3325 0.3228 0.061 Uiso 1 1 calc GR . . . .
 H7C H 0.2568 0.3706 0.2555 0.061 Uiso 1 1 calc GR . . . .
 C8 C 0.29204(13) 0.49425(9) 0.41245(15) 0.0283(3) Uani 1 1 d . . . . .
 H8 H 0.2419 0.5123 0.3310 0.034 Uiso 1 1 calc R . . . .
 C9 C 0.33516(13) 0.54077(9) 0.52682(15) 0.0270(3) Uani 1 1 d . . . . .
 C10 C 0.31685(13) 0.62559(9) 0.54290(14) 0.0261(3) Uani 1 1 d . . . . .
 C11 C 0.20108(13) 0.73818(9) 0.45209(14) 0.0282(3) Uani 1 1 d . . . . .
 C12 C 0.12935(14) 0.76705(9) 0.53611(15) 0.0304(3) Uani 1 1 d . . . . .
 H12 H 0.0943 0.7318 0.5874 0.036 Uiso 1 1 calc R . . . .
 C13 C 0.11092(14) 0.84903(9) 0.54217(15) 0.0300(3) Uani 1 1 d . . . . .
 H13 H 0.0651 0.8693 0.6000 0.036 Uiso 1 1 calc R . . . .
 C14 C 0.16083(13) 0.90167(9) 0.46194(14) 0.0291(3) Uani 1 1 d . . . . .
 C15 C 0.22986(14) 0.87074(10) 0.37588(15) 0.0313(3) Uani 1 1 d . . . . .
 H15 H 0.2617 0.9054 0.3207 0.038 Uiso 1 1 calc R . . . .
 C16 C 0.25147(13) 0.78880(10) 0.37199(15) 0.0301(3) Uani 1 1 d . . . . .
 H16 H 0.2991 0.7683 0.3163 0.036 Uiso 1 1 calc R . . . .
 C17 C 0.14819(15) 0.99022(10) 0.47809(17) 0.0357(4) Uani 1 1 d . . . . .
 C17B C 0.1742(3) 1.05293(17) 0.3825(3) 0.0318(6) Uani 0.603(2) 1 d . . P A 1
 C18B C 0.2532(19) 1.1238(8) 0.446(2) 0.0455(19) Uani 0.603(2) 1 d . . P A 1
 H18A H 0.2031 1.1644 0.4727 0.068 Uiso 0.603(2) 1 calc GR . P A 1
 H18B H 0.2938 1.1457 0.3809 0.068 Uiso 0.603(2) 1 calc GR . P A 1
 H18C H 0.3123 1.1058 0.5256 0.068 Uiso 0.603(2) 1 calc GR . P A 1
 C19B C 0.1169(2) 1.04811(16) 0.2495(3) 0.0342(5) Uani 0.603(2) 1 d . . P A 1
 C20B C 0.1261(4) 1.1137(2) 0.1487(4) 0.0484(8) Uani 0.603(2) 1 d . . P A 1
 H20A H 0.1321 1.0900 0.0635 0.073 Uiso 0.603(2) 1 calc GR . P A 1
 H20B H 0.1969 1.1457 0.1846 0.073 Uiso 0.603(2) 1 calc GR . P A 1
 H20C H 0.0552 1.1471 0.1339 0.073 Uiso 0.603(2) 1 calc GR . P A 1
 C21B C 0.0313(15) 0.9833(11) 0.1844(15) 0.0392(18) Uani 0.603(2) 1 d . . P A 1
 H21A H 0.0703 0.9493 0.1308 0.059 Uiso 0.603(2) 1 calc GR . P A 1
 H21B H -0.0397 1.0071 0.1264 0.059 Uiso 0.603(2) 1 calc GR . P A 1
 H21C H 0.0081 0.9520 0.2543 0.059 Uiso 0.603(2) 1 calc GR . P A 1
 C17A C 0.1213(4) 1.0326(3) 0.3329(5) 0.0318(6) Uani 0.397(2) 1 d . . P A 2
 C18A C 0.1749(4) 1.1040(3) 0.3291(4) 0.0342(5) Uani 0.397(2) 1 d . . P A 2
 C19A C 0.257(3) 1.1405(14) 0.450(3) 0.0455(19) Uani 0.397(2) 1 d . . P A 2
 H19A H 0.2145 1.1811 0.4876 0.068 Uiso 0.397(2) 1 calc GR . P A 2
 H19B H 0.3253 1.1642 0.4235 0.068 Uiso 0.397(2) 1 calc GR . P A 2
 H19C H 0.2853 1.0997 0.5178 0.068 Uiso 0.397(2) 1 calc GR . P A 2
 C20A C 0.1526(6) 1.1516(4) 0.1978(6) 0.0484(8) Uani 0.397(2) 1 d . . P A 2
 H20D H 0.1285 1.1158 0.1213 0.073 Uiso 0.397(2) 1 calc GR . P A 2
 H20E H 0.2257 1.1790 0.1922 0.073 Uiso 0.397(2) 1 calc GR . P A 2
 H20F H 0.0894 1.1901 0.1965 0.073 Uiso 0.397(2) 1 calc GR . P A 2
 C21A C 0.044(2) 0.9929(17) 0.207(3) 0.0392(18) Uani 0.397(2) 1 d . . P A 2
 H21D H 0.0945 0.9784 0.1461 0.059 Uiso 0.397(2) 1 calc GR . P A 2
 H21E H -0.0175 1.0296 0.1617 0.059 Uiso 0.397(2) 1 calc GR . P A 2
 H21F H 0.0072 0.9455 0.2333 0.059 Uiso 0.397(2) 1 calc GR . 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 C10 1.2091(18) . ?
 O2 C10 1.3805(17) . ?
 O2 C11 1.4005(18) . ?
 O3 C17 1.218(2) . ?
 N1 C4 1.385(2) . ?
 N1 C7 1.451(2) . ?
 N1 C8 1.357(2) . ?
 C1 C2 1.404(3) . ?
 C1 C6 1.378(2) . ?
 C2 C3 1.381(3) . ?
 C3 C4 1.397(2) . ?
 C4 C5 1.406(2) . ?
 C5 C6 1.401(2) . ?
 C5 C9 1.441(2) . ?
 C8 C9 1.377(2) . ?
 C9 C10 1.441(2) . ?
 C11 C12 1.390(2) . ?
 C11 C16 1.379(2) . ?
 C12 C13 1.384(2) . ?
 C13 C14 1.398(2) . ?
 C14 C15 1.396(2) . ?
 C14 C17 1.493(2) . ?
 C15 C16 1.388(2) . ?
 C17 C17B 1.495(3) . ?
 C17 C17A 1.585(5) . ?
 C17B C18B 1.527(14) . ?
 C17B C19B 1.344(5) . ?
 C19B C20B 1.510(4) . ?
 C19B C21B 1.494(14) . ?
 C17A C18A 1.340(7) . ?
 C17A C21A 1.51(2) . ?
 C18A C19A 1.48(3) . ?
 C18A C20A 1.508(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
 C10 O2 C11 115.00(11) . . ?
 C4 N1 C7 125.28(14) . . ?
 C8 N1 C4 109.24(13) . . ?
 C8 N1 C7 125.48(14) . . ?
 C6 C1 C2 121.46(16) . . ?
 C3 C2 C1 121.09(15) . . ?
 C2 C3 C4 117.40(15) . . ?
 N1 C4 C3 129.88(15) . . ?
 N1 C4 C5 107.96(13) . . ?
 C3 C4 C5 122.16(15) . . ?
 C4 C5 C9 106.12(13) . . ?
 C6 C5 C4 119.37(14) . . ?
 C6 C5 C9 134.49(14) . . ?
 C1 C6 C5 118.53(15) . . ?
 N1 C8 C9 109.59(13) . . ?
 C5 C9 C10 125.09(13) . . ?
 C8 C9 C5 107.08(13) . . ?
 C8 C9 C10 127.76(13) . . ?
 O1 C10 O2 121.68(13) . . ?
 O1 C10 C9 125.85(13) . . ?
 O2 C10 C9 112.46(12) . . ?
 C12 C11 O2 119.47(14) . . ?
 C16 C11 O2 118.69(13) . . ?
 C16 C11 C12 121.81(14) . . ?
 C13 C12 C11 118.93(14) . . ?
 C12 C13 C14 120.41(14) . . ?
 C13 C14 C17 119.54(14) . . ?
 C15 C14 C13 119.35(15) . . ?
 C15 C14 C17 120.91(14) . . ?
 C16 C15 C14 120.57(14) . . ?
 C11 C16 C15 118.89(14) . . ?
 O3 C17 C14 119.87(14) . . ?
 O3 C17 C17B 113.32(18) . . ?
 O3 C17 C17A 128.6(2) . . ?
 C14 C17 C17B 125.47(17) . . ?
 C14 C17 C17A 110.0(2) . . ?
 C17 C17B C18B 117.0(8) . . ?
 C19B C17B C17 118.4(3) . . ?
 C19B C17B C18B 124.2(8) . . ?
 C17B C19B C20B 122.1(3) . . ?
 C17B C19B C21B 126.1(7) . . ?
 C21B C19B C20B 111.6(7) . . ?
 C18A C17A C17 115.6(4) . . ?
 C18A C17A C21A 122.7(13) . . ?
 C21A C17A C17 121.7(12) . . ?
 C17A C18A C19A 122.9(12) . . ?
 C17A C18A C20A 120.5(5) . . ?
 C19A C18A C20A 116.6(13) . . ?

_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  1.940
_oxdiff_exptl_absorpt_empirical_full_min  0.570
