data_10681-12188_cat9-17
_audit_creation_date               2019-05-17
_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           'C28 H20 Cl N3 O3'
_chemical_formula_sum              'C28 H20 Cl N3 O3'
_chemical_formula_weight           481.92
_chemical_melting_point            ?
_chemical_oxdiff_formula           'C28 N3 O3 Cl'
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'
 'Cl' 'Cl' 0.3639 0.7018 '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        'orthorhombic'
_space_group_IT_number             61
_space_group_name_H-M_alt          'P b c a'
_space_group_name_Hall             '-P 2ac 2ab'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, -y, z+1/2'
 '-x, y+1/2, -z+1/2'
 'x+1/2, -y+1/2, -z'
 '-x, -y, -z'
 'x-1/2, y, -z-1/2'
 'x, -y-1/2, z-1/2'
 '-x-1/2, y-1/2, z'

_cell_length_a                     25.7343(10)
_cell_length_b                     7.6126(2)
_cell_length_c                     27.7175(8)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       5430.0(3)
_cell_formula_units_Z              8
_cell_measurement_reflns_used      5814
_cell_measurement_temperature      100(2)
_cell_measurement_theta_max        72.0520
_cell_measurement_theta_min        3.1700
_shelx_estimated_absorpt_T_max     0.864
_shelx_estimated_absorpt_T_min     0.743
_exptl_absorpt_coefficient_mu      1.503
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.86746
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              red
_exptl_crystal_colour_lustre       .
_exptl_crystal_colour_modifier     .
_exptl_crystal_colour_primary      red
_exptl_crystal_density_diffrn      1.179
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         plate
_exptl_crystal_F_000               2000
_exptl_crystal_preparation         ?
_exptl_crystal_size_max            0.21
_exptl_crystal_size_mid            0.19
_exptl_crystal_size_min            0.1
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0431
_diffrn_reflns_av_unetI/netI       0.0467
_diffrn_reflns_Laue_measured_fraction_full  0.992
_diffrn_reflns_Laue_measured_fraction_max  0.975
_diffrn_reflns_limit_h_max         31
_diffrn_reflns_limit_h_min         -32
_diffrn_reflns_limit_k_max         9
_diffrn_reflns_limit_k_min         -8
_diffrn_reflns_limit_l_max         32
_diffrn_reflns_limit_l_min         -34
_diffrn_reflns_number              23136
_diffrn_reflns_point_group_measured_fraction_full  0.992
_diffrn_reflns_point_group_measured_fraction_max  0.975
_diffrn_reflns_theta_full          67.684
_diffrn_reflns_theta_max           74.564
_diffrn_reflns_theta_min           3.189
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        100(2)
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   ?
_diffrn_detector_type              HyPix3000
_diffrn_measured_fraction_theta_full  0.992
_diffrn_measured_fraction_theta_max  0.975
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -12.00  28.00   0.50    1.84    --  -38.95  88.00-130.00   80
  2  ω    -61.00 -35.00   0.50    1.84    --  -38.95  88.00-130.00   52
  3  ω    -44.00  21.00   0.50    1.84    --  -38.95  34.00  56.00  130
  4  ω   -103.00 -63.00   0.50    1.84    --  -38.95 -34.00-100.00   80
  5  ω    -76.00 -51.00   0.50    1.84    --  -38.95 148.00 -77.00   50
  6  ω      4.00  29.00   0.50    1.84    --   38.95-123.00  38.00   50
  7  ω     26.00  67.00   0.50    1.84    --   38.95  34.00  56.00   82
  8  ω     38.00  64.00   0.50    1.84    --   38.95-148.00-125.00   52
  9  ω      6.00  62.00   0.50    1.84    --   38.95 -88.00 112.00  112
 10  ω    132.00 157.00   0.50    7.38    --  107.00 123.00 118.00   50
 11  ω     39.00  91.00   0.50    7.38    --  107.00 -88.00 112.00  104
 12  ω     76.00 109.00   0.50    7.38    --  107.00 123.00 118.00   66
 13  ω     80.00 120.00   0.50    7.38    --  107.00 -34.00-100.00   80
 14  ω    118.00 152.00   0.50    7.38    --  107.00  88.00-130.00   68
 15  ω    101.00 156.00   0.50    7.38    --  107.00  34.00  56.00  110
 16  ω     42.00  78.00   0.50    7.38    --  107.00-148.00-125.00   72
 17  ω    -60.00 -11.00   0.50    1.84    --  -38.95 138.00-120.00   98
 18  ω    -45.00 -20.00   0.50    1.84    --  -38.95 123.00 118.00   50
 19  ω      0.00  25.00   0.50    1.84    --   38.95 -34.00-100.00   50
 20  ω     12.00 101.00   0.50    1.84    --   38.95  77.00 150.00  178
 21  ω     82.00 107.00   0.50    1.84    --   38.95  32.00 -30.00   50
 22  ω     45.00  98.00   0.50    1.84    --   38.95  43.00-120.00  106
 23  ω     56.00  82.00   0.50    1.84    --   38.95  32.00-120.00   52
 24  ω     95.00 149.00   0.50    7.38    --  107.00  37.00-150.00  108
 25  ω     47.00 120.00   0.50    7.38    --  107.00-133.00 -30.00  146
 26  ω     88.00 156.00   0.50    7.38    --  107.00  69.00  30.00  136
 27  ω     74.00 111.00   0.50    7.38    --  107.00-111.00 120.00   74
 28  ω     42.00  68.00   0.50    7.38    --  107.00-111.00 120.00   52
 29  ω     92.00 155.00   0.50    7.38    --  107.00  77.00 120.00  126
 30  ω    -16.00  10.00   0.50    1.84    --   38.95 -34.00-100.00   52
 31  ω   -104.00 -79.00   0.50    1.84    --  -38.95 -65.00 150.00   50
 32  ω    -43.00 -17.00   0.50    1.84    --  -38.95 -65.00 150.00   52
 33  ω    -13.00  27.00   0.50    1.84    --  -38.95  32.00-120.00   80
 34  ω    -19.00   7.00   0.50    1.84    --   38.95 -32.00 120.00   52
 35  ω     92.00 149.00   0.50    7.38    --  107.00 111.00-120.00  114
 36  ω     81.00 157.00   0.50    7.38    --  107.00  93.00  90.00  152
 37  ω     54.00  60.00   0.50    7.38    --  107.00 -30.00   0.00   12
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type   
 'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        -0.0114177000
_diffrn_orient_matrix_UB_12        -0.0823634000
_diffrn_orient_matrix_UB_13        -0.0496461000
_diffrn_orient_matrix_UB_21        -0.0585177000
_diffrn_orient_matrix_UB_22        0.0328463000
_diffrn_orient_matrix_UB_23        0.0074919000
_diffrn_orient_matrix_UB_31        0.0054548000
_diffrn_orient_matrix_UB_32        0.1818907000
_diffrn_orient_matrix_UB_33        -0.0238387000
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             CuK\a
_diffrn_radiation_wavelength       1.54184
_diffrn_source                     'micro-focus sealed X-ray tube'
_diffrn_source_type                'SuperNova (Cu) X-ray Source'
_diffrn_special_details            ?
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  4131
_reflns_number_total               5425
_reflns_odcompleteness_completeness  98.92
_reflns_odcompleteness_iscentric   1
_reflns_odcompleteness_theta       72.42
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection         'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction          'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_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           0.346
_refine_diff_density_min           -0.405
_refine_diff_density_rms           0.049
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.054
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       318
_refine_ls_number_reflns           5425
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0841
_refine_ls_R_factor_gt             0.0648
_refine_ls_restrained_S_all        1.054
_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)+(0.0570P)²+4.9660P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1528
_refine_ls_wR_factor_ref           0.1637
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N1(H1A), C20(H20), C19(H19), C16(H16), C17(H17), C8(H8), C7(H7), C24(H24),
 C28(H28), C13(H13), C25(H25), C27(H27), C26(H26), C10(H10), C11(H11), C12(H12)
2.b Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C)
2.c Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       dual
_atom_sites_solution_secondary     ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 Cl1 Cl 0.20218(3) 0.60057(9) 0.07995(3) 0.0529(2) Uani 1 1 d . . . . .
 O1 O 0.25012(9) 0.7830(3) 0.28459(6) 0.0497(5) Uani 1 1 d . . . . .
 H1 H 0.2770 0.7492 0.2701 0.075 Uiso 1 1 calc GR . . . .
 O3 O 0.43118(10) 0.4081(3) 0.12344(7) 0.0580(6) Uani 1 1 d . . . . .
 O2 O 0.50956(10) 0.3797(3) 0.15733(8) 0.0592(6) Uani 1 1 d . . . . .
 N2 N 0.34671(11) 0.7242(3) 0.27723(7) 0.0434(6) Uani 1 1 d . . . . .
 N3 N 0.35718(11) 0.7863(3) 0.31938(8) 0.0475(6) Uani 1 1 d . . . . .
 N1 N 0.43902(11) 0.6617(3) 0.27134(9) 0.0492(6) Uani 1 1 d . . . . .
 H1A H 0.4477 0.7014 0.3000 0.059 Uiso 1 1 calc R . . . .
 C20 C 0.34682(11) 0.6493(3) 0.12899(9) 0.0373(6) Uani 1 1 d . . . . .
 H20 H 0.3786 0.6975 0.1178 0.045 Uiso 1 1 calc R . . . .
 C15 C 0.34459(11) 0.5765(3) 0.17510(9) 0.0364(6) Uani 1 1 d . . . . .
 C19 C 0.30369(11) 0.6527(3) 0.09928(9) 0.0371(6) Uani 1 1 d . . . . .
 H19 H 0.3058 0.7012 0.0678 0.045 Uiso 1 1 calc R . . . .
 C2 C 0.39029(12) 0.5857(3) 0.20720(9) 0.0398(6) Uani 1 1 d . . . . .
 C16 C 0.29771(12) 0.5045(3) 0.19077(9) 0.0392(6) Uani 1 1 d . . . . .
 H16 H 0.2957 0.4528 0.2219 0.047 Uiso 1 1 calc R . . . .
 C17 C 0.25379(12) 0.5072(3) 0.16146(9) 0.0398(6) Uani 1 1 d . . . . .
 H17 H 0.2220 0.4573 0.1722 0.048 Uiso 1 1 calc R . . . .
 C18 C 0.25732(12) 0.5841(3) 0.11629(9) 0.0393(6) Uani 1 1 d . . . . .
 C1 C 0.38925(12) 0.6573(3) 0.25322(10) 0.0415(7) Uani 1 1 d . . . . .
 C3 C 0.44383(13) 0.5432(3) 0.19790(10) 0.0462(7) Uani 1 1 d . . . . .
 C5 C 0.31460(14) 0.8554(3) 0.34427(9) 0.0473(8) Uani 1 1 d . . . . .
 C6 C 0.26350(14) 0.8511(3) 0.32774(9) 0.0488(8) Uani 1 1 d . . . . .
 C21 C 0.46549(14) 0.4387(3) 0.15882(10) 0.0490(7) Uani 1 1 d . . . . .
 C4 C 0.47266(13) 0.5959(3) 0.23834(11) 0.0492(7) Uani 1 1 d . . . . .
 C9 C 0.28446(18) 0.9915(4) 0.41982(10) 0.0620(10) Uani 1 1 d . . . . .
 C14 C 0.32589(16) 0.9303(4) 0.39084(10) 0.0564(9) Uani 1 1 d . . . . .
 C23 C 0.52901(14) 0.5982(3) 0.24839(13) 0.0561(9) Uani 1 1 d . . . . .
 C8 C 0.23339(18) 0.9835(4) 0.40125(11) 0.0639(11) Uani 1 1 d . . . . .
 H8 H 0.2054 1.0258 0.4204 0.077 Uiso 1 1 calc R . . . .
 C7 C 0.22317(16) 0.9169(4) 0.35678(10) 0.0567(9) Uani 1 1 d . . . . .
 H7 H 0.1884 0.9148 0.3452 0.068 Uiso 1 1 calc R . . . .
 C24 C 0.54771(15) 0.5434(4) 0.29329(14) 0.0614(9) Uani 1 1 d . . . . .
 H24 H 0.5246 0.4975 0.3168 0.074 Uiso 1 1 calc R . . . .
 C28 C 0.56314(15) 0.6633(4) 0.21442(14) 0.0622(9) Uani 1 1 d . . . . .
 H28 H 0.5505 0.6998 0.1838 0.075 Uiso 1 1 calc R . . . .
 C13 C 0.37690(18) 0.9449(4) 0.40882(12) 0.0711(12) Uani 1 1 d . . . . .
 H13 H 0.4056 0.9078 0.3898 0.085 Uiso 1 1 calc R . . . .
 C25 C 0.60099(16) 0.5572(4) 0.30314(16) 0.0723(12) Uani 1 1 d . . . . .
 H25 H 0.6142 0.5202 0.3335 0.087 Uiso 1 1 calc R . . . .
 C27 C 0.61581(16) 0.6760(4) 0.22466(17) 0.0715(11) Uani 1 1 d . . . . .
 H27 H 0.6391 0.7205 0.2011 0.086 Uiso 1 1 calc R . . . .
 C26 C 0.63416(17) 0.6242(4) 0.26880(17) 0.0735(12) Uani 1 1 d . . . . .
 H26 H 0.6702 0.6347 0.2758 0.088 Uiso 1 1 calc R . . . .
 C10 C 0.2946(2) 1.0624(4) 0.46608(11) 0.0791(14) Uani 1 1 d . . . . .
 H10 H 0.2666 1.1040 0.4853 0.095 Uiso 1 1 calc R . . . .
 C22 C 0.44925(17) 0.2979(5) 0.08506(12) 0.0742(12) Uani 1 1 d . . . . .
 H22A H 0.4210 0.2785 0.0619 0.111 Uiso 1 1 calc GR . . . .
 H22B H 0.4606 0.1848 0.0983 0.111 Uiso 1 1 calc GR . . . .
 H22C H 0.4785 0.3549 0.0687 0.111 Uiso 1 1 calc GR . . . .
 C11 C 0.3437(2) 1.0717(5) 0.48322(13) 0.0968(18) Uani 1 1 d . . . . .
 H11 H 0.3502 1.1172 0.5145 0.116 Uiso 1 1 calc R . . . .
 C12 C 0.3848(2) 1.0134(5) 0.45427(13) 0.0940(17) Uani 1 1 d . . . . .
 H12 H 0.4193 1.0214 0.4663 0.113 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
 Cl1 C18 1.745(3) . ?
 O1 C6 1.349(3) . ?
 O3 C21 1.340(4) . ?
 O3 C22 1.432(4) . ?
 O2 C21 1.220(4) . ?
 N2 N3 1.289(3) . ?
 N2 C1 1.379(4) . ?
 N3 C5 1.397(4) . ?
 N1 C1 1.376(4) . ?
 N1 C4 1.355(4) . ?
 C20 C15 1.394(3) . ?
 C20 C19 1.382(4) . ?
 C15 C2 1.476(4) . ?
 C15 C16 1.395(4) . ?
 C19 C18 1.385(4) . ?
 C2 C1 1.387(4) . ?
 C2 C3 1.439(4) . ?
 C16 C17 1.392(4) . ?
 C17 C18 1.385(3) . ?
 C3 C21 1.455(4) . ?
 C3 C4 1.403(4) . ?
 C5 C6 1.393(5) . ?
 C5 C14 1.441(4) . ?
 C6 C7 1.406(5) . ?
 C4 C23 1.477(5) . ?
 C9 C14 1.414(5) . ?
 C9 C8 1.413(5) . ?
 C9 C10 1.416(4) . ?
 C14 C13 1.408(5) . ?
 C23 C24 1.398(5) . ?
 C23 C28 1.380(5) . ?
 C8 C7 1.358(4) . ?
 C24 C25 1.402(5) . ?
 C28 C27 1.388(5) . ?
 C13 C12 1.379(4) . ?
 C25 C26 1.377(6) . ?
 C27 C26 1.369(6) . ?
 C10 C11 1.351(7) . ?
 C11 C12 1.401(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
 C21 O3 C22 115.6(3) . . ?
 N3 N2 C1 114.0(3) . . ?
 N2 N3 C5 114.9(3) . . ?
 C4 N1 C1 109.8(2) . . ?
 C19 C20 C15 121.4(3) . . ?
 C20 C15 C2 120.1(3) . . ?
 C20 C15 C16 118.5(3) . . ?
 C16 C15 C2 121.3(2) . . ?
 C20 C19 C18 118.8(2) . . ?
 C1 C2 C15 123.9(3) . . ?
 C1 C2 C3 105.8(2) . . ?
 C3 C2 C15 130.1(2) . . ?
 C17 C16 C15 121.0(2) . . ?
 C18 C17 C16 118.7(3) . . ?
 C19 C18 Cl1 118.49(19) . . ?
 C17 C18 Cl1 119.9(2) . . ?
 C17 C18 C19 121.6(3) . . ?
 N2 C1 C2 127.2(3) . . ?
 N1 C1 N2 123.6(2) . . ?
 N1 C1 C2 109.1(3) . . ?
 C2 C3 C21 128.6(3) . . ?
 C4 C3 C2 107.4(3) . . ?
 C4 C3 C21 123.3(3) . . ?
 N3 C5 C14 115.7(3) . . ?
 C6 C5 N3 124.7(2) . . ?
 C6 C5 C14 119.6(3) . . ?
 O1 C6 C5 122.8(3) . . ?
 O1 C6 C7 117.2(3) . . ?
 C5 C6 C7 120.0(3) . . ?
 O3 C21 C3 112.8(3) . . ?
 O2 C21 O3 121.6(3) . . ?
 O2 C21 C3 125.6(3) . . ?
 N1 C4 C3 107.9(3) . . ?
 N1 C4 C23 119.7(3) . . ?
 C3 C4 C23 132.3(3) . . ?
 C14 C9 C10 120.0(4) . . ?
 C8 C9 C14 118.7(3) . . ?
 C8 C9 C10 121.2(4) . . ?
 C9 C14 C5 119.2(3) . . ?
 C13 C14 C5 122.4(3) . . ?
 C13 C14 C9 118.4(3) . . ?
 C24 C23 C4 120.1(3) . . ?
 C28 C23 C4 120.1(3) . . ?
 C28 C23 C24 119.7(3) . . ?
 C7 C8 C9 121.8(4) . . ?
 C8 C7 C6 120.6(4) . . ?
 C23 C24 C25 119.2(4) . . ?
 C23 C28 C27 120.5(4) . . ?
 C12 C13 C14 119.4(4) . . ?
 C26 C25 C24 120.0(4) . . ?
 C26 C27 C28 120.0(4) . . ?
 C27 C26 C25 120.7(4) . . ?
 C11 C10 C9 120.8(4) . . ?
 C10 C11 C12 119.2(3) . . ?
 C13 C12 C11 122.1(5) . . ?

_olex2_submission_special_instructions  'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max  2.907
_oxdiff_exptl_absorpt_empirical_full_min  0.573
