data_2-43-01
_audit_creation_date               2019-10-04
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_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. (2008). Acta Cryst. A64, 112-122.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C24 H23 N3 O5'
_chemical_formula_sum              'C24 H23 N3 O5'
_chemical_formula_weight           433.45
_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' 0.0033 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'

_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                     15.1398(8)
_cell_length_b                     11.4003(6)
_cell_length_c                     24.1150(15)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       4162.2(4)
_cell_formula_units_Z              8
_cell_measurement_reflns_used      3922
_cell_measurement_temperature      100.00(10)
_cell_measurement_theta_max        29.0720
_cell_measurement_theta_min        2.3930
_shelx_estimated_absorpt_T_max     0.988
_shelx_estimated_absorpt_T_min     0.986
_exptl_absorpt_coefficient_mu      0.098
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.88251
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              red
_exptl_crystal_colour_primary      red
_exptl_crystal_density_diffrn      1.383
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               1824
_exptl_crystal_size_max            0.14
_exptl_crystal_size_mid            0.13
_exptl_crystal_size_min            0.12
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0299
_diffrn_reflns_av_unetI/netI       0.0357
_diffrn_reflns_Laue_measured_fraction_full  0.999
_diffrn_reflns_Laue_measured_fraction_max  0.999
_diffrn_reflns_limit_h_max         18
_diffrn_reflns_limit_h_min         -17
_diffrn_reflns_limit_k_max         9
_diffrn_reflns_limit_k_min         -13
_diffrn_reflns_limit_l_max         23
_diffrn_reflns_limit_l_min         -28
_diffrn_reflns_number              10556
_diffrn_reflns_point_group_measured_fraction_full  0.999
_diffrn_reflns_point_group_measured_fraction_max  0.999
_diffrn_reflns_theta_full          24.995
_diffrn_reflns_theta_max           24.995
_diffrn_reflns_theta_min           2.159
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        100.00(10)
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   5.2684
_diffrn_detector_type              AtlasS2
_diffrn_measured_fraction_theta_full  0.999
_diffrn_measured_fraction_theta_max  0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -59.00  10.00   1.00    3.00    --   11.74 -37.00  90.00   69
  2  ω    -13.00  37.00   1.00    3.00    --   11.74 -99.00   0.00   50
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        -0.0017264000
_diffrn_orient_matrix_UB_12        0.0322988000
_diffrn_orient_matrix_UB_13        -0.0251194000
_diffrn_orient_matrix_UB_21        0.0322428000
_diffrn_orient_matrix_UB_22        -0.0377955000
_diffrn_orient_matrix_UB_23        -0.0117239000
_diffrn_orient_matrix_UB_31        -0.0339305000
_diffrn_orient_matrix_UB_32        -0.0373760000
_diffrn_orient_matrix_UB_33        -0.0098848000
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             MoK\a
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     'micro-focus sealed X-ray tube'
_diffrn_source_type                'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  3083
_reflns_number_total               3660
_reflns_odcompleteness_completeness  99.73
_reflns_odcompleteness_iscentric   1
_reflns_odcompleteness_theta       26.32
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection         'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction          'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_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      'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max           0.175
_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     1.079
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       290
_refine_ls_number_reflns           3660
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0512
_refine_ls_R_factor_gt             0.0415
_refine_ls_restrained_S_all        1.079
_refine_ls_shift/su_max            0.001
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0410P)²+1.0034P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0907
_refine_ls_wR_factor_ref           0.0953
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C21(H21A,H21B), C23(H23A,H23B), C22(H22A,H22B)
2.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C6(H6), C2(H2), C16(H16), C5(H5), C17(H17), C8(H8), C11(H11),
 C20(H20), C19(H19), C9(H9), C10(H10)
2.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       direct
_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
 O2 O 0.62600(7) 0.38498(10) 0.63423(4) 0.0228(3) Uani 1 1 d . . . . .
 O3 O 0.54252(7) 0.49673(10) 0.69136(5) 0.0271(3) Uani 1 1 d . . . . .
 O1 O 0.82098(8) -0.08660(11) 0.87529(5) 0.0304(3) Uani 1 1 d . . . . .
 O4 O 0.54451(8) 0.72998(12) 0.41034(5) 0.0373(3) Uani 1 1 d . . . . .
 O5 O 0.47781(8) 0.85910(12) 0.46167(6) 0.0415(4) Uani 1 1 d . . . . .
 N1 N 0.75508(8) 0.05004(12) 0.78446(5) 0.0209(3) Uani 1 1 d . . . . .
 N2 N 0.80434(8) 0.33401(12) 0.63782(5) 0.0216(3) Uani 1 1 d . . . . .
 N3 N 0.51732(9) 0.76596(14) 0.45538(6) 0.0294(4) Uani 1 1 d . . . . .
 C3 C 0.74454(10) 0.27830(14) 0.67467(6) 0.0176(3) Uani 1 1 d . . . . .
 C14 C 0.57383(10) 0.47770(14) 0.64625(7) 0.0188(4) Uani 1 1 d . . . . .
 C7 C 0.78894(9) 0.33286(13) 0.58070(6) 0.0182(4) Uani 1 1 d . . . . .
 C4 C 0.65409(10) 0.30484(14) 0.67485(6) 0.0186(4) Uani 1 1 d . . . . .
 C12 C 0.73680(10) 0.24432(14) 0.55705(6) 0.0199(4) Uani 1 1 d . . . . .
 H12 H 0.712451 0.186495 0.579548 0.024 Uiso 1 1 calc R . . . .
 C6 C 0.62954(10) 0.16372(14) 0.74723(6) 0.0193(4) Uani 1 1 d . . . . .
 H6 H 0.590682 0.125929 0.771164 0.023 Uiso 1 1 calc R . . . .
 C1 C 0.72032(10) 0.13703(13) 0.74937(6) 0.0181(3) Uani 1 1 d . . . . .
 C15 C 0.56108(9) 0.55210(14) 0.59594(7) 0.0185(4) Uani 1 1 d . . . . .
 C2 C 0.77549(10) 0.19506(14) 0.71174(6) 0.0194(4) Uani 1 1 d . . . . .
 H2 H 0.835388 0.176996 0.711621 0.023 Uiso 1 1 calc R . . . .
 C16 C 0.60102(10) 0.52467(14) 0.54574(7) 0.0204(4) Uani 1 1 d . . . . .
 H16 H 0.637186 0.458978 0.543012 0.025 Uiso 1 1 calc R . . . .
 C5 C 0.59736(10) 0.24594(14) 0.70972(6) 0.0212(4) Uani 1 1 d . . . . .
 H5 H 0.537070 0.261259 0.708188 0.025 Uiso 1 1 calc R . . . .
 C17 C 0.58707(10) 0.59509(14) 0.49967(7) 0.0224(4) Uani 1 1 d . . . . .
 H17 H 0.613295 0.577089 0.465852 0.027 Uiso 1 1 calc R . . . .
 C18 C 0.53348(10) 0.69246(15) 0.50498(7) 0.0224(4) Uani 1 1 d . . . . .
 C8 C 0.82686(11) 0.41641(14) 0.54537(7) 0.0245(4) Uani 1 1 d . . . . .
 H8 H 0.863448 0.474325 0.559863 0.029 Uiso 1 1 calc R . . . .
 C11 C 0.72135(11) 0.24232(16) 0.50065(7) 0.0254(4) Uani 1 1 d . . . . .
 H11 H 0.686588 0.183060 0.485607 0.031 Uiso 1 1 calc R . . . .
 C20 C 0.50803(10) 0.65187(14) 0.60026(7) 0.0233(4) Uani 1 1 d . . . . .
 H20 H 0.481888 0.670575 0.634023 0.028 Uiso 1 1 calc R . . . .
 C19 C 0.49414(10) 0.72302(15) 0.55467(7) 0.0258(4) Uani 1 1 d . . . . .
 H19 H 0.459159 0.789837 0.557353 0.031 Uiso 1 1 calc R . . . .
 C24 C 0.69550(11) -0.00621(15) 0.82406(7) 0.0242(4) Uani 1 1 d . . . . .
 H24A H 0.641429 -0.029141 0.805400 0.029 Uiso 1 1 calc R . . . .
 H24B H 0.680380 0.048779 0.853244 0.029 Uiso 1 1 calc R . . . .
 C21 C 0.84187(10) 0.07344(15) 0.80968(7) 0.0256(4) Uani 1 1 d . . . . .
 H21A H 0.835823 0.133928 0.837713 0.031 Uiso 1 1 calc R . . . .
 H21B H 0.882160 0.102004 0.781472 0.031 Uiso 1 1 calc R . . . .
 C9 C 0.81000(12) 0.41306(16) 0.48873(7) 0.0313(4) Uani 1 1 d . . . . .
 H9 H 0.834942 0.469525 0.465714 0.038 Uiso 1 1 calc R . . . .
 C10 C 0.75677(12) 0.32712(16) 0.46614(7) 0.0304(4) Uani 1 1 d . . . . .
 H10 H 0.744902 0.326233 0.428306 0.036 Uiso 1 1 calc R . . . .
 C23 C 0.73915(12) -0.11316(15) 0.84898(7) 0.0302(4) Uani 1 1 d . . . . .
 H23A H 0.699512 -0.148008 0.875945 0.036 Uiso 1 1 calc R . . . .
 H23B H 0.749335 -0.170515 0.819960 0.036 Uiso 1 1 calc R . . . .
 C22 C 0.87946(11) -0.03567(16) 0.83573(7) 0.0304(4) Uani 1 1 d . . . . .
 H22A H 0.891876 -0.092654 0.806892 0.036 Uiso 1 1 calc R . . . .
 H22B H 0.934806 -0.016435 0.853831 0.036 Uiso 1 1 calc R . . . .
 C13 C 0.86724(12) 0.41620(18) 0.66112(8) 0.0398(5) Uani 1 1 d . . . . .
 H13A H 0.844518 0.494502 0.657799 0.060 Uiso 1 1 calc GR . . . .
 H13B H 0.922193 0.410402 0.641449 0.060 Uiso 1 1 calc GR . . . .
 H13C H 0.876673 0.398137 0.699550 0.060 Uiso 1 1 calc GR . . . .


_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
 O2 C14 1.3510(19) . ?
 O2 C4 1.4053(18) . ?
 O3 C14 1.2063(19) . ?
 O1 C23 1.424(2) . ?
 O1 C22 1.425(2) . ?
 O4 N3 1.2317(19) . ?
 O5 N3 1.2282(19) . ?
 N1 C1 1.406(2) . ?
 N1 C24 1.462(2) . ?
 N1 C21 1.472(2) . ?
 N2 C3 1.4188(19) . ?
 N2 C7 1.397(2) . ?
 N2 C13 1.449(2) . ?
 N3 C18 1.481(2) . ?
 C3 C4 1.402(2) . ?
 C3 C2 1.385(2) . ?
 C14 C15 1.493(2) . ?
 C7 C12 1.403(2) . ?
 C7 C8 1.401(2) . ?
 C4 C5 1.377(2) . ?
 C12 H12 0.9300 . ?
 C12 C11 1.380(2) . ?
 C6 H6 0.9300 . ?
 C6 C1 1.409(2) . ?
 C6 C5 1.391(2) . ?
 C1 C2 1.399(2) . ?
 C15 C16 1.389(2) . ?
 C15 C20 1.396(2) . ?
 C2 H2 0.9300 . ?
 C16 H16 0.9300 . ?
 C16 C17 1.387(2) . ?
 C5 H5 0.9300 . ?
 C17 H17 0.9300 . ?
 C17 C18 1.381(2) . ?
 C18 C19 1.383(2) . ?
 C8 H8 0.9300 . ?
 C8 C9 1.390(2) . ?
 C11 H11 0.9300 . ?
 C11 C10 1.384(2) . ?
 C20 H20 0.9300 . ?
 C20 C19 1.382(2) . ?
 C19 H19 0.9300 . ?
 C24 H24A 0.9700 . ?
 C24 H24B 0.9700 . ?
 C24 C23 1.511(2) . ?
 C21 H21A 0.9700 . ?
 C21 H21B 0.9700 . ?
 C21 C22 1.505(2) . ?
 C9 H9 0.9300 . ?
 C9 C10 1.381(3) . ?
 C10 H10 0.9300 . ?
 C23 H23A 0.9700 . ?
 C23 H23B 0.9700 . ?
 C22 H22A 0.9700 . ?
 C22 H22B 0.9700 . ?
 C13 H13A 0.9600 . ?
 C13 H13B 0.9600 . ?
 C13 H13C 0.9600 . ?

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
 C14 O2 C4 122.42(12) . . ?
 C23 O1 C22 109.19(13) . . ?
 C1 N1 C24 118.15(12) . . ?
 C1 N1 C21 117.06(13) . . ?
 C24 N1 C21 111.13(12) . . ?
 C3 N2 C13 117.77(13) . . ?
 C7 N2 C3 120.46(12) . . ?
 C7 N2 C13 119.87(14) . . ?
 O4 N3 C18 117.95(15) . . ?
 O5 N3 O4 124.02(15) . . ?
 O5 N3 C18 118.03(15) . . ?
 C4 C3 N2 121.90(14) . . ?
 C2 C3 N2 119.67(13) . . ?
 C2 C3 C4 118.43(14) . . ?
 O2 C14 C15 110.23(13) . . ?
 O3 C14 O2 124.33(15) . . ?
 O3 C14 C15 125.44(14) . . ?
 N2 C7 C12 120.11(14) . . ?
 N2 C7 C8 121.66(14) . . ?
 C8 C7 C12 118.20(15) . . ?
 C3 C4 O2 115.70(13) . . ?
 C5 C4 O2 123.64(14) . . ?
 C5 C4 C3 120.38(14) . . ?
 C7 C12 H12 119.7 . . ?
 C11 C12 C7 120.53(15) . . ?
 C11 C12 H12 119.7 . . ?
 C1 C6 H6 119.6 . . ?
 C5 C6 H6 119.6 . . ?
 C5 C6 C1 120.75(14) . . ?
 N1 C1 C6 122.66(14) . . ?
 C2 C1 N1 120.02(13) . . ?
 C2 C1 C6 117.16(14) . . ?
 C16 C15 C14 121.61(14) . . ?
 C16 C15 C20 119.93(15) . . ?
 C20 C15 C14 118.46(14) . . ?
 C3 C2 C1 122.71(14) . . ?
 C3 C2 H2 118.6 . . ?
 C1 C2 H2 118.6 . . ?
 C15 C16 H16 120.0 . . ?
 C17 C16 C15 120.10(15) . . ?
 C17 C16 H16 120.0 . . ?
 C4 C5 C6 120.49(14) . . ?
 C4 C5 H5 119.8 . . ?
 C6 C5 H5 119.8 . . ?
 C16 C17 H17 120.6 . . ?
 C18 C17 C16 118.73(15) . . ?
 C18 C17 H17 120.6 . . ?
 C17 C18 N3 118.49(15) . . ?
 C17 C18 C19 122.41(15) . . ?
 C19 C18 N3 119.10(15) . . ?
 C7 C8 H8 119.9 . . ?
 C9 C8 C7 120.24(16) . . ?
 C9 C8 H8 119.9 . . ?
 C12 C11 H11 119.5 . . ?
 C12 C11 C10 121.02(16) . . ?
 C10 C11 H11 119.5 . . ?
 C15 C20 H20 119.8 . . ?
 C19 C20 C15 120.40(15) . . ?
 C19 C20 H20 119.8 . . ?
 C18 C19 H19 120.8 . . ?
 C20 C19 C18 118.42(15) . . ?
 C20 C19 H19 120.8 . . ?
 N1 C24 H24A 109.6 . . ?
 N1 C24 H24B 109.6 . . ?
 N1 C24 C23 110.11(13) . . ?
 H24A C24 H24B 108.2 . . ?
 C23 C24 H24A 109.6 . . ?
 C23 C24 H24B 109.6 . . ?
 N1 C21 H21A 109.4 . . ?
 N1 C21 H21B 109.4 . . ?
 N1 C21 C22 111.11(14) . . ?
 H21A C21 H21B 108.0 . . ?
 C22 C21 H21A 109.4 . . ?
 C22 C21 H21B 109.4 . . ?
 C8 C9 H9 119.5 . . ?
 C10 C9 C8 120.95(16) . . ?
 C10 C9 H9 119.5 . . ?
 C11 C10 H10 120.5 . . ?
 C9 C10 C11 119.00(16) . . ?
 C9 C10 H10 120.5 . . ?
 O1 C23 C24 112.70(14) . . ?
 O1 C23 H23A 109.1 . . ?
 O1 C23 H23B 109.1 . . ?
 C24 C23 H23A 109.1 . . ?
 C24 C23 H23B 109.1 . . ?
 H23A C23 H23B 107.8 . . ?
 O1 C22 C21 112.41(13) . . ?
 O1 C22 H22A 109.1 . . ?
 O1 C22 H22B 109.1 . . ?
 C21 C22 H22A 109.1 . . ?
 C21 C22 H22B 109.1 . . ?
 H22A C22 H22B 107.9 . . ?
 N2 C13 H13A 109.5 . . ?
 N2 C13 H13B 109.5 . . ?
 N2 C13 H13C 109.5 . . ?
 H13A C13 H13B 109.5 . . ?
 H13A C13 H13C 109.5 . . ?
 H13B C13 H13C 109.5 . . ?

_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  1.110
_oxdiff_exptl_absorpt_empirical_full_min  0.858
