data_22-6
_audit_creation_date               2019-07-15
_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. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C28 H30 N4 O7 S'
_chemical_formula_sum              'C28 H30 N4 O7 S'
_chemical_formula_weight           566.62
_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'
 'S' 'S' 0.3331 0.5567 '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             19
_space_group_name_H-M_alt          'P 21 21 21'
_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'

_cell_length_a                     8.73600(15)
_cell_length_b                     16.3578(3)
_cell_length_c                     18.2142(3)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       2602.84(8)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      5859
_cell_measurement_temperature      100.01(10)
_cell_measurement_theta_max        73.3350
_cell_measurement_theta_min        3.6000
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      1.587
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.77607
_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              colourless
_exptl_crystal_colour_primary      colourless
_exptl_crystal_density_diffrn      1.446
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               1192
_exptl_crystal_size_max            0.11
_exptl_crystal_size_mid            0.1
_exptl_crystal_size_min            0.08
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0267
_diffrn_reflns_av_unetI/netI       0.0347
_diffrn_reflns_Laue_measured_fraction_full  0.991
_diffrn_reflns_Laue_measured_fraction_max  0.965
_diffrn_reflns_limit_h_max         6
_diffrn_reflns_limit_h_min         -10
_diffrn_reflns_limit_k_max         19
_diffrn_reflns_limit_k_min         -11
_diffrn_reflns_limit_l_max         21
_diffrn_reflns_limit_l_min         -22
_diffrn_reflns_number              8966
_diffrn_reflns_point_group_measured_fraction_full  0.918
_diffrn_reflns_point_group_measured_fraction_max  0.876
_diffrn_reflns_theta_full          67.684
_diffrn_reflns_theta_max           73.586
_diffrn_reflns_theta_min           3.632
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        100.01(10)
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   5.2684
_diffrn_detector_type              AtlasS2
_diffrn_measured_fraction_theta_full  0.991
_diffrn_measured_fraction_theta_max  0.965
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω   -115.00 -16.00   1.00    1.00    --  -40.98 -38.00  30.00   99
  2  ω   -115.00 -16.00   1.00    1.00    --  -40.98 -38.00 120.00   99
  3  ω      1.00  82.00   1.00    1.00    --   40.98 -99.00 -90.00   81
  4  ω     35.00 136.00   1.00    3.18    --  106.95 -61.00-180.00  101
  5  ω     31.00 135.00   1.00    3.18    --  106.95 -30.00-120.00  104
  6  ω     25.00 109.00   1.00    3.18    --  106.95 -95.00  60.00   84
  7  ω     34.00  66.00   1.00    3.18    --  106.95 -45.00 -60.00   32
;
_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        0.0013904000
_diffrn_orient_matrix_UB_12        0.0366162000
_diffrn_orient_matrix_UB_13        -0.0779281000
_diffrn_orient_matrix_UB_21        -0.0074107000
_diffrn_orient_matrix_UB_22        -0.0867083000
_diffrn_orient_matrix_UB_23        -0.0330117000
_diffrn_orient_matrix_UB_31        -0.1760306000
_diffrn_orient_matrix_UB_32        0.0038464000
_diffrn_orient_matrix_UB_33        0.0007141000
_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'
_reflns_Friedel_coverage           0.602
_reflns_Friedel_fraction_full      0.821
_reflns_Friedel_fraction_max       0.761
_reflns_number_gt                  4417
_reflns_number_total               4597
_reflns_odcompleteness_completeness  99.10
_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 1.171.38.43f (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      'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max           0.194
_refine_diff_density_min           -0.366
_refine_diff_density_rms           0.042
_refine_ls_abs_structure_details
;
 Flack x determined using 1619 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack     -0.002(11)
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.040
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       367
_refine_ls_number_reflns           4597
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0318
_refine_ls_R_factor_gt             0.0302
_refine_ls_restrained_S_all        1.040
_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)+(0.0403P)²+0.4537P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0752
_refine_ls_wR_factor_ref           0.0767
_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, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C13(H13), C9(H9), C25(H25), C26(H26)
2.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B)
2.c Aromatic/amide H refined with riding coordinates:
 C20(H20), C18(H18), C21(H21), C19(H19), C2(H2), C5(H5), C3(H3), C4(H4)
2.d Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C27(H27A,H27B,H27C), C22(H22A,H22B,H22C), C24(H24A,H24B,
 H24C), C28(H28A,H28B,H28C)
2.e Idealised tetrahedral OH refined as rotating group:
 O7(H7)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       ?
_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
 S1 S 0.31204(6) 0.62001(3) 0.24463(3) 0.01973(13) Uani 1 1 d . . . . .
 O3 O 0.59466(18) 0.50412(10) 0.37449(9) 0.0170(3) Uani 1 1 d . . . . .
 O1 O 0.8249(2) 0.36416(10) 0.34979(9) 0.0216(3) Uani 1 1 d . . . . .
 O2 O 0.8250(2) 0.55311(11) 0.34257(10) 0.0245(4) Uani 1 1 d . . . . .
 O6 O 0.3300(2) 0.70707(10) 0.24692(10) 0.0262(4) Uani 1 1 d . . . . .
 O4 O 0.2284(2) 0.57471(11) 0.51566(10) 0.0259(4) Uani 1 1 d . . . . .
 O7 O 0.9548(2) 0.51537(12) 0.06455(10) 0.0266(4) Uani 1 1 d . . . . .
 H7 H 1.023680 0.481581 0.068485 0.040 Uiso 1 1 calc GR . . . .
 O5 O 0.4161(2) 0.57179(12) 0.20170(10) 0.0296(4) Uani 1 1 d . . . . .
 N3 N 0.2629(2) 0.49161(12) 0.41555(11) 0.0173(4) Uani 1 1 d . . . . .
 N2 N 0.8227(2) 0.42039(12) 0.23563(10) 0.0183(4) Uani 1 1 d . . . . .
 N4 N 0.3292(2) 0.58664(12) 0.32892(10) 0.0185(4) Uani 1 1 d . . . . .
 N1 N 1.0179(2) 0.39427(13) 0.14923(11) 0.0205(4) Uani 1 1 d . . . . .
 C1 C 1.0265(3) 0.32729(14) 0.26802(13) 0.0190(5) Uani 1 1 d . . . . .
 C17 C 0.3172(3) 0.41747(14) 0.44650(13) 0.0173(4) Uani 1 1 d . . . . .
 C8 C 0.8866(3) 0.36927(14) 0.28964(14) 0.0194(5) Uani 1 1 d . . . . .
 C12 C 0.7154(3) 0.51178(15) 0.32886(13) 0.0188(5) Uani 1 1 d . . . . .
 C7 C 0.8957(3) 0.43273(15) 0.16860(13) 0.0188(5) Uani 1 1 d . . . . .
 C13 C 0.3255(3) 0.49834(13) 0.34133(12) 0.0166(4) Uani 1 1 d . . . . .
 H13 H 0.255653 0.472510 0.306181 0.020 Uiso 1 1 calc R . . . .
 C20 C 0.4536(3) 0.27289(15) 0.48395(15) 0.0233(5) Uani 1 1 d . . . . .
 H20 H 0.497494 0.223089 0.496725 0.028 Uiso 1 1 calc R . . . .
 C15 C 0.2796(3) 0.63397(14) 0.39561(13) 0.0183(5) Uani 1 1 d . . . . .
 C9 C 0.6853(3) 0.46554(14) 0.25783(13) 0.0187(4) Uani 1 1 d . . . . .
 H9 H 0.661082 0.505366 0.219358 0.022 Uiso 1 1 calc R . . . .
 C16 C 0.4379(3) 0.38801(15) 0.40441(13) 0.0176(5) Uani 1 1 d . . . . .
 C11 C 0.4784(3) 0.44906(14) 0.34511(13) 0.0166(4) Uani 1 1 d . . . . .
 C14 C 0.2533(3) 0.56522(15) 0.45105(13) 0.0197(5) Uani 1 1 d . . . . .
 C18 C 0.2646(3) 0.37807(15) 0.50860(14) 0.0210(5) Uani 1 1 d . . . . .
 H18 H 0.185644 0.399486 0.536905 0.025 Uiso 1 1 calc R . . . .
 C6 C 1.0852(3) 0.33968(16) 0.19732(14) 0.0213(5) Uani 1 1 d . . . . .
 C21 C 0.5067(3) 0.31437(14) 0.42233(14) 0.0215(5) Uani 1 1 d . . . . .
 H21 H 0.586081 0.293304 0.394037 0.026 Uiso 1 1 calc R . . . .
 C10 C 0.5425(3) 0.41431(14) 0.27270(13) 0.0182(5) Uani 1 1 d . . . . .
 H10A H 0.568490 0.356960 0.277986 0.022 Uiso 1 1 calc R . . . .
 H10B H 0.468782 0.420155 0.233215 0.022 Uiso 1 1 calc R . . . .
 C23 C 0.1297(3) 0.68146(15) 0.38703(15) 0.0232(5) Uani 1 1 d . . . . .
 H23A H 0.141974 0.722740 0.350036 0.035 Uiso 1 1 calc GR . . . .
 H23B H 0.103672 0.706813 0.432896 0.035 Uiso 1 1 calc GR . . . .
 H23C H 0.049509 0.644612 0.372792 0.035 Uiso 1 1 calc GR . . . .
 C25 C 0.8367(3) 0.49684(15) 0.11510(13) 0.0201(5) Uani 1 1 d . . . . .
 H25 H 0.813948 0.546567 0.143051 0.024 Uiso 1 1 calc R . . . .
 C19 C 0.3360(3) 0.30458(15) 0.52673(14) 0.0228(5) Uani 1 1 d . . . . .
 H19 H 0.304243 0.276192 0.568275 0.027 Uiso 1 1 calc R . . . .
 C2 C 1.1025(3) 0.27508(15) 0.31727(15) 0.0227(5) Uani 1 1 d . . . . .
 H2 H 1.065003 0.267848 0.364616 0.027 Uiso 1 1 calc R . . . .
 C26 C 0.6903(3) 0.47120(15) 0.07433(13) 0.0219(5) Uani 1 1 d . . . . .
 H26 H 0.610883 0.458924 0.110695 0.026 Uiso 1 1 calc R . . . .
 C27 C 0.6360(3) 0.54264(16) 0.02698(15) 0.0267(6) Uani 1 1 d . . . . .
 H27A H 0.608720 0.587794 0.058005 0.040 Uiso 1 1 calc GR . . . .
 H27B H 0.548385 0.526097 -0.001159 0.040 Uiso 1 1 calc GR . . . .
 H27C H 0.716728 0.558912 -0.005646 0.040 Uiso 1 1 calc GR . . . .
 C22 C 0.4091(3) 0.68854(15) 0.42267(15) 0.0242(5) Uani 1 1 d . . . . .
 H22A H 0.502078 0.657401 0.425222 0.036 Uiso 1 1 calc GR . . . .
 H22B H 0.384360 0.709208 0.470557 0.036 Uiso 1 1 calc GR . . . .
 H22C H 0.422440 0.733402 0.389303 0.036 Uiso 1 1 calc GR . . . .
 C5 C 1.2176(3) 0.29766(16) 0.17516(15) 0.0254(5) Uani 1 1 d . . . . .
 H5 H 1.256917 0.305074 0.128189 0.030 Uiso 1 1 calc R . . . .
 C3 C 1.2331(3) 0.23458(16) 0.29498(16) 0.0262(5) Uani 1 1 d . . . . .
 H3 H 1.284164 0.200162 0.327426 0.031 Uiso 1 1 calc R . . . .
 C24 C 0.1254(3) 0.59670(16) 0.21455(15) 0.0267(6) Uani 1 1 d . . . . .
 H24A H 0.052627 0.627990 0.242330 0.040 Uiso 1 1 calc GR . . . .
 H24B H 0.105942 0.539463 0.221524 0.040 Uiso 1 1 calc GR . . . .
 H24C H 0.115784 0.609961 0.163412 0.040 Uiso 1 1 calc GR . . . .
 C4 C 1.2887(3) 0.24526(17) 0.22377(16) 0.0280(6) Uani 1 1 d . . . . .
 H4 H 1.375126 0.216558 0.208821 0.034 Uiso 1 1 calc R . . . .
 C28 C 0.7168(3) 0.39537(16) 0.02763(15) 0.0278(6) Uani 1 1 d . . . . .
 H28A H 0.790152 0.407460 -0.010075 0.042 Uiso 1 1 calc GR . . . .
 H28B H 0.621984 0.378844 0.005471 0.042 Uiso 1 1 calc GR . . . .
 H28C H 0.754887 0.351955 0.058020 0.042 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
 S1 O6 1.4334(17) . ?
 S1 O5 1.4351(19) . ?
 S1 N4 1.6363(19) . ?
 S1 C24 1.762(3) . ?
 O3 C12 1.349(3) . ?
 O3 C11 1.459(3) . ?
 O1 C8 1.224(3) . ?
 O2 C12 1.199(3) . ?
 O4 C14 1.207(3) . ?
 O7 C25 1.416(3) . ?
 N3 C17 1.419(3) . ?
 N3 C13 1.463(3) . ?
 N3 C14 1.369(3) . ?
 N2 C8 1.407(3) . ?
 N2 C7 1.392(3) . ?
 N2 C9 1.465(3) . ?
 N4 C13 1.462(3) . ?
 N4 C15 1.504(3) . ?
 N1 C7 1.289(3) . ?
 N1 C6 1.382(3) . ?
 C1 C8 1.456(3) . ?
 C1 C6 1.401(4) . ?
 C1 C2 1.405(4) . ?
 C17 C16 1.390(3) . ?
 C17 C18 1.380(3) . ?
 C12 C9 1.522(3) . ?
 C7 C25 1.521(3) . ?
 C13 C11 1.562(3) . ?
 C20 C21 1.391(4) . ?
 C20 C19 1.390(4) . ?
 C15 C14 1.529(3) . ?
 C15 C23 1.530(3) . ?
 C15 C22 1.523(3) . ?
 C9 C10 1.528(3) . ?
 C16 C11 1.513(3) . ?
 C16 C21 1.386(3) . ?
 C11 C10 1.542(3) . ?
 C18 C19 1.394(3) . ?
 C6 C5 1.404(3) . ?
 C25 C26 1.538(3) . ?
 C2 C3 1.381(4) . ?
 C26 C27 1.528(3) . ?
 C26 C28 1.522(4) . ?
 C5 C4 1.380(4) . ?
 C3 C4 1.396(4) . ?

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
 O6 S1 O5 119.52(12) . . ?
 O6 S1 N4 107.10(11) . . ?
 O6 S1 C24 108.97(12) . . ?
 O5 S1 N4 105.66(11) . . ?
 O5 S1 C24 107.33(13) . . ?
 N4 S1 C24 107.71(12) . . ?
 C12 O3 C11 112.08(18) . . ?
 C17 N3 C13 107.85(18) . . ?
 C14 N3 C17 125.8(2) . . ?
 C14 N3 C13 113.14(19) . . ?
 C8 N2 C9 115.58(19) . . ?
 C7 N2 C8 121.2(2) . . ?
 C7 N2 C9 122.95(19) . . ?
 C13 N4 S1 118.20(15) . . ?
 C13 N4 C15 112.16(18) . . ?
 C15 N4 S1 124.03(15) . . ?
 C7 N1 C6 119.6(2) . . ?
 C6 C1 C8 119.2(2) . . ?
 C6 C1 C2 120.1(2) . . ?
 C2 C1 C8 120.7(2) . . ?
 C16 C17 N3 109.3(2) . . ?
 C18 C17 N3 127.8(2) . . ?
 C18 C17 C16 122.8(2) . . ?
 O1 C8 N2 119.4(2) . . ?
 O1 C8 C1 125.4(2) . . ?
 N2 C8 C1 115.1(2) . . ?
 O3 C12 C9 110.05(19) . . ?
 O2 C12 O3 123.3(2) . . ?
 O2 C12 C9 126.5(2) . . ?
 N2 C7 C25 120.4(2) . . ?
 N1 C7 N2 123.3(2) . . ?
 N1 C7 C25 116.2(2) . . ?
 N3 C13 C11 103.90(18) . . ?
 N4 C13 N3 103.03(18) . . ?
 N4 C13 C11 119.86(19) . . ?
 C19 C20 C21 121.1(2) . . ?
 N4 C15 C14 101.42(18) . . ?
 N4 C15 C23 115.2(2) . . ?
 N4 C15 C22 110.43(19) . . ?
 C14 C15 C23 108.22(19) . . ?
 C22 C15 C14 109.2(2) . . ?
 C22 C15 C23 111.78(19) . . ?
 N2 C9 C12 110.12(18) . . ?
 N2 C9 C10 116.19(18) . . ?
 C12 C9 C10 105.24(19) . . ?
 C17 C16 C11 110.0(2) . . ?
 C21 C16 C17 120.1(2) . . ?
 C21 C16 C11 129.8(2) . . ?
 O3 C11 C13 107.04(17) . . ?
 O3 C11 C16 107.97(18) . . ?
 O3 C11 C10 106.76(18) . . ?
 C16 C11 C13 99.92(18) . . ?
 C16 C11 C10 116.89(19) . . ?
 C10 C11 C13 117.60(19) . . ?
 O4 C14 N3 125.8(2) . . ?
 O4 C14 C15 125.2(2) . . ?
 N3 C14 C15 109.0(2) . . ?
 C17 C18 C19 116.6(2) . . ?
 N1 C6 C1 121.4(2) . . ?
 N1 C6 C5 119.0(2) . . ?
 C1 C6 C5 119.7(2) . . ?
 C16 C21 C20 118.0(2) . . ?
 C9 C10 C11 104.26(18) . . ?
 O7 C25 C7 108.5(2) . . ?
 O7 C25 C26 110.52(19) . . ?
 C7 C25 C26 113.76(19) . . ?
 C20 C19 C18 121.3(2) . . ?
 C3 C2 C1 119.6(2) . . ?
 C27 C26 C25 108.8(2) . . ?
 C28 C26 C25 111.5(2) . . ?
 C28 C26 C27 110.8(2) . . ?
 C4 C5 C6 119.4(2) . . ?
 C2 C3 C4 120.0(2) . . ?
 C5 C4 C3 121.2(2) . . ?


_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  1.321
_oxdiff_exptl_absorpt_empirical_full_min  0.726
