data_p410
_audit_creation_date               2019-06-24
_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           'C23 H22 I N O4 S'
_chemical_formula_sum              'C23 H22 I N O4 S'
_chemical_formula_weight           535.37
_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' 0.0033 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'
 'I' 'I' -0.4742 1.8119 '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'
 'S' 'S' 0.1246 0.1234 '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                     9.5993(11)
_cell_length_b                     10.1443(11)
_cell_length_c                     22.025(4)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       2144.7(5)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      3168
_cell_measurement_temperature      100.00(10)
_cell_measurement_theta_max        27.7640
_cell_measurement_theta_min        2.3140
_shelx_estimated_absorpt_T_max     0.868
_shelx_estimated_absorpt_T_min     0.829
_exptl_absorpt_coefficient_mu      1.621
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.73209
_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      1.658
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               1072
_exptl_crystal_size_max            0.12
_exptl_crystal_size_mid            0.1
_exptl_crystal_size_min            0.09
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0525
_diffrn_reflns_av_unetI/netI       0.0900
_diffrn_reflns_Laue_measured_fraction_full  1.000
_diffrn_reflns_Laue_measured_fraction_max  1.000
_diffrn_reflns_limit_h_max         11
_diffrn_reflns_limit_h_min         -8
_diffrn_reflns_limit_k_max         9
_diffrn_reflns_limit_k_min         -12
_diffrn_reflns_limit_l_max         26
_diffrn_reflns_limit_l_min         -21
_diffrn_reflns_number              7072
_diffrn_reflns_point_group_measured_fraction_full  0.975
_diffrn_reflns_point_group_measured_fraction_max  0.975
_diffrn_reflns_theta_full          24.998
_diffrn_reflns_theta_max           24.998
_diffrn_reflns_theta_min           2.210
_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  1.000
_diffrn_measured_fraction_theta_max  1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -19.00  29.00   1.00   10.00    --  -11.59 -99.00 120.00   48
  2  ω     56.00  84.00   1.00   10.00    --   11.74  37.00-180.00   28
  3  ω     -1.00  73.00   1.00   10.00    --   11.74  57.00 -90.00   74
;
_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        -0.0156001000
_diffrn_orient_matrix_UB_12        -0.0682197000
_diffrn_orient_matrix_UB_13        0.0017145000
_diffrn_orient_matrix_UB_21        -0.0212480000
_diffrn_orient_matrix_UB_22        0.0078792000
_diffrn_orient_matrix_UB_23        0.0306995000
_diffrn_orient_matrix_UB_31        -0.0689949000
_diffrn_orient_matrix_UB_32        0.0129252000
_diffrn_orient_matrix_UB_33        -0.0097088000
_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           0.696
_reflns_Friedel_fraction_full      0.942
_reflns_Friedel_fraction_max       0.942
_reflns_number_gt                  3352
_reflns_number_total               3681
_reflns_odcompleteness_completeness  99.88
_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           1.219
_refine_diff_density_min           -0.632
_refine_diff_density_rms           0.124
_refine_ls_abs_structure_details
;
 Flack x determined using 1148 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack     0.07(3)
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.082
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       273
_refine_ls_number_reflns           3681
_refine_ls_number_restraints       12
_refine_ls_R_factor_all            0.0555
_refine_ls_R_factor_gt             0.0488
_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)+(0.0173P)²+1.3679P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0853
_refine_ls_wR_factor_ref           0.0887
_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. Uiso/Uaniso restraints and constraints
Uanis(C9) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(C3) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
3.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C5(H5A,H5B), C6(H6A,H6B)
3.b Aromatic/amide H refined with riding coordinates:
 C21(H21), C22(H22), C1(H1), C4(H4), C13(H13), C15(H15), C16(H16), C12(H12),
 C18(H18), C19(H19)
3.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C10(H10A,H10B,H10C)
;
_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
 I1 I 0.68222(6) 0.29449(6) 0.59410(3) 0.01770(18) Uani 1 1 d . . . . .
 S1 S -0.0400(2) 1.0482(2) 0.70449(12) 0.0143(6) Uani 1 1 d . . . . .
 O2 O 0.1259(6) 0.6243(7) 0.4425(3) 0.0207(17) Uani 1 1 d . . . . .
 O4 O -0.1021(6) 0.9728(7) 0.7521(3) 0.0172(16) Uani 1 1 d . . . . .
 O3 O -0.0950(6) 1.1739(6) 0.6885(3) 0.0166(16) Uani 1 1 d . . . . .
 O1 O -0.0413(7) 0.4919(7) 0.4781(3) 0.0227(17) Uani 1 1 d . . . . .
 N1 N -0.0477(8) 0.9557(8) 0.6432(4) 0.0144(18) Uani 1 1 d . . . . .
 C8 C 0.1110(9) 0.6031(10) 0.5487(5) 0.011(2) Uani 1 1 d . . . . .
 C14 C 0.4966(9) 0.3970(9) 0.5772(4) 0.011(2) Uani 1 1 d . . . . .
 C21 C 0.3445(8) 1.2035(10) 0.7155(4) 0.015(2) Uani 1 1 d . . . . .
 H21 H 0.388731 1.281348 0.704344 0.018 Uiso 1 1 calc R . . . .
 C22 C 0.2031(9) 1.1864(9) 0.7029(4) 0.014(2) Uani 1 1 d . . . . .
 H22 H 0.153083 1.251458 0.682638 0.017 Uiso 1 1 calc R . . . .
 C2 C 0.0063(9) 0.7344(9) 0.6107(4) 0.011(2) Uani 1 1 d . . . . .
 C1 C -0.0539(9) 0.8176(10) 0.6493(4) 0.014(2) Uani 1 1 d . . . . .
 H1 H -0.102684 0.782787 0.682011 0.017 Uiso 1 1 calc R . . . .
 C4 C 0.1703(11) 0.8591(9) 0.5390(4) 0.017(2) Uani 1 1 d . . . . .
 H4 H 0.234094 0.849401 0.507596 0.020 Uiso 1 1 calc R . . . .
 C13 C 0.3767(9) 0.3284(9) 0.5638(4) 0.014(2) Uani 1 1 d . . . . .
 H13 H 0.378235 0.236990 0.560759 0.017 Uiso 1 1 calc R . . . .
 C9 C 0.0538(10) 0.5660(9) 0.4867(4) 0.013(2) Uani 1 1 d . U . . .
 C15 C 0.4951(9) 0.5316(9) 0.5820(4) 0.014(2) Uani 1 1 d . . . . .
 H15 H 0.575777 0.577391 0.592061 0.016 Uiso 1 1 calc R . . . .
 C3 C 0.1068(9) 0.7533(9) 0.5602(5) 0.014(2) Uani 1 1 d . U . . .
 C11 C 0.2495(10) 0.5339(10) 0.5587(4) 0.012(2) Uani 1 1 d . . . . .
 C7 C 0.0039(9) 0.5857(9) 0.6024(5) 0.015(2) Uani 1 1 d . . . . .
 H7A H -0.085872 0.551157 0.589919 0.019 Uiso 1 1 calc R . . . .
 H7B H 0.040587 0.537002 0.636811 0.019 Uiso 1 1 calc R . . . .
 C16 C 0.3710(10) 0.5991(10) 0.5716(4) 0.015(2) Uani 1 1 d . . . . .
 H16 H 0.370524 0.690644 0.573432 0.018 Uiso 1 1 calc R . . . .
 C17 C 0.1382(10) 1.0703(9) 0.7212(5) 0.017(2) Uani 1 1 d . . . . .
 C5 C 0.1437(9) 0.9920(9) 0.5634(5) 0.017(2) Uani 1 1 d . . . . .
 H5A H 0.165251 1.056414 0.532235 0.020 Uiso 1 1 calc R . . . .
 H5B H 0.206075 1.007534 0.597295 0.020 Uiso 1 1 calc R . . . .
 C12 C 0.2529(10) 0.3976(10) 0.5549(4) 0.015(2) Uani 1 1 d . . . . .
 H12 H 0.171398 0.351650 0.546238 0.018 Uiso 1 1 calc R . . . .
 C20 C 0.4186(9) 1.1060(10) 0.7442(5) 0.017(2) Uani 1 1 d . . . . .
 C18 C 0.2108(9) 0.9719(10) 0.7498(5) 0.017(2) Uani 1 1 d . . . . .
 H18 H 0.166950 0.893959 0.761210 0.020 Uiso 1 1 calc R . . . .
 C6 C -0.0069(9) 1.0136(9) 0.5848(5) 0.014(2) Uani 1 1 d . . . . .
 H6A H -0.023166 1.107814 0.586972 0.017 Uiso 1 1 calc R . . . .
 H6B H -0.068596 0.978729 0.553819 0.017 Uiso 1 1 calc R . . . .
 C19 C 0.3524(9) 0.9915(10) 0.7614(5) 0.018(3) Uani 1 1 d . . . . .
 H19 H 0.402879 0.926069 0.781130 0.022 Uiso 1 1 calc R . . . .
 C23 C 0.5733(9) 1.1253(11) 0.7579(5) 0.023(2) Uani 1 1 d . . . . .
 H23A H 0.618857 1.161727 0.722952 0.034 Uiso 1 1 calc GR . . . .
 H23B H 0.614556 1.041895 0.767858 0.034 Uiso 1 1 calc GR . . . .
 H23C H 0.583538 1.184560 0.791645 0.034 Uiso 1 1 calc GR . . . .
 C10 C 0.0813(11) 0.5930(11) 0.3810(5) 0.025(3) Uani 1 1 d . . . . .
 H10A H 0.136289 0.642098 0.352486 0.037 Uiso 1 1 calc GR . . . .
 H10B H -0.015145 0.615733 0.376206 0.037 Uiso 1 1 calc GR . . . .
 H10C H 0.093327 0.500331 0.373748 0.037 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
 I1 C14 2.096(8) . ?
 S1 O4 1.429(7) . ?
 S1 O3 1.424(6) . ?
 S1 N1 1.646(8) . ?
 S1 C17 1.764(10) . ?
 O2 C9 1.332(11) . ?
 O2 C10 1.457(11) . ?
 O1 C9 1.198(11) . ?
 N1 C1 1.409(12) . ?
 N1 C6 1.467(12) . ?
 C8 C9 1.519(14) . ?
 C8 C3 1.545(13) . ?
 C8 C11 1.520(12) . ?
 C8 C7 1.579(13) . ?
 C14 C13 1.377(12) . ?
 C14 C15 1.370(13) . ?
 C21 H21 0.9300 . ?
 C21 C22 1.396(12) . ?
 C21 C20 1.372(14) . ?
 C22 H22 0.9300 . ?
 C22 C17 1.392(13) . ?
 C2 C1 1.329(12) . ?
 C2 C3 1.484(13) . ?
 C2 C7 1.520(13) . ?
 C1 H1 0.9300 . ?
 C4 H4 0.9300 . ?
 C4 C3 1.319(13) . ?
 C4 C5 1.473(13) . ?
 C13 H13 0.9300 . ?
 C13 C12 1.394(12) . ?
 C15 H15 0.9300 . ?
 C15 C16 1.393(12) . ?
 C11 C16 1.370(12) . ?
 C11 C12 1.385(13) . ?
 C7 H7A 0.9700 . ?
 C7 H7B 0.9700 . ?
 C16 H16 0.9300 . ?
 C17 C18 1.371(13) . ?
 C5 H5A 0.9700 . ?
 C5 H5B 0.9700 . ?
 C5 C6 1.536(12) . ?
 C12 H12 0.9300 . ?
 C20 C19 1.377(14) . ?
 C20 C23 1.528(12) . ?
 C18 H18 0.9300 . ?
 C18 C19 1.397(13) . ?
 C6 H6A 0.9700 . ?
 C6 H6B 0.9700 . ?
 C19 H19 0.9300 . ?
 C23 H23A 0.9600 . ?
 C23 H23B 0.9600 . ?
 C23 H23C 0.9600 . ?
 C10 H10A 0.9600 . ?
 C10 H10B 0.9600 . ?
 C10 H10C 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
 O4 S1 N1 106.1(4) . . ?
 O4 S1 C17 108.6(4) . . ?
 O3 S1 O4 120.4(4) . . ?
 O3 S1 N1 106.9(4) . . ?
 O3 S1 C17 107.3(4) . . ?
 N1 S1 C17 106.7(4) . . ?
 C9 O2 C10 115.4(8) . . ?
 C1 N1 S1 119.4(7) . . ?
 C1 N1 C6 119.5(8) . . ?
 C6 N1 S1 118.6(6) . . ?
 C9 C8 C3 112.5(8) . . ?
 C9 C8 C11 109.4(8) . . ?
 C9 C8 C7 114.3(8) . . ?
 C3 C8 C7 88.3(7) . . ?
 C11 C8 C3 117.0(8) . . ?
 C11 C8 C7 114.1(8) . . ?
 C13 C14 I1 119.9(7) . . ?
 C15 C14 I1 119.3(6) . . ?
 C15 C14 C13 120.7(8) . . ?
 C22 C21 H21 119.8 . . ?
 C20 C21 H21 119.8 . . ?
 C20 C21 C22 120.4(9) . . ?
 C21 C22 H22 120.6 . . ?
 C17 C22 C21 118.8(9) . . ?
 C17 C22 H22 120.6 . . ?
 C1 C2 C3 132.8(9) . . ?
 C1 C2 C7 134.5(9) . . ?
 C3 C2 C7 92.8(7) . . ?
 N1 C1 H1 118.2 . . ?
 C2 C1 N1 123.6(9) . . ?
 C2 C1 H1 118.2 . . ?
 C3 C4 H4 118.8 . . ?
 C3 C4 C5 122.4(9) . . ?
 C5 C4 H4 118.8 . . ?
 C14 C13 H13 120.4 . . ?
 C14 C13 C12 119.2(9) . . ?
 C12 C13 H13 120.4 . . ?
 O2 C9 C8 111.0(8) . . ?
 O1 C9 O2 124.1(9) . . ?
 O1 C9 C8 125.0(9) . . ?
 C14 C15 H15 120.5 . . ?
 C14 C15 C16 119.1(8) . . ?
 C16 C15 H15 120.5 . . ?
 C2 C3 C8 90.8(7) . . ?
 C4 C3 C8 137.0(9) . . ?
 C4 C3 C2 132.1(9) . . ?
 C16 C11 C8 123.5(8) . . ?
 C16 C11 C12 118.3(9) . . ?
 C12 C11 C8 118.2(8) . . ?
 C8 C7 H7A 113.9 . . ?
 C8 C7 H7B 113.9 . . ?
 C2 C7 C8 88.2(7) . . ?
 C2 C7 H7A 113.9 . . ?
 C2 C7 H7B 113.9 . . ?
 H7A C7 H7B 111.2 . . ?
 C15 C16 H16 119.2 . . ?
 C11 C16 C15 121.7(9) . . ?
 C11 C16 H16 119.2 . . ?
 C22 C17 S1 118.7(7) . . ?
 C18 C17 S1 119.7(7) . . ?
 C18 C17 C22 121.5(9) . . ?
 C4 C5 H5A 108.8 . . ?
 C4 C5 H5B 108.8 . . ?
 C4 C5 C6 113.9(8) . . ?
 H5A C5 H5B 107.7 . . ?
 C6 C5 H5A 108.8 . . ?
 C6 C5 H5B 108.8 . . ?
 C13 C12 H12 119.6 . . ?
 C11 C12 C13 120.9(9) . . ?
 C11 C12 H12 119.6 . . ?
 C21 C20 C19 119.7(9) . . ?
 C21 C20 C23 120.2(9) . . ?
 C19 C20 C23 120.1(9) . . ?
 C17 C18 H18 120.8 . . ?
 C17 C18 C19 118.3(9) . . ?
 C19 C18 H18 120.8 . . ?
 N1 C6 C5 117.6(8) . . ?
 N1 C6 H6A 107.9 . . ?
 N1 C6 H6B 107.9 . . ?
 C5 C6 H6A 107.9 . . ?
 C5 C6 H6B 107.9 . . ?
 H6A C6 H6B 107.2 . . ?
 C20 C19 C18 121.3(9) . . ?
 C20 C19 H19 119.4 . . ?
 C18 C19 H19 119.4 . . ?
 C20 C23 H23A 109.5 . . ?
 C20 C23 H23B 109.5 . . ?
 C20 C23 H23C 109.5 . . ?
 H23A C23 H23B 109.5 . . ?
 H23A C23 H23C 109.5 . . ?
 H23B C23 H23C 109.5 . . ?
 O2 C10 H10A 109.5 . . ?
 O2 C10 H10B 109.5 . . ?
 O2 C10 H10C 109.5 . . ?
 H10A C10 H10B 109.5 . . ?
 H10A C10 H10C 109.5 . . ?
 H10B C10 H10C 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  1.262
_oxdiff_exptl_absorpt_empirical_full_min  0.860
