data_aks58
_audit_creation_date               2020-03-12
_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. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C20 H21 N O6 S'
_chemical_formula_sum              'C20 H21 N O6 S'
_chemical_formula_weight           403.44
_chemical_melting_point            ?
_chemical_oxdiff_formula           'C H N O S'
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'
 '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        'monoclinic'
_space_group_IT_number             14
_space_group_name_H-M_alt          'P 1 21/n 1'
_space_group_name_Hall             '-P 2yn'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                     8.4889(5)
_cell_length_b                     23.1788(13)
_cell_length_c                     10.7372(6)
_cell_angle_alpha                  90
_cell_angle_beta                   108.396(7)
_cell_angle_gamma                  90
_cell_volume                       2004.7(2)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      6490
_cell_measurement_temperature      237(190)
_cell_measurement_theta_max        24.9020
_cell_measurement_theta_min        2.1720
_shelx_estimated_absorpt_T_max     0.965
_shelx_estimated_absorpt_T_min     0.958
_exptl_absorpt_coefficient_mu      0.197
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.50966
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'clear yellowish yellow'
_exptl_crystal_colour_lustre       clear
_exptl_crystal_colour_modifier     yellowish
_exptl_crystal_colour_primary      yellow
_exptl_crystal_density_diffrn      1.337
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               848
_exptl_crystal_size_max            0.22
_exptl_crystal_size_mid            0.2
_exptl_crystal_size_min            0.18
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0611
_diffrn_reflns_av_unetI/netI       0.0600
_diffrn_reflns_Laue_measured_fraction_full  1.000
_diffrn_reflns_Laue_measured_fraction_max  0.966
_diffrn_reflns_limit_h_max         10
_diffrn_reflns_limit_h_min         -10
_diffrn_reflns_limit_k_max         29
_diffrn_reflns_limit_k_min         -29
_diffrn_reflns_limit_l_max         13
_diffrn_reflns_limit_l_min         -13
_diffrn_reflns_number              18435
_diffrn_reflns_point_group_measured_fraction_full  1.000
_diffrn_reflns_point_group_measured_fraction_max  0.966
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           26.941
_diffrn_reflns_theta_min           2.183
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        237(190)
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   10.0000
_diffrn_detector_type              HyPix3000
_diffrn_measured_fraction_theta_full  1.000
_diffrn_measured_fraction_theta_max  0.966
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -10.00  47.00   0.50    8.38    --   16.22  30.00   0.00  114
  2  ω     64.00  90.00   0.50    8.38    --   16.22  30.00   0.00   52
  3  ω     24.00  49.00   0.50    8.38    --  -14.97  45.00   0.00   50
  4  ω     -6.00  24.00   0.50    8.38    --   16.22  61.00  60.00   60
  5  ω     30.00  82.00   0.50    8.38    --   16.22  61.00  60.00  104
  6  ω     29.00  57.00   0.50    8.38    --  -14.97  30.00  90.00   56
  7  ω    -37.00   9.00   0.50    8.38    --  -14.97 -94.00  30.00   92
  8  ω     28.00  53.00   0.50    8.38    --   16.22-136.00 -35.00   50
  9  ω    -24.00  10.00   0.50    8.38    --  -14.97 -30.00 -90.00   68
 10  ω    -21.00  14.00   0.50    8.38    --  -14.97 -94.00-120.00   70
 11  ω    -34.00  16.00   0.50    8.38    --  -14.97 -94.00 -60.00  100
 12  ω    -86.00 -27.00   0.50    8.38    --  -14.97 -30.00 -90.00  118
 13  ω      5.00  30.00   0.50    8.38    --   16.22  45.00 -90.00   50
 14  ω     39.00  84.00   0.50    8.38    --   16.22  45.00 -90.00   90
 15  ω    -40.00 -13.00   0.50    8.38    --   16.22 130.00 -15.57   54
 16  ω    -52.00 -27.00   0.50    8.38    --  -14.97 136.00  29.00   50
 17  ω    -27.00   5.00   0.50    8.38    --  -14.97  30.00  90.00   64
 18  ω    -20.00   6.00   0.50    8.38    --  -14.97 -94.00 120.00   52
 19  ω     19.00  75.00   0.50    8.38    --   16.22-133.00 142.00  112
 20  ω    -68.00 -43.00   0.50    8.38    --  -14.97 133.00-149.00   50
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type   
 'XtaLAB Synergy, 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        -0.0040189000
_diffrn_orient_matrix_UB_12        0.0305636000
_diffrn_orient_matrix_UB_13        0.0009442000
_diffrn_orient_matrix_UB_21        -0.0615627000
_diffrn_orient_matrix_UB_22        -0.0015908000
_diffrn_orient_matrix_UB_23        0.0317386000
_diffrn_orient_matrix_UB_31        0.0628765000
_diffrn_orient_matrix_UB_32        0.0003347000
_diffrn_orient_matrix_UB_33        0.0619162000
_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                'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  2655
_reflns_number_total               4198
_reflns_odcompleteness_completeness  99.74
_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 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_collection         'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_reduction          'CrysAlisPro 1.171.40.35a (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           0.208
_refine_diff_density_min           -0.346
_refine_diff_density_rms           0.049
_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       257
_refine_ls_number_reflns           4198
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0873
_refine_ls_R_factor_gt             0.0534
_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)+(0.0609P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1224
_refine_ls_wR_factor_ref           0.1419
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00O(H00D,H00E)
2.b Aromatic/amide H refined with riding coordinates:
 N008(H008), C00F(H00F), C00H(H00H), C00J(H00J), C00K(H00K), C00N(H00N),
 C00P(H00P)
2.c Idealised Me refined as rotating group:
 C00L(H00A,H00B,H00C), C00Q(H00G,H00I,H00L), C00R(H00M,H00O,H00Q), C00S(H00R,
 H00S,H00T)
;
_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
 S001 S 1.01339(8) 0.51958(3) 0.71904(6) 0.0475(2) Uani 1 1 d . . . . .
 O002 O 0.8750(2) 0.42333(7) 0.82674(14) 0.0483(4) Uani 1 1 d . . . . .
 O003 O 0.5230(2) 0.41276(7) 0.69537(15) 0.0546(5) Uani 1 1 d . . . . .
 O004 O 0.6293(2) 0.21402(8) 0.44041(16) 0.0597(5) Uani 1 1 d . . . . .
 O005 O 0.5677(2) 0.33801(8) 0.83542(16) 0.0595(5) Uani 1 1 d . . . . .
 O006 O 1.1438(2) 0.51182(8) 0.83965(16) 0.0586(5) Uani 1 1 d . . . . .
 O007 O 1.0481(2) 0.54970(7) 0.61377(16) 0.0656(6) Uani 1 1 d . . . . .
 N008 N 0.9464(3) 0.45623(8) 0.65366(18) 0.0484(5) Uani 1 1 d . . . . .
 H008 H 0.952673 0.448412 0.577072 0.058 Uiso 1 1 calc R . . . .
 C009 C 0.6743(2) 0.33520(9) 0.65440(19) 0.0343(5) Uani 1 1 d . . . . .
 C00A C 0.8804(3) 0.41500(10) 0.7166(2) 0.0400(5) Uani 1 1 d . . . . .
 C00B C 0.7014(3) 0.26223(10) 0.5059(2) 0.0436(6) Uani 1 1 d . . . . .
 C00C C 0.6169(2) 0.28481(10) 0.58600(19) 0.0368(5) Uani 1 1 d . . . . .
 C00D C 0.8427(3) 0.55175(10) 0.7495(2) 0.0421(6) Uani 1 1 d . . . . .
 C00E C 0.8171(3) 0.36194(9) 0.64008(19) 0.0366(5) Uani 1 1 d . . . . .
 C00F C 0.8457(3) 0.56060(10) 0.8763(2) 0.0467(6) Uani 1 1 d . . . . .
 H00F H 0.935952 0.548283 0.945774 0.056 Uiso 1 1 calc R . . . .
 C00G C 0.5847(3) 0.36113(11) 0.7413(2) 0.0413(6) Uani 1 1 d . . . . .
 C00H C 0.8991(3) 0.33661(10) 0.5608(2) 0.0465(6) Uani 1 1 d . . . . .
 H00H H 0.993927 0.354213 0.552860 0.056 Uiso 1 1 calc R . . . .
 C00I C 0.4730(3) 0.24452(10) 0.5800(2) 0.0460(6) Uani 1 1 d . . . . .
 C00J C 0.7135(3) 0.58797(11) 0.9001(2) 0.0538(7) Uani 1 1 d . . . . .
 H00J H 0.716685 0.594278 0.986375 0.065 Uiso 1 1 calc R . . . .
 C00K C 0.8439(3) 0.28619(11) 0.4937(2) 0.0516(7) Uani 1 1 d . . . . .
 H00K H 0.900666 0.269012 0.442162 0.062 Uiso 1 1 calc R . . . .
 C00L C 0.5210(3) 0.20476(11) 0.6992(2) 0.0577(7) Uani 1 1 d . . . . .
 H00A H 0.622213 0.184982 0.704301 0.087 Uiso 1 1 calc GR . . . .
 H00B H 0.434216 0.177083 0.691088 0.087 Uiso 1 1 calc GR . . . .
 H00C H 0.536857 0.227191 0.777421 0.087 Uiso 1 1 calc GR . . . .
 C00M C 0.5767(3) 0.60625(11) 0.7989(3) 0.0570(7) Uani 1 1 d . . . . .
 C00N C 0.7066(3) 0.56905(12) 0.6459(2) 0.0594(7) Uani 1 1 d . . . . .
 H00N H 0.703605 0.562510 0.559759 0.071 Uiso 1 1 calc R . . . .
 C00O C 0.4654(3) 0.21102(13) 0.4551(3) 0.0619(7) Uani 1 1 d . . . . .
 H00D H 0.434757 0.171178 0.462747 0.074 Uiso 1 1 calc R . . . .
 H00E H 0.383676 0.228077 0.379577 0.074 Uiso 1 1 calc R . . . .
 C00P C 0.5757(4) 0.59609(12) 0.6721(3) 0.0656(8) Uani 1 1 d . . . . .
 H00P H 0.484576 0.607752 0.602544 0.079 Uiso 1 1 calc R . . . .
 C00Q C 0.3072(3) 0.27445(13) 0.5667(3) 0.0664(8) Uani 1 1 d . . . . .
 H00G H 0.312912 0.292699 0.648217 0.100 Uiso 1 1 calc GR . . . .
 H00I H 0.219639 0.246369 0.544833 0.100 Uiso 1 1 calc GR . . . .
 H00L H 0.285482 0.302998 0.498547 0.100 Uiso 1 1 calc GR . . . .
 C00R C 0.4338(4) 0.63674(14) 0.8262(3) 0.0870(10) Uani 1 1 d . . . . .
 H00M H 0.454343 0.638891 0.919319 0.131 Uiso 1 1 calc GR . . . .
 H00O H 0.333022 0.615710 0.786437 0.131 Uiso 1 1 calc GR . . . .
 H00Q H 0.423261 0.675011 0.790348 0.131 Uiso 1 1 calc GR . . . .
 C00S C 0.4468(4) 0.44422(14) 0.7769(3) 0.0911(11) Uani 1 1 d . . . . .
 H00R H 0.405184 0.480346 0.735875 0.137 Uiso 1 1 calc GR . . . .
 H00S H 0.527567 0.451271 0.861006 0.137 Uiso 1 1 calc GR . . . .
 H00T H 0.356770 0.422023 0.788185 0.137 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
 S001 O006 1.4247(17) . ?
 S001 O007 1.4359(16) . ?
 S001 N008 1.6495(19) . ?
 S001 C00D 1.750(2) . ?
 O002 C00A 1.213(2) . ?
 O003 C00G 1.337(3) . ?
 O003 C00S 1.440(3) . ?
 O004 C00B 1.359(3) . ?
 O004 C00O 1.450(3) . ?
 O005 C00G 1.193(2) . ?
 N008 H008 0.8600 . ?
 N008 C00A 1.387(3) . ?
 C009 C00C 1.384(3) . ?
 C009 C00E 1.413(3) . ?
 C009 C00G 1.503(3) . ?
 C00A C00E 1.483(3) . ?
 C00B C00C 1.384(3) . ?
 C00B C00K 1.375(3) . ?
 C00C C00I 1.523(3) . ?
 C00D C00F 1.368(3) . ?
 C00D C00N 1.386(3) . ?
 C00E C00H 1.388(3) . ?
 C00F H00F 0.9300 . ?
 C00F C00J 1.381(3) . ?
 C00H H00H 0.9300 . ?
 C00H C00K 1.375(3) . ?
 C00I C00L 1.524(3) . ?
 C00I C00O 1.533(3) . ?
 C00I C00Q 1.535(3) . ?
 C00J H00J 0.9300 . ?
 C00J C00M 1.383(3) . ?
 C00K H00K 0.9300 . ?
 C00L H00A 0.9600 . ?
 C00L H00B 0.9600 . ?
 C00L H00C 0.9600 . ?
 C00M C00P 1.379(3) . ?
 C00M C00R 1.510(3) . ?
 C00N H00N 0.9300 . ?
 C00N C00P 1.380(3) . ?
 C00O H00D 0.9700 . ?
 C00O H00E 0.9700 . ?
 C00P H00P 0.9300 . ?
 C00Q H00G 0.9600 . ?
 C00Q H00I 0.9600 . ?
 C00Q H00L 0.9600 . ?
 C00R H00M 0.9600 . ?
 C00R H00O 0.9600 . ?
 C00R H00Q 0.9600 . ?
 C00S H00R 0.9600 . ?
 C00S H00S 0.9600 . ?
 C00S H00T 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
 O006 S001 O007 118.90(12) . . ?
 O006 S001 N008 109.82(11) . . ?
 O006 S001 C00D 109.60(10) . . ?
 O007 S001 N008 103.10(10) . . ?
 O007 S001 C00D 109.13(12) . . ?
 N008 S001 C00D 105.34(11) . . ?
 C00G O003 C00S 115.4(2) . . ?
 C00B O004 C00O 105.87(18) . . ?
 S001 N008 H008 118.5 . . ?
 C00A N008 S001 122.97(15) . . ?
 C00A N008 H008 118.5 . . ?
 C00C C009 C00E 118.87(19) . . ?
 C00C C009 C00G 120.31(19) . . ?
 C00E C009 C00G 120.8(2) . . ?
 O002 C00A N008 120.7(2) . . ?
 O002 C00A C00E 123.6(2) . . ?
 N008 C00A C00E 115.66(19) . . ?
 O004 C00B C00C 113.3(2) . . ?
 O004 C00B C00K 123.3(2) . . ?
 C00K C00B C00C 123.4(2) . . ?
 C009 C00C C00B 119.0(2) . . ?
 C009 C00C C00I 133.1(2) . . ?
 C00B C00C C00I 107.9(2) . . ?
 C00F C00D S001 119.57(19) . . ?
 C00F C00D C00N 120.2(2) . . ?
 C00N C00D S001 120.19(18) . . ?
 C009 C00E C00A 118.49(19) . . ?
 C00H C00E C009 119.7(2) . . ?
 C00H C00E C00A 121.8(2) . . ?
 C00D C00F H00F 120.3 . . ?
 C00D C00F C00J 119.5(2) . . ?
 C00J C00F H00F 120.3 . . ?
 O003 C00G C009 110.21(19) . . ?
 O005 C00G O003 125.2(2) . . ?
 O005 C00G C009 124.6(2) . . ?
 C00E C00H H00H 119.1 . . ?
 C00K C00H C00E 121.8(2) . . ?
 C00K C00H H00H 119.1 . . ?
 C00C C00I C00L 109.71(19) . . ?
 C00C C00I C00O 99.15(18) . . ?
 C00C C00I C00Q 115.2(2) . . ?
 C00L C00I C00O 110.8(2) . . ?
 C00L C00I C00Q 110.2(2) . . ?
 C00O C00I C00Q 111.3(2) . . ?
 C00F C00J H00J 119.2 . . ?
 C00F C00J C00M 121.7(2) . . ?
 C00M C00J H00J 119.2 . . ?
 C00B C00K C00H 117.2(2) . . ?
 C00B C00K H00K 121.4 . . ?
 C00H C00K H00K 121.4 . . ?
 C00I C00L H00A 109.5 . . ?
 C00I C00L H00B 109.5 . . ?
 C00I C00L H00C 109.5 . . ?
 H00A C00L H00B 109.5 . . ?
 H00A C00L H00C 109.5 . . ?
 H00B C00L H00C 109.5 . . ?
 C00J C00M C00R 121.2(2) . . ?
 C00P C00M C00J 117.7(2) . . ?
 C00P C00M C00R 121.1(3) . . ?
 C00D C00N H00N 120.4 . . ?
 C00P C00N C00D 119.3(2) . . ?
 C00P C00N H00N 120.4 . . ?
 O004 C00O C00I 107.10(19) . . ?
 O004 C00O H00D 110.3 . . ?
 O004 C00O H00E 110.3 . . ?
 C00I C00O H00D 110.3 . . ?
 C00I C00O H00E 110.3 . . ?
 H00D C00O H00E 108.5 . . ?
 C00M C00P C00N 121.6(2) . . ?
 C00M C00P H00P 119.2 . . ?
 C00N C00P H00P 119.2 . . ?
 C00I C00Q H00G 109.5 . . ?
 C00I C00Q H00I 109.5 . . ?
 C00I C00Q H00L 109.5 . . ?
 H00G C00Q H00I 109.5 . . ?
 H00G C00Q H00L 109.5 . . ?
 H00I C00Q H00L 109.5 . . ?
 C00M C00R H00M 109.5 . . ?
 C00M C00R H00O 109.5 . . ?
 C00M C00R H00Q 109.5 . . ?
 H00M C00R H00O 109.5 . . ?
 H00M C00R H00Q 109.5 . . ?
 H00O C00R H00Q 109.5 . . ?
 O003 C00S H00R 109.5 . . ?
 O003 C00S H00S 109.5 . . ?
 O003 C00S H00T 109.5 . . ?
 H00R C00S H00S 109.5 . . ?
 H00R C00S H00T 109.5 . . ?
 H00S C00S H00T 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  1.996
_oxdiff_exptl_absorpt_empirical_full_min  0.557
