data_exp_126
_audit_creation_date               2020-05-30
_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           'C28 H17 N4 O S'
_chemical_formula_sum              'C28 H17 N4 O S'
_chemical_formula_weight           457.51
_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             56
_space_group_name_H-M_alt          'P c c n'
_space_group_name_Hall             '-P 2ab 2ac'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, -y+1/2, z'
 '-x, y+1/2, -z+1/2'
 'x+1/2, -y, -z+1/2'
 '-x, -y, -z'
 'x-1/2, y-1/2, -z'
 'x, -y-1/2, z-1/2'
 '-x-1/2, y, z-1/2'

_cell_length_a                     21.9999(5)
_cell_length_b                     20.5062(7)
_cell_length_c                     10.5520(5)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       4760.4(3)
_cell_formula_units_Z              8
_cell_measurement_reflns_used      7391
_cell_measurement_temperature      293(2)
_cell_measurement_theta_max        52.0610
_cell_measurement_theta_min        2.9340
_shelx_estimated_absorpt_T_max     0.972
_shelx_estimated_absorpt_T_min     0.932
_exptl_absorpt_coefficient_mu      1.428
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.57760
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.43a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'clear greenish green'
_exptl_crystal_colour_lustre       clear
_exptl_crystal_colour_modifier     greenish
_exptl_crystal_colour_primary      green
_exptl_crystal_density_diffrn      1.277
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               1896
_exptl_crystal_size_max            0.05
_exptl_crystal_size_mid            0.04
_exptl_crystal_size_min            0.02
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0657
_diffrn_reflns_av_unetI/netI       0.0406
_diffrn_reflns_Laue_measured_fraction_full  0.988
_diffrn_reflns_Laue_measured_fraction_max  0.988
_diffrn_reflns_limit_h_max         18
_diffrn_reflns_limit_h_min         -25
_diffrn_reflns_limit_k_max         24
_diffrn_reflns_limit_k_min         -24
_diffrn_reflns_limit_l_max         12
_diffrn_reflns_limit_l_min         -12
_diffrn_reflns_number              46050
_diffrn_reflns_point_group_measured_fraction_full  0.988
_diffrn_reflns_point_group_measured_fraction_max  0.988
_diffrn_reflns_theta_full          67.624
_diffrn_reflns_theta_max           67.624
_diffrn_reflns_theta_min           2.946
_diffrn_ambient_temperature        293
_diffrn_detector                   'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean   10.0000
_diffrn_measured_fraction_theta_full  0.988
_diffrn_measured_fraction_theta_max  0.988
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω     35.00  67.00   0.50    0.50    --   40.90 -82.00 120.00   64
  2  ω     42.00  68.00   0.50    0.50    --   40.90 -82.00 -60.00   52
  3  ω    -49.00  73.00   0.50    0.50    --   40.90 -54.00-150.00  244
  4  ω    -47.00 -20.00   0.50    0.50    --   40.90 -77.00   0.00   54
  5  ω     25.00  51.00   0.50    0.50    --   40.90  77.00-180.00   52
  6  ω    -42.00  26.00   0.50    0.50    --   40.90 -82.00 120.00  136
  7  ω     32.00  67.00   0.50    0.50    --   40.90 -82.00-180.00   70
  8  ω     65.00 129.00   0.50    0.50    --   40.90  82.00 120.00  128
  9  ω    -41.00 -16.00   0.50    0.50    --   40.90 -82.00  90.00   50
 10  ω     33.00  67.00   0.50    0.50    --   40.90 -82.00 -30.00   68
 11  ω     55.00 108.00   0.50    0.50    --   40.90  77.00-180.00  106
 12  ω     51.00 122.00   0.50    0.50    --   40.90  82.00  30.00  142
 13  ω     23.00  68.00   0.50    0.50    --   40.90 -82.00  30.00   90
 14  ω    -49.00  18.00   0.50    0.50    --   40.90 -82.00  30.00  134
 15  ω     15.00  67.00   0.50    0.50    --   40.90 -79.00-125.19  104
 16  ω    -35.00  -9.00   0.50    0.50    --   40.90 -79.00-125.19   52
 17  ω    -36.00   6.00   0.50    0.50    --   40.90 -82.00 -30.00   84
 18  ω     15.00  60.00   0.50    0.50    --   40.90 -77.00   0.00   90
 19  ω     17.00  43.00   0.50    0.50    --   40.90  82.00 120.00   52
 20  ω      7.00  63.00   0.50    0.50    --   40.90 -82.00  90.00  112
 21  ω     26.00  51.00   0.50    0.50    --   40.90 -77.00 -60.00   50
 22  ω    -47.00   6.00   0.50    0.50    --   40.90 -77.00 -60.00  106
 23  ω     22.00  48.00   0.50    0.50    --   40.90  82.00  30.00   52
 24  ω    -47.00  62.00   0.50    0.50    --   40.90 -77.00 150.00  218
 25  ω    -49.00 -24.00   0.50    0.50    --   40.90 -82.00 -60.00   50
 26  ω     12.00  37.00   0.50    0.50    --   40.90 -82.00 -60.00   50
 27  ω     11.00 120.00   0.50    0.50    --   93.40 -82.00-180.00  218
 28  ω     11.00  94.00   0.50    0.50    --   93.40 -82.00 150.00  166
 29  ω     10.00  95.00   0.50    0.50    --   93.40 -82.00  30.00  170
 30  ω      6.00 127.00   0.50    0.50    --   93.40 -42.00-120.00  242
 31  ω     42.00  96.00   0.50    0.50    --   93.40 -82.00   0.00  108
 32  ω     70.00  96.00   0.50    0.50    --   93.40 -82.00 120.00   52
 33  ω      7.00 103.00   0.50    0.50    --   93.40 -59.00-180.00  192
 34  ω     11.00  92.00   0.50    0.50    --   93.40 -82.00 -60.00  162
 35  ω    141.00 178.00   0.50    0.50    --   93.40  33.00 120.00   74
 36  ω     95.00 124.00   0.50    0.50    --   93.40  33.00 120.00   58
 37  ω    100.00 133.00   0.50    0.50    --   93.40 -33.00-180.00   66
 38  ω      4.00  75.00   0.50    0.50    --   93.40 -33.00-180.00  142
 39  ω      4.00 175.00   0.50    0.50    --   93.40   0.00 150.00  342
 40  ω     53.00 104.00   0.50    0.50    --   93.40 -82.00 -90.00  102
 41  ω     31.00  97.00   0.50    0.50    --   93.40 -82.00 -30.00  132
 42  ω     68.00  93.00   0.50    0.50    --   93.40 -82.00  90.00   50
 43  ω      8.00  34.00   0.50    0.50    --   93.40 -82.00 -90.00   52
 44  ω      5.00 115.00   0.50    0.50    --   93.40 -33.00  30.00  220
 45  ω     74.00 100.00   0.50    0.50    --   93.40 -82.00-150.00   52
 46  ω    101.00 129.00   0.50    0.50    --   93.40  82.00 -30.00   56
 47  ω     66.00  92.00   0.50    0.50    --   93.40 -82.00  60.00   52
 48  ω     37.00  95.00   0.50    0.50    --   93.40 -82.00-120.00  116
 49  ω      4.00 112.00   0.50    0.50    --   93.40 -59.00  30.00  216
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'XtaLAB Pro II AFC12 (RINC): Kappa single'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        -0.0096604000
_diffrn_orient_matrix_UB_12        -0.0372189000
_diffrn_orient_matrix_UB_13        0.1250576000
_diffrn_orient_matrix_UB_21        0.0020523000
_diffrn_orient_matrix_UB_22        0.0648685000
_diffrn_orient_matrix_UB_23        0.0735128000
_diffrn_orient_matrix_UB_31        -0.0693906000
_diffrn_orient_matrix_UB_32        0.0071051000
_diffrn_orient_matrix_UB_33        -0.0153081000
_diffrn_oxdiff_digest_frames
;
015eae64521b50b3b196ca47b18075c18400029a528
;
_diffrn_oxdiff_digest_hkl
;
01a9e78ba430647920752cba5d9d32dd2c85c0
;
_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                'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  2866
_reflns_number_total               4266
_reflns_odcompleteness_completeness  98.77
_reflns_odcompleteness_iscentric   1
_reflns_odcompleteness_theta       66.49
_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 1.171.41.43a (Rigaku OD, 2019)'
_computing_data_collection         'CrysAlisPro 1.171.41.43a (Rigaku OD, 2019)'
_computing_data_reduction          'CrysAlisPro 1.171.41.43a (Rigaku OD, 2019)'
_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           0.565
_refine_diff_density_min           -0.260
_refine_diff_density_rms           0.059
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.051
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       307
_refine_ls_number_reflns           4266
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0836
_refine_ls_R_factor_gt             0.0606
_refine_ls_restrained_S_all        1.051
_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)+(0.1352P)²+0.2201P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1905
_refine_ls_wR_factor_ref           0.2153
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C006(H006), C00E(H00E), C00G(H00G), C00H(H00H), C00I(H00I), C00K(H00K),
 C00L(H00L), C00O(H00O), C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T),
 C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y)
;
_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
 S01 S 0.68257(3) 0.45948(4) 0.40570(8) 0.0776(3) Uani 1 1 d . . . . .
 O002 O 0.74070(9) 0.58123(12) 0.6530(2) 0.0926(7) Uani 1 1 d . . . . .
 N003 N 0.77854(9) 0.51696(12) 0.4930(2) 0.0709(6) Uani 1 1 d . . . . .
 N004 N 0.52609(9) 0.63062(11) 0.5626(2) 0.0721(6) Uani 1 1 d . . . . .
 C005 C 0.83968(12) 0.54234(14) 0.5023(3) 0.0690(7) Uani 1 1 d . . . . .
 C006 C 0.45423(11) 0.54588(13) 0.4985(3) 0.0670(7) Uani 1 1 d . . . . .
 H006 H 0.423402 0.576906 0.497419 0.080 Uiso 1 1 calc R . . . .
 C007 C 0.51234(11) 0.56469(13) 0.5332(3) 0.0649(7) Uani 1 1 d . . . . .
 C008 C 0.55928(11) 0.51787(13) 0.5348(3) 0.0642(7) Uani 1 1 d . . . . .
 C009 C 0.73209(12) 0.54256(15) 0.5695(3) 0.0728(8) Uani 1 1 d . . . . .
 C00A C 0.67253(11) 0.51590(13) 0.5277(3) 0.0691(7) Uani 1 1 d . . . . .
 C00B C 0.48349(12) 0.66804(14) 0.6334(3) 0.0737(8) Uani 1 1 d . . . . .
 C00C C 0.57311(12) 0.66137(13) 0.4901(3) 0.0737(8) Uani 1 1 d . . . . .
 C00D C 0.76079(13) 0.47236(14) 0.4046(3) 0.0700(7) Uani 1 1 d . . . . .
 C00E C 0.62025(11) 0.53705(13) 0.5746(3) 0.0680(7) Uani 1 1 d . . . . .
 H00E H 0.622676 0.567384 0.639946 0.082 Uiso 1 1 calc R . . . .
 N00F N 0.91360(13) 0.43811(16) 0.3123(3) 0.1008(9) Uani 1 1 d . . . . .
 C00G C 0.93844(13) 0.54003(17) 0.5933(3) 0.0825(9) Uani 1 1 d . . . . .
 H00G H 0.966513 0.522164 0.649297 0.099 Uiso 1 1 calc R . . . .
 C00H C 0.87988(13) 0.51528(17) 0.5876(3) 0.0788(8) Uani 1 1 d . . . . .
 H00H H 0.867983 0.481182 0.640128 0.095 Uiso 1 1 calc R . . . .
 C00I C 0.85539(13) 0.59339(16) 0.4257(3) 0.0783(8) Uani 1 1 d . . . . .
 H00I H 0.827386 0.611497 0.369847 0.094 Uiso 1 1 calc R . . . .
 C00J C 0.79695(13) 0.43872(15) 0.3228(3) 0.0772(8) Uani 1 1 d . . . . .
 C00K C 0.45403(14) 0.64063(16) 0.7356(3) 0.0824(8) Uani 1 1 d . . . . .
 H00K H 0.462665 0.597831 0.758556 0.099 Uiso 1 1 calc R . . . .
 C00L C 0.91430(15) 0.61750(17) 0.4335(3) 0.0902(10) Uani 1 1 d . . . . .
 H00L H 0.926140 0.652033 0.381975 0.108 Uiso 1 1 calc R . . . .
 N00M N 0.74431(17) 0.3674(2) 0.1547(4) 0.1303(13) Uani 1 1 d . . . . .
 C00N C 0.76815(15) 0.39848(19) 0.2314(4) 0.0923(10) Uani 1 1 d . . . . .
 C00O C 0.95490(14) 0.59070(17) 0.5165(4) 0.0903(10) Uani 1 1 d . . . . .
 H00O H 0.994238 0.607156 0.520738 0.108 Uiso 1 1 calc R . . . .
 C00P C 0.86191(15) 0.44018(15) 0.3209(3) 0.0796(8) Uani 1 1 d . . . . .
 C00Q C 0.58134(16) 0.64623(17) 0.3653(4) 0.0918(10) Uani 1 1 d . . . . .
 H00Q H 0.553517 0.619280 0.324541 0.110 Uiso 1 1 calc R . . . .
 C00R C 0.61369(15) 0.70302(17) 0.5502(4) 0.0949(10) Uani 1 1 d . . . . .
 H00R H 0.608720 0.713650 0.635240 0.114 Uiso 1 1 calc R . . . .
 C00S C 0.47167(19) 0.73151(17) 0.6026(4) 0.1129(14) Uani 1 1 d . . . . .
 H00S H 0.490591 0.751156 0.533626 0.136 Uiso 1 1 calc R . . . .
 C00T C 0.41198(17) 0.6757(2) 0.8042(4) 0.1059(11) Uani 1 1 d . . . . .
 H00T H 0.391520 0.656252 0.871425 0.127 Uiso 1 1 calc R . . . .
 C00U C 0.66125(17) 0.7282(2) 0.4818(5) 0.1179(14) Uani 1 1 d . . . . .
 H00U H 0.688105 0.757050 0.520328 0.141 Uiso 1 1 calc R . . . .
 C00V C 0.6303(2) 0.6704(2) 0.2990(5) 0.1212(14) Uani 1 1 d . . . . .
 H00V H 0.636419 0.658679 0.214804 0.145 Uiso 1 1 calc R . . . .
 C00W C 0.6697(2) 0.7114(3) 0.3579(6) 0.1304(16) Uani 1 1 d . . . . .
 H00W H 0.702609 0.728271 0.313419 0.156 Uiso 1 1 calc R . . . .
 C00X C 0.4006(2) 0.7385(3) 0.7733(6) 0.1490(19) Uani 1 1 d . . . . .
 H00X H 0.372024 0.762360 0.818766 0.179 Uiso 1 1 calc R . . . .
 C00Y C 0.4305(3) 0.7660(2) 0.6772(7) 0.163(2) Uani 1 1 d . . . . .
 H00Y H 0.423682 0.809773 0.659446 0.196 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
 S01 C00A 1.745(3) . ?
 S01 C00D 1.741(3) . ?
 O002 C009 1.200(3) . ?
 N003 C005 1.446(3) . ?
 N003 C009 1.404(4) . ?
 N003 C00D 1.364(4) . ?
 N004 C007 1.420(3) . ?
 N004 C00B 1.423(3) . ?
 N004 C00C 1.433(4) . ?
 C005 C00H 1.378(4) . ?
 C005 C00I 1.367(4) . ?
 C006 C007 1.385(3) . ?
 C006 C008 1.386(4) 5_666 ?
 C007 C008 1.410(3) . ?
 C008 C00E 1.460(4) . ?
 C009 C00A 1.487(4) . ?
 C00A C00E 1.325(4) . ?
 C00B C00K 1.378(4) . ?
 C00B C00S 1.367(5) . ?
 C00C C00Q 1.365(5) . ?
 C00C C00R 1.389(4) . ?
 C00D C00J 1.361(4) . ?
 N00F C00P 1.142(4) . ?
 C00G C00H 1.386(4) . ?
 C00G C00O 1.367(5) . ?
 C00I C00L 1.390(4) . ?
 C00J C00N 1.419(5) . ?
 C00J C00P 1.430(4) . ?
 C00K C00T 1.377(5) . ?
 C00L C00O 1.366(5) . ?
 N00M C00N 1.156(5) . ?
 C00Q C00V 1.377(5) . ?
 C00R C00U 1.372(5) . ?
 C00S C00Y 1.392(6) . ?
 C00T C00X 1.351(7) . ?
 C00U C00W 1.364(6) . ?
 C00V C00W 1.358(7) . ?
 C00X C00Y 1.334(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
 C00D S01 C00A 91.68(13) . . ?
 C009 N003 C005 120.2(2) . . ?
 C00D N003 C005 123.7(2) . . ?
 C00D N003 C009 115.8(2) . . ?
 C007 N004 C00B 119.2(2) . . ?
 C007 N004 C00C 117.1(2) . . ?
 C00B N004 C00C 121.2(2) . . ?
 C00H C005 N003 119.8(3) . . ?
 C00I C005 N003 118.1(3) . . ?
 C00I C005 C00H 122.1(3) . . ?
 C007 C006 C008 121.9(2) . 5_666 ?
 C006 C007 N004 121.3(2) . . ?
 C006 C007 C008 119.3(2) . . ?
 C008 C007 N004 119.3(2) . . ?
 C006 C008 C007 118.8(2) 5_666 . ?
 C006 C008 C00E 121.6(2) 5_666 . ?
 C007 C008 C00E 119.5(2) . . ?
 O002 C009 N003 123.6(2) . . ?
 O002 C009 C00A 126.9(3) . . ?
 N003 C009 C00A 109.5(3) . . ?
 C009 C00A S01 110.6(2) . . ?
 C00E C00A S01 127.1(2) . . ?
 C00E C00A C009 122.3(3) . . ?
 C00K C00B N004 120.0(3) . . ?
 C00S C00B N004 120.9(3) . . ?
 C00S C00B C00K 119.0(3) . . ?
 C00Q C00C N004 120.7(3) . . ?
 C00Q C00C C00R 119.7(3) . . ?
 C00R C00C N004 119.4(3) . . ?
 N003 C00D S01 112.4(2) . . ?
 C00J C00D S01 120.3(2) . . ?
 C00J C00D N003 127.3(3) . . ?
 C00A C00E C008 127.0(3) . . ?
 C00O C00G C00H 119.9(3) . . ?
 C005 C00H C00G 118.5(3) . . ?
 C005 C00I C00L 118.2(3) . . ?
 C00D C00J C00N 117.7(3) . . ?
 C00D C00J C00P 125.6(3) . . ?
 C00N C00J C00P 116.7(3) . . ?
 C00T C00K C00B 120.9(3) . . ?
 C00O C00L C00I 120.3(3) . . ?
 N00M C00N C00J 177.9(4) . . ?
 C00L C00O C00G 120.8(3) . . ?
 N00F C00P C00J 175.0(4) . . ?
 C00C C00Q C00V 120.8(4) . . ?
 C00U C00R C00C 118.8(4) . . ?
 C00B C00S C00Y 118.2(4) . . ?
 C00X C00T C00K 119.7(4) . . ?
 C00W C00U C00R 120.9(4) . . ?
 C00W C00V C00Q 119.3(4) . . ?
 C00V C00W C00U 120.6(4) . . ?
 C00Y C00X C00T 119.6(4) . . ?
 C00X C00Y C00S 122.4(4) . . ?

_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  1.676
_oxdiff_exptl_absorpt_empirical_full_min  0.709
