data_exp_1931
_audit_creation_date               2021-04-27
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2017/1'
_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           'Cl6 Sb, C20 H23 N O'
_chemical_formula_sum              'C20 H23 Cl6 N O Sb'
_chemical_formula_weight           627.84
_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'
 'Cl' 'Cl' 0.3639 0.7018 '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'
 'Sb' 'Sb' -0.0562 5.8946
 '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             15
_space_group_name_H-M_alt          'C 1 2/c 1'
_space_group_name_Hall             '-C 2yc'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y, -z+1/2'
 'x+1/2, y+1/2, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y, z-1/2'
 '-x+1/2, -y+1/2, -z'
 'x+1/2, -y+1/2, z-1/2'

_cell_length_a                     40.823(2)
_cell_length_b                     9.4048(4)
_cell_length_c                     17.7684(7)
_cell_angle_alpha                  90
_cell_angle_beta                   98.280(5)
_cell_angle_gamma                  90
_cell_volume                       6750.7(5)
_cell_formula_units_Z              8
_cell_measurement_reflns_used      6812
_cell_measurement_temperature      170.00(10)
_cell_measurement_theta_max        72.0600
_cell_measurement_theta_min        4.4210
_shelx_estimated_absorpt_T_max     0.379
_shelx_estimated_absorpt_T_min     0.111
_exptl_absorpt_coefficient_mu      10.930
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.03544
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.32a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'clear light brown'
_exptl_crystal_colour_lustre       clear
_exptl_crystal_colour_modifier     light
_exptl_crystal_colour_primary      brown
_exptl_crystal_density_diffrn      1.235
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         needle
_exptl_crystal_F_000               2488
_exptl_crystal_size_max            0.36
_exptl_crystal_size_mid            0.12
_exptl_crystal_size_min            0.11
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.1603
_diffrn_reflns_av_unetI/netI       0.0896
_diffrn_reflns_Laue_measured_fraction_full  0.993
_diffrn_reflns_Laue_measured_fraction_max  0.993
_diffrn_reflns_limit_h_max         46
_diffrn_reflns_limit_h_min         -48
_diffrn_reflns_limit_k_max         11
_diffrn_reflns_limit_k_min         -8
_diffrn_reflns_limit_l_max         21
_diffrn_reflns_limit_l_min         -19
_diffrn_reflns_number              31910
_diffrn_reflns_point_group_measured_fraction_full  0.993
_diffrn_reflns_point_group_measured_fraction_max  0.993
_diffrn_reflns_theta_full          67.075
_diffrn_reflns_theta_max           67.075
_diffrn_reflns_theta_min           4.378
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        170.00(10)
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.993
_diffrn_measured_fraction_theta_max  0.993
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -77.00  19.00   1.00    3.00    --    0.00 -38.00 -90.00   96
  2  ω    -20.00  50.00   1.00    3.00    --    0.00  19.00-120.00   70
  3  ω     -6.00  26.00   1.00    3.00    --    0.00  38.00 -90.00   32
  4  ω     48.00  88.00   1.00    3.00    --    0.00  38.00 -90.00   40
  5  ω    -54.00   9.00   1.00    3.00    --    0.00 -38.00  30.00   63
  6  ω      6.00  50.00   1.00    3.00    --   95.80 -82.00-120.00   44
  7  ω     17.00 115.00   1.00    3.00    --   95.80 -30.00-120.00   98
  8  ω     67.00 115.00   1.00    3.00    --   95.80 -30.00 -30.00   48
  9  ω     29.00  55.00   1.00    3.00    --   95.80 -82.00 -90.00   26
 10  ω     72.00 179.00   1.00    3.00    --   95.80  15.00   0.00  107
 11  ω     74.00 120.00   1.00    3.00    --   95.80 -82.00 -90.00   46
 12  ω     98.00 125.00   1.00    3.00    --   95.80 -82.00 120.00   27
 13  ω     85.00 123.00   1.00    3.00    --   95.80 -82.00 150.00   38
 14  ω     13.00 106.00   1.00    3.00    --   95.80 -61.00  90.00   93
 15  ω     13.00  75.00   1.00    3.00    --   95.80 -61.00  30.00   62
 16  ω      6.00 117.00   1.00    3.00    --   95.80 -61.00-120.00  111
 17  ω     28.00 106.00   1.00    3.00    --   95.80 -82.00  30.00   78
 18  ω     33.00  58.00   1.00    3.00    --   95.80 -45.00  90.00   25
 19  ω     63.00 106.00   1.00    3.00    --   95.80 -45.00  90.00   43
 20  ω      9.00 119.00   1.00    3.00    --   95.80 -82.00  90.00  110
 21  ω     23.00  50.00   1.00    3.00    --   95.80 -45.00-180.00   27
 22  ω     86.00 113.00   1.00    3.00    --   95.80 -45.00-180.00   27
 23  ω     87.00 114.00   1.00    3.00    --   95.80 -82.00-120.00   27
 24  ω     64.00  98.00   1.00    3.00    --   95.80 -82.00   0.00   34
 25  ω     18.00  43.00   1.00    3.00    --   95.80 -82.00 150.00   25
 26  ω     16.00  51.00   1.00    3.00    --   95.80 -30.00 -30.00   35
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        0.0173011000
_diffrn_orient_matrix_UB_12        0.0874965000
_diffrn_orient_matrix_UB_13        -0.0562259000
_diffrn_orient_matrix_UB_21        -0.0333850000
_diffrn_orient_matrix_UB_22        0.0192221000
_diffrn_orient_matrix_UB_23        -0.0517474000
_diffrn_orient_matrix_UB_31        -0.0063740000
_diffrn_orient_matrix_UB_32        0.1370319000
_diffrn_orient_matrix_UB_33        0.0429479000
_diffrn_radiation_monochromator    graphite
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             CuK\a
_diffrn_radiation_wavelength       1.54184
_diffrn_source                     'fine-focus sealed X-ray tube'
_diffrn_source_type                'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  3893
_reflns_number_total               5979
_reflns_odcompleteness_completeness  99.94
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_collection         'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_reduction          'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_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           2.062
_refine_diff_density_min           -0.727
_refine_diff_density_rms           0.142
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.007
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       268
_refine_ls_number_reflns           5979
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.1068
_refine_ls_R_factor_gt             0.0825
_refine_ls_restrained_S_all        1.007
_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)+(0.1331P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.2163
_refine_ls_wR_factor_ref           0.2312
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C12(H12), C4(H4), C10(H10)
2.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C20(H20A,H20B,H20C), C18(H18A,H18B,
 H18C), C19(H19A,H19B,H19C), C16(H16A,H16B,H16C)
;
_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
 Sb1 Sb 0.65296(2) 0.74102(5) 0.84503(3) 0.0555(2) Uani 1 1 d . . . . .
 Cl1 Cl 0.70448(6) 0.7105(3) 0.92292(15) 0.0799(7) Uani 1 1 d . . . . .
 Cl2 Cl 0.68062(7) 0.7340(2) 0.73613(14) 0.0780(7) Uani 1 1 d . . . . .
 Cl6 Cl 0.65946(6) 0.9893(2) 0.85432(14) 0.0848(7) Uani 1 1 d . . . . .
 Cl3 Cl 0.64664(7) 0.4918(3) 0.83964(15) 0.0946(8) Uani 1 1 d . . . . .
 Cl5 Cl 0.62513(7) 0.7420(3) 0.95294(16) 0.0950(9) Uani 1 1 d . . . . .
 Cl4 Cl 0.60299(7) 0.7705(3) 0.76442(17) 0.0964(9) Uani 1 1 d . . . . .
 O0AA O 0.65119(11) 0.6735(5) 0.5320(3) 0.0460(11) Uani 1 1 d . . . . .
 N1 N 0.67533(13) 0.4370(5) 0.6135(3) 0.0412(13) Uani 1 1 d . . . . .
 C2 C 0.70455(17) 0.7273(6) 0.5069(4) 0.0398(15) Uani 1 1 d . . . . .
 H2 H 0.695773 0.805024 0.478566 0.048 Uiso 1 1 calc R . . . .
 C8 C 0.62942(17) 0.5902(6) 0.5676(4) 0.0407(15) Uani 1 1 d . . . . .
 C3 C 0.73871(18) 0.7030(7) 0.5150(4) 0.0419(16) Uani 1 1 d . . . . .
 C13 C 0.58235(18) 0.7602(6) 0.5166(4) 0.0464(17) Uani 1 1 d . . . . .
 C1 C 0.68353(16) 0.6397(6) 0.5397(4) 0.0386(15) Uani 1 1 d . . . . .
 C7 C 0.64200(16) 0.4675(6) 0.6073(4) 0.0388(15) Uani 1 1 d . . . . .
 C9 C 0.59667(17) 0.6270(7) 0.5584(4) 0.0465(17) Uani 1 1 d . . . . .
 C5 C 0.72996(16) 0.4868(6) 0.5863(4) 0.0452(17) Uani 1 1 d . . . . .
 H5 H 0.738452 0.405654 0.611939 0.054 Uiso 1 1 calc R . . . .
 C12 C 0.62100(17) 0.3814(7) 0.6425(4) 0.0464(17) Uani 1 1 d . . . . .
 H12 H 0.629501 0.301434 0.669254 0.056 Uiso 1 1 calc R . . . .
 C4 C 0.75068(17) 0.5758(6) 0.5541(4) 0.0435(16) Uani 1 1 d . . . . .
 H4 H 0.773024 0.553024 0.557691 0.052 Uiso 1 1 calc R . . . .
 C10 C 0.57670(17) 0.5356(7) 0.5960(4) 0.0475(17) Uani 1 1 d . . . . .
 H10 H 0.554358 0.558231 0.592636 0.057 Uiso 1 1 calc R . . . .
 C11 C 0.58775(19) 0.4128(7) 0.6383(4) 0.0509(18) Uani 1 1 d . . . . .
 C6 C 0.69613(16) 0.5173(6) 0.5809(4) 0.0415(15) Uani 1 1 d . . . . .
 C14 C 0.6009(2) 0.8916(7) 0.5508(5) 0.068(2) Uani 1 1 d . . . . .
 H14A H 0.594841 0.910170 0.600133 0.102 Uiso 1 1 calc GR . . . .
 H14B H 0.595112 0.971991 0.518289 0.102 Uiso 1 1 calc GR . . . .
 H14C H 0.624280 0.875120 0.555465 0.102 Uiso 1 1 calc GR . . . .
 C15 C 0.5873(2) 0.7510(8) 0.4332(6) 0.073(3) Uani 1 1 d . . . . .
 H15A H 0.610520 0.745333 0.429797 0.109 Uiso 1 1 calc GR . . . .
 H15B H 0.578127 0.834064 0.406644 0.109 Uiso 1 1 calc GR . . . .
 H15C H 0.576347 0.667769 0.410569 0.109 Uiso 1 1 calc GR . . . .
 C17 C 0.56453(19) 0.3207(8) 0.6758(4) 0.0536(19) Uani 1 1 d . . . . .
 C20 C 0.5814(2) 0.1947(8) 0.7184(5) 0.066(2) Uani 1 1 d . . . . .
 H20A H 0.588256 0.128313 0.682692 0.100 Uiso 1 1 calc GR . . . .
 H20B H 0.566171 0.149039 0.747096 0.100 Uiso 1 1 calc GR . . . .
 H20C H 0.600368 0.226973 0.752266 0.100 Uiso 1 1 calc GR . . . .
 C18 C 0.5496(2) 0.4132(9) 0.7336(5) 0.069(2) Uani 1 1 d . . . . .
 H18A H 0.566761 0.441083 0.773618 0.104 Uiso 1 1 calc GR . . . .
 H18B H 0.533040 0.359947 0.754574 0.104 Uiso 1 1 calc GR . . . .
 H18C H 0.539741 0.496522 0.708559 0.104 Uiso 1 1 calc GR . . . .
 C19 C 0.5367(3) 0.2634(9) 0.6153(7) 0.094(4) Uani 1 1 d . . . . .
 H19A H 0.523501 0.341290 0.592944 0.141 Uiso 1 1 calc GR . . . .
 H19B H 0.522951 0.199117 0.638804 0.141 Uiso 1 1 calc GR . . . .
 H19C H 0.546251 0.214132 0.576407 0.141 Uiso 1 1 calc GR . . . .
 C16 C 0.5459(2) 0.7798(10) 0.5228(7) 0.091(3) Uani 1 1 d . . . . .
 H16A H 0.534169 0.693781 0.507606 0.136 Uiso 1 1 calc GR . . . .
 H16B H 0.537139 0.856306 0.490192 0.136 Uiso 1 1 calc GR . . . .
 H16C H 0.543504 0.801861 0.574422 0.136 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
 Sb1 Cl1 2.363(2) . ?
 Sb1 Cl2 2.378(3) . ?
 Sb1 Cl6 2.353(2) . ?
 Sb1 Cl3 2.358(2) . ?
 Sb1 Cl5 2.365(3) . ?
 Sb1 Cl4 2.334(2) . ?
 O0AA C8 1.402(7) . ?
 O0AA C1 1.346(7) . ?
 N1 C7 1.379(8) . ?
 N1 C6 1.330(8) . ?
 C2 C3 1.400(10) . ?
 C2 C1 1.378(9) . ?
 C8 C7 1.410(8) . ?
 C8 C9 1.368(9) . ?
 C3 C3 1.434(14) 7_666 ?
 C3 C4 1.433(8) . ?
 C13 C9 1.529(8) . ?
 C13 C14 1.528(9) . ?
 C13 C15 1.527(13) . ?
 C13 C16 1.517(12) . ?
 C1 C6 1.420(8) . ?
 C7 C12 1.391(9) . ?
 C9 C10 1.417(9) . ?
 C5 C4 1.372(9) . ?
 C5 C6 1.400(8) . ?
 C12 C11 1.380(9) . ?
 C10 C11 1.416(9) . ?
 C11 C17 1.508(10) . ?
 C17 C20 1.517(11) . ?
 C17 C18 1.537(11) . ?
 C17 C19 1.545(11) . ?

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
 Cl1 Sb1 Cl2 89.21(10) . . ?
 Cl1 Sb1 Cl5 90.95(10) . . ?
 Cl6 Sb1 Cl1 89.86(8) . . ?
 Cl6 Sb1 Cl2 91.29(8) . . ?
 Cl6 Sb1 Cl3 178.32(9) . . ?
 Cl6 Sb1 Cl5 90.11(9) . . ?
 Cl3 Sb1 Cl1 89.20(9) . . ?
 Cl3 Sb1 Cl2 90.08(8) . . ?
 Cl3 Sb1 Cl5 88.52(10) . . ?
 Cl5 Sb1 Cl2 178.59(8) . . ?
 Cl4 Sb1 Cl1 178.03(10) . . ?
 Cl4 Sb1 Cl2 88.82(11) . . ?
 Cl4 Sb1 Cl6 90.28(9) . . ?
 Cl4 Sb1 Cl3 90.71(9) . . ?
 Cl4 Sb1 Cl5 91.01(11) . . ?
 C1 O0AA C8 119.9(5) . . ?
 C6 N1 C7 122.1(5) . . ?
 C1 C2 C3 122.1(6) . . ?
 O0AA C8 C7 118.3(6) . . ?
 C9 C8 O0AA 118.5(6) . . ?
 C9 C8 C7 123.1(6) . . ?
 C2 C3 C3 123.0(7) . 7_666 ?
 C2 C3 C4 116.8(6) . . ?
 C4 C3 C3 120.1(8) . 7_666 ?
 C14 C13 C9 109.7(6) . . ?
 C15 C13 C9 109.3(6) . . ?
 C15 C13 C14 107.8(6) . . ?
 C16 C13 C9 112.0(6) . . ?
 C16 C13 C14 107.8(7) . . ?
 C16 C13 C15 110.2(7) . . ?
 O0AA C1 C2 118.5(5) . . ?
 O0AA C1 C6 121.4(6) . . ?
 C2 C1 C6 120.1(6) . . ?
 N1 C7 C8 119.6(6) . . ?
 N1 C7 C12 120.5(6) . . ?
 C12 C7 C8 119.8(6) . . ?
 C8 C9 C13 124.4(6) . . ?
 C8 C9 C10 114.1(6) . . ?
 C10 C9 C13 121.4(6) . . ?
 C4 C5 C6 120.5(6) . . ?
 C11 C12 C7 121.1(6) . . ?
 C5 C4 C3 121.6(6) . . ?
 C11 C10 C9 125.8(7) . . ?
 C12 C11 C10 116.0(7) . . ?
 C12 C11 C17 122.0(7) . . ?
 C10 C11 C17 122.0(7) . . ?
 N1 C6 C1 118.6(6) . . ?
 N1 C6 C5 122.6(6) . . ?
 C5 C6 C1 118.8(6) . . ?
 C11 C17 C20 113.6(7) . . ?
 C11 C17 C18 107.7(6) . . ?
 C11 C17 C19 109.9(7) . . ?
 C20 C17 C18 107.7(7) . . ?
 C20 C17 C19 108.1(7) . . ?
 C18 C17 C19 109.9(8) . . ?

_smtbx_masks_special_details       ?
loop_
  _smtbx_masks_void_nr
  _smtbx_masks_void_average_x
  _smtbx_masks_void_average_y
  _smtbx_masks_void_average_z
  _smtbx_masks_void_volume
  _smtbx_masks_void_count_electrons
  _smtbx_masks_void_content
 1 0.000 0.000 -0.259 548.2 170.6 ?
 2 0.250 0.957 0.250 295.7 86.5 ?
 3 0.250 0.567 0.750 295.7 86.4 ?
 4 0.500 0.500 -0.949 548.2 170.6 ?
 5 0.750 -0.454 0.250 295.7 86.5 ?
 6 0.750 0.067 0.750 295.7 86.4 ?

_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  12.291
_oxdiff_exptl_absorpt_empirical_full_min  0.243
