data_jm-cat-009--homo-dascaled
_audit_creation_date               2019-05-16
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2016/6'
_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           'C14 H18 Br2 O4'
_chemical_formula_sum              'C14 H18 Br2 O4'
_chemical_formula_weight           410.10
_chemical_melting_point            ?
_chemical_oxdiff_formula           C14H18Br2O4
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'
 'Br' 'Br' -0.6763 1.2805
 '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'

_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                     8.15210(10)
_cell_length_b                     20.5650(3)
_cell_length_c                     9.36020(10)
_cell_angle_alpha                  90
_cell_angle_beta                   100.207(2)
_cell_angle_gamma                  90
_cell_volume                       1544.38(4)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      14079
_cell_measurement_temperature      150.00(10)
_cell_measurement_theta_max        73.6580
_cell_measurement_theta_min        4.2760
_shelx_estimated_absorpt_T_max     0.729
_shelx_estimated_absorpt_T_min     0.510
_exptl_absorpt_coefficient_mu      6.756
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.70516
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.36a (Rigaku Oxford Diffraction, 2018)
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      1.764
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         prism
_exptl_crystal_F_000               816
loop_
  _exptl_crystal_face_index_h
  _exptl_crystal_face_index_k
  _exptl_crystal_face_index_l
  _exptl_crystal_face_perp_dist
 -3 0 -5 0.0551
 3 0 5 0.0551
 -5 2 4 0.0306
 5 -2 -4 0.0306
 1 -13 -1 0.0250
 -1 13 1 0.0250
 -1 -10 4 0.0228
 -1 -13 1 0.0152

_exptl_crystal_size_max            0.115
_exptl_crystal_size_mid            0.077
_exptl_crystal_size_min            0.05
loop_
  _exptl_oxdiff_crystal_face_indexfrac_h
  _exptl_oxdiff_crystal_face_indexfrac_k
  _exptl_oxdiff_crystal_face_indexfrac_l
  _exptl_oxdiff_crystal_face_x
  _exptl_oxdiff_crystal_face_y
  _exptl_oxdiff_crystal_face_z
 -3.0116 -0.0495 -4.9822 0.9304 -0.3665 0.4468
 3.0116 0.0495 4.9822 -0.9304 0.3665 -0.4468
 -4.9961 1.9984 3.9995 0.2898 -0.5381 -0.8881
 4.9961 -1.9984 -3.9995 -0.2898 0.5381 0.8881
 0.9954 -12.9971 -0.9935 -0.5115 -0.5878 0.6278
 -0.9954 12.9971 0.9935 0.5115 0.5878 -0.6278
 -0.9962 -9.9760 3.9972 -0.6810 -0.6919 -0.2332
 -1.0026 -12.9949 1.0058 -0.4691 -0.8484 0.2487

_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0337
_diffrn_reflns_av_unetI/netI       0.0183
_diffrn_reflns_Laue_measured_fraction_full  1.000
_diffrn_reflns_Laue_measured_fraction_max  0.999
_diffrn_reflns_limit_h_max         10
_diffrn_reflns_limit_h_min         -10
_diffrn_reflns_limit_k_max         25
_diffrn_reflns_limit_k_min         -25
_diffrn_reflns_limit_l_max         10
_diffrn_reflns_limit_l_min         -11
_diffrn_reflns_number              24812
_diffrn_reflns_point_group_measured_fraction_full  1.000
_diffrn_reflns_point_group_measured_fraction_max  0.999
_diffrn_reflns_theta_full          67.684
_diffrn_reflns_theta_max           73.891
_diffrn_reflns_theta_min           4.300
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        150.00(10)
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   8.1297
_diffrn_detector_type              EosS2
_diffrn_measured_fraction_theta_full  1.000
_diffrn_measured_fraction_theta_max  0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -87.00  -6.00   1.00    1.00    --  -36.95 125.00-150.00   81
  2  ω   -104.00 -20.00   1.00    1.00    --  -36.95 -57.00 -30.00   84
  3  ω   -106.00 -18.00   1.00    1.00    --  -36.95 -38.00-120.00   88
  4  ω    -87.00  -6.00   1.00    1.00    --  -36.95 125.00  90.00   81
  5  ω      5.00  31.00   1.00    1.00    --   36.95  87.00 -97.72   26
  6  ω      9.00  42.00   1.00    1.00    --   36.95  79.00 -57.12   33
  7  ω      6.00  32.00   1.00    1.00    --   36.95  85.00 104.51   26
  8  ω    -32.00  56.00   1.00    1.00    --   36.95 -38.00  60.00   88
  9  ω    -32.00 106.00   1.00    1.00    --   36.95   0.00  30.00  138
 10  ω      5.00  31.00   1.00    1.00    --   36.95  87.00 135.16   26
 11  ω      5.00  31.00   1.00    1.00    --   36.95  87.00  68.63   26
 12  ω     18.00 106.00   1.00    1.00    --   36.95  38.00-180.00   88
 13  ω      4.00  30.00   1.00    1.00    --   36.95  88.00 -17.31   26
 14  ω     27.00  90.00   1.00    1.00    --   36.95-125.00  30.00   63
 15  ω    -30.00  54.00   1.00    1.00    --   36.95 -57.00-120.00   84
 16  ω    -21.00  64.00   1.00    1.00    --   36.95 -77.00-180.00   85
 17  ω    104.00 178.00   1.00    3.53    --  111.00 111.00  90.00   74
 18  ω    103.00 178.00   1.00    3.53    --  111.00  77.00-150.00   75
 19  ω     41.00 136.00   1.00    3.53    --  111.00 -25.00 -60.00   95
 20  ω     43.00 138.00   1.00    3.53    --  111.00 -77.00  90.00   95
 21  ω     91.00 178.00   1.00    3.53    --  111.00  64.00 150.00   87
 22  ω     44.00 131.00   1.00    3.53    --  111.00 -64.00 150.00   87
 23  ω     41.00 109.00   1.00    3.53    --  111.00-111.00  30.00   68
 24  ω     41.00 109.00   1.00    3.53    --  111.00-111.00 -60.00   68
 25  ω    104.00 178.00   1.00    3.53    --  111.00 111.00 150.00   74
 26  ω     43.00 128.00   1.00    3.53    --  111.00 -50.00  30.00   85
 27  ω     42.00 106.00   1.00    3.53    --  111.00 -92.00 -90.00   64
 28  ω     41.00 109.00   1.00    3.53    --  111.00-111.00-180.00   68
 29  ω     94.00 178.00   1.00    3.53    --  111.00  50.00  60.00   84
 30  ω    103.00 178.00   1.00    3.53    --  111.00  77.00 -60.00   75
 31  ω     41.00 109.00   1.00    3.53    --  111.00-111.00   0.00   68
 32  ω     92.00 178.00   1.00    3.53    --  111.00  38.00-150.00   86
 33  ω     42.00 130.00   1.00    3.53    --  111.00 -38.00  60.00   88
 34  ω    103.00 178.00   1.00    3.53    --  111.00  77.00 120.00   75
 35  ω    137.00 166.00   1.00    3.53    --  111.00  25.00-150.00   29
 36  ω     58.00 110.00   1.00    3.53    --  111.00 -77.00 -90.00   52
 37  ω     91.00 126.00   1.00    3.53    --  111.00  64.00  60.00   35
 38  ω     76.00 102.00   1.00    3.53    --  111.00 -64.00-180.00   26
 39  ω     43.00 116.00   1.00    3.53    --  111.00 -38.00 -60.00   73
 40  ω     82.00 109.00   1.00    3.53    --  111.00-111.00 150.00   27
 41  ω     47.00  73.00   1.00    3.53    --  111.00 -64.00-180.00   26
 42  ω    113.00 138.00   1.00    3.53    --  111.00  50.00 -90.00   25
 43  ω     97.00 164.00   1.00    3.53    --  111.00  38.00 -90.00   67
 44  ω     95.00 178.00   1.00    3.53    --  111.00  38.00-120.00   83
 45  ω    122.00 171.00   1.00    3.53    --  111.00 111.00  60.00   49
 46  ω     87.00 132.00   1.00    3.53    --  111.00  25.00-120.00   45
 47  ω    102.00 129.00   1.00    3.53    --  111.00  25.00-180.00   27
 48  ω     49.00  95.00   1.00    3.53    --  111.00 -92.00  30.00   46
 49  ω    101.00 128.00   1.00    3.53    --  111.00  25.00-150.00   27
 50  ω     60.00 109.00   1.00    3.53    --  111.00-111.00  90.00   49
 51  ω     87.00 121.00   1.00    3.53    --  111.00 -64.00 -30.00   34
 52  ω     59.00 109.00   1.00    3.53    --  111.00 -50.00-150.00   50
 53  ω     46.00 135.00   1.00    3.53    --  111.00 -25.00-180.00   89
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        -0.1298710000
_diffrn_orient_matrix_UB_12        0.0377090000
_diffrn_orient_matrix_UB_13        -0.1086142000
_diffrn_orient_matrix_UB_21        0.1268473000
_diffrn_orient_matrix_UB_22        0.0552195000
_diffrn_orient_matrix_UB_23        -0.0036680000
_diffrn_orient_matrix_UB_31        0.0624836000
_diffrn_orient_matrix_UB_32        -0.0337989000
_diffrn_orient_matrix_UB_33        -0.1271120000
_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           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  2970
_reflns_number_total               3122
_reflns_odcompleteness_completeness  98.90
_reflns_odcompleteness_iscentric   1
_reflns_odcompleteness_theta       74.33
_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 1.171.40.36a (Rigaku OD, 2018)'
_computing_data_collection         'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_data_reduction          'CrysAlisPro 1.171.40.36a (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           0.462
_refine_diff_density_min           -0.711
_refine_diff_density_rms           0.066
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.061
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       185
_refine_ls_number_reflns           3122
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0295
_refine_ls_R_factor_gt             0.0280
_refine_ls_restrained_S_all        1.061
_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)+(0.0395P)²+1.0628P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0726
_refine_ls_wR_factor_ref           0.0739
_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 Ternary CH refined with riding coordinates:
 C5(H5), C12(H12), C13(H13)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C14(H14)
2.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C)
;
_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
 Br1 Br 1.01585(3) 0.43908(2) 0.69230(3) 0.03822(9) Uani 1 1 d . . . . .
 Br2 Br 0.84879(4) 0.14719(2) 0.52837(3) 0.04960(11) Uani 1 1 d . . . . .
 O1 O 0.6201(2) 0.46860(7) 0.67849(18) 0.0324(3) Uani 1 1 d . . . . .
 O2 O 0.6849(2) 0.41130(7) 0.89357(17) 0.0304(3) Uani 1 1 d . . . . .
 O3 O 0.52197(19) 0.20829(7) 0.61560(16) 0.0283(3) Uani 1 1 d . . . . .
 O4 O 0.66993(19) 0.18518(7) 0.84658(16) 0.0281(3) Uani 1 1 d . . . . .
 C1 C 0.8221(3) 0.38311(10) 0.6803(2) 0.0266(4) Uani 1 1 d . . . . .
 C2 C 0.6707(3) 0.40903(10) 0.7426(2) 0.0265(4) Uani 1 1 d . . . . .
 C3 C 0.4565(3) 0.48816(13) 0.6928(3) 0.0434(6) Uani 1 1 d . . . . .
 H3A H 0.376301 0.462162 0.630166 0.065 Uiso 1 1 calc GR . . . .
 H3B H 0.440705 0.533127 0.666440 0.065 Uiso 1 1 calc GR . . . .
 H3C H 0.442053 0.482389 0.791638 0.065 Uiso 1 1 calc GR . . . .
 C4 C 0.7931(4) 0.45968(13) 0.9690(3) 0.0426(6) Uani 1 1 d . . . . .
 H4A H 0.780643 0.499492 0.914614 0.064 Uiso 1 1 calc GR . . . .
 H4B H 0.906478 0.445066 0.980054 0.064 Uiso 1 1 calc GR . . . .
 H4C H 0.764783 0.466949 1.063009 0.064 Uiso 1 1 calc GR . . . .
 C5 C 0.5641(3) 0.34767(10) 0.6876(2) 0.0253(4) Uani 1 1 d . . . . .
 H5 H 0.447954 0.348673 0.702096 0.030 Uiso 1 1 calc R . . . .
 C6 C 0.5886(3) 0.34546(10) 0.5315(2) 0.0304(4) Uani 1 1 d . . . . .
 H6 H 0.510945 0.331318 0.452602 0.036 Uiso 1 1 calc R . . . .
 C7 C 0.7409(3) 0.36733(11) 0.5270(2) 0.0310(4) Uani 1 1 d . . . . .
 H7 H 0.788523 0.372034 0.444352 0.037 Uiso 1 1 calc R . . . .
 C8 C 0.8171(3) 0.21721(11) 0.6506(2) 0.0302(4) Uani 1 1 d . . . . .
 C9 C 0.6625(3) 0.22378(10) 0.7195(2) 0.0247(4) Uani 1 1 d . . . . .
 C10 C 0.3660(3) 0.21431(12) 0.6649(3) 0.0356(5) Uani 1 1 d . . . . .
 H10A H 0.302222 0.248865 0.613037 0.053 Uiso 1 1 calc GR . . . .
 H10B H 0.386106 0.223844 0.766905 0.053 Uiso 1 1 calc GR . . . .
 H10C H 0.305232 0.174256 0.647767 0.053 Uiso 1 1 calc GR . . . .
 C11 C 0.6676(3) 0.11606(11) 0.8255(3) 0.0373(5) Uani 1 1 d . . . . .
 H11A H 0.584332 0.105114 0.743006 0.056 Uiso 1 1 calc GR . . . .
 H11B H 0.642105 0.094960 0.910354 0.056 Uiso 1 1 calc GR . . . .
 H11C H 0.774855 0.101872 0.808889 0.056 Uiso 1 1 calc GR . . . .
 C12 C 0.6763(2) 0.29474(9) 0.7761(2) 0.0233(4) Uani 1 1 d . . . . .
 H12 H 0.660623 0.295654 0.877480 0.028 Uiso 1 1 calc R . . . .
 C13 C 0.8570(2) 0.31797(10) 0.7664(2) 0.0263(4) Uani 1 1 d . . . . .
 H13 H 0.925694 0.324428 0.862394 0.032 Uiso 1 1 calc R . . . .
 C14 C 0.9238(3) 0.26566(11) 0.6823(3) 0.0323(5) Uani 1 1 d . . . . .
 H14 H 1.028193 0.267009 0.655248 0.039 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
 Br1 C1 1.942(2) . ?
 Br2 C8 1.885(2) . ?
 O1 C2 1.394(3) . ?
 O1 C3 1.422(3) . ?
 O2 C2 1.398(3) . ?
 O2 C4 1.430(3) . ?
 O3 C9 1.402(2) . ?
 O3 C10 1.433(3) . ?
 O4 C9 1.423(2) . ?
 O4 C11 1.435(3) . ?
 C1 C2 1.550(3) . ?
 C1 C7 1.506(3) . ?
 C1 C13 1.563(3) . ?
 C2 C5 1.567(3) . ?
 C3 H3A 0.9600 . ?
 C3 H3B 0.9600 . ?
 C3 H3C 0.9600 . ?
 C4 H4A 0.9600 . ?
 C4 H4B 0.9600 . ?
 C4 H4C 0.9600 . ?
 C5 H5 0.9800 . ?
 C5 C6 1.511(3) . ?
 C5 C12 1.562(3) . ?
 C6 H6 0.9300 . ?
 C6 C7 1.328(3) . ?
 C7 H7 0.9300 . ?
 C8 C9 1.520(3) . ?
 C8 C14 1.321(3) . ?
 C9 C12 1.550(3) . ?
 C10 H10A 0.9600 . ?
 C10 H10B 0.9600 . ?
 C10 H10C 0.9600 . ?
 C11 H11A 0.9600 . ?
 C11 H11B 0.9600 . ?
 C11 H11C 0.9600 . ?
 C12 H12 0.9800 . ?
 C12 C13 1.567(3) . ?
 C13 H13 0.9800 . ?
 C13 C14 1.492(3) . ?
 C14 H14 0.9300 . ?

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
 C2 O1 C3 114.75(18) . . ?
 C2 O2 C4 117.09(18) . . ?
 C9 O3 C10 114.83(16) . . ?
 C9 O4 C11 116.10(16) . . ?
 C2 C1 Br1 117.92(14) . . ?
 C2 C1 C13 100.68(16) . . ?
 C7 C1 Br1 113.48(15) . . ?
 C7 C1 C2 100.83(17) . . ?
 C7 C1 C13 108.41(17) . . ?
 C13 C1 Br1 113.98(14) . . ?
 O1 C2 O2 111.78(17) . . ?
 O1 C2 C1 109.55(17) . . ?
 O1 C2 C5 117.49(18) . . ?
 O2 C2 C1 117.60(18) . . ?
 O2 C2 C5 107.50(16) . . ?
 C1 C2 C5 91.81(16) . . ?
 O1 C3 H3A 109.5 . . ?
 O1 C3 H3B 109.5 . . ?
 O1 C3 H3C 109.5 . . ?
 H3A C3 H3B 109.5 . . ?
 H3A C3 H3C 109.5 . . ?
 H3B C3 H3C 109.5 . . ?
 O2 C4 H4A 109.5 . . ?
 O2 C4 H4B 109.5 . . ?
 O2 C4 H4C 109.5 . . ?
 H4A C4 H4B 109.5 . . ?
 H4A C4 H4C 109.5 . . ?
 H4B C4 H4C 109.5 . . ?
 C2 C5 H5 115.5 . . ?
 C6 C5 C2 100.45(17) . . ?
 C6 C5 H5 115.5 . . ?
 C6 C5 C12 109.06(17) . . ?
 C12 C5 C2 98.54(16) . . ?
 C12 C5 H5 115.5 . . ?
 C5 C6 H6 126.1 . . ?
 C7 C6 C5 107.78(19) . . ?
 C7 C6 H6 126.1 . . ?
 C1 C7 H7 126.3 . . ?
 C6 C7 C1 107.35(19) . . ?
 C6 C7 H7 126.3 . . ?
 C9 C8 Br2 122.56(16) . . ?
 C14 C8 Br2 123.82(17) . . ?
 C14 C8 C9 113.61(19) . . ?
 O3 C9 O4 111.20(16) . . ?
 O3 C9 C8 108.86(17) . . ?
 O3 C9 C12 116.87(16) . . ?
 O4 C9 C8 112.91(17) . . ?
 O4 C9 C12 104.45(15) . . ?
 C8 C9 C12 102.33(16) . . ?
 O3 C10 H10A 109.5 . . ?
 O3 C10 H10B 109.5 . . ?
 O3 C10 H10C 109.5 . . ?
 H10A C10 H10B 109.5 . . ?
 H10A C10 H10C 109.5 . . ?
 H10B C10 H10C 109.5 . . ?
 O4 C11 H11A 109.5 . . ?
 O4 C11 H11B 109.5 . . ?
 O4 C11 H11C 109.5 . . ?
 H11A C11 H11B 109.5 . . ?
 H11A C11 H11C 109.5 . . ?
 H11B C11 H11C 109.5 . . ?
 C5 C12 H12 109.6 . . ?
 C5 C12 C13 103.01(16) . . ?
 C9 C12 C5 118.36(16) . . ?
 C9 C12 H12 109.6 . . ?
 C9 C12 C13 106.22(16) . . ?
 C13 C12 H12 109.6 . . ?
 C1 C13 C12 101.77(15) . . ?
 C1 C13 H13 112.3 . . ?
 C12 C13 H13 112.3 . . ?
 C14 C13 C1 113.33(18) . . ?
 C14 C13 C12 104.22(17) . . ?
 C14 C13 H13 112.3 . . ?
 C8 C14 C13 112.00(19) . . ?
 C8 C14 H14 124.0 . . ?
 C13 C14 H14 124.0 . . ?


_ins_header
;
TITL JM-CAT-009--HOMO-DAscaled in P2(1)/n 
REM P2(1)/n (#14 in standard setting)
CELL 1.54184   8.152100  20.565035   9.360178  90.0000 100.2068  90.0000
ZERR    4.00   0.000124   0.000269   0.000136   0.0000   0.0015   0.0000
LATT  1
SYMM -x+1/2, y+1/2,-z+1/2 
SFAC C H O Br
UNIT 56.00 72.00 16.00 8.00
TREF
HKLF 4
END
;
_olex2_date_sample_data_collection  2019-05-13
_olex2_date_sample_submission      2019-05-13
_olex2_exptl_crystal_mounting_method 
 'The crystal was mounted on a MITIGEN holder with oil'
_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  1.470
_oxdiff_exptl_absorpt_empirical_full_min  0.713
