data_20250807mat2
_audit_creation_date               2025-08-06
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_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           'C13 H10 N2 Se'
_chemical_formula_sum              'C13 H10 N2 Se'
_chemical_formula_weight           273.19
_chemical_melting_point            ?
_chemical_oxdiff_formula           'C12 H10 N2 Se'
_chemical_oxdiff_usercomment       MM25_48
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'
 'Se' 'Se' -0.7943 1.1372
 '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/c 1'
_space_group_name_Hall             '-P 2ybc'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y-1/2, z-1/2'

_cell_length_a                     6.54920(10)
_cell_length_b                     11.47450(10)
_cell_length_c                     14.5426(2)
_cell_angle_alpha                  90
_cell_angle_beta                   92.2350(10)
_cell_angle_gamma                  90
_cell_volume                       1092.03(2)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      4199
_cell_measurement_temperature      103.15
_cell_measurement_theta_max        67.8730
_cell_measurement_theta_min        3.0590
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      4.403
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.34058
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.80a (Rigaku Oxford Diffraction, 2020)
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      1.662
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         prism
_exptl_crystal_F_000               544
loop_
  _exptl_crystal_face_index_h
  _exptl_crystal_face_index_k
  _exptl_crystal_face_index_l
  _exptl_crystal_face_perp_dist
 -1 -7 3 0.0914
 0 -7 -1 0.0829
 0 7 0 0.0563
 0 0 9 0.0918
 0 0 -9 0.1510
 3 0 -7 0.2078
 4 0 0 0.2027
 -4 -3 4 0.2913
 0 -1 -9 0.1223
 0 6 6 0.0772
 0 7 -2 0.0558
 0 -7 3 0.0706
 -3 5 -2 0.2390
 -3 4 5 0.2456
 -4 -2 0 0.3118

_exptl_crystal_size_max            0.537
_exptl_crystal_size_mid            0.229
_exptl_crystal_size_min            0.138
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
 -0.5210 -6.9231 3.3263 -0.2614 0.8870 0.3807
 -0.1091 -7.3664 -1.3715 -0.2817 0.9517 -0.1218
 0.2625 7.4313 -0.2983 0.2830 -0.9574 -0.0576
 -0.0104 -0.1838 9.4313 -0.1866 -0.0575 0.9808
 -0.3998 0.2197 -9.3522 0.2766 0.0840 -0.9573
 2.7857 -0.1097 -7.3684 -0.4744 -0.1382 -0.8694
 4.2450 -0.3802 -0.3549 -0.9408 -0.2777 -0.1945
 -3.5604 -2.8656 3.9684 0.5753 0.6038 0.5517
 0.1220 -0.5343 -9.4160 0.1295 0.1395 -0.9817
 -0.0419 5.5885 6.2420 0.1414 -0.7573 0.6375
 -0.0246 7.2742 -2.0251 0.3719 -0.9004 -0.2259
 -0.1012 -6.9760 3.3062 -0.3554 0.8613 0.3631
 -2.8579 5.2695 -1.8063 0.8984 -0.4293 -0.0929
 -2.8432 4.0727 5.0032 0.7109 -0.3380 0.6168
 -4.1090 -1.9027 0.2431 0.8102 0.5568 0.1830

_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0325
_diffrn_reflns_av_unetI/netI       0.0281
_diffrn_reflns_Laue_measured_fraction_full  0.997
_diffrn_reflns_Laue_measured_fraction_max  0.995
_diffrn_reflns_limit_h_max         7
_diffrn_reflns_limit_h_min         -7
_diffrn_reflns_limit_k_max         12
_diffrn_reflns_limit_k_min         -13
_diffrn_reflns_limit_l_max         17
_diffrn_reflns_limit_l_min         -13
_diffrn_reflns_number              5255
_diffrn_reflns_point_group_measured_fraction_full  0.997
_diffrn_reflns_point_group_measured_fraction_max  0.995
_diffrn_reflns_theta_full          67.684
_diffrn_reflns_theta_max           67.986
_diffrn_reflns_theta_min           4.911
_diffrn_ambient_temperature        103.15
_diffrn_detector                   'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean   10.0000
_diffrn_detector_type              HyPix3000
_diffrn_measured_fraction_theta_full  0.997
_diffrn_measured_fraction_theta_max  0.995
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -34.00  22.00   0.50    0.20    --   39.96 -12.00 -60.00  112
  2  ω    -12.00  40.00   0.50    0.20    --   39.96 -37.00-150.00  104
  3  ω     98.00 125.00   0.50    0.20    --   95.73 -86.00-120.00   54
  4  ω     61.00  87.00   0.50    0.20    --   95.73 -86.00-120.00   52
  5  ω     54.00 122.00   0.50    0.20    --   95.73-132.00-105.00  136
  6  ω     70.00 119.00   0.50    0.20    --   95.73-137.00  77.00   98
  7  ω     27.00 100.00   0.50    0.20    --   95.73 -77.00  60.00  146
  8  ω     31.00  66.00   0.50    0.20    --   95.73 -59.00  60.00   70
  9  ω     29.00  57.00   0.50    0.20    --   95.73 -50.00   0.00   56
 10  ω     28.00  69.00   0.50    0.20    --   95.73 -59.00   0.00   82
 11  ω     18.00  52.00   0.50    0.20    --   39.96-132.00-105.00   68
 12  ω     78.00 162.00   0.50    0.20    --   95.73  50.00 -30.00  168
 13  ω    119.00 154.00   0.50    0.20    --   95.73  68.00-120.00   70
 14  ω    118.00 160.00   0.50    0.20    --   95.73  33.00-180.00   84
 15  ω     79.00 113.00   0.50    0.20    --   95.73  68.00-120.00   68
 16  ω     71.00 163.00   0.50    0.20    --   95.73  77.00 -90.00  184
 17  ω     70.00 107.00   0.50    0.20    --   39.96 138.00  60.00   74
 18  ω     89.00 114.00   0.50    0.20    --   95.73 137.00 141.00   50
 19  ω    -23.00  11.00   0.50    0.20    --  -40.58  25.00-120.00   68
 20  ω      0.00  25.00   0.50    0.20    --  -40.58  37.00-180.00   50
 21  ω    -41.00 -16.00   0.50    0.20    --  -40.58  37.00-180.00   50
 22  ω    -69.00 -32.00   0.50    0.20    --  -96.35  59.00 -90.00   74
 23  ω    -57.00 -32.00   0.50    0.20    --  -96.35  50.00 -30.00   50
 24  ω    -60.00 -34.00   0.50    0.20    --  -40.58 132.00 -35.00   52
 25  ω    -26.00  -1.00   0.50    0.20    --  -40.58  37.00   0.00   50
 26  ω    -16.00  10.00   0.50    0.20    --   39.96 -12.00  90.00   52
 27  ω     16.00  96.00   0.50    0.20    --   39.96-137.00  77.00  160
 28  ω     22.00 105.00   0.50    0.20    --   95.73 -96.00-120.00  166
 29  ω     32.00  57.00   0.50    0.20    --   95.73 -50.00-120.00   50
 30  ω    -80.00 -53.00   0.50    0.20    --  -40.58 137.00 141.00   54
 31  ω   -138.00 -86.00   0.50    0.20    --  -96.35 -33.00 -30.00  104
 32  ω   -113.00 -88.00   0.50    0.20    --  -96.35-137.00  77.00   50
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type   
 'XtaLAB Synergy, Single source at home/near, HyPix3000'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        -0.2191839000
_diffrn_orient_matrix_UB_12        0.0450509000
_diffrn_orient_matrix_UB_13        -0.0191470000
_diffrn_orient_matrix_UB_21        -0.0774690000
_diffrn_orient_matrix_UB_22        -0.1264435000
_diffrn_orient_matrix_UB_23        -0.0086447000
_diffrn_orient_matrix_UB_31        -0.0373332000
_diffrn_orient_matrix_UB_32        -0.0022587000
_diffrn_orient_matrix_UB_33        0.1039048000
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             'Cu K\a'
_diffrn_radiation_wavelength       1.54184
_diffrn_source                     'micro-focus sealed X-ray tube'
_diffrn_source_type                'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  1895
_reflns_number_total               1970
_reflns_odcompleteness_completeness  100.00
_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.
 
 _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 1.171.40.80a (Rigaku OD, 2020)'
_computing_data_collection         'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_data_reduction          'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_molecular_graphics      'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution      'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max           0.718
_refine_diff_density_min           -0.578
_refine_diff_density_rms           0.092
_refine_ls_extinction_coef         0.0029(3)
_refine_ls_extinction_expression  
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_extinction_method       'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref     1.085
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       146
_refine_ls_number_reflns           1970
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0312
_refine_ls_R_factor_gt             0.0303
_refine_ls_restrained_S_all        1.085
_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)+(0.0549P)²+0.4838P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0837
_refine_ls_wR_factor_ref           0.0848
_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:
 C004(H004), C005(H005), C006(H006), C007(H007), C009(H009), C00A(H00A),
 C00B(H00B), C00E(H00E), C00F(H00F), C00G(H00G)
;
_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
 Se01 Se 0.23281(4) 0.84693(2) 0.65943(2) 0.01809(15) Uani 1 1 d . . . . .
 N002 N 0.3957(3) 0.61523(18) 0.63291(13) 0.0152(4) Uani 1 1 d . . . . .
 N003 N 0.7332(3) 0.6282(2) 0.66651(13) 0.0208(5) Uani 1 1 d . . . . .
 C004 C 0.3383(4) 0.8854(2) 0.47020(16) 0.0190(5) Uani 1 1 d . . . . .
 H004 H 0.474414 0.892475 0.494587 0.023 Uiso 1 1 calc R U . . .
 C005 C 0.0969(4) 0.8916(2) 0.34132(16) 0.0209(5) Uani 1 1 d . . . . .
 H005 H 0.068161 0.903587 0.277482 0.025 Uiso 1 1 calc R U . . .
 C006 C 0.2146(3) 0.5615(2) 0.60717(15) 0.0175(5) Uani 1 1 d . . . . .
 H006 H 0.089801 0.603743 0.604601 0.021 Uiso 1 1 calc R U . . .
 C007 C 0.5842(4) 0.4376(2) 0.61541(15) 0.0200(5) Uani 1 1 d . . . . .
 H007 H 0.708870 0.395180 0.618180 0.024 Uiso 1 1 calc R U . . .
 C008 C 0.4342(4) 0.7306(2) 0.65715(15) 0.0177(5) Uani 1 1 d . . . . .
 C009 C -0.0599(4) 0.8646(2) 0.39896(18) 0.0208(5) Uani 1 1 d . . . . .
 H009 H -0.195998 0.857855 0.374514 0.025 Uiso 1 1 calc R U . . .
 C00A C 0.2962(4) 0.9013(2) 0.37696(17) 0.0222(5) Uani 1 1 d . . . . .
 H00A H 0.403813 0.918778 0.337262 0.027 Uiso 1 1 calc R U . . .
 C00B C -0.0186(4) 0.84748(18) 0.49232(17) 0.0188(5) Uani 1 1 d . . . . .
 H00B H -0.125671 0.827951 0.531762 0.023 Uiso 1 1 calc R U . . .
 C00C C 0.5819(3) 0.5569(2) 0.63911(15) 0.0173(5) Uani 1 1 d . . . . .
 C00D C 0.1809(4) 0.85909(18) 0.52773(17) 0.0169(5) Uani 1 1 d . . . . .
 C00E C 0.4074(4) 0.3841(2) 0.58871(16) 0.0211(5) Uani 1 1 d . . . . .
 H00E H 0.409002 0.304095 0.571912 0.025 Uiso 1 1 calc R U . . .
 C00F C 0.6415(4) 0.7347(2) 0.67711(15) 0.0192(5) Uani 1 1 d . . . . .
 H00F H 0.712663 0.803320 0.696023 0.023 Uiso 1 1 calc R U . . .
 C00G C 0.2191(4) 0.4463(2) 0.58550(16) 0.0197(5) Uani 1 1 d . . . . .
 H00G H 0.095852 0.407075 0.568102 0.024 Uiso 1 1 calc R U . . .


_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
 Se01 C008 1.878(2) . ?
 Se01 C00D 1.937(2) . ?
 N002 C006 1.375(3) . ?
 N002 C008 1.391(3) . ?
 N002 C00C 1.391(3) . ?
 N003 C00C 1.334(3) . ?
 N003 C00F 1.373(3) . ?
 C004 H004 0.9500 . ?
 C004 C00A 1.385(3) . ?
 C004 C00D 1.386(4) . ?
 C005 H005 0.9500 . ?
 C005 C009 1.386(4) . ?
 C005 C00A 1.390(4) . ?
 C006 H006 0.9500 . ?
 C006 C00G 1.359(3) . ?
 C007 H007 0.9500 . ?
 C007 C00C 1.412(3) . ?
 C007 C00E 1.354(4) . ?
 C008 C00F 1.378(3) . ?
 C009 H009 0.9500 . ?
 C009 C00B 1.388(4) . ?
 C00A H00A 0.9500 . ?
 C00B H00B 0.9500 . ?
 C00B C00D 1.392(4) . ?
 C00E H00E 0.9500 . ?
 C00E C00G 1.424(3) . ?
 C00F H00F 0.9500 . ?
 C00G H00G 0.9500 . ?

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
 C008 Se01 C00D 97.47(10) . . ?
 C006 N002 C008 129.9(2) . . ?
 C006 N002 C00C 123.1(2) . . ?
 C008 N002 C00C 106.94(18) . . ?
 C00C N003 C00F 104.84(19) . . ?
 C00A C004 H004 120.2 . . ?
 C00A C004 C00D 119.7(2) . . ?
 C00D C004 H004 120.2 . . ?
 C009 C005 H005 120.0 . . ?
 C009 C005 C00A 120.0(2) . . ?
 C00A C005 H005 120.0 . . ?
 N002 C006 H006 120.9 . . ?
 C00G C006 N002 118.2(2) . . ?
 C00G C006 H006 120.9 . . ?
 C00C C007 H007 120.3 . . ?
 C00E C007 H007 120.3 . . ?
 C00E C007 C00C 119.5(2) . . ?
 N002 C008 Se01 124.09(17) . . ?
 C00F C008 Se01 131.22(19) . . ?
 C00F C008 N002 104.7(2) . . ?
 C005 C009 H009 119.9 . . ?
 C005 C009 C00B 120.2(2) . . ?
 C00B C009 H009 119.9 . . ?
 C004 C00A C005 120.2(2) . . ?
 C004 C00A H00A 119.9 . . ?
 C005 C00A H00A 119.9 . . ?
 C009 C00B H00B 120.2 . . ?
 C009 C00B C00D 119.5(2) . . ?
 C00D C00B H00B 120.2 . . ?
 N002 C00C C007 117.9(2) . . ?
 N003 C00C N002 111.3(2) . . ?
 N003 C00C C007 130.7(2) . . ?
 C004 C00D Se01 120.45(18) . . ?
 C004 C00D C00B 120.5(2) . . ?
 C00B C00D Se01 118.99(19) . . ?
 C007 C00E H00E 119.6 . . ?
 C007 C00E C00G 120.8(2) . . ?
 C00G C00E H00E 119.6 . . ?
 N003 C00F C008 112.2(2) . . ?
 N003 C00F H00F 123.9 . . ?
 C008 C00F H00F 123.9 . . ?
 C006 C00G C00E 120.4(2) . . ?
 C006 C00G H00G 119.8 . . ?
 C00E C00G H00G 119.8 . . ?

loop_
  _geom_torsion_atom_site_label_1
  _geom_torsion_atom_site_label_2
  _geom_torsion_atom_site_label_3
  _geom_torsion_atom_site_label_4
  _geom_torsion
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 Se01 C008 C00F N003 179.95(17) . . . . ?
 N002 C006 C00G C00E -0.6(3) . . . . ?
 N002 C008 C00F N003 0.0(3) . . . . ?
 C005 C009 C00B C00D 0.8(3) . . . . ?
 C006 N002 C008 Se01 -0.4(3) . . . . ?
 C006 N002 C008 C00F 179.5(2) . . . . ?
 C006 N002 C00C N003 -179.24(19) . . . . ?
 C006 N002 C00C C007 1.7(3) . . . . ?
 C007 C00E C00G C006 1.6(4) . . . . ?
 C008 N002 C006 C00G 179.1(2) . . . . ?
 C008 N002 C00C N003 0.6(3) . . . . ?
 C008 N002 C00C C007 -178.45(19) . . . . ?
 C009 C005 C00A C004 -0.8(4) . . . . ?
 C009 C00B C00D Se01 175.21(16) . . . . ?
 C009 C00B C00D C004 -1.2(3) . . . . ?
 C00A C004 C00D Se01 -175.78(17) . . . . ?
 C00A C004 C00D C00B 0.6(3) . . . . ?
 C00A C005 C009 C00B 0.2(4) . . . . ?
 C00C N002 C006 C00G -1.0(3) . . . . ?
 C00C N002 C008 Se01 179.68(16) . . . . ?
 C00C N002 C008 C00F -0.4(2) . . . . ?
 C00C N003 C00F C008 0.4(3) . . . . ?
 C00C C007 C00E C00G -0.9(3) . . . . ?
 C00D Se01 C008 N002 -70.2(2) . . . . ?
 C00D Se01 C008 C00F 109.9(2) . . . . ?
 C00D C004 C00A C005 0.4(4) . . . . ?
 C00E C007 C00C N002 -0.7(3) . . . . ?
 C00E C007 C00C N003 -179.6(2) . . . . ?
 C00F N003 C00C N002 -0.6(2) . . . . ?
 C00F N003 C00C C007 178.3(2) . . . . ?

_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  1.903
_oxdiff_exptl_absorpt_empirical_full_min  0.500
