data_20210208mat1_twin1_hklf4
_audit_creation_date               2021-02-09
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_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 H21 N5 Se'
_chemical_formula_sum              'C28 H21 N5 Se'
_chemical_formula_weight           506.46
_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'
 '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        'triclinic'
_space_group_IT_number             2
_space_group_name_H-M_alt          'P -1'
_space_group_name_Hall             '-P 1'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, -z'

_cell_length_a                     9.1538(2)
_cell_length_b                     10.0410(3)
_cell_length_c                     13.2207(6)
_cell_angle_alpha                  105.832(3)
_cell_angle_beta                   92.900(3)
_cell_angle_gamma                  100.780(2)
_cell_volume                       1141.77(7)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      8990
_cell_measurement_temperature      103.15
_cell_measurement_theta_max        68.1530
_cell_measurement_theta_min        3.4760
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      2.434
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.83298
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
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      1.473
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         plate
_exptl_crystal_F_000               516
loop_
  _exptl_crystal_face_index_h
  _exptl_crystal_face_index_k
  _exptl_crystal_face_index_l
  _exptl_crystal_face_perp_dist
 4 -5 1 0.1161
 0 1 -8 0.0225
 0 0 8 0.0356
 3 -6 1 0.0967
 -6 1 1 0.0690
 4 4 -2 0.0582

_exptl_crystal_size_max            0.296
_exptl_crystal_size_mid            0.195
_exptl_crystal_size_min            0.064
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
 4.3491 -5.2354 0.8166 0.0221 -0.0078 0.9997
 -0.4331 0.5061 -8.2984 -0.9023 0.4309 -0.0089
 0.2046 -0.2309 8.2581 0.9015 -0.4307 -0.0437
 3.1535 -6.0480 1.1687 0.1144 0.2339 0.9655
 -5.8964 0.5071 1.1773 0.3232 0.6805 -0.6576
 3.7805 4.1642 -2.1524 -0.4304 -0.9009 -0.0554

_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0570
_diffrn_reflns_av_unetI/netI       0.0219
_diffrn_reflns_Laue_measured_fraction_full  0.997
_diffrn_reflns_Laue_measured_fraction_max  0.989
_diffrn_reflns_limit_h_max         11
_diffrn_reflns_limit_h_min         -11
_diffrn_reflns_limit_k_max         12
_diffrn_reflns_limit_k_min         -12
_diffrn_reflns_limit_l_max         15
_diffrn_reflns_limit_l_min         -15
_diffrn_reflns_number              9609
_diffrn_reflns_point_group_measured_fraction_full  0.997
_diffrn_reflns_point_group_measured_fraction_max  0.989
_diffrn_reflns_theta_full          67.684
_diffrn_reflns_theta_max           68.394
_diffrn_reflns_theta_min           3.495
_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  0.989
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω     73.00  99.00   0.50    0.20    --   40.40  63.00-180.00   52
  2  ω     15.00 108.00   0.50    0.20    --   40.40  77.00-150.00  186
  3  ω     19.00  47.00   0.50    0.20    --   40.40  63.00-180.00   56
  4  ω    -25.00   3.00   0.50    0.20    --   40.40 -63.00  90.00   56
  5  ω      8.00  41.00   0.50    0.20    --   40.40 -63.00  90.00   66
  6  ω    -25.00  17.00   0.50    0.20    --   40.40 -12.00  90.00   84
  7  ω    -35.00  20.00   0.50    0.20    --   40.40 -12.00 150.00  110
  8  ω     64.00 108.00   0.50    0.20    --   40.40 138.00  60.00   88
  9  ω     83.00 108.00   0.50    0.20    --   40.40 138.00  30.00   50
 10  ω     76.00 104.00   0.50    0.20    --   40.40 138.00-120.00   56
 11  ω     59.00  91.00   0.50    0.20    --   40.40 148.00 178.00   64
 12  ω     85.00 110.00   0.50    0.50    --   96.04 148.00 178.00   50
 13  ω     75.00 103.00   0.50    0.50    --   96.04 117.00  90.00   56
 14  ω    100.00 152.00   0.50    0.50    --   96.04  96.00  90.00  104
 15  ω    138.00 163.00   0.50    0.50    --   96.04 117.00  90.00   50
 16  ω    105.00 159.00   0.50    0.50    --   96.04 123.00  14.00  108
 17  ω     75.00 163.00   0.50    0.50    --   96.04 117.00-120.00  176
 18  ω     83.00 163.00   0.50    0.50    --   96.04  59.00-180.00  160
 19  ω     74.00 131.00   0.50    0.50    --   96.04  59.00 -30.00  114
 20  ω    134.00 159.00   0.50    0.50    --   96.04  59.00 -30.00   50
 21  ω    129.00 154.00   0.50    0.50    --   96.04  50.00   0.00   50
 22  ω    111.00 161.00   0.50    0.50    --   96.04  25.00  60.00  100
 23  ω     81.00 107.00   0.50    0.50    --   96.04  50.00   0.00   52
 24  ω     88.00 162.00   0.50    0.50    --   96.04  33.00 -60.00  148
 25  ω     83.00 159.00   0.50    0.50    --   96.04  33.00-120.00  152
 26  ω     36.00 106.00   0.50    0.50    --   96.04 -77.00 -90.00  140
 27  ω     36.00  83.00   0.50    0.50    --   96.04 -68.00 -30.00   94
 28  ω     29.00  54.00   0.50    0.50    --   96.04 -50.00  60.00   50
 29  ω     32.00  82.00   0.50    0.50    --   96.04 -68.00 120.00  100
 30  ω     43.00  69.00   0.50    0.50    --   96.04 -59.00 150.00   52
 31  ω     55.00  81.00   0.50    0.20    --   40.40-148.00 130.00   52
 32  ω     16.00  79.00   0.50    0.20    --   40.40-104.00   0.00  126
 33  ω     11.00  36.00   0.50    0.20    --   40.40-123.00 -65.00   50
 34  ω    -20.00   6.00   0.50    0.20    --   40.40 -91.00-180.00   52
 35  ω     15.00  72.00   0.50    0.20    --   40.40 -91.00-180.00  114
 36  ω     42.00  68.00   0.50    0.20    --   40.40-123.00 -65.00   52
 37  ω     77.00 126.00   0.50    0.50    --   96.04 -86.00  90.00   98
 38  ω     57.00  82.00   0.50    0.50    --   96.04-148.00 130.00   50
 39  ω     83.00 130.00   0.50    0.50    --   96.04-144.00  90.00   94
 40  ω     26.00  64.00   0.50    0.50    --   96.04 -86.00  90.00   76
 41  ω     29.00  54.00   0.50    0.50    --   96.04-117.00 -60.00   50
 42  ω     71.00  96.00   0.50    0.50    --   96.04-123.00 -65.00   50
 43  ω     79.00 104.00   0.50    0.50    --   96.04-117.00 -60.00   50
 44  ω     74.00  99.00   0.50    0.50    --   96.04 -86.00 -90.00   50
 45  ω     30.00  55.00   0.50    0.50    --   96.04 -86.00 -90.00   50
 46  ω    -35.00  13.00   0.50    0.20    --  -40.71  37.00  60.00   96
 47  ω      9.00  34.00   0.50    0.20    --  -40.71  12.00 120.00   50
 48  ω      5.00  30.00   0.50    0.20    --  -40.71  12.00  60.00   50
 49  ω    -29.00   2.00   0.50    0.20    --  -40.71  25.00  30.00   62
 50  ω      2.00  35.00   0.50    0.20    --  -40.71  12.00 -30.00   66
 51  ω    -40.00 -15.00   0.50    0.20    --  -40.71 123.00  14.00   50
 52  ω    -75.00 -50.00   0.50    0.20    --  -40.71 123.00  14.00   50
 53  ω   -122.00 -83.00   0.50    0.50    --  -96.35 144.00  30.00   78
 54  ω   -105.00 -80.00   0.50    0.50    --  -96.35 148.00 178.00   50
 55  ω    -85.00 -60.00   0.50    0.20    --  -40.71 148.00 178.00   50
 56  ω    -58.00 -29.00   0.50    0.50    --  -96.35 144.00  30.00   58
 57  ω   -105.00 -72.00   0.50    0.50    --  -96.35 123.00  14.00   66
 58  ω   -109.00 -33.00   0.50    0.50    --  -96.35 117.00-180.00  152
 59  ω    -56.00 -30.00   0.50    0.50    --  -96.35  50.00 -30.00   52
 60  ω    -57.00 -32.00   0.50    0.50    --  -96.35  50.00  30.00   50
 61  ω    -58.00 -30.00   0.50    0.50    --  -96.35  59.00  60.00   56
 62  ω    -56.00 -31.00   0.50    0.50    --  -96.35  50.00-120.00   50
 63  ω    -68.00 -42.00   0.50    0.50    --  -96.35  59.00-120.00   52
 64  ω    -57.00 -30.00   0.50    0.50    --  -96.35  50.00-150.00   54
 65  ω    -57.00 -31.00   0.50    0.50    --  -96.35  50.00-180.00   52
 66  ω   -163.00-137.00   0.50    0.50    --  -96.35 -59.00   0.00   52
 67  ω   -157.00-127.00   0.50    0.50    --  -96.35 -33.00   0.00   60
 68  ω   -123.00 -90.00   0.50    0.50    --  -96.35 -33.00   0.00   66
 69  ω   -122.00 -77.00   0.50    0.50    --  -96.35 -59.00   0.00   90
 70  ω    -51.00 -26.00   0.50    0.20    --  -40.71 -25.00  60.00   50
 71  ω    -96.00 -71.00   0.50    0.20    --  -40.71 -25.00  60.00   50
 72  ω   -155.00-110.00   0.50    0.50    --  -96.35-123.00 -65.00   90
 73  ω    -81.00 -56.00   0.50    0.20    --  -40.71-148.00 130.00   50
 74  ω   -109.00 -84.00   0.50    0.50    --  -96.35-148.00 130.00   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        -0.0342771000
_diffrn_orient_matrix_UB_12        -0.0156110000
_diffrn_orient_matrix_UB_13        0.1095730000
_diffrn_orient_matrix_UB_21        -0.1361178000
_diffrn_orient_matrix_UB_22        -0.1197134000
_diffrn_orient_matrix_UB_23        -0.0521265000
_diffrn_orient_matrix_UB_31        0.0999336000
_diffrn_orient_matrix_UB_32        -0.1096284000
_diffrn_orient_matrix_UB_33        -0.0108281000
_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                  9136
_reflns_number_total               9609
_reflns_special_details
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection         'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction          'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_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  (Sheldrick, 2015)'
_refine_diff_density_max           0.898
_refine_diff_density_min           -0.664
_refine_diff_density_rms           0.073
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.084
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       308
_refine_ls_number_reflns           9609
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0472
_refine_ls_R_factor_gt             0.0459
_refine_ls_restrained_S_all        1.084
_refine_ls_shift/su_max            0.005
_refine_ls_shift/su_mean           0.001
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0987P)²+0.2713P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1285
_refine_ls_wR_factor_ref           0.1305
_refine_special_details
;
 Refined as a 2-component twin.
;
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.5005(11)
 0.4995(11)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B)
3.b Aromatic/amide H refined with riding coordinates:
 C28(H28), C2(H2), C1(H1), C17(H17), C3(H3), C26(H26), C27(H27), C4(H4),
 C12(H12), C24(H24), C20(H20), C19(H19), C18(H18), C13(H13), C25(H25), C11(H11),
  C21(H21), C9(H9), C10(H10)
;
_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
 Se1 Se 0.55018(3) 0.79735(3) 0.61816(2) 0.01905(14) Uani 1 1 d . . . . .
 N2 N 0.3652(3) 0.5262(2) 0.59843(18) 0.0179(5) Uani 1 1 d . . . . .
 N3 N 0.3188(3) 0.9188(3) 0.72506(18) 0.0197(5) Uani 1 1 d . . . . .
 N5 N 0.1769(3) 0.9693(3) 0.61365(18) 0.0210(5) Uani 1 1 d . . . . .
 N4 N 0.1994(3) 0.9755(3) 0.71364(18) 0.0226(5) Uani 1 1 d . . . . .
 N1 N 0.4313(3) 0.4595(3) 0.73998(19) 0.0226(5) Uani 1 1 d . . . . .
 C15 C 0.2810(3) 0.9056(3) 0.5590(2) 0.0187(6) Uani 1 1 d . . . . .
 C14 C 0.3733(3) 0.8720(3) 0.6307(2) 0.0184(6) Uani 1 1 d . . . . .
 C7 C 0.4813(3) 0.6324(3) 0.6585(2) 0.0176(6) Uani 1 1 d . . . . .
 C6 C 0.5197(3) 0.5875(3) 0.7451(2) 0.0190(6) Uani 1 1 d . . . . .
 C28 C 0.1478(4) 0.6757(4) 0.7646(2) 0.0239(6) Uani 1 1 d . . . . .
 H28 H 0.130055 0.696952 0.699900 0.029 Uiso 1 1 calc R U . . .
 C2 C 0.1683(4) 0.4020(3) 0.4653(2) 0.0273(7) Uani 1 1 d . . . . .
 H2 H 0.110089 0.392942 0.401314 0.033 Uiso 1 1 calc R U . . .
 C1 C 0.2823(3) 0.5167(3) 0.5060(2) 0.0221(6) Uani 1 1 d . . . . .
 H1 H 0.304037 0.588300 0.471265 0.027 Uiso 1 1 calc R U . . .
 C17 C 0.1543(3) 0.9186(3) 0.3938(2) 0.0211(6) Uani 1 1 d . . . . .
 H17 H 0.083176 0.959041 0.435204 0.025 Uiso 1 1 calc R U . . .
 C16 C 0.2736(3) 0.8825(3) 0.4433(2) 0.0184(6) Uani 1 1 d . . . . .
 C3 C 0.1361(4) 0.2960(4) 0.5183(3) 0.0296(7) Uani 1 1 d . . . . .
 H3 H 0.055922 0.216966 0.489439 0.036 Uiso 1 1 calc R U . . .
 C26 C 0.0870(4) 0.5226(4) 0.8751(3) 0.0310(7) Uani 1 1 d . . . . .
 H26 H 0.029310 0.439808 0.886269 0.037 Uiso 1 1 calc R U . . .
 C27 C 0.0623(4) 0.5551(4) 0.7811(3) 0.0277(7) Uani 1 1 d . . . . .
 H27 H -0.013193 0.494777 0.727853 0.033 Uiso 1 1 calc R U . . .
 C23 C 0.2586(3) 0.7654(3) 0.8414(2) 0.0211(6) Uani 1 1 d . . . . .
 C4 C 0.2184(4) 0.3059(3) 0.6096(3) 0.0264(7) Uani 1 1 d . . . . .
 H4 H 0.196220 0.234442 0.644306 0.032 Uiso 1 1 calc R U . . .
 C22 C 0.3563(4) 0.8968(3) 0.8272(2) 0.0229(6) Uani 1 1 d . . . . .
 H22A H 0.344964 0.980249 0.884407 0.027 Uiso 1 1 calc R U . . .
 H22B H 0.462317 0.888595 0.833299 0.027 Uiso 1 1 calc R U . . .
 C12 C 0.8619(4) 0.8276(4) 0.9190(3) 0.0329(8) Uani 1 1 d . . . . .
 H12 H 0.949298 0.892599 0.914133 0.040 Uiso 1 1 calc R U . . .
 C8 C 0.6330(4) 0.6621(3) 0.8357(2) 0.0220(6) Uani 1 1 d . . . . .
 C24 C 0.2815(4) 0.7326(4) 0.9362(2) 0.0266(7) Uani 1 1 d . . . . .
 H24 H 0.355888 0.793506 0.990098 0.032 Uiso 1 1 calc R U . . .
 C20 C 0.3598(4) 0.8001(3) 0.2716(2) 0.0281(7) Uani 1 1 d . . . . .
 H20 H 0.429772 0.758833 0.229353 0.034 Uiso 1 1 calc R U . . .
 C19 C 0.2408(4) 0.8366(3) 0.2240(2) 0.0278(7) Uani 1 1 d . . . . .
 H19 H 0.229476 0.820793 0.149583 0.033 Uiso 1 1 calc R U . . .
 C18 C 0.1381(4) 0.8965(3) 0.2857(2) 0.0256(7) Uani 1 1 d . . . . .
 H18 H 0.056790 0.922265 0.253504 0.031 Uiso 1 1 calc R U . . .
 C13 C 0.7600(4) 0.7583(4) 0.8298(2) 0.0267(7) Uani 1 1 d . . . . .
 H13 H 0.777722 0.777070 0.764330 0.032 Uiso 1 1 calc R U . . .
 C5 C 0.3377(3) 0.4241(3) 0.6523(2) 0.0210(6) Uani 1 1 d . . . . .
 C25 C 0.1967(4) 0.6122(4) 0.9525(2) 0.0313(8) Uani 1 1 d . . . . .
 H25 H 0.213855 0.590874 1.017300 0.038 Uiso 1 1 calc R U . . .
 C11 C 0.8350(4) 0.8013(4) 1.0156(3) 0.0358(8) Uani 1 1 d . . . . .
 H11 H 0.903274 0.849828 1.076836 0.043 Uiso 1 1 calc R U . . .
 C21 C 0.3776(4) 0.8233(3) 0.3802(2) 0.0237(6) Uani 1 1 d . . . . .
 H21 H 0.460343 0.799187 0.412111 0.028 Uiso 1 1 calc R U . . .
 C9 C 0.6089(4) 0.6346(4) 0.9332(2) 0.0282(7) Uani 1 1 d . . . . .
 H9 H 0.523345 0.567527 0.938002 0.034 Uiso 1 1 calc R U . . .
 C10 C 0.7098(4) 0.7051(4) 1.0222(3) 0.0359(8) Uani 1 1 d . . . . .
 H10 H 0.692324 0.686882 1.087895 0.043 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
 Se1 C14 1.904(3) . ?
 Se1 C7 1.884(3) . ?
 N2 C7 1.388(3) . ?
 N2 C1 1.376(4) . ?
 N2 C5 1.393(4) . ?
 N3 N4 1.343(4) . ?
 N3 C14 1.362(4) . ?
 N3 C22 1.460(4) . ?
 N5 N4 1.310(3) . ?
 N5 C15 1.373(4) . ?
 N1 C6 1.367(4) . ?
 N1 C5 1.329(4) . ?
 C15 C14 1.389(4) . ?
 C15 C16 1.478(4) . ?
 C7 C6 1.393(4) . ?
 C6 C8 1.471(4) . ?
 C28 H28 0.9500 . ?
 C28 C27 1.390(5) . ?
 C28 C23 1.388(4) . ?
 C2 H2 0.9500 . ?
 C2 C1 1.364(4) . ?
 C2 C3 1.421(5) . ?
 C1 H1 0.9500 . ?
 C17 H17 0.9500 . ?
 C17 C16 1.399(4) . ?
 C17 C18 1.380(4) . ?
 C16 C21 1.406(4) . ?
 C3 H3 0.9500 . ?
 C3 C4 1.359(5) . ?
 C26 H26 0.9500 . ?
 C26 C27 1.386(5) . ?
 C26 C25 1.387(5) . ?
 C27 H27 0.9500 . ?
 C23 C22 1.512(4) . ?
 C23 C24 1.396(4) . ?
 C4 H4 0.9500 . ?
 C4 C5 1.417(4) . ?
 C22 H22A 0.9900 . ?
 C22 H22B 0.9900 . ?
 C12 H12 0.9500 . ?
 C12 C13 1.395(4) . ?
 C12 C11 1.398(5) . ?
 C8 C13 1.385(5) . ?
 C8 C9 1.409(4) . ?
 C24 H24 0.9500 . ?
 C24 C25 1.385(5) . ?
 C20 H20 0.9500 . ?
 C20 C19 1.387(5) . ?
 C20 C21 1.387(4) . ?
 C19 H19 0.9500 . ?
 C19 C18 1.390(5) . ?
 C18 H18 0.9500 . ?
 C13 H13 0.9500 . ?
 C25 H25 0.9500 . ?
 C11 H11 0.9500 . ?
 C11 C10 1.377(6) . ?
 C21 H21 0.9500 . ?
 C9 H9 0.9500 . ?
 C9 C10 1.390(5) . ?
 C10 H10 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
 C7 Se1 C14 98.49(12) . . ?
 C7 N2 C5 106.7(2) . . ?
 C1 N2 C7 130.3(3) . . ?
 C1 N2 C5 122.9(3) . . ?
 N4 N3 C14 111.3(2) . . ?
 N4 N3 C22 118.2(2) . . ?
 C14 N3 C22 129.8(3) . . ?
 N4 N5 C15 109.5(2) . . ?
 N5 N4 N3 107.4(2) . . ?
 C5 N1 C6 106.2(3) . . ?
 N5 C15 C14 107.7(2) . . ?
 N5 C15 C16 118.9(3) . . ?
 C14 C15 C16 133.4(3) . . ?
 N3 C14 Se1 122.9(2) . . ?
 N3 C14 C15 104.2(2) . . ?
 C15 C14 Se1 132.7(2) . . ?
 N2 C7 Se1 121.3(2) . . ?
 N2 C7 C6 105.3(2) . . ?
 C6 C7 Se1 133.4(2) . . ?
 N1 C6 C7 110.7(3) . . ?
 N1 C6 C8 121.0(3) . . ?
 C7 C6 C8 128.2(3) . . ?
 C27 C28 H28 119.5 . . ?
 C23 C28 H28 119.5 . . ?
 C23 C28 C27 120.9(3) . . ?
 C1 C2 H2 119.8 . . ?
 C1 C2 C3 120.3(3) . . ?
 C3 C2 H2 119.8 . . ?
 N2 C1 H1 120.8 . . ?
 C2 C1 N2 118.4(3) . . ?
 C2 C1 H1 120.8 . . ?
 C16 C17 H17 119.4 . . ?
 C18 C17 H17 119.4 . . ?
 C18 C17 C16 121.2(3) . . ?
 C17 C16 C15 118.0(3) . . ?
 C17 C16 C21 118.3(3) . . ?
 C21 C16 C15 123.7(3) . . ?
 C2 C3 H3 119.5 . . ?
 C4 C3 C2 121.0(3) . . ?
 C4 C3 H3 119.5 . . ?
 C27 C26 H26 120.4 . . ?
 C27 C26 C25 119.3(3) . . ?
 C25 C26 H26 120.4 . . ?
 C28 C27 H27 119.9 . . ?
 C26 C27 C28 120.2(3) . . ?
 C26 C27 H27 119.9 . . ?
 C28 C23 C22 123.2(3) . . ?
 C28 C23 C24 118.5(3) . . ?
 C24 C23 C22 118.3(3) . . ?
 C3 C4 H4 120.4 . . ?
 C3 C4 C5 119.2(3) . . ?
 C5 C4 H4 120.4 . . ?
 N3 C22 C23 112.3(2) . . ?
 N3 C22 H22A 109.1 . . ?
 N3 C22 H22B 109.1 . . ?
 C23 C22 H22A 109.1 . . ?
 C23 C22 H22B 109.1 . . ?
 H22A C22 H22B 107.9 . . ?
 C13 C12 H12 120.1 . . ?
 C13 C12 C11 119.8(3) . . ?
 C11 C12 H12 120.1 . . ?
 C13 C8 C6 123.3(3) . . ?
 C13 C8 C9 119.0(3) . . ?
 C9 C8 C6 117.7(3) . . ?
 C23 C24 H24 119.7 . . ?
 C25 C24 C23 120.6(3) . . ?
 C25 C24 H24 119.7 . . ?
 C19 C20 H20 119.7 . . ?
 C19 C20 C21 120.6(3) . . ?
 C21 C20 H20 119.7 . . ?
 C20 C19 H19 120.1 . . ?
 C20 C19 C18 119.7(3) . . ?
 C18 C19 H19 120.1 . . ?
 C17 C18 C19 120.0(3) . . ?
 C17 C18 H18 120.0 . . ?
 C19 C18 H18 120.0 . . ?
 C12 C13 H13 119.7 . . ?
 C8 C13 C12 120.6(3) . . ?
 C8 C13 H13 119.7 . . ?
 N2 C5 C4 118.1(3) . . ?
 N1 C5 N2 111.1(3) . . ?
 N1 C5 C4 130.8(3) . . ?
 C26 C25 H25 119.8 . . ?
 C24 C25 C26 120.5(3) . . ?
 C24 C25 H25 119.8 . . ?
 C12 C11 H11 119.9 . . ?
 C10 C11 C12 120.1(3) . . ?
 C10 C11 H11 119.9 . . ?
 C16 C21 H21 119.9 . . ?
 C20 C21 C16 120.2(3) . . ?
 C20 C21 H21 119.9 . . ?
 C8 C9 H9 119.9 . . ?
 C10 C9 C8 120.3(3) . . ?
 C10 C9 H9 119.9 . . ?
 C11 C10 C9 120.2(3) . . ?
 C11 C10 H10 119.9 . . ?
 C9 C10 H10 119.9 . . ?

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
 Se1 C7 C6 N1 177.5(2) . . . . ?
 Se1 C7 C6 C8 0.1(5) . . . . ?
 N2 C7 C6 N1 -0.3(3) . . . . ?
 N2 C7 C6 C8 -177.8(3) . . . . ?
 N5 C15 C14 Se1 -174.1(2) . . . . ?
 N5 C15 C14 N3 -0.3(3) . . . . ?
 N5 C15 C16 C17 -4.0(4) . . . . ?
 N5 C15 C16 C21 177.5(3) . . . . ?
 N4 N3 C14 Se1 175.54(19) . . . . ?
 N4 N3 C14 C15 1.0(3) . . . . ?
 N4 N3 C22 C23 79.2(3) . . . . ?
 N4 N5 C15 C14 -0.4(3) . . . . ?
 N4 N5 C15 C16 177.8(2) . . . . ?
 N1 C6 C8 C13 154.4(3) . . . . ?
 N1 C6 C8 C9 -26.3(4) . . . . ?
 C15 N5 N4 N3 1.1(3) . . . . ?
 C15 C16 C21 C20 177.6(3) . . . . ?
 C14 Se1 C7 N2 64.2(2) . . . . ?
 C14 Se1 C7 C6 -113.4(3) . . . . ?
 C14 N3 N4 N5 -1.3(3) . . . . ?
 C14 N3 C22 C23 -90.1(4) . . . . ?
 C14 C15 C16 C17 173.7(3) . . . . ?
 C14 C15 C16 C21 -4.8(5) . . . . ?
 C7 N2 C1 C2 -177.0(3) . . . . ?
 C7 N2 C5 N1 -1.3(3) . . . . ?
 C7 N2 C5 C4 177.2(3) . . . . ?
 C7 C6 C8 C13 -28.4(5) . . . . ?
 C7 C6 C8 C9 150.9(3) . . . . ?
 C6 N1 C5 N2 1.1(3) . . . . ?
 C6 N1 C5 C4 -177.2(3) . . . . ?
 C6 C8 C13 C12 178.8(3) . . . . ?
 C6 C8 C9 C10 -178.1(3) . . . . ?
 C28 C23 C22 N3 1.0(4) . . . . ?
 C28 C23 C24 C25 0.9(5) . . . . ?
 C2 C3 C4 C5 0.1(5) . . . . ?
 C1 N2 C7 Se1 0.1(4) . . . . ?
 C1 N2 C7 C6 178.3(3) . . . . ?
 C1 N2 C5 N1 -178.8(3) . . . . ?
 C1 N2 C5 C4 -0.3(4) . . . . ?
 C1 C2 C3 C4 -0.5(5) . . . . ?
 C17 C16 C21 C20 -0.9(4) . . . . ?
 C16 C15 C14 Se1 8.0(5) . . . . ?
 C16 C15 C14 N3 -178.2(3) . . . . ?
 C16 C17 C18 C19 0.4(5) . . . . ?
 C3 C2 C1 N2 0.4(5) . . . . ?
 C3 C4 C5 N2 0.3(5) . . . . ?
 C3 C4 C5 N1 178.5(3) . . . . ?
 C27 C28 C23 C22 179.1(3) . . . . ?
 C27 C28 C23 C24 -0.6(5) . . . . ?
 C27 C26 C25 C24 -0.3(5) . . . . ?
 C23 C28 C27 C26 -0.1(5) . . . . ?
 C23 C24 C25 C26 -0.4(5) . . . . ?
 C22 N3 N4 N5 -172.5(2) . . . . ?
 C22 N3 C14 Se1 -14.6(4) . . . . ?
 C22 N3 C14 C15 170.9(3) . . . . ?
 C22 C23 C24 C25 -178.9(3) . . . . ?
 C12 C11 C10 C9 -0.5(6) . . . . ?
 C8 C9 C10 C11 -0.7(5) . . . . ?
 C24 C23 C22 N3 -179.3(3) . . . . ?
 C20 C19 C18 C17 -0.4(5) . . . . ?
 C19 C20 C21 C16 0.9(5) . . . . ?
 C18 C17 C16 C15 -178.3(3) . . . . ?
 C18 C17 C16 C21 0.2(4) . . . . ?
 C13 C12 C11 C10 1.3(6) . . . . ?
 C13 C8 C9 C10 1.2(5) . . . . ?
 C5 N2 C7 Se1 -177.2(2) . . . . ?
 C5 N2 C7 C6 1.0(3) . . . . ?
 C5 N2 C1 C2 0.0(4) . . . . ?
 C5 N1 C6 C7 -0.4(3) . . . . ?
 C5 N1 C6 C8 177.2(3) . . . . ?
 C25 C26 C27 C28 0.6(5) . . . . ?
 C11 C12 C13 C8 -0.7(5) . . . . ?
 C21 C20 C19 C18 -0.2(5) . . . . ?
 C9 C8 C13 C12 -0.5(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  1.498
_oxdiff_exptl_absorpt_empirical_full_min  0.661
_oxdiff_twin_integration_method    simultaneous
_oxdiff_twin_items                 2
loop_
  _twin_individual_id
  _twin_individual_mass_fraction_refined
  _oxdiff_twin_reflns_isolated
  _oxdiff_twin_reflns_overlapped
  _twin_individual_twin_lattice_type
  _twin_individual_twin_matrix_11
  _twin_individual_twin_matrix_12
  _twin_individual_twin_matrix_13
  _twin_individual_twin_matrix_21
  _twin_individual_twin_matrix_22
  _twin_individual_twin_matrix_23
  _twin_individual_twin_matrix_31
  _twin_individual_twin_matrix_32
  _twin_individual_twin_matrix_33
 1 0.5005(11) 8587 3082 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
 0.0000 1.0000
 2 0.4995(11) 8599 3082 nmt -1.0004 0.0003 0.0002 0.0000 -1.0004 -0.0002 0.3023
 0.7696 0.9998

_twin_special_details
;
Component 2 rotated by 179.9995° 
 around [-0.00 -0.00 1.00] (reciprocal) or [0.14 0.36 0.92] (direct)
;
