#------------------------------------------------------------------------------
#$Date: 2025-11-29 22:37:57 +0100 (Sat 29 de Nov de 2025) $
#$Revision: 303852 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/41/7064101.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7064101
loop_
_publ_author_name
'Yanbaeva, Margarita'
'Steinke, Tim'
'Engelage, Elric'
'Weiss, Robert'
'Huber, Stefan M.'
_publ_section_title
;
 “Anti-electrostatic” (inter-anion) chalcogen bonding
 interactions
;
_journal_issue                   44
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              19086
_journal_page_last               19090
_journal_paper_doi               10.1039/D5NJ03660G
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         'C15 H5 N4 Se, C9 H18 N3'
_chemical_formula_sum            'C24 H23 N7 Se'
_chemical_formula_weight         488.45
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'dual space'
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-08-01 deposited with the CCDC.	2025-10-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.0010(10)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   37.3563(3)
_cell_length_b                   7.401
_cell_length_c                   36.7268(3)
_cell_measurement_reflns_used    8273
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      66.5
_cell_measurement_theta_min      2.5
_cell_volume                     9479.52(13)
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics
;
 Diamond 4 - Crystal and Molecular Structure Visualization
  Crystal Impact - Dr. H. Putz & Dr. K. Brandenburg GbR, 
  Kreuzherrenstr. 102, 53227 Bonn, Germany
  http://www.crystalimpact.com/diamond
 Mercury CSD 2.0 - New Features for the Visualization 
 and Investigation of Crystal Structures
  C. F. Macrae, I. J. Bruno, J. A. Chisholm, P. R. Edgington, P. McCabe,
  E. Pidcock, 
  L. Rodriguez-Monge, R. Taylor, J. van de Streek and P. A. Wood, 
  J. Appl. Cryst., 41, 466-470, 2008
;
_computing_publication_material
'WinGX L. J. Farrugia, J. Appl. Crystallogr., 1999, 32, 837-838.'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2019)'
_computing_structure_solution
;
 shelXT  G. M. Sheldrick, Acta Crystallogr., Sect. A: Found. Crystallogr.,
 2008, 64, 112-122.
 shelXle C. B. Huebschle, G. M. Sheldrick and B. Dittrich J. Appl. Cryst.
  (2011). 44, 1281-1284
;
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.989
_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     96.00 149.00   0.50    1.20    --  107.21 125.00  90.00  106
  2  ω     87.00 172.00   0.50    1.20    --  107.21  29.00   3.00  170
  3  ω     49.00  74.00   0.50    0.26    --   44.10  29.00   3.00   50
  4  ω    -31.00  33.00   0.50    0.26    --  -44.10  29.00   3.00  128
  5  ω     53.00  96.00   0.50    0.26    --   44.10-125.00  30.00   86
  6  ω    -23.00  15.00   0.50    0.26    --  -44.10  19.00 150.00   76
  7  ω    -47.00 -22.00   0.50    1.20    --  -96.00  45.00 120.00   50
  8  ω    -53.00 -27.00   0.50    1.20    --  -96.00  61.00 120.00   52
  9  ω    -68.00 -42.00   0.50    1.20    --  -96.00  61.00  90.00   52
 10  ω    -67.00 -24.00   0.50    1.20    --  -96.00  61.00 150.00   86
 11  ω    -68.00 -42.00   0.50    1.20    --  -96.00  61.00 -30.00   52
 12  ω    -50.00 -22.00   0.50    1.20    --  -96.00  61.00 -90.00   56
 13  ω    -63.00 -22.00   0.50    1.20    --  -96.00  61.00-150.00   82
 14  ω    -47.00 -22.00   0.50    1.20    --  -96.00  45.00-180.00   50
 15  ω    -67.00 -29.00   0.50    1.20    --  -96.00  61.00-180.00   76
 16  ω    -47.00 -22.00   0.50    1.20    --  -96.00  45.00-150.00   50
 17  ω    -47.00 -22.00   0.50    1.20    --  -96.00  45.00-120.00   50
 18  ω    -48.00 -23.00   0.50    1.20    --  -96.00  45.00   0.00   50
 19  ω    -47.00 -21.00   0.50    1.20    --  -96.00  45.00  90.00   52
 20  ω    -86.00 -36.00   0.50    1.20    --  -96.00 125.00  60.00  100
 21  ω   -122.00 -38.00   0.50    0.26    --  -44.10 -29.00-157.00  168
 22  ω   -118.00 -90.00   0.50    1.20    --  -96.00 -29.00-157.00   56
 23  ω   -115.00 -82.00   0.50    0.26    --  -44.10-125.00 -90.00   66
 24  ω    -22.00   3.00   0.50    0.26    --   44.10 -29.00-157.00   50
 25  ω     35.00  74.00   0.50    1.20    --  107.21 -61.00-150.00   78
 26  ω     39.00  74.00   0.50    1.20    --  107.21 -61.00-120.00   70
 27  ω     35.00  73.00   0.50    1.20    --  107.21 -61.00 -90.00   76
 28  ω     44.00  70.00   0.50    1.20    --  107.21 -61.00  30.00   52
 29  ω     49.00  74.00   0.50    1.20    --  107.21 -61.00 120.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0064685000
_diffrn_orient_matrix_UB_12      0.0255441000
_diffrn_orient_matrix_UB_13      0.0435296000
_diffrn_orient_matrix_UB_21      -0.0404699000
_diffrn_orient_matrix_UB_22      -0.0744202000
_diffrn_orient_matrix_UB_23      -0.0071543000
_diffrn_orient_matrix_UB_31      0.0164826000
_diffrn_orient_matrix_UB_32      -0.1927396000
_diffrn_orient_matrix_UB_33      0.0085193000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_av_unetI/netI     0.0186
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            30622
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        66.495
_diffrn_reflns_theta_max         66.495
_diffrn_reflns_theta_min         2.534
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.343
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.604
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_description       'cut needle'
_exptl_crystal_F_000             4000
_exptl_crystal_size_max          0.824
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.127
_refine_diff_density_max         0.321
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     589
_refine_ls_number_reflns         8273
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0271
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0414P)²+8.8961P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0754
_refine_ls_wR_factor_ref         0.0761
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7970
_reflns_number_total             8273
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5nj03660g2.cif
_cod_data_source_block           oc2h-my-515-sneezeo
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_secondary' value 'diffmap' was
changed to 'difmap'.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7064100--7064102.cif.
;
_cod_original_cell_volume        9479.39(12)
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               7064101
_shelx_shelxl_version_number     2019/3
_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.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.846
_oxdiff_exptl_absorpt_empirical_full_max 1.262
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
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
N12 N 0.56983(4) 0.8483(2) 0.63864(4) 0.0350(3) Uani 1 1 d . . . . .
N13 N 0.47069(4) 0.9404(2) 0.57346(4) 0.0354(3) Uani 1 1 d . . . . .
N14 N 0.50181(4) 1.0479(2) 0.67829(4) 0.0371(3) Uani 1 1 d . . . . .
C40 C 0.53514(5) 0.9111(2) 0.63296(5) 0.0306(3) Uani 1 1 d . . . . .
C41 C 0.50927(5) 0.9852(2) 0.64805(5) 0.0305(3) Uani 1 1 d . . . . .
C42 C 0.49782(5) 0.9454(2) 0.60877(5) 0.0306(3) Uani 1 1 d . . . . .
C43 C 0.53226(5) 1.0608(3) 0.71661(5) 0.0415(4) Uani 1 1 d . . . . .
H43A H 0.557093 1.072573 0.713400 0.062 Uiso 1 1 calc R U . . .
H43B H 0.532271 0.951559 0.731709 0.062 Uiso 1 1 calc R U . . .
H43C H 0.527840 1.166777 0.730426 0.062 Uiso 1 1 calc R U . . .
C44 C 0.46328(5) 1.1016(3) 0.67464(6) 0.0470(5) Uani 1 1 d . . . . .
H44A H 0.444589 1.038238 0.652533 0.070 Uiso 1 1 calc R U . . .
H44B H 0.460378 1.232335 0.670292 0.070 Uiso 1 1 calc R U . . .
H44C H 0.458864 1.070622 0.698631 0.070 Uiso 1 1 calc R U . . .
C45 C 0.43307(5) 1.0204(3) 0.56606(5) 0.0398(4) Uani 1 1 d . . . . .
H45A H 0.430002 1.127181 0.549417 0.060 Uiso 1 1 calc R U . . .
H45B H 0.430833 1.055973 0.590856 0.060 Uiso 1 1 calc R U . . .
H45C H 0.413101 0.931949 0.552919 0.060 Uiso 1 1 calc R U . . .
C46 C 0.48050(5) 0.8802(3) 0.54030(5) 0.0378(4) Uani 1 1 d . . . . .
H46A H 0.458311 0.896186 0.516168 0.057 Uiso 1 1 calc R U . . .
H46B H 0.487703 0.752208 0.543553 0.057 Uiso 1 1 calc R U . . .
H46C H 0.502072 0.951689 0.538960 0.057 Uiso 1 1 calc R U . . .
C47 C 0.57913(6) 0.7770(3) 0.60598(6) 0.0450(4) Uani 1 1 d . . . . .
H47A H 0.557514 0.705499 0.588988 0.068 Uiso 1 1 calc R U . . .
H47B H 0.601966 0.700255 0.615955 0.068 Uiso 1 1 calc R U . . .
H47C H 0.584156 0.877457 0.591089 0.068 Uiso 1 1 calc R U . . .
C48 C 0.59948(5) 0.8546(3) 0.67753(5) 0.0417(4) Uani 1 1 d . . . . .
H48A H 0.621025 0.777451 0.678181 0.063 Uiso 1 1 calc R U . . .
H48B H 0.588853 0.811282 0.696768 0.063 Uiso 1 1 calc R U . . .
H48C H 0.608448 0.979229 0.683734 0.063 Uiso 1 1 calc R U . . .
N9 N 0.29857(5) 0.7727(2) 0.35292(5) 0.0450(4) Uani 1 1 d . . . . .
N10 N 0.23352(4) 0.7053(2) 0.40690(4) 0.0412(4) Uani 1 1 d . . . . .
N11 N 0.32734(4) 0.9168(2) 0.45533(5) 0.0405(4) Uani 1 1 d . . . . .
C31 C 0.30193(5) 0.8434(2) 0.42381(5) 0.0346(4) Uani 1 1 d . . . . .
C32 C 0.26666(5) 0.7631(2) 0.40566(5) 0.0341(4) Uani 1 1 d . . . . .
C33 C 0.29095(5) 0.7881(2) 0.38534(5) 0.0363(4) Uani 1 1 d . . . . .
C34 C 0.36355(6) 0.9869(3) 0.45474(7) 0.0485(5) Uani 1 1 d . . . . .
H34A H 0.383366 0.893617 0.464042 0.073 Uiso 1 1 calc R U . . .
H34B H 0.371104 1.093047 0.471740 0.073 Uiso 1 1 calc R U . . .
H34C H 0.360532 1.021278 0.428027 0.073 Uiso 1 1 calc R U . . .
C35 C 0.32032(6) 0.9170(3) 0.49186(6) 0.0421(4) Uani 1 1 d . . . . .
H35A H 0.340630 0.985228 0.511562 0.063 Uiso 1 1 calc R U . . .
H35B H 0.320141 0.792424 0.500829 0.063 Uiso 1 1 calc R U . . .
H35C H 0.295460 0.973608 0.487785 0.063 Uiso 1 1 calc R U . . .
C36 C 0.22529(6) 0.7208(3) 0.44257(6) 0.0521(5) Uani 1 1 d . . . . .
H36A H 0.239844 0.822007 0.458122 0.078 Uiso 1 1 calc R U . . .
H36B H 0.232674 0.608682 0.457610 0.078 Uiso 1 1 calc R U . . .
H36C H 0.197800 0.742150 0.436026 0.078 Uiso 1 1 calc R U . . .
C37 C 0.20548(6) 0.6181(3) 0.37322(6) 0.0492(5) Uani 1 1 d . . . . .
H37A H 0.218781 0.552168 0.358677 0.074 Uiso 1 1 calc R U . . .
H37B H 0.188719 0.709868 0.356319 0.074 Uiso 1 1 calc R U . . .
H37C H 0.190059 0.533481 0.381981 0.074 Uiso 1 1 calc R U . . .
C38 C 0.27033(7) 0.7000(3) 0.31726(6) 0.0541(5) Uani 1 1 d . . . . .
H38A H 0.267736 0.781806 0.295479 0.081 Uiso 1 1 calc R U . . .
H38B H 0.245534 0.688381 0.320549 0.081 Uiso 1 1 calc R U . . .
H38C H 0.278755 0.580976 0.311800 0.081 Uiso 1 1 calc R U . . .
C39 C 0.33673(7) 0.8079(5) 0.35330(8) 0.0767(9) Uani 1 1 d . . . . .
H39A H 0.351647 0.695713 0.358959 0.115 Uiso 1 1 calc R U . . .
H39B H 0.349272 0.897787 0.373438 0.115 Uiso 1 1 calc R U . . .
H39C H 0.335158 0.854181 0.327773 0.115 Uiso 1 1 calc R U . . .
Se1 Se 0.58055(2) 0.42993(3) 0.39443(2) 0.04046(7) Uani 1 1 d . . . . .
N1 N 0.48286(7) 0.3959(3) 0.27745(6) 0.0650(5) Uani 1 1 d . . . . .
N2 N 0.40031(5) 0.6510(3) 0.32167(5) 0.0503(4) Uani 1 1 d . . . . .
N3 N 0.43000(5) 0.7580(3) 0.42869(6) 0.0630(5) Uani 1 1 d . . . . .
N4 N 0.54666(5) 0.6733(3) 0.51140(5) 0.0567(5) Uani 1 1 d . . . . .
C1 C 0.61483(5) 0.4954(2) 0.44556(5) 0.0319(4) Uani 1 1 d . . . . .
C2 C 0.60693(5) 0.4593(2) 0.47893(5) 0.0343(4) Uani 1 1 d . . . . .
H2 H 0.583335 0.404385 0.477011 0.041 Uiso 1 1 calc R U . . .
C3 C 0.63367(5) 0.5038(3) 0.51516(6) 0.0389(4) Uani 1 1 d . . . . .
H3 H 0.627995 0.483725 0.538070 0.047 Uiso 1 1 calc R U . . .
C4 C 0.66871(5) 0.5776(3) 0.51795(6) 0.0426(4) Uani 1 1 d . . . . .
H4 H 0.687283 0.605011 0.542816 0.051 Uiso 1 1 calc R U . . .
C5 C 0.67660(5) 0.6113(3) 0.48462(6) 0.0423(4) Uani 1 1 d . . . . .
H5 H 0.700727 0.660659 0.486701 0.051 Uiso 1 1 calc R U . . .
C6 C 0.64961(5) 0.5736(2) 0.44817(6) 0.0374(4) Uani 1 1 d . . . . .
H6 H 0.654732 0.600829 0.425232 0.045 Uiso 1 1 calc R U . . .
C7 C 0.53377(5) 0.5110(2) 0.39509(5) 0.0316(3) Uani 1 1 d . . . . .
C8 C 0.50849(5) 0.5791(2) 0.41128(5) 0.0293(3) Uani 1 1 d . . . . .
C9 C 0.49651(5) 0.5370(2) 0.37130(5) 0.0298(3) Uani 1 1 d . . . . .
C10 C 0.46799(5) 0.5294(2) 0.33486(5) 0.0317(4) Uani 1 1 d . . . . .
C11 C 0.47614(6) 0.4562(3) 0.30301(6) 0.0404(4) Uani 1 1 d . . . . .
C12 C 0.43058(5) 0.5958(3) 0.32817(5) 0.0359(4) Uani 1 1 d . . . . .
C13 C 0.49827(5) 0.6444(2) 0.44156(5) 0.0325(4) Uani 1 1 d . . . . .
C14 C 0.52516(5) 0.6586(3) 0.48008(5) 0.0380(4) Uani 1 1 d . . . . .
C15 C 0.46027(5) 0.7052(3) 0.43415(5) 0.0399(4) Uani 1 1 d . . . . .
Se2 Se 0.33362(2) 0.52852(3) 0.24685(2) 0.03443(7) Uani 1 1 d . . . . .
N5 N 0.36815(6) 0.4850(4) 0.12366(6) 0.0724(7) Uani 1 1 d . . . . .
N6 N 0.25533(5) 0.2777(3) 0.06094(5) 0.0473(4) Uani 1 1 d . . . . .
N7 N 0.18405(5) 0.1596(3) 0.11167(5) 0.0568(5) Uani 1 1 d . . . . .
N8 N 0.20523(5) 0.3379(3) 0.23056(5) 0.0496(4) Uani 1 1 d . . . . .
C16 C 0.35775(5) 0.7162(2) 0.22724(4) 0.0306(3) Uani 1 1 d . . . . .
C17 C 0.38586(5) 0.6739(3) 0.21213(5) 0.0354(4) Uani 1 1 d . . . . .
H17 H 0.393659 0.552070 0.211552 0.043 Uiso 1 1 calc R U . . .
C18 C 0.40244(6) 0.8110(3) 0.19791(6) 0.0455(5) Uani 1 1 d . . . . .
H18 H 0.421457 0.782667 0.187220 0.055 Uiso 1 1 calc R U . . .
C19 C 0.39161(7) 0.9875(3) 0.19915(6) 0.0512(5) Uani 1 1 d . . . . .
H19 H 0.402841 1.080636 0.188994 0.061 Uiso 1 1 calc R U . . .
C20 C 0.36441(7) 1.0296(3) 0.21515(6) 0.0504(5) Uani 1 1 d . . . . .
H20 H 0.357458 1.152162 0.216573 0.060 Uiso 1 1 calc R U . . .
C21 C 0.34708(5) 0.8939(3) 0.22922(5) 0.0395(4) Uani 1 1 d . . . . .
H21 H 0.328193 0.922841 0.240037 0.047 Uiso 1 1 calc R U . . .
C22 C 0.30120(5) 0.4423(2) 0.19829(5) 0.0301(3) Uani 1 1 d . . . . .
C23 C 0.26653(5) 0.3645(2) 0.17748(5) 0.0288(3) Uani 1 1 d . . . . .
C24 C 0.29390(4) 0.3981(2) 0.15988(5) 0.0285(3) Uani 1 1 d . . . . .
C25 C 0.30320(5) 0.3891(2) 0.12664(5) 0.0310(3) Uani 1 1 d . . . . .
C26 C 0.33944(5) 0.4425(3) 0.12596(5) 0.0440(5) Uani 1 1 d . . . . .
C27 C 0.27619(5) 0.3271(2) 0.09064(5) 0.0339(4) Uani 1 1 d . . . . .
C28 C 0.23077(5) 0.3022(2) 0.17457(5) 0.0309(3) Uani 1 1 d . . . . .
C29 C 0.21717(5) 0.3215(2) 0.20594(5) 0.0354(4) Uani 1 1 d . . . . .
C30 C 0.20522(5) 0.2247(3) 0.13944(5) 0.0375(4) Uani 1 1 d . . . . .
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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 -1 0.4355
-1 2 -1 0.4341
-2 1 0 0.4048
0 -1 1 0.3728
2 -1 0 0.3614
1 1 -1 0.4418
-1 -2 1 0.3797
-2 -1 1 0.3758
1 -2 1 0.3772
1 0 0 0.0562
-1 0 0 0.0705
-2 -1 0 0.3650
2 1 0 0.4221
-1 -1 0 0.3786
0 -1 0 0.3821
0 1 0 0.4420
1 0 1 0.0446
-1 0 -1 0.0844
0 0 1 0.0563
-1 0 3 0.0697
1 0 -3 0.0801
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
C40 N12 C48 120.00(15) . . ?
C40 N12 C47 120.39(15) . . ?
C48 N12 C47 119.60(15) . . ?
C42 N13 C45 121.15(15) . . ?
C42 N13 C46 119.35(14) . . ?
C45 N13 C46 118.77(14) . . ?
C41 N14 C44 121.25(15) . . ?
C41 N14 C43 120.42(15) . . ?
C44 N14 C43 118.32(15) . . ?
N12 C40 C42 150.77(17) . . ?
N12 C40 C41 149.35(16) . . ?
C42 C40 C41 59.83(12) . . ?
N14 C41 C42 150.73(17) . . ?
N14 C41 C40 149.38(16) . . ?
C42 C41 C40 59.88(12) . . ?
N13 C42 C41 150.11(17) . . ?
N13 C42 C40 149.59(17) . . ?
C41 C42 C40 60.29(12) . . ?
N14 C43 H43A 109.5 . . ?
N14 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
N14 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N14 C44 H44A 109.5 . . ?
N14 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
N14 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N13 C45 H45A 109.5 . . ?
N13 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
N13 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N13 C46 H46A 109.5 . . ?
N13 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
N13 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N12 C47 H47A 109.5 . . ?
N12 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
N12 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N12 C48 H48A 109.5 . . ?
N12 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
N12 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C33 N9 C39 120.33(19) . . ?
C33 N9 C38 121.30(17) . . ?
C39 N9 C38 117.98(18) . . ?
C32 N10 C36 120.48(16) . . ?
C32 N10 C37 120.70(16) . . ?
C36 N10 C37 118.76(16) . . ?
C31 N11 C34 120.84(16) . . ?
C31 N11 C35 119.82(16) . . ?
C34 N11 C35 119.22(16) . . ?
N11 C31 C32 149.48(17) . . ?
N11 C31 C33 150.69(17) . . ?
C32 C31 C33 59.82(13) . . ?
N10 C32 C33 149.98(18) . . ?
N10 C32 C31 149.76(17) . . ?
C33 C32 C31 60.26(13) . . ?
N9 C33 C32 150.51(19) . . ?
N9 C33 C31 149.57(19) . . ?
C32 C33 C31 59.92(13) . . ?
N11 C34 H34A 109.5 . . ?
N11 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
N11 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N11 C35 H35A 109.5 . . ?
N11 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N11 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N10 C36 H36A 109.5 . . ?
N10 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N10 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N10 C37 H37A 109.5 . . ?
N10 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
N10 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N9 C38 H38A 109.5 . . ?
N9 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
N9 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N9 C39 H39A 109.5 . . ?
N9 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
N9 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C7 Se1 C1 101.96(7) . . ?
C2 C1 C6 120.52(17) . . ?
C2 C1 Se1 122.57(13) . . ?
C6 C1 Se1 116.83(13) . . ?
C1 C2 C3 119.63(17) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C2 C3 C4 120.00(18) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 120.07(18) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 120.52(18) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C1 119.19(17) . . ?
C5 C6 H6 120.4 . . ?
C1 C6 H6 120.4 . . ?
C9 C7 C8 61.70(12) . . ?
C9 C7 Se1 141.78(14) . . ?
C8 C7 Se1 156.52(14) . . ?
C7 C8 C13 154.38(16) . . ?
C7 C8 C9 58.69(12) . . ?
C13 C8 C9 146.93(16) . . ?
C7 C9 C10 150.37(17) . . ?
C7 C9 C8 59.60(12) . . ?
C10 C9 C8 150.02(16) . . ?
C9 C10 C12 121.60(15) . . ?
C9 C10 C11 119.74(16) . . ?
C12 C10 C11 118.65(16) . . ?
N1 C11 C10 179.5(3) . . ?
N2 C12 C10 177.94(19) . . ?
C8 C13 C14 121.79(15) . . ?
C8 C13 C15 120.07(16) . . ?
C14 C13 C15 118.10(15) . . ?
N4 C14 C13 178.7(2) . . ?
N3 C15 C13 178.3(2) . . ?
C22 Se2 C16 96.82(7) . . ?
C21 C16 C17 120.58(17) . . ?
C21 C16 Se2 118.84(13) . . ?
C17 C16 Se2 120.57(13) . . ?
C18 C17 C16 119.37(18) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C19 C18 C17 120.50(19) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C20 119.99(19) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 C21 120.48(19) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C16 C21 C20 119.05(18) . . ?
C16 C21 H21 120.5 . . ?
C20 C21 H21 120.5 . . ?
C23 C22 C24 61.90(12) . . ?
C23 C22 Se2 146.35(14) . . ?
C24 C22 Se2 151.63(14) . . ?
C22 C23 C28 151.29(16) . . ?
C22 C23 C24 59.20(12) . . ?
C28 C23 C24 149.49(16) . . ?
C22 C24 C25 153.40(16) . . ?
C22 C24 C23 58.90(12) . . ?
C25 C24 C23 147.69(15) . . ?
C24 C25 C26 122.96(15) . . ?
C24 C25 C27 121.11(15) . . ?
C26 C25 C27 115.93(15) . . ?
N5 C26 C25 177.0(2) . . ?
N6 C27 C25 177.52(19) . . ?
C23 C28 C30 121.42(15) . . ?
C23 C28 C29 121.34(15) . . ?
C30 C28 C29 117.17(15) . . ?
N8 C29 C28 178.15(18) . . ?
N7 C30 C28 178.1(2) . . ?
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
N12 C40 1.321(2) . ?
N12 C48 1.461(2) . ?
N12 C47 1.462(2) . ?
N13 C42 1.330(2) . ?
N13 C45 1.458(2) . ?
N13 C46 1.461(2) . ?
N14 C41 1.322(2) . ?
N14 C44 1.453(2) . ?
N14 C43 1.462(2) . ?
C40 C42 1.382(2) . ?
C40 C41 1.388(2) . ?
C41 C42 1.381(2) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
N9 C33 1.325(2) . ?
N9 C39 1.444(3) . ?
N9 C38 1.458(3) . ?
N10 C32 1.326(2) . ?
N10 C36 1.453(2) . ?
N10 C37 1.454(2) . ?
N11 C31 1.322(2) . ?
N11 C34 1.456(2) . ?
N11 C35 1.457(2) . ?
C31 C32 1.380(3) . ?
C31 C33 1.385(3) . ?
C32 C33 1.379(2) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
Se1 C7 1.8558(17) . ?
Se1 C1 1.9175(18) . ?
N1 C11 1.145(3) . ?
N2 C12 1.144(2) . ?
N3 C15 1.144(3) . ?
N4 C14 1.148(3) . ?
C1 C2 1.386(3) . ?
C1 C6 1.394(3) . ?
C2 C3 1.387(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.388(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.380(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.385(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C9 1.366(2) . ?
C7 C8 1.379(2) . ?
C8 C13 1.386(2) . ?
C8 C9 1.408(2) . ?
C9 C10 1.381(2) . ?
C10 C12 1.417(3) . ?
C10 C11 1.418(3) . ?
C13 C14 1.415(2) . ?
C13 C15 1.419(2) . ?
Se2 C22 1.8725(17) . ?
Se2 C16 1.9303(17) . ?
N5 C26 1.150(3) . ?
N6 C27 1.150(2) . ?
N7 C30 1.149(3) . ?
N8 C29 1.149(2) . ?
C16 C21 1.384(3) . ?
C16 C17 1.388(2) . ?
C17 C18 1.385(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.374(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.379(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.390(3) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.373(2) . ?
C22 C24 1.377(2) . ?
C23 C28 1.381(2) . ?
C23 C24 1.414(2) . ?
C24 C25 1.385(2) . ?
C25 C26 1.419(3) . ?
C25 C27 1.421(2) . ?
C28 C30 1.422(2) . ?
C28 C29 1.423(2) . ?
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
-0.0010 0.9999 -0.9995 -0.0180 -0.0672 -0.2013
-1.0022 1.9998 -0.9995 0.0011 -0.1011 -0.4105
-2.0011 0.9998 -0.0005 0.0126 0.0066 -0.2257
0.0010 -0.9999 0.9995 0.0180 0.0672 0.2013
2.0011 -0.9998 0.0005 -0.0126 -0.0066 0.2257
0.9989 1.0000 -0.9989 -0.0115 -0.1077 -0.1848
-0.9977 -1.9999 0.9983 -0.0141 0.1821 0.3775
-1.9988 -1.0001 0.9983 0.0050 0.1482 0.1683
1.0022 -1.9998 0.9995 -0.0011 0.1011 0.4105
0.9999 0.0001 0.0006 0.0065 -0.0405 0.0165
-0.9999 -0.0001 -0.0006 -0.0065 0.0405 -0.0165
-1.9986 -1.0000 -0.0019 -0.0386 0.1553 0.1598
1.9986 1.0000 0.0019 0.0386 -0.1553 -0.1598
-0.9987 -1.0000 -0.0012 -0.0321 0.1148 0.1763
0.0012 -0.9999 -0.0007 -0.0256 0.0744 0.1927
-0.0012 0.9999 0.0007 0.0256 -0.0744 -0.1927
0.9997 0.0000 1.0008 0.0500 -0.0476 0.0250
-0.9997 -0.0000 -1.0008 -0.0500 0.0476 -0.0250
-0.0002 -0.0000 1.0002 0.0435 -0.0071 0.0085
-1.0005 -0.0001 2.9999 0.1241 0.0190 0.0091
1.0005 0.0001 -2.9999 -0.1241 -0.0190 -0.0091
