#------------------------------------------------------------------------------
#$Date: 2022-05-14 04:06:44 +0300 (Sat, 14 May 2022) $
#$Revision: 275425 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/49/7244942.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_7244942
loop_
_publ_author_name
'Murata, Yuki'
'Tsuchida, Saori'
'Nezaki, Rena'
'Kitamura, Yuki'
'Matsumura, Mio'
'Yasuike, Shuji'
_publ_section_title
;
 Silver-catalyzed three-component reaction of uracils, arylboronic acids,
 and selenium: synthesis of 5-arylselanyluracils
;
_journal_issue                   23
_journal_name_full               'RSC Advances'
_journal_page_first              14502
_journal_page_last               14508
_journal_paper_doi               10.1039/D2RA01685K
_journal_volume                  12
_journal_year                    2022
_chemical_formula_moiety         'C12 H12 N2 O2 Se'
_chemical_formula_sum            'C12 H12 N2 O2 Se'
_chemical_formula_weight         295.20
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-11-26
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2021-06-29 deposited with the CCDC.	2022-04-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.7340(10)
_cell_angle_gamma                90
_cell_formula_units_Z            24
_cell_length_a                   12.30260(10)
_cell_length_b                   10.19280(10)
_cell_length_c                   56.9658(4)
_cell_measurement_reflns_used    25070
_cell_measurement_temperature    100
_cell_measurement_theta_max      68.2530
_cell_measurement_theta_min      2.3230
_cell_volume                     7119.02(10)
_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)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     24.00  62.00   0.38    0.20    --   40.27  23.00 -54.00  100
  2  ω     63.00  89.22   0.38    0.20    --   40.27  23.00 -54.00   69
  3  ω     82.00 107.08   0.38    0.21    --   96.04  23.00 -54.00   66
  4  ω    131.00 157.22   0.38    0.21    --   96.04  23.00 -54.00   69
  5  ω    133.00 159.22   0.38    0.21    --   96.04  50.00-120.00   69
  6  ω    134.00 158.70   0.38    0.21    --   96.04  33.00-120.00   65
  7  ω    100.00 127.36   0.38    0.21    --   96.04  50.00-120.00   72
  8  ω     84.00 114.78   0.38    0.21    --   96.04  33.00-120.00   81
  9  ω     71.00 106.72   0.38    0.21    --   96.04  77.00-180.00   94
 10  ω     29.00  55.22   0.38    0.21    --   96.04 -50.00 -90.00   69
 11  ω     50.00  96.36   0.38    0.21    --   96.04 -96.00 -60.00  122
 12  ω     63.00  93.78   0.38    0.20    --   40.27-138.00  30.00   81
 13  ω     33.00  59.22   0.38    0.20    --   40.27-138.00  30.00   69
 14  ω     30.00  68.00   0.38    0.21    --   96.04 -59.00 150.00  100
 15  ω     29.00  54.08   0.38    0.21    --   96.04 -50.00 120.00   66
 16  ω     29.00  56.36   0.38    0.21    --   96.04 -50.00  90.00   72
 17  ω    -29.00  -3.92   0.38    0.20    --   40.27 -23.00 140.00   66
 18  ω    -23.00  41.22   0.38    0.20    --   40.27 -37.00  90.00  169
 19  ω    -25.00  16.04   0.38    0.20    --   40.27 -12.00 -30.00  108
 20  ω    -34.00  -8.92   0.38    0.20    --   40.27 -12.00 -60.00   66
 21  ω    -34.00  20.34   0.38    0.20    --   40.27 -12.00   0.00  143
 22  ω    -34.00  21.86   0.38    0.20    --   40.27 -12.00  60.00  147
 23  ω    -64.00  -9.66   0.38    0.20    --  -40.58  77.00 -30.00  143
 24  ω     -1.00  24.08   0.38    0.20    --  -40.58  77.00 -30.00   66
 25  ω     -8.00  18.22   0.38    0.20    --  -40.58  63.00-120.00   69
 26  ω     -1.00  24.08   0.38    0.20    --  -40.58  23.00 -54.00   66
 27  ω    -57.00 -30.78   0.38    0.21    --  -96.35  50.00  60.00   69
 28  ω    -66.00 -31.80   0.38    0.21    --  -96.35  59.00  60.00   90
 29  ω    -69.00 -34.80   0.38    0.21    --  -96.35  59.00  90.00   90
 30  ω    -69.00 -42.78   0.38    0.21    --  -96.35  59.00  30.00   69
 31  ω    -78.00 -33.92   0.38    0.21    --  -96.35  68.00   0.00  116
 32  ω    -71.00 -33.76   0.38    0.21    --  -96.35 117.00 -30.00   98
 33  ω    -79.00  -7.94   0.38    0.20    --  -40.58 104.00 -30.00  187
 34  ω    -68.00 -43.68   0.38    0.21    --  -96.35 117.00  90.00   64
 35  ω   -113.00 -85.64   0.38    0.21    --  -96.35 117.00 -30.00   72
 36  ω   -113.00 -82.22   0.38    0.21    --  -96.35 117.00  90.00   81
 37  ω   -117.00 -81.66   0.38    0.21    --  -96.35 -23.00 140.00   93
 38  ω    -52.00 -27.68   0.38    0.20    --  -40.58 -23.00 140.00   64
 39  ω    -86.00 -61.68   0.38    0.20    --  -40.58-138.00 120.00   64
 40  ω   -141.00 -77.92   0.38    0.21    --  -96.35 -50.00  30.00  166
 41  ω   -101.00 -77.06   0.38    0.20    --  -40.58 -23.00 140.00   63
 42  ω   -163.00 -89.28   0.38    0.21    --  -96.35 -33.00 120.00  194
 43  ω     68.00  93.08   0.38    0.20    --   40.27-138.00-150.00   66
 44  ω     31.00  82.30   0.38    0.21    --   96.04 -68.00-150.00  135
;
_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      0.1080703000
_diffrn_orient_matrix_UB_12      0.0331463000
_diffrn_orient_matrix_UB_13      -0.0105256000
_diffrn_orient_matrix_UB_21      -0.0630935000
_diffrn_orient_matrix_UB_22      0.0308670000
_diffrn_orient_matrix_UB_23      -0.0238490000
_diffrn_orient_matrix_UB_31      -0.0113634000
_diffrn_orient_matrix_UB_32      0.1442006000
_diffrn_orient_matrix_UB_33      0.0075320000
_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  0.0346
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       65
_diffrn_reflns_limit_l_min       -68
_diffrn_reflns_number            38140
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.404
_diffrn_reflns_theta_min         3.114
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.228
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81187
_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_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_description       prism
_exptl_crystal_F_000             3552
_exptl_crystal_size_max          0.289
_exptl_crystal_size_mid          0.215
_exptl_crystal_size_min          0.122
_refine_diff_density_max         0.833
_refine_diff_density_min         -0.854
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.237
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     931
_refine_ls_number_reflns         12880
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.237
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0424
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0248P)²+16.3893P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0995
_refine_ls_wR_factor_ref         0.1006
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12272
_reflns_number_total             12880
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ra01685k2.cif
_cod_data_source_block           201119mat1
_cod_original_cell_volume        7119.03(10)
_cod_database_code               7244942
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C12 H12 N2 O2 Se1'
_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.
;
_reflns_odcompleteness_completeness 99.40
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1E(H1E), C12E(H12E), C8D(H8D), C9F(H9F), C1B(H1B), C8E(H8E), C1F(H1F),
 C13F(H13F), C12D(H12D), C8C(H8C), C1D(H1D), C8A(H8A), C1C(H1C), C12C(H12C),
 C9C(H9C), C9E(H9E), C11E(H11E), C12A(H12A), C10E(H10E), C1A(H1A), C8B(H8B),
 C10D(H10D), C9A(H9A), C10F(H10F), C9D(H9D), C11F(H11F), C7F(H7F), C12F(H12F),
 C11A(H11A), C10C(H10C), C11D(H11D), C9B(H9B), C11C(H11C), C12B(H12B),
 C10B(H10B), C11B(H11B)
2.b Idealised Me refined as rotating group:
 C2F(H2FA,H2FB,H2FC), C4F(H4FA,H4FB,H4FC), C4D(H4DA,H4DB,H4DC), C4C(H4CA,H4CB,
 H4CC), C4E(H4EA,H4EB,H4EC), C2D(H2DA,H2DB,H2DC), C4A(H4AA,H4AB,H4AC), C2C(H2CA,
 H2CB,H2CC), C2B(H2BA,H2BB,H2BC), C2A(H2AA,H2AB,H2AC), C4B(H4BA,H4BB,H4BC),
 C2E(H2EA,H2EB,H2EC)
;
_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 1.248
_oxdiff_exptl_absorpt_empirical_full_min 0.821
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'
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
Se1F Se 0.91251(3) 0.16248(4) 0.44881(2) 0.01798(9) Uani 1 1 d . . . . .
Se1E Se 0.90122(3) 0.52745(4) 0.38287(2) 0.02151(10) Uani 1 1 d . . . . .
Se1B Se 0.50571(3) 0.39122(4) 0.28304(2) 0.02288(10) Uani 1 1 d . . . . .
Se1A Se 0.02195(3) 0.44182(4) 0.21585(2) 0.02312(10) Uani 1 1 d . . . . .
Se1D Se 0.42430(3) 0.68106(4) 0.45214(2) 0.02252(10) Uani 1 1 d . . . . .
Se1C Se 0.39609(3) 0.06141(5) 0.38265(2) 0.02730(11) Uani 1 1 d . . . . .
O1F O 0.8559(2) 0.0649(3) 0.34591(4) 0.0223(5) Uani 1 1 d . . . . .
O1B O 0.5039(2) 0.3890(3) 0.17936(4) 0.0246(6) Uani 1 1 d . . . . .
O2F O 1.06822(19) 0.2266(3) 0.40878(4) 0.0218(5) Uani 1 1 d . . . . .
O1D O 0.3569(2) 0.5585(3) 0.35015(4) 0.0231(6) Uani 1 1 d . . . . .
O1E O 0.9086(2) 0.6840(2) 0.48323(4) 0.0218(5) Uani 1 1 d . . . . .
O1A O -0.0332(2) 0.4044(3) 0.31814(4) 0.0240(6) Uani 1 1 d . . . . .
O2C O 0.5667(2) -0.0186(3) 0.42408(4) 0.0242(6) Uani 1 1 d . . . . .
O2B O 0.3399(2) 0.5216(3) 0.24421(4) 0.0245(6) Uani 1 1 d . . . . .
O2E O 0.7504(2) 0.7290(3) 0.40824(5) 0.0279(6) Uani 1 1 d . . . . .
O1C O 0.4098(2) 0.1756(3) 0.48500(4) 0.0254(6) Uani 1 1 d . . . . .
O2A O -0.1517(2) 0.2857(3) 0.24307(5) 0.0270(6) Uani 1 1 d . . . . .
O2D O 0.2268(2) 0.5421(3) 0.42286(5) 0.0311(6) Uani 1 1 d . . . . .
N1F N 0.7928(2) 0.0488(3) 0.38222(5) 0.0169(6) Uani 1 1 d . . . . .
N1B N 0.5627(2) 0.3006(3) 0.21474(5) 0.0200(6) Uani 1 1 d . . . . .
N2F N 0.9628(2) 0.1448(3) 0.37735(5) 0.0158(6) Uani 1 1 d . . . . .
N2E N 0.8262(2) 0.7005(3) 0.44596(5) 0.0173(6) Uani 1 1 d . . . . .
N2D N 0.2948(2) 0.5454(3) 0.38680(5) 0.0190(6) Uani 1 1 d . . . . .
N1C N 0.3246(2) 0.1954(3) 0.44820(5) 0.0188(6) Uani 1 1 d . . . . .
N2B N 0.4180(2) 0.4500(3) 0.21170(5) 0.0190(6) Uani 1 1 d . . . . .
N1E N 0.9754(2) 0.5609(3) 0.45424(5) 0.0194(6) Uani 1 1 d . . . . .
N1D N 0.4587(2) 0.6528(3) 0.38079(5) 0.0168(6) Uani 1 1 d . . . . .
N2C N 0.4860(2) 0.0732(3) 0.45461(5) 0.0176(6) Uani 1 1 d . . . . .
N1A N 0.0555(2) 0.4872(3) 0.28789(5) 0.0211(6) Uani 1 1 d . . . . .
N2A N -0.0872(2) 0.3373(3) 0.28068(5) 0.0192(6) Uani 1 1 d . . . . .
C7E C 0.7675(3) 0.4355(3) 0.37538(6) 0.0165(7) Uani 1 1 d . . . . .
C1E C 0.9680(3) 0.5221(3) 0.43126(6) 0.0180(7) Uani 1 1 d . . . . .
H1E H 1.017737 0.458024 0.426486 0.022 Uiso 1 1 calc R U . . .
C7C C 0.2744(3) -0.0550(3) 0.37645(6) 0.0177(7) Uani 1 1 d . . . . .
C7B C 0.3865(3) 0.2827(4) 0.29136(6) 0.0183(7) Uani 1 1 d . . . . .
C6E C 0.8925(3) 0.5715(3) 0.41498(6) 0.0181(7) Uani 1 1 d . . . . .
C5C C 0.4888(3) 0.0428(3) 0.43080(6) 0.0170(7) Uani 1 1 d . . . . .
C5B C 0.4101(3) 0.4548(3) 0.23612(6) 0.0177(7) Uani 1 1 d . . . . .
C3F C 0.8694(3) 0.0849(3) 0.36690(6) 0.0155(7) Uani 1 1 d . . . . .
C12E C 0.7502(3) 0.3920(4) 0.35221(6) 0.0204(7) Uani 1 1 d . . . . .
H12E H 0.804588 0.404996 0.341533 0.024 Uiso 1 1 calc R U . . .
C5E C 0.8177(3) 0.6719(3) 0.42188(6) 0.0189(7) Uani 1 1 d . . . . .
C8D C 0.5516(3) 0.4431(4) 0.44563(6) 0.0216(8) Uani 1 1 d . . . . .
H8D H 0.510026 0.433336 0.430918 0.026 Uiso 1 1 calc R U . . .
C3D C 0.3690(3) 0.5839(3) 0.37108(6) 0.0177(7) Uani 1 1 d . . . . .
C3E C 0.9035(3) 0.6503(3) 0.46269(6) 0.0163(7) Uani 1 1 d . . . . .
C8F C 1.0236(3) 0.0359(3) 0.45841(6) 0.0165(7) Uani 1 1 d . . . . .
C5D C 0.2994(3) 0.5763(3) 0.41084(6) 0.0201(7) Uani 1 1 d . . . . .
C5F C 0.9829(3) 0.1722(3) 0.40146(6) 0.0168(7) Uani 1 1 d . . . . .
C9F C 1.0471(3) -0.0715(4) 0.44474(6) 0.0202(7) Uani 1 1 d . . . . .
H9F H 1.006781 -0.085946 0.430015 0.024 Uiso 1 1 calc R U . . .
C6C C 0.3978(3) 0.0918(4) 0.41566(6) 0.0185(7) Uani 1 1 d . . . . .
C1B C 0.5626(3) 0.3032(4) 0.23868(6) 0.0196(7) Uani 1 1 d . . . . .
H1B H 0.614263 0.251167 0.247829 0.024 Uiso 1 1 calc R U . . .
C8E C 0.6896(3) 0.4122(3) 0.39114(6) 0.0200(7) Uani 1 1 d . . . . .
H8E H 0.702065 0.439079 0.407102 0.024 Uiso 1 1 calc R U . . .
C1F C 0.8080(3) 0.0698(3) 0.40584(6) 0.0176(7) Uani 1 1 d . . . . .
H1F H 0.753879 0.040602 0.415611 0.021 Uiso 1 1 calc R U . . .
C13F C 1.0811(3) 0.0559(4) 0.48029(6) 0.0218(8) Uani 1 1 d . . . . .
H13F H 1.064909 0.128882 0.489767 0.026 Uiso 1 1 calc R U . . .
C5A C -0.0827(3) 0.3425(4) 0.25618(6) 0.0200(7) Uani 1 1 d . . . . .
C3A C -0.0219(3) 0.4091(3) 0.29704(6) 0.0192(7) Uani 1 1 d . . . . .
C3B C 0.4955(3) 0.3811(4) 0.20032(6) 0.0191(7) Uani 1 1 d . . . . .
C12D C 0.5912(3) 0.5600(4) 0.48197(6) 0.0221(8) Uani 1 1 d . . . . .
H12D H 0.576893 0.630923 0.492094 0.026 Uiso 1 1 calc R U . . .
C8C C 0.2050(3) -0.0958(4) 0.39284(6) 0.0231(8) Uani 1 1 d . . . . .
H8C H 0.218509 -0.071558 0.408917 0.028 Uiso 1 1 calc R U . . .
C6D C 0.3971(3) 0.6471(3) 0.41931(6) 0.0183(7) Uani 1 1 d . . . . .
C6B C 0.4919(3) 0.3767(4) 0.24980(6) 0.0200(7) Uani 1 1 d . . . . .
C2F C 0.6949(3) -0.0189(4) 0.37178(6) 0.0222(8) Uani 1 1 d . . . . .
H2FA H 0.656091 0.038302 0.360062 0.033 Uiso 1 1 calc R U . . .
H2FB H 0.646985 -0.040035 0.384167 0.033 Uiso 1 1 calc R U . . .
H2FC H 0.716350 -0.099944 0.364157 0.033 Uiso 1 1 calc R U . . .
C6A C 0.0070(3) 0.4202(4) 0.24861(6) 0.0206(7) Uani 1 1 d . . . . .
C6F C 0.8980(3) 0.1310(3) 0.41585(6) 0.0175(7) Uani 1 1 d . . . . .
C7D C 0.5318(3) 0.5476(4) 0.46020(6) 0.0181(7) Uani 1 1 d . . . . .
C7A C 0.1194(3) 0.3018(4) 0.20925(6) 0.0203(7) Uani 1 1 d . . . . .
C1D C 0.4714(3) 0.6829(3) 0.40420(6) 0.0171(7) Uani 1 1 d . . . . .
H1D H 0.534193 0.730563 0.410091 0.020 Uiso 1 1 calc R U . . .
C3C C 0.4071(3) 0.1491(3) 0.46417(6) 0.0181(7) Uani 1 1 d . . . . .
C8A C 0.1680(3) 0.2169(4) 0.22613(6) 0.0240(8) Uani 1 1 d . . . . .
H8A H 0.151597 0.222679 0.242101 0.029 Uiso 1 1 calc R U . . .
C1C C 0.3218(3) 0.1678(4) 0.42480(6) 0.0208(8) Uani 1 1 d . . . . .
H1C H 0.264412 0.203210 0.414521 0.025 Uiso 1 1 calc R U . . .
C12C C 0.2564(3) -0.0923(4) 0.35311(6) 0.0246(8) Uani 1 1 d . . . . .
H12C H 0.305994 -0.066896 0.342005 0.030 Uiso 1 1 calc R U . . .
C9C C 0.1152(3) -0.1727(4) 0.38561(6) 0.0240(8) Uani 1 1 d . . . . .
H9C H 0.067445 -0.201477 0.396844 0.029 Uiso 1 1 calc R U . . .
C9E C 0.5929(3) 0.3491(4) 0.38337(7) 0.0259(8) Uani 1 1 d . . . . .
H9E H 0.539287 0.333477 0.394123 0.031 Uiso 1 1 calc R U . . .
C4F C 1.0458(3) 0.1804(4) 0.36148(6) 0.0216(8) Uani 1 1 d . . . . .
H4FA H 1.050230 0.111746 0.349543 0.032 Uiso 1 1 calc R U . . .
H4FB H 1.116655 0.189275 0.370535 0.032 Uiso 1 1 calc R U . . .
H4FC H 1.026055 0.263865 0.353727 0.032 Uiso 1 1 calc R U . . .
C11E C 0.6536(3) 0.3299(4) 0.34483(6) 0.0250(8) Uani 1 1 d . . . . .
H11E H 0.641673 0.301286 0.328952 0.030 Uiso 1 1 calc R U . . .
C12A C 0.1427(3) 0.2918(4) 0.18590(6) 0.0252(8) Uani 1 1 d . . . . .
H12A H 0.108730 0.349679 0.174451 0.030 Uiso 1 1 calc R U . . .
C10E C 0.5738(3) 0.3087(4) 0.36020(7) 0.0260(8) Uani 1 1 d . . . . .
H10E H 0.507106 0.267140 0.354932 0.031 Uiso 1 1 calc R U . . .
C1A C 0.0701(3) 0.4899(4) 0.26449(6) 0.0214(8) Uani 1 1 d . . . . .
H1A H 0.126721 0.542796 0.259181 0.026 Uiso 1 1 calc R U . . .
C4D C 0.2036(3) 0.4640(4) 0.37663(7) 0.0290(9) Uani 1 1 d . . . . .
H4DA H 0.156921 0.516620 0.365483 0.044 Uiso 1 1 calc R U . . .
H4DB H 0.160828 0.432502 0.389258 0.044 Uiso 1 1 calc R U . . .
H4DC H 0.232523 0.388930 0.368393 0.044 Uiso 1 1 calc R U . . .
C4C C 0.5778(3) 0.0284(4) 0.47088(6) 0.0246(8) Uani 1 1 d . . . . .
H4CA H 0.572180 -0.066484 0.473239 0.037 Uiso 1 1 calc R U . . .
H4CB H 0.575444 0.073392 0.486038 0.037 Uiso 1 1 calc R U . . .
H4CC H 0.646709 0.048634 0.464193 0.037 Uiso 1 1 calc R U . . .
C4E C 0.7534(3) 0.8009(4) 0.45458(7) 0.0230(8) Uani 1 1 d . . . . .
H4EA H 0.792678 0.884322 0.456511 0.035 Uiso 1 1 calc R U . . .
H4EB H 0.729196 0.773228 0.469781 0.035 Uiso 1 1 calc R U . . .
H4EC H 0.689882 0.811891 0.443201 0.035 Uiso 1 1 calc R U . . .
C8B C 0.3538(3) 0.1716(4) 0.27873(7) 0.0259(8) Uani 1 1 d . . . . .
H8B H 0.389257 0.147500 0.265168 0.031 Uiso 1 1 calc R U . . .
C2D C 0.5426(3) 0.6886(4) 0.36507(6) 0.0235(8) Uani 1 1 d . . . . .
H2DA H 0.555843 0.614374 0.354758 0.035 Uiso 1 1 calc R U . . .
H2DB H 0.610335 0.711174 0.374482 0.035 Uiso 1 1 calc R U . . .
H2DC H 0.517714 0.764330 0.355472 0.035 Uiso 1 1 calc R U . . .
C4A C -0.1739(3) 0.2602(4) 0.29009(7) 0.0248(8) Uani 1 1 d . . . . .
H4AA H -0.233892 0.318373 0.293568 0.037 Uiso 1 1 calc R U . . .
H4AB H -0.145196 0.215913 0.304566 0.037 Uiso 1 1 calc R U . . .
H4AC H -0.200651 0.194567 0.278435 0.037 Uiso 1 1 calc R U . . .
C10D C 0.6928(3) 0.3654(4) 0.47407(7) 0.0268(9) Uani 1 1 d . . . . .
H10D H 0.748689 0.304089 0.478715 0.032 Uiso 1 1 calc R U . . .
C9A C 0.2410(3) 0.1236(4) 0.21913(7) 0.0284(9) Uani 1 1 d . . . . .
H9A H 0.275001 0.065451 0.230513 0.034 Uiso 1 1 calc R U . . .
C10F C 1.1291(3) -0.1572(4) 0.45257(6) 0.0245(8) Uani 1 1 d . . . . .
H10F H 1.146056 -0.229795 0.443058 0.029 Uiso 1 1 calc R U . . .
C2C C 0.2455(3) 0.2863(4) 0.45717(7) 0.0248(8) Uani 1 1 d . . . . .
H2CA H 0.228850 0.258612 0.472960 0.037 Uiso 1 1 calc R U . . .
H2CB H 0.178448 0.285961 0.446614 0.037 Uiso 1 1 calc R U . . .
H2CC H 0.276307 0.374966 0.457948 0.037 Uiso 1 1 calc R U . . .
C2B C 0.6438(3) 0.2225(4) 0.20336(7) 0.0288(9) Uani 1 1 d . . . . .
H2BA H 0.704178 0.279165 0.199532 0.043 Uiso 1 1 calc R U . . .
H2BB H 0.609591 0.183324 0.188863 0.043 Uiso 1 1 calc R U . . .
H2BC H 0.671624 0.152775 0.214074 0.043 Uiso 1 1 calc R U . . .
C9D C 0.6325(3) 0.3524(4) 0.45257(6) 0.0255(8) Uani 1 1 d . . . . .
H9D H 0.646468 0.281198 0.442495 0.031 Uiso 1 1 calc R U . . .
C11F C 1.1867(3) -0.1380(4) 0.47421(7) 0.0275(9) Uani 1 1 d . . . . .
H11F H 1.242880 -0.197414 0.479542 0.033 Uiso 1 1 calc R U . . .
C2A C 0.1163(3) 0.5776(4) 0.30435(7) 0.0289(9) Uani 1 1 d . . . . .
H2AA H 0.070287 0.602939 0.316842 0.043 Uiso 1 1 calc R U . . .
H2AB H 0.136889 0.656066 0.295817 0.043 Uiso 1 1 calc R U . . .
H2AC H 0.182178 0.533854 0.311322 0.043 Uiso 1 1 calc R U . . .
C7F C 0.2650(3) 0.1137(4) 0.19603(7) 0.0278(9) Uani 1 1 d . . . . .
H7F H 0.315426 0.049607 0.191591 0.033 Uiso 1 1 calc R U . . .
C12F C 1.1626(3) -0.0326(4) 0.48802(6) 0.0262(8) Uani 1 1 d . . . . .
H12F H 1.201811 -0.020309 0.502928 0.031 Uiso 1 1 calc R U . . .
C4B C 0.3428(3) 0.5322(4) 0.19700(7) 0.0325(10) Uani 1 1 d . . . . .
H4BA H 0.269161 0.523623 0.202194 0.049 Uiso 1 1 calc R U . . .
H4BB H 0.342622 0.504299 0.180541 0.049 Uiso 1 1 calc R U . . .
H4BC H 0.366195 0.624019 0.198413 0.049 Uiso 1 1 calc R U . . .
C11A C 0.2152(3) 0.1977(4) 0.17925(7) 0.0289(9) Uani 1 1 d . . . . .
H11A H 0.230934 0.190577 0.163246 0.035 Uiso 1 1 calc R U . . .
C10C C 0.0946(3) -0.2078(4) 0.36210(7) 0.0288(9) Uani 1 1 d . . . . .
H10C H 0.032405 -0.259180 0.357156 0.035 Uiso 1 1 calc R U . . .
C11D C 0.6705(3) 0.4695(4) 0.48882(7) 0.0283(9) Uani 1 1 d . . . . .
H11D H 0.710466 0.478060 0.503739 0.034 Uiso 1 1 calc R U . . .
C9B C 0.2696(4) 0.0960(4) 0.28589(7) 0.0317(9) Uani 1 1 d . . . . .
H9B H 0.247069 0.019544 0.277264 0.038 Uiso 1 1 calc R U . . .
C11C C 0.1653(4) -0.1673(4) 0.34606(7) 0.0332(10) Uani 1 1 d . . . . .
H11C H 0.151607 -0.190892 0.329952 0.040 Uiso 1 1 calc R U . . .
C12B C 0.3367(3) 0.3183(4) 0.31123(7) 0.0310(9) Uani 1 1 d . . . . .
H12B H 0.360077 0.394006 0.319964 0.037 Uiso 1 1 calc R U . . .
C2E C 1.0639(3) 0.5111(4) 0.47062(6) 0.0271(9) Uani 1 1 d . . . . .
H2EA H 1.045545 0.422810 0.475846 0.041 Uiso 1 1 calc R U . . .
H2EB H 1.073894 0.569494 0.484297 0.041 Uiso 1 1 calc R U . . .
H2EC H 1.131580 0.507641 0.462685 0.041 Uiso 1 1 calc R U . . .
C10B C 0.2181(4) 0.1312(5) 0.30551(7) 0.0402(11) Uani 1 1 d . . . . .
H10B H 0.159420 0.079873 0.310333 0.048 Uiso 1 1 calc R U . . .
C11B C 0.2524(4) 0.2421(6) 0.31822(8) 0.0483(14) Uani 1 1 d . . . . .
H11B H 0.217401 0.265846 0.331862 0.058 Uiso 1 1 calc R U . . .
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'
O O 0.0492 0.0322 '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
-2 0 37 0.1770
-1 6 18 0.0958
1 6 -20 0.0916
1 -6 -7 0.1166
-1 -6 18 0.1191
4 6 8 0.0955
8 0 -4 0.0588
-8 0 4 0.0625
-6 4 9 0.0959
-7 0 22 0.0723
-5 -4 -8 0.0983
-1 -1 -36 0.0699
5 -4 -18 0.1064
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
C6F Se1F C8F 100.02(14) . . ?
C6E Se1E C7E 102.42(14) . . ?
C6B Se1B C7B 101.16(15) . . ?
C6A Se1A C7A 102.63(15) . . ?
C6D Se1D C7D 99.61(15) . . ?
C6C Se1C C7C 103.13(15) . . ?
C3F N1F C2F 116.5(3) . . ?
C1F N1F C3F 122.4(3) . . ?
C1F N1F C2F 121.0(3) . . ?
C1B N1B C3B 122.1(3) . . ?
C1B N1B C2B 120.6(3) . . ?
C3B N1B C2B 117.0(3) . . ?
C3F N2F C5F 125.4(3) . . ?
C3F N2F C4F 116.0(3) . . ?
C5F N2F C4F 118.6(3) . . ?
C5E N2E C4E 118.4(3) . . ?
C3E N2E C5E 126.0(3) . . ?
C3E N2E C4E 115.4(3) . . ?
C3D N2D C5D 126.2(3) . . ?
C3D N2D C4D 115.2(3) . . ?
C5D N2D C4D 118.6(3) . . ?
C3C N1C C2C 117.2(3) . . ?
C1C N1C C3C 122.0(3) . . ?
C1C N1C C2C 120.6(3) . . ?
C5B N2B C4B 117.2(3) . . ?
C3B N2B C5B 126.0(3) . . ?
C3B N2B C4B 116.7(3) . . ?
C1E N1E C3E 122.1(3) . . ?
C1E N1E C2E 119.9(3) . . ?
C3E N1E C2E 118.0(3) . . ?
C3D N1D C2D 117.4(3) . . ?
C1D N1D C3D 121.8(3) . . ?
C1D N1D C2D 120.7(3) . . ?
C5C N2C C4C 117.7(3) . . ?
C3C N2C C5C 125.4(3) . . ?
C3C N2C C4C 116.8(3) . . ?
C3A N1A C2A 116.9(3) . . ?
C1A N1A C3A 122.3(3) . . ?
C1A N1A C2A 120.6(3) . . ?
C5A N2A C4A 118.4(3) . . ?
C3A N2A C5A 125.5(3) . . ?
C3A N2A C4A 115.9(3) . . ?
C12E C7E Se1E 115.4(3) . . ?
C8E C7E Se1E 124.6(3) . . ?
C8E C7E C12E 120.0(3) . . ?
N1E C1E H1E 118.7 . . ?
C6E C1E N1E 122.5(3) . . ?
C6E C1E H1E 118.7 . . ?
C8C C7C Se1C 125.3(3) . . ?
C8C C7C C12C 120.6(3) . . ?
C12C C7C Se1C 114.0(3) . . ?
C8B C7B Se1B 122.4(3) . . ?
C12B C7B Se1B 116.7(3) . . ?
C12B C7B C8B 120.8(4) . . ?
C1E C6E Se1E 118.8(3) . . ?
C1E C6E C5E 119.4(3) . . ?
C5E C6E Se1E 121.1(3) . . ?
O2C C5C N2C 119.8(3) . . ?
O2C C5C C6C 125.1(3) . . ?
N2C C5C C6C 115.1(3) . . ?
O2B C5B N2B 120.2(3) . . ?
O2B C5B C6B 125.6(3) . . ?
N2B C5B C6B 114.2(3) . . ?
O1F C3F N1F 122.1(3) . . ?
O1F C3F N2F 122.5(3) . . ?
N1F C3F N2F 115.3(3) . . ?
C7E C12E H12E 120.2 . . ?
C11E C12E C7E 119.7(3) . . ?
C11E C12E H12E 120.2 . . ?
O2E C5E N2E 120.7(3) . . ?
O2E C5E C6E 124.7(3) . . ?
N2E C5E C6E 114.6(3) . . ?
C7D C8D H8D 120.1 . . ?
C7D C8D C9D 119.8(3) . . ?
C9D C8D H8D 120.1 . . ?
O1D C3D N2D 122.5(3) . . ?
O1D C3D N1D 121.9(3) . . ?
N1D C3D N2D 115.6(3) . . ?
O1E C3E N2E 122.3(3) . . ?
O1E C3E N1E 122.5(3) . . ?
N1E C3E N2E 115.2(3) . . ?
C9F C8F Se1F 123.0(3) . . ?
C9F C8F C13F 120.2(3) . . ?
C13F C8F Se1F 116.8(3) . . ?
O2D C5D N2D 120.8(3) . . ?
O2D C5D C6D 125.5(3) . . ?
N2D C5D C6D 113.8(3) . . ?
O2F C5F N2F 119.9(3) . . ?
O2F C5F C6F 125.2(3) . . ?
N2F C5F C6F 114.9(3) . . ?
C8F C9F H9F 120.1 . . ?
C10F C9F C8F 119.9(3) . . ?
C10F C9F H9F 120.1 . . ?
C5C C6C Se1C 118.6(3) . . ?
C1C C6C Se1C 121.5(3) . . ?
C1C C6C C5C 119.7(3) . . ?
N1B C1B H1B 118.8 . . ?
C6B C1B N1B 122.4(3) . . ?
C6B C1B H1B 118.8 . . ?
C7E C8E H8E 120.3 . . ?
C7E C8E C9E 119.4(3) . . ?
C9E C8E H8E 120.3 . . ?
N1F C1F H1F 119.0 . . ?
C6F C1F N1F 122.0(3) . . ?
C6F C1F H1F 119.0 . . ?
C8F C13F H13F 120.5 . . ?
C12F C13F C8F 119.1(3) . . ?
C12F C13F H13F 120.5 . . ?
O2A C5A N2A 120.3(3) . . ?
O2A C5A C6A 125.5(3) . . ?
N2A C5A C6A 114.2(3) . . ?
O1A C3A N1A 122.2(3) . . ?
O1A C3A N2A 122.2(3) . . ?
N1A C3A N2A 115.6(3) . . ?
O1B C3B N1B 122.0(3) . . ?
O1B C3B N2B 123.0(3) . . ?
N1B C3B N2B 115.0(3) . . ?
C7D C12D H12D 120.0 . . ?
C11D C12D H12D 120.0 . . ?
C11D C12D C7D 120.0(3) . . ?
C7C C8C H8C 120.3 . . ?
C7C C8C C9C 119.4(3) . . ?
C9C C8C H8C 120.3 . . ?
C5D C6D Se1D 119.4(3) . . ?
C1D C6D Se1D 120.1(3) . . ?
C1D C6D C5D 120.4(3) . . ?
C5B C6B Se1B 119.5(3) . . ?
C1B C6B Se1B 120.4(3) . . ?
C1B C6B C5B 119.8(3) . . ?
N1F C2F H2FA 109.5 . . ?
N1F C2F H2FB 109.5 . . ?
N1F C2F H2FC 109.5 . . ?
H2FA C2F H2FB 109.5 . . ?
H2FA C2F H2FC 109.5 . . ?
H2FB C2F H2FC 109.5 . . ?
C5A C6A Se1A 119.5(3) . . ?
C1A C6A Se1A 120.1(3) . . ?
C1A C6A C5A 119.9(3) . . ?
C5F C6F Se1F 120.0(2) . . ?
C1F C6F Se1F 120.1(3) . . ?
C1F C6F C5F 120.0(3) . . ?
C8D C7D Se1D 123.5(3) . . ?
C8D C7D C12D 119.9(3) . . ?
C12D C7D Se1D 116.6(3) . . ?
C8A C7A Se1A 124.5(3) . . ?
C12A C7A Se1A 115.1(3) . . ?
C12A C7A C8A 120.4(3) . . ?
N1D C1D H1D 119.0 . . ?
C6D C1D N1D 122.1(3) . . ?
C6D C1D H1D 119.0 . . ?
O1C C3C N1C 121.6(3) . . ?
O1C C3C N2C 123.0(3) . . ?
N2C C3C N1C 115.4(3) . . ?
C7A C8A H8A 120.7 . . ?
C9A C8A C7A 118.6(3) . . ?
C9A C8A H8A 120.7 . . ?
N1C C1C H1C 118.9 . . ?
C6C C1C N1C 122.2(3) . . ?
C6C C1C H1C 118.9 . . ?
C7C C12C H12C 120.3 . . ?
C7C C12C C11C 119.4(3) . . ?
C11C C12C H12C 120.3 . . ?
C8C C9C H9C 119.7 . . ?
C8C C9C C10C 120.6(3) . . ?
C10C C9C H9C 119.7 . . ?
C8E C9E H9E 119.5 . . ?
C10E C9E C8E 120.9(3) . . ?
C10E C9E H9E 119.5 . . ?
N2F C4F H4FA 109.5 . . ?
N2F C4F H4FB 109.5 . . ?
N2F C4F H4FC 109.5 . . ?
H4FA C4F H4FB 109.5 . . ?
H4FA C4F H4FC 109.5 . . ?
H4FB C4F H4FC 109.5 . . ?
C12E C11E H11E 119.5 . . ?
C12E C11E C10E 121.0(3) . . ?
C10E C11E H11E 119.5 . . ?
C7A C12A H12A 119.9 . . ?
C11A C12A C7A 120.1(4) . . ?
C11A C12A H12A 119.9 . . ?
C9E C10E C11E 118.9(4) . . ?
C9E C10E H10E 120.6 . . ?
C11E C10E H10E 120.6 . . ?
N1A C1A H1A 118.9 . . ?
C6A C1A N1A 122.2(3) . . ?
C6A C1A H1A 118.9 . . ?
N2D C4D H4DA 109.5 . . ?
N2D C4D H4DB 109.5 . . ?
N2D C4D H4DC 109.5 . . ?
H4DA C4D H4DB 109.5 . . ?
H4DA C4D H4DC 109.5 . . ?
H4DB C4D H4DC 109.5 . . ?
N2C C4C H4CA 109.5 . . ?
N2C C4C H4CB 109.5 . . ?
N2C C4C H4CC 109.5 . . ?
H4CA C4C H4CB 109.5 . . ?
H4CA C4C H4CC 109.5 . . ?
H4CB C4C H4CC 109.5 . . ?
N2E C4E H4EA 109.5 . . ?
N2E C4E H4EB 109.5 . . ?
N2E C4E H4EC 109.5 . . ?
H4EA C4E H4EB 109.5 . . ?
H4EA C4E H4EC 109.5 . . ?
H4EB C4E H4EC 109.5 . . ?
C7B C8B H8B 120.1 . . ?
C9B C8B C7B 119.8(4) . . ?
C9B C8B H8B 120.1 . . ?
N1D C2D H2DA 109.5 . . ?
N1D C2D H2DB 109.5 . . ?
N1D C2D H2DC 109.5 . . ?
H2DA C2D H2DB 109.5 . . ?
H2DA C2D H2DC 109.5 . . ?
H2DB C2D H2DC 109.5 . . ?
N2A C4A H4AA 109.5 . . ?
N2A C4A H4AB 109.5 . . ?
N2A C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C9D C10D H10D 120.4 . . ?
C9D C10D C11D 119.2(4) . . ?
C11D C10D H10D 120.4 . . ?
C8A C9A H9A 119.4 . . ?
C7F C9A C8A 121.3(4) . . ?
C7F C9A H9A 119.4 . . ?
C9F C10F H10F 119.9 . . ?
C9F C10F C11F 120.3(4) . . ?
C11F C10F H10F 119.9 . . ?
N1C C2C H2CA 109.5 . . ?
N1C C2C H2CB 109.5 . . ?
N1C C2C H2CC 109.5 . . ?
H2CA C2C H2CB 109.5 . . ?
H2CA C2C H2CC 109.5 . . ?
H2CB C2C H2CC 109.5 . . ?
N1B C2B H2BA 109.5 . . ?
N1B C2B H2BB 109.5 . . ?
N1B C2B H2BC 109.5 . . ?
H2BA C2B H2BB 109.5 . . ?
H2BA C2B H2BC 109.5 . . ?
H2BB C2B H2BC 109.5 . . ?
C8D C9D H9D 119.8 . . ?
C10D C9D C8D 120.4(4) . . ?
C10D C9D H9D 119.8 . . ?
C10F C11F H11F 120.0 . . ?
C12F C11F C10F 120.0(3) . . ?
C12F C11F H11F 120.0 . . ?
N1A C2A H2AA 109.5 . . ?
N1A C2A H2AB 109.5 . . ?
N1A C2A H2AC 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
C9A C7F H7F 120.1 . . ?
C9A C7F C11A 119.8(4) . . ?
C11A C7F H7F 120.1 . . ?
C13F C12F H12F 119.7 . . ?
C11F C12F C13F 120.5(3) . . ?
C11F C12F H12F 119.7 . . ?
N2B C4B H4BA 109.5 . . ?
N2B C4B H4BB 109.5 . . ?
N2B C4B H4BC 109.5 . . ?
H4BA C4B H4BB 109.5 . . ?
H4BA C4B H4BC 109.5 . . ?
H4BB C4B H4BC 109.5 . . ?
C12A C11A C7F 119.8(4) . . ?
C12A C11A H11A 120.1 . . ?
C7F C11A H11A 120.1 . . ?
C9C C10C H10C 120.4 . . ?
C11C C10C C9C 119.2(4) . . ?
C11C C10C H10C 120.4 . . ?
C12D C11D C10D 120.6(3) . . ?
C12D C11D H11D 119.7 . . ?
C10D C11D H11D 119.7 . . ?
C8B C9B H9B 120.0 . . ?
C10B C9B C8B 120.1(4) . . ?
C10B C9B H9B 120.0 . . ?
C12C C11C H11C 119.6 . . ?
C10C C11C C12C 120.9(4) . . ?
C10C C11C H11C 119.6 . . ?
C7B C12B H12B 120.5 . . ?
C7B C12B C11B 119.0(4) . . ?
C11B C12B H12B 120.5 . . ?
N1E C2E H2EA 109.5 . . ?
N1E C2E H2EB 109.5 . . ?
N1E C2E H2EC 109.5 . . ?
H2EA C2E H2EB 109.5 . . ?
H2EA C2E H2EC 109.5 . . ?
H2EB C2E H2EC 109.5 . . ?
C9B C10B H10B 120.2 . . ?
C9B C10B C11B 119.7(4) . . ?
C11B C10B H10B 120.2 . . ?
C12B C11B C10B 120.7(4) . . ?
C12B C11B H11B 119.7 . . ?
C10B C11B H11B 119.7 . . ?
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
Se1F C8F 1.926(3) . ?
Se1F C6F 1.899(3) . ?
Se1E C7E 1.911(3) . ?
Se1E C6E 1.895(3) . ?
Se1B C7B 1.927(4) . ?
Se1B C6B 1.893(4) . ?
Se1A C6A 1.903(4) . ?
Se1A C7A 1.921(4) . ?
Se1D C6D 1.904(3) . ?
Se1D C7D 1.926(4) . ?
Se1C C7C 1.920(4) . ?
Se1C C6C 1.904(3) . ?
O1F C3F 1.211(4) . ?
O1B C3B 1.210(4) . ?
O2F C5F 1.229(4) . ?
O1D C3D 1.218(4) . ?
O1E C3E 1.216(4) . ?
O1A C3A 1.222(4) . ?
O2C C5C 1.232(4) . ?
O2B C5B 1.220(4) . ?
O2E C5E 1.234(4) . ?
O1C C3C 1.215(4) . ?
O2A C5A 1.229(4) . ?
O2D C5D 1.221(4) . ?
N1F C3F 1.386(4) . ?
N1F C1F 1.360(4) . ?
N1F C2F 1.470(4) . ?
N1B C1B 1.364(4) . ?
N1B C3B 1.386(4) . ?
N1B C2B 1.468(4) . ?
N2F C3F 1.391(4) . ?
N2F C5F 1.404(4) . ?
N2F C4F 1.465(4) . ?
N2E C5E 1.398(5) . ?
N2E C3E 1.387(4) . ?
N2E C4E 1.470(4) . ?
N2D C3D 1.388(4) . ?
N2D C5D 1.401(5) . ?
N2D C4D 1.474(5) . ?
N1C C3C 1.388(4) . ?
N1C C1C 1.360(5) . ?
N1C C2C 1.465(4) . ?
N2B C5B 1.403(4) . ?
N2B C3B 1.387(4) . ?
N2B C4B 1.460(4) . ?
N1E C1E 1.363(4) . ?
N1E C3E 1.384(4) . ?
N1E C2E 1.465(4) . ?
N1D C3D 1.384(4) . ?
N1D C1D 1.365(4) . ?
N1D C2D 1.467(4) . ?
N2C C5C 1.394(4) . ?
N2C C3C 1.388(4) . ?
N2C C4C 1.473(4) . ?
N1A C3A 1.376(5) . ?
N1A C1A 1.360(5) . ?
N1A C2A 1.473(5) . ?
N2A C5A 1.402(5) . ?
N2A C3A 1.387(4) . ?
N2A C4A 1.462(4) . ?
C7E C12E 1.392(5) . ?
C7E C8E 1.387(5) . ?
C1E H1E 0.9500 . ?
C1E C6E 1.355(5) . ?
C7C C8C 1.381(5) . ?
C7C C12C 1.383(5) . ?
C7B C8B 1.384(5) . ?
C7B C12B 1.379(5) . ?
C6E C5E 1.452(5) . ?
C5C C6C 1.444(5) . ?
C5B C6B 1.457(5) . ?
C12E H12E 0.9500 . ?
C12E C11E 1.381(5) . ?
C8D H8D 0.9500 . ?
C8D C7D 1.384(5) . ?
C8D C9D 1.392(5) . ?
C8F C9F 1.387(5) . ?
C8F C13F 1.396(5) . ?
C5D C6D 1.450(5) . ?
C5F C6F 1.442(5) . ?
C9F H9F 0.9500 . ?
C9F C10F 1.381(5) . ?
C6C C1C 1.352(5) . ?
C1B H1B 0.9500 . ?
C1B C6B 1.345(5) . ?
C8E H8E 0.9500 . ?
C8E C9E 1.392(5) . ?
C1F H1F 0.9500 . ?
C1F C6F 1.356(5) . ?
C13F H13F 0.9500 . ?
C13F C12F 1.393(5) . ?
C5A C6A 1.452(5) . ?
C12D H12D 0.9500 . ?
C12D C7D 1.392(5) . ?
C12D C11D 1.376(5) . ?
C8C H8C 0.9500 . ?
C8C C9C 1.389(5) . ?
C6D C1D 1.356(5) . ?
C2F H2FA 0.9800 . ?
C2F H2FB 0.9800 . ?
C2F H2FC 0.9800 . ?
C6A C1A 1.345(5) . ?
C7A C8A 1.391(5) . ?
C7A C12A 1.387(5) . ?
C1D H1D 0.9500 . ?
C8A H8A 0.9500 . ?
C8A C9A 1.389(5) . ?
C1C H1C 0.9500 . ?
C12C H12C 0.9500 . ?
C12C C11C 1.388(5) . ?
C9C H9C 0.9500 . ?
C9C C10C 1.390(5) . ?
C9E H9E 0.9500 . ?
C9E C10E 1.384(5) . ?
C4F H4FA 0.9800 . ?
C4F H4FB 0.9800 . ?
C4F H4FC 0.9800 . ?
C11E H11E 0.9500 . ?
C11E C10E 1.385(5) . ?
C12A H12A 0.9500 . ?
C12A C11A 1.385(6) . ?
C10E H10E 0.9500 . ?
C1A H1A 0.9500 . ?
C4D H4DA 0.9800 . ?
C4D H4DB 0.9800 . ?
C4D H4DC 0.9800 . ?
C4C H4CA 0.9800 . ?
C4C H4CB 0.9800 . ?
C4C H4CC 0.9800 . ?
C4E H4EA 0.9800 . ?
C4E H4EB 0.9800 . ?
C4E H4EC 0.9800 . ?
C8B H8B 0.9500 . ?
C8B C9B 1.380(6) . ?
C2D H2DA 0.9800 . ?
C2D H2DB 0.9800 . ?
C2D H2DC 0.9800 . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
C10D H10D 0.9500 . ?
C10D C9D 1.385(5) . ?
C10D C11D 1.395(6) . ?
C9A H9A 0.9500 . ?
C9A C7F 1.376(5) . ?
C10F H10F 0.9500 . ?
C10F C11F 1.384(5) . ?
C2C H2CA 0.9800 . ?
C2C H2CB 0.9800 . ?
C2C H2CC 0.9800 . ?
C2B H2BA 0.9800 . ?
C2B H2BB 0.9800 . ?
C2B H2BC 0.9800 . ?
C9D H9D 0.9500 . ?
C11F H11F 0.9500 . ?
C11F C12F 1.378(6) . ?
C2A H2AA 0.9800 . ?
C2A H2AB 0.9800 . ?
C2A H2AC 0.9800 . ?
C7F H7F 0.9500 . ?
C7F C11A 1.387(6) . ?
C12F H12F 0.9500 . ?
C4B H4BA 0.9800 . ?
C4B H4BB 0.9800 . ?
C4B H4BC 0.9800 . ?
C11A H11A 0.9500 . ?
C10C H10C 0.9500 . ?
C10C C11C 1.376(6) . ?
C11D H11D 0.9500 . ?
C9B H9B 0.9500 . ?
C9B C10B 1.377(6) . ?
C11C H11C 0.9500 . ?
C12B H12B 0.9500 . ?
C12B C11B 1.381(6) . ?
C2E H2EA 0.9800 . ?
C2E H2EB 0.9800 . ?
C2E H2EC 0.9800 . ?
C10B H10B 0.9500 . ?
C10B C11B 1.389(7) . ?
C11B H11B 0.9500 . ?
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
Se1F C8F C9F C10F 179.0(3) . . . . ?
Se1F C8F C13F C12F -179.8(3) . . . . ?
Se1E C7E C12E C11E -177.0(3) . . . . ?
Se1E C7E C8E C9E 177.2(3) . . . . ?
Se1E C6E C5E O2E 5.2(5) . . . . ?
Se1E C6E C5E N2E -175.4(2) . . . . ?
Se1B C7B C8B C9B 178.4(3) . . . . ?
Se1B C7B C12B C11B -178.7(4) . . . . ?
Se1A C6A C1A N1A 173.7(3) . . . . ?
Se1A C7A C8A C9A -177.0(3) . . . . ?
Se1A C7A C12A C11A 177.5(3) . . . . ?
Se1D C6D C1D N1D 175.5(3) . . . . ?
Se1C C7C C8C C9C 175.3(3) . . . . ?
Se1C C7C C12C C11C -174.6(3) . . . . ?
Se1C C6C C1C N1C -177.0(3) . . . . ?
O2F C5F C6F Se1F 1.1(5) . . . . ?
O2F C5F C6F C1F -178.9(3) . . . . ?
O2C C5C C6C Se1C -0.3(5) . . . . ?
O2C C5C C6C C1C -174.2(4) . . . . ?
O2B C5B C6B Se1B -7.9(5) . . . . ?
O2B C5B C6B C1B 177.5(4) . . . . ?
O2A C5A C6A Se1A 1.0(5) . . . . ?
O2A C5A C6A C1A 172.4(4) . . . . ?
O2D C5D C6D Se1D 5.0(5) . . . . ?
O2D C5D C6D C1D -178.3(4) . . . . ?
N1F C1F C6F Se1F 178.0(3) . . . . ?
N1F C1F C6F C5F -2.0(5) . . . . ?
N1B C1B C6B Se1B -173.1(3) . . . . ?
N1B C1B C6B C5B 1.5(6) . . . . ?
N2F C5F C6F Se1F -179.4(2) . . . . ?
N2F C5F C6F C1F 0.6(5) . . . . ?
N2D C5D C6D Se1D -173.5(2) . . . . ?
N2D C5D C6D C1D 3.1(5) . . . . ?
N2B C5B C6B Se1B 171.3(2) . . . . ?
N2B C5B C6B C1B -3.3(5) . . . . ?
N1E C1E C6E Se1E 172.1(3) . . . . ?
N1E C1E C6E C5E 1.6(5) . . . . ?
N2C C5C C6C Se1C 177.7(2) . . . . ?
N2C C5C C6C C1C 3.9(5) . . . . ?
N2A C5A C6A Se1A -178.0(2) . . . . ?
N2A C5A C6A C1A -6.6(5) . . . . ?
C7E Se1E C6E C1E 117.6(3) . . . . ?
C7E Se1E C6E C5E -72.1(3) . . . . ?
C7E C12E C11E C10E -0.8(6) . . . . ?
C7E C8E C9E C10E 0.4(6) . . . . ?
C1E N1E C3E O1E 179.0(3) . . . . ?
C1E N1E C3E N2E -2.1(5) . . . . ?
C1E C6E C5E O2E 175.5(3) . . . . ?
C1E C6E C5E N2E -5.1(5) . . . . ?
C7C C8C C9C C10C -0.4(6) . . . . ?
C7C C12C C11C C10C -1.8(7) . . . . ?
C7B Se1B C6B C5B 79.5(3) . . . . ?
C7B Se1B C6B C1B -106.0(3) . . . . ?
C7B C8B C9B C10B 0.1(6) . . . . ?
C7B C12B C11B C10B 0.1(8) . . . . ?
C5C N2C C3C O1C -178.1(3) . . . . ?
C5C N2C C3C N1C 1.0(5) . . . . ?
C5C C6C C1C N1C -3.3(5) . . . . ?
C5B N2B C3B O1B -173.8(3) . . . . ?
C5B N2B C3B N1B 6.8(5) . . . . ?
C3F N1F C1F C6F 2.0(5) . . . . ?
C3F N2F C5F O2F -179.5(3) . . . . ?
C3F N2F C5F C6F 1.0(5) . . . . ?
C12E C7E C8E C9E -2.1(5) . . . . ?
C12E C11E C10E C9E -1.0(6) . . . . ?
C5E N2E C3E O1E 176.8(3) . . . . ?
C5E N2E C3E N1E -2.1(5) . . . . ?
C3D N2D C5D O2D 176.6(3) . . . . ?
C3D N2D C5D C6D -4.8(5) . . . . ?
C3D N1D C1D C6D 0.2(5) . . . . ?
C3E N2E C5E O2E -175.0(3) . . . . ?
C3E N2E C5E C6E 5.6(5) . . . . ?
C3E N1E C1E C6E 2.3(5) . . . . ?
C8F Se1F C6F C5F -72.2(3) . . . . ?
C8F Se1F C6F C1F 107.8(3) . . . . ?
C8F C9F C10F C11F 1.2(6) . . . . ?
C8F C13F C12F C11F 0.5(6) . . . . ?
C5D N2D C3D O1D -176.5(3) . . . . ?
C5D N2D C3D N1D 4.0(5) . . . . ?
C5D C6D C1D N1D -1.1(5) . . . . ?
C5F N2F C3F O1F 179.2(3) . . . . ?
C5F N2F C3F N1F -1.1(5) . . . . ?
C9F C8F C13F C12F 0.5(5) . . . . ?
C9F C10F C11F C12F -0.2(6) . . . . ?
C1B N1B C3B O1B 171.9(3) . . . . ?
C1B N1B C3B N2B -8.7(5) . . . . ?
C8E C7E C12E C11E 2.3(5) . . . . ?
C8E C9E C10E C11E 1.2(6) . . . . ?
C1F N1F C3F O1F 179.3(3) . . . . ?
C1F N1F C3F N2F -0.4(5) . . . . ?
C13F C8F C9F C10F -1.4(5) . . . . ?
C5A N2A C3A O1A 176.7(3) . . . . ?
C5A N2A C3A N1A -2.4(5) . . . . ?
C5A C6A C1A N1A 2.3(6) . . . . ?
C3A N1A C1A C6A 2.7(6) . . . . ?
C3A N2A C5A O2A -172.2(3) . . . . ?
C3A N2A C5A C6A 6.8(5) . . . . ?
C3B N1B C1B C6B 4.9(6) . . . . ?
C3B N2B C5B O2B 178.2(3) . . . . ?
C3B N2B C5B C6B -1.0(5) . . . . ?
C8C C7C C12C C11C 2.5(6) . . . . ?
C8C C9C C10C C11C 1.1(6) . . . . ?
C2F N1F C3F O1F 1.7(5) . . . . ?
C2F N1F C3F N2F -178.0(3) . . . . ?
C2F N1F C1F C6F 179.5(3) . . . . ?
C7D C8D C9D C10D 0.5(6) . . . . ?
C7D C12D C11D C10D 0.4(6) . . . . ?
C7A C8A C9A C7F -0.4(6) . . . . ?
C7A C12A C11A C7F -0.3(6) . . . . ?
C1D N1D C3D O1D 179.0(3) . . . . ?
C1D N1D C3D N2D -1.5(5) . . . . ?
C3C N1C C1C C6C 1.3(5) . . . . ?
C3C N2C C5C O2C 175.3(3) . . . . ?
C3C N2C C5C C6C -2.8(5) . . . . ?
C8A C7A C12A C11A -0.5(6) . . . . ?
C8A C9A C7F C11A -0.4(6) . . . . ?
C1C N1C C3C O1C 179.0(3) . . . . ?
C1C N1C C3C N2C 0.0(5) . . . . ?
C12C C7C C8C C9C -1.4(6) . . . . ?
C9C C10C C11C C12C 0.1(7) . . . . ?
C4F N2F C3F O1F -1.2(5) . . . . ?
C4F N2F C3F N1F 178.4(3) . . . . ?
C4F N2F C5F O2F 1.0(5) . . . . ?
C4F N2F C5F C6F -178.5(3) . . . . ?
C12A C7A C8A C9A 0.8(6) . . . . ?
C1A N1A C3A O1A 178.2(3) . . . . ?
C1A N1A C3A N2A -2.6(5) . . . . ?
C4D N2D C3D O1D 3.7(5) . . . . ?
C4D N2D C3D N1D -175.8(3) . . . . ?
C4D N2D C5D O2D -3.6(5) . . . . ?
C4D N2D C5D C6D 175.0(3) . . . . ?
C4C N2C C5C O2C -0.5(5) . . . . ?
C4C N2C C5C C6C -178.7(3) . . . . ?
C4C N2C C3C O1C -2.2(5) . . . . ?
C4C N2C C3C N1C 176.9(3) . . . . ?
C4E N2E C5E O2E -0.4(5) . . . . ?
C4E N2E C5E C6E -179.8(3) . . . . ?
C4E N2E C3E O1E 2.1(5) . . . . ?
C4E N2E C3E N1E -176.8(3) . . . . ?
C8B C7B C12B C11B -0.8(6) . . . . ?
C8B C9B C10B C11B -0.9(7) . . . . ?
C2D N1D C3D O1D -3.1(5) . . . . ?
C2D N1D C3D N2D 176.4(3) . . . . ?
C2D N1D C1D C6D -177.6(3) . . . . ?
C4A N2A C5A O2A 1.6(5) . . . . ?
C4A N2A C5A C6A -179.3(3) . . . . ?
C4A N2A C3A O1A 2.7(5) . . . . ?
C4A N2A C3A N1A -176.4(3) . . . . ?
C9A C7F C11A C12A 0.7(6) . . . . ?
C10F C11F C12F C13F -0.6(6) . . . . ?
C2C N1C C3C O1C 4.8(5) . . . . ?
C2C N1C C3C N2C -174.3(3) . . . . ?
C2C N1C C1C C6C 175.3(3) . . . . ?
C2B N1B C1B C6B 177.9(4) . . . . ?
C2B N1B C3B O1B -1.3(5) . . . . ?
C2B N1B C3B N2B 178.1(3) . . . . ?
C9D C8D C7D Se1D 178.6(3) . . . . ?
C9D C8D C7D C12D -1.4(5) . . . . ?
C9D C10D C11D C12D -1.3(6) . . . . ?
C2A N1A C3A O1A -6.9(5) . . . . ?
C2A N1A C3A N2A 172.2(3) . . . . ?
C2A N1A C1A C6A -172.0(4) . . . . ?
C4B N2B C5B O2B 2.8(5) . . . . ?
C4B N2B C5B C6B -176.4(3) . . . . ?
C4B N2B C3B O1B 1.6(5) . . . . ?
C4B N2B C3B N1B -177.8(3) . . . . ?
C11D C12D C7D Se1D -179.0(3) . . . . ?
C11D C12D C7D C8D 0.9(6) . . . . ?
C11D C10D C9D C8D 0.8(6) . . . . ?
C9B C10B C11B C12B 0.7(8) . . . . ?
C12B C7B C8B C9B 0.7(6) . . . . ?
C2E N1E C1E C6E -175.5(4) . . . . ?
C2E N1E C3E O1E -3.2(5) . . . . ?
C2E N1E C3E N2E 175.7(3) . . . . ?
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
-1.8224 0.1324 36.5698 -0.5775 -0.7531 0.3152
-1.2030 5.7734 17.5700 -0.1236 -0.1649 0.9785
0.6649 5.5779 -19.8439 0.4656 0.6035 0.6473
0.7110 -6.4832 -6.8350 -0.0661 -0.0820 -0.9944
-0.5382 -5.8195 17.5707 -0.4360 -0.5647 -0.7007
3.8254 5.5767 7.5744 0.5185 -0.2499 0.8177
7.9734 -0.3423 -3.7387 0.8897 -0.4245 -0.1681
-7.9773 0.2818 3.6415 -0.8911 0.4252 0.1587
-5.7142 4.4365 9.3720 -0.5691 0.2740 0.7753
-6.8448 0.2521 21.5471 -0.9582 -0.0742 0.2764
-5.4777 -4.4491 -8.1569 -0.6536 0.4028 -0.6408
-1.2595 -0.5876 -35.7619 0.2208 0.9142 -0.3398
5.3358 -3.9450 -18.4261 0.6398 -0.0190 -0.7683
