#------------------------------------------------------------------------------
#$Date: 2023-05-16 02:05:49 +0300 (Tue, 16 May 2023) $
#$Revision: 283796 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/30/7713044.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_7713044
loop_
_publ_author_name
'Zapf, Ludwig'
'Radius, Udo'
'Finze, Maik'
_publ_section_title
;
 Anionic N-Heterocyclic Carbenes Featuring Weakly Coordinating
 Perfluoroalkylphosphorane Moieties
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01249B
_journal_year                    2023
_chemical_formula_moiety         'C20 H10 F34 K2 N4 P2 Se2'
_chemical_formula_sum            'C20 H10 F34 K2 N4 P2 Se2'
_chemical_formula_weight         1250.38
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-03-30 deposited with the CCDC.	2023-05-12 downloaded from the CCDC.
;
_cell_angle_alpha                112.761(5)
_cell_angle_beta                 101.065(4)
_cell_angle_gamma                92.038(3)
_cell_formula_units_Z            2
_cell_length_a                   11.4047(4)
_cell_length_b                   12.8031(5)
_cell_length_c                   14.8702(9)
_cell_measurement_reflns_used    10607
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.0430
_cell_measurement_theta_min      3.2470
_cell_volume                     1950.45(18)
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_molecular_graphics    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix-Arc 150'
_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  0.1018
_diffrn_reflns_av_unetI/netI     0.0703
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            37310
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.739
_diffrn_reflns_theta_max         67.739
_diffrn_reflns_theta_min         3.306
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.869
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.797
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
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 colourless'
_exptl_crystal_density_diffrn    2.129
_exptl_crystal_description       block
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.965
_refine_diff_density_min         -1.281
_refine_diff_density_rms         0.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     582
_refine_ls_number_reflns         7051
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.1113
_refine_ls_R_factor_gt           0.0906
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1644P)²+5.4860P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2445
_refine_ls_wR_factor_ref         0.2607
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5313
_reflns_number_total             7051
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt01249b2.cif
_cod_data_source_block           5
_cod_original_cell_volume        1950.45(17)
_cod_database_code               7713044
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_min   0.469
_shelx_estimated_absorpt_t_max   0.725
_oxdiff_exptl_absorpt_empirical_full_min 0.466
_oxdiff_exptl_absorpt_empirical_full_max 2.285
_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, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Se01 Se 0.91063(8) -0.12967(7) 0.46881(7) 0.0388(3) Uani 1 1 d . . . . .
Se02 Se 0.34539(8) -0.11551(8) 0.32225(7) 0.0413(3) Uani 1 1 d . . . . .
K003 K 1.04309(19) -0.09401(17) 0.30378(16) 0.0492(5) Uani 1 1 d . . . . .
K004 K 0.61986(19) -0.10796(19) 0.45488(16) 0.0523(6) Uani 1 1 d . . . . .
P005 P 0.81082(18) -0.38804(17) 0.21039(16) 0.0335(5) Uani 1 1 d . . . . .
P006 P 0.5257(2) 0.14638(18) 0.31424(18) 0.0382(5) Uani 1 1 d . . . . .
F007 F 1.0471(4) -0.3153(4) 0.3097(4) 0.0423(12) Uani 1 1 d . . . . .
F008 F 0.7905(4) -0.5253(4) 0.1693(3) 0.0386(11) Uani 1 1 d . . . . .
F009 F 0.8316(4) -0.2508(4) 0.2490(3) 0.0366(11) Uani 1 1 d . . . . .
F00A F 0.5471(4) 0.1911(4) 0.2306(4) 0.0430(12) Uani 1 1 d . . . . .
F00B F 1.0190(4) -0.3413(4) 0.1552(4) 0.0408(11) Uani 1 1 d . . . . .
F00C F 0.8502(5) -0.4752(4) 0.0208(4) 0.0410(11) Uani 1 1 d . . . . .
F00D F 0.5868(4) -0.3221(4) 0.1655(4) 0.0453(12) Uani 1 1 d . . . . .
F00E F 0.6410(4) -0.3052(4) 0.3178(4) 0.0444(12) Uani 1 1 d . . . . .
F00F F 0.5106(5) 0.1040(4) 0.4011(4) 0.0425(12) Uani 1 1 d . . . . .
F00G F 0.6632(4) -0.4659(4) 0.0241(4) 0.0417(11) Uani 1 1 d . . . . .
F00H F 0.5430(5) -0.5618(4) 0.1078(4) 0.0497(13) Uani 1 1 d . . . . .
F00I F 1.1630(5) -0.4745(5) 0.2060(4) 0.0479(13) Uani 1 1 d . . . . .
F00J F 1.0013(5) -0.5786(4) 0.1045(4) 0.0486(13) Uani 1 1 d . . . . .
F00K F 0.7328(5) 0.2976(4) 0.3916(4) 0.0482(13) Uani 1 1 d . . . . .
F00L F 0.5700(5) 0.3786(4) 0.4028(4) 0.0498(13) Uani 1 1 d . . . . .
F00M F 1.0310(5) -0.5425(5) 0.2607(4) 0.0526(14) Uani 1 1 d . . . . .
F00N F 0.7543(6) -0.3434(5) -0.0602(4) 0.0532(14) Uani 1 1 d . . . . .
F00O F 0.7498(5) 0.1005(5) 0.3893(4) 0.0532(14) Uani 1 1 d . . . . .
F00P F 0.5934(5) -0.5279(5) 0.2646(5) 0.0573(15) Uani 1 1 d . . . . .
F00Q F 0.2854(5) 0.1287(4) 0.3095(5) 0.0533(14) Uani 1 1 d . . . . .
F00R F 0.8788(5) -0.2367(5) 0.0758(4) 0.0541(14) Uani 1 1 d . . . . .
F00S F 0.7841(5) 0.1578(5) 0.2293(4) 0.0524(14) Uani 1 1 d . . . . .
F00T F 0.6342(5) -0.0493(4) 0.2811(5) 0.0535(15) Uani 1 1 d . . . . .
F00U F 0.3776(6) 0.2914(5) 0.4170(5) 0.0590(15) Uani 1 1 d . . . . .
F00V F 0.6761(5) 0.0006(5) 0.1284(4) 0.0563(14) Uani 1 1 d . . . . .
F00W F 0.2975(6) 0.1851(5) 0.1550(5) 0.0667(18) Uani 1 1 d . . . . .
F00X F 0.3895(5) 0.3527(5) 0.2559(5) 0.0590(16) Uani 1 1 d . . . . .
F00Y F 0.4460(5) -0.4502(5) 0.2098(5) 0.0567(15) Uani 1 1 d . . . . .
F00Z F 0.6894(5) -0.2395(4) 0.0671(4) 0.0507(13) Uani 1 1 d . . . . .
F010 F 0.5542(6) 0.3191(5) 0.5629(5) 0.0651(17) Uani 1 1 d . . . . .
F011 F 0.7235(6) 0.2509(6) 0.5517(5) 0.0668(17) Uani 1 1 d . . . . .
F012 F 0.8356(5) -0.0012(5) 0.2345(5) 0.0663(18) Uani 1 1 d . . . . .
F013 F 0.7108(7) 0.4261(5) 0.5742(5) 0.075(2) Uani 1 1 d . . . . .
F014 F 0.2147(5) 0.3001(5) 0.2678(6) 0.076(2) Uani 1 1 d . . . . .
N015 N 0.8453(6) -0.3797(5) 0.3399(5) 0.0338(15) Uani 1 1 d . . . . .
N016 N 0.9058(7) -0.3294(6) 0.5031(6) 0.0407(17) Uani 1 1 d . . . . .
N017 N 0.4361(6) 0.0137(6) 0.2138(6) 0.0403(17) Uani 1 1 d . . . . .
N018 N 0.3432(7) -0.1580(7) 0.1233(6) 0.0460(19) Uani 1 1 d . . . . .
C019 C 0.9858(8) -0.3883(6) 0.2150(6) 0.0359(18) Uani 1 1 d . . . . .
C01A C 0.7733(8) -0.4065(7) 0.0691(6) 0.0389(19) Uani 1 1 d . . . . .
C01B C 0.8855(7) -0.2876(7) 0.4340(7) 0.0370(19) Uani 1 1 d . . . . .
C01C C 0.6417(8) -0.3773(7) 0.2189(6) 0.0388(19) Uani 1 1 d . . . . .
C01D C 0.8382(8) -0.4780(7) 0.3608(7) 0.040(2) Uani 1 1 d . . . . .
H01D H 0.812363 -0.553756 0.312580 0.048 Uiso 1 1 calc R U . . .
C01E C 1.0454(7) -0.5007(8) 0.1958(7) 0.0387(19) Uani 1 1 d . . . . .
C01F C 0.3811(7) -0.0807(7) 0.2188(7) 0.041(2) Uani 1 1 d . . . . .
C01G C 0.3740(9) 0.2131(8) 0.3233(8) 0.047(2) Uani 1 1 d . . . . .
C01H C 0.6682(9) 0.0615(8) 0.2997(7) 0.044(2) Uani 1 1 d . . . . .
C01I C 0.6220(9) 0.2907(7) 0.4135(7) 0.042(2) Uani 1 1 d . . . . .
C01J C 0.8737(8) -0.4471(8) 0.4591(7) 0.046(2) Uani 1 1 d . . . . .
H01J H 0.876550 -0.496592 0.493127 0.056 Uiso 1 1 calc R U . . .
C01K C 0.5547(8) -0.4820(9) 0.1996(8) 0.050(2) Uani 1 1 d . . . . .
C01L C 0.4278(9) -0.0097(8) 0.1137(7) 0.047(2) Uani 1 1 d . . . . .
H01L H 0.456527 0.041448 0.088300 0.056 Uiso 1 1 calc R U . . .
C01M C 0.3193(9) 0.2633(9) 0.2477(10) 0.055(3) Uani 1 1 d . . . . .
C01N C 0.6506(12) 0.3206(9) 0.5276(9) 0.060(3) Uani 1 1 d . . . . .
C01O C 0.7734(9) -0.3046(8) 0.0380(7) 0.047(2) Uani 1 1 d . . . . .
C01P C 0.3723(9) -0.1171(9) 0.0575(8) 0.055(3) Uani 1 1 d . . . . .
H01P H 0.356930 -0.155905 -0.013199 0.066 Uiso 1 1 calc R U . . .
C01Q C 0.7402(9) 0.0550(8) 0.2218(8) 0.050(2) Uani 1 1 d . . . . .
C01R C 0.9595(9) -0.2639(10) 0.6090(8) 0.056(3) Uani 1 1 d . . . . .
H01A H 1.033649 -0.217589 0.615903 0.085 Uiso 1 1 calc R U . . .
H01B H 0.978216 -0.316177 0.642037 0.085 Uiso 1 1 calc R U . . .
H01C H 0.902695 -0.213775 0.640145 0.085 Uiso 1 1 calc R U . . .
C01S C 0.2857(10) -0.2766(8) 0.0914(8) 0.053(2) Uani 1 1 d . . . . .
H01E H 0.259914 -0.312081 0.018296 0.079 Uiso 1 1 calc R U . . .
H01F H 0.215587 -0.274994 0.120890 0.079 Uiso 1 1 calc R U . . .
H01G H 0.343660 -0.320890 0.114018 0.079 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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 '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_
_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
C01B Se01 K003 106.9(3) . . ?
C01B Se01 K004 91.7(2) . . ?
K003 Se01 K004 120.66(6) . . ?
C01B Se01 K003 130.6(3) . 2_756 ?
K003 Se01 K003 116.36(5) . 2_756 ?
K004 Se01 K003 86.36(5) . 2_756 ?
C01F Se02 K004 101.8(3) . . ?
C01F Se02 K004 115.5(3) . 2_656 ?
K004 Se02 K004 73.07(6) . 2_656 ?
C01F Se02 K003 104.4(3) . 1_455 ?
K004 Se02 K003 151.20(6) . 1_455 ?
K004 Se02 K003 84.94(5) 2_656 1_455 ?
F009 K003 F007 56.76(14) . . ?
F009 K003 F012 69.91(16) . . ?
F007 K003 F012 126.60(17) . . ?
F009 K003 F00B 56.90(13) . . ?
F007 K003 F00B 42.43(14) . . ?
F012 K003 F00B 105.86(17) . . ?
F009 K003 Se01 57.16(10) . . ?
F007 K003 Se01 64.87(11) . . ?
F012 K003 Se01 89.77(15) . . ?
F00B K003 Se01 99.41(11) . . ?
F009 K003 F00R 53.58(14) . . ?
F007 K003 F00R 83.84(14) . . ?
F012 K003 F00R 60.99(17) . . ?
F00B K003 F00R 46.80(14) . . ?
Se01 K003 F00R 110.28(12) . . ?
F009 K003 Se01 116.33(12) . 2_756 ?
F007 K003 Se01 115.25(12) . 2_756 ?
F012 K003 Se01 89.32(15) . 2_756 ?
F00B K003 Se01 157.64(13) . 2_756 ?
Se01 K003 Se01 63.64(5) . 2_756 ?
F00R K003 Se01 150.19(12) . 2_756 ?
F009 K003 Se02 135.31(11) . 1_655 ?
F007 K003 Se02 80.90(11) . 1_655 ?
F012 K003 Se02 147.82(16) . 1_655 ?
F00B K003 Se02 82.96(10) . 1_655 ?
Se01 K003 Se02 119.82(7) . 1_655 ?
F00R K003 Se02 113.46(12) . 1_655 ?
Se01 K003 Se02 92.91(5) 2_756 1_655 ?
F009 K003 C019 45.60(17) . . ?
F007 K003 C019 22.73(17) . . ?
F012 K003 C019 110.4(2) . . ?
F00B K003 C019 22.80(17) . . ?
Se01 K003 C019 77.16(16) . . ?
F00R K003 C019 61.14(18) . . ?
Se01 K003 C019 136.06(17) 2_756 . ?
Se02 K003 C019 89.79(15) 1_655 . ?
F009 K003 K004 147.11(13) . 2_756 ?
F007 K003 K004 101.81(11) . 2_756 ?
F012 K003 K004 126.61(14) . 2_756 ?
F00B K003 K004 126.27(11) . 2_756 ?
Se01 K003 K004 92.17(6) . 2_756 ?
F00R K003 K004 156.93(13) . 2_756 ?
Se01 K003 K004 45.92(4) 2_756 2_756 ?
Se02 K003 K004 47.00(4) 1_655 2_756 ?
C019 K003 K004 121.97(15) . 2_756 ?
F00E K004 F00F 118.66(18) . 2_656 ?
F00E K004 F00T 77.63(17) . . ?
F00F K004 F00T 147.19(16) 2_656 . ?
F00E K004 F010 64.63(17) . 2_656 ?
F00F K004 F010 55.49(16) 2_656 2_656 ?
F00T K004 F010 123.08(17) . 2_656 ?
F00E K004 Se01 72.18(12) . . ?
F00F K004 Se01 126.89(13) 2_656 . ?
F00T K004 Se01 84.12(12) . . ?
F010 K004 Se01 119.19(14) 2_656 . ?
F00E K004 F00F 123.03(17) . . ?
F00F K004 F00F 99.34(13) 2_656 . ?
F00T K004 F00F 50.94(14) . . ?
F010 K004 F00F 121.19(16) 2_656 . ?
Se01 K004 F00F 117.72(11) . . ?
F00E K004 Se02 89.38(12) . . ?
F00F K004 Se02 82.24(12) 2_656 . ?
F00T K004 Se02 68.97(11) . . ?
F010 K004 Se02 69.64(13) 2_656 . ?
Se01 K004 Se02 150.28(8) . . ?
F00F K004 Se02 53.60(9) . . ?
F00E K004 Se02 161.57(14) . 2_656 ?
F00F K004 Se02 57.25(11) 2_656 2_656 ?
F00T K004 Se02 115.79(12) . 2_656 ?
F010 K004 Se02 112.46(13) 2_656 2_656 ?
Se01 K004 Se02 95.78(6) . 2_656 ?
F00F K004 Se02 74.70(10) . 2_656 ?
Se02 K004 Se02 106.93(6) . 2_656 ?
F00E K004 K004 142.39(15) . 2_656 ?
F00F K004 K004 55.28(11) 2_656 2_656 ?
F00T K004 K004 93.87(13) . 2_656 ?
F010 K004 K004 91.84(14) 2_656 2_656 ?
Se01 K004 K004 144.15(10) . 2_656 ?
F00F K004 K004 44.07(10) . 2_656 ?
Se02 K004 K004 53.89(5) . 2_656 ?
Se02 K004 K004 53.05(5) 2_656 2_656 ?
F00E K004 K003 118.36(12) . 2_756 ?
F00F K004 K003 92.39(12) 2_656 2_756 ?
F00T K004 K003 104.69(12) . 2_756 ?
F010 K004 K003 130.03(14) 2_656 2_756 ?
Se01 K004 K003 47.72(4) . 2_756 ?
F00F K004 K003 99.08(10) . 2_756 ?
Se02 K004 K003 150.25(7) . 2_756 ?
Se02 K004 K003 48.06(4) 2_656 2_756 ?
K004 K004 K003 99.26(7) 2_656 2_756 ?
F008 P005 F009 178.6(3) . . ?
F008 P005 N015 89.3(3) . . ?
F009 P005 N015 92.0(3) . . ?
F008 P005 C01C 91.7(3) . . ?
F009 P005 C01C 88.8(3) . . ?
N015 P005 C01C 88.4(3) . . ?
F008 P005 C01A 87.5(3) . . ?
F009 P005 C01A 91.3(3) . . ?
N015 P005 C01A 176.8(3) . . ?
C01C P005 C01A 91.9(4) . . ?
F008 P005 C019 91.6(3) . . ?
F009 P005 C019 88.0(3) . . ?
N015 P005 C019 87.4(3) . . ?
C01C P005 C019 174.6(4) . . ?
C01A P005 C019 92.5(4) . . ?
F00A P006 F00F 177.3(3) . . ?
F00A P006 N017 89.8(3) . . ?
F00F P006 N017 92.3(3) . . ?
F00A P006 C01G 92.0(4) . . ?
F00F P006 C01G 89.7(4) . . ?
N017 P006 C01G 87.6(4) . . ?
F00A P006 C01I 86.3(3) . . ?
F00F P006 C01I 91.6(3) . . ?
N017 P006 C01I 176.1(4) . . ?
C01G P006 C01I 92.4(4) . . ?
F00A P006 C01H 91.0(4) . . ?
F00F P006 C01H 87.4(3) . . ?
N017 P006 C01H 86.6(4) . . ?
C01G P006 C01H 173.4(4) . . ?
C01I P006 C01H 93.6(4) . . ?
C019 F007 K003 103.7(4) . . ?
P005 F009 K003 132.2(2) . . ?
C019 F00B K003 96.3(4) . . ?
C01C F00E K004 152.2(5) . . ?
P006 F00F K004 147.2(3) . 2_656 ?
P006 F00F K004 131.1(3) . . ?
K004 F00F K004 80.66(13) 2_656 . ?
C01O F00R K003 134.2(6) . . ?
C01H F00T K004 118.1(5) . . ?
C01N F010 K004 129.9(6) . 2_656 ?
C01Q F012 K003 168.5(6) . . ?
C01D N015 C01B 105.3(7) . . ?
C01D N015 P005 121.9(5) . . ?
C01B N015 P005 132.7(6) . . ?
C01B N016 C01J 109.7(8) . . ?
C01B N016 C01R 125.5(8) . . ?
C01J N016 C01R 124.7(8) . . ?
C01F N017 C01L 107.3(8) . . ?
C01F N017 P006 131.0(7) . . ?
C01L N017 P006 121.3(6) . . ?
C01F N018 C01P 111.3(8) . . ?
C01F N018 C01S 125.9(9) . . ?
C01P N018 C01S 122.6(8) . . ?
F00B C019 F007 103.7(6) . . ?
F00B C019 C01E 107.7(7) . . ?
F007 C019 C01E 103.9(7) . . ?
F00B C019 P005 111.2(6) . . ?
F007 C019 P005 108.2(5) . . ?
C01E C019 P005 120.7(6) . . ?
F00B C019 K003 60.9(3) . . ?
F007 C019 K003 53.6(3) . . ?
C01E C019 K003 144.3(5) . . ?
P005 C019 K003 94.2(3) . . ?
F00G C01A F00C 104.7(6) . . ?
F00G C01A C01O 104.9(7) . . ?
F00C C01A C01O 105.7(7) . . ?
F00G C01A P005 108.8(6) . . ?
F00C C01A P005 108.3(6) . . ?
C01O C01A P005 123.0(6) . . ?
N016 C01B N015 108.1(7) . . ?
N016 C01B Se01 120.9(6) . . ?
N015 C01B Se01 130.9(7) . . ?
F00D C01C F00E 103.3(6) . . ?
F00D C01C C01K 107.5(7) . . ?
F00E C01C C01K 102.7(7) . . ?
F00D C01C P005 112.0(6) . . ?
F00E C01C P005 107.2(5) . . ?
C01K C01C P005 122.1(6) . . ?
C01J C01D N015 108.8(8) . . ?
C01J C01D H01D 125.6 . . ?
N015 C01D H01D 125.6 . . ?
F00M C01E F00J 109.2(8) . . ?
F00M C01E F00I 108.9(7) . . ?
F00J C01E F00I 108.6(7) . . ?
F00M C01E C019 111.0(7) . . ?
F00J C01E C019 111.7(7) . . ?
F00I C01E C019 107.3(7) . . ?
N018 C01F N017 106.3(8) . . ?
N018 C01F Se02 119.0(7) . . ?
N017 C01F Se02 134.6(7) . . ?
F00U C01G F00Q 103.6(8) . . ?
F00U C01G C01M 108.3(8) . . ?
F00Q C01G C01M 103.5(8) . . ?
F00U C01G P006 111.6(7) . . ?
F00Q C01G P006 108.2(6) . . ?
C01M C01G P006 120.0(7) . . ?
F00T C01H F00O 104.1(7) . . ?
F00T C01H C01Q 104.7(7) . . ?
F00O C01H C01Q 105.8(8) . . ?
F00T C01H P006 108.9(6) . . ?
F00O C01H P006 109.7(6) . . ?
C01Q C01H P006 122.2(7) . . ?
F00L C01I F00K 105.7(7) . . ?
F00L C01I C01N 105.3(8) . . ?
F00K C01I C01N 104.3(8) . . ?
F00L C01I P006 109.0(6) . . ?
F00K C01I P006 108.8(6) . . ?
C01N C01I P006 122.5(7) . . ?
C01D C01J N016 107.9(9) . . ?
C01D C01J H01J 126.1 . . ?
N016 C01J H01J 126.1 . . ?
F00H C01K F00P 108.2(8) . . ?
F00H C01K F00Y 107.9(8) . . ?
F00P C01K F00Y 108.8(8) . . ?
F00H C01K C01C 112.0(8) . . ?
F00P C01K C01C 110.5(8) . . ?
F00Y C01K C01C 109.3(8) . . ?
C01P C01L N017 109.3(9) . . ?
C01P C01L H01L 125.4 . . ?
N017 C01L H01L 125.4 . . ?
F00W C01M F00X 110.0(10) . . ?
F00W C01M F014 108.3(9) . . ?
F00X C01M F014 106.9(8) . . ?
F00W C01M C01G 111.0(8) . . ?
F00X C01M C01G 111.9(9) . . ?
F014 C01M C01G 108.5(9) . . ?
F010 C01N F011 108.8(9) . . ?
F010 C01N F013 108.5(9) . . ?
F011 C01N F013 106.4(10) . . ?
F010 C01N C01I 113.2(10) . . ?
F011 C01N C01I 111.9(9) . . ?
F013 C01N C01I 107.7(8) . . ?
F00Z C01O F00N 108.3(8) . . ?
F00Z C01O F00R 106.8(7) . . ?
F00N C01O F00R 107.3(9) . . ?
F00Z C01O C01A 112.4(8) . . ?
F00N C01O C01A 109.1(7) . . ?
F00R C01O C01A 112.7(8) . . ?
C01L C01P N018 105.8(9) . . ?
C01L C01P H01P 127.1 . . ?
N018 C01P H01P 127.1 . . ?
F00V C01Q F00S 106.4(9) . . ?
F00V C01Q F012 108.5(8) . . ?
F00S C01Q F012 106.9(8) . . ?
F00V C01Q C01H 112.7(8) . . ?
F00S C01Q C01H 113.7(8) . . ?
F012 C01Q C01H 108.5(9) . . ?
N016 C01R H01A 109.5 . . ?
N016 C01R H01B 109.5 . . ?
H01A C01R H01B 109.5 . . ?
N016 C01R H01C 109.5 . . ?
H01A C01R H01C 109.5 . . ?
H01B C01R H01C 109.5 . . ?
N018 C01S H01E 109.5 . . ?
N018 C01S H01F 109.5 . . ?
H01E C01S H01F 109.5 . . ?
N018 C01S H01G 109.5 . . ?
H01E C01S H01G 109.5 . . ?
H01F C01S H01G 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se01 C01B 1.879(8) . ?
Se01 K003 3.279(3) . ?
Se01 K004 3.311(2) . ?
Se01 K003 3.410(2) 2_756 ?
Se02 C01F 1.868(10) . ?
Se02 K004 3.341(2) . ?
Se02 K004 3.377(2) 2_656 ?
Se02 K003 3.435(2) 1_455 ?
K003 F009 2.854(5) . ?
K003 F007 2.870(6) . ?
K003 F012 2.878(6) . ?
K003 F00B 3.046(5) . ?
K003 F00R 3.296(6) . ?
K003 C019 3.466(8) . ?
K003 K004 4.600(3) 2_756 ?
K004 F00E 2.615(5) . ?
K004 F00F 2.819(6) 2_656 ?
K004 F00T 2.988(7) . ?
K004 F010 3.191(7) 2_656 ?
K004 F00F 3.331(5) . ?
K004 K004 3.999(4) 2_656 ?
P005 F008 1.613(5) . ?
P005 F009 1.615(5) . ?
P005 N015 1.849(7) . ?
P005 C01C 1.963(9) . ?
P005 C01A 1.979(9) . ?
P005 C019 1.983(9) . ?
P006 F00A 1.610(6) . ?
P006 F00F 1.617(6) . ?
P006 N017 1.868(7) . ?
P006 C01G 1.961(10) . ?
P006 C01I 1.981(9) . ?
P006 C01H 1.986(9) . ?
F007 C019 1.379(9) . ?
F00B C019 1.351(10) . ?
F00C C01A 1.367(10) . ?
F00D C01C 1.341(10) . ?
F00E C01C 1.403(9) . ?
F00G C01A 1.349(10) . ?
F00H C01K 1.328(11) . ?
F00I C01E 1.337(10) . ?
F00J C01E 1.322(10) . ?
F00K C01I 1.372(11) . ?
F00L C01I 1.339(10) . ?
F00M C01E 1.303(10) . ?
F00N C01O 1.318(11) . ?
F00O C01H 1.366(11) . ?
F00P C01K 1.331(12) . ?
F00Q C01G 1.378(10) . ?
F00R C01O 1.343(11) . ?
F00S C01Q 1.346(12) . ?
F00T C01H 1.362(10) . ?
F00U C01G 1.358(12) . ?
F00V C01Q 1.331(11) . ?
F00W C01M 1.322(13) . ?
F00X C01M 1.324(11) . ?
F00Y C01K 1.337(11) . ?
F00Z C01O 1.318(11) . ?
F010 C01N 1.308(14) . ?
F011 C01N 1.343(13) . ?
F012 C01Q 1.349(11) . ?
F013 C01N 1.344(12) . ?
F014 C01M 1.342(11) . ?
N015 C01D 1.412(11) . ?
N015 C01B 1.414(10) . ?
N016 C01B 1.319(12) . ?
N016 C01J 1.392(12) . ?
N016 C01R 1.459(12) . ?
N017 C01F 1.375(11) . ?
N017 C01L 1.383(12) . ?
N018 C01F 1.353(11) . ?
N018 C01P 1.360(13) . ?
N018 C01S 1.488(12) . ?
C019 C01E 1.562(11) . ?
C01A C01O 1.544(13) . ?
C01C C01K 1.537(13) . ?
C01D C01J 1.330(13) . ?
C01D H01D 0.9500 . ?
C01G C01M 1.545(15) . ?
C01H C01Q 1.524(14) . ?
C01I C01N 1.552(15) . ?
C01J H01J 0.9500 . ?
C01L C01P 1.355(14) . ?
C01L H01L 0.9500 . ?
C01P H01P 0.9500 . ?
C01R H01A 0.9800 . ?
C01R H01B 0.9800 . ?
C01R H01C 0.9800 . ?
C01S H01E 0.9800 . ?
C01S H01F 0.9800 . ?
C01S H01G 0.9800 . ?
