#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/00/4110042.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_4110042
loop_
_publ_author_name
'Xunwen Xiao'
'Toshiki Hayashi'
'Hideki Fujiwara'
'Toyonari Sugimoto'
'Satoru Noguchi'
'Yufeng Weng'
'Harukazu Yoshino'
'Keizo Murata'
'Hiroko Aruga Katori'
_publ_contact_author_email       toyonari@c.s.osakafu-u.ac.jp
_publ_contact_author_fax         072-252-4175
_publ_contact_author_name        ' Toyonari Sugimoto '
_publ_contact_author_phone       072-254-9817
_publ_section_title
;
 An Antiferromagnetic Molecular Metal Based on a New Bent-Donor Molecule
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12618
_journal_page_last               12619
_journal_paper_doi               10.1021/ja074840q
_journal_volume                  129
_journal_year                    2007
_chemical_formula_moiety         'C23 H14 Br4 Cl Fe O6 S8 Se4 '
_chemical_formula_sum            'C23 H14 Br4 Cl Fe O6 S8 Se4'
_chemical_formula_weight         1369.60
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2007-09-13
_audit_creation_method           'by CrystalStructure v3.5.1'
_cell_angle_alpha                107.146(3)
_cell_angle_beta                 98.682(4)
_cell_angle_gamma                92.615(5)
_cell_formula_units_Z            2
_cell_length_a                   7.0064(9)
_cell_length_b                   13.373(1)
_cell_length_c                   21.334(3)
_cell_measurement_reflns_used    9839
_cell_measurement_temperature    296.1
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.0
_cell_volume                     1879.6(4)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 3.5.1'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9644
_diffrn_measured_fraction_theta_max 0.9644
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.104
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            16592
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    9.093
_exptl_absorpt_correction_T_max  0.635
_exptl_absorpt_correction_T_min  0.004
_exptl_absorpt_correction_type   psi-scans
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.420
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1294.00
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.80
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.98
_refine_diff_density_min         -2.15
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     438
_refine_ls_number_reflns         3765
_refine_ls_R_factor_gt           0.0970
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
    Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
    9.6058    2.3886    7.7955
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1060
_reflns_number_gt                3765
_reflns_number_total             8295
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ja074840qsi20070914_025619.cif
_cod_data_source_block           '_(EDO-TTFVODS)2FeBr4(DCE)0.5'
_cod_original_cell_volume        1879.5(4)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C23 H14 Br4 Cl Fe O6 S8 Se4 '
_cod_database_code               4110042
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
Br(1) Br 1.0548(4) 0.3506(2) 1.0715(1) 0.0956(8) Uani 1.00 1 d
Br(2) Br 0.7883(4) 0.0837(2) 0.9732(1) 0.1045(9) Uani 1.00 1 d
Br(3) Br 0.8577(5) 0.2952(3) 0.8879(1) 0.117(1) Uani 1.00 1 d
Br(4) Br 1.2821(3) 0.1556(2) 0.9402(1) 0.0978(8) Uani 1.00 1 d
Se(1) Se 0.5992(3) 0.3720(1) 0.19080(8) 0.0668(6) Uani 1.00 1 d
Se(2) Se 0.6040(2) 0.1619(1) 0.22900(8) 0.0534(5) Uani 1.00 1 d
Se(3) Se 0.0830(3) 0.0141(1) 0.20563(7) 0.0526(4) Uani 1.00 1 d
Se(4) Se 0.1441(2) 0.2480(1) 0.29848(7) 0.0462(4) Uani 1.00 1 d
Fe(1) Fe 0.9933(4) 0.2226(2) 0.9685(1) 0.0702(8) Uani 1.00 1 d
Cl(1) Cl 0.388(2) 0.4695(7) 0.8997(5) 0.169(4) Uani 1.00 1 d
S(1) S 0.7932(6) 0.5269(3) 0.5828(2) 0.052(1) Uani 1.00 1 d
S(2) S 0.7667(7) 0.2947(3) 0.5360(2) 0.057(1) Uani 1.00 1 d
S(3) S 0.7200(6) 0.5331(3) 0.4347(2) 0.053(1) Uani 1.00 1 d
S(4) S 0.6865(6) 0.3008(3) 0.3856(2) 0.051(1) Uani 1.00 1 d
S(5) S 0.2865(6) -0.0115(3) 0.5742(2) 0.047(1) Uani 1.00 1 d
S(6) S 0.2993(7) 0.2162(3) 0.5904(2) 0.054(1) Uani 1.00 1 d
S(7) S 0.2061(6) -0.0648(3) 0.4189(2) 0.048(1) Uani 1.00 1 d
S(8) S 0.2158(6) 0.1604(3) 0.4289(2) 0.052(1) Uani 1.00 1 d
O(1) O 0.852(2) 0.5191(7) 0.7073(5) 0.059(3) Uani 1.00 1 d
O(2) O 0.832(2) 0.2939(7) 0.6611(5) 0.068(4) Uani 1.00 1 d
O(3) O 0.658(2) 0.5331(8) 0.3109(5) 0.060(3) Uani 1.00 1 d
O(4) O 0.357(2) 0.0325(8) 0.7053(5) 0.065(4) Uani 1.00 1 d
O(5) O 0.365(2) 0.2553(7) 0.7217(5) 0.064(3) Uani 1.00 1 d
O(6) O 0.132(2) -0.1070(7) 0.2882(5) 0.057(3) Uani 1.00 1 d
C(1) C 0.843(5) 0.453(1) 0.7475(9) 0.115(9) Uani 1.00 1 d
C(2) C 0.899(5) 0.356(2) 0.729(1) 0.12(1) Uani 1.00 1 d
C(3) C 0.819(2) 0.460(1) 0.6435(6) 0.050(4) Uani 1.00 1 d
C(4) C 0.812(2) 0.357(1) 0.6213(7) 0.047(4) Uani 1.00 1 d
C(5) C 0.757(2) 0.4106(9) 0.5157(7) 0.043(4) Uani 1.00 1 d
C(6) C 0.728(2) 0.413(1) 0.4533(7) 0.048(4) Uani 1.00 1 d
C(7) C 0.674(2) 0.478(1) 0.3476(8) 0.051(5) Uani 1.00 1 d
C(8) C 0.660(2) 0.364(1) 0.3244(6) 0.042(4) Uani 1.00 1 d
C(9) C 0.623(2) 0.307(1) 0.2571(7) 0.042(4) Uani 1.00 1 d
C(10) C 0.556(3) 0.239(2) 0.1228(8) 0.077(6) Uani 1.00 1 d
C(11) C 0.564(2) 0.153(1) 0.1400(8) 0.059(5) Uani 1.00 1 d
C(12) C 0.430(3) 0.116(1) 0.7669(8) 0.068(6) Uani 1.00 1 d
C(13) C 0.336(3) 0.210(1) 0.773(1) 0.078(6) Uani 1.00 1 d
C(14) C 0.324(2) 0.075(1) 0.6537(7) 0.049(4) Uani 1.00 1 d
C(15) C 0.335(2) 0.177(1) 0.6605(8) 0.053(5) Uani 1.00 1 d
C(16) C 0.267(2) 0.089(1) 0.5375(7) 0.040(4) Uani 1.00 1 d
C(17) C 0.235(2) 0.064(1) 0.4697(7) 0.046(4) Uani 1.00 1 d
C(18) C 0.163(2) -0.037(1) 0.3406(6) 0.044(4) Uani 1.00 1 d
C(19) C 0.169(2) 0.075(1) 0.3493(7) 0.046(4) Uani 1.00 1 d
C(20) C 0.138(2) 0.1069(9) 0.2933(7) 0.035(3) Uani 1.00 1 d
C(21) C 0.064(2) 0.124(1) 0.1673(6) 0.047(4) Uani 1.00 1 d
C(22) C 0.091(2) 0.223(1) 0.2066(6) 0.048(4) Uani 1.00 1 d
C(23) C 0.440(7) 0.481(5) 0.979(2) 0.23(3) Uani 1.00 1 d
H(1) H 0.922 0.489 0.7891 0.14 Uiso 1.00 1 c
H(2) H 0.712 0.446 0.7533 0.14 Uiso 1.00 1 c
H(3) H 0.854 0.319 0.757 0.14 Uiso 1.00 1 c
H(4) H 1.037 0.361 0.736 0.14 Uiso 1.00 1 c
H(5) H 0.530 0.235 0.0771 0.089 Uiso 1.00 1 c
H(6) H 0.548 0.087 0.1069 0.069 Uiso 1.00 1 c
H(7) H 0.412 0.091 0.8033 0.080 Uiso 1.00 1 c
H(8) H 0.564 0.133 0.7686 0.080 Uiso 1.00 1 c
H(9) H 0.388 0.259 0.815 0.091 Uiso 1.00 1 c
H(10) H 0.201 0.194 0.771 0.091 Uiso 1.00 1 c
H(11) H 0.036 0.109 0.1202 0.054 Uiso 1.00 1 c
H(12) H 0.083 0.280 0.1883 0.059 Uiso 1.00 1 c
H(13) H 0.334 0.515 0.996 0.24 Uiso 1.00 1 c
H(14) H 0.432 0.410 0.980 0.24 Uiso 1.00 1 c
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.125 0.123
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Se Se -0.093 2.226
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Fe Fe 0.346 0.844
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Br Br -0.290 2.459
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.148 0.159
;
International Tables for Crystallography
(1992, 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_publ_flag
C(9) Se(1) C(10) 91.5(7) yes
C(9) Se(2) C(11) 93.4(8) yes
C(20) Se(3) C(21) 93.3(6) yes
C(20) Se(4) C(22) 94.9(6) yes
Br(1) Fe(1) Br(2) 109.5(2) yes
Br(1) Fe(1) Br(3) 109.6(1) yes
Br(1) Fe(1) Br(4) 110.3(1) yes
Br(2) Fe(1) Br(3) 111.2(1) yes
Br(2) Fe(1) Br(4) 107.7(1) yes
Br(3) Fe(1) Br(4) 108.5(2) yes
C(3) S(1) C(5) 93.7(7) yes
C(4) S(2) C(5) 94.1(7) yes
C(6) S(3) C(7) 96.7(7) yes
C(6) S(4) C(8) 96.5(7) yes
C(14) S(5) C(16) 93.0(7) yes
C(15) S(6) C(16) 93.3(7) yes
C(17) S(7) C(18) 96.9(7) yes
C(17) S(8) C(19) 96.3(7) yes
C(1) O(1) C(3) 108(1) yes
C(2) O(2) C(4) 110(1) yes
C(12) O(4) C(14) 109(1) yes
C(13) O(5) C(15) 109(1) yes
C(2) C(1) O(1) 121(2) yes
O(2) C(2) C(1) 116(2) yes
C(4) C(3) S(1) 116(1) yes
C(4) C(3) O(1) 126(1) yes
S(1) C(3) O(1) 116(1) yes
S(2) C(4) O(2) 116.4(9) yes
S(2) C(4) C(3) 119(1) yes
O(2) C(4) C(3) 124(1) yes
C(6) C(5) S(1) 120(1) yes
C(6) C(5) S(2) 122(1) yes
S(1) C(5) S(2) 116.2(9) yes
S(3) C(6) S(4) 115.8(9) yes
S(3) C(6) C(5) 121(1) yes
S(4) C(6) C(5) 122(1) yes
C(8) C(7) S(3) 114(1) yes
C(8) C(7) O(3) 124(1) yes
S(3) C(7) O(3) 121(1) yes
C(9) C(8) S(4) 120(1) yes
C(9) C(8) C(7) 122(1) yes
S(4) C(8) C(7) 116(1) yes
Se(1) C(9) Se(2) 116.3(7) yes
Se(1) C(9) C(8) 122(1) yes
Se(2) C(9) C(8) 121(1) yes
C(11) C(10) Se(1) 118(1) yes
Se(2) C(11) C(10) 119(1) yes
C(13) C(12) O(4) 113(1) yes
O(5) C(13) C(12) 111(1) yes
C(15) C(14) S(5) 117(1) yes
C(15) C(14) O(4) 125(1) yes
S(5) C(14) O(4) 116(1) yes
S(6) C(15) O(5) 117(1) yes
S(6) C(15) C(14) 118(1) yes
O(5) C(15) C(14) 123(1) yes
C(17) C(16) S(5) 119(1) yes
C(17) C(16) S(6) 123(1) yes
S(5) C(16) S(6) 117.1(9) yes
S(7) C(17) S(8) 116.0(8) yes
S(7) C(17) C(16) 121(1) yes
S(8) C(17) C(16) 122(1) yes
C(19) C(18) S(7) 112.3(9) yes
C(19) C(18) O(6) 126(1) yes
S(7) C(18) O(6) 121(1) yes
C(20) C(19) S(8) 123(1) yes
C(20) C(19) C(18) 118(1) yes
S(8) C(19) C(18) 118(1) yes
Se(3) C(20) Se(4) 114.1(8) yes
Se(3) C(20) C(19) 123.9(9) yes
Se(4) C(20) C(19) 122.0(9) yes
C(22) C(21) Se(3) 119(1) yes
Se(4) C(22) C(21) 118(1) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Br(1) Fe(1) 2.319(3) yes
Br(2) Fe(1) 2.331(4) yes
Br(3) Fe(1) 2.319(4) yes
Br(4) Fe(1) 2.340(4) yes
Se(1) C(9) 1.85(2) yes
Se(1) C(10) 1.91(2) yes
Se(2) C(9) 1.85(1) yes
Se(2) C(11) 1.84(2) yes
Se(3) C(20) 1.89(1) yes
Se(3) C(21) 1.88(2) yes
Se(4) C(20) 1.86(1) yes
Se(4) C(22) 1.86(1) yes
Cl(1) C(23) 1.63(4) yes
S(1) C(3) 1.77(2) yes
S(1) C(5) 1.75(1) yes
S(2) C(4) 1.74(1) yes
S(2) C(5) 1.73(1) yes
S(3) C(6) 1.76(2) yes
S(3) C(7) 1.76(2) yes
S(4) C(6) 1.73(1) yes
S(4) C(8) 1.75(2) yes
S(5) C(14) 1.72(1) yes
S(5) C(16) 1.74(2) yes
S(6) C(15) 1.71(2) yes
S(6) C(16) 1.73(1) yes
S(7) C(17) 1.73(1) yes
S(7) C(18) 1.80(2) yes
S(8) C(17) 1.75(2) yes
S(8) C(19) 1.72(1) yes
O(1) C(1) 1.40(2) yes
O(1) C(3) 1.34(1) yes
O(2) C(2) 1.43(2) yes
O(2) C(4) 1.36(2) yes
O(3) C(7) 1.22(2) yes
O(4) C(12) 1.46(2) yes
O(4) C(14) 1.37(2) yes
O(5) C(13) 1.44(3) yes
O(5) C(15) 1.39(2) yes
O(6) C(18) 1.21(1) yes
C(1) C(2) 1.34(3) yes
C(3) C(4) 1.31(2) yes
C(5) C(6) 1.33(2) yes
C(7) C(8) 1.45(2) yes
C(8) C(9) 1.39(2) yes
C(10) C(11) 1.30(3) yes
C(12) C(13) 1.42(3) yes
C(14) C(15) 1.33(2) yes
C(16) C(17) 1.37(2) yes
C(18) C(19) 1.44(2) yes
C(19) C(20) 1.38(2) yes
C(21) C(22) 1.33(2) yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_2
Br(1) Br(2) 3.798(3) yes 55501
Br(1) Br(3) 3.790(3) yes 55501
Br(1) Br(4) 3.822(3) yes 55501
Br(1) Fe(1) 2.319(3) yes 55501
Br(2) Br(1) 3.798(3) yes 55501
Br(2) Br(3) 3.837(5) yes 55501
Br(2) Br(4) 3.735(4) yes 45501
Br(2) Br(4) 3.772(4) yes 55501
Br(2) Fe(1) 2.331(4) yes 55501
Br(3) Br(1) 3.790(3) yes 55501
Br(3) Br(2) 3.837(5) yes 55501
Br(3) Br(4) 3.782(4) yes 55501
Br(3) Fe(1) 2.319(4) yes 55501
Br(3) C(2) 3.76(3) yes 55501
Br(3) C(12) 3.84(2) yes 55501
Br(3) C(13) 3.99(2) yes 55501
Br(4) Br(1) 3.822(3) yes 55501
Br(4) Br(2) 3.772(4) yes 55501
Br(4) Br(2) 3.735(4) yes 65501
Br(4) Br(3) 3.782(4) yes 55501
Br(4) Fe(1) 2.340(4) yes 55501
Br(4) C(12) 3.88(2) yes 65501
Br(4) C(13) 3.90(2) yes 65501
Se(1) Se(2) 3.147(3) yes 55501
Se(1) O(3) 2.78(1) yes 55501
Se(1) C(7) 3.17(2) yes 55501
Se(1) C(8) 2.85(1) yes 55501
Se(1) C(11) 2.79(2) yes 55501
Se(2) Se(1) 3.147(3) yes 55501
Se(2) Se(3) 3.962(2) yes 55501
Se(2) Se(3) 3.994(2) yes 65501
Se(2) Se(4) 3.831(2) yes 55501
Se(2) Se(4) 3.840(2) yes 65501
Se(2) S(4) 3.257(3) yes 55501
Se(2) C(8) 2.84(1) yes 55501
Se(2) C(10) 2.73(2) yes 55501
Se(2) C(20) 3.85(1) yes 55501
Se(2) C(20) 3.96(1) yes 65501
Se(2) C(21) 3.77(1) yes 55501
Se(2) C(21) 3.66(2) yes 65501
Se(2) C(22) 3.72(2) yes 55501
Se(2) C(22) 3.61(2) yes 65501
Se(3) Se(2) 3.994(2) yes 45501
Se(3) Se(2) 3.962(2) yes 55501
Se(3) Se(4) 3.140(2) yes 55501
Se(3) O(6) 2.72(1) yes 55501
Se(3) C(18) 3.13(1) yes 55501
Se(3) C(19) 2.89(1) yes 55501
Se(3) C(22) 2.79(2) yes 55501
Se(4) Se(2) 3.840(2) yes 45501
Se(4) Se(2) 3.831(2) yes 55501
Se(4) Se(3) 3.140(2) yes 55501
Se(4) S(4) 3.933(5) yes 45501
Se(4) S(4) 3.904(4) yes 55501
Se(4) S(8) 3.305(4) yes 55501
Se(4) C(8) 3.84(1) yes 45501
Se(4) C(8) 3.77(1) yes 55501
Se(4) C(9) 3.80(1) yes 45501
Se(4) C(9) 3.70(1) yes 55501
Se(4) C(19) 2.84(2) yes 55501
Se(4) C(21) 2.76(1) yes 55501
Fe(1) Br(1) 2.319(3) yes 55501
Fe(1) Br(2) 2.331(4) yes 55501
Fe(1) Br(3) 2.319(4) yes 55501
Fe(1) Br(4) 2.340(4) yes 55501
Fe(1) H(14) 3.81(5) no 65501
Cl(1) C(13) 3.68(2) yes 55501
S(1) S(2) 2.956(5) yes 55501
S(1) S(3) 3.150(6) yes 55501
S(1) O(1) 2.66(1) yes 55501
S(1) O(2) 3.95(1) yes 55501
S(1) C(1) 3.89(2) yes 55501
S(1) C(4) 2.63(2) yes 55501
S(1) C(6) 2.69(1) yes 55501
S(2) S(1) 2.956(5) yes 55501
S(2) S(4) 3.197(5) yes 55501
S(2) S(6) 3.837(7) yes 55501
S(2) O(1) 3.928(9) yes 55501
S(2) O(2) 2.64(1) yes 55501
S(2) C(2) 3.91(2) yes 55501
S(2) C(3) 2.64(1) yes 55501
S(2) C(6) 2.69(2) yes 55501
S(3) S(1) 3.150(6) yes 55501
S(3) S(4) 2.957(5) yes 55501
S(3) O(3) 2.61(1) yes 55501
S(3) C(5) 2.70(2) yes 55501
S(3) C(8) 2.70(1) yes 55501
S(4) Se(2) 3.257(3) yes 55501
S(4) Se(4) 3.904(4) yes 55501
S(4) Se(4) 3.933(5) yes 65501
S(4) S(2) 3.197(5) yes 55501
S(4) S(3) 2.957(5) yes 55501
S(4) O(3) 3.89(1) yes 55501
S(4) C(5) 2.69(1) yes 55501
S(4) C(7) 2.73(2) yes 55501
S(4) C(9) 2.74(2) yes 55501
S(5) S(6) 2.957(5) yes 55501
S(5) S(7) 3.131(5) yes 55501
S(5) O(4) 2.65(1) yes 55501
S(5) O(5) 3.952(9) yes 55501
S(5) C(12) 3.91(2) yes 55501
S(5) C(15) 2.62(1) yes 55501
S(5) C(17) 2.69(2) yes 55501
S(6) S(2) 3.837(7) yes 55501
S(6) S(5) 2.957(5) yes 55501
S(6) S(8) 3.255(5) yes 55501
S(6) O(2) 3.87(1) yes 45501
S(6) O(2) 3.78(1) yes 55501
S(6) O(4) 3.94(1) yes 55501
S(6) O(5) 2.66(1) yes 55501
S(6) C(4) 3.85(2) yes 55501
S(6) C(13) 3.90(2) yes 55501
S(6) C(14) 2.62(2) yes 55501
S(6) C(17) 2.73(1) yes 55501
S(7) S(5) 3.131(5) yes 55501
S(7) S(8) 2.952(5) yes 55501
S(7) O(6) 2.64(1) yes 55501
S(7) C(16) 2.71(1) yes 55501
S(7) C(18) 1.80(2) yes 55501
S(7) C(19) 2.70(2) yes 55501
S(8) Se(4) 3.305(4) yes 55501
S(8) S(6) 3.255(5) yes 55501
S(8) S(7) 2.952(5) yes 55501
S(8) O(6) 3.885(9) yes 55501
S(8) C(16) 2.74(2) yes 55501
S(8) C(18) 2.72(1) yes 55501
S(8) C(20) 2.73(1) yes 55501
O(1) S(1) 2.66(1) yes 55501
O(1) S(2) 3.928(9) yes 55501
O(1) O(2) 2.87(1) yes 55501
O(1) C(2) 2.39(3) yes 55501
O(1) C(4) 2.36(1) yes 55501
O(1) C(5) 3.85(2) yes 55501
O(2) S(1) 3.95(1) yes 55501
O(2) S(2) 2.64(1) yes 55501
O(2) S(6) 3.78(1) yes 55501
O(2) S(6) 3.87(1) yes 65501
O(2) O(1) 2.87(1) yes 55501
O(2) O(5) 3.76(2) yes 55501
O(2) O(5) 3.88(2) yes 65501
O(2) C(1) 2.36(2) yes 55501
O(2) C(3) 2.36(2) yes 55501
O(2) C(5) 3.84(2) yes 55501
O(2) C(15) 3.74(2) yes 55501
O(2) C(15) 3.92(2) yes 65501
O(3) Se(1) 2.78(1) yes 55501
O(3) S(3) 2.61(1) yes 55501
O(3) S(4) 3.89(1) yes 55501
O(3) C(6) 3.81(2) yes 55501
O(3) C(8) 2.36(2) yes 55501
O(3) C(9) 2.88(2) yes 55501
O(4) S(5) 2.65(1) yes 55501
O(4) S(6) 3.94(1) yes 55501
O(4) O(5) 2.89(1) yes 55501
O(4) C(13) 2.41(2) yes 55501
O(4) C(15) 2.40(2) yes 55501
O(4) C(16) 3.84(2) yes 55501
O(5) S(5) 3.952(9) yes 55501
O(5) S(6) 2.66(1) yes 55501
O(5) O(2) 3.88(2) yes 45501
O(5) O(2) 3.76(2) yes 55501
O(5) O(4) 2.89(1) yes 55501
O(5) C(2) 3.59(4) yes 45501
O(5) C(2) 3.88(4) yes 55501
O(5) C(12) 2.37(2) yes 55501
O(5) C(14) 2.40(2) yes 55501
O(5) C(16) 3.84(2) yes 55501
O(6) Se(3) 2.72(1) yes 55501
O(6) S(7) 2.64(1) yes 55501
O(6) S(8) 3.885(9) yes 55501
O(6) C(17) 3.81(2) yes 55501
O(6) C(19) 2.37(1) yes 55501
O(6) C(20) 2.83(2) yes 55501
C(1) S(1) 3.89(2) yes 55501
C(1) O(2) 2.36(2) yes 55501
C(1) C(3) 2.23(2) yes 55501
C(1) C(4) 2.59(2) yes 55501
C(2) Br(3) 3.76(3) yes 55501
C(2) S(2) 3.91(2) yes 55501
C(2) O(1) 2.39(3) yes 55501
C(2) O(5) 3.88(4) yes 55501
C(2) O(5) 3.59(4) yes 65501
C(2) C(3) 2.62(3) yes 55501
C(2) C(4) 2.29(3) yes 55501
C(2) C(13) 3.85(4) yes 65501
C(3) S(2) 2.64(1) yes 55501
C(3) O(2) 2.36(2) yes 55501
C(3) C(1) 2.23(2) yes 55501
C(3) C(2) 2.62(3) yes 55501
C(3) C(5) 2.57(2) yes 55501
C(3) C(6) 3.87(2) yes 55501
C(4) S(1) 2.63(2) yes 55501
C(4) S(6) 3.85(2) yes 55501
C(4) O(1) 2.36(1) yes 55501
C(4) C(1) 2.59(2) yes 55501
C(4) C(2) 2.29(3) yes 55501
C(4) C(5) 2.54(2) yes 55501
C(4) C(6) 3.84(2) yes 55501
C(5) S(3) 2.70(2) yes 55501
C(5) S(4) 2.69(1) yes 55501
C(5) O(1) 3.85(2) yes 55501
C(5) O(2) 3.84(2) yes 55501
C(5) C(3) 2.57(2) yes 55501
C(5) C(4) 2.54(2) yes 55501
C(5) C(7) 3.92(2) yes 55501
C(5) C(8) 3.89(2) yes 55501
C(6) S(1) 2.69(1) yes 55501
C(6) S(2) 2.69(2) yes 55501
C(6) O(3) 3.81(2) yes 55501
C(6) C(3) 3.87(2) yes 55501
C(6) C(4) 3.84(2) yes 55501
C(6) C(7) 2.63(2) yes 55501
C(6) C(8) 2.60(2) yes 55501
C(6) C(9) 3.94(2) yes 55501
C(7) Se(1) 3.17(2) yes 55501
C(7) S(4) 2.73(2) yes 55501
C(7) C(5) 3.92(2) yes 55501
C(7) C(6) 2.63(2) yes 55501
C(7) C(9) 2.49(2) yes 55501
C(8) Se(1) 2.85(1) yes 55501
C(8) Se(2) 2.84(1) yes 55501
C(8) Se(4) 3.77(1) yes 55501
C(8) Se(4) 3.84(1) yes 65501
C(8) S(3) 2.70(1) yes 55501
C(8) O(3) 2.36(2) yes 55501
C(8) C(5) 3.89(2) yes 55501
C(8) C(6) 2.60(2) yes 55501
C(9) Se(4) 3.70(1) yes 55501
C(9) Se(4) 3.80(1) yes 65501
C(9) S(4) 2.74(2) yes 55501
C(9) O(3) 2.88(2) yes 55501
C(9) C(6) 3.94(2) yes 55501
C(9) C(7) 2.49(2) yes 55501
C(9) C(10) 2.70(2) yes 55501
C(9) C(11) 2.69(2) yes 55501
C(9) C(22) 3.74(2) yes 55501
C(9) C(22) 3.72(2) yes 65501
C(10) Br(2) 3.89(2) yes 55401
C(10) Br(4) 3.89(2) yes 45401
C(10) Se(2) 2.73(2) yes 55501
C(10) C(9) 2.70(2) yes 55501
C(10) C(22) 3.97(3) yes 55501
C(10) C(22) 3.94(2) yes 65501
C(11) Br(2) 3.98(2) yes 55401
C(11) Se(1) 2.79(2) yes 55501
C(11) C(9) 2.69(2) yes 55501
C(11) C(21) 3.66(2) yes 55501
C(11) C(21) 3.53(2) yes 65501
C(11) C(22) 3.85(2) yes 55501
C(11) C(22) 3.72(2) yes 65501
C(12) Br(3) 3.84(2) yes 55501
C(12) Br(4) 3.88(2) yes 45501
C(12) S(5) 3.91(2) yes 55501
C(12) O(5) 2.37(2) yes 55501
C(12) C(14) 2.31(2) yes 55501
C(12) C(15) 2.64(3) yes 55501
C(13) Br(3) 3.99(2) yes 55501
C(13) Br(4) 3.90(2) yes 45501
C(13) Cl(1) 3.68(2) yes 55501
C(13) S(6) 3.90(2) yes 55501
C(13) O(4) 2.41(2) yes 55501
C(13) C(2) 3.85(4) yes 45501
C(13) C(14) 2.64(2) yes 55501
C(13) C(15) 2.32(3) yes 55501
C(14) S(6) 2.62(2) yes 55501
C(14) O(5) 2.40(2) yes 55501
C(14) C(12) 2.31(2) yes 55501
C(14) C(13) 2.64(2) yes 55501
C(14) C(16) 2.51(2) yes 55501
C(14) C(17) 3.84(2) yes 55501
C(15) S(5) 2.62(1) yes 55501
C(15) O(2) 3.92(2) yes 45501
C(15) O(2) 3.74(2) yes 55501
C(15) O(4) 2.40(2) yes 55501
C(15) C(12) 2.64(3) yes 55501
C(15) C(13) 2.32(3) yes 55501
C(15) C(16) 2.50(2) yes 55501
C(15) C(17) 3.84(2) yes 55501
C(16) S(7) 2.71(1) yes 55501
C(16) S(8) 2.74(2) yes 55501
C(16) O(4) 3.84(2) yes 55501
C(16) O(5) 3.84(2) yes 55501
C(16) C(14) 2.51(2) yes 55501
C(16) C(15) 2.50(2) yes 55501
C(16) C(18) 3.98(2) yes 55501
C(16) C(19) 3.92(2) yes 55501
C(17) S(5) 2.69(2) yes 55501
C(17) S(6) 2.73(1) yes 55501
C(17) O(6) 3.81(2) yes 55501
C(17) C(14) 3.84(2) yes 55501
C(17) C(15) 3.84(2) yes 55501
C(17) C(18) 2.64(2) yes 55501
C(17) C(19) 2.59(2) yes 55501
C(17) C(20) 3.93(2) yes 55501
C(18) Se(3) 3.13(1) yes 55501
C(18) S(7) 1.80(2) yes 55501
C(18) S(8) 2.72(1) yes 55501
C(18) C(16) 3.98(2) yes 55501
C(18) C(17) 2.64(2) yes 55501
C(18) C(20) 2.42(2) yes 55501
C(19) Se(3) 2.89(1) yes 55501
C(19) Se(4) 2.84(2) yes 55501
C(19) S(7) 2.70(2) yes 55501
C(19) O(6) 2.37(1) yes 55501
C(19) C(16) 3.92(2) yes 55501
C(19) C(17) 2.59(2) yes 55501
C(20) Se(2) 3.96(1) yes 45501
C(20) Se(2) 3.85(1) yes 55501
C(20) S(8) 2.73(1) yes 55501
C(20) O(6) 2.83(2) yes 55501
C(20) C(17) 3.93(2) yes 55501
C(20) C(18) 2.42(2) yes 55501
C(20) C(21) 2.74(2) yes 55501
C(20) C(22) 2.74(2) yes 55501
C(21) Se(2) 3.66(2) yes 45501
C(21) Se(2) 3.77(1) yes 55501
C(21) Se(4) 2.76(1) yes 55501
C(21) C(11) 3.53(2) yes 45501
C(21) C(11) 3.66(2) yes 55501
C(21) C(20) 2.74(2) yes 55501
C(22) Br(1) 3.74(2) yes 45401
C(22) Se(2) 3.61(2) yes 45501
C(22) Se(2) 3.72(2) yes 55501
C(22) Se(3) 2.79(2) yes 55501
C(22) C(9) 3.72(2) yes 45501
C(22) C(9) 3.74(2) yes 55501
C(22) C(10) 3.94(2) yes 45501
C(22) C(10) 3.97(3) yes 55501
C(22) C(11) 3.72(2) yes 45501
C(22) C(11) 3.85(2) yes 55501
C(22) C(20) 2.74(2) yes 55501
