Supplementary Material (ESI) for Chemical Communications
This journal is (C) The Royal Society of Chemistry

data_global

_publ_contact_author_email       NAKANISI@SYS.WAKAYAMA-U.AC.JP

_publ_contact_author_name        'Prof Waro Nakanishi'
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182
_publ_contact_author_address     
;
Department of Material Science and Chemistry, Faculty of Systems
Engineering
Wakayama University
930 Sakaedani
Wakayama
640-8510
JAPAN
;

_publ_section_title              
;
First Br4 Four Centre-Six Electron and Se2Br5 Seven
Centre-Ten Electron Bonds in Nonionic Bromine Adducts of Selenanthrene
;

_publ_section_references         
;
ENTER OTHER REFERENCES
Molecular Structure Corporation. (1995). teXsan.
Single Crystal Structure Analysis Software. Version 1.7.
MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA.
Zachariasen, W. H. (1967). Acta Cryst. 23, 558-564.
;

loop_
_publ_author_name
'Waro Nakanishi'
'Satoko Hayashi'
'Kohei Tamao'
'Shigehiro Yamaguchi'

data_T_(triclinic)
_database_code_depnum_ccdc_archive 'CCDC 219237'
#------------------------------------------------------------------------------
_audit_creation_date             'Wed Oct  8 18:18:11 2003'
_audit_creation_method           'from TEXRAY.INF file'
_audit_update_record             ?
#------------------------------------------------------------------------------
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_structure_solution    ?
_computing_structure_refinement  teXsan
_computing_publication_material  teXsan
_computing_molecular_graphics    ?
#------------------------------------------------------------------------------
_chemical_compound_source        ?
_chemical_name_common            ?
_chemical_formula_weight         2039.50
_chemical_formula_analytical     ?
_chemical_formula_sum            'C24 H16 Br5 Se4 '
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_melting_point          ?
#------------------------------------------------------------------------------
_cell_length_a                   10.6128(5)
_cell_length_b                   13.0950(6)
_cell_length_c                   10.4855(4)
_cell_angle_alpha                99.762(3)
_cell_angle_beta                 106.388(4)
_cell_angle_gamma                79.458(3)
_cell_volume                     1363.6400
_cell_formula_units_Z            1
_cell_measurement_temperature    203.2
_cell_measurement_reflns_used    0
_cell_measurement_theta_min      0.0
_cell_measurement_theta_max      0.0
#------------------------------------------------------------------------------
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1         '
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
_exptl_crystal_description       prismatic
_exptl_crystal_colour            deep
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    2.483
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_F_000             942.00
_exptl_absorpt_coefficient_mu    12.743
_exptl_absorpt_correction_type   none
_exptl_special_details           
;
?
;
#------------------------------------------------------------------------------
_diffrn_special_details          
;
?
;
_diffrn_ambient_temperature      203.2
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           'Mo K¥a'
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_detector       'Imaging Plate'
_diffrn_measurement_device       'Rigaku RAXISII'
_diffrn_measurement_method       ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0.00
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
_diffrn_reflns_number            5194
_reflns_number_total             5194
_reflns_number_observed          4209
_reflns_observed_criterion       >3.0sigma(I)
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_av_sigmaI/netI    0.019
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         0.00
_diffrn_reflns_theta_max         0.00
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
#------------------------------------------------------------------------------
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0 48 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H 0 32 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
Se 0 8 -0.093 2.226
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Br 0 10 -0.290 2.459
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
#------------------------------------------------------------------------------
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_occupancy
_atom_site_refinement_flags
Br(1) 1.09283(8) 0.34329(6) 0.63679(7) 0.0241(2) Uani d . 1.00 .
Br(2) 0.80567(8) 0.04479(6) 0.48386(7) 0.0243(2) Uani d . 1.00 .
Br(3) 1.01372(8) 0.45707(6) 0.89691(8) 0.0296(2) Uani d . 1.00 .
Br(4) 0.41780(8) 0.40219(6) -0.01528(8) 0.0286(2) Uani d . 1.00 .
Br(5) 0.11135(7) 0.11853(6) -0.12498(7) 0.0238(2) Uani d . 1.00 .
Se(1) 0.93778(7) 0.19969(5) 0.55470(6) 0.0163(2) Uani d . 1.00 .
Se(2) 0.76940(9) 0.44495(6) 0.43786(9) 0.0319(2) Uani d . 1.00 .
Se(3) 0.28389(7) 0.25591(5) -0.05706(6) 0.0161(2) Uani d . 1.00 .
Se(4) 0.59883(7) 0.14624(7) 0.15585(7) 0.0279(2) Uani d . 1.00 .
C(1) 0.7961(7) 0.2875(5) 0.6179(7) 0.020(2) Uani d . 1.00 .
C(2) 0.7338(7) 0.3820(5) 0.5715(7) 0.021(2) Uani d . 1.00 .
C(3) 0.6346(8) 0.4413(6) 0.6303(8) 0.026(2) Uani d . 1.00 .
C(4) 0.5985(8) 0.4030(7) 0.7272(8) 0.029(2) Uani d . 1.00 .
C(5) 0.6611(8) 0.3093(6) 0.7723(8) 0.027(2) Uani d . 1.00 .
C(6) 0.7602(8) 0.2512(6) 0.7185(8) 0.024(2) Uani d . 1.00 .
C(7) 0.9009(7) 0.2315(5) 0.3732(7) 0.019(2) Uani d . 1.00 .
C(8) 0.8372(7) 0.3266(6) 0.3305(7) 0.022(2) Uani d . 1.00 .
C(9) 0.8259(8) 0.3428(7) 0.2010(9) 0.030(2) Uani d . 1.00 .
C(10) 0.8786(8) 0.2638(7) 0.1147(7) 0.029(2) Uani d . 1.00 .
C(11) 0.9388(8) 0.1687(7) 0.1574(7) 0.027(2) Uani d . 1.00 .
C(12) 0.9498(8) 0.1508(6) 0.2864(7) 0.025(2) Uani d . 1.00 .
C(13) 0.4209(7) 0.1579(5) -0.1156(7) 0.018(2) Uani d . 1.00 .
C(14) 0.5408(7) 0.1209(5) -0.0338(7) 0.017(2) Uani d . 1.00 .
C(15) 0.6378(7) 0.0596(6) -0.0911(8) 0.023(2) Uani d . 1.00 .
C(16) 0.6106(8) 0.0380(6) -0.2320(9) 0.030(2) Uani d . 1.00 .
C(17) 0.4895(8) 0.0746(6) -0.3111(8) 0.026(2) Uani d . 1.00 .
C(18) 0.3936(8) 0.1346(6) -0.2553(7) 0.024(2) Uani d . 1.00 .
C(19) 0.3223(7) 0.2452(5) 0.1318(6) 0.017(2) Uani d . 1.00 .
C(20) 0.4435(7) 0.2084(6) 0.2103(7) 0.020(2) Uani d . 1.00 .
C(21) 0.4584(8) 0.2177(6) 0.3493(7) 0.025(2) Uani d . 1.00 .
C(22) 0.3524(8) 0.2627(7) 0.4012(7) 0.027(2) Uani d . 1.00 .
C(23) 0.2297(8) 0.2986(6) 0.3211(8) 0.027(2) Uani d . 1.00 .
C(24) 0.2134(8) 0.2907(6) 0.1851(7) 0.024(2) Uani d . 1.00 .
H(1) 0.5928 0.5075 0.6029 0.0314 Uiso calc . 1.00 .
H(2) 0.5292 0.4420 0.7637 0.0349 Uiso calc . 1.00 .
H(3) 0.6360 0.2846 0.8404 0.0329 Uiso calc . 1.00 .
H(4) 0.8039 0.1866 0.7498 0.0291 Uiso calc . 1.00 .
H(5) 0.7825 0.4077 0.1704 0.0364 Uiso calc . 1.00 .
H(6) 0.8728 0.2758 0.0263 0.0353 Uiso calc . 1.00 .
H(7) 0.9728 0.1150 0.0977 0.0329 Uiso calc . 1.00 .
H(8) 0.9899 0.0849 0.3156 0.0301 Uiso calc . 1.00 .
H(9) 0.7209 0.0327 -0.0360 0.0275 Uiso calc . 1.00 .
H(10) 0.6766 -0.0021 -0.2723 0.0355 Uiso calc . 1.00 .
H(11) 0.4717 0.0582 -0.4057 0.0312 Uiso calc . 1.00 .
H(12) 0.3099 0.1600 -0.3106 0.0291 Uiso calc . 1.00 .
H(13) 0.5409 0.1930 0.4071 0.0304 Uiso calc . 1.00 .
H(14) 0.3640 0.2694 0.4953 0.0327 Uiso calc . 1.00 .
H(15) 0.1579 0.3282 0.3593 0.0324 Uiso calc . 1.00 .
H(16) 0.1305 0.3153 0.1279 0.0290 Uiso calc . 1.00 .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Br(1) 0.0266(4) 0.0282(4) 0.0218(4) -0.0134(3) 0.0085(3) 0.0004(3)
Br(2) 0.0254(4) 0.0214(4) 0.0285(4) -0.0090(3) 0.0081(3) 0.0009(3)
Br(3) 0.0311(4) 0.0244(4) 0.0325(4) -0.0014(3) 0.0106(3) 0.0001(3)
Br(4) 0.0369(5) 0.0218(4) 0.0358(4) -0.0154(3) 0.0197(3) -0.0028(3)
Br(5) 0.0238(4) 0.0260(4) 0.0238(4) -0.0109(3) 0.0056(3) 0.0020(3)
Se(1) 0.0172(3) 0.0183(3) 0.0156(3) -0.0053(3) 0.0056(3) 0.0025(3)
Se(2) 0.0443(5) 0.0204(4) 0.0398(5) 0.0005(3) 0.0236(4) 0.0115(3)
Se(3) 0.0169(3) 0.0169(3) 0.0168(3) -0.0056(2) 0.0069(3) 0.0009(3)
Se(4) 0.0166(4) 0.0437(5) 0.0233(4) -0.0045(3) 0.0042(3) 0.0047(3)
C(1) 0.022(4) 0.018(3) 0.022(3) -0.001(3) 0.010(3) -0.003(3)
C(2) 0.016(3) 0.021(3) 0.025(4) -0.002(3) 0.007(3) 0.003(3)
C(3) 0.030(4) 0.023(4) 0.027(4) -0.002(3) 0.014(3) -0.005(3)
C(4) 0.021(4) 0.039(4) 0.026(4) -0.005(3) 0.008(3) -0.005(3)
C(5) 0.027(4) 0.036(4) 0.027(4) -0.006(3) 0.018(3) 0.004(3)
C(6) 0.022(4) 0.025(4) 0.030(4) -0.002(3) 0.015(3) 0.006(3)
C(7) 0.021(3) 0.021(3) 0.017(3) -0.007(3) 0.007(3) 0.004(3)
C(8) 0.020(4) 0.023(3) 0.028(4) -0.008(3) 0.009(3) 0.005(3)
C(9) 0.025(4) 0.034(4) 0.037(4) -0.008(3) 0.010(3) 0.010(4)
C(10) 0.027(4) 0.046(5) 0.020(3) -0.013(4) 0.003(3) 0.012(3)
C(11) 0.025(4) 0.041(4) 0.020(3) -0.016(3) 0.010(3) -0.002(3)
C(12) 0.028(4) 0.028(4) 0.023(4) -0.014(3) 0.010(3) 0.000(3)
C(13) 0.019(3) 0.017(3) 0.020(3) -0.005(3) 0.011(3) -0.002(3)
C(14) 0.020(3) 0.013(3) 0.021(3) -0.003(3) 0.008(3) 0.004(3)
C(15) 0.009(3) 0.023(3) 0.036(4) 0.005(3) 0.004(3) 0.012(3)
C(16) 0.027(4) 0.027(4) 0.043(5) -0.008(3) 0.021(4) 0.000(4)
C(17) 0.032(4) 0.026(4) 0.026(4) -0.007(3) 0.016(3) -0.001(3)
C(18) 0.032(4) 0.028(4) 0.014(3) -0.010(3) 0.006(3) -0.001(3)
C(19) 0.019(3) 0.023(3) 0.013(3) -0.007(3) 0.007(3) 0.001(3)
C(20) 0.015(3) 0.024(3) 0.023(3) -0.007(3) 0.002(3) 0.005(3)
C(21) 0.034(4) 0.026(4) 0.020(3) -0.012(3) 0.009(3) 0.001(3)
C(22) 0.035(4) 0.036(4) 0.015(3) -0.017(3) 0.007(3) 0.002(3)
C(23) 0.032(4) 0.029(4) 0.025(4) -0.007(3) 0.018(3) -0.004(3)
C(24) 0.026(4) 0.025(4) 0.026(4) -0.007(3) 0.014(3) -0.002(3)
#------------------------------------------------------------------------------
_refine_special_details          
;
?
;
_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      'w = 1/[¥s^2^(Fo) + 0.00260|Fo|^2^]'
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     
;
Zachariasen(1967) type 2 Gaussian isotropic
;
_refine_ls_extinction_coef       0.0059(9)
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_number_reflns         4209
_refine_ls_number_parameters     299
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          ?
_refine_ls_R_factor_obs          0.0473
_refine_ls_wR_factor_all         ?
_refine_ls_wR_factor_obs         0.0708
_refine_ls_goodness_of_fit_all   ?
_refine_ls_goodness_of_fit_obs   1.232
_refine_ls_shift/esd_max         0.0010
_refine_ls_shift/esd_mean        0.0000
_refine_diff_density_min         -2.00
_refine_diff_density_max         1.30
#------------------------------------------------------------------------------
_geom_special_details            
;
?
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br(1) Se(1) 2.6017(9) 1_555 1_555 yes
Br(2) Se(1) 2.5641(9) 1_555 1_555 yes
Br(3) Br(3) 2.331(2) 1_555 2_767 yes
Br(4) Se(3) 2.4982(9) 1_555 1_555 yes
Br(5) Se(3) 2.6705(9) 1_555 1_555 yes
Se(1) C(1) 1.922(7) 1_555 1_555 yes
Se(1) C(7) 1.933(7) 1_555 1_555 yes
Se(2) C(2) 1.895(7) 1_555 1_555 yes
Se(2) C(8) 1.909(7) 1_555 1_555 yes
Se(3) C(13) 1.922(7) 1_555 1_555 yes
Se(3) C(19) 1.930(7) 1_555 1_555 yes
Se(4) C(14) 1.898(7) 1_555 1_555 yes
Se(4) C(20) 1.894(7) 1_555 1_555 yes
C(1) C(2) 1.39(1) 1_555 1_555 yes
C(1) C(6) 1.396(10) 1_555 1_555 yes
C(2) C(3) 1.413(9) 1_555 1_555 yes
C(3) C(4) 1.38(1) 1_555 1_555 yes
C(4) C(5) 1.38(1) 1_555 1_555 yes
C(5) C(6) 1.378(10) 1_555 1_555 yes
C(7) C(8) 1.38(1) 1_555 1_555 yes
C(7) C(12) 1.398(10) 1_555 1_555 yes
C(8) C(9) 1.38(1) 1_555 1_555 yes
C(9) C(10) 1.40(1) 1_555 1_555 yes
C(10) C(11) 1.38(1) 1_555 1_555 yes
C(11) C(12) 1.38(1) 1_555 1_555 yes
C(13) C(14) 1.37(1) 1_555 1_555 yes
C(13) C(18) 1.402(9) 1_555 1_555 yes
C(14) C(15) 1.395(9) 1_555 1_555 yes
C(15) C(16) 1.41(1) 1_555 1_555 yes
C(16) C(17) 1.37(1) 1_555 1_555 yes
C(17) C(18) 1.37(1) 1_555 1_555 yes
C(19) C(20) 1.369(10) 1_555 1_555 yes
C(19) C(24) 1.415(9) 1_555 1_555 yes
C(20) C(21) 1.408(10) 1_555 1_555 yes
C(21) C(22) 1.38(1) 1_555 1_555 yes
C(22) C(23) 1.38(1) 1_555 1_555 yes
C(23) C(24) 1.38(1) 1_555 1_555 yes
#------------------------------------------------------------------------------
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br(1) Se(1) Br(2) 174.12(4) 1_555 1_555 1_555 yes
Br(1) Se(1) C(1) 92.7(2) 1_555 1_555 1_555 yes
Br(1) Se(1) C(7) 89.8(2) 1_555 1_555 1_555 yes
Br(2) Se(1) C(1) 91.6(2) 1_555 1_555 1_555 yes
Br(2) Se(1) C(7) 93.3(2) 1_555 1_555 1_555 yes
C(1) Se(1) C(7) 102.4(3) 1_555 1_555 1_555 yes
C(2) Se(2) C(8) 102.2(3) 1_555 1_555 1_555 yes
Br(4) Se(3) Br(5) 171.20(4) 1_555 1_555 1_555 yes
Br(4) Se(3) C(13) 91.5(2) 1_555 1_555 1_555 yes
Br(4) Se(3) C(19) 92.3(2) 1_555 1_555 1_555 yes
Br(5) Se(3) C(13) 93.7(2) 1_555 1_555 1_555 yes
Br(5) Se(3) C(19) 93.3(2) 1_555 1_555 1_555 yes
C(13) Se(3) C(19) 104.0(3) 1_555 1_555 1_555 yes
C(14) Se(4) C(20) 104.5(3) 1_555 1_555 1_555 yes
Se(1) C(1) C(2) 123.9(5) 1_555 1_555 1_555 yes
Se(1) C(1) C(6) 115.2(5) 1_555 1_555 1_555 yes
C(2) C(1) C(6) 120.9(6) 1_555 1_555 1_555 yes
Se(2) C(2) C(1) 127.2(5) 1_555 1_555 1_555 yes
Se(2) C(2) C(3) 114.5(6) 1_555 1_555 1_555 yes
C(1) C(2) C(3) 118.3(7) 1_555 1_555 1_555 yes
C(2) C(3) C(4) 119.9(7) 1_555 1_555 1_555 yes
C(2) C(3) H(1) 120.0 1_555 1_555 1_555 no
C(4) C(3) H(1) 120.0 1_555 1_555 1_555 no
C(3) C(4) C(5) 121.1(7) 1_555 1_555 1_555 yes
C(3) C(4) H(2) 119.4 1_555 1_555 1_555 no
C(5) C(4) H(2) 119.4 1_555 1_555 1_555 no
C(4) C(5) C(6) 119.9(7) 1_555 1_555 1_555 yes
C(4) C(5) H(3) 120.0 1_555 1_555 1_555 no
C(6) C(5) H(3) 120.0 1_555 1_555 1_555 no
C(1) C(6) C(5) 119.8(7) 1_555 1_555 1_555 yes
C(1) C(6) H(4) 120.1 1_555 1_555 1_555 no
C(5) C(6) H(4) 120.1 1_555 1_555 1_555 no
Se(1) C(7) C(8) 124.5(5) 1_555 1_555 1_555 yes
Se(1) C(7) C(12) 114.2(5) 1_555 1_555 1_555 yes
C(8) C(7) C(12) 121.3(7) 1_555 1_555 1_555 yes
Se(2) C(8) C(7) 126.2(6) 1_555 1_555 1_555 yes
Se(2) C(8) C(9) 114.6(6) 1_555 1_555 1_555 yes
C(7) C(8) C(9) 119.1(7) 1_555 1_555 1_555 yes
C(8) C(9) C(10) 120.0(8) 1_555 1_555 1_555 yes
C(8) C(9) H(5) 120.0 1_555 1_555 1_555 no
C(10) C(9) H(5) 120.0 1_555 1_555 1_555 no
C(9) C(10) C(11) 120.3(7) 1_555 1_555 1_555 yes
C(9) C(10) H(6) 119.8 1_555 1_555 1_555 no
C(11) C(10) H(6) 119.8 1_555 1_555 1_555 no
C(10) C(11) C(12) 120.4(7) 1_555 1_555 1_555 yes
C(10) C(11) H(7) 119.8 1_555 1_555 1_555 no
C(12) C(11) H(7) 119.8 1_555 1_555 1_555 no
C(7) C(12) C(11) 118.8(7) 1_555 1_555 1_555 yes
C(7) C(12) H(8) 120.6 1_555 1_555 1_555 no
C(11) C(12) H(8) 120.6 1_555 1_555 1_555 no
Se(3) C(13) C(14) 125.2(5) 1_555 1_555 1_555 yes
Se(3) C(13) C(18) 113.1(6) 1_555 1_555 1_555 yes
C(14) C(13) C(18) 121.4(6) 1_555 1_555 1_555 yes
Se(4) C(14) C(13) 127.9(5) 1_555 1_555 1_555 yes
Se(4) C(14) C(15) 112.7(5) 1_555 1_555 1_555 yes
C(13) C(14) C(15) 119.4(6) 1_555 1_555 1_555 yes
C(14) C(15) C(16) 119.0(7) 1_555 1_555 1_555 yes
C(14) C(15) H(9) 120.5 1_555 1_555 1_555 no
C(16) C(15) H(9) 120.5 1_555 1_555 1_555 no
C(15) C(16) C(17) 120.4(7) 1_555 1_555 1_555 yes
C(15) C(16) H(10) 119.8 1_555 1_555 1_555 no
C(17) C(16) H(10) 119.8 1_555 1_555 1_555 no
C(16) C(17) C(18) 120.8(7) 1_555 1_555 1_555 yes
C(16) C(17) H(11) 119.6 1_555 1_555 1_555 no
C(18) C(17) H(11) 119.6 1_555 1_555 1_555 no
C(13) C(18) C(17) 119.0(7) 1_555 1_555 1_555 yes
C(13) C(18) H(12) 120.5 1_555 1_555 1_555 no
C(17) C(18) H(12) 120.5 1_555 1_555 1_555 no
Se(3) C(19) C(20) 125.1(5) 1_555 1_555 1_555 yes
Se(3) C(19) C(24) 111.9(5) 1_555 1_555 1_555 yes
C(20) C(19) C(24) 122.6(6) 1_555 1_555 1_555 yes
Se(4) C(20) C(19) 128.0(5) 1_555 1_555 1_555 yes
Se(4) C(20) C(21) 114.3(6) 1_555 1_555 1_555 yes
C(19) C(20) C(21) 117.7(6) 1_555 1_555 1_555 yes
C(20) C(21) C(22) 119.7(7) 1_555 1_555 1_555 yes
C(20) C(21) H(13) 120.2 1_555 1_555 1_555 no
C(22) C(21) H(13) 120.2 1_555 1_555 1_555 no
C(21) C(22) C(23) 122.3(7) 1_555 1_555 1_555 yes
C(21) C(22) H(14) 118.8 1_555 1_555 1_555 no
C(23) C(22) H(14) 118.8 1_555 1_555 1_555 no
C(22) C(23) C(24) 118.8(7) 1_555 1_555 1_555 yes
C(22) C(23) H(15) 120.6 1_555 1_555 1_555 no
C(24) C(23) H(15) 120.6 1_555 1_555 1_555 no
C(19) C(24) C(23) 118.9(7) 1_555 1_555 1_555 yes
C(19) C(24) H(16) 120.6 1_555 1_555 1_555 no
C(23) C(24) H(16) 120.6 1_555 1_555 1_555 no
#------------------------------------------------------------------------------
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Br(1) Se(1) 2.6017(9) 1_555 1_555 ?
Br(2) Se(1) 2.5641(9) 1_555 1_555 ?
Br(5) Se(3) 2.6705(9) 1_555 1_555 ?
Br(1) Br(3) 3.134(1) 1_555 1_555 ?
Br(1) Se(3) 3.528(1) 1_555 1_656 ?
Br(2) C(18) 3.575(7) 1_555 2_655 ?
Br(3) Se(3) 3.504(1) 1_555 1_656 ?
Br(4) Br(4) 3.279(1) 1_555 2_665 ?
Br(5) Se(1) 3.579(1) 1_555 1_454 ?
Se(4) C(12) 3.595(8) 1_555 1_555 ?
C(10) C(24) 3.49(1) 1_555 1_655 ?
C(11) C(24) 3.49(1) 1_555 1_655 ?
C(16) C(20) 3.43(1) 1_555 2_655 ?
C(16) C(21) 3.50(1) 1_555 2_655 ?
#------------------------------------------------------------------------------

#===END

data_M_(monoclinic)
_database_code_depnum_ccdc_archive 'CCDC 219238'
#------------------------------------------------------------------------------
_audit_creation_date             'Tue Sep 28 18:41:23 2003'
_audit_creation_method           'from TEXRAY.INF file'
_audit_update_record             ?
#------------------------------------------------------------------------------
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_structure_solution    ?
_computing_structure_refinement  teXsan
_computing_publication_material  teXsan
_computing_molecular_graphics    ?
#------------------------------------------------------------------------------
_chemical_compound_source        ?
_chemical_name_common            ?
_chemical_formula_weight         2039.50
_chemical_formula_analytical     ?
_chemical_formula_sum            'C48 H32 Br10 Se8'
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_melting_point          ?
#------------------------------------------------------------------------------
_cell_length_a                   9.0412(2)
_cell_length_b                   20.6912(6)
_cell_length_c                   14.7923(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.369(2)
_cell_angle_gamma                90
_cell_volume                     2759.2000
_cell_formula_units_Z            2
_cell_measurement_temperature    288.2
_cell_measurement_reflns_used    0
_cell_measurement_theta_min      0.0
_cell_measurement_theta_max      0.0
#------------------------------------------------------------------------------
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21         '
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,-z
_exptl_crystal_description       prismatic
_exptl_crystal_colour            deep
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    2.455
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_F_000             1884.00
_exptl_absorpt_coefficient_mu    12.596
_exptl_absorpt_correction_type   none
_exptl_special_details           
;
?
;
#------------------------------------------------------------------------------
_diffrn_special_details          
;
?
;
_diffrn_ambient_temperature      288.2
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           'Mo K¥a'
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_detector       'Imaging Plate'
_diffrn_measurement_device       'Rigaku RAXISII'
_diffrn_measurement_method       ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0.00
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
_diffrn_reflns_number            5744
_reflns_number_total             5744
_reflns_number_observed          4920
_reflns_observed_criterion       >3.0sigma(I)
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_av_sigmaI/netI    0.025
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         0.00
_diffrn_reflns_theta_max         0.00
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
#------------------------------------------------------------------------------
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0 96 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H 0 64 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
Br 0 20 -0.290 2.459
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Se 0 16 -0.093 2.226
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
#------------------------------------------------------------------------------
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_occupancy
_atom_site_refinement_flags
Br(1) 0.0791(1) 0.695(1) 0.18935(10) 0.0459(4) Uani d . 1.00 .
Br(2) 0.3258(1) 0.472(1) 0.17422(8) 0.0349(3) Uani d . 1.00 .
Br(3) 0.6534(1) 0.644(1) 0.42926(9) 0.0435(3) Uani d . 1.00 .
Br(4) 0.7551(2) 0.728(1) 0.5221(1) 0.0574(4) Uani d . 1.00 .
Br(5) 0.9023(1) 0.860(1) 0.5896(1) 0.0511(4) Uani d . 1.00 .
Br(6) 1.1189(1) 1.007(1) 0.82516(8) 0.0370(3) Uani d . 1.00 .
Br(7) 0.1318(1) 0.596(1) 0.96226(8) 0.0403(3) Uani d . 1.00 .
Br(8) 0.3938(2) 0.484(1) 0.68564(9) 0.0483(4) Uani d . 1.00 .
Br(9) 0.1244(2) 0.999(1) 0.3209(1) 0.0512(4) Uani d . 1.00 .
Br(10) 0.3663(2) 0.853(1) 0.07096(10) 0.0474(4) Uani d . 1.00 .
Se(1) 0.2159(1) 0.590(1) 0.18779(7) 0.0280(3) Uani d . 1.00 .
Se(2) 0.5280(1) 0.559(1) 0.31390(8) 0.0318(3) Uani d . 1.00 .
Se(3) 1.0240(1) 0.925(1) 0.71135(7) 0.0290(3) Uani d . 1.00 .
Se(4) 1.3377(1) 0.863(1) 0.81591(9) 0.0432(3) Uani d . 1.00 .
Se(5) 0.2737(1) 0.545(1) 0.82000(7) 0.0295(3) Uani d . 1.00 .
Se(6) 0.5745(2) 0.643(1) 0.7230(1) 0.0577(5) Uani d . 1.00 .
Se(7) 0.2347(1) 0.921(1) 0.20104(8) 0.0319(3) Uani d . 1.00 .
Se(8) -0.0690(2) 0.844(1) 0.3273(1) 0.0523(4) Uani d . 1.00 .
C(1) 0.407(1) 0.630(1) 0.1643(8) 0.030(2) Uani d . 1.00 .
C(2) 0.531(1) 0.618(1) 0.2159(8) 0.031(2) Uani d . 1.00 .
C(3) 0.660(1) 0.650(1) 0.1917(9) 0.034(3) Uani d . 1.00 .
C(4) 0.673(1) 0.691(2) 0.1179(9) 0.039(3) Uani d . 1.00 .
C(5) 0.555(1) 0.703(1) 0.0670(9) 0.040(3) Uani d . 1.00 .
C(6) 0.421(1) 0.672(1) 0.0908(9) 0.038(3) Uani d . 1.00 .
C(7) 0.205(1) 0.582(1) 0.3180(7) 0.028(2) Uani d . 1.00 .
C(8) 0.331(1) 0.570(1) 0.3670(7) 0.031(2) Uani d . 1.00 .
C(9) 0.311(1) 0.561(2) 0.4607(8) 0.046(3) Uani d . 1.00 .
C(10) 0.170(1) 0.563(2) 0.5037(8) 0.045(3) Uani d . 1.00 .
C(11) 0.047(1) 0.578(2) 0.4557(9) 0.043(3) Uani d . 1.00 .
C(12) 0.067(1) 0.589(2) 0.3636(9) 0.038(3) Uani d . 1.00 .
C(13) 1.219(1) 0.913(1) 0.6501(7) 0.029(2) Uani d . 1.00 .
C(14) 1.339(1) 0.888(1) 0.6929(8) 0.035(2) Uani d . 1.00 .
C(15) 1.476(1) 0.885(2) 0.6407(9) 0.043(3) Uani d . 1.00 .
C(16) 1.492(2) 0.906(2) 0.5534(10) 0.047(3) Uani d . 1.00 .
C(17) 1.366(2) 0.931(2) 0.5127(9) 0.049(4) Uani d . 1.00 .
C(18) 1.232(1) 0.936(2) 0.5615(8) 0.038(3) Uani d . 1.00 .
C(19) 1.019(1) 0.853(2) 0.7959(8) 0.036(3) Uani d . 1.00 .
C(20) 1.140(1) 0.831(1) 0.8359(9) 0.039(3) Uani d . 1.00 .
C(21) 1.123(2) 0.782(2) 0.9003(9) 0.047(3) Uani d . 1.00 .
C(22) 0.979(2) 0.756(2) 0.923(1) 0.054(4) Uani d . 1.00 .
C(23) 0.861(2) 0.776(2) 0.880(1) 0.050(4) Uani d . 1.00 .
C(24) 0.877(1) 0.826(2) 0.8134(9) 0.040(3) Uani d . 1.00 .
C(25) 0.253(1) 0.621(2) 0.7501(7) 0.033(2) Uani d . 1.00 .
C(26) 0.366(1) 0.657(1) 0.7141(9) 0.040(2) Uani d . 1.00 .
C(27) 0.338(2) 0.712(2) 0.662(1) 0.053(4) Uani d . 1.00 .
C(28) 0.191(2) 0.726(2) 0.6460(9) 0.053(3) Uani d . 1.00 .
C(29) 0.078(2) 0.690(2) 0.6836(9) 0.052(4) Uani d . 1.00 .
C(30) 0.106(1) 0.637(2) 0.7380(9) 0.043(3) Uani d . 1.00 .
C(31) 0.461(1) 0.557(1) 0.8735(8) 0.033(2) Uani d . 1.00 .
C(32) 0.574(1) 0.595(1) 0.8336(9) 0.038(3) Uani d . 1.00 .
C(33) 0.704(1) 0.598(2) 0.8788(9) 0.041(3) Uani d . 1.00 .
C(34) 0.718(1) 0.565(2) 0.9569(9) 0.047(3) Uani d . 1.00 .
C(35) 0.606(1) 0.526(2) 0.9940(8) 0.040(3) Uani d . 1.00 .
C(36) 0.475(1) 0.522(2) 0.9512(8) 0.032(3) Uani d . 1.00 .
C(37) 0.044(1) 0.902(2) 0.1547(9) 0.037(2) Uani d . 1.00 .
C(38) -0.069(1) 0.871(1) 0.2038(9) 0.038(2) Uani d . 1.00 .
C(39) -0.199(1) 0.859(2) 0.162(1) 0.046(3) Uani d . 1.00 .
C(40) -0.215(1) 0.882(2) 0.076(1) 0.049(3) Uani d . 1.00 .
C(41) -0.102(1) 0.913(2) 0.027(1) 0.046(3) Uani d . 1.00 .
C(42) 0.031(1) 0.923(2) 0.0676(8) 0.037(3) Uani d . 1.00 .
C(43) 0.253(1) 0.851(2) 0.2879(9) 0.040(3) Uani d . 1.00 .
C(44) 0.133(1) 0.823(2) 0.3366(8) 0.038(2) Uani d . 1.00 .
C(45) 0.165(2) 0.774(2) 0.3998(10) 0.054(4) Uani d . 1.00 .
C(46) 0.307(2) 0.755(2) 0.4089(10) 0.058(4) Uani d . 1.00 .
C(47) 0.422(2) 0.785(2) 0.359(1) 0.063(5) Uani d . 1.00 .
C(48) 0.399(1) 0.833(2) 0.2977(10) 0.047(3) Uani d . 1.00 .
H(1) 0.7485 0.6452 0.2296 0.0406 Uiso calc . 1.00 .
H(2) 0.7652 0.7123 0.1058 0.0471 Uiso calc . 1.00 .
H(3) 0.5552 0.7324 0.0159 0.0479 Uiso calc . 1.00 .
H(4) 0.3334 0.6825 0.0532 0.0416 Uiso calc . 1.00 .
H(5) 0.3980 0.5568 0.5002 0.0564 Uiso calc . 1.00 .
H(6) 0.1680 0.5569 0.5668 0.0556 Uiso calc . 1.00 .
H(7) -0.0474 0.5810 0.4806 0.0473 Uiso calc . 1.00 .
H(8) -0.0181 0.6056 0.3273 0.0477 Uiso calc . 1.00 .
H(9) 1.5614 0.8679 0.6719 0.0527 Uiso calc . 1.00 .
H(10) 1.5813 0.9047 0.5246 0.0597 Uiso calc . 1.00 .
H(11) 1.3643 0.9480 0.4524 0.0601 Uiso calc . 1.00 .
H(12) 1.1482 0.9582 0.5312 0.0450 Uiso calc . 1.00 .
H(13) 1.2100 0.7669 0.9317 0.0582 Uiso calc . 1.00 .
H(14) 0.9749 0.7283 0.9700 0.0668 Uiso calc . 1.00 .
H(15) 0.7684 0.7595 0.8900 0.0552 Uiso calc . 1.00 .
H(16) 0.7888 0.8455 0.7815 0.0467 Uiso calc . 1.00 .
H(17) 0.4151 0.7398 0.6382 0.0654 Uiso calc . 1.00 .
H(18) 0.1623 0.7646 0.6091 0.0614 Uiso calc . 1.00 .
H(19) -0.0226 0.7038 0.6699 0.0585 Uiso calc . 1.00 .
H(20) 0.0301 0.6157 0.7656 0.0570 Uiso calc . 1.00 .
H(21) 0.7838 0.6247 0.8581 0.0522 Uiso calc . 1.00 .
H(22) 0.8122 0.5687 0.9900 0.0553 Uiso calc . 1.00 .
H(23) 0.6280 0.5055 1.0493 0.0453 Uiso calc . 1.00 .
H(24) 0.3964 0.4988 0.9725 0.0375 Uiso calc . 1.00 .
H(25) -0.2741 0.8376 0.1886 0.0540 Uiso calc . 1.00 .
H(26) -0.3110 0.8793 0.0441 0.0631 Uiso calc . 1.00 .
H(27) -0.1237 0.9290 -0.0336 0.0594 Uiso calc . 1.00 .
H(28) 0.1099 0.9449 0.0387 0.0435 Uiso calc . 1.00 .
H(29) 0.0907 0.7575 0.4348 0.0675 Uiso calc . 1.00 .
H(30) 0.3337 0.7231 0.4497 0.0757 Uiso calc . 1.00 .
H(31) 0.5200 0.7701 0.3712 0.0718 Uiso calc . 1.00 .
H(32) 0.4766 0.8546 0.2646 0.0508 Uiso calc . 1.00 .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Br(1) 0.0448(7) 0.0402(6) 0.0502(8) 0.0102(5) -0.0134(6) -0.0016(6)
Br(2) 0.0440(6) 0.0299(5) 0.0294(6) -0.0025(4) -0.0077(4) -0.0017(4)
Br(3) 0.0409(6) 0.0449(7) 0.0417(7) -0.0016(5) -0.0154(5) 0.0050(5)
Br(4) 0.0686(9) 0.0631(9) 0.0368(7) -0.0240(7) -0.0197(6) 0.0006(6)
Br(5) 0.0466(7) 0.0599(9) 0.0435(7) -0.0057(6) -0.0181(6) -0.0180(6)
Br(6) 0.0435(6) 0.0336(6) 0.0317(6) -0.0016(5) -0.0118(5) -0.0076(5)
Br(7) 0.0421(6) 0.0494(7) 0.0281(6) 0.0048(5) -0.0047(4) -0.0030(5)
Br(8) 0.0681(9) 0.0467(8) 0.0295(6) 0.0145(6) 0.0009(6) -0.0050(5)
Br(9) 0.0687(9) 0.0432(7) 0.0400(7) 0.0133(6) -0.0065(6) -0.0082(6)
Br(10) 0.0481(7) 0.0502(8) 0.0431(8) 0.0080(6) -0.0017(5) -0.0076(6)
Se(1) 0.0311(5) 0.0300(5) 0.0211(5) -0.0023(4) -0.0101(4) 0.0002(4)
Se(2) 0.0327(5) 0.0307(6) 0.0300(6) 0.0023(4) -0.0119(4) 0.0009(4)
Se(3) 0.0326(5) 0.0282(5) 0.0249(5) -0.0010(4) -0.0073(4) -0.0012(4)
Se(4) 0.0425(7) 0.0493(7) 0.0350(7) 0.0014(5) -0.0162(5) 0.0055(6)
Se(5) 0.0343(6) 0.0300(5) 0.0229(5) -0.0006(4) -0.0056(4) 0.0029(4)
Se(6) 0.0457(8) 0.075(1) 0.0519(9) -0.0061(7) 0.0003(6) 0.0354(8)
Se(7) 0.0354(6) 0.0301(5) 0.0285(6) 0.0016(4) -0.0082(4) 0.0022(4)
Se(8) 0.0466(8) 0.0702(10) 0.0405(8) 0.0020(6) 0.0051(6) 0.0176(7)
C(1) 0.029(3) 0.026(5) 0.034(5) -0.001(3) -0.008(3) -0.003(4)
C(2) 0.027(4) 0.029(5) 0.035(5) -0.003(4) -0.006(3) 0.003(3)
C(3) 0.029(5) 0.030(6) 0.042(6) -0.011(4) -0.003(4) 0.002(4)
C(4) 0.041(6) 0.038(6) 0.039(6) -0.002(5) 0.001(4) 0.008(5)
C(5) 0.042(5) 0.032(6) 0.044(7) 0.004(4) -0.001(4) 0.013(5)
C(6) 0.040(5) 0.035(6) 0.036(6) -0.001(4) -0.008(4) 0.008(4)
C(7) 0.026(4) 0.035(5) 0.021(2) -0.001(4) -0.016(3) -0.002(4)
C(8) 0.037(3) 0.037(6) 0.016(4) 0.009(4) -0.019(2) -0.001(4)
C(9) 0.044(5) 0.075(9) 0.018(4) 0.005(6) -0.010(4) -0.002(6)
C(10) 0.044(5) 0.067(9) 0.024(6) -0.005(6) -0.004(4) 0.002(6)
C(11) 0.024(6) 0.058(8) 0.047(6) 0.003(5) 0.007(4) -0.002(6)
C(12) 0.027(5) 0.041(6) 0.044(5) 0.009(5) -0.003(4) -0.008(5)
C(13) 0.033(3) 0.031(5) 0.023(4) -0.001(4) -0.006(2) -0.002(4)
C(14) 0.037(4) 0.033(6) 0.032(3) 0.000(4) -0.016(3) -0.009(4)
C(15) 0.037(5) 0.049(7) 0.042(6) 0.001(5) -0.010(4) 0.004(6)
C(16) 0.050(7) 0.053(8) 0.039(6) 0.003(5) 0.007(5) -0.013(5)
C(17) 0.048(5) 0.075(10) 0.025(6) -0.014(6) -0.002(4) 0.007(6)
C(18) 0.047(5) 0.046(7) 0.018(4) -0.001(5) -0.010(4) -0.004(4)
C(19) 0.045(5) 0.032(5) 0.030(6) -0.002(4) -0.007(4) 0.004(3)
C(20) 0.047(3) 0.030(6) 0.040(7) 0.005(4) -0.004(4) 0.006(4)
C(21) 0.072(7) 0.038(6) 0.029(6) 0.006(6) -0.007(5) 0.005(5)
C(22) 0.075(7) 0.043(7) 0.046(8) 0.013(6) 0.015(6) 0.009(6)
C(23) 0.066(8) 0.040(7) 0.047(8) -0.008(6) 0.017(6) 0.017(5)
C(24) 0.050(6) 0.028(6) 0.043(7) -0.008(5) 0.005(5) 0.004(4)
C(25) 0.043(4) 0.035(5) 0.018(5) 0.004(4) -0.010(4) 0.003(3)
C(26) 0.048(2) 0.041(6) 0.031(6) 0.000(4) -0.003(5) 0.015(5)
C(27) 0.087(7) 0.032(6) 0.040(7) 0.005(6) -0.007(7) 0.009(5)
C(28) 0.090(7) 0.042(7) 0.021(6) 0.013(6) -0.026(6) 0.002(5)
C(29) 0.068(8) 0.051(7) 0.031(6) 0.019(5) -0.032(5) -0.013(4)
C(30) 0.044(5) 0.056(7) 0.028(6) 0.006(6) -0.009(5) -0.003(5)
C(31) 0.029(4) 0.042(6) 0.027(5) 0.010(4) -0.002(3) 0.015(4)
C(32) 0.026(5) 0.038(6) 0.048(6) -0.001(4) -0.005(4) 0.007(4)
C(33) 0.020(5) 0.057(8) 0.046(6) -0.010(5) 0.011(4) -0.002(5)
C(34) 0.030(5) 0.059(8) 0.048(7) 0.021(5) -0.012(5) 0.002(5)
C(35) 0.035(5) 0.056(7) 0.027(6) 0.019(4) -0.013(4) -0.010(5)
C(36) 0.036(5) 0.039(6) 0.020(5) 0.000(4) -0.012(4) 0.002(4)
C(37) 0.038(4) 0.035(6) 0.035(5) 0.002(4) -0.011(4) 0.002(4)
C(38) 0.040(5) 0.032(6) 0.040(3) 0.007(4) -0.007(4) 0.004(5)
C(39) 0.039(6) 0.043(7) 0.056(7) -0.002(5) -0.005(5) -0.008(6)
C(40) 0.033(6) 0.056(8) 0.054(6) 0.002(5) -0.022(5) -0.015(6)
C(41) 0.036(5) 0.046(7) 0.054(8) 0.017(4) -0.016(4) -0.009(6)
C(42) 0.033(5) 0.042(6) 0.034(5) 0.005(4) -0.002(4) 0.002(5)
C(43) 0.048(5) 0.040(6) 0.029(6) 0.007(5) -0.006(4) 0.010(4)
C(44) 0.049(3) 0.037(6) 0.028(6) 0.003(4) 0.001(4) -0.003(4)
C(45) 0.083(8) 0.048(7) 0.030(7) 0.014(7) -0.005(6) 0.008(5)
C(46) 0.082(7) 0.051(8) 0.036(8) 0.015(7) -0.019(6) 0.016(6)
C(47) 0.063(8) 0.063(10) 0.06(1) 0.031(7) -0.014(6) 0.027(7)
C(48) 0.048(6) 0.044(7) 0.044(7) 0.008(5) -0.020(6) -0.005(5)
#------------------------------------------------------------------------------
_refine_special_details          
;
?
;
_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      'w = 1/[¥s^2^(Fo) + 0.00160|Fo|^2^]'
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     
;
Zachariasen(1967) type 2 Gaussian isotropic
;
_refine_ls_extinction_coef       0.0026(3)
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   0.0031(4)
_refine_ls_number_reflns         4920
_refine_ls_number_parameters     484
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          ?
_refine_ls_R_factor_obs          0.0380
_refine_ls_wR_factor_all         ?
_refine_ls_wR_factor_obs         0.0504
_refine_ls_goodness_of_fit_all   ?
_refine_ls_goodness_of_fit_obs   1.065
_refine_ls_shift/esd_max         0.0180
_refine_ls_shift/esd_mean        0.0020
_refine_diff_density_min         -0.86
_refine_diff_density_max         0.94
#------------------------------------------------------------------------------
_geom_special_details            
;
?
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br(1) Se(1) 2.511(2) 1_555 1_555 yes
Br(2) Se(1) 2.641(2) 1_555 1_555 yes
Br(2) Se(2) 3.206(2) 1_555 1_555 yes
Br(3) Br(4) 2.361(2) 1_555 1_555 yes
Br(3) Se(2) 2.641(2) 1_555 1_555 yes
Br(4) Br(5) 3.161(2) 1_555 1_555 yes
Br(5) Se(3) 2.447(2) 1_555 1_555 yes
Br(6) Se(3) 2.493(2) 1_555 1_555 yes
Br(7) Se(5) 2.762(2) 1_555 1_555 yes
Br(8) Se(5) 2.651(2) 1_555 1_555 yes
Br(9) Se(7) 2.647(2) 1_555 1_555 yes
Br(10) Se(7) 2.734(2) 1_555 1_555 yes
Se(1) C(1) 1.98(1) 1_555 1_555 yes
Se(1) C(7) 1.94(1) 1_555 1_555 yes
Se(2) C(2) 1.89(1) 1_555 1_555 yes
Se(2) C(8) 2.01(1) 1_555 1_555 yes
Se(3) C(13) 2.06(1) 1_555 1_555 yes
Se(3) C(19) 1.95(1) 1_555 1_555 yes
Se(4) C(14) 1.89(1) 1_555 1_555 yes
Se(4) C(20) 1.95(1) 1_555 1_555 yes
Se(5) C(25) 1.89(1) 1_555 1_555 yes
Se(5) C(31) 1.83(1) 1_555 1_555 yes
Se(6) C(26) 1.90(1) 1_555 1_555 yes
Se(6) C(32) 1.91(1) 1_555 1_555 yes
Se(7) C(37) 1.85(1) 1_555 1_555 yes
Se(7) C(43) 1.93(1) 1_555 1_555 yes
Se(8) C(38) 1.91(1) 1_555 1_555 yes
Se(8) C(44) 1.87(1) 1_555 1_555 yes
C(1) C(2) 1.33(1) 1_555 1_555 yes
C(1) C(6) 1.40(2) 1_555 1_555 yes
C(2) C(3) 1.41(2) 1_555 1_555 yes
C(3) C(4) 1.40(2) 1_555 1_555 yes
C(4) C(5) 1.28(2) 1_555 1_555 yes
C(5) C(6) 1.43(2) 1_555 1_555 yes
C(7) C(8) 1.33(1) 1_555 1_555 yes
C(7) C(12) 1.48(2) 1_555 1_555 yes
C(8) C(9) 1.42(2) 1_555 1_555 yes
C(9) C(10) 1.47(2) 1_555 1_555 yes
C(10) C(11) 1.31(2) 1_555 1_555 yes
C(11) C(12) 1.41(2) 1_555 1_555 yes
C(13) C(14) 1.32(1) 1_555 1_555 yes
C(13) C(18) 1.40(2) 1_555 1_555 yes
C(14) C(15) 1.51(2) 1_555 1_555 yes
C(15) C(16) 1.38(2) 1_555 1_555 yes
C(16) C(17) 1.35(2) 1_555 1_555 yes
C(17) C(18) 1.46(2) 1_555 1_555 yes
C(19) C(20) 1.29(2) 1_555 1_555 yes
C(19) C(24) 1.44(2) 1_555 1_555 yes
C(20) C(21) 1.40(2) 1_555 1_555 yes
C(21) C(22) 1.46(2) 1_555 1_555 yes
C(22) C(23) 1.27(2) 1_555 1_555 yes
C(23) C(24) 1.44(2) 1_555 1_555 yes
C(25) C(26) 1.41(2) 1_555 1_555 yes
C(25) C(30) 1.37(2) 1_555 1_555 yes
C(26) C(27) 1.38(2) 1_555 1_555 yes
C(27) C(28) 1.36(2) 1_555 1_555 yes
C(28) C(29) 1.42(2) 1_555 1_555 yes
C(29) C(30) 1.37(2) 1_555 1_555 yes
C(31) C(32) 1.45(2) 1_555 1_555 yes
C(31) C(36) 1.36(2) 1_555 1_555 yes
C(32) C(33) 1.30(2) 1_555 1_555 yes
C(33) C(34) 1.35(2) 1_555 1_555 yes
C(34) C(35) 1.43(2) 1_555 1_555 yes
C(35) C(36) 1.30(1) 1_555 1_555 yes
C(37) C(38) 1.45(2) 1_555 1_555 yes
C(37) C(42) 1.36(2) 1_555 1_555 yes
C(38) C(39) 1.31(2) 1_555 1_555 yes
C(39) C(40) 1.36(2) 1_555 1_555 yes
C(40) C(41) 1.44(2) 1_555 1_555 yes
C(41) C(42) 1.32(2) 1_555 1_555 yes
C(43) C(44) 1.47(2) 1_555 1_555 yes
C(43) C(48) 1.38(2) 1_555 1_555 yes
C(44) C(45) 1.39(2) 1_555 1_555 yes
C(45) C(46) 1.34(2) 1_555 1_555 yes
C(46) C(47) 1.45(2) 1_555 1_555 yes
C(47) C(48) 1.36(2) 1_555 1_555 yes
#------------------------------------------------------------------------------
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Se(1) Br(2) Se(2) 68.48(4) 1_555 1_555 1_555 yes
Br(4) Br(3) Se(2) 174.03(7) 1_555 1_555 1_555 yes
Br(3) Br(4) Br(5) 162.90(8) 1_555 1_555 1_555 yes
Br(4) Br(5) Se(3) 149.85(8) 1_555 1_555 1_555 yes
Br(1) Se(1) Br(2) 172.01(6) 1_555 1_555 1_555 yes
Br(1) Se(1) C(1) 94.1(3) 1_555 1_555 1_555 yes
Br(1) Se(1) C(7) 90.1(3) 1_555 1_555 1_555 yes
Br(2) Se(1) C(1) 92.1(3) 1_555 1_555 1_555 yes
Br(2) Se(1) C(7) 92.6(3) 1_555 1_555 1_555 yes
C(1) Se(1) C(7) 108.6(4) 1_555 1_555 1_555 yes
Br(2) Se(2) Br(3) 170.00(6) 1_555 1_555 1_555 yes
Br(2) Se(2) C(2) 84.6(3) 1_555 1_555 1_555 yes
Br(2) Se(2) C(8) 80.6(3) 1_555 1_555 1_555 yes
Br(3) Se(2) C(2) 92.3(3) 1_555 1_555 1_555 yes
Br(3) Se(2) C(8) 91.3(3) 1_555 1_555 1_555 yes
C(2) Se(2) C(8) 107.0(5) 1_555 1_555 1_555 yes
Br(5) Se(3) Br(6) 170.14(7) 1_555 1_555 1_555 yes
Br(5) Se(3) C(13) 87.8(3) 1_555 1_555 1_555 yes
Br(5) Se(3) C(19) 90.9(4) 1_555 1_555 1_555 yes
Br(6) Se(3) C(13) 96.7(3) 1_555 1_555 1_555 yes
Br(6) Se(3) C(19) 96.4(4) 1_555 1_555 1_555 yes
C(13) Se(3) C(19) 104.6(5) 1_555 1_555 1_555 yes
C(14) Se(4) C(20) 108.3(5) 1_555 1_555 1_555 yes
Br(7) Se(5) Br(8) 174.12(6) 1_555 1_555 1_555 yes
Br(7) Se(5) C(25) 93.5(4) 1_555 1_555 1_555 yes
Br(7) Se(5) C(31) 94.8(4) 1_555 1_555 1_555 yes
Br(8) Se(5) C(25) 90.8(4) 1_555 1_555 1_555 yes
Br(8) Se(5) C(31) 88.4(4) 1_555 1_555 1_555 yes
C(25) Se(5) C(31) 99.7(5) 1_555 1_555 1_555 yes
C(26) Se(6) C(32) 94.4(5) 1_555 1_555 1_555 yes
Br(9) Se(7) Br(10) 173.43(7) 1_555 1_555 1_555 yes
Br(9) Se(7) C(37) 89.3(4) 1_555 1_555 1_555 yes
Br(9) Se(7) C(43) 91.5(4) 1_555 1_555 1_555 yes
Br(10) Se(7) C(37) 94.3(4) 1_555 1_555 1_555 yes
Br(10) Se(7) C(43) 93.5(4) 1_555 1_555 1_555 yes
C(37) Se(7) C(43) 96.8(5) 1_555 1_555 1_555 yes
C(38) Se(8) C(44) 93.9(5) 1_555 1_555 1_555 yes
Se(1) C(1) C(2) 121.8(9) 1_555 1_555 1_555 yes
Se(1) C(1) C(6) 121.9(8) 1_555 1_555 1_555 yes
C(2) C(1) C(6) 116(1) 1_555 1_555 1_555 yes
Se(2) C(2) C(1) 120.2(9) 1_555 1_555 1_555 yes
Se(2) C(2) C(3) 123.7(8) 1_555 1_555 1_555 yes
C(1) C(2) C(3) 116(1) 1_555 1_555 1_555 yes
C(2) C(3) C(4) 127(1) 1_555 1_555 1_555 yes
C(2) C(3) H(1) 118 1_555 1_555 1_555 no
C(4) C(3) H(1) 114 1_555 1_555 1_555 no
C(3) C(4) C(5) 117(1) 1_555 1_555 1_555 yes
C(3) C(4) H(2) 122 1_555 1_555 1_555 no
C(5) C(4) H(2) 119 1_555 1_555 1_555 no
C(4) C(5) C(6) 117(1) 1_555 1_555 1_555 yes
C(4) C(5) H(3) 121 1_555 1_555 1_555 no
C(6) C(5) H(3) 121 1_555 1_555 1_555 no
C(1) C(6) C(5) 126(1) 1_555 1_555 1_555 yes
C(1) C(6) H(4) 118 1_555 1_555 1_555 no
C(5) C(6) H(4) 115 1_555 1_555 1_555 no
Se(1) C(7) C(8) 117.0(9) 1_555 1_555 1_555 yes
Se(1) C(7) C(12) 123.6(7) 1_555 1_555 1_555 yes
C(8) C(7) C(12) 119(1) 1_555 1_555 1_555 yes
Se(2) C(8) C(7) 123.7(9) 1_555 1_555 1_555 yes
Se(2) C(8) C(9) 123.3(8) 1_555 1_555 1_555 yes
C(7) C(8) C(9) 112(1) 1_555 1_555 1_555 yes
C(8) C(9) C(10) 126(1) 1_555 1_555 1_555 yes
C(8) C(9) H(5) 116 1_555 1_555 1_555 no
C(10) C(9) H(5) 116 1_555 1_555 1_555 no
C(9) C(10) C(11) 120(1) 1_555 1_555 1_555 yes
C(9) C(10) H(6) 120 1_555 1_555 1_555 no
C(11) C(10) H(6) 119 1_555 1_555 1_555 no
C(10) C(11) C(12) 113(1) 1_555 1_555 1_555 yes
C(10) C(11) H(7) 123 1_555 1_555 1_555 no
C(12) C(11) H(7) 123 1_555 1_555 1_555 no
C(7) C(12) C(11) 127(1) 1_555 1_555 1_555 yes
C(7) C(12) H(8) 116 1_555 1_555 1_555 no
C(11) C(12) H(8) 116 1_555 1_555 1_555 no
Se(3) C(13) C(14) 122.5(9) 1_555 1_555 1_555 yes
Se(3) C(13) C(18) 120.4(8) 1_555 1_555 1_555 yes
C(14) C(13) C(18) 116(1) 1_555 1_555 1_555 yes
Se(4) C(14) C(13) 120.1(10) 1_555 1_555 1_555 yes
Se(4) C(14) C(15) 123.2(8) 1_555 1_555 1_555 yes
C(13) C(14) C(15) 116(1) 1_555 1_555 1_555 yes
C(14) C(15) C(16) 127(1) 1_555 1_555 1_555 yes
C(14) C(15) H(9) 116 1_555 1_555 1_555 no
C(16) C(15) H(9) 115 1_555 1_555 1_555 no
C(15) C(16) C(17) 113(1) 1_555 1_555 1_555 yes
C(15) C(16) H(10) 124 1_555 1_555 1_555 no
C(17) C(16) H(10) 122 1_555 1_555 1_555 no
C(16) C(17) C(18) 120(1) 1_555 1_555 1_555 yes
C(16) C(17) H(11) 120 1_555 1_555 1_555 no
C(18) C(17) H(11) 118 1_555 1_555 1_555 no
C(13) C(18) C(17) 124(1) 1_555 1_555 1_555 yes
C(13) C(18) H(12) 118 1_555 1_555 1_555 no
C(17) C(18) H(12) 116 1_555 1_555 1_555 no
Se(3) C(19) C(20) 120.6(10) 1_555 1_555 1_555 yes
Se(3) C(19) C(24) 118.4(9) 1_555 1_555 1_555 yes
C(20) C(19) C(24) 120(1) 1_555 1_555 1_555 yes
Se(4) C(20) C(19) 124(1) 1_555 1_555 1_555 yes
Se(4) C(20) C(21) 120(1) 1_555 1_555 1_555 yes
C(19) C(20) C(21) 115(1) 1_555 1_555 1_555 yes
C(20) C(21) C(22) 124(1) 1_555 1_555 1_555 yes
C(20) C(21) H(13) 115 1_555 1_555 1_555 no
C(22) C(21) H(13) 119 1_555 1_555 1_555 no
C(21) C(22) C(23) 119(1) 1_555 1_555 1_555 yes
C(21) C(22) H(14) 119 1_555 1_555 1_555 no
C(23) C(22) H(14) 120 1_555 1_555 1_555 no
C(22) C(23) C(24) 116(1) 1_555 1_555 1_555 yes
C(22) C(23) H(15) 122 1_555 1_555 1_555 no
C(24) C(23) H(15) 120 1_555 1_555 1_555 no
C(19) C(24) C(23) 122(1) 1_555 1_555 1_555 yes
C(19) C(24) H(16) 117 1_555 1_555 1_555 no
C(23) C(24) H(16) 120 1_555 1_555 1_555 no
Se(5) C(25) C(26) 127.5(9) 1_555 1_555 1_555 yes
Se(5) C(25) C(30) 109.2(10) 1_555 1_555 1_555 yes
C(26) C(25) C(30) 123(1) 1_555 1_555 1_555 yes
Se(6) C(26) C(25) 129.3(9) 1_555 1_555 1_555 yes
Se(6) C(26) C(27) 108(1) 1_555 1_555 1_555 yes
C(25) C(26) C(27) 122(1) 1_555 1_555 1_555 yes
C(26) C(27) C(28) 114(1) 1_555 1_555 1_555 yes
C(26) C(27) H(17) 124 1_555 1_555 1_555 no
C(28) C(27) H(17) 120 1_555 1_555 1_555 no
C(27) C(28) C(29) 122(1) 1_555 1_555 1_555 yes
C(27) C(28) H(18) 119 1_555 1_555 1_555 no
C(29) C(28) H(18) 118 1_555 1_555 1_555 no
C(28) C(29) C(30) 123(1) 1_555 1_555 1_555 yes
C(28) C(29) H(19) 116 1_555 1_555 1_555 no
C(30) C(29) H(19) 119 1_555 1_555 1_555 no
C(25) C(30) C(29) 114(1) 1_555 1_555 1_555 yes
C(25) C(30) H(20) 124 1_555 1_555 1_555 no
C(29) C(30) H(20) 121 1_555 1_555 1_555 no
Se(5) C(31) C(32) 124.0(8) 1_555 1_555 1_555 yes
Se(5) C(31) C(36) 108.5(8) 1_555 1_555 1_555 yes
C(32) C(31) C(36) 127.4(10) 1_555 1_555 1_555 yes
Se(6) C(32) C(31) 132.3(8) 1_555 1_555 1_555 yes
Se(6) C(32) C(33) 110.5(10) 1_555 1_555 1_555 yes
C(31) C(32) C(33) 117(1) 1_555 1_555 1_555 yes
C(32) C(33) C(34) 115(1) 1_555 1_555 1_555 yes
C(32) C(33) H(21) 122 1_555 1_555 1_555 no
C(34) C(33) H(21) 122 1_555 1_555 1_555 no
C(33) C(34) C(35) 126(1) 1_555 1_555 1_555 yes
C(33) C(34) H(22) 114 1_555 1_555 1_555 no
C(35) C(34) H(22) 118 1_555 1_555 1_555 no
C(34) C(35) C(36) 119(1) 1_555 1_555 1_555 yes
C(34) C(35) H(23) 118 1_555 1_555 1_555 no
C(36) C(35) H(23) 121 1_555 1_555 1_555 no
C(31) C(36) C(35) 113(1) 1_555 1_555 1_555 yes
C(31) C(36) H(24) 122 1_555 1_555 1_555 no
C(35) C(36) H(24) 123 1_555 1_555 1_555 no
Se(7) C(37) C(38) 125.6(9) 1_555 1_555 1_555 yes
Se(7) C(37) C(42) 107.2(9) 1_555 1_555 1_555 yes
C(38) C(37) C(42) 127(1) 1_555 1_555 1_555 yes
Se(8) C(38) C(37) 131.4(9) 1_555 1_555 1_555 yes
Se(8) C(38) C(39) 109(1) 1_555 1_555 1_555 yes
C(37) C(38) C(39) 119(1) 1_555 1_555 1_555 yes
C(38) C(39) C(40) 114(1) 1_555 1_555 1_555 yes
C(38) C(39) H(25) 123 1_555 1_555 1_555 no
C(40) C(39) H(25) 122 1_555 1_555 1_555 no
C(39) C(40) C(41) 126(1) 1_555 1_555 1_555 yes
C(39) C(40) H(26) 117 1_555 1_555 1_555 no
C(41) C(40) H(26) 115 1_555 1_555 1_555 no
C(40) C(41) C(42) 120(1) 1_555 1_555 1_555 yes
C(40) C(41) H(27) 121 1_555 1_555 1_555 no
C(42) C(41) H(27) 118 1_555 1_555 1_555 no
C(37) C(42) C(41) 112(1) 1_555 1_555 1_555 yes
C(37) C(42) H(28) 123 1_555 1_555 1_555 no
C(41) C(42) H(28) 123 1_555 1_555 1_555 no
Se(7) C(43) C(44) 126.7(9) 1_555 1_555 1_555 yes
Se(7) C(43) C(48) 108.2(10) 1_555 1_555 1_555 yes
C(44) C(43) C(48) 125(1) 1_555 1_555 1_555 yes
Se(8) C(44) C(43) 128.6(9) 1_555 1_555 1_555 yes
Se(8) C(44) C(45) 111(1) 1_555 1_555 1_555 yes
C(43) C(44) C(45) 119(1) 1_555 1_555 1_555 yes
C(44) C(45) C(46) 115(1) 1_555 1_555 1_555 yes
C(44) C(45) H(29) 121 1_555 1_555 1_555 no
C(46) C(45) H(29) 123 1_555 1_555 1_555 no
C(45) C(46) C(47) 123(1) 1_555 1_555 1_555 yes
C(45) C(46) H(30) 118 1_555 1_555 1_555 no
C(47) C(46) H(30) 118 1_555 1_555 1_555 no
C(46) C(47) C(48) 124(1) 1_555 1_555 1_555 yes
C(46) C(47) H(31) 118 1_555 1_555 1_555 no
C(48) C(47) H(31) 116 1_555 1_555 1_555 no
C(43) C(48) C(47) 111(1) 1_555 1_555 1_555 yes
C(43) C(48) H(32) 121 1_555 1_555 1_555 no
C(47) C(48) H(32) 126 1_555 1_555 1_555 no
#------------------------------------------------------------------------------
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Br(1) Se(1) 2.511(2) 1_555 1_555 ?
Br(2) Se(1) 2.641(2) 1_555 1_555 ?
Br(2) Se(2) 3.206(2) 1_555 1_555 ?
Br(3) Se(2) 2.641(2) 1_555 1_555 ?
Br(4) Br(5) 3.161(2) 1_555 1_555 ?
Br(7) Se(5) 2.762(2) 1_555 1_555 ?
Br(8) Se(5) 2.651(2) 1_555 1_555 ?
Br(9) Se(7) 2.647(2) 1_555 1_555 ?
Br(10) Se(7) 2.734(2) 1_555 1_555 ?
Br(1) C(44) 3.44(1) 1_555 1_555 ?
Br(1) C(45) 3.55(2) 1_555 1_555 ?
Br(2) C(24) 3.55(1) 1_555 2_646 ?
Br(6) Se(1) 3.469(2) 1_555 2_656 ?
Br(6) C(35) 3.53(1) 1_555 2_757 ?
Br(6) C(12) 3.57(1) 1_555 2_656 ?
Br(6) C(3) 3.59(1) 1_555 2_756 ?
Br(7) Se(1) 3.367(2) 1_555 1_556 ?
Br(7) C(6) 3.49(1) 1_555 1_556 ?
Br(10) C(21) 3.54(2) 1_555 1_454 ?
Br(10) C(5) 3.55(1) 1_555 1_555 ?
C(4) C(34) 3.58(2) 1_555 1_554 ?
C(20) C(28) 3.60(2) 1_555 1_655 ?
C(23) C(41) 3.57(2) 1_555 1_656 ?
#------------------------------------------------------------------------------

#===END