#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:14:31 +0100 (vie 25 de mar de 2016) $
#$Revision: 180067 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/13/7051358.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_7051358
loop_
_publ_author_name
'Norman, Nicholas C.'
'Guy Orpen, A.'
'Quayle, Michael J.'
'Rice, Craig R.'
_publ_section_title
;
 Diborane(4) compounds incorporating thio- and seleno-carboranyl groups
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              837
_journal_paper_doi               10.1039/b004942p
_journal_volume                  24
_journal_year                    2000
_chemical_formula_sum            'C14 H62 B32 Cl2 N4 Se6'
_chemical_formula_weight         1177.26
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 103.803(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.521(6)
_cell_length_b                   21.945(5)
_cell_length_c                   11.965(2)
_cell_measurement_reflns_used    67
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      50
_cell_measurement_theta_min      5
_cell_volume                     4978(2)
_computing_cell_refinement       'SAINT (Siemens, 1995a)'
_computing_data_collection       'SMART (Siemens, 1995a)'
_computing_data_reduction        'SAINT (Siemens, 1995a)'
_computing_molecular_graphics    'SHELXTL (Siemens, 1995b)'
_computing_publication_material  'SHELXTL (Siemens, 1995b)'
_computing_structure_refinement  'SHELXTL (Siemens, 1995b)'
_computing_structure_solution    'SHELXTL (Siemens, 1995b)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'Siemens SMART Area Detector'
_diffrn_measurement_method       'ω rotation with narrow frame'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0882
_diffrn_reflns_av_sigmaI/netI    0.1114
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            25918
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    4.541
_exptl_absorpt_correction_type   'multi-scan SADABS: Sheldrick (1997)'
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_meas      ?
_exptl_crystal_F_000             2288
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.062
_refine_diff_density_min         -1.472
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.019
_refine_ls_goodness_of_fit_obs   1.135
_refine_ls_matrix_type           full
_refine_ls_number_parameters     531
_refine_ls_number_reflns         8697
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_restrained_S_obs      1.135
_refine_ls_R_factor_all          0.1433
_refine_ls_R_factor_obs          0.0674
_refine_ls_shift/esd_max         0.007
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0799P)²+1.1743P] whereP={Max(Fo²,0)+2Fc²)}/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1829
_refine_ls_wR_factor_obs         0.1440
_reflns_number_observed          4813
_reflns_number_total             8754
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b004942p.txt
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0799P)^2^+1.1743P]
whereP={Max(Fo^2^,0)+2Fc^2^)}/3' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w=1/[\s^2^(Fo^2^)+(0.0799P)^2^+1.1743P]
whereP={Max(Fo^2^,0)+2Fc^2^)}/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4977.5(21)
_cod_original_sg_symbol_H-M      P2~1~/c
_cod_database_code               7051358
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Se1 Se 1.17744(5) 0.46441(4) 1.55845(7) 0.0245(3) Uani 1 d . .
Se2 Se 1.32338(6) 0.46543(4) 1.44207(8) 0.0337(3) Uani 1 d . .
Se3 Se 1.33585(6) 0.62627(5) 1.47453(8) 0.0347(3) Uani 1 d . .
Se4 Se 1.32751(5) 0.55117(4) 1.71715(7) 0.0275(3) Uani 1 d . .
Se5 Se 1.18253(5) 0.54725(4) 1.30938(7) 0.0261(3) Uani 1 d . .
Se6 Se 1.18314(6) 0.62352(5) 1.59120(8) 0.0353(3) Uani 1 d . .
C1 C 1.2118(5) 0.3870(4) 1.5172(7) 0.017(2) Uani 1 d . .
C2 C 1.2824(5) 0.3867(4) 1.4625(7) 0.027(2) Uani 1 d . .
C3 C 1.4020(5) 0.6520(4) 1.6134(7) 0.029(2) Uani 1 d . .
C4 C 1.3978(5) 0.6162(4) 1.7324(7) 0.026(2) Uani 1 d . .
C5 C 1.1147(6) 0.6108(4) 1.3233(7) 0.029(2) Uani 1 d . .
C6 C 1.1157(5) 0.6440(4) 1.4489(7) 0.025(2) Uani 1 d . .
B1 B 1.2359(8) 0.5193(7) 1.4764(11) 0.058(5) Uani 1 d . .
B2 B 1.2680(8) 0.5751(8) 1.5491(11) 0.061(5) Uani 1 d . .
B10 B 1.2906(6) 0.3615(5) 1.6015(9) 0.028(3) Uani 1 d . .
H10 H 1.3208(6) 0.3863(5) 1.6797(9) 0.033 Uiso 1 calc R .
B11 B 1.3341(7) 0.3237(5) 1.5096(10) 0.032(3) Uani 1 d . .
H11 H 1.3931(7) 0.3229(5) 1.5267(10) 0.039 Uiso 1 calc R .
B12 B 1.2883(7) 0.2815(5) 1.5926(10) 0.037(3) Uani 1 d . .
H12 H 1.3169(7) 0.2515(5) 1.6644(10) 0.044 Uiso 1 calc R .
B13 B 1.2797(6) 0.2612(5) 1.4481(10) 0.030(3) Uani 1 d . .
H13 H 1.3030(6) 0.2179(5) 1.4239(10) 0.036 Uiso 1 calc R .
B14 B 1.2047(6) 0.2612(5) 1.5056(10) 0.031(3) Uani 1 d . .
H14 H 1.1775(6) 0.2181(5) 1.5205(10) 0.037 Uiso 1 calc R .
B15 B 1.1986(7) 0.2896(5) 1.3646(9) 0.033(3) Uani 1 d . .
H15 H 1.1678(7) 0.2651(5) 1.2866(9) 0.040 Uiso 1 calc R .
B16 B 1.1564(7) 0.3294(5) 1.4595(9) 0.031(3) Uani 1 d . .
H16 H 1.0976(7) 0.3321(5) 1.4438(9) 0.037 Uiso 1 calc R .
B17 B 1.2036(6) 0.3708(5) 1.3729(9) 0.030(3) Uani 1 d . .
H17 H 1.1768(6) 0.4012(5) 1.3005(9) 0.036 Uiso 1 calc R .
B18 B 1.2123(6) 0.3240(5) 1.6016(9) 0.026(3) Uani 1 d . .
H18 H 1.1905(6) 0.3232(5) 1.6801(9) 0.031 Uiso 1 calc R .
B19 B 1.2776(7) 0.3293(5) 1.3657(9) 0.032(3) Uani 1 d . .
H19 H 1.2995(7) 0.3317(5) 1.2875(9) 0.039 Uiso 1 calc R .
B20 B 1.3678(7) 0.6900(5) 1.7142(9) 0.034(3) Uani 1 d . .
H20 H 1.3113(7) 0.7040(5) 1.7012(9) 0.041 Uiso 1 calc R .
B21 B 1.4242(7) 0.7270(5) 1.6411(10) 0.033(3) Uani 1 d . .
H21 H 1.4051(7) 0.7657(5) 1.5806(10) 0.040 Uiso 1 calc R .
B22 B 1.4378(7) 0.7348(6) 1.7933(11) 0.042(3) Uani 1 d . .
H22 H 1.4285(7) 0.7790(6) 1.8342(11) 0.050 Uiso 1 calc R .
B23 B 1.5125(7) 0.7239(5) 1.7306(11) 0.042(3) Uani 1 d . .
H23 H 1.5520(7) 0.7607(5) 1.7292(11) 0.050 Uiso 1 calc R .
B24 B 1.5070(7) 0.6853(6) 1.8593(11) 0.043(4) Uani 1 d . .
H24 H 1.5432(7) 0.6975(6) 1.9439(11) 0.051 Uiso 1 calc R .
B25 B 1.5385(7) 0.6445(6) 1.7508(11) 0.042(3) Uani 1 d . .
H25 H 1.5946(7) 0.6293(6) 1.7638(11) 0.050 Uiso 1 calc R .
B26 B 1.4797(6) 0.6084(5) 1.8235(10) 0.035(3) Uani 1 d . .
H26 H 1.4969(6) 0.5692(5) 1.8837(10) 0.042 Uiso 1 calc R .
B27 B 1.4674(7) 0.6011(5) 1.6713(10) 0.036(3) Uani 1 d . .
H27 H 1.4757(7) 0.5568(5) 1.6300(10) 0.043 Uiso 1 calc R .
B28 B 1.4871(7) 0.6708(6) 1.6144(11) 0.041(3) Uani 1 d . .
H28 H 1.5091(7) 0.6729(6) 1.5362(11) 0.049 Uiso 1 calc R .
B29 B 1.4175(7) 0.6631(5) 1.8487(10) 0.033(3) Uani 1 d . .
H29 H 1.3940(7) 0.6593(5) 1.9252(10) 0.040 Uiso 1 calc R .
B30 B 1.0501(7) 0.5917(5) 1.3944(10) 0.033(3) Uani 1 d . .
H30 H 1.0452(7) 0.5461(5) 1.4337(10) 0.040 Uiso 1 calc R .
B31 B 1.0302(7) 0.6048(5) 1.2419(9) 0.029(3) Uani 1 d . .
H31 H 1.0111(7) 0.5669(5) 1.1797(9) 0.035 Uiso 1 calc R .
B32 B 0.9752(7) 0.6367(5) 1.3252(9) 0.028(3) Uani 1 d . .
H32 H 0.9200(7) 0.6205(5) 1.3190(9) 0.034 Uiso 1 calc R .
B33 B 0.9999(7) 0.6793(5) 1.2126(9) 0.032(3) Uani 1 d . .
H33 H 0.9608(7) 0.6913(5) 1.1308(9) 0.039 Uiso 1 calc R .
B34 B 0.9978(7) 0.7148(6) 1.3459(10) 0.039(3) Uani 1 d . .
H34 H 0.9573(7) 0.7498(6) 1.3525(10) 0.047 Uiso 1 calc R .
B35 B 1.0683(7) 0.7297(5) 1.2779(9) 0.031(3) Uani 1 d . .
H35 H 1.0746(7) 0.7755(5) 1.2407(9) 0.037 Uiso 1 calc R .
B36 B 1.0876(7) 0.7179(5) 1.4280(10) 0.033(3) Uani 1 d . .
H36 H 1.1068(7) 0.7556(5) 1.4907(10) 0.039 Uiso 1 calc R .
B37 B 1.1430(6) 0.6851(5) 1.3459(9) 0.027(3) Uani 1 d . .
H37 H 1.1988(6) 0.7002(5) 1.3541(9) 0.032 Uiso 1 calc R .
B38 B 1.0319(7) 0.6614(5) 1.4577(10) 0.035(3) Uani 1 d . .
H38 H 1.0147(7) 0.6617(5) 1.5406(10) 0.042 Uiso 1 calc R .
B39 B 1.0874(7) 0.6615(5) 1.2115(9) 0.029(3) Uani 1 d . .
H39 H 1.1065(7) 0.6614(5) 1.1304(9) 0.035 Uiso 1 calc R .
N1 N 1.2454(5) 0.4428(3) 0.9879(6) 0.030(2) Uani 1 d . .
H1A H 1.2843(5) 0.4669(3) 0.9895(6) 0.036 Uiso 1 calc R .
H1B H 1.2083(5) 0.4682(3) 0.9901(6) 0.036 Uiso 1 calc R .
C7 C 1.2283(7) 0.4089(5) 0.8781(8) 0.049(3) Uani 1 d . .
H7A H 1.2153(41) 0.4377(5) 0.8139(9) 0.073 Uiso 1 calc R .
H7B H 1.1887(25) 0.3813(26) 0.8770(28) 0.073 Uiso 1 calc R .
H7C H 1.2695(13) 0.3852(27) 0.8704(31) 0.073 Uiso 1 calc R .
C8 C 1.2601(6) 0.4044(4) 1.0922(8) 0.040(3) Uani 1 d . .
H8A H 1.2159(7) 0.3866(24) 1.1024(32) 0.059 Uiso 1 calc R .
H8B H 1.2815(33) 0.4293(8) 1.1594(11) 0.059 Uiso 1 calc R .
H8C H 1.2927(27) 0.3716(18) 1.0839(25) 0.059 Uiso 1 calc R .
N2 N 1.0273(5) 0.4407(3) 1.1631(6) 0.032(2) Uani 1 d . .
H2A H 1.0669(5) 0.4650(3) 1.1803(6) 0.039 Uiso 1 calc R .
H2B H 0.9929(5) 0.4616(3) 1.1112(6) 0.039 Uiso 1 calc R .
C9 C 1.0028(7) 0.4314(5) 1.2691(8) 0.049(3) Uani 1 d . .
H9A H 0.9783(34) 0.4681(13) 1.2856(35) 0.073 Uiso 1 calc R .
H9B H 1.0434(7) 0.4233(33) 1.3334(14) 0.073 Uiso 1 calc R .
H9C H 0.9704(30) 0.3966(21) 1.2589(23) 0.073 Uiso 1 calc R .
C10 C 1.0442(6) 0.3847(5) 1.1075(10) 0.053(3) Uani 1 d . .
H10A H 1.0591(38) 0.3953(5) 1.0373(36) 0.080 Uiso 1 calc R .
H10B H 1.0023(13) 0.3586(16) 1.0878(58) 0.080 Uiso 1 calc R .
H10C H 1.0824(27) 0.3629(18) 1.1605(26) 0.080 Uiso 1 calc R .
N3 N 0.7548(4) 0.3821(4) 0.9583(7) 0.037(2) Uani 1 d . .
H3A H 0.7184(4) 0.4093(4) 0.9548(7) 0.044 Uiso 1 calc R .
H3B H 0.7918(4) 0.4032(4) 0.9415(7) 0.044 Uiso 1 calc R .
C11 C 0.7316(7) 0.3360(5) 0.8699(9) 0.060(4) Uani 1 d . .
H11A H 0.7151(40) 0.3558(6) 0.7949(14) 0.091 Uiso 1 calc R .
H11B H 0.6930(28) 0.3122(24) 0.8877(38) 0.091 Uiso 1 calc R .
H11C H 0.7711(12) 0.3088(22) 0.8676(47) 0.091 Uiso 1 calc R .
C12 C 0.7771(6) 0.3592(6) 1.0765(9) 0.057(4) Uani 1 d . .
H12A H 0.7915(40) 0.3934(7) 1.1294(12) 0.085 Uiso 1 calc R .
H12B H 0.8170(27) 0.3312(29) 1.0824(19) 0.085 Uiso 1 calc R .
H12C H 0.7378(14) 0.3375(31) 1.0966(25) 0.085 Uiso 1 calc R .
N4 N 1.4821(5) 0.4461(4) 1.7773(7) 0.041(2) Uani 1 d . .
H4A H 1.4452(5) 0.4713(4) 1.7441(7) 0.050 Uiso 1 calc R .
H4B H 1.5169(5) 0.4702(4) 1.8213(7) 0.050 Uiso 1 calc R .
C13 C 1.5098(8) 0.4188(5) 1.6849(10) 0.071(4) Uani 1 d . .
H13A H 1.5298(43) 0.4508(8) 1.6452(51) 0.106 Uiso 1 calc R .
H13B H 1.4714(12) 0.3983(34) 1.6300(41) 0.106 Uiso 1 calc R .
H13C H 1.5466(33) 0.3892(30) 1.7180(13) 0.106 Uiso 1 calc R .
C14 C 1.4575(7) 0.4037(5) 1.8543(9) 0.063(4) Uani 1 d . .
H14A H 1.4193(30) 0.3785(26) 1.8093(14) 0.095 Uiso 1 calc R .
H14B H 1.4402(40) 0.4268(5) 1.9120(44) 0.095 Uiso 1 calc R .
H14C H 1.4966(13) 0.3775(25) 1.8929(53) 0.095 Uiso 1 calc R .
Cl1 Cl 1.11390(15) 0.52149(11) 0.9976(2) 0.0376(7) Uani 1 d . .
Cl2 Cl 1.6262(2) 0.47089(12) 1.9480(2) 0.0454(7) Uani 1 d . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 '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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
C1 Se1 B1 97.3(6) . . ?
C2 Se2 B1 95.4(4) . . ?
C3 Se3 B2 98.7(5) . . ?
C4 Se4 B2 96.9(5) . . ?
C5 Se5 B1 108.5(6) . . ?
C6 Se6 B2 108.1(4) . . ?
C2 C1 B16 110.1(7) . . ?
C2 C1 B18 110.0(7) . . ?
B16 C1 B18 63.4(6) . . ?
C2 C1 B10 61.3(6) . . ?
B16 C1 B10 113.0(7) . . ?
B18 C1 B10 60.9(6) . . ?
C2 C1 B17 59.7(6) . . ?
B16 C1 B17 62.8(6) . . ?
B18 C1 B17 114.1(7) . . ?
B10 C1 B17 112.0(7) . . ?
C2 C1 Se1 118.4(6) . . ?
B16 C1 Se1 122.1(7) . . ?
B18 C1 Se1 120.8(6) . . ?
B10 C1 Se1 116.9(6) . . ?
B17 C1 Se1 118.6(6) . . ?
C1 C2 B17 62.3(6) . . ?
C1 C2 B19 110.8(8) . . ?
B17 C2 B19 61.3(6) . . ?
C1 C2 B10 61.0(6) . . ?
B17 C2 B10 114.0(8) . . ?
B19 C2 B10 113.4(7) . . ?
C1 C2 B11 110.5(7) . . ?
B17 C2 B11 114.5(8) . . ?
B19 C2 B11 64.0(6) . . ?
B10 C2 B11 61.0(6) . . ?
C1 C2 Se2 116.8(6) . . ?
B17 C2 Se2 116.4(6) . . ?
B19 C2 Se2 122.1(6) . . ?
B10 C2 Se2 117.4(7) . . ?
B11 C2 Se2 121.9(7) . . ?
C4 C3 B28 111.0(7) . . ?
C4 C3 B27 61.7(6) . . ?
B28 C3 B27 61.7(7) . . ?
C4 C3 B21 110.7(7) . . ?
B28 C3 B21 64.3(7) . . ?
B27 C3 B21 114.7(8) . . ?
C4 C3 B20 61.3(6) . . ?
B28 C3 B20 114.5(8) . . ?
B27 C3 B20 114.1(7) . . ?
B21 C3 B20 61.5(7) . . ?
C4 C3 Se3 116.4(6) . . ?
B28 C3 Se3 121.8(7) . . ?
B27 C3 Se3 116.0(7) . . ?
B21 C3 Se3 122.2(6) . . ?
B20 C3 Se3 116.9(7) . . ?
C3 C4 B29 111.7(8) . . ?
C3 C4 B26 111.4(8) . . ?
B29 C4 B26 63.0(6) . . ?
C3 C4 B20 61.7(6) . . ?
B29 C4 B20 62.4(6) . . ?
B26 C4 B20 114.3(8) . . ?
C3 C4 B27 61.1(6) . . ?
B29 C4 B27 114.6(8) . . ?
B26 C4 B27 62.6(7) . . ?
B20 C4 B27 114.0(8) . . ?
C3 C4 Se4 116.5(6) . . ?
B29 C4 Se4 122.4(7) . . ?
B26 C4 Se4 120.9(6) . . ?
B20 C4 Se4 117.8(7) . . ?
B27 C4 Se4 115.3(7) . . ?
C6 C5 B31 110.5(8) . . ?
C6 C5 B37 60.6(6) . . ?
B31 C5 B37 113.1(8) . . ?
C6 C5 B39 110.7(7) . . ?
B31 C5 B39 61.9(6) . . ?
B37 C5 B39 62.6(6) . . ?
C6 C5 B30 61.1(6) . . ?
B31 C5 B30 62.9(7) . . ?
B37 C5 B30 113.3(7) . . ?
B39 C5 B30 114.3(8) . . ?
C6 C5 Se5 121.7(6) . . ?
B31 C5 Se5 118.6(6) . . ?
B37 C5 Se5 119.3(7) . . ?
B39 C5 Se5 118.9(6) . . ?
B30 C5 Se5 117.2(6) . . ?
C5 C6 B38 110.4(8) . . ?
C5 C6 B36 110.4(7) . . ?
B38 C6 B36 61.2(7) . . ?
C5 C6 B37 61.3(5) . . ?
B38 C6 B37 113.2(8) . . ?
B36 C6 B37 62.6(6) . . ?
C5 C6 B30 61.3(6) . . ?
B38 C6 B30 62.4(7) . . ?
B36 C6 B30 113.0(8) . . ?
B37 C6 B30 114.1(7) . . ?
C5 C6 Se6 123.4(6) . . ?
B38 C6 Se6 117.2(6) . . ?
B36 C6 Se6 118.3(6) . . ?
B37 C6 Se6 119.5(7) . . ?
B30 C6 Se6 117.7(6) . . ?
B2 B1 Se1 113.0(10) . . ?
B2 B1 Se5 110.2(9) . . ?
Se1 B1 Se5 114.5(6) . . ?
B2 B1 Se2 107.7(10) . . ?
Se1 B1 Se2 108.6(7) . . ?
Se5 B1 Se2 102.1(6) . . ?
B1 B2 Se3 113.4(10) . . ?
B1 B2 Se6 107.2(10) . . ?
Se3 B2 Se6 116.2(8) . . ?
B1 B2 Se4 113.1(10) . . ?
Se3 B2 Se4 106.0(6) . . ?
Se6 B2 Se4 100.3(6) . . ?
C1 B10 C2 57.7(5) . . ?
C1 B10 B18 59.3(6) . . ?
C2 B10 B18 105.9(8) . . ?
C1 B10 B11 106.6(7) . . ?
C2 B10 B11 59.6(6) . . ?
B18 B10 B11 109.6(9) . . ?
C1 B10 B12 106.4(8) . . ?
C2 B10 B12 105.5(8) . . ?
B18 B10 B12 61.1(7) . . ?
B11 B10 B12 59.9(7) . . ?
C2 B11 B10 59.4(6) . . ?
C2 B11 B12 105.7(8) . . ?
B10 B11 B12 60.3(7) . . ?
C2 B11 B13 103.8(8) . . ?
B10 B11 B13 107.1(9) . . ?
B12 B11 B13 59.5(7) . . ?
C2 B11 B19 57.3(6) . . ?
B10 B11 B19 106.7(8) . . ?
B12 B11 B19 107.2(9) . . ?
B13 B11 B19 59.5(6) . . ?
B11 B12 B13 61.1(7) . . ?
B11 B12 B10 59.8(6) . . ?
B13 B12 B10 107.9(8) . . ?
B11 B12 B14 108.9(8) . . ?
B13 B12 B14 59.9(6) . . ?
B10 B12 B14 107.1(8) . . ?
B11 B12 B18 107.6(8) . . ?
B13 B12 B18 108.0(8) . . ?
B10 B12 B18 58.8(6) . . ?
B14 B12 B18 60.1(6) . . ?
B12 B13 B14 60.4(7) . . ?
B12 B13 B15 109.1(8) . . ?
B14 B13 B15 60.3(6) . . ?
B12 B13 B11 59.4(7) . . ?
B14 B13 B11 107.9(8) . . ?
B15 B13 B11 109.0(8) . . ?
B12 B13 B19 108.4(8) . . ?
B14 B13 B19 107.7(8) . . ?
B15 B13 B19 59.6(6) . . ?
B11 B13 B19 61.1(6) . . ?
B13 B14 B12 59.6(7) . . ?
B13 B14 B15 60.1(7) . . ?
B12 B14 B15 108.3(9) . . ?
B13 B14 B18 107.7(8) . . ?
B12 B14 B18 60.1(6) . . ?
B15 B14 B18 108.5(8) . . ?
B13 B14 B16 107.8(8) . . ?
B12 B14 B16 108.4(8) . . ?
B15 B14 B16 60.0(6) . . ?
B18 B14 B16 60.4(6) . . ?
B19 B15 B13 60.6(7) . . ?
B19 B15 B14 107.8(8) . . ?
B13 B15 B14 59.5(6) . . ?
B19 B15 B16 106.8(8) . . ?
B13 B15 B16 107.5(8) . . ?
B14 B15 B16 60.2(6) . . ?
B19 B15 B17 58.2(6) . . ?
B13 B15 B17 106.9(8) . . ?
B14 B15 B17 107.9(8) . . ?
B16 B15 B17 60.3(6) . . ?
C1 B16 B15 106.1(9) . . ?
C1 B16 B14 105.1(8) . . ?
B15 B16 B14 59.8(6) . . ?
C1 B16 B17 59.5(6) . . ?
B15 B16 B17 60.0(7) . . ?
B14 B16 B17 107.4(9) . . ?
C1 B16 B18 58.6(6) . . ?
B15 B16 B18 107.7(9) . . ?
B14 B16 B18 59.6(6) . . ?
B17 B16 B18 107.6(8) . . ?
C2 B17 B19 59.7(6) . . ?
C2 B17 C1 58.1(5) . . ?
B19 B17 C1 106.2(7) . . ?
C2 B17 B15 105.8(8) . . ?
B19 B17 B15 60.4(7) . . ?
C1 B17 B15 104.5(7) . . ?
C2 B17 B16 104.7(7) . . ?
B19 B17 B16 108.3(8) . . ?
C1 B17 B16 57.7(6) . . ?
B15 B17 B16 59.8(6) . . ?
C1 B18 B10 59.8(6) . . ?
C1 B18 B14 104.9(7) . . ?
B10 B18 B14 107.7(8) . . ?
C1 B18 B12 106.0(8) . . ?
B10 B18 B12 60.1(7) . . ?
B14 B18 B12 59.7(6) . . ?
C1 B18 B16 58.0(5) . . ?
B10 B18 B16 107.7(8) . . ?
B14 B18 B16 59.9(6) . . ?
B12 B18 B16 107.7(8) . . ?
C2 B19 B17 59.1(6) . . ?
C2 B19 B15 106.1(8) . . ?
B17 B19 B15 61.4(7) . . ?
C2 B19 B13 104.7(7) . . ?
B17 B19 B13 108.9(9) . . ?
B15 B19 B13 59.9(7) . . ?
C2 B19 B11 58.7(6) . . ?
B17 B19 B11 108.3(8) . . ?
B15 B19 B11 107.8(8) . . ?
B13 B19 B11 59.4(6) . . ?
C4 B20 C3 57.0(6) . . ?
C4 B20 B21 105.3(9) . . ?
C3 B20 B21 59.0(6) . . ?
C4 B20 B22 105.1(8) . . ?
C3 B20 B22 105.4(9) . . ?
B21 B20 B22 60.9(7) . . ?
C4 B20 B29 58.3(6) . . ?
C3 B20 B29 104.7(8) . . ?
B21 B20 B29 109.5(9) . . ?
B22 B20 B29 60.8(6) . . ?
C3 B21 B20 59.6(6) . . ?
C3 B21 B22 105.0(8) . . ?
B20 B21 B22 59.7(7) . . ?
C3 B21 B23 103.9(8) . . ?
B20 B21 B23 108.1(8) . . ?
B22 B21 B23 60.6(7) . . ?
C3 B21 B28 57.7(6) . . ?
B20 B21 B28 107.6(8) . . ?
B22 B21 B28 107.6(9) . . ?
B23 B21 B28 59.3(7) . . ?
B20 B22 B24 108.0(9) . . ?
B20 B22 B21 59.5(7) . . ?
B24 B22 B21 108.0(10) . . ?
B20 B22 B29 59.8(6) . . ?
B24 B22 B29 60.4(7) . . ?
B21 B22 B29 107.6(8) . . ?
B20 B22 B23 107.6(9) . . ?
B24 B22 B23 59.8(7) . . ?
B21 B22 B23 60.1(7) . . ?
B29 B22 B23 108.0(9) . . ?
B24 B23 B28 107.4(9) . . ?
B24 B23 B21 106.6(9) . . ?
B28 B23 B21 61.0(7) . . ?
B24 B23 B22 59.0(7) . . ?
B28 B23 B22 107.9(9) . . ?
B21 B23 B22 59.3(7) . . ?
B24 B23 B25 60.1(7) . . ?
B28 B23 B25 59.7(7) . . ?
B21 B23 B25 108.3(8) . . ?
B22 B23 B25 107.5(9) . . ?
B22 B24 B23 61.2(7) . . ?
B22 B24 B29 60.4(7) . . ?
B23 B24 B29 109.1(8) . . ?
B22 B24 B26 108.7(9) . . ?
B23 B24 B26 108.5(9) . . ?
B29 B24 B26 59.8(7) . . ?
B22 B24 B25 109.8(9) . . ?
B23 B24 B25 60.8(7) . . ?
B29 B24 B25 108.0(9) . . ?
B26 B24 B25 59.5(7) . . ?
B27 B25 B26 60.5(7) . . ?
B27 B25 B28 59.1(6) . . ?
B26 B25 B28 107.6(9) . . ?
B27 B25 B24 107.3(9) . . ?
B26 B25 B24 59.9(7) . . ?
B28 B25 B24 106.4(9) . . ?
B27 B25 B23 106.7(8) . . ?
B26 B25 B23 107.4(9) . . ?
B28 B25 B23 59.5(7) . . ?
B24 B25 B23 59.1(7) . . ?
C4 B26 B25 104.9(8) . . ?
C4 B26 B29 58.1(6) . . ?
B25 B26 B29 109.0(9) . . ?
C4 B26 B27 58.8(6) . . ?
B25 B26 B27 59.2(7) . . ?
B29 B26 B27 107.5(8) . . ?
C4 B26 B24 103.7(8) . . ?
B25 B26 B24 60.6(7) . . ?
B29 B26 B24 60.0(7) . . ?
B27 B26 B24 106.8(9) . . ?
C3 B27 C4 57.3(6) . . ?
C3 B27 B28 59.1(6) . . ?
C4 B27 B28 105.4(8) . . ?
C3 B27 B25 106.3(8) . . ?
C4 B27 B25 105.5(8) . . ?
B28 B27 B25 61.4(7) . . ?
C3 B27 B26 105.1(8) . . ?
C4 B27 B26 58.5(6) . . ?
B28 B27 B26 109.2(9) . . ?
B25 B27 B26 60.3(7) . . ?
C3 B28 B27 59.2(7) . . ?
C3 B28 B23 104.6(9) . . ?
B27 B28 B23 108.1(9) . . ?
C3 B28 B25 105.1(8) . . ?
B27 B28 B25 59.5(7) . . ?
B23 B28 B25 60.8(7) . . ?
C3 B28 B21 58.1(7) . . ?
B27 B28 B21 107.7(9) . . ?
B23 B28 B21 59.8(7) . . ?
B25 B28 B21 108.2(9) . . ?
C4 B29 B20 59.3(6) . . ?
C4 B29 B26 58.9(6) . . ?
B20 B29 B26 108.5(8) . . ?
C4 B29 B22 104.9(8) . . ?
B20 B29 B22 59.4(7) . . ?
B26 B29 B22 108.1(10) . . ?
C4 B29 B24 104.5(9) . . ?
B20 B29 B24 106.7(9) . . ?
B26 B29 B24 60.2(7) . . ?
B22 B29 B24 59.3(7) . . ?
C6 B30 C5 57.6(6) . . ?
C6 B30 B38 58.3(6) . . ?
C5 B30 B38 104.2(8) . . ?
C6 B30 B32 105.0(8) . . ?
C5 B30 B32 104.4(8) . . ?
B38 B30 B32 60.0(6) . . ?
C6 B30 B31 103.8(8) . . ?
C5 B30 B31 57.9(6) . . ?
B38 B30 B31 106.2(8) . . ?
B32 B30 B31 59.2(6) . . ?
C5 B31 B33 106.1(8) . . ?
C5 B31 B39 59.5(6) . . ?
B33 B31 B39 60.0(7) . . ?
C5 B31 B32 106.3(7) . . ?
B33 B31 B32 61.4(6) . . ?
B39 B31 B32 109.6(8) . . ?
C5 B31 B30 59.1(6) . . ?
B33 B31 B30 109.6(7) . . ?
B39 B31 B30 109.1(8) . . ?
B32 B31 B30 60.4(6) . . ?
B34 B32 B31 107.2(9) . . ?
B34 B32 B38 60.2(6) . . ?
B31 B32 B38 106.7(9) . . ?
B34 B32 B30 108.6(8) . . ?
B31 B32 B30 60.4(6) . . ?
B38 B32 B30 59.6(6) . . ?
B34 B32 B33 60.0(6) . . ?
B31 B32 B33 58.5(6) . . ?
B38 B32 B33 106.7(8) . . ?
B30 B32 B33 107.2(8) . . ?
B31 B33 B39 60.6(7) . . ?
B31 B33 B35 108.3(8) . . ?
B39 B33 B35 60.5(7) . . ?
B31 B33 B34 108.0(8) . . ?
B39 B33 B34 109.5(8) . . ?
B35 B33 B34 60.5(6) . . ?
B31 B33 B32 60.1(6) . . ?
B39 B33 B32 109.0(8) . . ?
B35 B33 B32 107.7(8) . . ?
B34 B33 B32 59.3(6) . . ?
B32 B34 B33 60.7(7) . . ?
B32 B34 B38 60.4(6) . . ?
B33 B34 B38 107.4(9) . . ?
B32 B34 B35 107.8(9) . . ?
B33 B34 B35 59.3(7) . . ?
B38 B34 B35 105.7(9) . . ?
B32 B34 B36 106.9(9) . . ?
B33 B34 B36 106.2(9) . . ?
B38 B34 B36 58.2(7) . . ?
B35 B34 B36 59.0(7) . . ?
B36 B35 B33 108.3(8) . . ?
B36 B35 B39 108.4(8) . . ?
B33 B35 B39 59.4(7) . . ?
B36 B35 B37 60.2(6) . . ?
B33 B35 B37 107.9(8) . . ?
B39 B35 B37 60.4(6) . . ?
B36 B35 B34 60.7(7) . . ?
B33 B35 B34 60.3(7) . . ?
B39 B35 B34 108.4(8) . . ?
B37 B35 B34 109.1(8) . . ?
C6 B36 B38 59.3(6) . . ?
C6 B36 B35 105.7(7) . . ?
B38 B36 B35 108.7(8) . . ?
C6 B36 B37 58.7(6) . . ?
B38 B36 B37 108.4(8) . . ?
B35 B36 B37 60.4(6) . . ?
C6 B36 B34 106.4(8) . . ?
B38 B36 B34 60.6(7) . . ?
B35 B36 B34 60.3(7) . . ?
B37 B36 B34 109.0(8) . . ?
C6 B37 C5 58.0(5) . . ?
C6 B37 B36 58.7(6) . . ?
C5 B37 B36 104.8(8) . . ?
C6 B37 B35 104.9(8) . . ?
C5 B37 B35 104.5(8) . . ?
B36 B37 B35 59.4(6) . . ?
C6 B37 B39 105.6(8) . . ?
C5 B37 B39 58.8(6) . . ?
B36 B37 B39 107.2(9) . . ?
B35 B37 B39 59.6(6) . . ?
C6 B38 B36 59.5(7) . . ?
C6 B38 B30 59.3(6) . . ?
B36 B38 B30 109.1(9) . . ?
C6 B38 B34 107.0(9) . . ?
B36 B38 B34 61.2(7) . . ?
B30 B38 B34 108.7(8) . . ?
C6 B38 B32 106.1(8) . . ?
B36 B38 B32 108.6(8) . . ?
B30 B38 B32 60.4(6) . . ?
B34 B38 B32 59.5(6) . . ?
C5 B39 B33 105.0(8) . . ?
C5 B39 B31 58.6(6) . . ?
B33 B39 B31 59.4(7) . . ?
C5 B39 B35 104.8(7) . . ?
B33 B39 B35 60.0(7) . . ?
B31 B39 B35 106.9(9) . . ?
C5 B39 B37 58.7(6) . . ?
B33 B39 B37 108.1(8) . . ?
B31 B39 B37 107.2(7) . . ?
B35 B39 B37 60.0(6) . . ?
C8 N1 C7 114.9(7) . . ?
C9 N2 C10 115.2(8) . . ?
C11 N3 C12 115.5(9) . . ?
C13 N4 C14 116.6(9) . . ?
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
Se1 C1 1.934(8) . ?
Se1 B1 2.063(13) . ?
Se2 C2 1.943(10) . ?
Se2 B1 2.19(2) . ?
Se3 C3 1.929(9) . ?
Se3 B2 2.092(15) . ?
Se4 C4 1.957(9) . ?
Se4 B2 2.134(13) . ?
Se5 C5 1.957(10) . ?
Se5 B1 2.112(12) . ?
Se6 C6 1.940(9) . ?
Se6 B2 2.13(2) . ?
C1 C2 1.661(12) . ?
C1 B16 1.700(14) . ?
C1 B18 1.710(12) . ?
C1 B10 1.719(14) . ?
C1 B17 1.732(13) . ?
C2 B17 1.689(14) . ?
C2 B19 1.699(14) . ?
C2 B10 1.723(13) . ?
C2 B11 1.725(13) . ?
C3 C4 1.645(12) . ?
C3 B28 1.71(2) . ?
C3 B27 1.712(15) . ?
C3 B21 1.716(15) . ?
C3 B20 1.73(2) . ?
C4 B29 1.701(14) . ?
C4 B26 1.716(14) . ?
C4 B20 1.720(15) . ?
C4 B27 1.72(2) . ?
C5 C6 1.666(12) . ?
C5 B31 1.709(15) . ?
C5 B37 1.722(14) . ?
C5 B39 1.724(13) . ?
C5 B30 1.731(15) . ?
C6 B38 1.71(2) . ?
C6 B36 1.711(14) . ?
C6 B37 1.711(13) . ?
C6 B30 1.727(15) . ?
B1 B2 1.55(2) . ?
B10 B18 1.74(2) . ?
B10 B11 1.75(2) . ?
B10 B12 1.76(2) . ?
B11 B12 1.75(2) . ?
B11 B13 1.78(2) . ?
B11 B19 1.81(2) . ?
B12 B13 1.76(2) . ?
B12 B14 1.77(2) . ?
B12 B18 1.78(2) . ?
B13 B14 1.76(2) . ?
B13 B15 1.77(2) . ?
B13 B19 1.78(2) . ?
B14 B15 1.78(2) . ?
B14 B18 1.778(15) . ?
B14 B16 1.78(2) . ?
B15 B19 1.77(2) . ?
B15 B16 1.78(2) . ?
B15 B17 1.78(2) . ?
B16 B17 1.79(2) . ?
B16 B18 1.79(2) . ?
B17 B19 1.73(2) . ?
B20 B21 1.76(2) . ?
B20 B22 1.76(2) . ?
B20 B29 1.771(14) . ?
B21 B22 1.78(2) . ?
B21 B23 1.80(2) . ?
B21 B28 1.82(2) . ?
B22 B24 1.77(2) . ?
B22 B29 1.79(2) . ?
B22 B23 1.81(2) . ?
B23 B24 1.78(2) . ?
B23 B28 1.79(2) . ?
B23 B25 1.81(2) . ?
B24 B29 1.79(2) . ?
B24 B26 1.79(2) . ?
B24 B25 1.80(2) . ?
B25 B27 1.76(2) . ?
B25 B26 1.78(2) . ?
B25 B28 1.79(2) . ?
B26 B29 1.78(2) . ?
B26 B27 1.79(2) . ?
B27 B28 1.75(2) . ?
B30 B38 1.78(2) . ?
B30 B32 1.79(2) . ?
B30 B31 1.80(2) . ?
B31 B33 1.74(2) . ?
B31 B39 1.77(2) . ?
B31 B32 1.77(2) . ?
B32 B34 1.77(2) . ?
B32 B38 1.79(2) . ?
B32 B33 1.80(2) . ?
B33 B39 1.76(2) . ?
B33 B35 1.77(2) . ?
B33 B34 1.78(2) . ?
B34 B38 1.78(2) . ?
B34 B35 1.79(2) . ?
B34 B36 1.79(2) . ?
B35 B36 1.76(2) . ?
B35 B39 1.775(15) . ?
B35 B37 1.78(2) . ?
B36 B38 1.74(2) . ?
B36 B37 1.78(2) . ?
B37 B39 1.789(15) . ?
N1 C8 1.476(10) . ?
N1 C7 1.478(11) . ?
N2 C9 1.472(12) . ?
N2 C10 1.473(12) . ?
N3 C11 1.457(12) . ?
N3 C12 1.466(12) . ?
N4 C13 1.468(14) . ?
N4 C14 1.469(13) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Se1 B1 B2 Se3 174.1(7) . . . . ?
Se1 B1 B2 Se4 53.3(14) . . . . ?
Se1 B1 B2 Se6 -56.3(11) . . . . ?
Se2 B1 B2 Se3 54.2(11) . . . . ?
Se2 B1 B2 Se4 -66.6(10) . . . . ?
Se2 B1 B2 Se6 -176..2(5) . . . . ?
Se5 B1 B2 Se3 -56.4(13) . . . . ?
Se5 B1 B2 Se4 -177.2(7) . . . . ?
Se5 B1 B2 Se6 73.2(10) . . . . ?
