#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:19:20 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178894 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/23/4112387.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_4112387
loop_
_publ_author_name
'Zbyněk Janoušek'
'Uwe Lehmann'
'Jakub Častulík'
'Ivana Císařová'
'Josef Michl'
_publ_section_title
;
 Li+-Induced σ-Bond Metathesis: Aryl for Methyl Exchange on Boron in a
 Methylated Monocarbadodecaborate Anion
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4060
_journal_page_last               4061
_journal_paper_doi               10.1021/ja0387857
_journal_volume                  126
_journal_year                    2004
_chemical_compound_source        'synthesized by the authors'
_chemical_formula_sum            'C25 H51 B12 Br N Na O3'
_chemical_formula_weight         646.29
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.6320(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.7000(2)
_cell_length_b                   9.99600(10)
_cell_length_c                   23.4820(3)
_cell_measurement_reflns_used    8451
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1
_cell_volume                     3531.02(7)
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_collection
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_data_reduction        'COLLECT and DENZO'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_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  0.038
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            53478
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.27
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.204
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.204
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         8059
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0524
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0627P)²+4.4463P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1318
_refine_ls_wR_factor_ref         0.1413
_reflns_number_gt                6381
_reflns_number_total             8059
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0387857si20040223_121554.cif
_cod_data_source_block           JA0387857
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4112387
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Br Br 0.07605(2) 0.07534(3) 0.576610(16) 0.05241(13) Uani 1 1 d .
C1 C 0.26067(14) 0.6913(2) 0.32109(9) 0.0187(4) Uani 1 1 d .
B2 B 0.17083(17) 0.7328(3) 0.34630(11) 0.0210(5) Uani 1 1 d .
B3 B 0.16227(17) 0.6033(3) 0.29284(11) 0.0201(5) Uani 1 1 d .
B4 B 0.26793(17) 0.5223(3) 0.30786(11) 0.0197(5) Uani 1 1 d .
B5 B 0.34178(17) 0.6002(3) 0.37183(11) 0.0219(5) Uani 1 1 d .
B6 B 0.28203(17) 0.7298(3) 0.39617(11) 0.0222(5) Uani 1 1 d .
B7 B 0.19311(17) 0.6562(3) 0.41763(11) 0.0214(5) Uani 1 1 d .
B8 B 0.11933(17) 0.5767(3) 0.35406(11) 0.0218(5) Uani 1 1 d .
B9 B 0.17971(18) 0.4460(3) 0.32969(12) 0.0229(5) Uani 1 1 d .
B10 B 0.29105(18) 0.4444(3) 0.37923(11) 0.0224(5) Uani 1 1 d .
B11 B 0.29919(17) 0.5736(3) 0.43356(11) 0.0219(5) Uani 1 1 d .
B12 B 0.19874(18) 0.4778(3) 0.40767(11) 0.0220(5) Uani 1 1 d .
C2 C 0.11998(17) 0.8710(2) 0.32826(11) 0.0292(5) Uani 1 1 d .
H2A H 0.1571 0.9430 0.3482 0.044 Uiso 1 1 calc R
H2B H 0.0659 0.8700 0.3396 0.044 Uiso 1 1 calc R
H2C H 0.1063 0.8833 0.2861 0.044 Uiso 1 1 calc R
C3 C 0.09898(16) 0.6211(3) 0.22681(10) 0.0272(5) Uani 1 1 d .
H3A H 0.1066 0.7091 0.2127 0.041 Uiso 1 1 d R
H3B H 0.0382 0.6093 0.2266 0.041 Uiso 1 1 d R
H3C H 0.1140 0.5556 0.2014 0.041 Uiso 1 1 d R
C4 C 0.30442(17) 0.4691(3) 0.25519(11) 0.0280(5) Uani 1 1 d .
H4A H 0.2556 0.4382 0.2231 0.042 Uiso 1 1 calc R
H4B H 0.3452 0.3968 0.2694 0.042 Uiso 1 1 calc R
H4C H 0.3344 0.5405 0.2414 0.042 Uiso 1 1 calc R
C5 C 0.44441(15) 0.6166(3) 0.37611(11) 0.0301(5) Uani 1 1 d .
H5A H 0.4500 0.6557 0.3400 0.045 Uiso 1 1 calc R
H5B H 0.4726 0.5305 0.3819 0.045 Uiso 1 1 calc R
H5C H 0.4724 0.6737 0.4090 0.045 Uiso 1 1 calc R
C6 C 0.32872(19) 0.8647(3) 0.42574(11) 0.0328(6) Uani 1 1 d .
H6A H 0.3901 0.8639 0.4263 0.049 Uiso 1 1 calc R
H6B H 0.3248 0.8713 0.4657 0.049 Uiso 1 1 calc R
H6C H 0.2994 0.9399 0.4031 0.049 Uiso 1 1 calc R
C7 C 0.1576(2) 0.7312(3) 0.46663(11) 0.0340(6) Uani 1 1 d .
H7A H 0.1975 0.7146 0.5054 0.051 Uiso 1 1 calc R
H7B H 0.0995 0.6982 0.4650 0.051 Uiso 1 1 calc R
H7C H 0.1545 0.8256 0.4589 0.051 Uiso 1 1 calc R
C8 C 0.01485(16) 0.5668(3) 0.34518(12) 0.0320(6) Uani 1 1 d .
H8A H -0.0125 0.6512 0.3313 0.048 Uiso 1 1 calc R
H8B H 0.0043 0.5449 0.3824 0.048 Uiso 1 1 calc R
H8C H -0.0101 0.4985 0.3165 0.048 Uiso 1 1 calc R
C9 C 0.13146(19) 0.3171(3) 0.29487(12) 0.0358(6) Uani 1 1 d .
H9A H 0.1181 0.3320 0.2528 0.054 Uiso 1 1 calc R
H9B H 0.0773 0.3008 0.3050 0.054 Uiso 1 1 calc R
H9C H 0.1699 0.2409 0.3058 0.054 Uiso 1 1 calc R
C10 C 0.35114(19) 0.3122(3) 0.39435(12) 0.0333(6) Uani 1 1 d .
H10A H 0.4015 0.3213 0.3791 0.050 Uiso 1 1 calc R
H10B H 0.3166 0.2360 0.3763 0.050 Uiso 1 1 calc R
H10C H 0.3714 0.2999 0.4366 0.050 Uiso 1 1 calc R
C11 C 0.36502(18) 0.5614(3) 0.49939(11) 0.0332(6) Uani 1 1 d .
H11A H 0.4254 0.5638 0.4978 0.050 Uiso 1 1 calc R
H11B H 0.3543 0.4785 0.5168 0.050 Uiso 1 1 calc R
H11C H 0.3549 0.6346 0.5231 0.050 Uiso 1 1 calc R
C12 C 0.16912(15) 0.3738(2) 0.44997(10) 0.0249(5) Uani 1 1 d .
C13 C 0.1495(2) 0.4135(3) 0.50150(12) 0.0420(7) Uani 1 1 d .
H13 H 0.1543 0.5039 0.5114 0.050 Uiso 1 1 calc R
C14 C 0.1229(2) 0.3258(3) 0.53921(13) 0.0436(7) Uani 1 1 d .
H14 H 0.1100 0.3573 0.5731 0.052 Uiso 1 1 calc R
C15 C 0.11606(18) 0.1936(3) 0.52572(12) 0.0343(6) Uani 1 1 d .
C16 C 0.1335(3) 0.1464(3) 0.47518(17) 0.0566(10) Uani 1 1 d .
H16 H 0.1281 0.0558 0.4658 0.068 Uiso 1 1 calc R
C17 C 0.1594(2) 0.2371(3) 0.43821(15) 0.0498(9) Uani 1 1 d .
H17 H 0.1708 0.2048 0.4040 0.060 Uiso 1 1 calc R
C18 C 0.3359(3) 0.0211(5) 0.57903(17) 0.0734(13) Uani 1 1 d .
C19 C 0.3763(5) 0.1212(7) 0.5486(2) 0.127(3) Uani 1 1 d .
H19A H 0.3451 0.1218 0.5070 0.191 Uiso 1 1 calc R
H19B H 0.4376 0.0989 0.5540 0.191 Uiso 1 1 calc R
H19C H 0.3725 0.2081 0.5651 0.191 Uiso 1 1 calc R
B20 B 0.29268(16) 0.7946(3) 0.28152(11) 0.0200(5) Uani 1 1 d .
C21 C 0.3785(3) 0.9525(3) 0.25535(14) 0.0550(9) Uani 1 1 d D
C22 C 0.2990(2) 0.9284(3) 0.20438(13) 0.0480(8) Uani 1 1 d D
C23 C 0.4114(3) 1.0871(4) 0.27066(18) 0.0759(14) Uani 1 1 d .
H23A H 0.3684 1.1376 0.2836 0.114 Uiso 1 1 calc R
H23B H 0.4215 1.1293 0.2364 0.114 Uiso 1 1 calc R
H23C H 0.4662 1.0834 0.3021 0.114 Uiso 1 1 calc R
C25 C 0.2305(3) 1.0433(4) 0.2069(3) 0.0933(19) Uani 1 1 d D
H25A H 0.1714 1.0150 0.1859 0.140 Uiso 1 1 calc R
H25B H 0.2450 1.1228 0.1887 0.140 Uiso 1 1 calc R
H25C H 0.2336 1.0616 0.2476 0.140 Uiso 1 1 calc R
C24 C 0.4580(3) 0.8664(6) 0.2448(3) 0.118(3) Uani 1 1 d D
H24A H 0.4948 0.8339 0.2822 0.177 Uiso 1 1 calc R
H24B H 0.4929 0.9213 0.2265 0.177 Uiso 1 1 calc R
H24C H 0.4342 0.7920 0.2193 0.177 Uiso 1 1 calc R
C26 C 0.3060(3) 0.9186(3) 0.14249(14) 0.0566(10) Uani 1 1 d .
H26A H 0.3410 0.8418 0.1392 0.085 Uiso 1 1 d R
H26B H 0.3340 0.9979 0.1332 0.085 Uiso 1 1 d R
H26C H 0.2477 0.9100 0.1152 0.085 Uiso 1 1 d R
Na Na 0.19730(8) -0.15966(12) 0.64105(5) 0.0423(3) Uani 1 1 d .
N1 N 0.3033(2) -0.0556(3) 0.60182(13) 0.0580(8) Uani 1 1 d .
O1 O 0.35365(15) 0.8901(2) 0.30431(8) 0.0449(5) Uani 1 1 d .
O2 O 0.26471(12) 0.79914(19) 0.22059(7) 0.0348(4) Uani 1 1 d .
O1W O 0.07790(15) -0.2846(2) 0.58858(9) 0.0506(6) Uani 1 1 d .
H1W H 0.0408 -0.2792 0.6071 0.076 Uiso 1 1 d R
H2W H 0.0583 -0.2979 0.5573 0.076 Uiso 1 1 d R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
B B 0.0013 0.0007 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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
C15 Br Na 120.24(8) . .
B20 C1 B4 119.33(18) . .
B20 C1 B2 118.49(18) . .
B4 C1 B2 113.48(17) . .
B20 C1 B5 117.21(18) . .
B4 C1 B5 62.37(14) . .
B2 C1 B5 113.68(17) . .
B20 C1 B3 120.63(18) . .
B4 C1 B3 62.15(14) . .
B2 C1 B3 61.87(14) . .
B5 C1 B3 113.25(17) . .
B20 C1 B6 116.98(18) . .
B4 C1 B6 113.25(17) . .
B2 C1 B6 62.60(14) . .
B5 C1 B6 61.91(14) . .
B3 C1 B6 113.04(17) . .
C2 B2 C1 120.89(19) . .
C2 B2 B3 120.83(19) . .
C1 B2 B3 59.26(13) . .
C2 B2 B7 124.85(19) . .
C1 B2 B7 105.00(17) . .
B3 B2 B7 107.76(18) . .
C2 B2 B8 125.2(2) . .
C1 B2 B8 105.19(17) . .
B3 B2 B8 59.54(14) . .
B7 B2 B8 60.21(14) . .
C2 B2 B6 120.4(2) . .
C1 B2 B6 59.02(13) . .
B3 B2 B6 108.03(18) . .
B7 B2 B6 59.30(14) . .
B8 B2 B6 107.52(18) . .
C3 B3 C1 123.63(19) . .
C3 B3 B8 121.96(19) . .
C1 B3 B8 105.62(17) . .
C3 B3 B9 122.6(2) . .
C1 B3 B9 105.42(17) . .
B8 B3 B9 60.93(14) . .
C3 B3 B2 120.3(2) . .
C1 B3 B2 58.87(13) . .
B8 B3 B2 60.49(14) . .
B9 B3 B2 109.24(17) . .
C3 B3 B4 121.82(19) . .
C1 B3 B4 58.70(13) . .
B8 B3 B4 108.57(17) . .
B9 B3 B4 59.89(14) . .
B2 B3 B4 108.15(17) . .
C4 B4 C1 121.44(19) . .
C4 B4 B9 124.2(2) . .
C1 B4 B9 105.67(17) . .
C4 B4 B3 121.10(19) . .
C1 B4 B3 59.15(13) . .
B9 B4 B3 59.75(14) . .
C4 B4 B10 124.1(2) . .
C1 B4 B10 105.27(17) . .
B9 B4 B10 60.65(14) . .
B3 B4 B10 108.06(17) . .
C4 B4 B5 120.32(19) . .
C1 B4 B5 58.95(13) . .
B9 B4 B5 108.35(17) . .
B3 B4 B5 108.04(17) . .
B10 B4 B5 59.63(14) . .
C5 B5 C1 121.32(19) . .
C5 B5 B10 123.8(2) . .
C1 B5 B10 105.40(17) . .
C5 B5 B11 124.9(2) . .
C1 B5 B11 105.35(17) . .
B10 B5 B11 60.49(15) . .
C5 B5 B6 121.3(2) . .
C1 B5 B6 59.27(13) . .
B10 B5 B6 108.21(18) . .
B11 B5 B6 59.61(14) . .
C5 B5 B4 119.8(2) . .
C1 B5 B4 58.68(13) . .
B10 B5 B4 60.08(14) . .
B11 B5 B4 108.28(18) . .
B6 B5 B4 108.08(18) . .
C6 B6 C1 124.0(2) . .
C6 B6 B11 122.9(2) . .
C1 B6 B11 105.34(17) . .
C6 B6 B7 121.9(2) . .
C1 B6 B7 104.89(17) . .
B11 B6 B7 60.97(15) . .
C6 B6 B5 122.3(2) . .
C1 B6 B5 58.82(13) . .
B11 B6 B5 60.04(14) . .
B7 B6 B5 108.55(18) . .
C6 B6 B2 120.5(2) . .
C1 B6 B2 58.38(13) . .
B11 B6 B2 108.53(18) . .
B7 B6 B2 59.79(14) . .
B5 B6 B2 107.68(18) . .
C7 B7 B6 118.3(2) . .
C7 B7 B2 117.35(19) . .
B6 B7 B2 60.91(14) . .
C7 B7 B8 122.1(2) . .
B6 B7 B8 108.71(17) . .
B2 B7 B8 60.11(14) . .
C7 B7 B11 123.9(2) . .
B6 B7 B11 59.51(15) . .
B2 B7 B11 108.26(17) . .
B8 B7 B11 107.96(17) . .
C7 B7 B12 126.6(2) . .
B6 B7 B12 107.53(18) . .
B2 B7 B12 107.83(17) . .
B8 B7 B12 59.82(14) . .
B11 B7 B12 59.77(14) . .
C8 B8 B3 121.2(2) . .
C8 B8 B2 121.2(2) . .
B3 B8 B2 59.97(14) . .
C8 B8 B7 122.1(2) . .
B3 B8 B7 107.67(17) . .
B2 B8 B7 59.68(14) . .
C8 B8 B12 122.7(2) . .
B3 B8 B12 107.60(18) . .
B2 B8 B12 107.95(18) . .
B7 B8 B12 60.41(14) . .
C8 B8 B9 121.9(2) . .
B3 B8 B9 59.63(14) . .
B2 B8 B9 107.80(17) . .
B7 B8 B9 108.24(18) . .
B12 B8 B9 60.01(14) . .
C9 B9 B3 118.7(2) . .
C9 B9 B4 119.5(2) . .
B3 B9 B4 60.35(14) . .
C9 B9 B12 125.5(2) . .
B3 B9 B12 107.29(18) . .
B4 B9 B12 107.55(18) . .
C9 B9 B8 122.2(2) . .
B3 B9 B8 59.44(14) . .
B4 B9 B8 107.75(18) . .
B12 B9 B8 59.80(14) . .
C9 B9 B10 123.6(2) . .
B3 B9 B10 107.95(18) . .
B4 B9 B10 59.90(14) . .
B12 B9 B10 59.74(14) . .
B8 B9 B10 107.65(18) . .
C10 B10 B5 119.4(2) . .
C10 B10 B4 121.00(19) . .
B5 B10 B4 60.29(14) . .
C10 B10 B12 123.9(2) . .
B5 B10 B12 107.78(18) . .
B4 B10 B12 107.40(17) . .
C10 B10 B11 121.2(2) . .
B5 B10 B11 59.80(14) . .
B4 B10 B11 107.89(18) . .
B12 B10 B11 60.09(14) . .
C10 B10 B9 123.4(2) . .
B5 B10 B9 107.92(18) . .
B4 B10 B9 59.45(14) . .
B12 B10 B9 60.01(14) . .
B11 B10 B9 108.13(18) . .
C11 B11 B6 120.7(2) . .
C11 B11 B5 120.6(2) . .
B6 B11 B5 60.34(14) . .
C11 B11 B10 121.8(2) . .
B6 B11 B10 108.18(17) . .
B5 B11 B10 59.72(14) . .
C11 B11 B12 123.3(2) . .
B6 B11 B12 107.91(18) . .
B5 B11 B12 107.57(18) . .
B10 B11 B12 59.91(14) . .
C11 B11 B7 122.6(2) . .
B6 B11 B7 59.52(14) . .
B5 B11 B7 107.64(17) . .
B10 B11 B7 108.02(18) . .
B12 B11 B7 60.23(14) . .
C12 B12 B10 121.39(19) . .
C12 B12 B8 121.9(2) . .
B10 B12 B8 108.36(17) . .
C12 B12 B11 121.37(19) . .
B10 B12 B11 60.00(15) . .
B8 B12 B11 108.10(18) . .
C12 B12 B9 121.7(2) . .
B10 B12 B9 60.25(15) . .
B8 B12 B9 60.19(15) . .
B11 B12 B9 108.24(18) . .
C12 B12 B7 121.97(19) . .
B10 B12 B7 107.91(18) . .
B8 B12 B7 59.77(14) . .
B11 B12 B7 60.00(15) . .
B9 B12 B7 107.88(17) . .
B2 C2 H2A 109.5 . .
B2 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
B2 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
B3 C3 Na 112.57(15) . 4_565
B3 C3 H3A 109.5 . .
Na C3 H3A 59.5 4_565 .
B3 C3 H3B 109.5 . .
Na C3 H3B 137.8 4_565 .
H3A C3 H3B 109.5 . .
B3 C3 H3C 109.5 . .
Na C3 H3C 51.9 4_565 .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
B4 C4 H4A 109.5 . .
B4 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
B4 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
B5 C5 H5A 109.5 . .
B5 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
B5 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
B6 C6 H6A 109.5 . .
B6 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
B6 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
B7 C7 H7A 109.5 . .
B7 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
B7 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
B8 C8 H8A 109.5 . .
B8 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
B8 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
B9 C9 H9A 109.5 . .
B9 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
B9 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
B10 C10 H10A 109.5 . .
B10 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
B10 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
B11 C11 H11A 109.5 . .
B11 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
B11 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C13 C12 C17 114.5(2) . .
C13 C12 B12 122.1(2) . .
C17 C12 B12 123.4(2) . .
C12 C13 C14 123.7(3) . .
C12 C13 H13 118.1 . .
C14 C13 H13 118.1 . .
C15 C14 C13 118.9(3) . .
C15 C14 H14 120.5 . .
C13 C14 H14 120.5 . .
C14 C15 C16 120.9(2) . .
C14 C15 Br 118.4(2) . .
C16 C15 Br 120.7(2) . .
C15 C16 C17 118.7(3) . .
C15 C16 H16 120.6 . .
C17 C16 H16 120.6 . .
C12 C17 C16 123.3(3) . .
C12 C17 H17 118.3 . .
C16 C17 H17 118.3 . .
N1 C18 C19 178.8(6) . .
C18 C19 H19A 109.5 . .
C18 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C18 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
O1 B20 O2 111.7(2) . .
O1 B20 C1 122.9(2) . .
O2 B20 C1 125.4(2) . .
C23 C21 O1 111.0(3) . .
C23 C21 C22 120.7(3) . .
O1 C21 C22 102.3(2) . .
C23 C21 C24 107.5(4) . .
O1 C21 C24 106.9(3) . .
C22 C21 C24 107.6(4) . .
C21 C22 O2 102.5(2) . .
C21 C22 C26 121.1(3) . .
O2 C22 C26 109.0(3) . .
C21 C22 C25 106.0(3) . .
O2 C22 C25 108.7(3) . .
C26 C22 C25 108.9(3) . .
C21 C23 H23A 109.5 . .
C21 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C21 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C22 C25 H25A 109.5 . .
C22 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C22 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C21 C24 H24A 109.5 . .
C21 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C21 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C22 C26 Na 82.56(17) . 4_565
C22 C26 H26A 109.5 . .
Na C26 H26A 69.9 4_565 .
C22 C26 H26B 109.5 . .
Na C26 H26B 166.8 4_565 .
H26A C26 H26B 109.5 . .
C22 C26 H26C 109.5 . .
Na C26 H26C 60.0 4_565 .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
O1W Na O2 102.63(9) . 4_566
O1W Na N1 126.06(10) . .
O2 Na N1 111.56(11) 4_566 .
O1W Na C3 85.97(8) . 4_566
O2 Na C3 74.45(7) 4_566 4_566
N1 Na C3 142.08(11) . 4_566
O1W Na C26 85.07(11) . 4_566
O2 Na C26 50.79(7) 4_566 4_566
N1 Na C26 85.68(12) . 4_566
C3 Na C26 120.42(9) 4_566 4_566
O1W Na Br 81.86(7) . .
O2 Na Br 155.75(6) 4_566 .
N1 Na Br 83.09(9) . .
C3 Na Br 82.21(6) 4_566 .
C26 Na Br 152.96(7) 4_566 .
O1W Na H1W 17.4 . .
O2 Na H1W 98.1 4_566 .
N1 Na H1W 141.3 . .
C3 Na H1W 68.6 4_566 .
C26 Na H1W 95.0 4_566 .
Br Na H1W 79.0 . .
C18 N1 Na 160.6(4) . .
B20 O1 C21 108.0(2) . .
B20 O2 C22 105.29(19) . .
B20 O2 Na 138.88(16) . 4_565
C22 O2 Na 115.38(15) . 4_565
Na O1W H1W 105.9 . .
Na O1W H2W 133.6 . .
H1W O1W H2W 112.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br C15 1.910(2) .
Br Na 3.1278(12) .
C1 B20 1.565(3) .
C1 B4 1.728(3) .
C1 B2 1.729(3) .
C1 B5 1.733(3) .
C1 B3 1.736(3) .
C1 B6 1.741(3) .
B2 C2 1.591(3) .
B2 B3 1.781(4) .
B2 B7 1.783(3) .
B2 B8 1.791(4) .
B2 B6 1.803(4) .
B3 C3 1.594(3) .
B3 B8 1.774(4) .
B3 B9 1.777(4) .
B3 B4 1.788(4) .
B4 C4 1.595(3) .
B4 B9 1.780(4) .
B4 B10 1.788(4) .
B4 B5 1.792(4) .
B5 C5 1.594(3) .
B5 B10 1.780(4) .
B5 B11 1.782(4) .
B5 B6 1.787(4) .
B6 C6 1.595(3) .
B6 B11 1.774(4) .
B6 B7 1.774(4) .
B7 C7 1.601(3) .
B7 B8 1.792(4) .
B7 B11 1.800(4) .
B7 B12 1.804(4) .
B8 C8 1.596(3) .
B8 B12 1.793(4) .
B8 B9 1.800(4) .
B9 C9 1.597(4) .
B9 B12 1.797(4) .
B9 B10 1.801(4) .
B10 C10 1.604(3) .
B10 B12 1.792(4) .
B10 B11 1.794(4) .
B11 C11 1.599(3) .
B11 B12 1.796(4) .
B12 C12 1.597(3) .
C2 H2A 0.9600 .
C2 H2B 0.9600 .
C2 H2C 0.9600 .
C3 Na 2.892(3) 4_565
C3 H3A 0.9600 .
C3 H3B 0.9600 .
C3 H3C 0.9600 .
C4 H4A 0.9600 .
C4 H4B 0.9600 .
C4 H4C 0.9600 .
C5 H5A 0.9600 .
C5 H5B 0.9600 .
C5 H5C 0.9600 .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12 C13 1.390(4) .
C12 C17 1.393(4) .
C13 C14 1.393(4) .
C13 H13 0.9300 .
C14 C15 1.356(4) .
C14 H14 0.9300 .
C15 C16 1.375(4) .
C16 C17 1.394(4) .
C16 H16 0.9300 .
C17 H17 0.9300 .
C18 N1 1.137(5) .
C18 C19 1.474(6) .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
B20 O1 1.349(3) .
B20 O2 1.372(3) .
C21 C23 1.449(4) .
C21 O1 1.456(3) .
C21 C22 1.481(5) .
C21 C24 1.593(5) .
C22 O2 1.490(3) .
C22 C26 1.492(4) .
C22 C25 1.586(5) .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C26 Na 3.096(4) 4_565
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
Na O1W 2.295(3) .
Na O2 2.328(2) 4_566
Na N1 2.362(3) .
Na C3 2.892(3) 4_566
Na C26 3.096(4) 4_566
Na H1W 2.6416 .
O2 Na 2.328(2) 4_565
O1W H1W 0.8227 .
O1W H2W 0.7224 .
