#------------------------------------------------------------------------------
#$Date: 2024-02-12 10:29:19 +0200 (Mon, 12 Feb 2024) $
#$Revision: 289785 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/21/4132132.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_4132132
loop_
_publ_author_name
'Wang, Hao'
'Zhang, Jiji'
'Lee, Hung Kay'
'Xie, Zuowei'
_publ_section_title
;
 Borylene Insertion into Cage B-H Bond: A Route to Electron-Precise B-B
 Single Bond.
;
_journal_issue                   11
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3888
_journal_page_last               3891
_journal_paper_doi               10.1021/jacs.8b01795
_journal_volume                  140
_journal_year                    2018
_chemical_formula_sum            'C49 H84 B11 Br N4 Na O2.5 Si2'
_chemical_formula_weight         1047.19
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 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                 113.2998(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.0602(3)
_cell_length_b                   33.6570(8)
_cell_length_c                   15.0150(4)
_cell_measurement_reflns_used    158
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      15
_cell_volume                     6061.8(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Kappa ApexII Duo Diffractometer'
_diffrn_measurement_method       'Phi & Omega scan'
_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  0.0581
_diffrn_reflns_av_sigmaI/netI    0.0498
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            66664
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.21
_exptl_absorpt_coefficient_mu    0.764
_exptl_absorpt_correction_T_max  0.8621
_exptl_absorpt_correction_T_min  0.7497
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.147
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2220
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.211
_refine_diff_density_min         -0.676
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     698
_refine_ls_number_reflns         10972
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.1018
_refine_ls_R_factor_gt           0.0672
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1226P)²+7.0075P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1947
_refine_ls_wR_factor_ref         0.2191
_reflns_number_gt                7628
_reflns_number_total             10972
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja8b01795_si_003.cif
_cod_data_source_block           '[3Na]2'
_cod_depositor_comments
;

2024-02-12
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C98 H168 B22 Br2 N8 Na2 O5 Si4'
_cod_original_formula_weight         2094.38
_cod_original_formula_units_Z            2
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4132132
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
Br1 Br 0.39809(6) 0.673370(18) 0.53155(4) 0.0719(2) Uani 1 1 d .
Si1 Si 0.33609(8) 0.65148(3) 0.29366(7) 0.0245(3) Uani 1 1 d .
Si2 Si 0.24143(8) 0.59222(3) 0.42452(7) 0.0221(2) Uani 1 1 d .
Na1 Na -0.13475(13) 0.53680(5) -0.03908(12) 0.0376(4) Uani 1 1 d .
C1 C 0.2602(3) 0.61719(11) 0.1992(3) 0.0238(8) Uani 1 1 d .
C2 C 0.2036(3) 0.56285(11) 0.3169(2) 0.0220(8) Uani 1 1 d .
C11 C 0.2354(3) 0.73447(12) 0.2199(3) 0.0357(10) Uani 1 1 d .
C12 C 0.2729(4) 0.77705(14) 0.2245(5) 0.0687(18) Uani 1 1 d .
H12A H 0.2091 0.7939 0.1955 0.103 Uiso 1 1 calc R
H12B H 0.3206 0.7797 0.1899 0.103 Uiso 1 1 calc R
H12C H 0.3131 0.7846 0.2910 0.103 Uiso 1 1 calc R
C13 C 0.1694(5) 0.72273(16) 0.1153(4) 0.0605(15) Uani 1 1 d .
H13A H 0.1097 0.7413 0.0858 0.091 Uiso 1 1 calc R
H13B H 0.1392 0.6966 0.1130 0.091 Uiso 1 1 calc R
H13C H 0.2175 0.7229 0.0807 0.091 Uiso 1 1 calc R
C14 C 0.1604(5) 0.73026(16) 0.2770(4) 0.0608(14) Uani 1 1 d .
H14A H 0.0997 0.7488 0.2523 0.091 Uiso 1 1 calc R
H14B H 0.2034 0.7357 0.3444 0.091 Uiso 1 1 calc R
H14C H 0.1315 0.7037 0.2700 0.091 Uiso 1 1 calc R
C15 C 0.4352(3) 0.70625(11) 0.2836(3) 0.0263(8) Uani 1 1 d .
C16 C 0.5036(3) 0.74169(11) 0.2858(3) 0.0314(9) Uani 1 1 d .
C17 C 0.5427(4) 0.74786(14) 0.2134(4) 0.0463(12) Uani 1 1 d .
H17A H 0.5262 0.7298 0.1627 0.056 Uiso 1 1 calc R
C18 C 0.6069(5) 0.78139(17) 0.2177(5) 0.0682(17) Uani 1 1 d .
H18A H 0.6336 0.7857 0.1696 0.082 Uiso 1 1 calc R
C19 C 0.6309(5) 0.80786(16) 0.2918(5) 0.0682(18) Uani 1 1 d .
H19A H 0.6741 0.8301 0.2939 0.082 Uiso 1 1 calc R
C20 C 0.5925(4) 0.80213(14) 0.3630(4) 0.0606(16) Uani 1 1 d .
H20A H 0.6086 0.8206 0.4128 0.073 Uiso 1 1 calc R
C21 C 0.5291(4) 0.76873(13) 0.3609(3) 0.0432(11) Uani 1 1 d .
H21A H 0.5038 0.7645 0.4100 0.052 Uiso 1 1 calc R
C22 C 0.5898(3) 0.65382(11) 0.3495(3) 0.0316(9) Uani 1 1 d .
C23 C 0.6446(4) 0.65713(17) 0.2778(4) 0.0559(14) Uani 1 1 d .
H23A H 0.7196 0.6472 0.3069 0.084 Uiso 1 1 calc R
H23B H 0.6459 0.6845 0.2600 0.084 Uiso 1 1 calc R
H23C H 0.6032 0.6418 0.2209 0.084 Uiso 1 1 calc R
C24 C 0.6565(4) 0.67604(14) 0.4436(4) 0.0550(14) Uani 1 1 d .
H24A H 0.7311 0.6658 0.4712 0.083 Uiso 1 1 calc R
H24B H 0.6217 0.6724 0.4886 0.083 Uiso 1 1 calc R
H24C H 0.6585 0.7038 0.4300 0.083 Uiso 1 1 calc R
C25 C 0.5805(4) 0.61041(12) 0.3746(4) 0.0468(12) Uani 1 1 d .
H25A H 0.6537 0.5990 0.4037 0.070 Uiso 1 1 calc R
H25B H 0.5374 0.5961 0.3165 0.070 Uiso 1 1 calc R
H25C H 0.5446 0.6088 0.4192 0.070 Uiso 1 1 calc R
C26 C 0.0328(3) 0.61915(13) 0.4598(3) 0.0338(9) Uani 1 1 d .
C27 C 0.0065(4) 0.64258(15) 0.3671(3) 0.0511(13) Uani 1 1 d .
H27A H -0.0597 0.6581 0.3537 0.077 Uiso 1 1 calc R
H27B H -0.0052 0.6246 0.3144 0.077 Uiso 1 1 calc R
H27C H 0.0677 0.6599 0.3746 0.077 Uiso 1 1 calc R
C28 C 0.0516(5) 0.64762(19) 0.5421(4) 0.075(2) Uani 1 1 d .
H28A H -0.0157 0.6622 0.5302 0.113 Uiso 1 1 calc R
H28B H 0.1103 0.6657 0.5471 0.113 Uiso 1 1 calc R
H28C H 0.0720 0.6330 0.6016 0.113 Uiso 1 1 calc R
C29 C -0.0650(4) 0.59150(18) 0.4470(5) 0.076(2) Uani 1 1 d .
H29A H -0.1304 0.6071 0.4366 0.114 Uiso 1 1 calc R
H29B H -0.0474 0.5756 0.5042 0.114 Uiso 1 1 calc R
H29C H -0.0787 0.5745 0.3921 0.114 Uiso 1 1 calc R
C30 C 0.1974(3) 0.57396(11) 0.5524(3) 0.0236(8) Uani 1 1 d .
C31 C 0.1659(3) 0.56072(11) 0.6329(3) 0.0244(8) Uani 1 1 d .
C32 C 0.1020(3) 0.52671(13) 0.6195(3) 0.0344(9) Uani 1 1 d .
H32A H 0.0815 0.5124 0.5621 0.041 Uiso 1 1 calc R
C33 C 0.0690(4) 0.51412(14) 0.6911(3) 0.0444(11) Uani 1 1 d .
H33A H 0.0247 0.4916 0.6815 0.053 Uiso 1 1 calc R
C34 C 0.1015(4) 0.53474(15) 0.7769(3) 0.0480(12) Uani 1 1 d .
H34A H 0.0787 0.5262 0.8251 0.058 Uiso 1 1 calc R
C35 C 0.1671(4) 0.56776(15) 0.7915(3) 0.0420(11) Uani 1 1 d .
H35A H 0.1905 0.5812 0.8504 0.050 Uiso 1 1 calc R
C36 C 0.1988(3) 0.58132(12) 0.7190(3) 0.0311(9) Uani 1 1 d .
H36A H 0.2420 0.6041 0.7285 0.037 Uiso 1 1 calc R
C37 C 0.3799(3) 0.53593(12) 0.5911(3) 0.0288(9) Uani 1 1 d .
C38 C 0.4779(3) 0.54715(13) 0.5660(3) 0.0334(9) Uani 1 1 d .
H38A H 0.5383 0.5290 0.5971 0.050 Uiso 1 1 calc R
H38B H 0.5014 0.5737 0.5880 0.050 Uiso 1 1 calc R
H38C H 0.4558 0.5458 0.4970 0.050 Uiso 1 1 calc R
C39 C 0.4174(4) 0.53742(19) 0.7007(3) 0.0594(16) Uani 1 1 d .
H39A H 0.4748 0.5180 0.7301 0.089 Uiso 1 1 calc R
H39B H 0.3551 0.5318 0.7174 0.089 Uiso 1 1 calc R
H39C H 0.4459 0.5634 0.7238 0.089 Uiso 1 1 calc R
C40 C 0.3379(4) 0.49479(13) 0.5525(4) 0.0516(13) Uani 1 1 d .
H40A H 0.3947 0.4755 0.5847 0.077 Uiso 1 1 calc R
H40B H 0.3198 0.4940 0.4840 0.077 Uiso 1 1 calc R
H40C H 0.2724 0.4889 0.5644 0.077 Uiso 1 1 calc R
O1 O -0.2556(3) 0.54507(12) 0.0335(3) 0.0652(10) Uani 1 1 d D
C41 C -0.2556(5) 0.5752(2) 0.0983(6) 0.086(2) Uani 1 1 d D
H41A H -0.2968 0.5982 0.0634 0.103 Uiso 1 1 calc R
H41B H -0.1801 0.5833 0.1386 0.103 Uiso 1 1 calc R
C42 C -0.3106(7) 0.5572(3) 0.1576(5) 0.107(3) Uani 1 1 d D
H42A H -0.2561 0.5451 0.2157 0.128 Uiso 1 1 calc R
H42B H -0.3525 0.5769 0.1762 0.128 Uiso 1 1 calc R
C43 C -0.3856(6) 0.5269(2) 0.0945(5) 0.089(2) Uani 1 1 d D
H43A H -0.3783 0.5021 0.1294 0.107 Uiso 1 1 calc R
H43B H -0.4625 0.5356 0.0715 0.107 Uiso 1 1 calc R
C44 C -0.3519(5) 0.5216(2) 0.0134(4) 0.0710(17) Uani 1 1 d D
H44A H -0.3357 0.4939 0.0071 0.085 Uiso 1 1 calc R
H44B H -0.4111 0.5302 -0.0466 0.085 Uiso 1 1 calc R
C45 C -0.2750(4) 0.5912(2) -0.2347(4) 0.0759(19) Uani 1 1 d .
H45A H -0.3189 0.6113 -0.2193 0.091 Uiso 1 1 calc R
H45B H -0.3170 0.5666 -0.2501 0.091 Uiso 1 1 calc R
C46 C -0.2499(5) 0.60431(19) -0.3183(4) 0.0750(18) Uani 1 1 d .
H46A H -0.2942 0.6274 -0.3493 0.090 Uiso 1 1 calc R
H46B H -0.2654 0.5832 -0.3658 0.090 Uiso 1 1 calc R
C47 C -0.1279(5) 0.61439(18) -0.2763(4) 0.0630(15) Uani 1 1 d .
H47A H -0.0860 0.5957 -0.2979 0.076 Uiso 1 1 calc R
H47B H -0.1156 0.6410 -0.2948 0.076 Uiso 1 1 calc R
C48 C -0.0947(4) 0.61157(17) -0.1693(4) 0.0571(14) Uani 1 1 d .
H48A H -0.0194 0.6013 -0.1382 0.069 Uiso 1 1 calc R
H48B H -0.0975 0.6376 -0.1424 0.069 Uiso 1 1 calc R
O3 O 0.7000(13) 0.6885(7) 0.0520(14) 0.223(10) Uani 0.50 1 d PD
C49 C 0.7521(13) 0.6778(4) -0.0126(10) 0.107(6) Uani 0.50 1 d PD
H49A H 0.7080 0.6864 -0.0784 0.128 Uiso 0.50 1 calc PR
H49B H 0.7645 0.6494 -0.0122 0.128 Uiso 0.50 1 calc PR
C50 C 0.8592(10) 0.7000(6) 0.0297(11) 0.133(8) Uani 0.50 1 d PD
H50A H 0.8542 0.7263 0.0019 0.159 Uiso 0.50 1 calc PR
H50B H 0.9207 0.6854 0.0244 0.159 Uiso 0.50 1 calc PR
C51 C 0.8660(14) 0.7012(8) 0.1316(10) 0.164(10) Uani 0.50 1 d PD
H51A H 0.8849 0.6751 0.1611 0.196 Uiso 0.50 1 calc PR
H51B H 0.9233 0.7198 0.1699 0.196 Uiso 0.50 1 calc PR
C52 C 0.7552(15) 0.7140(5) 0.1286(11) 0.123(7) Uani 0.50 1 d PD
H52A H 0.7441 0.7076 0.1871 0.147 Uiso 0.50 1 calc PR
H52B H 0.7390 0.7419 0.1120 0.147 Uiso 0.50 1 calc PR
C53 C 0.4033(9) 0.7033(3) 0.9333(9) 0.162(8) Uani 1 1 d D
C54 C 0.4335(9) 0.6915(3) 0.8612(10) 0.180(8) Uani 1 1 d D
H54A H 0.4420 0.7109 0.8206 0.216 Uiso 1 1 calc R
C55 C 0.4520(7) 0.6534(4) 0.8443(6) 0.141(5) Uani 1 1 d D
H55A H 0.4708 0.6467 0.7926 0.169 Uiso 1 1 calc R
C56 C 0.4422(6) 0.6253(3) 0.9047(6) 0.097(3) Uani 1 1 d D
H56A H 0.4567 0.5989 0.8954 0.117 Uiso 1 1 calc R
C57 C 0.4116(5) 0.6349(2) 0.9792(5) 0.085(2) Uani 1 1 d D
H57A H 0.4036 0.6154 1.0198 0.101 Uiso 1 1 calc R
C58 C 0.3930(6) 0.6742(3) 0.9925(7) 0.102(3) Uani 1 1 d D
H58A H 0.3729 0.6812 1.0432 0.122 Uiso 1 1 calc R
C59 C 0.3950(10) 0.7476(3) 0.9152(12) 0.234(9) Uani 1 1 d D
H59A H 0.3733 0.7604 0.9621 0.351 Uiso 1 1 calc R
H59B H 0.3404 0.7528 0.8512 0.351 Uiso 1 1 calc R
H59C H 0.4662 0.7576 0.9209 0.351 Uiso 1 1 calc R
N1 N 0.3267(3) 0.70501(9) 0.2625(2) 0.0301(7) Uani 1 1 d .
N3 N 0.1353(2) 0.59606(9) 0.4761(2) 0.0258(7) Uani 1 1 d .
N4 N 0.2910(2) 0.56522(9) 0.5406(2) 0.0212(6) Uani 1 1 d .
N2 N 0.4733(3) 0.66915(9) 0.3050(2) 0.0268(7) Uani 1 1 d .
O2 O -0.1711(2) 0.58551(10) -0.1542(2) 0.0481(8) Uani 1 1 d .
B3 B 0.1377(4) 0.61571(13) 0.1890(3) 0.0265(9) Uani 1 1 d .
B4 B 0.1830(4) 0.60761(13) 0.0889(3) 0.0268(9) Uani 1 1 d .
B5 B 0.2983(3) 0.57534(13) 0.1668(3) 0.0243(9) Uani 1 1 d .
B6 B 0.3007(4) 0.55212(12) 0.2874(3) 0.0240(9) Uani 1 1 d .
B7 B 0.0851(4) 0.56571(13) 0.2231(3) 0.0256(9) Uani 1 1 d .
B8 B 0.0664(4) 0.58120(13) 0.1001(3) 0.0268(9) Uani 1 1 d .
B9 B 0.1689(4) 0.55491(13) 0.0733(3) 0.0279(10) Uani 1 1 d .
B10 B 0.2454(4) 0.52573(13) 0.1779(3) 0.0252(9) Uani 1 1 d .
B11 B 0.1752(3) 0.52126(13) 0.2611(3) 0.0238(9) Uani 1 1 d .
B12 B 0.0976(4) 0.53092(13) 0.1351(3) 0.0262(9) Uani 1 1 d .
B13 B 0.3236(4) 0.63955(14) 0.4163(3) 0.0313(10) Uani 1 1 d .
H11 H 0.159(3) 0.4931(10) 0.287(2) 0.009(8) Uiso 1 1 d .
H12 H 0.031(3) 0.5084(11) 0.089(3) 0.021(9) Uiso 1 1 d .
H8 H -0.017(3) 0.5880(11) 0.051(3) 0.020(9) Uiso 1 1 d .
H6 H 0.390(3) 0.5479(11) 0.341(3) 0.029(10) Uiso 1 1 d .
H7 H 0.002(3) 0.5651(11) 0.234(3) 0.028(10) Uiso 1 1 d .
H4 H 0.384(3) 0.5753(11) 0.157(3) 0.030(10) Uiso 1 1 d .
H5 H 0.172(3) 0.6251(11) 0.023(3) 0.026(10) Uiso 1 1 d .
H10 H 0.283(3) 0.4978(12) 0.159(3) 0.035(11) Uiso 1 1 d .
H9 H 0.155(3) 0.5422(12) -0.005(3) 0.036(11) Uiso 1 1 d .
H3 H 0.095(3) 0.6435(13) 0.203(3) 0.039(11) Uiso 1 1 d .
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'
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'
Si Si 0.0817 0.0704 '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'
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
C1 Si1 N2 119.80(17) . .
C1 Si1 N1 117.75(16) . .
N2 Si1 N1 70.87(14) . .
C1 Si1 B13 112.76(18) . .
N2 Si1 B13 115.04(17) . .
N1 Si1 B13 114.58(18) . .
C1 Si1 C15 128.02(15) . .
N2 Si1 C15 35.63(13) . .
N1 Si1 C15 35.33(14) . .
B13 Si1 C15 119.18(16) . .
C2 Si2 N3 115.70(16) . .
C2 Si2 N4 116.74(15) . .
N3 Si2 N4 71.22(13) . .
C2 Si2 B13 110.87(18) . .
N3 Si2 B13 119.59(18) . .
N4 Si2 B13 117.82(17) . .
C2 Si2 C30 122.44(15) . .
N3 Si2 C30 35.65(13) . .
N4 Si2 C30 35.58(13) . .
B13 Si2 C30 126.69(17) . .
O1 Na1 O2 107.43(15) . .
O1 Na1 B12 129.45(15) . 3_565
O2 Na1 B12 102.54(14) . 3_565
O1 Na1 B10 100.97(14) . 3_565
O2 Na1 B10 94.64(13) . 3_565
B12 Na1 B10 36.16(12) 3_565 3_565
O1 Na1 B8 100.77(14) . .
O2 Na1 B8 91.84(12) . .
B12 Na1 B8 118.09(13) 3_565 .
B10 Na1 B8 154.25(14) 3_565 .
O1 Na1 B9 96.85(14) . 3_565
O2 Na1 B9 127.40(13) . 3_565
B12 Na1 B9 33.63(12) 3_565 3_565
B10 Na1 B9 34.11(11) 3_565 3_565
B8 Na1 B9 128.93(13) . 3_565
O1 Na1 B12 103.63(14) . .
O2 Na1 B12 121.22(12) . .
B12 Na1 B12 93.98(12) 3_565 .
B10 Na1 B12 126.49(13) 3_565 .
B8 Na1 B12 33.37(11) . .
B9 Na1 B12 95.91(12) 3_565 .
O1 Na1 Na1 128.55(13) . 3_565
O2 Na1 Na1 123.31(12) . 3_565
B12 Na1 Na1 50.00(9) 3_565 3_565
B10 Na1 Na1 83.95(10) 3_565 3_565
B8 Na1 Na1 71.73(10) . 3_565
B9 Na1 Na1 59.96(9) 3_565 3_565
B12 Na1 Na1 43.98(9) . 3_565
B3 C1 B4 71.7(3) . .
B3 C1 B5 111.7(3) . .
B4 C1 B5 70.0(3) . .
B3 C1 Si1 109.0(3) . .
B4 C1 Si1 151.2(3) . .
B5 C1 Si1 130.8(3) . .
B6 C2 B11 72.0(3) . .
B6 C2 B7 111.8(3) . .
B11 C2 B7 69.8(3) . .
B6 C2 Si2 115.1(3) . .
B11 C2 Si2 151.8(3) . .
B7 C2 Si2 125.2(3) . .
N1 C11 C12 115.0(4) . .
N1 C11 C13 107.6(3) . .
C12 C11 C13 109.7(4) . .
N1 C11 C14 106.1(3) . .
C12 C11 C14 109.2(4) . .
C13 C11 C14 109.1(4) . .
N1 C15 N2 106.8(3) . .
N1 C15 C16 127.5(3) . .
N2 C15 C16 125.7(3) . .
N1 C15 Si1 53.96(18) . .
N2 C15 Si1 53.01(18) . .
C16 C15 Si1 175.4(3) . .
C21 C16 C17 119.8(4) . .
C21 C16 C15 119.7(4) . .
C17 C16 C15 120.6(4) . .
C16 C17 C18 119.1(5) . .
C19 C18 C17 120.5(6) . .
C18 C19 C20 120.7(5) . .
C19 C20 C21 119.9(5) . .
C16 C21 C20 119.9(5) . .
N2 C22 C23 109.9(3) . .
N2 C22 C25 106.0(3) . .
C23 C22 C25 110.6(4) . .
N2 C22 C24 110.6(4) . .
C23 C22 C24 111.4(4) . .
C25 C22 C24 108.2(4) . .
N3 C26 C28 110.8(4) . .
N3 C26 C27 106.6(3) . .
C28 C26 C27 109.1(4) . .
N3 C26 C29 110.9(4) . .
C28 C26 C29 110.3(5) . .
C27 C26 C29 109.0(4) . .
N4 C30 N3 106.6(3) . .
N4 C30 C31 127.1(3) . .
N3 C30 C31 126.3(3) . .
N4 C30 Si2 53.31(17) . .
N3 C30 Si2 53.26(18) . .
C31 C30 Si2 177.6(3) . .
C36 C31 C32 119.9(4) . .
C36 C31 C30 121.8(3) . .
C32 C31 C30 118.3(3) . .
C33 C32 C31 120.0(4) . .
C34 C33 C32 120.1(4) . .
C35 C34 C33 120.2(4) . .
C34 C35 C36 120.3(4) . .
C31 C36 C35 119.5(4) . .
N4 C37 C38 105.9(3) . .
N4 C37 C40 108.6(3) . .
C38 C37 C40 110.2(3) . .
N4 C37 C39 112.6(3) . .
C38 C37 C39 108.6(4) . .
C40 C37 C39 110.9(4) . .
C41 O1 C44 107.9(4) . .
C41 O1 Na1 127.8(4) . .
C44 O1 Na1 124.1(3) . .
O1 C41 C42 104.7(5) . .
C43 C42 C41 104.8(5) . .
C44 C43 C42 106.1(6) . .
O1 C44 C43 106.9(5) . .
O2 C45 C46 107.6(5) . .
C45 C46 C47 105.3(4) . .
C48 C47 C46 104.2(5) . .
O2 C48 C47 106.8(4) . .
C52 O3 C49 119.1(11) . .
O3 C49 C50 101.8(9) . .
C49 C50 C51 96.7(11) . .
C52 C51 C50 108.2(10) . .
O3 C52 C51 91.4(12) . .
C54 C53 C58 116.5(9) . .
C54 C53 C59 99.8(12) . .
C58 C53 C59 143.7(13) . .
C53 C54 C55 124.3(10) . .
C54 C55 C56 117.9(9) . .
C55 C56 C57 121.3(8) . .
C56 C57 C58 118.2(7) . .
C53 C58 C57 121.8(8) . .
C15 N1 C11 133.0(3) . .
C15 N1 Si1 90.7(2) . .
C11 N1 Si1 135.9(3) . .
C30 N3 C26 129.4(3) . .
C30 N3 Si2 91.1(2) . .
C26 N3 Si2 138.5(3) . .
C30 N4 C37 130.6(3) . .
C30 N4 Si2 91.1(2) . .
C37 N4 Si2 136.4(2) . .
C15 N2 C22 130.4(3) . .
C15 N2 Si1 91.4(2) . .
C22 N2 Si1 135.8(2) . .
C48 O2 C45 106.0(4) . .
C48 O2 Na1 128.0(3) . .
C45 O2 Na1 125.4(3) . .
C1 B3 B8 108.5(3) . .
C1 B3 B4 55.4(2) . .
B8 B3 B4 61.4(2) . .
C1 B3 B7 117.2(3) . .
B8 B3 B7 59.3(2) . .
B4 B3 B7 110.1(3) . .
C1 B4 B9 109.0(3) . .
C1 B4 B8 102.2(3) . .
B9 B4 B8 58.9(2) . .
C1 B4 B3 52.9(2) . .
B9 B4 B3 101.8(3) . .
B8 B4 B3 56.5(2) . .
C1 B4 B5 55.9(2) . .
B9 B4 B5 61.1(2) . .
B8 B4 B5 99.0(3) . .
B3 B4 B5 90.9(3) . .
C1 B5 B10 125.9(3) . .
C1 B5 B9 104.6(3) . .
B10 B5 B9 57.9(2) . .
C1 B5 B4 54.1(2) . .
B10 B5 B4 110.4(3) . .
B9 B5 B4 57.8(2) . .
C1 B5 B6 87.9(3) . .
B10 B5 B6 54.8(2) . .
B9 B5 B6 103.2(3) . .
B4 B5 B6 121.9(3) . .
C2 B6 B10 107.9(3) . .
C2 B6 B11 55.4(2) . .
B10 B6 B11 60.9(2) . .
C2 B6 B5 117.2(3) . .
B10 B6 B5 59.1(2) . .
B11 B6 B5 109.8(3) . .
C2 B7 B12 105.2(3) . .
C2 B7 B8 126.0(3) . .
B12 B7 B8 57.9(2) . .
C2 B7 B11 54.2(2) . .
B12 B7 B11 58.3(2) . .
B8 B7 B11 110.8(3) . .
C2 B7 B3 88.0(3) . .
B12 B7 B3 102.8(3) . .
B8 B7 B3 54.3(2) . .
B11 B7 B3 122.0(3) . .
B3 B8 B12 114.9(3) . .
B3 B8 B9 106.5(3) . .
B12 B8 B9 59.1(2) . .
B3 B8 B4 62.1(2) . .
B12 B8 B4 113.0(3) . .
B9 B8 B4 59.5(2) . .
B3 B8 B7 66.4(2) . .
B12 B8 B7 60.5(2) . .
B9 B8 B7 105.8(3) . .
B4 B8 B7 116.5(3) . .
B3 B8 Na1 156.4(3) . .
B12 B8 Na1 76.6(2) . .
B9 B8 Na1 97.1(2) . .
B4 B8 Na1 134.7(2) . .
B7 B8 Na1 106.7(2) . .
B12 B9 B8 60.3(3) . .
B12 B9 B10 60.7(2) . .
B8 B9 B10 106.5(3) . .
B12 B9 B4 115.9(3) . .
B8 B9 B4 61.6(2) . .
B10 B9 B4 116.0(3) . .
B12 B9 B5 106.7(3) . .
B8 B9 B5 100.8(3) . .
B10 B9 B5 60.8(2) . .
B4 B9 B5 61.1(2) . .
B12 B9 Na1 64.0(2) . 3_565
B8 B9 Na1 117.2(2) . 3_565
B10 B9 Na1 66.18(19) . 3_565
B4 B9 Na1 177.6(3) . 3_565
B5 B9 Na1 121.3(2) . 3_565
B6 B10 B9 115.2(3) . .
B6 B10 B12 105.9(3) . .
B9 B10 B12 58.7(2) . .
B6 B10 B11 62.1(2) . .
B9 B10 B11 112.9(3) . .
B12 B10 B11 59.3(2) . .
B6 B10 B5 66.1(2) . .
B9 B10 B5 61.4(2) . .
B12 B10 B5 105.7(3) . .
B11 B10 B5 116.4(3) . .
B6 B10 Na1 160.2(3) . 3_565
B9 B10 Na1 79.7(2) . 3_565
B12 B10 Na1 69.70(19) . 3_565
B11 B10 Na1 100.9(2) . 3_565
B5 B10 Na1 133.6(2) . 3_565
C2 B11 B12 108.2(3) . .
C2 B11 B10 102.2(3) . .
B12 B11 B10 59.2(2) . .
C2 B11 B6 52.6(2) . .
B12 B11 B6 102.0(3) . .
B10 B11 B6 57.0(2) . .
C2 B11 B7 56.0(2) . .
B12 B11 B7 60.1(2) . .
B10 B11 B7 98.8(3) . .
B6 B11 B7 90.8(3) . .
B9 B12 B8 60.7(3) . .
B9 B12 B10 60.6(2) . .
B8 B12 B10 106.8(3) . .
B9 B12 B11 116.6(3) . .
B8 B12 B11 117.1(3) . .
B10 B12 B11 61.5(2) . .
B9 B12 B7 107.9(3) . .
B8 B12 B7 61.6(2) . .
B10 B12 B7 101.3(3) . .
B11 B12 B7 61.6(2) . .
B9 B12 Na1 82.4(2) . 3_565
B8 B12 Na1 133.0(3) . 3_565
B10 B12 Na1 74.1(2) . 3_565
B11 B12 Na1 104.6(2) . 3_565
B7 B12 Na1 165.3(3) . 3_565
B9 B12 Na1 94.1(2) . .
B8 B12 Na1 70.06(19) . .
B10 B12 Na1 149.2(3) . .
B11 B12 Na1 148.4(3) . .
B7 B12 Na1 103.3(2) . .
Na1 B12 Na1 86.02(12) 3_565 .
Si2 B13 Si1 118.7(2) . .
Si2 B13 Br1 120.5(2) . .
Si1 B13 Br1 120.7(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 B13 1.976(4) .
Si1 C1 1.793(4) .
Si1 N2 1.831(3) .
Si1 N1 1.853(3) .
Si1 B13 1.953(5) .
Si1 C15 2.292(4) .
Si2 C2 1.789(4) .
Si2 N3 1.840(3) .
Si2 N4 1.841(3) .
Si2 B13 1.951(5) .
Si2 C30 2.295(4) .
Na1 O1 2.263(4) .
Na1 O2 2.292(3) .
Na1 B12 2.839(5) 3_565
Na1 B10 2.912(4) 3_565
Na1 B8 3.027(4) .
Na1 B9 3.132(5) 3_565
Na1 B12 3.132(4) .
Na1 Na1 4.078(3) 3_565
C1 B3 1.547(6) .
C1 B4 1.594(5) .
C1 B5 1.631(6) .
C2 B6 1.543(6) .
C2 B11 1.598(5) .
C2 B7 1.632(5) .
C11 N1 1.487(5) .
C11 C12 1.507(6) .
C11 C13 1.515(6) .
C11 C14 1.542(7) .
C15 N1 1.325(5) .
C15 N2 1.335(5) .
C15 C16 1.483(5) .
C16 C21 1.384(6) .
C16 C17 1.386(6) .
C17 C18 1.392(7) .
C18 C19 1.361(9) .
C19 C20 1.362(9) .
C20 C21 1.389(7) .
C22 N2 1.491(5) .
C22 C23 1.516(7) .
C22 C25 1.525(6) .
C22 C24 1.530(6) .
C26 N3 1.482(5) .
C26 C28 1.506(6) .
C26 C27 1.517(6) .
C26 C29 1.530(7) .
C30 N4 1.336(5) .
C30 N3 1.338(5) .
C30 C31 1.491(5) .
C31 C36 1.378(5) .
C31 C32 1.383(5) .
C32 C33 1.374(6) .
C33 C34 1.374(7) .
C34 C35 1.367(7) .
C35 C36 1.386(6) .
C37 N4 1.483(5) .
C37 C38 1.517(5) .
C37 C40 1.518(6) .
C37 C39 1.521(6) .
O1 C41 1.405(7) .
O1 C44 1.413(6) .
C41 C42 1.478(9) .
C42 C43 1.470(9) .
C43 C44 1.458(8) .
C45 O2 1.428(6) .
C45 C46 1.484(8) .
C46 C47 1.502(8) .
C47 C48 1.493(7) .
C48 O2 1.412(6) .
O3 C52 1.388(9) .
O3 C49 1.433(8) .
C49 C50 1.487(9) .
C50 C51 1.498(9) .
C51 C52 1.494(9) .
C53 C54 1.349(9) .
C53 C58 1.363(8) .
C53 C59 1.512(9) .
C54 C55 1.346(9) .
C55 C56 1.350(8) .
C56 C57 1.368(7) .
C57 C58 1.372(8) .
B3 B8 1.736(6) .
B3 B4 1.840(6) .
B3 B7 1.960(6) .
B4 B9 1.789(6) .
B4 B8 1.827(6) .
B4 B5 1.850(6) .
B5 B10 1.840(6) .
B5 B9 1.850(6) .
B5 B6 1.961(6) .
B6 B10 1.754(6) .
B6 B11 1.847(6) .
B7 B12 1.820(6) .
B7 B8 1.839(6) .
B7 B11 1.848(6) .
B8 B12 1.771(6) .
B8 B9 1.778(7) .
B9 B12 1.750(6) .
B9 B10 1.785(6) .
B9 Na1 3.132(5) 3_565
B10 B12 1.786(6) .
B10 B11 1.826(6) .
B10 Na1 2.912(4) 3_565
B11 B12 1.788(6) .
B12 Na1 2.839(5) 3_565
