#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:28:52 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178513 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/16/4061612.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_4061612
_journal_name_full               Organometallics
_journal_year                    2005
_chemical_formula_moiety         '2(C26 H32 B P)'
_chemical_formula_sum            'C52 H64 B2 P2'
_chemical_formula_weight         772.59
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 104.875(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.399(2)
_cell_length_b                   9.7263(12)
_cell_length_c                   29.053(4)
_cell_measurement_temperature    298(2)
_cell_volume                     4478.6(10)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.146
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4061612
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
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.10724(6) 0.57248(9) 0.33938(3) 0.0410(3) Uani 1 1 d . . .
P2 P 0.33848(6) 0.70076(9) 0.15896(3) 0.0426(3) Uani 1 1 d . . .
B1 B 0.0744(4) 0.7321(5) 0.3704(2) 0.0623(15) Uani 1 1 d . . .
H1A H 0.025(2) 0.692(3) 0.3879(11) 0.065(10) Uiso 1 1 d . . .
H1B H 0.132(2) 0.776(3) 0.4007(13) 0.082(12) Uiso 1 1 d . . .
H1C H 0.054(2) 0.797(3) 0.3455(12) 0.062(12) Uiso 1 1 d . . .
B2 B 0.3277(4) 0.8175(6) 0.2107(2) 0.0693(15) Uani 1 1 d . . .
H2A H 0.279(2) 0.896(4) 0.1945(13) 0.094(14) Uiso 1 1 d . . .
H2B H 0.390(3) 0.864(4) 0.2266(13) 0.095(14) Uiso 1 1 d . . .
H2C H 0.306(2) 0.738(4) 0.2340(14) 0.107(15) Uiso 1 1 d . . .
C1 C 0.13047(19) 0.4272(3) 0.37985(12) 0.0391(9) Uani 1 1 d . . .
C2 C 0.12555(19) 0.2909(4) 0.36475(13) 0.0467(9) Uani 1 1 d . . .
H2D H 0.1133 0.2718 0.3323 0.056 Uiso 1 1 calc R . .
C3 C 0.1384(2) 0.1839(4) 0.39673(17) 0.0588(11) Uani 1 1 d . . .
H3A H 0.1346 0.0936 0.3859 0.071 Uiso 1 1 calc R . .
C4 C 0.1568(3) 0.2106(5) 0.44493(17) 0.0752(14) Uani 1 1 d . . .
H4A H 0.1654 0.1387 0.4668 0.090 Uiso 1 1 calc R . .
C5 C 0.1621(3) 0.3441(5) 0.46023(16) 0.0764(13) Uani 1 1 d . . .
H5A H 0.1744 0.3623 0.4927 0.092 Uiso 1 1 calc R . .
C6 C 0.1498(2) 0.4512(4) 0.42875(14) 0.0557(11) Uani 1 1 d . . .
H6A H 0.1544 0.5410 0.4401 0.067 Uiso 1 1 calc R . .
C7 C 0.0185(2) 0.5126(4) 0.29126(12) 0.0483(10) Uani 1 1 d . . .
H7A H 0.0375 0.4312 0.2770 0.058 Uiso 1 1 calc R . .
C8 C -0.0100(2) 0.6199(4) 0.25178(14) 0.0740(13) Uani 1 1 d . . .
H8A H -0.0558 0.5834 0.2273 0.111 Uiso 1 1 calc R . .
H8B H 0.0363 0.6420 0.2385 0.111 Uiso 1 1 calc R . .
H8C H -0.0283 0.7014 0.2648 0.111 Uiso 1 1 calc R . .
C9 C -0.0561(2) 0.4686(4) 0.31098(14) 0.0676(12) Uani 1 1 d . . .
H9A H -0.1015 0.4368 0.2853 0.101 Uiso 1 1 calc R . .
H9B H -0.0748 0.5457 0.3262 0.101 Uiso 1 1 calc R . .
H9C H -0.0385 0.3959 0.3337 0.101 Uiso 1 1 calc R . .
C10 C 0.1951(2) 0.5939(3) 0.30992(12) 0.0391(9) Uani 1 1 d . . .
H10A H 0.1744 0.6570 0.2832 0.047 Uiso 1 1 calc R . .
C11 C 0.2155(2) 0.4596(3) 0.28853(13) 0.0405(9) Uani 1 1 d . . .
C12 C 0.1755(2) 0.4226(4) 0.24194(14) 0.0517(10) Uani 1 1 d . . .
H12A H 0.1349 0.4806 0.2236 0.062 Uiso 1 1 calc R . .
C13 C 0.1949(3) 0.3025(5) 0.22270(16) 0.0679(12) Uani 1 1 d . . .
H13A H 0.1679 0.2792 0.1915 0.082 Uiso 1 1 calc R . .
C14 C 0.2547(3) 0.2164(4) 0.2499(2) 0.0733(14) Uani 1 1 d . . .
H14A H 0.2676 0.1338 0.2372 0.088 Uiso 1 1 calc R . .
C15 C 0.2959(2) 0.2521(4) 0.29614(17) 0.0615(12) Uani 1 1 d . . .
H15A H 0.3365 0.1931 0.3141 0.074 Uiso 1 1 calc R . .
C16 C 0.2777(2) 0.3753(3) 0.31658(14) 0.0452(10) Uani 1 1 d . . .
C17 C 0.3199(2) 0.4145(4) 0.36595(14) 0.0454(9) Uani 1 1 d . . .
C18 C 0.3576(2) 0.3193(4) 0.40097(17) 0.0664(12) Uani 1 1 d . . .
H18A H 0.3585 0.2269 0.3929 0.080 Uiso 1 1 calc R . .
C19 C 0.3934(3) 0.3590(6) 0.44682(18) 0.0832(15) Uani 1 1 d . . .
H19A H 0.4194 0.2945 0.4695 0.100 Uiso 1 1 calc R . .
C20 C 0.3906(3) 0.4933(6) 0.45905(16) 0.0748(13) Uani 1 1 d . . .
H20A H 0.4142 0.5200 0.4904 0.090 Uiso 1 1 calc R . .
C21 C 0.3534(2) 0.5906(4) 0.42595(14) 0.0566(11) Uani 1 1 d . . .
H21A H 0.3512 0.6818 0.4352 0.068 Uiso 1 1 calc R . .
C22 C 0.3191(2) 0.5536(4) 0.37883(13) 0.0424(9) Uani 1 1 d . . .
C23 C 0.2797(2) 0.6551(3) 0.33981(12) 0.0399(9) Uani 1 1 d . . .
H23A H 0.3169 0.6527 0.3183 0.048 Uiso 1 1 calc R . .
C24 C 0.2805(2) 0.8066(3) 0.35503(13) 0.0477(10) Uani 1 1 d . . .
H24A H 0.2612 0.8122 0.3842 0.057 Uiso 1 1 calc R . .
C25 C 0.3715(2) 0.8633(4) 0.36543(15) 0.0712(13) Uani 1 1 d . . .
H25A H 0.4079 0.8087 0.3898 0.107 Uiso 1 1 calc R . .
H25B H 0.3723 0.9568 0.3761 0.107 Uiso 1 1 calc R . .
H25C H 0.3908 0.8596 0.3369 0.107 Uiso 1 1 calc R . .
C26 C 0.2239(2) 0.8969(3) 0.31724(14) 0.0607(11) Uani 1 1 d . . .
H26A H 0.1668 0.8646 0.3109 0.091 Uiso 1 1 calc R . .
H26B H 0.2426 0.8931 0.2885 0.091 Uiso 1 1 calc R . .
H26C H 0.2267 0.9901 0.3284 0.091 Uiso 1 1 calc R . .
C27 C 0.2402(2) 0.6121(4) 0.13165(12) 0.0440(9) Uani 1 1 d . . .
C28 C 0.2362(2) 0.4952(4) 0.10439(14) 0.0571(11) Uani 1 1 d . . .
H28A H 0.2852 0.4605 0.0982 0.069 Uiso 1 1 calc R . .
C29 C 0.1601(3) 0.4289(4) 0.08607(16) 0.0772(13) Uani 1 1 d . . .
H29A H 0.1583 0.3493 0.0681 0.093 Uiso 1 1 calc R . .
C30 C 0.0872(3) 0.4805(6) 0.09444(18) 0.0893(16) Uani 1 1 d . . .
H30A H 0.0361 0.4362 0.0818 0.107 Uiso 1 1 calc R . .
C31 C 0.0896(3) 0.5961(6) 0.12116(18) 0.0847(15) Uani 1 1 d . . .
H31A H 0.0401 0.6304 0.1268 0.102 Uiso 1 1 calc R . .
C32 C 0.1654(3) 0.6626(4) 0.13995(14) 0.0619(11) Uani 1 1 d . . .
H32A H 0.1667 0.7415 0.1582 0.074 Uiso 1 1 calc R . .
C33 C 0.3792(2) 0.7800(3) 0.11054(12) 0.0403(9) Uani 1 1 d . . .
H33A H 0.4405 0.7874 0.1227 0.048 Uiso 1 1 calc R . .
C34 C 0.3626(2) 0.6893(3) 0.06679(12) 0.0413(9) Uani 1 1 d . . .
C35 C 0.4205(2) 0.5923(4) 0.06056(14) 0.0530(10) Uani 1 1 d . . .
H35A H 0.4714 0.5827 0.0835 0.064 Uiso 1 1 calc R . .
C36 C 0.4037(3) 0.5096(4) 0.02076(18) 0.0682(12) Uani 1 1 d . . .
H36A H 0.4428 0.4441 0.0170 0.082 Uiso 1 1 calc R . .
C37 C 0.3290(3) 0.5244(4) -0.01321(16) 0.0724(13) Uani 1 1 d . . .
H37A H 0.3171 0.4678 -0.0399 0.087 Uiso 1 1 calc R . .
C38 C 0.2715(3) 0.6225(4) -0.00805(14) 0.0635(11) Uani 1 1 d . . .
H38A H 0.2220 0.6337 -0.0320 0.076 Uiso 1 1 calc R . .
C39 C 0.2858(2) 0.7051(4) 0.03219(13) 0.0468(9) Uani 1 1 d . . .
C40 C 0.2239(2) 0.8039(4) 0.04129(13) 0.0486(10) Uani 1 1 d . . .
C41 C 0.1376(3) 0.7861(4) 0.02144(14) 0.0666(12) Uani 1 1 d . . .
H41A H 0.1192 0.7149 -0.0001 0.080 Uiso 1 1 calc R . .
C42 C 0.0798(3) 0.8713(5) 0.03303(18) 0.0827(15) Uani 1 1 d . . .
H42A H 0.0226 0.8591 0.0190 0.099 Uiso 1 1 calc R . .
C43 C 0.1061(3) 0.9748(5) 0.06533(18) 0.0808(15) Uani 1 1 d . . .
H43A H 0.0666 1.0312 0.0738 0.097 Uiso 1 1 calc R . .
C44 C 0.1912(3) 0.9960(4) 0.08537(14) 0.0670(12) Uani 1 1 d . . .
H44A H 0.2084 1.0670 0.1071 0.080 Uiso 1 1 calc R . .
C45 C 0.2516(2) 0.9122(4) 0.07335(13) 0.0491(10) Uani 1 1 d . . .
C46 C 0.3460(2) 0.9255(3) 0.09379(12) 0.0447(9) Uani 1 1 d . . .
H46A H 0.3679 0.9430 0.0660 0.054 Uiso 1 1 calc R . .
C47 C 0.3783(2) 1.0469(3) 0.12693(14) 0.0601(11) Uani 1 1 d . . .
H47A H 0.3456 1.0525 0.1507 0.072 Uiso 1 1 calc R . .
C48 C 0.3658(3) 1.1805(4) 0.09767(17) 0.0994(17) Uani 1 1 d . . .
H48A H 0.3848 1.2572 0.1185 0.149 Uiso 1 1 calc R . .
H48B H 0.3071 1.1917 0.0820 0.149 Uiso 1 1 calc R . .
H48C H 0.3977 1.1760 0.0743 0.149 Uiso 1 1 calc R . .
C49 C 0.4718(3) 1.0330(4) 0.15265(15) 0.0778(13) Uani 1 1 d . . .
H49A H 0.4804 0.9501 0.1712 0.117 Uiso 1 1 calc R . .
H49B H 0.4890 1.1106 0.1733 0.117 Uiso 1 1 calc R . .
H49C H 0.5046 1.0296 0.1296 0.117 Uiso 1 1 calc R . .
C50 C 0.4150(2) 0.5633(4) 0.18058(14) 0.0523(10) Uani 1 1 d . . .
H50A H 0.4213 0.5110 0.1529 0.063 Uiso 1 1 calc R . .
C51 C 0.3856(2) 0.4647(4) 0.21335(15) 0.0816(14) Uani 1 1 d . . .
H51A H 0.4272 0.3940 0.2236 0.122 Uiso 1 1 calc R . .
H51B H 0.3331 0.4237 0.1966 0.122 Uiso 1 1 calc R . .
H51C H 0.3779 0.5138 0.2406 0.122 Uiso 1 1 calc R . .
C52 C 0.5011(2) 0.6207(4) 0.20573(17) 0.0932(16) Uani 1 1 d . . .
H52A H 0.5398 0.5462 0.2163 0.140 Uiso 1 1 calc R . .
H52B H 0.4964 0.6744 0.2327 0.140 Uiso 1 1 calc R . .
H52C H 0.5214 0.6776 0.1841 0.140 Uiso 1 1 calc R . .
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
P1 C1 1.815(3) . ?
P1 C7 1.835(3) . ?
P1 C10 1.867(3) . ?
P1 B1 1.939(5) . ?
P2 C27 1.821(4) . ?
P2 C50 1.831(3) . ?
P2 C33 1.871(3) . ?
P2 B2 1.927(5) . ?
B1 H1A 1.13(3) . ?
B1 H1B 1.19(4) . ?
B1 H1C 0.95(3) . ?
B2 H2A 1.12(4) . ?
B2 H2B 1.10(4) . ?
B2 H2C 1.14(4) . ?
C1 C2 1.393(4) . ?
C1 C6 1.393(4) . ?
C2 C3 1.375(5) . ?
C2 H2D 0.9300 . ?
C3 C4 1.379(5) . ?
C3 H3A 0.9300 . ?
C4 C5 1.368(6) . ?
C4 H4A 0.9300 . ?
C5 C6 1.367(5) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 C8 1.532(4) . ?
C7 C9 1.538(5) . ?
C7 H7A 0.9800 . ?
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 C11 1.520(4) . ?
C10 C23 1.553(4) . ?
C10 H10A 0.9800 . ?
C11 C12 1.391(4) . ?
C11 C16 1.396(4) . ?
C12 C13 1.367(5) . ?
C12 H12A 0.9300 . ?
C13 C14 1.375(5) . ?
C13 H13A 0.9300 . ?
C14 C15 1.383(5) . ?
C14 H14A 0.9300 . ?
C15 C16 1.403(5) . ?
C15 H15A 0.9300 . ?
C16 C17 1.474(5) . ?
C17 C18 1.397(5) . ?
C17 C22 1.405(4) . ?
C18 C19 1.366(6) . ?
C18 H18A 0.9300 . ?
C19 C20 1.358(6) . ?
C19 H19A 0.9300 . ?
C20 C21 1.375(5) . ?
C20 H20A 0.9300 . ?
C21 C22 1.387(4) . ?
C21 H21A 0.9300 . ?
C22 C23 1.517(4) . ?
C23 C24 1.538(4) . ?
C23 H23A 0.9800 . ?
C24 C26 1.521(4) . ?
C24 C25 1.547(4) . ?
C24 H24A 0.9800 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.378(4) . ?
C27 C32 1.398(5) . ?
C28 C29 1.384(5) . ?
C28 H28A 0.9300 . ?
C29 C30 1.374(6) . ?
C29 H29A 0.9300 . ?
C30 C31 1.361(6) . ?
C30 H30A 0.9300 . ?
C31 C32 1.384(5) . ?
C31 H31A 0.9300 . ?
C32 H32A 0.9300 . ?
C33 C34 1.513(4) . ?
C33 C46 1.549(4) . ?
C33 H33A 0.9800 . ?
C34 C35 1.383(4) . ?
C34 C39 1.404(4) . ?
C35 C36 1.377(5) . ?
C35 H35A 0.9300 . ?
C36 C37 1.369(5) . ?
C36 H36A 0.9300 . ?
C37 C38 1.377(5) . ?
C37 H37A 0.9300 . ?
C38 C39 1.388(5) . ?
C38 H38A 0.9300 . ?
C39 C40 1.470(5) . ?
C40 C41 1.395(5) . ?
C40 C45 1.402(5) . ?
C41 C42 1.365(5) . ?
C41 H41A 0.9300 . ?
C42 C43 1.368(6) . ?
C42 H42A 0.9300 . ?
C43 C44 1.382(5) . ?
C43 H43A 0.9300 . ?
C44 C45 1.395(5) . ?
C44 H44A 0.9300 . ?
C45 C46 1.514(5) . ?
C46 C47 1.530(4) . ?
C46 H46A 0.9800 . ?
C47 C49 1.528(5) . ?
C47 C48 1.538(5) . ?
C47 H47A 0.9800 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 C51 1.515(5) . ?
C50 C52 1.519(5) . ?
C50 H50A 0.9800 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
