#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/03/1520349.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_1520349
loop_
_publ_author_name
'Beckett, Michael A.'
'Timmis, James'
'Horton, Peter N.'
'Hursthouse, Michael B.'
_publ_section_title
;
 C6H15B5N2O10
;
_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              1246
_journal_year                    2009
_chemical_formula_sum            'C6 H15 B5 N2 O10'
_chemical_formula_weight         329.25
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                106.587(3)
_cell_angle_beta                 91.279(3)
_cell_angle_gamma                96.031(3)
_cell_formula_units_Z            2
_cell_length_a                   8.1239(5)
_cell_length_b                   9.4947(5)
_cell_length_c                   9.9342(4)
_cell_measurement_reflns_used    3263
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_cell_volume                     729.21(7)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Bruker-Nonius Roper CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_sigmaI/netI    0.0400
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            14787
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.18
_exptl_absorpt_coefficient_mu    0.130
_exptl_absorpt_correction_T_max  0.9896
_exptl_absorpt_correction_T_min  0.9353
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2007/2 (Sheldrick, G.M., 2007)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             340
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.566
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3347
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0549
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0861P)²+0.3607P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1452
_refine_ls_wR_factor_ref         0.1578
_reflns_number_gt                2603
_reflns_number_total             3347
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            eCrystal-1246.cif
_cod_data_source_block           2009src0886
_cod_depositor_comments
;
Citation :
Beckett, Michael A. and Timmis, James and Horton, Peter N. and 
Hursthouse, Michael B. (2009) 
University of Southampton, Crystal Structure Report Archive. 
(doi:10.5258/ecrystals/1246)

More at:
http://ecrystals.chem.soton.ac.uk/1246/
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1520349
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
B1 B 0.1078(2) 0.8180(2) 0.2034(2) 0.0185(4) Uani 1 1 d . . .
B2 B -0.0869(3) 0.5898(2) 0.1867(2) 0.0207(4) Uani 1 1 d . . .
B3 B -0.0964(3) 0.7988(2) 0.3843(2) 0.0228(4) Uani 1 1 d . . .
B4 B 0.4066(3) 0.8568(2) 0.1741(2) 0.0234(4) Uani 1 1 d . . .
B5 B 0.2233(3) 0.9416(2) 0.0314(2) 0.0231(4) Uani 1 1 d . . .
O1 O 0.02855(16) 0.66570(14) 0.13012(13) 0.0211(3) Uani 1 1 d . . .
O2 O -0.14803(17) 0.65260(14) 0.31588(13) 0.0248(3) Uani 1 1 d . . .
O3 O 0.01760(16) 0.88018(14) 0.33086(13) 0.0217(3) Uani 1 1 d . . .
O4 O 0.27882(16) 0.81502(15) 0.24466(13) 0.0230(3) Uani 1 1 d . . .
O5 O 0.37794(17) 0.90764(17) 0.05851(15) 0.0306(4) Uani 1 1 d . . .
O6 O 0.09292(16) 0.90886(14) 0.10634(13) 0.0207(3) Uani 1 1 d . . .
O7 O -0.14928(17) 0.44658(14) 0.12052(14) 0.0254(3) Uani 1 1 d . . .
H7 H -0.1060 0.4177 0.0429 0.038 Uiso 1 1 calc R . .
O8 O -0.16061(18) 0.85619(16) 0.51175(14) 0.0305(4) Uani 1 1 d . . .
H8 H -0.1131 0.9419 0.5497 0.046 Uiso 1 1 calc R . .
O9 O 0.56526(18) 0.85229(19) 0.21700(16) 0.0348(4) Uani 1 1 d . . .
H9 H 0.6307 0.8891 0.1685 0.052 Uiso 1 1 calc R . .
O10 O 0.20571(17) 1.00887(19) -0.07091(16) 0.0334(4) Uani 1 1 d . . .
H10 H 0.1099 1.0346 -0.0713 0.050 Uiso 1 1 calc R . .
C1A C 0.5088(7) 0.7112(6) 0.7053(7) 0.0205(11) Uani 0.768(4) 1 d PD A 1
C2A C 0.3875(6) 0.7852(7) 0.5398(6) 0.0483(16) Uani 0.768(4) 1 d PD A 1
H2A H 0.3731 0.8250 0.4633 0.058 Uiso 0.768(4) 1 calc PR A 1
C3A C 0.2659(7) 0.7351(7) 0.6108(6) 0.0474(16) Uani 0.768(4) 1 d PD A 1
H3A H 0.1498 0.7317 0.5940 0.057 Uiso 0.768(4) 1 calc PR A 1
C4A C 0.6305(4) 0.6734(4) 0.7976(4) 0.0468(9) Uani 0.768(4) 1 d PD A 1
H4A H 0.6298 0.7547 0.8874 0.056 Uiso 0.768(4) 1 calc PR A 1
C5A C 0.5768(6) 0.5374(7) 0.8411(7) 0.0588(14) Uani 0.768(4) 1 d PD A 1
H5A1 H 0.5702 0.4500 0.7589 0.088 Uiso 0.768(4) 1 calc PR A 1
H5A2 H 0.4676 0.5455 0.8808 0.088 Uiso 0.768(4) 1 calc PR A 1
H5A3 H 0.6573 0.5280 0.9120 0.088 Uiso 0.768(4) 1 calc PR A 1
C6A C 0.8020(5) 0.6882(5) 0.7608(5) 0.0611(11) Uani 0.768(4) 1 d PD A 1
H6A1 H 0.8177 0.6092 0.6754 0.092 Uiso 0.768(4) 1 calc PR A 1
H6A2 H 0.8744 0.6808 0.8382 0.092 Uiso 0.768(4) 1 calc PR A 1
H6A3 H 0.8296 0.7845 0.7441 0.092 Uiso 0.768(4) 1 calc PR A 1
N1A N 0.3449(8) 0.6899(12) 0.7128(11) 0.0283(5) Uani 0.768(4) 1 d PD A 1
H1A H 0.2942 0.6523 0.7743 0.034 Uiso 0.768(4) 1 calc PR A 1
N2A N 0.5359(9) 0.7678(11) 0.5986(11) 0.0328(6) Uani 0.768(4) 1 d PD A 1
H2A1 H 0.6342 0.7907 0.5701 0.039 Uiso 0.768(4) 1 calc PR A 1
C1B C 0.491(2) 0.6767(16) 0.6809(18) 0.017(4) Uani 0.232(4) 1 d PD A 2
C2B C 0.391(3) 0.831(2) 0.5781(19) 0.062(8) Uani 0.232(4) 1 d PD A 2
H2B H 0.3828 0.8977 0.5235 0.074 Uiso 0.232(4) 1 calc PR A 2
C3B C 0.271(2) 0.785(2) 0.6526(18) 0.040(5) Uani 0.232(4) 1 d PD A 2
H3B H 0.1620 0.8126 0.6604 0.048 Uiso 0.232(4) 1 calc PR A 2
C4B C 0.5942(12) 0.5741(11) 0.7226(12) 0.0468(9) Uani 0.232(4) 1 d PD A 2
H4B H 0.5259 0.4754 0.6901 0.056 Uiso 0.232(4) 1 calc PR A 2
C5B C 0.6100(17) 0.6073(13) 0.8774(11) 0.032(3) Uani 0.232(4) 1 d PD A 2
H5B1 H 0.6257 0.5167 0.9023 0.048 Uiso 0.232(4) 1 calc PR A 2
H5B2 H 0.5091 0.6457 0.9180 0.048 Uiso 0.232(4) 1 calc PR A 2
H5B3 H 0.7056 0.6815 0.9144 0.048 Uiso 0.232(4) 1 calc PR A 2
C6B C 0.7419(11) 0.5543(9) 0.6466(9) 0.025(2) Uani 0.232(4) 1 d PD A 2
H6B1 H 0.7185 0.4725 0.5599 0.038 Uiso 0.232(4) 1 calc PR A 2
H6B2 H 0.8284 0.5317 0.7049 0.038 Uiso 0.232(4) 1 calc PR A 2
H6B3 H 0.7798 0.6453 0.6229 0.038 Uiso 0.232(4) 1 calc PR A 2
N1B N 0.335(3) 0.689(4) 0.715(4) 0.0283(5) Uani 0.232(4) 1 d PD A 2
H1B H 0.2816 0.6435 0.7695 0.034 Uiso 0.232(4) 1 calc PR A 2
N2B N 0.527(3) 0.762(4) 0.598(4) 0.0328(6) Uani 0.232(4) 1 d PD A 2
H2B1 H 0.6230 0.7726 0.5604 0.039 Uiso 0.232(4) 1 calc PR A 2
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'
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
O4 B1 O6 111.76(14) . .
O4 B1 O3 108.94(14) . .
O6 B1 O3 108.96(15) . .
O4 B1 O1 110.43(15) . .
O6 B1 O1 107.55(14) . .
O3 B1 O1 109.15(14) . .
O1 B2 O7 122.36(16) . .
O1 B2 O2 121.68(16) . .
O7 B2 O2 115.96(16) . .
O3 B3 O8 121.67(17) . .
O3 B3 O2 121.75(16) . .
O8 B3 O2 116.53(17) . .
O4 B4 O9 120.28(18) . .
O4 B4 O5 120.70(18) . .
O9 B4 O5 119.01(17) . .
O10 B5 O6 122.04(18) . .
O10 B5 O5 117.59(17) . .
O6 B5 O5 120.37(18) . .
B2 O1 B1 123.83(14) . .
B3 O2 B2 118.66(15) . .
B3 O3 B1 123.75(14) . .
B4 O4 B1 122.44(15) . .
B5 O5 B4 119.54(16) . .
B5 O6 B1 121.52(15) . .
B2 O7 H7 109.5 . .
B3 O8 H8 109.5 . .
B4 O9 H9 109.5 . .
B5 O10 H10 109.5 . .
N2A C1A N1A 106.6(5) . .
N2A C1A C4A 128.7(5) . .
N1A C1A C4A 124.7(5) . .
C3A C2A N2A 107.3(4) . .
C3A C2A H2A 126.4 . .
N2A C2A H2A 126.4 . .
C2A C3A N1A 105.9(5) . .
C2A C3A H3A 127.1 . .
N1A C3A H3A 127.1 . .
C6A C4A C1A 115.9(4) . .
C6A C4A C5A 115.0(3) . .
C1A C4A C5A 114.8(4) . .
C6A C4A H4A 102.8 . .
C1A C4A H4A 102.8 . .
C5A C4A H4A 102.8 . .
C1A N1A C3A 110.4(5) . .
C1A N1A H1A 124.8 . .
C3A N1A H1A 124.8 . .
C1A N2A C2A 109.8(5) . .
C1A N2A H2A1 125.1 . .
C2A N2A H2A1 125.1 . .
N1B C1B N2B 107.4(14) . .
N1B C1B C4B 123.5(16) . .
N2B C1B C4B 128.9(17) . .
C3B C2B N2B 105.9(15) . .
C3B C2B H2B 127.1 . .
N2B C2B H2B 127.1 . .
C2B C3B N1B 107.6(14) . .
C2B C3B H3B 126.2 . .
N1B C3B H3B 126.2 . .
C6B C4B C5B 117.9(9) . .
C6B C4B C1B 112.9(11) . .
C5B C4B C1B 110.9(10) . .
C6B C4B H4B 104.5 . .
C5B C4B H4B 104.5 . .
C1B C4B H4B 104.5 . .
C4B C5B H5B1 109.5 . .
C4B C5B H5B2 109.5 . .
H5B1 C5B H5B2 109.5 . .
C4B C5B H5B3 109.5 . .
H5B1 C5B H5B3 109.5 . .
H5B2 C5B H5B3 109.5 . .
C4B C6B H6B1 109.5 . .
C4B C6B H6B2 109.5 . .
H6B1 C6B H6B2 109.5 . .
C4B C6B H6B3 109.5 . .
H6B1 C6B H6B3 109.5 . .
H6B2 C6B H6B3 109.5 . .
C1B N1B C3B 109.3(15) . .
C1B N1B H1B 125.3 . .
C3B N1B H1B 125.3 . .
C1B N2B C2B 109.8(15) . .
C1B N2B H2B1 125.1 . .
C2B N2B H2B1 125.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
B1 O4 1.445(2) .
B1 O6 1.476(2) .
B1 O3 1.481(2) .
B1 O1 1.489(2) .
B2 O1 1.352(2) .
B2 O7 1.366(2) .
B2 O2 1.379(2) .
B3 O3 1.358(2) .
B3 O8 1.366(2) .
B3 O2 1.375(2) .
B4 O4 1.354(2) .
B4 O9 1.357(3) .
B4 O5 1.390(3) .
B5 O10 1.358(3) .
B5 O6 1.368(2) .
B5 O5 1.369(3) .
O7 H7 0.8400 .
O8 H8 0.8400 .
O9 H9 0.8400 .
O10 H10 0.8400 .
C1A N2A 1.330(6) .
C1A N1A 1.333(6) .
C1A C4A 1.473(5) .
C2A C3A 1.350(6) .
C2A N2A 1.374(7) .
C2A H2A 0.9500 .
C3A N1A 1.378(6) .
C3A H3A 0.9500 .
C4A C6A 1.451(5) .
C4A C5A 1.500(5) .
C4A H4A 1.0000 .
C5A H5A1 0.9800 .
C5A H5A2 0.9800 .
C5A H5A3 0.9800 .
C6A H6A1 0.9800 .
C6A H6A2 0.9800 .
C6A H6A3 0.9800 .
N1A H1A 0.8800 .
N2A H2A1 0.8800 .
C1B N1B 1.326(15) .
C1B N2B 1.329(15) .
C1B C4B 1.486(13) .
C2B C3B 1.346(16) .
C2B N2B 1.382(16) .
C2B H2B 0.9500 .
C3B N1B 1.373(16) .
C3B H3B 0.9500 .
C4B C6B 1.433(12) .
C4B C5B 1.479(13) .
C4B H4B 1.0000 .
C5B H5B1 0.9800 .
C5B H5B2 0.9800 .
C5B H5B3 0.9800 .
C6B H6B1 0.9800 .
C6B H6B2 0.9800 .
C6B H6B3 0.9800 .
N1B H1B 0.8800 .
N2B H2B1 0.8800 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O7 H7 O1 0.84 1.83 2.6667(17) 173.1 2_565
O8 H8 O3 0.84 1.84 2.6708(18) 167.4 2_576
O9 H9 O10 0.84 1.99 2.829(2) 174.4 2_675
O10 H10 O6 0.84 1.84 2.6715(19) 169.2 2_575
N1A H1A O7 0.88 1.93 2.803(7) 168.6 2_566
N2A H2A1 O8 0.88 1.88 2.757(7) 175.1 1_655
N1B H1B O7 0.88 1.86 2.74(2) 174.4 2_566
N2B H2B1 O8 0.88 1.98 2.83(2) 163.4 1_655
