# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2012


data_global
_journal_name_full               'Dalton Trans.'
_journal_coden_cambridge         0222
#TrackingRef '- Compound 8.cif'

#------------------ AUDIT DETAILS -------------------------------------------#

_audit_creation_date             2011-09-19
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_update_record             ?

#------------------ AUTHOR DETAILS -------------------------------------------#

# Name and address of author for correspondence

_publ_contact_author_name        'Evamarie Hey-Hawkins'
_publ_contact_author_address     
;
Department of Chemistry
University of Anywhere
Sometown
Somewhere, UK
;
_publ_contact_author_email       hey@uni-leipzig.de
_publ_contact_author_fax         00(000)0000000
_publ_contact_author_phone       00(000)0000000

# Insert blank lines between references

_publ_section_references         
;
Blessing, R. H. (1995) Acta Cryst., A51, 33-38.

Blessing, R. H. (1987) Cryst. Rev. 1, 3-58.

Blessing, R. H. (1989) J. Appl. Cryst. 22, 396-397.

Bruker (2007) APEX2 (Version 2.1-4), SAINT (version 7.34A), SADABS
(version 2007/4), BrukerAXS Inc, Madison, Wisconsin, USA.

Cremer, D. & Pople, J.A. (1975). J. Am. Chem. Soc. 97, 1354-1358.

Flack H. D. & Bernardinelli, G. (71999). Acta Cryst. A55, 908-915.

Flack H. D. & Bernardinelli, G. (2000). J. Appl. Cryst. 33, 1143-1148.

Lehman, M. S. and Larsen, F. K. (1974) Acta. Cryst. A30, 580

LePage, Y. (1987). J. Appl. Cryst. 20, 264-269.

North, A. C. T., Phillips, D. C. & Mathews, F. S. (1968) Acta Cryst,
A24, 351-359

Streltsov, V. A. & Zavodnik, V. E. (1989) Sov. Phys. Crystallogr.
34, 824-828

Streltsov, V. A. & Zavodnik, V. E. (1990) Sov. Phys. Crystallogr.
35, 281.

ABSCOR: Higashi, T. (1995). ABSCOR. Rigaku Corporation, Tokyo, Japan.

APEX, APEX2, SMART, SAINT, SAINT-Plus: Bruker (2007). Program name(s).
Bruker AXS Inc., Madison, Wisconsin, USA.
[Older versions (pre-1997) should refer to Siemens Analytical X-ray
Instruments Inc. instead of Bruker AXS.]

CAD-4 Software: Enraf-Nonius (1989). CAD-4 Software (or CAD-4 EXPRESS).
Enraf-Nonius, Delft, The Netherlands.

Cambridge Structural Database: Allen, F. R. (2002). Acta Cryst. B58, 380-388.

CAMERON: Watkin, D. J., Prout, C. K. & Pearce, L. J. (1996). CAMERON.
Chemical Crystallography Laboratory, Oxford, England.

CrysAlis CCD, CrysAlis RED and associated programs: Oxford Diffraction (2006).
Program name(s). Oxford Diffraction Ltd, Abingdon, England.

CRYSTALS: Betteridge, P. W., Carruthers, J. R., Cooper, R. I., Prout, K. &
Watkin, D. J. (2003). J. Appl. Cryst. 36, 1487.

COLLECT: Nonius [or Hooft, R. W. W.] (1998). COLLECT. Nonius BV, Delft,
The Netherlands.

DENZO/SCALEPACK: Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology,
Vol. 276, Macromolecular Crystallography, Part A, edited by C. W. Carter Jr
& R. M. Sweet, pp. 307-326. New York: Academic Press.

DIAMOND: Brandenburg, K. [or Brandenburg, K. & Putz, H., or Brandenburg, K.
& Berndt, M.] (1999). DIAMOND. Crystal Impact GbR, Bonn, Germany.

DIF4 and REDU4: Stoe & Cie (1991). Program name(s). Stoe & Cie, Darmstadt,
Germany.

DIFABS: Walker, N. & Stuart, D. (1983). Acta Cryst., A39, 158 - 166.

DIRAX: Duisenberg, A. J. M. (1992). J. Appl. Cryst. 25, 92-96.

DIRDIF99: Beurskens, P.T., Beurskens, G., de Gelder, R., Garci\'ia-Granda,
S., Gould, R.O., Israel, R. & Smits, J.M.M. (1999) The DIRDIF-99 program
system, Technical Report of the Crystallography Laboratory, University of
Nijmegen, The Netherlands.

enCIFer: Allen, F. H., Johnson, O., Shields, G. P., Smith, B. R. & Towler,
M. (2004). J. Appl. Cryst. 37, 335-338.

EVALCCD: Duisenberg, A. J. M., Kroon-Batenburg, L. M. J. & Schreurs,
A. M. M. (2003). J. Appl. Cryst. 36, 220-229.

JANA2000: Petricek, V. & Dusek, M. (2000). JANA2000. Institute of Physics,
Czech Academy of Sciences, Prague, Czech Republic.

Mercury: Macrae, C. F., Edgington, P. R., McCabe, P., Pidcock, E., Shields,
G. P., Taylor, R., Towler, M. & van de Streek, J. (2006). J. Appl. Cryst.
39, 453-457.

Mogul: Bruno, I. J., Cole, J. C., Kessler, M., Luo, J., Motherwell,
W. D. S., Purkis, L. H., Smith, B. R., Taylor, R., Cooper, R. I., Harris,
S. E. & Orpen, A. G. (2004). J. Chem. Inf. Comput. Sci. 44, 2133-2144.

ORTEPII: Johnson, C. K. (1976). ORTEPII. Report ORNL-5138. Oak Ridge
National Laboratory, Tennessee, USA.

ORTEPIII: Burnett, M. N. & Johnson, C. K. (1996). ORTEPIII.
Report ORNL-6895. Oak Ridge National Laboratory, Tennessee, USA.

ORTEP-3: Farrugia, L. J. (1997). J. Appl. Cryst. 30, 565.

PARST: Nardelli, M. (1995). J. Appl. Cryst. 28, 659.

PLATON: Spek, A. L. (2003). J. Appl. Cryst. 36, 7-13.

PROCESS: Rigaku (1996). PROCESS. Rigaku Corporation, Tokyo, Japan.

PROCESS-AUTO: Rigaku (1998). PROCESS-AUTO. Rigaku Corporation, Tokyo, Japan.

publCIF: Westrip, S. P. (2008). publCIF. In preparation.

SADABS, TWINABS: Bruker (2001). Program name. Bruker AXS Inc., Madison,
Wisconsin, USA. or Sheldrick, G. M. (1996). Program name. University of
G\"ottingen, Germany.

SHELX Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.

SIR92: Altomare, A., Cascarano, G., Giacovazzo, C., Guagliardi, A., Burla,
M. C., Polidori, G. & Camalli, M. (1994). J. Appl. Cryst. 27, 435.

SIR97: Altomare, A., Burla, M. C., Camalli, M., Cascarano, G. L.,
Giacovazzo, C., Guagliardi, A., Moliterni, A. G. G., Polidori, G. &
Spagna, R. (1999). J. Appl. Cryst. 32, 115-119.

SIR2002: Burla, M. C., Camalli, M., Carrozzini, B., Cascarano, G. L.,
Giacovazzo, C., Polidori, G. & Spagna, R. (2003). J. Appl. Cryst. 36, 1103.

SUPERFLIP Palatinus, L. & Chapuis, G. (2007) J. Appl. Cryst. 40, 786-790.

TEXSAN: Molecular Structure Corporation & Rigaku (2000). TEXSAN. MSC,
The Woodlands, Texas, USA, and Rigaku Corporation, Tokyo, Japan.

WinGX: Farrugia, L. J. (1999). J. Appl. Cryst. 32, 837-838.

X-AREA, X-RED, X-RED32, X-SHAPE: Stoe & Cie (2002). Program name(s).
Stoe & Cie GmbH, Darmstadt, Germany.

XCAD4: Harms, K. & Wocadlo, S. (1995). XCAD4. University of Marburg, Germany.

XSCANS: Siemens (1994). XSCANS. Siemens Analytical X-ray Instruments Inc.,
Madison, Wisconsin, USA.

;
_publ_requested_category         FO
loop_
_publ_author_name
E.Hey-Hawkins
T.Grell
R.Frank
M.Hiller

# END of CIF

# Attachment '- Compound 10.cif'

#\#CIF_1.1

# CIF produced by WinGX routine CIF_UPDATE
# Created on 2011-06-16 at 18:14:31
# Using CIFtbx version 2.6.2 16 Jun 1998

# Dictionary name : cif_core.dic
# Dictionary vers : 2.4
# Request file : c:\xray\wingx\files\archive.reqdat
# CIF files read : x1277fin x1277

#------------------ SECTION 1. GLOBAL INFORMATION ---------------------------#

data_x1277fin
_database_code_depnum_ccdc_archive 'CCDC 844742'
#TrackingRef '- Compound 10.cif'

_audit_creation_date             2011-06-16T18:14:31-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
# CHEMICAL INFORMATION #
#----------------------------------------------------------------------------#

_chemical_formula_sum            'C7 H15 B9 I N S'
_chemical_formula_weight         369.45

#----------------------------------------------------------------------------#
# UNIT CELL INFORMATION #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'

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'

_cell_length_a                   7.04080(10)
_cell_length_b                   15.0871(2)
_cell_length_c                   14.2086(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.017(2)
_cell_angle_gamma                90
_cell_volume                     1490.66(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    6656
_cell_measurement_theta_min      2.8973
_cell_measurement_theta_max      28.7669

#----------------------------------------------------------------------------#
# CRYSTAL INFORMATION #
#----------------------------------------------------------------------------#

_exptl_crystal_description       'monoclinic prism'
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             712
_exptl_special_details           
;
?
;

#----------------------------------------------------------------------------#
# ABSORPTION CORRECTION #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.262
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.95284
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
# DATA COLLECTION #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 16.356
_diffrn_orient_matrix_ub_11      0.0329465
_diffrn_orient_matrix_ub_12      0.0436652
_diffrn_orient_matrix_ub_13      0.0115774
_diffrn_orient_matrix_ub_21      -0.0952049
_diffrn_orient_matrix_ub_22      0.0161955
_diffrn_orient_matrix_ub_23      -0.0124543
_diffrn_orient_matrix_ub_31      -0.0160159
_diffrn_orient_matrix_ub_32      -0.0063965
_diffrn_orient_matrix_ub_33      0.0475948
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_number            9585
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.9
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_reflns_number_total             3046
_reflns_number_gt                2792
_reflns_threshold_expression     >2\s(I)

#----------------------------------------------------------------------------#
# COMPUTER PROGRAMS USED #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_structure_solution    
;
SIR92
A. Altomare, G. Cascarano, C. Giacovazzo and A. Guagliardi,
J. Appl. Crystallogr. 1993, 26, 343-350.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    
;
ORTEP3 for Windows
L. J. Farrugia, J. Appl. Crystallogr. 1997, 30, 565.
;
_computing_publication_material  
;
WINGX
L.J. Farrugia,
J. Appl. Cryst., 1999, 32, 837-838.
;

#----------------------------------------------------------------------------#
# STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
# REFINEMENT INFORMATION #
#----------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2\s(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0215P)^2^+0.6935P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3046
_refine_ls_number_parameters     192
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0216
_refine_ls_R_factor_gt           0.0186
_refine_ls_wR_factor_ref         0.0466
_refine_ls_wR_factor_gt          0.0454
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.551
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.063

#----------------------------------------------------------------------------#
# ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
C C 0.0033 0.0016 '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'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
I1 I 0.108787(19) -0.134504(9) 0.017571(10) 0.02481(6) Uani 1 1 d . . .
S1 S 0.64451(8) 0.17545(3) 0.22942(3) 0.02034(11) Uani 1 1 d . . .
N1 N 0.6569(3) 0.30387(11) 0.10709(12) 0.0188(4) Uani 1 1 d . . .
C1 C 0.5606(3) 0.22999(12) 0.12376(13) 0.0162(4) Uani 1 1 d . . .
C2 C 0.4050(3) 0.20565(13) 0.05587(14) 0.0198(4) Uani 1 1 d . . .
H2 H 0.3321 0.1544 0.0655 0.024 Uiso 1 1 calc . . .
C3 C 0.3567(3) 0.25584(15) -0.02525(14) 0.0246(5) Uani 1 1 d . . .
H3 H 0.2509 0.2388 -0.0717 0.029 Uiso 1 1 calc . . .
C4 C 0.4623(3) 0.33153(15) -0.03952(15) 0.0254(5) Uani 1 1 d . . .
H4 H 0.4297 0.3664 -0.0954 0.031 Uiso 1 1 calc . . .
C5 C 0.6125(3) 0.35430(14) 0.02806(15) 0.0231(5) Uani 1 1 d . . .
H5 H 0.6863 0.4056 0.0199 0.028 Uiso 1 1 calc . . .
C6 C 0.2750(3) 0.07601(13) 0.24904(14) 0.0180(4) Uani 1 1 d . . .
C7 C 0.1455(3) -0.00104(14) 0.20519(14) 0.0180(4) Uani 1 1 d . . .
B1 B 0.4196(3) -0.07524(16) 0.34028(16) 0.0201(5) Uani 1 1 d . . .
H1A H 0.463 -0.1169 0.4054 0.024 Uiso 1 1 calc . . .
B2 B 0.4485(3) 0.04157(16) 0.34216(16) 0.0197(5) Uani 1 1 d . . .
H2A H 0.506 0.0785 0.4089 0.024 Uiso 1 1 calc . . .
B3 B 0.2155(3) -0.00507(16) 0.32612(16) 0.0209(5) Uani 1 1 d . . .
H3A H 0.119 0.0025 0.3812 0.025 Uiso 1 1 calc . . .
B4 B 0.2167(3) -0.10062(16) 0.25661(16) 0.0187(4) Uani 1 1 d . . .
H4A H 0.1227 -0.1585 0.2672 0.022 Uiso 1 1 calc . . .
B5 B 0.4468(3) -0.11394(15) 0.22261(16) 0.0182(5) Uani 1 1 d . . .
H5A H 0.5039 -0.1814 0.2096 0.022 Uiso 1 1 calc . . .
B6 B 0.5930(3) -0.02319(15) 0.27859(16) 0.0179(5) Uani 1 1 d . . .
H6A H 0.751 -0.0293 0.3048 0.022 Uiso 1 1 calc . . .
B9 B 0.2604(3) -0.06394(15) 0.14111(15) 0.0164(4) Uani 1 1 d . . .
B10 B 0.5108(3) -0.02217(15) 0.15322(16) 0.0171(4) Uani 1 1 d . . .
B11 B 0.4916(3) 0.07357(14) 0.22674(15) 0.0164(4) Uani 1 1 d . . .
H1 H 0.753(4) 0.3225(18) 0.1479(19) 0.035(7) Uiso 1 1 d . . .
H6 H 0.210(4) 0.1264(16) 0.2554(18) 0.027(7) Uiso 1 1 d . . .
H7 H 0.022(3) 0.0100(15) 0.1896(16) 0.022(6) Uiso 1 1 d . . .
H10A H 0.607(4) -0.0333(16) 0.1072(17) 0.031(7) Uiso 1 1 d . . .
H10B H 0.365(4) 0.0009(19) 0.112(2) 0.050(8) Uiso 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
I1 0.02119(8) 0.02944(9) 0.02324(8) -0.00981(5) 0.00180(6) -0.00473(6)
S1 0.0249(3) 0.0179(2) 0.0158(2) 0.00201(19) -0.0043(2) -0.0064(2)
N1 0.0214(9) 0.0175(8) 0.0163(8) -0.0008(7) -0.0007(7) -0.0047(7)
C1 0.0188(10) 0.0148(9) 0.0154(9) -0.0015(7) 0.0041(8) -0.0002(8)
C2 0.0194(10) 0.0189(10) 0.0205(10) 0.0020(8) 0.0011(8) -0.0057(8)
C3 0.0227(11) 0.0293(12) 0.0195(10) 0.0019(8) -0.0038(9) -0.0071(9)
C4 0.0294(12) 0.0259(11) 0.0196(10) 0.0081(9) -0.0004(9) -0.0039(10)
C5 0.0278(12) 0.0195(10) 0.0217(11) 0.0036(8) 0.0028(9) -0.0059(9)
C6 0.0194(10) 0.0168(10) 0.0175(9) -0.0006(8) 0.0016(8) 0.0038(8)
C7 0.0135(10) 0.0213(10) 0.0187(10) -0.0006(8) 0.0010(8) 0.0019(8)
B1 0.0206(11) 0.0225(12) 0.0172(11) 0.0048(9) 0.0029(9) -0.0001(9)
B2 0.0205(11) 0.0224(12) 0.0157(10) 0.0011(9) 0.0011(9) 0.0003(9)
B3 0.0217(12) 0.0241(12) 0.0176(11) 0.0006(9) 0.0053(9) -0.0006(10)
B4 0.0187(11) 0.0206(11) 0.0175(11) 0.0017(9) 0.0051(9) -0.0022(9)
B5 0.0175(11) 0.0163(11) 0.0210(11) 0.0011(9) 0.0039(9) 0.0005(9)
B6 0.0159(11) 0.0196(11) 0.0180(11) 0.0045(9) 0.0016(9) 0.0007(9)
B9 0.0156(10) 0.0181(11) 0.0153(10) -0.0015(8) 0.0011(8) -0.0026(9)
B10 0.0164(11) 0.0190(11) 0.0162(10) -0.0006(9) 0.0033(9) -0.0005(9)
B11 0.0185(11) 0.0156(10) 0.0146(10) 0.0005(8) 0.0010(9) -0.0027(9)

#----------------------------------------------------------------------------#
# MOLECULAR GEOMETRY #
#----------------------------------------------------------------------------#

_geom_special_details            
;
All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell s.u.'s are taken
into account individually in the estimation of s.u.'s in distances, angles
and torsion angles; correlations between s.u.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;
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
I1 B9 2.183(2) . ?
S1 C1 1.733(2) . ?
S1 B11 1.874(2) . ?
N1 C1 1.345(3) . ?
N1 C5 1.352(3) . ?
N1 H1 0.87(3) . ?
C1 C2 1.391(3) . ?
C2 C3 1.376(3) . ?
C2 H2 0.95 . ?
C3 C4 1.395(3) . ?
C3 H3 0.95 . ?
C4 C5 1.356(3) . ?
C4 H4 0.95 . ?
C5 H5 0.95 . ?
C6 C7 1.547(3) . ?
C6 B11 1.606(3) . ?
C6 B2 1.734(3) . ?
C6 B3 1.736(3) . ?
C6 H6 0.90(2) . ?
C7 B9 1.617(3) . ?
C7 B4 1.711(3) . ?
C7 B3 1.713(3) . ?
C7 H7 0.88(2) . ?
B1 B4 1.751(3) . ?
B1 B3 1.770(3) . ?
B1 B2 1.774(3) . ?
B1 B6 1.792(3) . ?
B1 B5 1.809(3) . ?
B1 H1A 1.12 . ?
B2 B6 1.759(3) . ?
B2 B3 1.767(3) . ?
B2 B11 1.781(3) . ?
B2 H2A 1.12 . ?
B3 B4 1.748(3) . ?
B3 H3A 1.12 . ?
B4 B5 1.773(3) . ?
B4 B9 1.803(3) . ?
B4 H4A 1.12 . ?
B5 B9 1.776(3) . ?
B5 B10 1.798(3) . ?
B5 B6 1.819(3) . ?
B5 H5A 1.12 . ?
B6 B11 1.738(3) . ?
B6 B10 1.785(3) . ?
B6 H6A 1.12 . ?
B9 B10 1.854(3) . ?
B9 H10B 1.33(3) . ?
B10 B11 1.800(3) . ?
B10 H10A 1.02(2) . ?
B10 H10B 1.15(3) . ?

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 S1 B11 104.78(10) . . ?
C1 N1 C5 123.72(19) . . ?
C1 N1 H1 120.9(18) . . ?
C5 N1 H1 115.4(18) . . ?
N1 C1 C2 117.44(18) . . ?
N1 C1 S1 115.67(15) . . ?
C2 C1 S1 126.89(15) . . ?
C3 C2 C1 120.00(18) . . ?
C3 C2 H2 120 . . ?
C1 C2 H2 120 . . ?
C2 C3 C4 120.3(2) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 118.60(19) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
N1 C5 C4 119.92(19) . . ?
N1 C5 H5 120 . . ?
C4 C5 H5 120 . . ?
C7 C6 B11 114.92(16) . . ?
C7 C6 B2 112.49(16) . . ?
B11 C6 B2 64.30(13) . . ?
C7 C6 B3 62.58(13) . . ?
B11 C6 B3 116.01(16) . . ?
B2 C6 B3 61.20(13) . . ?
C7 C6 H6 113.4(16) . . ?
B11 C6 H6 123.7(15) . . ?
B2 C6 H6 119.1(16) . . ?
B3 C6 H6 110.7(15) . . ?
C6 C7 B9 110.63(16) . . ?
C6 C7 B4 111.91(16) . . ?
B9 C7 B4 65.55(13) . . ?
C6 C7 B3 64.13(13) . . ?
B9 C7 B3 116.95(17) . . ?
B4 C7 B3 61.41(13) . . ?
C6 C7 H7 117.1(15) . . ?
B9 C7 H7 122.2(15) . . ?
B4 C7 H7 119.2(15) . . ?
B3 C7 H7 112.2(15) . . ?
B4 B1 B3 59.52(13) . . ?
B4 B1 B2 107.88(16) . . ?
B3 B1 B2 59.79(13) . . ?
B4 B1 B6 108.03(15) . . ?
B3 B1 B6 106.58(16) . . ?
B2 B1 B6 59.10(13) . . ?
B4 B1 B5 59.70(13) . . ?
B3 B1 B5 106.84(16) . . ?
B2 B1 B5 107.82(15) . . ?
B6 B1 B5 60.69(12) . . ?
B4 B1 H1A 121.7 . . ?
B3 B1 H1A 122.7 . . ?
B2 B1 H1A 121.9 . . ?
B6 B1 H1A 122.1 . . ?
B5 B1 H1A 121.8 . . ?
C6 B2 B6 99.77(15) . . ?
C6 B2 B3 59.46(13) . . ?
B6 B2 B3 108.22(16) . . ?
C6 B2 B1 102.75(16) . . ?
B6 B2 B1 60.97(13) . . ?
B3 B2 B1 60.01(14) . . ?
C6 B2 B11 54.35(12) . . ?
B6 B2 B11 58.80(12) . . ?
B3 B2 B11 106.13(16) . . ?
B1 B2 B11 106.93(16) . . ?
C6 B2 H2A 128 . . ?
B6 B2 H2A 123.4 . . ?
B3 B2 H2A 120.8 . . ?
B1 B2 H2A 122.2 . . ?
B11 B2 H2A 123.6 . . ?
C7 B3 C6 53.29(12) . . ?
C7 B3 B4 59.24(13) . . ?
C6 B3 B4 101.63(15) . . ?
C7 B3 B2 103.35(15) . . ?
C6 B3 B2 59.34(13) . . ?
B4 B3 B2 108.35(16) . . ?
C7 B3 B1 103.66(15) . . ?
C6 B3 B1 102.79(15) . . ?
B4 B3 B1 59.70(13) . . ?
B2 B3 B1 60.20(13) . . ?
C7 B3 H3A 125.9 . . ?
C6 B3 H3A 127 . . ?
B4 B3 H3A 122.4 . . ?
B2 B3 H3A 121.5 . . ?
B1 B3 H3A 123.5 . . ?
C7 B4 B3 59.35(13) . . ?
C7 B4 B1 104.54(16) . . ?
B3 B4 B1 60.78(14) . . ?
C7 B4 B5 101.67(15) . . ?
B3 B4 B5 109.44(16) . . ?
B1 B4 B5 61.77(13) . . ?
C7 B4 B9 54.72(12) . . ?
B3 B4 B9 106.12(16) . . ?
B1 B4 B9 108.25(15) . . ?
B5 B4 B9 59.56(12) . . ?
C7 B4 H4A 127 . . ?
B3 B4 H4A 120.8 . . ?
B1 B4 H4A 121 . . ?
B5 B4 H4A 122.2 . . ?
B9 B4 H4A 123.4 . . ?
B4 B5 B9 61.08(13) . . ?
B4 B5 B10 112.36(16) . . ?
B9 B5 B10 62.51(13) . . ?
B4 B5 B1 58.53(13) . . ?
B9 B5 B1 106.91(15) . . ?
B10 B5 B1 109.28(16) . . ?
B4 B5 B6 105.91(15) . . ?
B9 B5 B6 105.96(15) . . ?
B10 B5 B6 59.13(12) . . ?
B1 B5 B6 59.19(12) . . ?
B4 B5 H5A 121 . . ?
B9 B5 H5A 121.7 . . ?
B10 B5 H5A 118.8 . . ?
B1 B5 H5A 122.6 . . ?
B6 B5 H5A 124.2 . . ?
B11 B6 B2 61.23(13) . . ?
B11 B6 B10 61.44(12) . . ?
B2 B6 B10 112.61(16) . . ?
B11 B6 B1 108.01(16) . . ?
B2 B6 B1 59.92(13) . . ?
B10 B6 B1 110.65(16) . . ?
B11 B6 B5 106.26(16) . . ?
B2 B6 B5 108.02(16) . . ?
B10 B6 B5 59.83(12) . . ?
B1 B6 B5 60.12(13) . . ?
B11 B6 H6A 122.1 . . ?
B2 B6 H6A 120 . . ?
B10 B6 H6A 118.8 . . ?
B1 B6 H6A 121.2 . . ?
B5 B6 H6A 123.2 . . ?
C7 B9 B5 105.42(16) . . ?
C7 B9 B4 59.73(12) . . ?
B5 B9 B4 59.37(12) . . ?
C7 B9 B10 107.50(15) . . ?
B5 B9 B10 59.31(12) . . ?
B4 B9 B10 108.38(15) . . ?
C7 B9 I1 120.93(14) . . ?
B5 B9 I1 122.35(14) . . ?
B4 B9 I1 116.76(13) . . ?
B10 B9 I1 125.32(13) . . ?
C7 B9 H10B 95.3(12) . . ?
B5 B9 H10B 97.2(13) . . ?
B4 B9 H10B 133.6(13) . . ?
B10 B9 H10B 38.1(13) . . ?
I1 B9 H10B 109.6(12) . . ?
B6 B10 B5 61.04(13) . . ?
B6 B10 B11 57.99(12) . . ?
B5 B10 B11 104.58(15) . . ?
B6 B10 B9 104.16(15) . . ?
B5 B10 B9 58.19(12) . . ?
B11 B10 B9 99.77(15) . . ?
B6 B10 H10A 119.4(14) . . ?
B5 B10 H10A 118.0(14) . . ?
B11 B10 H10A 128.2(14) . . ?
B9 B10 H10A 126.7(14) . . ?
B6 B10 H10B 129.2(14) . . ?
B5 B10 H10B 103.3(14) . . ?
B11 B10 H10B 84.8(14) . . ?
B9 B10 H10B 45.3(14) . . ?
H10A B10 H10B 110.6(19) . . ?
C6 B11 B6 106.00(16) . . ?
C6 B11 B2 61.34(13) . . ?
B6 B11 B2 59.98(12) . . ?
C6 B11 B10 107.04(16) . . ?
B6 B11 B10 60.57(13) . . ?
B2 B11 B10 110.86(15) . . ?
C6 B11 S1 122.53(15) . . ?
B6 B11 S1 118.93(15) . . ?
B2 B11 S1 112.58(14) . . ?
B10 B11 S1 125.09(14) . . ?

# END of CIF


#------------------ SECTION 2. COMPOUND(S) DETAILS -------------------------#

# CIF produced by WinGX routine CIF_UPDATE
# Created on 2011-12-23 at 19:24:41
# Using CIFtbx version 2.6.2 16 Jun 1998

# Dictionary name : cif_core.dic
# Dictionary vers : 2.2
# Request file : c:\xray\wingx\files\archive.dat
# CIF files read : x1255fin x1255

data_x1255fin
_database_code_depnum_ccdc_archive 'CCDC 844743'
#TrackingRef '- Compound 8.cif'

_audit_creation_date             2011-12-23T19:24:41-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
# CHEMICAL INFORMATION #
#----------------------------------------------------------------------------#

_chemical_formula_sum            'C12 H26 B9 I N2 O2 S'
_chemical_formula_weight         486.60
_chemical_absolute_configuration ad

#----------------------------------------------------------------------------#
# UNIT CELL INFORMATION #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   9.7780(4)
_cell_length_b                   12.8059(5)
_cell_length_c                   17.2117(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2155.18(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    3067
_cell_measurement_theta_min      2.846
_cell_measurement_theta_max      28.834

#----------------------------------------------------------------------------#
# CRYSTAL INFORMATION #
#----------------------------------------------------------------------------#

_exptl_crystal_description       'small prism'
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
?
;

#----------------------------------------------------------------------------#
# ABSORPTION CORRECTION #
#----------------------------------------------------------------------------#

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.98423
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
# DATA COLLECTION #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      130.1
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_orient_matrix_ub_11      0.0015793
_diffrn_orient_matrix_ub_12      0.054758
_diffrn_orient_matrix_ub_13      -0.0061601
_diffrn_orient_matrix_ub_21      -0.0617074
_diffrn_orient_matrix_ub_22      0.0053748
_diffrn_orient_matrix_ub_23      0.0212522
_diffrn_orient_matrix_ub_31      0.0380139
_diffrn_orient_matrix_ub_32      0.0064299
_diffrn_orient_matrix_ub_33      0.0347911
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_reflns_av_R_equivalents  0.0903
_diffrn_reflns_av_unetI/netI     0.1075
_diffrn_reflns_number            14674
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.85
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_full        26.36
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_reflns_number_total             4401
_reflns_number_gt                3204
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
# COMPUTER PROGRAMS USED #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_structure_solution    
;
SIR92
A. Altomare, G. Cascarano, C. Giacovazzo and A. Guagliardi,
J. Appl. Crystallogr. 1993, 26, 343-350.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
;
ORTEP3 for Windows
L. J. Farrugia, J. Appl. Crystallogr. 1997, 30, 565.
;
_computing_publication_material  
;
WINGX
L.J. Farrugia,
J. Appl. Cryst., 1999, 32, 837-838.
;

#----------------------------------------------------------------------------#
# REFINEMENT INFORMATION #
#----------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0119P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.06(2)
_refine_ls_number_reflns         4401
_refine_ls_number_parameters     256
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0831
_refine_ls_R_factor_gt           0.0484
_refine_ls_wR_factor_ref         0.0637
_refine_ls_wR_factor_gt          0.0563
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_restrained_S_all      0.970
_refine_ls_shift/su_max          0.253
_refine_ls_shift/su_mean         0.001

#----------------------------------------------------------------------------#
# ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
C C 0.0033 0.0016 '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'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
I1 I -0.14901(4) 0.28399(3) 0.543405(19) 0.02846(10) Uani 1 1 d . . .
S1 S 0.39697(14) 0.27965(14) 0.74493(8) 0.0297(4) Uani 1 1 d . . .
O1 O 0.4279(5) -0.1458(3) 0.5225(2) 0.0425(13) Uani 1 1 d . . .
O2 O 0.6368(6) -0.0962(3) 0.5162(2) 0.0394(12) Uani 1 1 d . . .
N1 N 0.5203(5) -0.0863(4) 0.5399(3) 0.0297(12) Uani 1 1 d . . .
N2 N 0.4825(6) 0.0606(4) 0.9237(3) 0.0239(13) Uani 1 1 d . . .
C1 C 0.4280(6) 0.1704(4) 0.6863(3) 0.0220(15) Uani 1 1 d . . .
C2 C 0.3276(7) 0.0983(4) 0.6655(3) 0.0239(16) Uani 1 1 d . . .
H2 H 0.2362 0.1083 0.6828 0.029 Uiso 1 1 calc R . .
C3 C 0.3591(7) 0.0127(4) 0.6203(3) 0.0236(13) Uani 1 1 d . . .
H3 H 0.2906 -0.0372 0.6079 0.028 Uiso 1 1 calc R . .
C4 C 0.4897(7) 0.0002(5) 0.5935(3) 0.0234(16) Uani 1 1 d . . .
C5 C 0.5909(7) 0.0694(5) 0.6123(3) 0.0286(16) Uani 1 1 d . . .
H5 H 0.6813 0.0594 0.5935 0.034 Uiso 1 1 calc R . .
C6 C 0.5607(6) 0.1537(5) 0.6588(3) 0.0270(15) Uani 1 1 d . . .
H6 H 0.6313 0.2014 0.6724 0.032 Uiso 1 1 calc R . .
C7 C 0.0916(6) 0.2369(4) 0.7720(3) 0.0221(15) Uani 1 1 d D . .
C8 C -0.0431(7) 0.2422(4) 0.7249(3) 0.0219(15) Uani 1 1 d D . .
C9 C 0.5196(7) -0.0116(6) 0.9872(3) 0.057(2) Uani 1 1 d . . .
H9A H 0.5583 0.0282 1.0306 0.085 Uiso 1 1 calc R . .
H9B H 0.5873 -0.062 0.9684 0.085 Uiso 1 1 calc R . .
H9C H 0.4377 -0.0488 1.0048 0.085 Uiso 1 1 calc R . .
C10 C 0.3794(7) 0.1357(5) 0.9522(4) 0.060(2) Uani 1 1 d . . .
H10A H 0.4178 0.1763 0.9952 0.089 Uiso 1 1 calc R . .
H10B H 0.2984 0.0977 0.9702 0.089 Uiso 1 1 calc R . .
H10C H 0.3535 0.183 0.9099 0.089 Uiso 1 1 calc R . .
C11 C 0.6056(7) 0.1187(5) 0.8983(3) 0.0378(19) Uani 1 1 d . . .
H11A H 0.6426 0.1585 0.9422 0.057 Uiso 1 1 calc R . .
H11B H 0.581 0.1667 0.8563 0.057 Uiso 1 1 calc R . .
H11C H 0.6748 0.0693 0.8797 0.057 Uiso 1 1 calc R . .
C12 C 0.4283(9) 0.0014(6) 0.8598(4) 0.074(3) Uani 1 1 d . . .
H12A H 0.4036 0.049 0.8174 0.111 Uiso 1 1 calc R . .
H12B H 0.3468 -0.0368 0.8769 0.111 Uiso 1 1 calc R . .
H12C H 0.4974 -0.0482 0.8415 0.111 Uiso 1 1 calc R . .
B1 B -0.0085(8) 0.4336(6) 0.7905(4) 0.0264(19) Uani 1 1 d . . .
H1A H -0.0421 0.5008 0.8275 0.032 Uiso 1 1 calc R . .
B2 B 0.1234(8) 0.3497(5) 0.8194(4) 0.0251(19) Uani 1 1 d . . .
H2A H 0.1752 0.3591 0.8771 0.03 Uiso 1 1 calc R . .
B3 B -0.0440(7) 0.3007(6) 0.8144(3) 0.0234(17) Uani 1 1 d . . .
H3A H -0.1027 0.2754 0.867 0.028 Uiso 1 1 calc R . .
B4 B -0.1253(8) 0.3586(5) 0.7343(3) 0.0239(18) Uani 1 1 d . . .
H4A H -0.2382 0.3734 0.7353 0.029 Uiso 1 1 calc R . .
B5 B -0.0068(8) 0.4418(6) 0.6858(4) 0.0288(19) Uani 1 1 d . . .
H5A H -0.0435 0.5126 0.6538 0.035 Uiso 1 1 calc R . .
B6 B 0.1491(9) 0.4351(5) 0.7403(3) 0.0232(15) Uani 1 1 d . . .
H6A H 0.2209 0.5028 0.7456 0.028 Uiso 1 1 calc R . .
B9 B -0.0329(7) 0.3158(5) 0.6507(3) 0.0210(17) Uani 1 1 d . . .
B10 B 0.1368(9) 0.3737(5) 0.6495(4) 0.0248(17) Uani 1 1 d . . .
H10 H 0.1963 0.3711 0.5939 0.03 Uiso 1 1 calc R . .
B11 B 0.2106(7) 0.3065(5) 0.7350(4) 0.0236(18) Uani 1 1 d . . .
H7 H 0.105(5) 0.175(3) 0.800(2) 0.012(15) Uiso 1 1 d D . .
H8 H -0.089(4) 0.179(3) 0.720(2) 0.000(14) Uiso 1 1 d D . .
H15 H 0.142(6) 0.295(4) 0.654(2) 0.042(15) Uiso 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
I1 0.0325(2) 0.02958(19) 0.02334(16) -0.0020(2) -0.0020(2) -0.0033(2)
S1 0.0185(9) 0.0309(9) 0.0398(8) -0.0083(10) -0.0012(6) -0.0007(9)
O1 0.034(3) 0.035(3) 0.059(3) -0.015(2) -0.002(2) 0.002(2)
O2 0.025(3) 0.046(3) 0.047(3) -0.006(2) 0.005(3) 0.006(3)
N1 0.024(3) 0.030(3) 0.036(3) 0.004(3) 0.005(3) 0.005(3)
N2 0.024(4) 0.027(3) 0.021(3) 0.000(3) 0.004(2) 0.004(3)
C1 0.012(4) 0.028(4) 0.027(3) 0.008(3) -0.007(3) 0.003(3)
C2 0.019(4) 0.031(4) 0.022(3) 0.004(3) 0.004(3) 0.003(3)
C3 0.018(4) 0.025(3) 0.028(3) -0.001(3) 0.001(3) -0.006(3)
C4 0.030(5) 0.016(4) 0.024(4) 0.003(3) 0.001(3) 0.007(3)
C5 0.019(4) 0.028(4) 0.039(4) 0.008(3) 0.006(3) 0.009(3)
C6 0.011(4) 0.031(4) 0.039(4) 0.005(3) -0.005(3) -0.001(3)
C7 0.024(4) 0.022(4) 0.021(3) 0.006(3) 0.001(3) 0.003(3)
C8 0.022(4) 0.013(4) 0.031(3) 0.002(3) 0.002(3) -0.004(2)
C9 0.044(6) 0.082(6) 0.044(4) 0.038(4) -0.004(4) 0.004(5)
C10 0.040(6) 0.047(4) 0.091(5) -0.002(5) 0.023(6) 0.006(4)
C11 0.025(5) 0.044(5) 0.044(4) 0.005(3) 0.005(3) 0.003(3)
C12 0.109(9) 0.068(6) 0.046(5) -0.007(4) -0.014(5) -0.052(6)
B1 0.033(5) 0.022(4) 0.024(4) -0.004(3) 0.003(3) 0.010(4)
B2 0.027(5) 0.020(4) 0.029(4) 0.001(3) 0.000(3) 0.007(4)
B3 0.024(4) 0.026(5) 0.020(3) 0.001(4) 0.005(3) 0.005(4)
B4 0.023(5) 0.022(4) 0.026(4) -0.006(3) 0.008(3) 0.003(4)
B5 0.030(5) 0.020(4) 0.036(5) 0.004(4) 0.000(4) 0.003(4)
B6 0.025(4) 0.019(4) 0.026(4) -0.003(3) 0.006(4) -0.001(4)
B9 0.019(4) 0.017(4) 0.028(4) 0.006(3) -0.001(3) -0.004(3)
B10 0.030(5) 0.019(4) 0.025(4) -0.003(3) 0.007(4) -0.001(4)
B11 0.021(4) 0.022(5) 0.028(4) 0.003(3) 0.000(3) -0.001(3)

#----------------------------------------------------------------------------#
# MOLECULAR GEOMETRY #
#----------------------------------------------------------------------------#

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
I1 B9 2.206(6) . ?
S1 C1 1.751(6) . ?
S1 B11 1.862(7) . ?
O1 N1 1.219(6) . ?
O2 N1 1.216(6) . ?
N1 C4 1.473(7) . ?
N2 C12 1.438(7) . ?
N2 C9 1.476(6) . ?
N2 C10 1.477(7) . ?
N2 C11 1.481(7) . ?
C1 C2 1.394(8) . ?
C1 C6 1.398(8) . ?
C2 C3 1.379(7) . ?
C2 H2 0.95 . ?
C3 C4 1.368(9) . ?
C3 H3 0.95 . ?
C4 C5 1.367(8) . ?
C5 C6 1.376(8) . ?
C5 H5 0.95 . ?
C6 H6 0.95 . ?
C7 C8 1.548(8) . ?
C7 B11 1.599(8) . ?
C7 B2 1.689(8) . ?
C7 B3 1.720(8) . ?
C7 H7 0.93(3) . ?
C8 B9 1.590(8) . ?
C8 B4 1.701(8) . ?
C8 B3 1.713(8) . ?
C8 H8 0.93(3) . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
B1 B2 1.751(10) . ?
B1 B6 1.767(10) . ?
B1 B4 1.778(10) . ?
B1 B3 1.785(10) . ?
B1 B5 1.805(9) . ?
B1 H1A 1.12 . ?
B2 B3 1.755(10) . ?
B2 B6 1.764(8) . ?
B2 B11 1.773(9) . ?
B2 H2A 1.12 . ?
B3 B4 1.755(9) . ?
B3 H3A 1.12 . ?
B4 B5 1.782(10) . ?
B4 B9 1.785(8) . ?
B4 H4A 1.12 . ?
B5 B9 1.741(9) . ?
B5 B10 1.767(10) . ?
B5 B6 1.793(10) . ?
B5 H5A 1.12 . ?
B6 B10 1.754(8) . ?
B6 B11 1.754(9) . ?
B6 H6A 1.12 . ?
B9 B10 1.817(11) . ?
B10 B11 1.852(9) . ?
B10 H10 1.12 . ?
B10 H15 1.01(5) . ?
B11 H15 1.56(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 S1 B11 105.3(3) . . ?
O2 N1 O1 123.1(6) . . ?
O2 N1 C4 118.6(5) . . ?
O1 N1 C4 118.3(5) . . ?
C12 N2 C9 109.1(5) . . ?
C12 N2 C10 110.2(6) . . ?
C9 N2 C10 109.3(5) . . ?
C12 N2 C11 109.8(5) . . ?
C9 N2 C11 109.5(5) . . ?
C10 N2 C11 109.0(5) . . ?
C2 C1 C6 117.8(5) . . ?
C2 C1 S1 123.7(5) . . ?
C6 C1 S1 118.5(5) . . ?
C3 C2 C1 120.9(6) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C4 C3 C2 119.4(6) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C5 C4 C3 121.4(6) . . ?
C5 C4 N1 119.3(6) . . ?
C3 C4 N1 119.3(6) . . ?
C4 C5 C6 119.4(6) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C5 C6 C1 121.1(6) . . ?
C5 C6 H6 119.5 . . ?
C1 C6 H6 119.5 . . ?
C8 C7 B11 112.7(5) . . ?
C8 C7 B2 111.9(5) . . ?
B11 C7 B2 65.2(4) . . ?
C8 C7 B3 63.0(4) . . ?
B11 C7 B3 117.7(5) . . ?
B2 C7 B3 62.0(4) . . ?
C8 C7 H7 115(3) . . ?
B11 C7 H7 125(3) . . ?
B2 C7 H7 116(3) . . ?
B3 C7 H7 107(3) . . ?
C7 C8 B9 113.1(5) . . ?
C7 C8 B4 113.0(5) . . ?
B9 C8 B4 65.6(4) . . ?
C7 C8 B3 63.4(4) . . ?
B9 C8 B3 117.6(5) . . ?
B4 C8 B3 61.9(4) . . ?
C7 C8 H8 115(3) . . ?
B9 C8 H8 119(3) . . ?
B4 C8 H8 123(3) . . ?
B3 C8 H8 117(3) . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 H12A 109.5 . . ?
N2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
B2 B1 B6 60.2(4) . . ?
B2 B1 B4 107.2(5) . . ?
B6 B1 B4 107.5(5) . . ?
B2 B1 B3 59.5(4) . . ?
B6 B1 B3 107.0(5) . . ?
B4 B1 B3 59.0(4) . . ?
B2 B1 B5 108.2(5) . . ?
B6 B1 B5 60.2(4) . . ?
B4 B1 B5 59.6(4) . . ?
B3 B1 B5 106.7(5) . . ?
B2 B1 H1A 121.7 . . ?
B6 B1 H1A 121.8 . . ?
B4 B1 H1A 122.4 . . ?
B3 B1 H1A 122.9 . . ?
B5 B1 H1A 121.8 . . ?
C7 B2 B1 104.6(5) . . ?
C7 B2 B3 59.9(4) . . ?
B1 B2 B3 61.2(4) . . ?
C7 B2 B6 100.5(4) . . ?
B1 B2 B6 60.3(4) . . ?
B3 B2 B6 108.4(5) . . ?
C7 B2 B11 54.9(3) . . ?
B1 B2 B11 108.2(5) . . ?
B3 B2 B11 107.3(5) . . ?
B6 B2 B11 59.5(4) . . ?
C7 B2 H2A 127.1 . . ?
B1 B2 H2A 121.3 . . ?
B3 B2 H2A 120.2 . . ?
B6 B2 H2A 123.6 . . ?
B11 B2 H2A 122.8 . . ?
C8 B3 C7 53.6(3) . . ?
C8 B3 B4 58.7(3) . . ?
C7 B3 B4 102.5(4) . . ?
C8 B3 B2 101.3(4) . . ?
C7 B3 B2 58.1(3) . . ?
B4 B3 B2 108.1(5) . . ?
C8 B3 B1 102.0(4) . . ?
C7 B3 B1 101.8(5) . . ?
B4 B3 B1 60.3(4) . . ?
B2 B3 B1 59.3(4) . . ?
C8 B3 H3A 127.1 . . ?
C7 B3 H3A 126.9 . . ?
B4 B3 H3A 121.7 . . ?
B2 B3 H3A 122.8 . . ?
B1 B3 H3A 124.2 . . ?
C8 B4 B3 59.4(4) . . ?
C8 B4 B1 102.8(5) . . ?
B3 B4 B1 60.7(4) . . ?
C8 B4 B5 99.9(5) . . ?
B3 B4 B5 109.0(5) . . ?
B1 B4 B5 60.9(4) . . ?
C8 B4 B9 54.2(3) . . ?
B3 B4 B9 105.9(5) . . ?
B1 B4 B9 106.2(5) . . ?
B5 B4 B9 58.4(4) . . ?
C8 B4 H4A 127.9 . . ?
B3 B4 H4A 120.4 . . ?
B1 B4 H4A 122.2 . . ?
B5 B4 H4A 123.1 . . ?
B9 B4 H4A 124.2 . . ?
B9 B5 B10 62.4(4) . . ?
B9 B5 B4 60.9(4) . . ?
B10 B5 B4 112.8(5) . . ?
B9 B5 B6 105.2(5) . . ?
B10 B5 B6 59.0(4) . . ?
B4 B5 B6 106.2(5) . . ?
B9 B5 B1 106.9(5) . . ?
B10 B5 B1 109.4(5) . . ?
B4 B5 B1 59.4(4) . . ?
B6 B5 B1 58.8(4) . . ?
B9 B5 H5A 122.2 . . ?
B10 B5 H5A 118.7 . . ?
B4 B5 H5A 120.4 . . ?
B6 B5 H5A 124.7 . . ?
B1 B5 H5A 122.3 . . ?
B10 B6 B11 63.7(4) . . ?
B10 B6 B2 113.6(5) . . ?
B11 B6 B2 60.5(4) . . ?
B10 B6 B1 111.8(6) . . ?
B11 B6 B1 108.3(5) . . ?
B2 B6 B1 59.5(4) . . ?
B10 B6 B5 59.8(4) . . ?
B11 B6 B5 108.0(5) . . ?
B2 B6 B5 108.2(6) . . ?
B1 B6 B5 60.9(4) . . ?
B10 B6 H6A 117.6 . . ?
B11 B6 H6A 121.1 . . ?
B2 B6 H6A 120.4 . . ?
B1 B6 H6A 121 . . ?
B5 B6 H6A 122.6 . . ?
C8 B9 B5 106.3(5) . . ?
C8 B9 B4 60.2(3) . . ?
B5 B9 B4 60.7(4) . . ?
C8 B9 B10 108.0(5) . . ?
B5 B9 B10 59.5(4) . . ?
B4 B9 B10 110.3(4) . . ?
C8 B9 I1 122.0(4) . . ?
B5 B9 I1 122.5(4) . . ?
B4 B9 I1 118.1(4) . . ?
B10 B9 I1 122.4(4) . . ?
B6 B10 B5 61.2(4) . . ?
B6 B10 B9 103.6(5) . . ?
B5 B10 B9 58.1(4) . . ?
B6 B10 B11 58.2(4) . . ?
B5 B10 B11 104.9(5) . . ?
B9 B10 B11 99.1(4) . . ?
B6 B10 H10 137.6 . . ?
B5 B10 H10 136.8 . . ?
B9 B10 H10 118.2 . . ?
B11 B10 H10 117.6 . . ?
B6 B10 H15 112(2) . . ?
B5 B10 H15 120(3) . . ?
B9 B10 H15 69(3) . . ?
B11 B10 H15 57(3) . . ?
H10 B10 H15 90.7 . . ?
C7 B11 B6 104.7(5) . . ?
C7 B11 B2 59.8(4) . . ?
B6 B11 B2 60.0(4) . . ?
C7 B11 B10 106.9(5) . . ?
B6 B11 B10 58.1(3) . . ?
B2 B11 B10 108.6(5) . . ?
C7 B11 S1 125.0(4) . . ?
B6 B11 S1 120.3(5) . . ?
B2 B11 S1 116.9(4) . . ?
B10 B11 S1 122.7(4) . . ?
C7 B11 H15 89(2) . . ?
B6 B11 H15 89(2) . . ?
B2 B11 H15 124(2) . . ?
B10 B11 H15 33.0(19) . . ?
S1 B11 H15 119(2) . . ?

# Attachment '- Compound 9.cif'

#\#CIF_1.1

# CIF produced by WinGX routine CIF_UPDATE
# Created on 2011-09-19 at 08:48:58
# Using CIFtbx version 2.6.2 16 Jun 1998

# Dictionary name : cif_core.dic
# Dictionary vers : 2.4
# Request file : c:\xray\wingx\files\archive.reqdat
# CIF files read : x1291fin x1291

#------------------ SECTION 1. GLOBAL INFORMATION ---------------------------#

#------------------ SECTION 2. COMPOUND(S) DETAILS -------------------------#

data_x1291fin
_database_code_depnum_ccdc_archive 'CCDC 844744'
#TrackingRef '- Compound 9.cif'

_audit_creation_date             2011-09-19T08:48:58-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
# CHEMICAL INFORMATION #
#----------------------------------------------------------------------------#

_chemical_formula_sum            'C7 H22 B9 I N2 S'
_chemical_formula_weight         390.52
_chemical_absolute_configuration syn

#----------------------------------------------------------------------------#
# UNIT CELL INFORMATION #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   6.9282(2)
_cell_length_b                   10.5139(2)
_cell_length_c                   24.1800(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1761.33(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    6984
_cell_measurement_theta_min      2.9342
_cell_measurement_theta_max      29.1581

#----------------------------------------------------------------------------#
# CRYSTAL INFORMATION #
#----------------------------------------------------------------------------#

_exptl_crystal_description       'thin plates'
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             768
_exptl_special_details           
;
?
;

#----------------------------------------------------------------------------#
# ABSORPTION CORRECTION #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.92
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.91021
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
# DATA COLLECTION #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 16.356
_diffrn_orient_matrix_ub_11      -0.0254427
_diffrn_orient_matrix_ub_12      0.0649325
_diffrn_orient_matrix_ub_13      0.0030332
_diffrn_orient_matrix_ub_21      -0.0852233
_diffrn_orient_matrix_ub_22      -0.0179406
_diffrn_orient_matrix_ub_23      0.0142844
_diffrn_orient_matrix_ub_31      0.0508018
_diffrn_orient_matrix_ub_32      0.0022964
_diffrn_orient_matrix_ub_33      0.0254543
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_number            11805
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.06
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_reflns_number_total             3591
_reflns_number_gt                3323
_reflns_threshold_expression     >2\s(I)

#----------------------------------------------------------------------------#
# COMPUTER PROGRAMS USED #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_structure_solution    
;
SIR92
A. Altomare, G. Cascarano, C. Giacovazzo and A. Guagliardi,
J. Appl. Crystallogr. 1993, 26, 343-350.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    
;
ORTEP3 for Windows
L. J. Farrugia, J. Appl. Crystallogr. 1997, 30, 565.
;
_computing_publication_material  
;
WINGX
L.J. Farrugia,
J. Appl. Cryst., 1999, 32, 837-838.
;

#----------------------------------------------------------------------------#
# STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
# REFINEMENT INFORMATION #
#----------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2\s(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0210P)^2^+1.3216P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3591
_refine_ls_number_parameters     198
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0281
_refine_ls_wR_factor_ref         0.0575
_refine_ls_wR_factor_gt          0.0562
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.46(2)
_refine_diff_density_max         0.725
_refine_diff_density_min         -0.34
_refine_diff_density_rms         0.068

#----------------------------------------------------------------------------#
# ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
C C 0.0033 0.0016 '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'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
I1 I 0.50309(4) 0.129982(17) 0.514353(7) 0.02693(7) Uani 1 1 d . . .
S1 S -0.00335(18) 0.12832(7) 0.73208(3) 0.02540(16) Uani 1 1 d . . .
N1 N 0.1043(5) 0.3734(3) 0.69455(13) 0.0347(7) Uani 1 1 d . . .
N2 N 0.5699(4) 0.5021(3) 0.64140(11) 0.0231(7) Uani 1 1 d . . .
C1 C -0.0462(5) 0.0389(3) 0.61339(14) 0.0211(8) Uani 1 1 d . . .
C2 C 0.0707(5) 0.0329(3) 0.55899(14) 0.0224(8) Uani 1 1 d . . .
C3 C 0.0617(5) 0.2724(4) 0.71027(13) 0.0259(8) Uani 1 1 d . . .
C4 C 0.6022(6) 0.3688(4) 0.66095(17) 0.0361(9) Uani 1 1 d . . .
H4A H 0.6441 0.3159 0.6298 0.054 Uiso 1 1 calc R . .
H4B H 0.4818 0.3348 0.6762 0.054 Uiso 1 1 calc R . .
H4C H 0.7021 0.3685 0.6897 0.054 Uiso 1 1 calc R . .
C5 C 0.4266(6) 0.5009(4) 0.59552(15) 0.0339(9) Uani 1 1 d . . .
H5A H 0.4067 0.5878 0.582 0.051 Uiso 1 1 calc R . .
H5B H 0.3038 0.4665 0.609 0.051 Uiso 1 1 calc R . .
H5C H 0.4748 0.4475 0.5653 0.051 Uiso 1 1 calc R . .
C6 C 0.7566(6) 0.5574(4) 0.62183(15) 0.0316(9) Uani 1 1 d . . .
H6A H 0.7354 0.645 0.6094 0.047 Uiso 1 1 calc R . .
H6B H 0.8066 0.5064 0.5911 0.047 Uiso 1 1 calc R . .
H6C H 0.8502 0.557 0.6522 0.047 Uiso 1 1 calc R . .
C7 C 0.4955(8) 0.5807(3) 0.68827(12) 0.0308(7) Uani 1 1 d . . .
H7A H 0.5871 0.5773 0.7191 0.046 Uiso 1 1 calc R . .
H7B H 0.3703 0.5473 0.7003 0.046 Uiso 1 1 calc R . .
H7C H 0.4802 0.669 0.6761 0.046 Uiso 1 1 calc R . .
B1 B 0.1262(6) -0.1932(4) 0.61073(16) 0.0223(9) Uani 1 1 d . . .
H1X H 0.1227 -0.2997 0.6114 0.027 Uiso 1 1 calc R . .
B2 B -0.0518(6) -0.1018(4) 0.57626(15) 0.0231(10) Uani 1 1 d . . .
H2X H -0.1776 -0.1434 0.5535 0.028 Uiso 1 1 calc R . .
B3 B 0.1848(6) -0.1091(4) 0.55051(16) 0.0225(8) Uani 1 1 d . . .
H3X H 0.2169 -0.1593 0.5107 0.027 Uiso 1 1 calc R . .
B4 B 0.3509(6) -0.1069(4) 0.60619(15) 0.0233(8) Uani 1 1 d . . .
H4X H 0.4945 -0.155 0.6024 0.028 Uiso 1 1 calc R . .
B5 B 0.2064(6) -0.1035(4) 0.66940(15) 0.0202(8) Uani 1 1 d . . .
H5X H 0.2522 -0.1504 0.7089 0.024 Uiso 1 1 calc R . .
B6 B -0.0403(5) -0.1017(3) 0.64966(15) 0.0214(10) Uani 1 1 d . . .
H6X H -0.1577 -0.1459 0.675 0.026 Uiso 1 1 calc R . .
B7 B 0.2987(6) 0.0374(4) 0.57106(16) 0.0218(8) Uani 1 1 d . . .
B8 B 0.3329(6) 0.0347(4) 0.64734(16) 0.0209(8) Uani 1 1 d . . .
H8X H 0.4344 0.1056 0.6661 0.025 Uiso 1 1 calc R . .
B9 B 0.0793(6) 0.0399(4) 0.66798(16) 0.0199(8) Uani 1 1 d . . .
H1 H -0.162(5) 0.081(3) 0.6125(13) 0.014(9) Uiso 1 1 d . . .
H2 H 0.017(6) 0.069(3) 0.5295(12) 0.017(8) Uiso 1 1 d . . .
H3 H 0.264(6) 0.114(5) 0.6183(18) 0.062(15) Uiso 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
I1 0.03076(11) 0.02715(10) 0.02286(10) 0.00637(8) 0.00440(14) -0.00238(18)
S1 0.0311(4) 0.0270(3) 0.0181(3) -0.0028(3) 0.0037(6) 0.0016(8)
N1 0.0382(19) 0.0254(17) 0.0405(18) -0.0014(16) 0.0092(15) -0.0029(16)
N2 0.0279(17) 0.0229(15) 0.0185(14) -0.0016(12) 0.0016(12) 0.0020(12)
C1 0.018(2) 0.0195(15) 0.0259(16) 0.0015(13) -0.0003(14) 0.0022(13)
C2 0.027(2) 0.0242(17) 0.0155(16) 0.0041(14) -0.0031(14) 0.0036(14)
C3 0.021(2) 0.042(2) 0.0148(16) -0.0112(15) 0.0004(13) 0.0043(15)
C4 0.040(2) 0.0214(19) 0.046(2) 0.0080(18) 0.0001(18) 0.0053(19)
C5 0.039(2) 0.039(2) 0.0237(19) -0.0041(16) -0.0070(17) 0.0052(18)
C6 0.028(2) 0.037(2) 0.029(2) 0.0021(17) 0.0050(17) -0.0012(17)
C7 0.0366(19) 0.0329(16) 0.0231(14) -0.0075(13) 0.004(2) 0.002(3)
B1 0.027(2) 0.0175(19) 0.022(2) -0.0004(16) 0.0023(17) -0.0010(16)
B2 0.028(3) 0.0184(18) 0.0229(18) -0.0051(15) -0.0011(15) -0.0019(14)
B3 0.030(2) 0.0172(19) 0.0204(18) -0.0035(16) 0.0030(17) 0.0006(17)
B4 0.029(2) 0.024(2) 0.0171(18) 0.0057(16) 0.0040(16) 0.0009(17)
B5 0.025(2) 0.019(2) 0.0164(17) 0.0049(15) 0.0013(15) 0.0020(16)
B6 0.024(3) 0.0180(17) 0.0219(17) 0.0023(14) 0.0032(15) -0.0014(15)
B7 0.030(2) 0.0185(19) 0.0168(18) 0.0038(15) 0.0030(17) 0.0006(16)
B8 0.024(2) 0.0204(19) 0.0186(18) 0.0040(16) 0.0005(17) -0.0018(16)
B9 0.023(2) 0.0183(18) 0.0179(18) 0.0006(15) 0.0005(16) 0.0021(15)

#----------------------------------------------------------------------------#
# MOLECULAR GEOMETRY #
#----------------------------------------------------------------------------#

_geom_special_details            
;
All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell s.u.'s are taken
into account individually in the estimation of s.u.'s in distances, angles
and torsion angles; correlations between s.u.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;
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
I1 B7 2.198(4) . ?
S1 C3 1.666(4) . ?
S1 B9 1.896(4) . ?
N1 C3 1.166(5) . ?
N2 C5 1.489(5) . ?
N2 C7 1.494(4) . ?
N2 C6 1.495(5) . ?
N2 C4 1.495(5) . ?
C1 C2 1.546(5) . ?
C1 B9 1.581(5) . ?
C1 B6 1.719(5) . ?
C1 B2 1.731(5) . ?
C1 H1 0.92(3) . ?
C2 B7 1.607(6) . ?
C2 B3 1.702(5) . ?
C2 B2 1.703(5) . ?
C2 H2 0.89(3) . ?
C4 H4A 0.98 . ?
C4 H4B 0.98 . ?
C4 H4C 0.98 . ?
C5 H5A 0.98 . ?
C5 H5B 0.98 . ?
C5 H5C 0.98 . ?
C6 H6A 0.98 . ?
C6 H6B 0.98 . ?
C6 H6C 0.98 . ?
C7 H7A 0.98 . ?
C7 H7B 0.98 . ?
C7 H7C 0.98 . ?
B1 B3 1.751(5) . ?
B1 B2 1.772(6) . ?
B1 B6 1.772(5) . ?
B1 B5 1.792(5) . ?
B1 B4 1.805(6) . ?
B1 H1X 1.12 . ?
B2 B3 1.755(5) . ?
B2 B6 1.776(5) . ?
B2 H2X 1.12 . ?
B3 B4 1.772(6) . ?
B3 B7 1.801(6) . ?
B3 H3X 1.12 . ?
B4 B7 1.776(5) . ?
B4 B8 1.795(6) . ?
B4 B5 1.828(5) . ?
B4 H4X 1.12 . ?
B5 B9 1.746(5) . ?
B5 B6 1.774(5) . ?
B5 B8 1.779(5) . ?
B5 H5X 1.12 . ?
B6 B9 1.760(5) . ?
B6 H6X 1.12 . ?
B7 B8 1.860(5) . ?
B7 H3 1.42(5) . ?
B8 B9 1.827(6) . ?
B8 H8X 1.12 . ?
B8 H3 1.19(5) . ?

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
C3 S1 B9 96.05(16) . . ?
C5 N2 C7 109.9(3) . . ?
C5 N2 C6 110.1(3) . . ?
C7 N2 C6 108.9(3) . . ?
C5 N2 C4 109.1(3) . . ?
C7 N2 C4 109.3(3) . . ?
C6 N2 C4 109.5(3) . . ?
C2 C1 B9 115.0(3) . . ?
C2 C1 B6 112.8(3) . . ?
B9 C1 B6 64.3(2) . . ?
C2 C1 B2 62.3(2) . . ?
B9 C1 B2 116.8(3) . . ?
B6 C1 B2 62.0(2) . . ?
C2 C1 H1 117(2) . . ?
B9 C1 H1 120(2) . . ?
B6 C1 H1 117(2) . . ?
B2 C1 H1 112(2) . . ?
C1 C2 B7 111.0(3) . . ?
C1 C2 B3 112.4(3) . . ?
B7 C2 B3 65.8(2) . . ?
C1 C2 B2 64.2(2) . . ?
B7 C2 B2 118.0(3) . . ?
B3 C2 B2 62.0(2) . . ?
C1 C2 H2 116(2) . . ?
B7 C2 H2 123(2) . . ?
B3 C2 H2 118.4(19) . . ?
B2 C2 H2 110(2) . . ?
N1 C3 S1 178.9(4) . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
B3 B1 B2 59.8(2) . . ?
B3 B1 B6 108.6(3) . . ?
B2 B1 B6 60.2(2) . . ?
B3 B1 B5 108.7(3) . . ?
B2 B1 B5 107.6(3) . . ?
B6 B1 B5 59.7(2) . . ?
B3 B1 B4 59.7(2) . . ?
B2 B1 B4 107.4(3) . . ?
B6 B1 B4 108.7(3) . . ?
B5 B1 B4 61.1(2) . . ?
B3 B1 H1X 121.5 . . ?
B2 B1 H1X 122.3 . . ?
B6 B1 H1X 121.3 . . ?
B5 B1 H1X 121.4 . . ?
B4 B1 H1X 121.5 . . ?
C2 B2 C1 53.49(19) . . ?
C2 B2 B3 58.9(2) . . ?
C1 B2 B3 101.6(3) . . ?
C2 B2 B1 102.7(3) . . ?
C1 B2 B1 101.8(3) . . ?
B3 B2 B1 59.5(2) . . ?
C2 B2 B6 102.8(3) . . ?
C1 B2 B6 58.7(2) . . ?
B3 B2 B6 108.2(3) . . ?
B1 B2 B6 59.9(2) . . ?
C2 B2 H2X 126.3 . . ?
C1 B2 H2X 127.3 . . ?
B3 B2 H2X 122.4 . . ?
B1 B2 H2X 124.2 . . ?
B6 B2 H2X 121.8 . . ?
C2 B3 B1 103.6(3) . . ?
C2 B3 B2 59.0(2) . . ?
B1 B3 B2 60.7(2) . . ?
C2 B3 B4 101.5(3) . . ?
B1 B3 B4 61.6(2) . . ?
B2 B3 B4 109.7(3) . . ?
C2 B3 B7 54.5(2) . . ?
B1 B3 B7 107.7(3) . . ?
B2 B3 B7 105.9(3) . . ?
B4 B3 B7 59.6(2) . . ?
C2 B3 H3X 127.5 . . ?
B1 B3 H3X 121.5 . . ?
B2 B3 H3X 120.7 . . ?
B4 B3 H3X 122 . . ?
B7 B3 H3X 123.6 . . ?
B3 B4 B7 61.0(2) . . ?
B3 B4 B8 112.8(3) . . ?
B7 B4 B8 62.8(2) . . ?
B3 B4 B1 58.6(2) . . ?
B7 B4 B1 106.4(3) . . ?
B8 B4 B1 108.9(3) . . ?
B3 B4 B5 106.2(3) . . ?
B7 B4 B5 105.8(3) . . ?
B8 B4 B5 58.8(2) . . ?
B1 B4 B5 59.1(2) . . ?
B3 B4 H4X 120.6 . . ?
B7 B4 H4X 121.9 . . ?
B8 B4 H4X 118.8 . . ?
B1 B4 H4X 122.9 . . ?
B5 B4 H4X 124.3 . . ?
B9 B5 B6 60.0(2) . . ?
B9 B5 B8 62.4(2) . . ?
B6 B5 B8 112.7(3) . . ?
B9 B5 B1 106.4(3) . . ?
B6 B5 B1 59.6(2) . . ?
B8 B5 B1 110.2(3) . . ?
B9 B5 B4 106.1(3) . . ?
B6 B5 B4 107.6(3) . . ?
B8 B5 B4 59.7(2) . . ?
B1 B5 B4 59.8(2) . . ?
B9 B5 H5X 122.7 . . ?
B6 B5 H5X 120.4 . . ?
B8 B5 H5X 118.4 . . ?
B1 B5 H5X 122.1 . . ?
B4 B5 H5X 123.3 . . ?
C1 B6 B9 54.0(2) . . ?
C1 B6 B1 102.2(3) . . ?
B9 B6 B1 106.6(3) . . ?
C1 B6 B5 99.7(2) . . ?
B9 B6 B5 59.2(2) . . ?
B1 B6 B5 60.7(2) . . ?
C1 B6 B2 59.3(2) . . ?
B9 B6 B2 105.8(3) . . ?
B1 B6 B2 59.9(2) . . ?
B5 B6 B2 108.2(3) . . ?
C1 B6 H6X 128.2 . . ?
B9 B6 H6X 123.7 . . ?
B1 B6 H6X 122.6 . . ?
B5 B6 H6X 123.2 . . ?
B2 B6 H6X 120.9 . . ?
C2 B7 B4 105.2(3) . . ?
C2 B7 B3 59.6(2) . . ?
B4 B7 B3 59.4(2) . . ?
C2 B7 B8 107.7(3) . . ?
B4 B7 B8 59.1(2) . . ?
B3 B7 B8 108.5(3) . . ?
C2 B7 I1 122.2(2) . . ?
B4 B7 I1 123.1(3) . . ?
B3 B7 I1 119.3(2) . . ?
B8 B7 I1 122.9(3) . . ?
C2 B7 H3 89.9(18) . . ?
B4 B7 H3 98(2) . . ?
B3 B7 H3 129.3(19) . . ?
B8 B7 H3 39.6(19) . . ?
I1 B7 H3 111(2) . . ?
B5 B8 B4 61.5(2) . . ?
B5 B8 B9 57.9(2) . . ?
B4 B8 B9 104.1(3) . . ?
B5 B8 B7 104.3(3) . . ?
B4 B8 B7 58.1(2) . . ?
B9 B8 B7 98.5(3) . . ?
B5 B8 H8X 137 . . ?
B4 B8 H8X 137.1 . . ?
B9 B8 H8X 118.3 . . ?
B7 B8 H8X 118.1 . . ?
B5 B8 H3 124(2) . . ?
B4 B8 H3 106(2) . . ?
B9 B8 H3 76(2) . . ?
B7 B8 H3 50(2) . . ?
H8X B8 H3 91.4 . . ?
C1 B9 B5 106.8(3) . . ?
C1 B9 B6 61.7(2) . . ?
B5 B9 B6 60.8(2) . . ?
C1 B9 B8 107.5(3) . . ?
B5 B9 B8 59.7(2) . . ?
B6 B9 B8 111.0(3) . . ?
C1 B9 S1 121.3(3) . . ?
B5 B9 S1 124.0(2) . . ?
B6 B9 S1 118.6(3) . . ?
B8 B9 S1 121.9(3) . . ?