# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2013

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_x1518fin

_audit_creation_date             2012-03-27T13:09:11-00:00
_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_name_systematic        
;
 ?
;
_chemical_formula_sum            'C11 H30 B10 O2'
_chemical_formula_weight         302.45

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

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pbca
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   11.6357(9)
_cell_length_b                   9.7575(8)
_cell_length_c                   31.537(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3580.6(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    2816
_cell_measurement_theta_min      2.8425
_cell_measurement_theta_max      31.0967

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

_exptl_crystal_description       platelet
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.03
_exptl_crystal_density_diffrn    1.122
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1296
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.062
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
        (compiled May 16 2011,17:55:39)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.88822
_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      0.0490342
_diffrn_orient_matrix_ub_12      -0.0407567
_diffrn_orient_matrix_ub_13      0.0045328
_diffrn_orient_matrix_ub_21      0.0018465
_diffrn_orient_matrix_ub_22      -0.0217672
_diffrn_orient_matrix_ub_23      -0.0214447
_diffrn_orient_matrix_ub_31      0.0362443
_diffrn_orient_matrix_ub_32      0.0560778
_diffrn_orient_matrix_ub_33      -0.0050118
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_reflns_av_R_equivalents  0.1138
_diffrn_reflns_av_unetI/netI     0.0696
_diffrn_reflns_number            25019
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         3.02
_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             3663
_reflns_number_gt                2317
_reflns_threshold_expression     >2\s(I)

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

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
        (compiled May 16 2011,17:55:39)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
        (compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
        (compiled May 16 2011,17:55:39)
;
_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.
 OH hydrogen atoms are disordered with a ratio of 0.50(2):0.50(2)
;
_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^)+(0.0583P)^2^+0.2822P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3663
_refine_ls_number_parameters     265
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1001
_refine_ls_R_factor_gt           0.0529
_refine_ls_wR_factor_ref         0.1356
_refine_ls_wR_factor_gt          0.1129
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.187
_refine_diff_density_min         -0.191
_refine_diff_density_rms         0.044

#----------------------------------------------------------------------------#
#                   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
O O 0.0106 0.006 '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
O1 O 0.30920(12) -0.01550(15) 0.68627(5) 0.0268(3) Uani 1 1 d D . .
O2 O 0.27591(12) 0.23371(16) 0.65864(5) 0.0309(4) Uani 1 1 d D . .
C1 C 0.42558(16) 0.00819(19) 0.68573(6) 0.0227(4) Uani 1 1 d . . .
C2 C 0.47192(16) 0.14345(18) 0.65619(6) 0.0208(4) Uani 1 1 d . . .
C3 C 0.37929(16) 0.23489(19) 0.63326(6) 0.0224(4) Uani 1 1 d . . .
C4 C 0.34730(17) 0.17733(19) 0.58968(6) 0.0258(5) Uani 1 1 d . . .
H4A H 0.4182 0.167 0.5726 0.031 Uiso 1 1 calc R . .
H4B H 0.3135 0.085 0.5935 0.031 Uiso 1 1 calc R . .
C5 C 0.26235(17) 0.2665(2) 0.56514(6) 0.0287(5) Uani 1 1 d . . .
H5A H 0.1964 0.2883 0.5838 0.034 Uiso 1 1 calc R . .
H5B H 0.3004 0.3539 0.5576 0.034 Uiso 1 1 calc R . .
C6 C 0.21776(19) 0.1995(2) 0.52496(7) 0.0363(5) Uani 1 1 d . . .
H6A H 0.1807 0.1113 0.5323 0.044 Uiso 1 1 calc R . .
H6B H 0.2832 0.1797 0.5059 0.044 Uiso 1 1 calc R . .
C7 C 0.1318(2) 0.2899(2) 0.50197(8) 0.0460(6) Uani 1 1 d . . .
H7A H 0.0658 0.3077 0.5205 0.069 Uiso 1 1 calc R . .
H7B H 0.1055 0.2435 0.4762 0.069 Uiso 1 1 calc R . .
H7C H 0.1684 0.377 0.4944 0.069 Uiso 1 1 calc R . .
C8 C 0.41654(17) 0.38491(18) 0.63117(6) 0.0251(5) Uani 1 1 d . . .
H8A H 0.3477 0.4409 0.6249 0.03 Uiso 1 1 calc R . .
H8B H 0.4439 0.412 0.6597 0.03 Uiso 1 1 calc R . .
C9 C 0.50961(17) 0.42286(19) 0.59918(7) 0.0284(5) Uani 1 1 d . . .
H9A H 0.5819 0.3753 0.6068 0.034 Uiso 1 1 calc R . .
H9B H 0.4862 0.3911 0.5706 0.034 Uiso 1 1 calc R . .
C10 C 0.53091(19) 0.5762(2) 0.59792(7) 0.0325(5) Uani 1 1 d . . .
H10A H 0.5602 0.6067 0.6258 0.039 Uiso 1 1 calc R . .
H10B H 0.4573 0.6241 0.5926 0.039 Uiso 1 1 calc R . .
C11 C 0.6170(2) 0.6153(2) 0.56370(8) 0.0442(6) Uani 1 1 d . . .
H11A H 0.6889 0.5653 0.5683 0.066 Uiso 1 1 calc R . .
H11B H 0.6318 0.7141 0.565 0.066 Uiso 1 1 calc R . .
H11C H 0.5856 0.5919 0.5358 0.066 Uiso 1 1 calc R . .
B1 B 0.52066(19) -0.1228(2) 0.68513(7) 0.0244(5) Uani 1 1 d . . .
B2 B 0.5072(2) -0.0132(2) 0.72988(7) 0.0241(5) Uani 1 1 d . . .
B3 B 0.6452(2) -0.0579(2) 0.71034(8) 0.0259(5) Uani 1 1 d . . .
B4 B 0.6375(2) -0.0634(2) 0.65387(8) 0.0259(5) Uani 1 1 d . . .
B5 B 0.4968(2) -0.0237(2) 0.63886(8) 0.0244(5) Uani 1 1 d . . .
B6 B 0.4739(2) 0.1529(2) 0.71114(7) 0.0234(5) Uani 1 1 d . . .
B7 B 0.6159(2) 0.1128(2) 0.72652(8) 0.0260(5) Uani 1 1 d . . .
B8 B 0.69663(19) 0.0815(2) 0.67990(8) 0.0265(5) Uani 1 1 d . . .
B9 B 0.60395(19) 0.1038(2) 0.63551(8) 0.0250(5) Uani 1 1 d . . .
B10 B 0.59087(19) 0.2113(2) 0.68046(7) 0.0243(5) Uani 1 1 d . . .
H1X H 0.4816(16) -0.2278(19) 0.6853(6) 0.029(5) Uiso 1 1 d . . .
H2X H 0.4653(17) -0.0448(19) 0.7580(6) 0.034(6) Uiso 1 1 d . . .
H3X H 0.7012(15) -0.1276(17) 0.7276(5) 0.018(5) Uiso 1 1 d . . .
H4X H 0.6875(18) -0.1337(19) 0.6351(6) 0.032(6) Uiso 1 1 d . . .
H5X H 0.4448(15) -0.0618(18) 0.6128(6) 0.024(5) Uiso 1 1 d . . .
H6X H 0.4108(14) 0.2163(16) 0.7250(5) 0.013(4) Uiso 1 1 d . . .
H7X H 0.6520(16) 0.1573(19) 0.7548(6) 0.031(5) Uiso 1 1 d . . .
H8X H 0.7872(16) 0.1065(17) 0.6769(5) 0.019(5) Uiso 1 1 d . . .
H9X H 0.6234(16) 0.1439(18) 0.6039(6) 0.028(5) Uiso 1 1 d . . .
H10X H 0.6056(15) 0.3213(18) 0.6775(6) 0.020(5) Uiso 1 1 d . . .
H1O1 H 0.288(4) -0.090(3) 0.6767(14) 0.048(11) Uiso 0.50(3) 1 d PD . .
H1O2 H 0.270(4) 0.154(3) 0.6668(15) 0.046(11) Uiso 0.50(3) 1 d PD . .
H1OF H 0.271(4) 0.057(3) 0.6869(15) 0.048(11) Uiso 0.50(3) 1 d PD . .
H2OF H 0.235(4) 0.297(4) 0.6661(15) 0.046(11) Uiso 0.50(3) 1 d PD . .

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
O1 0.0174(7) 0.0263(9) 0.0365(9) -0.0028(7) 0.0019(6) -0.0040(6)
O2 0.0185(8) 0.0408(10) 0.0333(9) 0.0050(8) 0.0046(6) 0.0035(7)
C1 0.0179(10) 0.0223(10) 0.0279(11) 0.0019(9) 0.0015(8) -0.0024(8)
C2 0.0190(10) 0.0204(10) 0.0229(11) -0.0015(8) 0.0020(8) -0.0010(8)
C3 0.0157(9) 0.0240(10) 0.0277(11) 0.0012(8) 0.0036(8) 0.0021(8)
C4 0.0241(11) 0.0245(10) 0.0288(12) -0.0002(9) 0.0000(9) -0.0010(8)
C5 0.0262(11) 0.0290(11) 0.0309(12) 0.0024(9) -0.0017(9) 0.0005(9)
C6 0.0405(14) 0.0374(12) 0.0308(13) 0.0024(10) -0.0058(11) -0.0037(10)
C7 0.0437(15) 0.0540(15) 0.0404(14) 0.0082(12) -0.0134(12) -0.0043(12)
C8 0.0228(10) 0.0228(10) 0.0298(12) 0.0000(9) 0.0005(9) 0.0028(8)
C9 0.0244(11) 0.0282(11) 0.0327(13) 0.0022(9) 0.0007(9) -0.0005(9)
C10 0.0318(12) 0.0282(11) 0.0375(14) 0.0031(10) -0.0026(10) -0.0043(9)
C11 0.0381(14) 0.0451(14) 0.0496(16) 0.0130(12) -0.0009(12) -0.0128(11)
B1 0.0207(12) 0.0235(12) 0.0290(14) -0.0001(10) 0.0006(10) 0.0022(9)
B2 0.0229(12) 0.0262(12) 0.0230(12) 0.0022(10) 0.0005(10) 0.0009(9)
B3 0.0212(12) 0.0240(12) 0.0326(14) -0.0002(10) -0.0013(11) 0.0026(10)
B4 0.0225(12) 0.0251(12) 0.0301(13) -0.0006(10) 0.0027(11) 0.0040(10)
B5 0.0240(12) 0.0232(12) 0.0260(13) -0.0027(10) 0.0024(10) 0.0011(9)
B6 0.0206(12) 0.0241(12) 0.0256(13) -0.0029(10) -0.0012(10) -0.0003(9)
B7 0.0232(12) 0.0272(12) 0.0275(13) -0.0005(10) -0.0008(10) 0.0001(9)
B8 0.0167(12) 0.0281(13) 0.0347(14) 0.0022(11) 0.0014(10) 0.0025(9)
B9 0.0188(12) 0.0258(12) 0.0304(14) 0.0005(10) 0.0062(10) 0.0014(9)
B10 0.0190(12) 0.0236(12) 0.0303(13) -0.0022(10) 0.0002(10) -0.0020(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
O1 C1 1.374(2) . ?
O1 H1O1 0.83(2) . ?
O1 H1OF 0.83(2) . ?
O2 C3 1.445(2) . ?
O2 H1O2 0.82(2) . ?
O2 H2OF 0.82(2) . ?
C1 B1 1.691(3) . ?
C1 B2 1.698(3) . ?
C1 C2 1.703(3) . ?
C1 B6 1.718(3) . ?
C1 B5 1.723(3) . ?
C2 C3 1.575(3) . ?
C2 B9 1.713(3) . ?
C2 B10 1.715(3) . ?
C2 B6 1.736(3) . ?
C2 B5 1.744(3) . ?
C3 C8 1.528(3) . ?
C3 C4 1.531(3) . ?
C4 C5 1.527(3) . ?
C4 H4A 0.99 . ?
C4 H4B 0.99 . ?
C5 C6 1.517(3) . ?
C5 H5A 0.99 . ?
C5 H5B 0.99 . ?
C6 C7 1.519(3) . ?
C6 H6A 0.99 . ?
C6 H6B 0.99 . ?
C7 H7A 0.98 . ?
C7 H7B 0.98 . ?
C7 H7C 0.98 . ?
C8 C9 1.526(3) . ?
C8 H8A 0.99 . ?
C8 H8B 0.99 . ?
C9 C10 1.517(3) . ?
C9 H9A 0.99 . ?
C9 H9B 0.99 . ?
C10 C11 1.521(3) . ?
C10 H10A 0.99 . ?
C10 H10B 0.99 . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
B1 B3 1.770(3) . ?
B1 B5 1.773(3) . ?
B1 B4 1.776(3) . ?
B1 B2 1.778(3) . ?
B1 H1X 1.120(18) . ?
B2 B7 1.766(3) . ?
B2 B6 1.768(3) . ?
B2 B3 1.774(3) . ?
B2 H2X 1.06(2) . ?
B3 B8 1.769(3) . ?
B3 B7 1.775(3) . ?
B3 B4 1.784(3) . ?
B3 H3X 1.089(18) . ?
B4 B5 1.747(3) . ?
B4 B8 1.774(3) . ?
B4 B9 1.775(3) . ?
B4 H4X 1.08(2) . ?
B5 B9 1.764(3) . ?
B5 H5X 1.086(19) . ?
B6 B10 1.765(3) . ?
B6 B7 1.765(3) . ?
B6 H6X 1.056(17) . ?
B7 B10 1.766(3) . ?
B7 B8 1.772(3) . ?
B7 H7X 1.08(2) . ?
B8 B10 1.766(3) . ?
B8 B9 1.780(3) . ?
B8 H8X 1.086(18) . ?
B9 B10 1.770(3) . ?
B9 H9X 1.09(2) . ?
B10 H10X 1.091(18) . ?

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 O1 H1O1 116(3) . . ?
C1 O1 H1OF 113(3) . . ?
H1O1 O1 H1OF 127(5) . . ?
C3 O2 H1O2 104(3) . . ?
C3 O2 H2OF 130(3) . . ?
H1O2 O2 H2OF 125(5) . . ?
O1 C1 B1 121.19(16) . . ?
O1 C1 B2 121.36(16) . . ?
B1 C1 B2 63.29(13) . . ?
O1 C1 C2 116.70(15) . . ?
B1 C1 C2 111.87(15) . . ?
B2 C1 C2 111.50(15) . . ?
O1 C1 B6 117.07(16) . . ?
B1 C1 B6 114.36(16) . . ?
B2 C1 B6 62.31(13) . . ?
C2 C1 B6 60.97(12) . . ?
O1 C1 B5 117.03(16) . . ?
B1 C1 B5 62.55(13) . . ?
B2 C1 B5 114.33(15) . . ?
C2 C1 B5 61.20(12) . . ?
B6 C1 B5 113.01(15) . . ?
C3 C2 C1 118.26(15) . . ?
C3 C2 B9 124.52(16) . . ?
C1 C2 B9 108.50(14) . . ?
C3 C2 B10 122.58(15) . . ?
C1 C2 B10 108.10(15) . . ?
B9 C2 B10 62.18(13) . . ?
C3 C2 B6 115.94(15) . . ?
C1 C2 B6 59.95(11) . . ?
B9 C2 B6 112.34(16) . . ?
B10 C2 B6 61.51(13) . . ?
C3 C2 B5 119.97(16) . . ?
C1 C2 B5 59.97(11) . . ?
B9 C2 B5 61.36(12) . . ?
B10 C2 B5 111.53(15) . . ?
B6 C2 B5 111.13(15) . . ?
O2 C3 C8 105.53(15) . . ?
O2 C3 C4 106.98(15) . . ?
C8 C3 C4 112.44(16) . . ?
O2 C3 C2 108.10(15) . . ?
C8 C3 C2 111.62(15) . . ?
C4 C3 C2 111.77(15) . . ?
C5 C4 C3 113.79(16) . . ?
C5 C4 H4A 108.8 . . ?
C3 C4 H4A 108.8 . . ?
C5 C4 H4B 108.8 . . ?
C3 C4 H4B 108.8 . . ?
H4A C4 H4B 107.7 . . ?
C6 C5 C4 113.51(17) . . ?
C6 C5 H5A 108.9 . . ?
C4 C5 H5A 108.9 . . ?
C6 C5 H5B 108.9 . . ?
C4 C5 H5B 108.9 . . ?
H5A C5 H5B 107.7 . . ?
C5 C6 C7 111.93(19) . . ?
C5 C6 H6A 109.2 . . ?
C7 C6 H6A 109.2 . . ?
C5 C6 H6B 109.2 . . ?
C7 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C3 117.54(16) . . ?
C9 C8 H8A 107.9 . . ?
C3 C8 H8A 107.9 . . ?
C9 C8 H8B 107.9 . . ?
C3 C8 H8B 107.9 . . ?
H8A C8 H8B 107.2 . . ?
C10 C9 C8 111.88(17) . . ?
C10 C9 H9A 109.2 . . ?
C8 C9 H9A 109.2 . . ?
C10 C9 H9B 109.2 . . ?
C8 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
C9 C10 C11 111.96(18) . . ?
C9 C10 H10A 109.2 . . ?
C11 C10 H10A 109.2 . . ?
C9 C10 H10B 109.2 . . ?
C11 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C1 B1 B3 105.06(16) . . ?
C1 B1 B5 59.62(12) . . ?
B3 B1 B5 107.60(17) . . ?
C1 B1 B4 105.07(16) . . ?
B3 B1 B4 60.41(14) . . ?
B5 B1 B4 58.97(13) . . ?
C1 B1 B2 58.56(12) . . ?
B3 B1 B2 60.00(13) . . ?
B5 B1 B2 108.13(16) . . ?
B4 B1 B2 108.15(17) . . ?
C1 B1 H1X 115.2(10) . . ?
B3 B1 H1X 131.1(10) . . ?
B5 B1 H1X 116.0(10) . . ?
B4 B1 H1X 127.6(10) . . ?
B2 B1 H1X 120.8(10) . . ?
C1 B2 B7 105.41(16) . . ?
C1 B2 B6 59.39(12) . . ?
B7 B2 B6 59.93(13) . . ?
C1 B2 B3 104.56(16) . . ?
B7 B2 B3 60.18(13) . . ?
B6 B2 B3 107.92(16) . . ?
C1 B2 B1 58.15(12) . . ?
B7 B2 B1 107.94(17) . . ?
B6 B2 B1 107.79(16) . . ?
B3 B2 B1 59.76(13) . . ?
C1 B2 H2X 117.8(11) . . ?
B7 B2 H2X 125.6(11) . . ?
B6 B2 H2X 116.5(10) . . ?
B3 B2 H2X 129.5(11) . . ?
B1 B2 H2X 122.1(11) . . ?
B8 B3 B1 107.97(17) . . ?
B8 B3 B2 107.80(16) . . ?
B1 B3 B2 60.24(13) . . ?
B8 B3 B7 59.98(13) . . ?
B1 B3 B7 107.93(16) . . ?
B2 B3 B7 59.70(13) . . ?
B8 B3 B4 59.90(13) . . ?
B1 B3 B4 59.98(13) . . ?
B2 B3 B4 107.99(16) . . ?
B7 B3 B4 107.79(16) . . ?
B8 B3 H3X 123.3(9) . . ?
B1 B3 H3X 119.4(9) . . ?
B2 B3 H3X 121.4(9) . . ?
B7 B3 H3X 123.9(9) . . ?
B4 B3 H3X 120.7(9) . . ?
B5 B4 B8 108.19(16) . . ?
B5 B4 B9 60.12(13) . . ?
B8 B4 B9 60.23(13) . . ?
B5 B4 B1 60.41(13) . . ?
B8 B4 B1 107.47(17) . . ?
B9 B4 B1 108.25(16) . . ?
B5 B4 B3 108.11(16) . . ?
B8 B4 B3 59.64(13) . . ?
B9 B4 B3 108.00(17) . . ?
B1 B4 B3 59.61(13) . . ?
B5 B4 H4X 119.9(11) . . ?
B8 B4 H4X 123.5(11) . . ?
B9 B4 H4X 121.6(10) . . ?
B1 B4 H4X 120.7(11) . . ?
B3 B4 H4X 122.8(11) . . ?
C1 B5 C2 58.83(11) . . ?
C1 B5 B4 104.97(16) . . ?
C2 B5 B4 106.15(16) . . ?
C1 B5 B9 105.31(16) . . ?
C2 B5 B9 58.46(12) . . ?
B4 B5 B9 60.72(13) . . ?
C1 B5 B1 57.83(12) . . ?
C2 B5 B1 106.16(16) . . ?
B4 B5 B1 60.62(13) . . ?
B9 B5 B1 108.88(17) . . ?
C1 B5 H5X 116.3(10) . . ?
C2 B5 H5X 117.7(9) . . ?
B4 B5 H5X 130.6(10) . . ?
B9 B5 H5X 126.1(10) . . ?
B1 B5 H5X 121.5(10) . . ?
C1 B6 C2 59.08(11) . . ?
C1 B6 B10 105.20(16) . . ?
C2 B6 B10 58.66(12) . . ?
C1 B6 B7 104.61(15) . . ?
C2 B6 B7 105.96(16) . . ?
B10 B6 B7 60.04(13) . . ?
C1 B6 B2 58.29(12) . . ?
C2 B6 B2 106.74(15) . . ?
B10 B6 B2 108.08(16) . . ?
B7 B6 B2 59.99(13) . . ?
C1 B6 H6X 116.6(9) . . ?
C2 B6 H6X 115.9(9) . . ?
B10 B6 H6X 125.1(9) . . ?
B7 B6 H6X 131.8(9) . . ?
B2 B6 H6X 123.4(9) . . ?
B6 B7 B10 59.96(13) . . ?
B6 B7 B2 60.07(13) . . ?
B10 B7 B2 108.08(16) . . ?
B6 B7 B8 107.85(17) . . ?
B10 B7 B8 59.90(13) . . ?
B2 B7 B8 108.03(17) . . ?
B6 B7 B3 107.98(16) . . ?
B10 B7 B3 107.82(17) . . ?
B2 B7 B3 60.12(13) . . ?
B8 B7 B3 59.85(13) . . ?
B6 B7 H7X 120.2(10) . . ?
B10 B7 H7X 121.7(10) . . ?
B2 B7 H7X 120.7(10) . . ?
B8 B7 H7X 123.3(11) . . ?
B3 B7 H7X 122.8(10) . . ?
B10 B8 B3 108.07(16) . . ?
B10 B8 B7 59.89(13) . . ?
B3 B8 B7 60.17(13) . . ?
B10 B8 B4 107.81(16) . . ?
B3 B8 B4 60.46(13) . . ?
B7 B8 B4 108.40(16) . . ?
B10 B8 B9 59.88(13) . . ?
B3 B8 B9 108.40(16) . . ?
B7 B8 B9 108.07(15) . . ?
B4 B8 B9 59.91(13) . . ?
B10 B8 H8X 121.0(9) . . ?
B3 B8 H8X 123.3(9) . . ?
B7 B8 H8X 123.3(9) . . ?
B4 B8 H8X 121.0(9) . . ?
B9 B8 H8X 119.4(9) . . ?
C2 B9 B5 60.19(12) . . ?
C2 B9 B10 58.96(12) . . ?
B5 B9 B10 108.02(16) . . ?
C2 B9 B4 106.28(16) . . ?
B5 B9 B4 59.16(13) . . ?
B10 B9 B4 107.61(17) . . ?
C2 B9 B8 105.75(16) . . ?
B5 B9 B8 107.13(16) . . ?
B10 B9 B8 59.66(13) . . ?
B4 B9 B8 59.86(13) . . ?
C2 B9 H9X 116.9(10) . . ?
B5 B9 H9X 116.9(10) . . ?
B10 B9 H9X 122.4(10) . . ?
B4 B9 H9X 125.4(10) . . ?
B8 B9 H9X 129.4(10) . . ?
C2 B10 B6 59.83(12) . . ?
C2 B10 B7 106.84(16) . . ?
B6 B10 B7 60.00(13) . . ?
C2 B10 B8 106.31(16) . . ?
B6 B10 B8 108.13(16) . . ?
B7 B10 B8 60.20(13) . . ?
C2 B10 B9 58.86(12) . . ?
B6 B10 B9 108.30(16) . . ?
B7 B10 B9 108.78(16) . . ?
B8 B10 B9 60.46(13) . . ?
C2 B10 H10X 117.9(10) . . ?
B6 B10 H10X 119.1(9) . . ?
B7 B10 H10X 125.5(10) . . ?
B8 B10 H10X 126.5(10) . . ?
B9 B10 H10X 120.0(10) . . ?

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
O1 H1O1 O2 0.83(2) 1.96(2) 2.7799(19) 174(5) 8_655
O2 H1O2 O1 0.82(2) 1.82(3) 2.6120(19) 161(5) .
O1 H1OF O2 0.83(2) 1.95(4) 2.6120(19) 137(5) .
O2 H2OF O1 0.82(2) 2.00(3) 2.7799(19) 159(5) 8_665

# END of CIF


#------------------------------------------------------------------------------#
#                            END OF DATA BLOCK                                 #
#------------------------------------------------------------------------------#


_database_code_depnum_ccdc_archive 'CCDC 961910'