# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cpd3a_zheng4cult
_database_code_depnum_ccdc_archive 'CCDC 1432244'
_audit_update_record             
;
2015-10-20 deposited with the CCDC.
2016-08-02 downloaded from the CCDC.
;
_audit_creation_date             2015-09-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C13 H22 B10 O2'
_chemical_formula_sum            'C13 H22 B10 O2'
_chemical_formula_weight         318.41
_chemical_melting_point          ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   7.0022(6)
_cell_length_b                   11.1149(10)
_cell_length_c                   12.7151(10)
_cell_angle_alpha                72.088(8)
_cell_angle_beta                 85.357(7)
_cell_angle_gamma                77.321(8)
_cell_volume                     918.58(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1484
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      74.9550
_cell_measurement_theta_min      4.7100
_exptl_absorpt_coefficient_mu    0.480
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91011
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless

_exptl_crystal_density_diffrn    1.151
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             332
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_unetI/netI     0.0709
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4905
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         67.48
_diffrn_reflns_theta_min         4.72
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3587
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -64.00   35.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.9453   77.0000   30.0000 99

#__ type_ start__ end____ width___ exp.time_
  2 omega  -68.00   38.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.9453   77.0000  150.0000 106

#__ type_ start__ end____ width___ exp.time_
  3 omega  -72.00   36.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.9453   77.0000  -90.0000 108

#__ type_ start__ end____ width___ exp.time_
  4 omega   37.00   86.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -30.0000   60.0000 49

#__ type_ start__ end____ width___ exp.time_
  5 omega   91.00  178.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   30.0000  120.0000 87

#__ type_ start__ end____ width___ exp.time_
  6 omega  102.00  176.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  125.0000  150.0000 74

#__ type_ start__ end____ width___ exp.time_
  7 omega   97.00  174.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  125.0000  -60.0000 77

#__ type_ start__ end____ width___ exp.time_
  8 omega   85.00  176.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   45.0000 -150.0000 91

#__ type_ start__ end____ width___ exp.time_
  9 omega   57.00   90.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -30.0000  -90.0000 33

#__ type_ start__ end____ width___ exp.time_
 10 omega   36.00  122.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703 -125.0000    0.0000 86

#__ type_ start__ end____ width___ exp.time_
 11 omega   65.00  141.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -61.0000  150.0000 76

#__ type_ start__ end____ width___ exp.time_
 12 omega   37.00  105.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -94.0000   90.0000 68
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0259795000
_diffrn_orient_matrix_UB_12      0.0435729000
_diffrn_orient_matrix_UB_13      -0.1266743000
_diffrn_orient_matrix_UB_21      -0.0650334000
_diffrn_orient_matrix_UB_22      0.1421931000
_diffrn_orient_matrix_UB_23      -0.0014281000
_diffrn_orient_matrix_UB_31      0.2143848000
_diffrn_orient_matrix_UB_32      0.0057298000
_diffrn_orient_matrix_UB_33      0.0129774000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           0.80
_diffrn_source_power             0.040
_diffrn_source_target            Cu
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_source_voltage           50
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                2304
_reflns_number_total             3235
_reflns_odcompleteness_completeness 98.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.227
_refine_diff_density_min         -0.210
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3235
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0481
_refine_ls_restrained_S_all      1.000
_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)+(0.0340P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0989
_refine_ls_wR_factor_ref         0.1091
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4A), C12(H12A), C13(H13), C14(H14), C15(H15), C16(H16)
2.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C)
2.d Boron cage BH refined with riding coordinates:
 B3(H3), B4(H4), B5(H5), B6(H6), B7(H7), B8(H8), B9(H9), B10(H10), B11(H11),
 B12(H12), C2(H2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
O1 O 0.3312(2) 0.51277(15) 0.08555(11) 0.0490(4) Uani 1 d . . .
O2 O 0.07289(18) 0.49163(13) 0.20150(10) 0.0352(3) Uani 1 d . . .
B3 B 0.7420(3) 0.2177(2) 0.24390(19) 0.0337(5) Uani 1 d . . .
H3 H 0.8277 0.2834 0.2612 0.040 Uiso 1 calc . . R
B4 B 0.6149(3) 0.1175(2) 0.34935(18) 0.0345(5) Uani 1 d . . .
H4 H 0.6180 0.1160 0.4377 0.041 Uiso 1 calc . . R
B5 B 0.4007(3) 0.1031(2) 0.2922(2) 0.0387(5) Uani 1 d . . .
H5 H 0.2635 0.0920 0.3427 0.046 Uiso 1 calc . . R
B6 B 0.3935(3) 0.1945(2) 0.15100(19) 0.0386(5) Uani 1 d . . .
H6 H 0.2521 0.2452 0.1076 0.046 Uiso 1 calc . . R
B7 B 0.8159(3) 0.1395(2) 0.1407(2) 0.0401(5) Uani 1 d . . .
H7 H 0.9521 0.1531 0.0898 0.048 Uiso 1 calc . . R
B8 B 0.8227(3) 0.0485(2) 0.2818(2) 0.0383(5) Uani 1 d . . .
H8 H 0.9644 0.0002 0.3256 0.046 Uiso 1 calc . . R
B9 B 0.6124(4) -0.0236(2) 0.3115(2) 0.0415(5) Uani 1 d . . .
H9 H 0.6154 -0.1198 0.3747 0.050 Uiso 1 calc . . R
B10 B 0.4750(4) 0.0247(3) 0.1881(2) 0.0463(6) Uani 1 d . . .
H10 H 0.3872 -0.0390 0.1695 0.056 Uiso 1 calc . . R
B11 B 0.6015(4) 0.1251(2) 0.0830(2) 0.0431(5) Uani 1 d . . .
H11 H 0.5970 0.1295 -0.0059 0.052 Uiso 1 calc . . R
B12 B 0.7365(4) -0.0094(2) 0.1822(2) 0.0419(5) Uani 1 d . . .
H12 H 0.8215 -0.0962 0.1599 0.050 Uiso 1 calc . . R
C1 C 0.4882(2) 0.24325(17) 0.24796(14) 0.0279(4) Uani 1 d . . .
C2 C 0.6053(3) 0.25288(18) 0.12865(15) 0.0335(4) Uani 1 d . . .
H2 H 0.6019 0.3492 0.0655 0.040 Uiso 1 calc . . R
C3 C 0.3796(2) 0.36660(17) 0.26851(14) 0.0281(4) Uani 1 d . . .
C4 C 0.3898(2) 0.38877(18) 0.36477(15) 0.0314(4) Uani 1 d . . .
H4A H 0.4634 0.3201 0.4204 0.038 Uiso 1 calc . . R
C5 C 0.2617(3) 0.46474(18) 0.17418(14) 0.0316(4) Uani 1 d . . .
C6 C -0.0471(3) 0.5993(2) 0.12016(16) 0.0496(6) Uani 1 d . . .
H6A H -0.0543 0.5767 0.0513 0.059 Uiso 1 calc . . R
H6B H 0.0107 0.6771 0.1021 0.059 Uiso 1 calc . . R
C7 C -0.2457(3) 0.6246(2) 0.1699(2) 0.0531(6) Uani 1 d . . .
H7A H -0.3294 0.6973 0.1179 0.080 Uiso 1 calc . . GR
H7B H -0.2364 0.6456 0.2385 0.080 Uiso 1 calc . . GR
H7C H -0.3022 0.5475 0.1862 0.080 Uiso 1 calc . . GR
C11 C 0.3015(2) 0.50606(18) 0.39607(15) 0.0297(4) Uani 1 d . . .
C12 C 0.2780(3) 0.62936(19) 0.32156(16) 0.0370(4) Uani 1 d . . .
H12A H 0.3196 0.6401 0.2468 0.044 Uiso 1 calc . . R
C13 C 0.1943(3) 0.7369(2) 0.35528(18) 0.0433(5) Uani 1 d . . .
H13 H 0.1798 0.8208 0.3038 0.052 Uiso 1 calc . . R
C14 C 0.1320(3) 0.7221(2) 0.46391(18) 0.0419(5) Uani 1 d . . .
H14 H 0.0716 0.7957 0.4865 0.050 Uiso 1 calc . . R
C15 C 0.1577(3) 0.6006(2) 0.53918(17) 0.0393(5) Uani 1 d . . .
H15 H 0.1162 0.5904 0.6139 0.047 Uiso 1 calc . . R
C16 C 0.2445(3) 0.49311(19) 0.50560(15) 0.0345(4) Uani 1 d . . .
H16 H 0.2651 0.4097 0.5582 0.041 Uiso 1 calc . . R


_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
O1 C5 1.203(2) . ?
O2 C5 1.332(2) . ?
O2 C6 1.465(2) . ?
B3 B4 1.776(3) . ?
B3 B7 1.772(3) . ?
B3 B8 1.763(3) . ?
B3 C1 1.736(2) . ?
B3 C2 1.711(3) . ?
B4 B5 1.777(3) . ?
B4 B8 1.776(3) . ?
B4 B9 1.780(3) . ?
B4 C1 1.713(3) . ?
B5 B6 1.768(3) . ?
B5 B9 1.781(3) . ?
B5 B10 1.782(3) . ?
B5 C1 1.716(3) . ?
B6 B10 1.769(3) . ?
B6 B11 1.782(3) . ?
B6 C1 1.719(3) . ?
B6 C2 1.716(3) . ?
B7 B8 1.767(3) . ?
B7 B11 1.781(3) . ?
B7 B12 1.774(3) . ?
B7 C2 1.700(3) . ?
B8 B9 1.787(3) . ?
B8 B12 1.783(3) . ?
B9 B10 1.782(4) . ?
B9 B12 1.775(3) . ?
B10 B11 1.772(3) . ?
B10 B12 1.787(3) . ?
B11 B12 1.770(4) . ?
B11 C2 1.697(3) . ?
C1 C2 1.650(2) . ?
C1 C3 1.502(2) . ?
C3 C4 1.331(2) . ?
C3 C5 1.507(2) . ?
C4 C11 1.472(2) . ?
C6 C7 1.486(3) . ?
C11 C12 1.389(3) . ?
C11 C16 1.390(3) . ?
C12 C13 1.387(3) . ?
C13 C14 1.385(3) . ?
C14 C15 1.377(3) . ?
C15 C16 1.390(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
C5 O2 C6 115.07(15) . . ?
B7 B3 B4 107.90(15) . . ?
B8 B3 B4 60.26(12) . . ?
B8 B3 B7 59.98(13) . . ?
C1 B3 B4 58.38(11) . . ?
C1 B3 B7 105.08(15) . . ?
C1 B3 B8 105.14(15) . . ?
C2 B3 B4 103.82(14) . . ?
C2 B3 B7 58.38(12) . . ?
C2 B3 B8 104.16(15) . . ?
C2 B3 C1 57.19(10) . . ?
B3 B4 B5 108.65(15) . . ?
B3 B4 B8 59.51(12) . . ?
B3 B4 B9 108.04(16) . . ?
B5 B4 B9 60.08(13) . . ?
B8 B4 B5 108.50(16) . . ?
B8 B4 B9 60.35(13) . . ?
C1 B4 B3 59.65(11) . . ?
C1 B4 B5 58.86(12) . . ?
C1 B4 B8 105.53(15) . . ?
C1 B4 B9 105.31(15) . . ?
B4 B5 B9 60.04(13) . . ?
B4 B5 B10 108.00(16) . . ?
B6 B5 B4 107.93(15) . . ?
B6 B5 B9 107.80(16) . . ?
B6 B5 B10 59.77(14) . . ?
B9 B5 B10 60.01(14) . . ?
C1 B5 B4 58.70(11) . . ?
C1 B5 B6 59.11(11) . . ?
C1 B5 B9 105.16(15) . . ?
C1 B5 B10 105.27(16) . . ?
B5 B6 B10 60.51(14) . . ?
B5 B6 B11 108.04(17) . . ?
B10 B6 B11 59.87(14) . . ?
C1 B6 B5 58.92(12) . . ?
C1 B6 B10 105.70(16) . . ?
C1 B6 B11 105.00(15) . . ?
C2 B6 B5 104.45(15) . . ?
C2 B6 B10 104.16(16) . . ?
C2 B6 B11 58.01(12) . . ?
C2 B6 C1 57.41(11) . . ?
B3 B7 B11 108.12(15) . . ?
B3 B7 B12 108.23(16) . . ?
B8 B7 B3 59.75(13) . . ?
B8 B7 B11 108.04(16) . . ?
B8 B7 B12 60.46(13) . . ?
B12 B7 B11 59.73(14) . . ?
C2 B7 B3 59.01(12) . . ?
C2 B7 B8 104.46(15) . . ?
C2 B7 B11 58.30(12) . . ?
C2 B7 B12 104.18(16) . . ?
B3 B8 B4 60.24(12) . . ?
B3 B8 B7 60.27(13) . . ?
B3 B8 B9 108.29(16) . . ?
B3 B8 B12 108.26(16) . . ?
B4 B8 B9 59.94(13) . . ?
B4 B8 B12 107.66(16) . . ?
B7 B8 B4 108.11(15) . . ?
B7 B8 B9 107.79(17) . . ?
B7 B8 B12 59.97(13) . . ?
B12 B8 B9 59.64(13) . . ?
B4 B9 B5 59.88(12) . . ?
B4 B9 B8 59.72(12) . . ?
B4 B9 B10 107.90(16) . . ?
B5 B9 B8 107.84(15) . . ?
B5 B9 B10 60.04(14) . . ?
B10 B9 B8 108.22(17) . . ?
B12 B9 B4 107.82(16) . . ?
B12 B9 B5 108.23(17) . . ?
B12 B9 B8 60.05(13) . . ?
B12 B9 B10 60.32(14) . . ?
B5 B10 B12 107.63(16) . . ?
B6 B10 B5 59.72(13) . . ?
B6 B10 B9 107.71(16) . . ?
B6 B10 B11 60.42(14) . . ?
B6 B10 B12 107.97(17) . . ?
B9 B10 B5 59.95(13) . . ?
B9 B10 B12 59.66(14) . . ?
B11 B10 B5 107.85(16) . . ?
B11 B10 B9 107.41(17) . . ?
B11 B10 B12 59.66(14) . . ?
B7 B11 B6 108.22(16) . . ?
B10 B11 B6 59.71(14) . . ?
B10 B11 B7 108.53(17) . . ?
B12 B11 B6 108.15(17) . . ?
B12 B11 B7 59.94(14) . . ?
B12 B11 B10 60.59(14) . . ?
C2 B11 B6 59.03(12) . . ?
C2 B11 B7 58.44(12) . . ?
C2 B11 B10 104.82(16) . . ?
C2 B11 B12 104.45(16) . . ?
B7 B12 B8 59.57(13) . . ?
B7 B12 B9 108.01(17) . . ?
B7 B12 B10 108.19(17) . . ?
B8 B12 B10 108.20(17) . . ?
B9 B12 B8 60.31(13) . . ?
B9 B12 B10 60.03(14) . . ?
B11 B12 B7 60.33(14) . . ?
B11 B12 B8 107.81(16) . . ?
B11 B12 B9 107.78(17) . . ?
B11 B12 B10 59.76(14) . . ?
B4 C1 B3 61.97(12) . . ?
B4 C1 B5 62.44(12) . . ?
B4 C1 B6 113.30(15) . . ?
B5 C1 B3 113.48(15) . . ?
B5 C1 B6 61.96(13) . . ?
B6 C1 B3 113.50(15) . . ?
C2 C1 B3 60.64(12) . . ?
C2 C1 B4 109.38(14) . . ?
C2 C1 B5 109.80(15) . . ?
C2 C1 B6 61.18(11) . . ?
C3 C1 B3 116.81(14) . . ?
C3 C1 B4 122.51(15) . . ?
C3 C1 B5 122.44(15) . . ?
C3 C1 B6 116.97(15) . . ?
C3 C1 C2 118.03(15) . . ?
B3 C2 B6 114.98(15) . . ?
B7 C2 B3 62.61(13) . . ?
B7 C2 B6 115.40(16) . . ?
B11 C2 B3 115.17(16) . . ?
B11 C2 B6 62.96(13) . . ?
B11 C2 B7 63.26(13) . . ?
C1 C2 B3 62.17(11) . . ?
C1 C2 B6 61.41(11) . . ?
C1 C2 B7 112.47(15) . . ?
C1 C2 B11 112.21(15) . . ?
C1 C3 C5 116.72(15) . . ?
C4 C3 C1 121.54(16) . . ?
C4 C3 C5 121.73(16) . . ?
C3 C4 C11 128.28(17) . . ?
O1 C5 O2 124.63(17) . . ?
O1 C5 C3 123.68(16) . . ?
O2 C5 C3 111.69(14) . . ?
O2 C6 C7 107.37(17) . . ?
C12 C11 C4 122.83(17) . . ?
C12 C11 C16 118.61(17) . . ?
C16 C11 C4 118.53(17) . . ?
C13 C12 C11 120.60(18) . . ?
C14 C13 C12 120.1(2) . . ?
C15 C14 C13 119.94(19) . . ?
C14 C15 C16 119.85(19) . . ?
C11 C16 C15 120.84(19) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
B3 B4 B5 B6 -0.1(2) . . . . ?
B3 B4 B5 B9 100.53(17) . . . . ?
B3 B4 B5 B10 63.08(19) . . . . ?
B3 B4 B5 C1 -34.19(14) . . . . ?
B3 B4 B8 B7 -37.99(15) . . . . ?
B3 B4 B8 B9 -138.48(17) . . . . ?
B3 B4 B8 B12 -101.35(17) . . . . ?
B3 B4 B9 B5 -101.58(16) . . . . ?
B3 B4 B9 B8 36.92(15) . . . . ?
B3 B4 B9 B10 -64.1(2) . . . . ?
B3 B4 B9 B12 -0.4(2) . . . . ?
B3 B4 C1 B5 141.90(16) . . . . ?
B3 B4 C1 B6 105.22(16) . . . . ?
B3 B4 C1 C2 39.11(14) . . . . ?
B3 B4 C1 C3 -105.47(18) . . . . ?
B3 B7 B8 B4 37.97(14) . . . . ?
B3 B7 B8 B9 101.32(17) . . . . ?
B3 B7 B8 B12 138.32(17) . . . . ?
B3 B7 B11 B6 -0.1(2) . . . . ?
B3 B7 B11 B10 -63.4(2) . . . . ?
B3 B7 B11 B12 -100.96(18) . . . . ?
B3 B7 B11 C2 32.98(15) . . . . ?
B3 B7 B12 B8 -37.21(15) . . . . ?
B3 B7 B12 B9 0.1(2) . . . . ?
B3 B7 B12 B10 63.6(2) . . . . ?
B3 B7 B12 B11 100.77(17) . . . . ?
B3 B7 C2 B6 -106.28(17) . . . . ?
B3 B7 C2 B11 -142.89(16) . . . . ?
B3 B7 C2 C1 -38.43(14) . . . . ?
B3 B8 B9 B4 -37.31(15) . . . . ?
B3 B8 B9 B5 -0.3(2) . . . . ?
B3 B8 B9 B10 63.2(2) . . . . ?
B3 B8 B9 B12 100.89(18) . . . . ?
B3 B8 B12 B7 37.45(15) . . . . ?
B3 B8 B12 B9 -100.93(17) . . . . ?
B3 B8 B12 B10 -63.4(2) . . . . ?
B3 B8 B12 B11 -0.2(2) . . . . ?
B3 C1 C2 B6 146.26(16) . . . . ?
B3 C1 C2 B7 38.61(15) . . . . ?
B3 C1 C2 B11 107.69(17) . . . . ?
B3 C1 C3 C4 -66.7(2) . . . . ?
B3 C1 C3 C5 112.23(18) . . . . ?
B4 B3 B7 B8 -37.93(15) . . . . ?
B4 B3 B7 B11 62.81(19) . . . . ?
B4 B3 B7 B12 -0.4(2) . . . . ?
B4 B3 B7 C2 95.50(15) . . . . ?
B4 B3 B8 B7 137.65(16) . . . . ?
B4 B3 B8 B9 37.18(15) . . . . ?
B4 B3 B8 B12 100.33(17) . . . . ?
B4 B3 C1 B5 -36.61(15) . . . . ?
B4 B3 C1 B6 -104.90(17) . . . . ?
B4 B3 C1 C2 -136.95(15) . . . . ?
B4 B3 C1 C3 114.40(17) . . . . ?
B4 B3 C2 B6 4.2(2) . . . . ?
B4 B3 C2 B7 -102.73(16) . . . . ?
B4 B3 C2 B11 -66.19(19) . . . . ?
B4 B3 C2 C1 36.77(13) . . . . ?
B4 B5 B6 B10 100.80(18) . . . . ?
B4 B5 B6 B11 63.1(2) . . . . ?
B4 B5 B6 C1 -33.93(14) . . . . ?
B4 B5 B6 C2 2.5(2) . . . . ?
B4 B5 B9 B8 -36.95(15) . . . . ?
B4 B5 B9 B10 -138.11(17) . . . . ?
B4 B5 B9 B12 -100.45(17) . . . . ?
B4 B5 B10 B6 -100.68(17) . . . . ?
B4 B5 B10 B9 37.46(15) . . . . ?
B4 B5 B10 B11 -62.7(2) . . . . ?
B4 B5 B10 B12 0.2(2) . . . . ?
B4 B5 C1 B3 36.43(15) . . . . ?
B4 B5 C1 B6 141.57(16) . . . . ?
B4 B5 C1 C2 102.12(16) . . . . ?
B4 B5 C1 C3 -112.74(19) . . . . ?
B4 B8 B9 B5 37.02(15) . . . . ?
B4 B8 B9 B10 100.51(18) . . . . ?
B4 B8 B9 B12 138.19(17) . . . . ?
B4 B8 B12 B7 101.12(17) . . . . ?
B4 B8 B12 B9 -37.26(15) . . . . ?
B4 B8 B12 B10 0.3(2) . . . . ?
B4 B8 B12 B11 63.5(2) . . . . ?
B4 B9 B10 B5 -37.37(15) . . . . ?
B4 B9 B10 B6 -0.1(2) . . . . ?
B4 B9 B10 B11 63.6(2) . . . . ?
B4 B9 B10 B12 100.72(18) . . . . ?
B4 B9 B12 B7 0.2(2) . . . . ?
B4 B9 B12 B8 37.20(15) . . . . ?
B4 B9 B12 B10 -100.86(18) . . . . ?
B4 B9 B12 B11 -63.6(2) . . . . ?
B4 C1 C2 B3 -39.70(14) . . . . ?
B4 C1 C2 B6 106.56(16) . . . . ?
B4 C1 C2 B7 -1.1(2) . . . . ?
B4 C1 C2 B11 67.99(19) . . . . ?
B4 C1 C3 C4 5.7(3) . . . . ?
B4 C1 C3 C5 -175.36(15) . . . . ?
B5 B4 B8 B3 101.21(16) . . . . ?
B5 B4 B8 B7 63.2(2) . . . . ?
B5 B4 B8 B9 -37.27(15) . . . . ?
B5 B4 B8 B12 -0.1(2) . . . . ?
B5 B4 B9 B8 138.50(17) . . . . ?
B5 B4 B9 B10 37.44(16) . . . . ?
B5 B4 B9 B12 101.15(18) . . . . ?
B5 B4 C1 B3 -141.90(16) . . . . ?
B5 B4 C1 B6 -36.68(15) . . . . ?
B5 B4 C1 C2 -102.79(16) . . . . ?
B5 B4 C1 C3 112.63(19) . . . . ?
B5 B6 B10 B9 -37.33(16) . . . . ?
B5 B6 B10 B11 -137.70(17) . . . . ?
B5 B6 B10 B12 -100.33(18) . . . . ?
B5 B6 B11 B7 -63.2(2) . . . . ?
B5 B6 B11 B10 38.03(15) . . . . ?
B5 B6 B11 B12 0.2(2) . . . . ?
B5 B6 B11 C2 -96.08(16) . . . . ?
B5 B6 C1 B3 105.11(17) . . . . ?
B5 B6 C1 B4 36.86(15) . . . . ?
B5 B6 C1 C2 136.97(16) . . . . ?
B5 B6 C1 C3 -114.26(17) . . . . ?
B5 B6 C2 B3 -4.3(2) . . . . ?
B5 B6 C2 B7 65.8(2) . . . . ?
B5 B6 C2 B11 102.48(18) . . . . ?
B5 B6 C2 C1 -37.12(14) . . . . ?
B5 B9 B10 B6 37.23(16) . . . . ?
B5 B9 B10 B11 100.94(18) . . . . ?
B5 B9 B10 B12 138.09(17) . . . . ?
B5 B9 B12 B7 63.5(2) . . . . ?
B5 B9 B12 B8 100.52(17) . . . . ?
B5 B9 B12 B10 -37.54(16) . . . . ?
B5 B9 B12 B11 -0.3(2) . . . . ?
B5 B10 B11 B6 -37.63(16) . . . . ?
B5 B10 B11 B7 63.1(2) . . . . ?
B5 B10 B11 B12 100.38(18) . . . . ?
B5 B10 B11 C2 1.9(2) . . . . ?
B5 B10 B12 B7 -63.4(2) . . . . ?
B5 B10 B12 B8 -0.3(2) . . . . ?
B5 B10 B12 B9 37.35(16) . . . . ?
B5 B10 B12 B11 -100.76(18) . . . . ?
B5 C1 C2 B3 -106.46(16) . . . . ?
B5 C1 C2 B6 39.80(15) . . . . ?
B5 C1 C2 B7 -67.85(19) . . . . ?
B5 C1 C2 B11 1.2(2) . . . . ?
B5 C1 C3 C4 81.5(2) . . . . ?
B5 C1 C3 C5 -99.5(2) . . . . ?
B6 B5 B9 B4 100.84(16) . . . . ?
B6 B5 B9 B8 63.9(2) . . . . ?
B6 B5 B9 B10 -37.27(15) . . . . ?
B6 B5 B9 B12 0.4(2) . . . . ?
B6 B5 B10 B9 138.14(17) . . . . ?
B6 B5 B10 B11 37.95(16) . . . . ?
B6 B5 B10 B12 100.91(18) . . . . ?
B6 B5 C1 B3 -105.14(16) . . . . ?
B6 B5 C1 B4 -141.57(16) . . . . ?
B6 B5 C1 C2 -39.45(14) . . . . ?
B6 B5 C1 C3 105.68(19) . . . . ?
B6 B10 B11 B7 100.72(17) . . . . ?
B6 B10 B11 B12 138.02(17) . . . . ?
B6 B10 B11 C2 39.56(15) . . . . ?
B6 B10 B12 B7 -0.3(2) . . . . ?
B6 B10 B12 B8 62.7(2) . . . . ?
B6 B10 B12 B9 100.41(18) . . . . ?
B6 B10 B12 B11 -37.70(16) . . . . ?
B6 B11 B12 B7 -100.98(18) . . . . ?
B6 B11 B12 B8 -63.7(2) . . . . ?
B6 B11 B12 B9 0.0(2) . . . . ?
B6 B11 B12 B10 37.43(15) . . . . ?
B6 B11 C2 B3 106.50(17) . . . . ?
B6 B11 C2 B7 142.79(17) . . . . ?
B6 B11 C2 C1 37.93(15) . . . . ?
B6 C1 C2 B3 -146.26(16) . . . . ?
B6 C1 C2 B7 -107.65(17) . . . . ?
B6 C1 C2 B11 -38.57(16) . . . . ?
B6 C1 C3 C4 153.98(16) . . . . ?
B6 C1 C3 C5 -27.1(2) . . . . ?
B7 B3 B4 B5 -63.14(19) . . . . ?
B7 B3 B4 B8 37.81(15) . . . . ?
B7 B3 B4 B9 0.5(2) . . . . ?
B7 B3 B4 C1 -97.02(16) . . . . ?
B7 B3 B8 B4 -137.65(16) . . . . ?
B7 B3 B8 B9 -100.47(18) . . . . ?
B7 B3 B8 B12 -37.32(15) . . . . ?
B7 B3 C1 B4 102.01(16) . . . . ?
B7 B3 C1 B5 65.39(19) . . . . ?
B7 B3 C1 B6 -2.9(2) . . . . ?
B7 B3 C1 C2 -34.94(14) . . . . ?
B7 B3 C1 C3 -143.59(16) . . . . ?
B7 B3 C2 B6 106.96(17) . . . . ?
B7 B3 C2 B11 36.54(16) . . . . ?
B7 B3 C2 C1 139.50(15) . . . . ?
B7 B8 B9 B4 -101.04(16) . . . . ?
B7 B8 B9 B5 -64.0(2) . . . . ?
B7 B8 B9 B10 -0.5(2) . . . . ?
B7 B8 B9 B12 37.15(15) . . . . ?
B7 B8 B12 B9 -138.38(17) . . . . ?
B7 B8 B12 B10 -100.83(18) . . . . ?
B7 B8 B12 B11 -37.66(16) . . . . ?
B7 B11 B12 B8 37.32(15) . . . . ?
B7 B11 B12 B9 101.01(18) . . . . ?
B7 B11 B12 B10 138.41(17) . . . . ?
B7 B11 C2 B3 -36.30(16) . . . . ?
B7 B11 C2 B6 -142.79(17) . . . . ?
B7 B11 C2 C1 -104.87(16) . . . . ?
B8 B3 B4 B5 -100.95(17) . . . . ?
B8 B3 B4 B9 -37.29(15) . . . . ?
B8 B3 B4 C1 -134.83(16) . . . . ?
B8 B3 B7 B11 100.74(18) . . . . ?
B8 B3 B7 B12 37.52(16) . . . . ?
B8 B3 B7 C2 133.43(16) . . . . ?
B8 B3 C1 B4 39.64(14) . . . . ?
B8 B3 C1 B5 3.0(2) . . . . ?
B8 B3 C1 B6 -65.26(19) . . . . ?
B8 B3 C1 C2 -97.31(16) . . . . ?
B8 B3 C1 C3 154.04(15) . . . . ?
B8 B3 C2 B6 66.53(19) . . . . ?
B8 B3 C2 B7 -40.43(14) . . . . ?
B8 B3 C2 B11 -3.9(2) . . . . ?
B8 B3 C2 C1 99.07(15) . . . . ?
B8 B4 B5 B6 -63.2(2) . . . . ?
B8 B4 B5 B9 37.39(15) . . . . ?
B8 B4 B5 B10 -0.1(2) . . . . ?
B8 B4 B5 C1 -97.34(16) . . . . ?
B8 B4 B9 B5 -138.50(17) . . . . ?
B8 B4 B9 B10 -101.07(18) . . . . ?
B8 B4 B9 B12 -37.35(15) . . . . ?
B8 B4 C1 B3 -39.37(14) . . . . ?
B8 B4 C1 B5 102.53(17) . . . . ?
B8 B4 C1 B6 65.85(19) . . . . ?
B8 B4 C1 C2 -0.26(19) . . . . ?
B8 B4 C1 C3 -144.84(16) . . . . ?
B8 B7 B11 B6 63.1(2) . . . . ?
B8 B7 B11 B10 -0.2(2) . . . . ?
B8 B7 B11 B12 -37.77(15) . . . . ?
B8 B7 B11 C2 96.17(16) . . . . ?
B8 B7 B12 B9 37.35(15) . . . . ?
B8 B7 B12 B10 100.85(18) . . . . ?
B8 B7 B12 B11 137.98(17) . . . . ?
B8 B7 C2 B3 40.38(14) . . . . ?
B8 B7 C2 B6 -65.9(2) . . . . ?
B8 B7 C2 B11 -102.51(17) . . . . ?
B8 B7 C2 C1 1.9(2) . . . . ?
B8 B9 B10 B5 -100.52(17) . . . . ?
B8 B9 B10 B6 -63.3(2) . . . . ?
B8 B9 B10 B11 0.4(2) . . . . ?
B8 B9 B10 B12 37.57(15) . . . . ?
B8 B9 B12 B7 -37.03(16) . . . . ?
B8 B9 B12 B10 -138.06(17) . . . . ?
B8 B9 B12 B11 -100.78(18) . . . . ?
B9 B4 B5 B6 -100.63(18) . . . . ?
B9 B4 B5 B10 -37.45(16) . . . . ?
B9 B4 B5 C1 -134.72(17) . . . . ?
B9 B4 B8 B3 138.48(17) . . . . ?
B9 B4 B8 B7 100.49(18) . . . . ?
B9 B4 B8 B12 37.13(15) . . . . ?
B9 B4 C1 B3 -102.22(16) . . . . ?
B9 B4 C1 B5 39.68(15) . . . . ?
B9 B4 C1 B6 3.0(2) . . . . ?
B9 B4 C1 C2 -63.12(18) . . . . ?
B9 B4 C1 C3 152.31(16) . . . . ?
B9 B5 B6 B10 37.38(15) . . . . ?
B9 B5 B6 B11 -0.4(2) . . . . ?
B9 B5 B6 C1 -97.35(16) . . . . ?
B9 B5 B6 C2 -60.93(19) . . . . ?
B9 B5 B10 B6 -138.14(17) . . . . ?
B9 B5 B10 B11 -100.19(18) . . . . ?
B9 B5 B10 B12 -37.22(16) . . . . ?
B9 B5 C1 B3 -3.2(2) . . . . ?
B9 B5 C1 B4 -39.62(15) . . . . ?
B9 B5 C1 B6 101.95(17) . . . . ?
B9 B5 C1 C2 62.50(19) . . . . ?
B9 B5 C1 C3 -152.37(16) . . . . ?
B9 B8 B12 B7 138.38(17) . . . . ?
B9 B8 B12 B10 37.55(16) . . . . ?
B9 B8 B12 B11 100.73(19) . . . . ?
B9 B10 B11 B6 -100.87(18) . . . . ?
B9 B10 B11 B7 -0.1(2) . . . . ?
B9 B10 B11 B12 37.15(16) . . . . ?
B9 B10 B11 C2 -61.3(2) . . . . ?
B9 B10 B12 B7 -100.73(18) . . . . ?
B9 B10 B12 B8 -37.68(16) . . . . ?
B9 B10 B12 B11 -138.11(17) . . . . ?
B10 B5 B6 B11 -37.75(15) . . . . ?
B10 B5 B6 C1 -134.73(16) . . . . ?
B10 B5 B6 C2 -98.31(17) . . . . ?
B10 B5 B9 B4 138.11(17) . . . . ?
B10 B5 B9 B8 101.16(18) . . . . ?
B10 B5 B9 B12 37.66(16) . . . . ?
B10 B5 C1 B3 -65.6(2) . . . . ?
B10 B5 C1 B4 -102.06(17) . . . . ?
B10 B5 C1 B6 39.52(15) . . . . ?
B10 B5 C1 C2 0.1(2) . . . . ?
B10 B5 C1 C3 145.20(17) . . . . ?
B10 B6 B11 B7 -101.26(18) . . . . ?
B10 B6 B11 B12 -37.82(16) . . . . ?
B10 B6 B11 C2 -134.11(17) . . . . ?
B10 B6 C1 B3 65.1(2) . . . . ?
B10 B6 C1 B4 -3.1(2) . . . . ?
B10 B6 C1 B5 -39.96(15) . . . . ?
B10 B6 C1 C2 97.00(17) . . . . ?
B10 B6 C1 C3 -154.22(16) . . . . ?
B10 B6 C2 B3 -66.97(19) . . . . ?
B10 B6 C2 B7 3.1(2) . . . . ?
B10 B6 C2 B11 39.82(15) . . . . ?
B10 B6 C2 C1 -99.78(16) . . . . ?
B10 B9 B12 B7 101.03(19) . . . . ?
B10 B9 B12 B8 138.06(17) . . . . ?
B10 B9 B12 B11 37.28(16) . . . . ?
B10 B11 B12 B7 -138.41(17) . . . . ?
B10 B11 B12 B8 -101.09(18) . . . . ?
B10 B11 B12 B9 -37.40(16) . . . . ?
B10 B11 C2 B3 66.6(2) . . . . ?
B10 B11 C2 B6 -39.89(16) . . . . ?
B10 B11 C2 B7 102.91(18) . . . . ?
B10 B11 C2 C1 -2.0(2) . . . . ?
B11 B6 B10 B5 137.70(17) . . . . ?
B11 B6 B10 B9 100.37(18) . . . . ?
B11 B6 B10 B12 37.36(16) . . . . ?
B11 B6 C1 B3 2.8(2) . . . . ?
B11 B6 C1 B4 -65.4(2) . . . . ?
B11 B6 C1 B5 -102.29(18) . . . . ?
B11 B6 C1 C2 34.68(15) . . . . ?
B11 B6 C1 C3 143.45(16) . . . . ?
B11 B6 C2 B3 -106.80(18) . . . . ?
B11 B6 C2 B7 -36.71(17) . . . . ?
B11 B6 C2 C1 -139.60(17) . . . . ?
B11 B7 B8 B3 -100.88(17) . . . . ?
B11 B7 B8 B4 -62.9(2) . . . . ?
B11 B7 B8 B9 0.4(2) . . . . ?
B11 B7 B8 B12 37.45(16) . . . . ?
B11 B7 B12 B8 -137.98(17) . . . . ?
B11 B7 B12 B9 -100.63(19) . . . . ?
B11 B7 B12 B10 -37.13(16) . . . . ?
B11 B7 C2 B3 142.89(16) . . . . ?
B11 B7 C2 B6 36.60(16) . . . . ?
B11 B7 C2 C1 104.46(17) . . . . ?
B11 B10 B12 B7 37.38(16) . . . . ?
B11 B10 B12 B8 100.43(18) . . . . ?
B11 B10 B12 B9 138.11(17) . . . . ?
B12 B7 B8 B3 -138.32(17) . . . . ?
B12 B7 B8 B4 -100.35(18) . . . . ?
B12 B7 B8 B9 -37.00(15) . . . . ?
B12 B7 B11 B6 100.85(19) . . . . ?
B12 B7 B11 B10 37.58(16) . . . . ?
B12 B7 B11 C2 133.94(17) . . . . ?
B12 B7 C2 B3 102.98(17) . . . . ?
B12 B7 C2 B6 -3.3(2) . . . . ?
B12 B7 C2 B11 -39.90(16) . . . . ?
B12 B7 C2 C1 64.6(2) . . . . ?
B12 B8 B9 B4 -138.19(17) . . . . ?
B12 B8 B9 B5 -101.17(18) . . . . ?
B12 B8 B9 B10 -37.68(16) . . . . ?
B12 B9 B10 B5 -138.09(17) . . . . ?
B12 B9 B10 B6 -100.86(19) . . . . ?
B12 B9 B10 B11 -37.15(16) . . . . ?
B12 B10 B11 B6 -138.02(17) . . . . ?
B12 B10 B11 B7 -37.29(16) . . . . ?
B12 B10 B11 C2 -98.46(17) . . . . ?
B12 B11 C2 B3 3.8(2) . . . . ?
B12 B11 C2 B6 -102.73(18) . . . . ?
B12 B11 C2 B7 40.06(16) . . . . ?
B12 B11 C2 C1 -64.8(2) . . . . ?
C1 B3 B4 B5 33.88(14) . . . . ?
C1 B3 B4 B8 134.83(16) . . . . ?
C1 B3 B4 B9 97.53(16) . . . . ?
C1 B3 B7 B8 -99.01(16) . . . . ?
C1 B3 B7 B11 1.7(2) . . . . ?
C1 B3 B7 B12 -61.49(19) . . . . ?
C1 B3 B7 C2 34.42(13) . . . . ?
C1 B3 B8 B4 -38.73(14) . . . . ?
C1 B3 B8 B7 98.92(16) . . . . ?
C1 B3 B8 B9 -1.6(2) . . . . ?
C1 B3 B8 B12 61.60(19) . . . . ?
C1 B3 C2 B6 -32.55(14) . . . . ?
C1 B3 C2 B7 -139.50(15) . . . . ?
C1 B3 C2 B11 -102.96(17) . . . . ?
C1 B4 B5 B6 34.10(14) . . . . ?
C1 B4 B5 B9 134.72(17) . . . . ?
C1 B4 B5 B10 97.27(17) . . . . ?
C1 B4 B8 B3 39.44(14) . . . . ?
C1 B4 B8 B7 1.4(2) . . . . ?
C1 B4 B8 B9 -99.04(16) . . . . ?
C1 B4 B8 B12 -61.91(19) . . . . ?
C1 B4 B9 B5 -39.09(14) . . . . ?
C1 B4 B9 B8 99.42(16) . . . . ?
C1 B4 B9 B10 -1.7(2) . . . . ?
C1 B4 B9 B12 62.1(2) . . . . ?
C1 B5 B6 B10 134.73(16) . . . . ?
C1 B5 B6 B11 96.98(17) . . . . ?
C1 B5 B6 C2 36.42(13) . . . . ?
C1 B5 B9 B4 38.98(14) . . . . ?
C1 B5 B9 B8 2.0(2) . . . . ?
C1 B5 B9 B10 -99.14(17) . . . . ?
C1 B5 B9 B12 -61.5(2) . . . . ?
C1 B5 B10 B6 -39.20(14) . . . . ?
C1 B5 B10 B9 98.94(17) . . . . ?
C1 B5 B10 B11 -1.2(2) . . . . ?
C1 B5 B10 B12 61.7(2) . . . . ?
C1 B6 B10 B5 39.20(14) . . . . ?
C1 B6 B10 B9 1.9(2) . . . . ?
C1 B6 B10 B11 -98.50(17) . . . . ?
C1 B6 B10 B12 -61.1(2) . . . . ?
C1 B6 B11 B7 -1.6(2) . . . . ?
C1 B6 B11 B10 99.69(17) . . . . ?
C1 B6 B11 B12 61.9(2) . . . . ?
C1 B6 B11 C2 -34.42(14) . . . . ?
C1 B6 C2 B3 32.81(15) . . . . ?
C1 B6 C2 B7 102.89(17) . . . . ?
C1 B6 C2 B11 139.60(17) . . . . ?
C1 C3 C4 C11 176.56(16) . . . . ?
C1 C3 C5 O1 -59.6(3) . . . . ?
C1 C3 C5 O2 120.67(17) . . . . ?
C2 B3 B4 B5 -2.34(19) . . . . ?
C2 B3 B4 B8 98.61(16) . . . . ?
C2 B3 B4 B9 61.31(18) . . . . ?
C2 B3 B4 C1 -36.22(13) . . . . ?
C2 B3 B7 B8 -133.43(16) . . . . ?
C2 B3 B7 B11 -32.69(15) . . . . ?
C2 B3 B7 B12 -95.91(17) . . . . ?
C2 B3 B8 B4 -98.02(15) . . . . ?
C2 B3 B8 B7 39.63(14) . . . . ?
C2 B3 B8 B9 -60.85(18) . . . . ?
C2 B3 B8 B12 2.3(2) . . . . ?
C2 B3 C1 B4 136.95(15) . . . . ?
C2 B3 C1 B5 100.33(17) . . . . ?
C2 B3 C1 B6 32.05(15) . . . . ?
C2 B3 C1 C3 -108.65(17) . . . . ?
C2 B6 B10 B5 98.79(16) . . . . ?
C2 B6 B10 B9 61.5(2) . . . . ?
C2 B6 B10 B11 -38.90(15) . . . . ?
C2 B6 B10 B12 -1.5(2) . . . . ?
C2 B6 B11 B7 32.85(15) . . . . ?
C2 B6 B11 B10 134.11(17) . . . . ?
C2 B6 B11 B12 96.29(18) . . . . ?
C2 B6 C1 B3 -31.86(15) . . . . ?
C2 B6 C1 B4 -100.10(16) . . . . ?
C2 B6 C1 B5 -136.97(16) . . . . ?
C2 B6 C1 C3 108.77(17) . . . . ?
C2 B7 B8 B3 -40.01(14) . . . . ?
C2 B7 B8 B4 -2.0(2) . . . . ?
C2 B7 B8 B9 61.31(19) . . . . ?
C2 B7 B8 B12 98.32(17) . . . . ?
C2 B7 B11 B6 -33.08(15) . . . . ?
C2 B7 B11 B10 -96.36(17) . . . . ?
C2 B7 B11 B12 -133.94(17) . . . . ?
C2 B7 B12 B8 -98.79(16) . . . . ?
C2 B7 B12 B9 -61.4(2) . . . . ?
C2 B7 B12 B10 2.1(2) . . . . ?
C2 B7 B12 B11 39.19(15) . . . . ?
C2 B11 B12 B7 -39.32(15) . . . . ?
C2 B11 B12 B8 -2.0(2) . . . . ?
C2 B11 B12 B9 61.7(2) . . . . ?
C2 B11 B12 B10 99.09(17) . . . . ?
C2 C1 C3 C4 -136.01(17) . . . . ?
C2 C1 C3 C5 42.9(2) . . . . ?
C3 C1 C2 B3 106.67(17) . . . . ?
C3 C1 C2 B6 -107.07(17) . . . . ?
C3 C1 C2 B7 145.28(16) . . . . ?
C3 C1 C2 B11 -145.64(16) . . . . ?
C3 C4 C11 C12 -33.3(3) . . . . ?
C3 C4 C11 C16 148.65(18) . . . . ?
C4 C3 C5 O1 119.3(2) . . . . ?
C4 C3 C5 O2 -60.4(2) . . . . ?
C4 C11 C12 C13 -179.83(18) . . . . ?
C4 C11 C16 C15 -179.02(17) . . . . ?
C5 O2 C6 C7 -173.62(18) . . . . ?
C5 C3 C4 C11 -2.3(3) . . . . ?
C6 O2 C5 O1 -8.0(3) . . . . ?
C6 O2 C5 C3 171.68(17) . . . . ?
C11 C12 C13 C14 -0.5(3) . . . . ?
C12 C11 C16 C15 2.8(3) . . . . ?
C12 C13 C14 C15 1.6(3) . . . . ?
C13 C14 C15 C16 -0.6(3) . . . . ?
C14 C15 C16 C11 -1.7(3) . . . . ?
C16 C11 C12 C13 -1.8(3) . . . . ?

_olex2_date_sample_data_collection 2015-05-28
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cpd3b_zheng3cult
_database_code_depnum_ccdc_archive 'CCDC 1432245'
_audit_update_record             
;
2015-10-20 deposited with the CCDC.
2016-08-02 downloaded from the CCDC.
;
_audit_creation_date             2015-09-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C14 H24 B10 O2'
_chemical_formula_sum            'C14 H24 B10 O2'
_chemical_formula_weight         332.43
_chemical_melting_point          ?
_chemical_oxdiff_formula         'B2 Ph3 O2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   6.9249(5)
_cell_length_b                   11.0485(12)
_cell_length_c                   13.4241(14)
_cell_angle_alpha                70.985(10)
_cell_angle_beta                 82.699(7)
_cell_angle_gamma                79.375(7)
_cell_volume                     951.90(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1163
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      74.7280
_cell_measurement_theta_min      4.6040
_exptl_absorpt_coefficient_mu    0.483
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86006
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             348
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_av_unetI/netI     0.1094
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5179
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         67.49
_diffrn_reflns_theta_min         4.28
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3587
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   44.00  120.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703 -125.0000    0.0000 76

#__ type_ start__ end____ width___ exp.time_
  2 omega  -33.00   35.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.9453   37.0000  -60.0000 68

#__ type_ start__ end____ width___ exp.time_
  3 omega  -66.00   38.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.9453   77.0000  150.0000 104

#__ type_ start__ end____ width___ exp.time_
  4 omega  -66.00   32.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.9453   57.0000   60.0000 98

#__ type_ start__ end____ width___ exp.time_
  5 omega   29.00   85.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       40.9453 -125.0000  -60.0000 56

#__ type_ start__ end____ width___ exp.time_
  6 omega   54.00   88.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -30.0000    0.0000 34

#__ type_ start__ end____ width___ exp.time_
  7 omega   87.00  176.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   30.0000   60.0000 89

#__ type_ start__ end____ width___ exp.time_
  8 omega   85.00  177.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   30.0000  -30.0000 92

#__ type_ start__ end____ width___ exp.time_
  9 omega   42.00   98.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -45.0000   60.0000 56

#__ type_ start__ end____ width___ exp.time_
 10 omega   37.00  108.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -94.0000   60.0000 71

#__ type_ start__ end____ width___ exp.time_
 11 omega   37.00   85.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -45.0000  -60.0000 48

#__ type_ start__ end____ width___ exp.time_
 12 omega   41.00   86.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -45.0000 -150.0000 45

#__ type_ start__ end____ width___ exp.time_
 13 omega   27.00  107.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -94.0000 -150.0000 80

#__ type_ start__ end____ width___ exp.time_
 14 omega   33.00   85.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -30.0000  150.0000 52
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0775074000
_diffrn_orient_matrix_UB_12      0.1294562000
_diffrn_orient_matrix_UB_13      -0.0245672000
_diffrn_orient_matrix_UB_21      0.0438078000
_diffrn_orient_matrix_UB_22      0.0057446000
_diffrn_orient_matrix_UB_23      -0.1167383000
_diffrn_orient_matrix_UB_31      -0.2087463000
_diffrn_orient_matrix_UB_32      0.0740072000
_diffrn_orient_matrix_UB_33      -0.0240803000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           0.80
_diffrn_source_power             0.040
_diffrn_source_target            Cu
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_source_voltage           50
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                2107
_reflns_number_total             3357
_reflns_odcompleteness_completeness 98.34
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
'CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01)'
_computing_data_collection       
'CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01)'
_computing_data_reduction        
'CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.206
_refine_diff_density_min         -0.186
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         3357
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0931
_refine_ls_R_factor_gt           0.0510
_refine_ls_restrained_S_all      1.001
_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 
 [0.00000+1.00000exp(1.50(sinθ/λ)²)]/ 
   [σ²(Fo²)+0.0000+0.0000*P+(0.0120P)²+0.0000sinθ/λ] 
 where P = 0.33333Fo² + 0.66667Fc² 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0933
_refine_ls_wR_factor_ref         0.1114
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4A), C12(H12A), C13(H13), C15(H15), C16(H16)
2.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C17(H17A,H17B,H17C)
2.d Boron cage BH refined with riding coordinates:
 B3(H3), B4(H4), B5(H5), B6(H6), B7(H7), B8(H8), B9(H9), B10(H10), B11(H11),
 B12(H12), C2(H2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
O1 O 0.6799(2) 0.48971(17) 0.41372(13) 0.0409(4) Uani 1 d . . .
O2 O 0.9429(2) 0.52135(16) 0.29723(12) 0.0304(3) Uani 1 d . . .
B3 B 0.6396(4) 0.8059(3) 0.3590(2) 0.0327(5) Uani 1 d . . .
H3 H 0.7797 0.7529 0.3960 0.039 Uiso 1 calc . . R
B4 B 0.6377(4) 0.9037(3) 0.2259(2) 0.0325(6) Uani 1 d . . .
H4 H 0.7773 0.9169 0.1740 0.039 Uiso 1 calc . . R
B5 B 0.4176(4) 0.8936(2) 0.1762(2) 0.0319(5) Uani 1 d . . .
H5 H 0.4126 0.9003 0.0915 0.038 Uiso 1 calc . . R
B6 B 0.2815(3) 0.7894(3) 0.2783(2) 0.0310(5) Uani 1 d . . .
H6 H 0.1875 0.7263 0.2625 0.037 Uiso 1 calc . . R
B7 B 0.4373(4) 0.8700(3) 0.4314(2) 0.0362(6) Uani 1 d . . .
H7 H 0.4439 0.8598 0.5167 0.043 Uiso 1 calc . . R
B8 B 0.5732(4) 0.9753(3) 0.3288(2) 0.0376(6) Uani 1 d . . .
H8 H 0.6695 1.0367 0.3453 0.045 Uiso 1 calc . . R
B9 B 0.4333(4) 1.0305(3) 0.2153(2) 0.0377(6) Uani 1 d . . .
H9 H 0.4368 1.1291 0.1564 0.045 Uiso 1 calc . . R
B10 B 0.2145(4) 0.9587(3) 0.2484(2) 0.0368(6) Uani 1 d . . .
H10 H 0.0736 1.0097 0.2115 0.044 Uiso 1 calc . . R
B11 B 0.2164(4) 0.8607(3) 0.3815(2) 0.0355(6) Uani 1 d . . .
H11 H 0.0779 0.8448 0.4338 0.043 Uiso 1 calc . . R
B12 B 0.3099(4) 1.0096(3) 0.3429(2) 0.0372(6) Uani 1 d . . .
H12 H 0.2326 1.0939 0.3688 0.045 Uiso 1 calc . . R
C1 C 0.5370(3) 0.7634(2) 0.26697(16) 0.0240(4) Uani 1 d . . .
C2 C 0.4205(3) 0.7472(2) 0.38465(17) 0.0287(5) Uani 1 d . . .
H2 H 0.4169 0.6484 0.4430 0.034 Uiso 1 calc . . R
C3 C 0.6368(3) 0.6428(2) 0.24206(16) 0.0234(4) Uani 1 d . . .
C4 C 0.6169(3) 0.6246(2) 0.15041(17) 0.0259(4) Uani 1 d . . .
H4A H 0.5405 0.6939 0.1020 0.031 Uiso 1 calc . . R
C5 C 0.7527(3) 0.5434(2) 0.32761(17) 0.0269(4) Uani 1 d . . .
C6 C 1.0607(4) 0.4165(3) 0.3733(2) 0.0470(7) Uani 1 d . . .
H6A H 0.9965 0.3379 0.3969 0.056 Uiso 1 calc . . R
H6B H 1.0730 0.4424 0.4359 0.056 Uiso 1 calc . . R
C7 C 1.2581(3) 0.3896(3) 0.3207(2) 0.0493(7) Uani 1 d . . .
H7A H 1.2449 0.3605 0.2606 0.074 Uiso 1 calc . . GR
H7B H 1.3412 0.3217 0.3711 0.074 Uiso 1 calc . . GR
H7C H 1.3187 0.4686 0.2956 0.074 Uiso 1 calc . . GR
C11 C 0.6970(3) 0.5120(2) 0.11411(17) 0.0252(4) Uani 1 d . . .
C12 C 0.7385(3) 0.3857(2) 0.18143(17) 0.0290(5) Uani 1 d . . .
H12A H 0.7123 0.3691 0.2555 0.035 Uiso 1 calc . . R
C13 C 0.8167(3) 0.2845(2) 0.14258(19) 0.0334(5) Uani 1 d . . .
H13 H 0.8441 0.1994 0.1902 0.040 Uiso 1 calc . . R
C14 C 0.8563(3) 0.3055(2) 0.03427(19) 0.0295(5) Uani 1 d . . .
C15 C 0.8100(3) 0.4303(2) -0.03341(18) 0.0314(5) Uani 1 d . . .
H15 H 0.8338 0.4462 -0.1075 0.038 Uiso 1 calc . . R
C16 C 0.7294(3) 0.5323(2) 0.00526(18) 0.0295(5) Uani 1 d . . .
H16 H 0.6960 0.6167 -0.0426 0.035 Uiso 1 calc . . R
C17 C 0.9475(4) 0.1957(3) -0.0082(2) 0.0423(6) Uani 1 d . . .
H17A H 0.9451 0.2252 -0.0853 0.063 Uiso 1 calc . . GR
H17B H 0.8726 0.1234 0.0220 0.063 Uiso 1 calc . . GR
H17C H 1.0841 0.1672 0.0111 0.063 Uiso 1 calc . . GR


_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
O1 C5 1.207(3) . ?
O2 C5 1.330(2) . ?
O2 C6 1.464(3) . ?
B3 B4 1.761(4) . ?
B3 B7 1.774(3) . ?
B3 B8 1.765(4) . ?
B3 C1 1.724(3) . ?
B3 C2 1.710(3) . ?
B4 B5 1.775(4) . ?
B4 B8 1.778(4) . ?
B4 B9 1.783(4) . ?
B4 C1 1.714(3) . ?
B5 B6 1.771(4) . ?
B5 B9 1.780(4) . ?
B5 B10 1.780(4) . ?
B5 C1 1.707(3) . ?
B6 B10 1.764(4) . ?
B6 B11 1.778(4) . ?
B6 C1 1.735(3) . ?
B6 C2 1.712(4) . ?
B7 B8 1.779(4) . ?
B7 B11 1.778(4) . ?
B7 B12 1.772(4) . ?
B7 C2 1.697(4) . ?
B8 B9 1.785(4) . ?
B8 B12 1.791(4) . ?
B9 B10 1.779(4) . ?
B9 B12 1.778(4) . ?
B10 B11 1.762(4) . ?
B10 B12 1.782(4) . ?
B11 B12 1.774(4) . ?
B11 C2 1.702(3) . ?
C1 C2 1.651(3) . ?
C1 C3 1.502(3) . ?
C3 C4 1.337(3) . ?
C3 C5 1.502(3) . ?
C4 C11 1.471(3) . ?
C6 C7 1.482(3) . ?
C11 C12 1.394(3) . ?
C11 C16 1.399(3) . ?
C12 C13 1.378(3) . ?
C13 C14 1.395(3) . ?
C14 C15 1.387(3) . ?
C14 C17 1.507(3) . ?
C15 C16 1.388(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
C5 O2 C6 115.04(17) . . ?
B4 B3 B7 108.4(2) . . ?
B4 B3 B8 60.57(16) . . ?
B8 B3 B7 60.37(16) . . ?
C1 B3 B4 58.88(14) . . ?
C1 B3 B7 105.38(18) . . ?
C1 B3 B8 106.04(19) . . ?
C2 B3 B4 104.51(18) . . ?
C2 B3 B7 58.25(14) . . ?
C2 B3 B8 104.78(18) . . ?
C2 B3 C1 57.44(13) . . ?
B3 B4 B5 107.98(18) . . ?
B3 B4 B8 59.81(16) . . ?
B3 B4 B9 107.74(19) . . ?
B5 B4 B8 108.35(19) . . ?
B5 B4 B9 60.03(15) . . ?
B8 B4 B9 60.17(16) . . ?
C1 B4 B3 59.48(14) . . ?
C1 B4 B5 58.57(13) . . ?
C1 B4 B8 105.92(18) . . ?
C1 B4 B9 105.22(17) . . ?
B4 B5 B9 60.21(15) . . ?
B4 B5 B10 108.2(2) . . ?
B6 B5 B4 108.71(19) . . ?
B6 B5 B9 108.03(19) . . ?
B6 B5 B10 59.56(15) . . ?
B9 B5 B10 59.97(16) . . ?
C1 B5 B4 58.93(14) . . ?
C1 B5 B6 59.82(13) . . ?
C1 B5 B9 105.64(19) . . ?
C1 B5 B10 105.63(19) . . ?
B5 B6 B11 107.83(19) . . ?
B10 B6 B5 60.48(15) . . ?
B10 B6 B11 59.67(16) . . ?
C1 B6 B5 58.26(13) . . ?
C1 B6 B10 105.14(18) . . ?
C1 B6 B11 105.08(18) . . ?
C2 B6 B5 103.66(17) . . ?
C2 B6 B10 103.85(19) . . ?
C2 B6 B11 58.34(14) . . ?
C2 B6 C1 57.21(12) . . ?
B3 B7 B8 59.57(15) . . ?
B3 B7 B11 108.27(19) . . ?
B11 B7 B8 108.5(2) . . ?
B12 B7 B3 108.1(2) . . ?
B12 B7 B8 60.60(16) . . ?
B12 B7 B11 59.94(16) . . ?
C2 B7 B3 59.01(14) . . ?
C2 B7 B8 104.75(18) . . ?
C2 B7 B11 58.60(14) . . ?
C2 B7 B12 104.6(2) . . ?
B3 B8 B4 59.62(15) . . ?
B3 B8 B7 60.06(15) . . ?
B3 B8 B9 107.5(2) . . ?
B3 B8 B12 107.6(2) . . ?
B4 B8 B7 107.45(19) . . ?
B4 B8 B9 60.04(16) . . ?
B4 B8 B12 107.7(2) . . ?
B7 B8 B9 107.0(2) . . ?
B7 B8 B12 59.50(15) . . ?
B9 B8 B12 59.63(16) . . ?
B4 B9 B8 59.79(16) . . ?
B5 B9 B4 59.76(15) . . ?
B5 B9 B8 107.83(19) . . ?
B10 B9 B4 107.85(19) . . ?
B10 B9 B5 60.03(15) . . ?
B10 B9 B8 108.3(2) . . ?
B12 B9 B4 108.0(2) . . ?
B12 B9 B5 108.11(19) . . ?
B12 B9 B8 60.36(16) . . ?
B12 B9 B10 60.12(16) . . ?
B5 B10 B12 107.93(19) . . ?
B6 B10 B5 59.96(15) . . ?
B6 B10 B9 108.37(19) . . ?
B6 B10 B12 108.7(2) . . ?
B9 B10 B5 60.00(15) . . ?
B9 B10 B12 59.92(16) . . ?
B11 B10 B5 108.13(19) . . ?
B11 B10 B6 60.56(16) . . ?
B11 B10 B9 108.1(2) . . ?
B11 B10 B12 60.05(17) . . ?
B6 B11 B7 108.10(17) . . ?
B10 B11 B6 59.76(16) . . ?
B10 B11 B7 108.07(19) . . ?
B10 B11 B12 60.52(17) . . ?
B12 B11 B6 108.40(19) . . ?
B12 B11 B7 59.85(16) . . ?
C2 B11 B6 58.90(14) . . ?
C2 B11 B7 58.30(14) . . ?
C2 B11 B10 104.34(18) . . ?
C2 B11 B12 104.30(18) . . ?
B7 B12 B8 59.91(16) . . ?
B7 B12 B9 107.67(19) . . ?
B7 B12 B10 107.5(2) . . ?
B7 B12 B11 60.21(17) . . ?
B9 B12 B8 60.01(16) . . ?
B9 B12 B10 59.96(16) . . ?
B10 B12 B8 107.91(19) . . ?
B11 B12 B8 108.16(19) . . ?
B11 B12 B9 107.6(2) . . ?
B11 B12 B10 59.43(17) . . ?
B3 C1 B6 113.11(17) . . ?
B4 C1 B3 61.64(15) . . ?
B4 C1 B6 113.34(18) . . ?
B5 C1 B3 112.93(18) . . ?
B5 C1 B4 62.50(15) . . ?
B5 C1 B6 61.92(14) . . ?
C2 C1 B3 60.86(14) . . ?
C2 C1 B4 109.38(17) . . ?
C2 C1 B5 109.29(16) . . ?
C2 C1 B6 60.70(14) . . ?
C3 C1 B3 116.89(18) . . ?
C3 C1 B4 122.41(17) . . ?
C3 C1 B5 122.93(18) . . ?
C3 C1 B6 117.29(18) . . ?
C3 C1 C2 118.05(17) . . ?
B3 C2 B6 114.99(17) . . ?
B7 C2 B3 62.74(15) . . ?
B7 C2 B6 115.25(19) . . ?
B7 C2 B11 63.10(16) . . ?
B11 C2 B3 115.02(19) . . ?
B11 C2 B6 62.77(15) . . ?
C1 C2 B3 61.71(13) . . ?
C1 C2 B6 62.09(13) . . ?
C1 C2 B7 112.46(17) . . ?
C1 C2 B11 112.57(18) . . ?
C1 C3 C5 115.87(18) . . ?
C4 C3 C1 121.41(19) . . ?
C4 C3 C5 122.68(19) . . ?
C3 C4 C11 129.0(2) . . ?
O1 C5 O2 124.3(2) . . ?
O1 C5 C3 123.38(19) . . ?
O2 C5 C3 112.32(17) . . ?
O2 C6 C7 108.1(2) . . ?
C12 C11 C4 124.0(2) . . ?
C12 C11 C16 117.9(2) . . ?
C16 C11 C4 118.1(2) . . ?
C13 C12 C11 121.3(2) . . ?
C12 C13 C14 120.8(2) . . ?
C13 C14 C17 120.9(2) . . ?
C15 C14 C13 118.2(2) . . ?
C15 C14 C17 120.8(2) . . ?
C14 C15 C16 121.1(2) . . ?
C15 C16 C11 120.5(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
B3 B4 B5 B6 0.0(2) . . . . ?
B3 B4 B5 B9 100.5(2) . . . . ?
B3 B4 B5 B10 63.1(2) . . . . ?
B3 B4 B5 C1 -34.52(16) . . . . ?
B3 B4 B8 B7 -37.75(19) . . . . ?
B3 B4 B8 B9 -137.7(2) . . . . ?
B3 B4 B8 B12 -100.5(2) . . . . ?
B3 B4 B9 B5 -100.9(2) . . . . ?
B3 B4 B9 B8 37.62(19) . . . . ?
B3 B4 B9 B10 -63.6(3) . . . . ?
B3 B4 B9 B12 -0.1(3) . . . . ?
B3 B4 C1 B5 141.27(18) . . . . ?
B3 B4 C1 B6 104.6(2) . . . . ?
B3 B4 C1 C2 39.05(17) . . . . ?
B3 B4 C1 C3 -105.4(2) . . . . ?
B3 B7 B8 B4 37.55(19) . . . . ?
B3 B7 B8 B9 100.7(2) . . . . ?
B3 B7 B8 B12 138.1(2) . . . . ?
B3 B7 B11 B6 0.4(3) . . . . ?
B3 B7 B11 B10 -62.8(2) . . . . ?
B3 B7 B11 B12 -100.8(2) . . . . ?
B3 B7 B11 C2 33.21(18) . . . . ?
B3 B7 B12 B8 -37.25(19) . . . . ?
B3 B7 B12 B9 0.5(3) . . . . ?
B3 B7 B12 B10 63.7(2) . . . . ?
B3 B7 B12 B11 101.1(2) . . . . ?
B3 B7 C2 B6 -106.4(2) . . . . ?
B3 B7 C2 B11 -142.6(2) . . . . ?
B3 B7 C2 C1 -37.82(18) . . . . ?
B3 B8 B9 B4 -37.47(17) . . . . ?
B3 B8 B9 B5 -0.6(2) . . . . ?
B3 B8 B9 B10 62.9(2) . . . . ?
B3 B8 B9 B12 100.6(2) . . . . ?
B3 B8 B12 B7 37.35(19) . . . . ?
B3 B8 B12 B9 -100.3(2) . . . . ?
B3 B8 B12 B10 -62.9(3) . . . . ?
B3 B8 B12 B11 -0.1(3) . . . . ?
B3 C1 C2 B6 145.91(19) . . . . ?
B3 C1 C2 B7 38.25(18) . . . . ?
B3 C1 C2 B11 107.2(2) . . . . ?
B3 C1 C3 C4 -156.40(19) . . . . ?
B3 C1 C3 C5 25.7(3) . . . . ?
B4 B3 B7 B8 -38.23(19) . . . . ?
B4 B3 B7 B11 62.9(2) . . . . ?
B4 B3 B7 B12 -0.5(3) . . . . ?
B4 B3 B7 C2 96.0(2) . . . . ?
B4 B3 B8 B7 137.6(2) . . . . ?
B4 B3 B8 B9 37.66(18) . . . . ?
B4 B3 B8 B12 100.5(2) . . . . ?
B4 B3 C1 B5 -37.05(18) . . . . ?
B4 B3 C1 B6 -105.0(2) . . . . ?
B4 B3 C1 C2 -137.12(18) . . . . ?
B4 B3 C1 C3 114.2(2) . . . . ?
B4 B3 C2 B6 3.9(2) . . . . ?
B4 B3 C2 B7 -103.0(2) . . . . ?
B4 B3 C2 B11 -66.3(2) . . . . ?
B4 B3 C2 C1 36.99(16) . . . . ?
B4 B5 B6 B10 100.5(2) . . . . ?
B4 B5 B6 B11 62.9(2) . . . . ?
B4 B5 B6 C1 -34.16(17) . . . . ?
B4 B5 B6 C2 2.2(2) . . . . ?
B4 B5 B9 B8 -36.93(18) . . . . ?
B4 B5 B9 B10 -138.2(2) . . . . ?
B4 B5 B9 B12 -100.7(2) . . . . ?
B4 B5 B10 B6 -101.5(2) . . . . ?
B4 B5 B10 B9 37.49(19) . . . . ?
B4 B5 B10 B11 -63.3(2) . . . . ?
B4 B5 B10 B12 0.2(3) . . . . ?
B4 B5 C1 B3 36.71(17) . . . . ?
B4 B5 C1 B6 141.62(19) . . . . ?
B4 B5 C1 C2 102.37(19) . . . . ?
B4 B5 C1 C3 -112.5(2) . . . . ?
B4 B8 B9 B5 36.92(17) . . . . ?
B4 B8 B9 B10 100.4(2) . . . . ?
B4 B8 B9 B12 138.0(2) . . . . ?
B4 B8 B12 B7 100.2(2) . . . . ?
B4 B8 B12 B9 -37.44(19) . . . . ?
B4 B8 B12 B10 0.0(3) . . . . ?
B4 B8 B12 B11 62.8(3) . . . . ?
B4 B9 B10 B5 -37.21(19) . . . . ?
B4 B9 B10 B6 -0.4(3) . . . . ?
B4 B9 B10 B11 63.7(3) . . . . ?
B4 B9 B10 B12 101.0(2) . . . . ?
B4 B9 B12 B7 -0.3(3) . . . . ?
B4 B9 B12 B8 37.43(19) . . . . ?
B4 B9 B12 B10 -100.6(2) . . . . ?
B4 B9 B12 B11 -63.8(3) . . . . ?
B4 C1 C2 B3 -39.40(18) . . . . ?
B4 C1 C2 B6 106.5(2) . . . . ?
B4 C1 C2 B7 -1.2(2) . . . . ?
B4 C1 C2 B11 67.8(2) . . . . ?
B4 C1 C3 C4 -84.4(3) . . . . ?
B4 C1 C3 C5 97.7(2) . . . . ?
B5 B4 B8 B3 100.6(2) . . . . ?
B5 B4 B8 B7 62.8(2) . . . . ?
B5 B4 B8 B9 -37.17(18) . . . . ?
B5 B4 B8 B12 0.1(3) . . . . ?
B5 B4 B9 B8 138.6(2) . . . . ?
B5 B4 B9 B10 37.33(19) . . . . ?
B5 B4 B9 B12 100.9(2) . . . . ?
B5 B4 C1 B3 -141.27(18) . . . . ?
B5 B4 C1 B6 -36.63(19) . . . . ?
B5 B4 C1 C2 -102.22(18) . . . . ?
B5 B4 C1 C3 113.3(2) . . . . ?
B5 B6 B10 B9 -36.81(19) . . . . ?
B5 B6 B10 B11 -137.6(2) . . . . ?
B5 B6 B10 B12 -100.4(2) . . . . ?
B5 B6 B11 B7 -62.8(2) . . . . ?
B5 B6 B11 B10 38.01(18) . . . . ?
B5 B6 B11 B12 0.6(2) . . . . ?
B5 B6 B11 C2 -95.34(19) . . . . ?
B5 B6 C1 B3 104.6(2) . . . . ?
B5 B6 C1 B4 36.86(19) . . . . ?
B5 B6 C1 C2 136.79(19) . . . . ?
B5 B6 C1 C3 -114.7(2) . . . . ?
B5 B6 C2 B3 -3.8(2) . . . . ?
B5 B6 C2 B7 66.4(2) . . . . ?
B5 B6 C2 B11 102.73(19) . . . . ?
B5 B6 C2 C1 -36.82(16) . . . . ?
B5 B9 B10 B6 36.79(19) . . . . ?
B5 B9 B10 B11 100.9(2) . . . . ?
B5 B9 B10 B12 138.2(2) . . . . ?
B5 B9 B12 B7 62.9(3) . . . . ?
B5 B9 B12 B8 100.6(2) . . . . ?
B5 B9 B12 B10 -37.43(18) . . . . ?
B5 B9 B12 B11 -0.6(3) . . . . ?
B5 B10 B11 B6 -37.86(18) . . . . ?
B5 B10 B11 B7 63.0(2) . . . . ?
B5 B10 B11 B12 100.7(2) . . . . ?
B5 B10 B11 C2 2.1(3) . . . . ?
B5 B10 B12 B7 -63.3(2) . . . . ?
B5 B10 B12 B8 -0.1(3) . . . . ?
B5 B10 B12 B9 37.37(18) . . . . ?
B5 B10 B12 B11 -101.0(2) . . . . ?
B5 C1 C2 B3 -106.1(2) . . . . ?
B5 C1 C2 B6 39.80(18) . . . . ?
B5 C1 C2 B7 -67.9(2) . . . . ?
B5 C1 C2 B11 1.1(3) . . . . ?
B5 C1 C3 C4 -8.3(3) . . . . ?
B5 C1 C3 C5 173.84(18) . . . . ?
B6 B5 B9 B4 101.7(2) . . . . ?
B6 B5 B9 B8 64.7(2) . . . . ?
B6 B5 B9 B10 -36.54(18) . . . . ?
B6 B5 B9 B12 0.9(3) . . . . ?
B6 B5 B10 B9 139.0(2) . . . . ?
B6 B5 B10 B11 38.12(19) . . . . ?
B6 B5 B10 B12 101.6(2) . . . . ?
B6 B5 C1 B3 -104.91(19) . . . . ?
B6 B5 C1 B4 -141.62(19) . . . . ?
B6 B5 C1 C2 -39.25(18) . . . . ?
B6 B5 C1 C3 105.9(2) . . . . ?
B6 B10 B11 B7 100.84(19) . . . . ?
B6 B10 B11 B12 138.52(19) . . . . ?
B6 B10 B11 C2 39.99(17) . . . . ?
B6 B10 B12 B7 0.2(3) . . . . ?
B6 B10 B12 B8 63.4(2) . . . . ?
B6 B10 B12 B9 100.9(2) . . . . ?
B6 B10 B12 B11 -37.51(17) . . . . ?
B6 B11 B12 B7 -100.7(2) . . . . ?
B6 B11 B12 B8 -63.4(3) . . . . ?
B6 B11 B12 B9 0.0(3) . . . . ?
B6 B11 B12 B10 37.09(18) . . . . ?
B6 B11 C2 B3 106.5(2) . . . . ?
B6 B11 C2 B7 143.04(19) . . . . ?
B6 B11 C2 C1 38.38(18) . . . . ?
B6 C1 C2 B3 -145.91(19) . . . . ?
B6 C1 C2 B7 -107.7(2) . . . . ?
B6 C1 C2 B11 -38.66(19) . . . . ?
B6 C1 C3 C4 64.4(3) . . . . ?
B6 C1 C3 C5 -113.4(2) . . . . ?
B7 B3 B4 B5 -63.1(2) . . . . ?
B7 B3 B4 B8 38.14(19) . . . . ?
B7 B3 B4 B9 0.4(3) . . . . ?
B7 B3 B4 C1 -97.20(19) . . . . ?
B7 B3 B8 B4 -137.6(2) . . . . ?
B7 B3 B8 B9 -100.0(2) . . . . ?
B7 B3 B8 B12 -37.10(19) . . . . ?
B7 B3 C1 B4 102.5(2) . . . . ?
B7 B3 C1 B5 65.5(2) . . . . ?
B7 B3 C1 B6 -2.5(3) . . . . ?
B7 B3 C1 C2 -34.58(17) . . . . ?
B7 B3 C1 C3 -143.30(19) . . . . ?
B7 B3 C2 B6 106.8(2) . . . . ?
B7 B3 C2 B11 36.7(2) . . . . ?
B7 B3 C2 C1 139.94(19) . . . . ?
B7 B8 B9 B4 -100.7(2) . . . . ?
B7 B8 B9 B5 -63.8(2) . . . . ?
B7 B8 B9 B10 -0.3(3) . . . . ?
B7 B8 B9 B12 37.35(18) . . . . ?
B7 B8 B12 B9 -137.7(2) . . . . ?
B7 B8 B12 B10 -100.2(2) . . . . ?
B7 B8 B12 B11 -37.4(2) . . . . ?
B7 B11 B12 B8 37.27(19) . . . . ?
B7 B11 B12 B9 100.7(2) . . . . ?
B7 B11 B12 B10 137.77(19) . . . . ?
B7 B11 C2 B3 -36.5(2) . . . . ?
B7 B11 C2 B6 -143.04(19) . . . . ?
B7 B11 C2 C1 -104.7(2) . . . . ?
B8 B3 B4 B5 -101.2(2) . . . . ?
B8 B3 B4 B9 -37.78(19) . . . . ?
B8 B3 B4 C1 -135.33(18) . . . . ?
B8 B3 B7 B11 101.2(2) . . . . ?
B8 B3 B7 B12 37.7(2) . . . . ?
B8 B3 B7 C2 134.2(2) . . . . ?
B8 B3 C1 B4 39.57(17) . . . . ?
B8 B3 C1 B5 2.5(2) . . . . ?
B8 B3 C1 B6 -65.4(2) . . . . ?
B8 B3 C1 C2 -97.55(18) . . . . ?
B8 B3 C1 C3 153.73(18) . . . . ?
B8 B3 C2 B6 66.7(2) . . . . ?
B8 B3 C2 B7 -40.12(19) . . . . ?
B8 B3 C2 B11 -3.5(3) . . . . ?
B8 B3 C2 C1 99.8(2) . . . . ?
B8 B4 B5 B6 -63.3(2) . . . . ?
B8 B4 B5 B9 37.23(18) . . . . ?
B8 B4 B5 B10 -0.2(3) . . . . ?
B8 B4 B5 C1 -97.8(2) . . . . ?
B8 B4 B9 B5 -138.6(2) . . . . ?
B8 B4 B9 B10 -101.2(2) . . . . ?
B8 B4 B9 B12 -37.68(19) . . . . ?
B8 B4 C1 B3 -39.19(18) . . . . ?
B8 B4 C1 B5 102.1(2) . . . . ?
B8 B4 C1 B6 65.5(2) . . . . ?
B8 B4 C1 C2 -0.1(2) . . . . ?
B8 B4 C1 C3 -144.6(2) . . . . ?
B8 B7 B11 B6 63.5(2) . . . . ?
B8 B7 B11 B10 0.3(2) . . . . ?
B8 B7 B11 B12 -37.66(18) . . . . ?
B8 B7 B11 C2 96.34(19) . . . . ?
B8 B7 B12 B9 37.7(2) . . . . ?
B8 B7 B12 B10 101.0(2) . . . . ?
B8 B7 B12 B11 138.3(2) . . . . ?
B8 B7 C2 B3 39.73(18) . . . . ?
B8 B7 C2 B6 -66.7(2) . . . . ?
B8 B7 C2 B11 -102.9(2) . . . . ?
B8 B7 C2 C1 1.9(2) . . . . ?
B8 B9 B10 B5 -100.4(2) . . . . ?
B8 B9 B10 B6 -63.7(3) . . . . ?
B8 B9 B10 B11 0.5(3) . . . . ?
B8 B9 B10 B12 37.72(18) . . . . ?
B8 B9 B12 B7 -37.7(2) . . . . ?
B8 B9 B12 B10 -138.1(2) . . . . ?
B8 B9 B12 B11 -101.2(2) . . . . ?
B9 B4 B5 B6 -100.5(2) . . . . ?
B9 B4 B5 B10 -37.38(19) . . . . ?
B9 B4 B5 C1 -135.04(19) . . . . ?
B9 B4 B8 B3 137.7(2) . . . . ?
B9 B4 B8 B7 100.0(2) . . . . ?
B9 B4 B8 B12 37.26(19) . . . . ?
B9 B4 C1 B3 -101.9(2) . . . . ?
B9 B4 C1 B5 39.37(18) . . . . ?
B9 B4 C1 B6 2.7(3) . . . . ?
B9 B4 C1 C2 -62.9(2) . . . . ?
B9 B4 C1 C3 152.7(2) . . . . ?
B9 B5 B6 B10 36.71(19) . . . . ?
B9 B5 B6 B11 -0.9(2) . . . . ?
B9 B5 B6 C1 -98.0(2) . . . . ?
B9 B5 B6 C2 -61.6(2) . . . . ?
B9 B5 B10 B6 -139.0(2) . . . . ?
B9 B5 B10 B11 -100.8(2) . . . . ?
B9 B5 B10 B12 -37.34(19) . . . . ?
B9 B5 C1 B3 -2.8(2) . . . . ?
B9 B5 C1 B4 -39.55(17) . . . . ?
B9 B5 C1 B6 102.1(2) . . . . ?
B9 B5 C1 C2 62.8(2) . . . . ?
B9 B5 C1 C3 -152.06(19) . . . . ?
B9 B8 B12 B7 137.7(2) . . . . ?
B9 B8 B12 B10 37.44(19) . . . . ?
B9 B8 B12 B11 100.3(2) . . . . ?
B9 B10 B11 B6 -101.3(2) . . . . ?
B9 B10 B11 B7 -0.5(3) . . . . ?
B9 B10 B11 B12 37.19(18) . . . . ?
B9 B10 B11 C2 -61.3(2) . . . . ?
B9 B10 B12 B7 -100.7(2) . . . . ?
B9 B10 B12 B8 -37.47(19) . . . . ?
B9 B10 B12 B11 -138.4(2) . . . . ?
B10 B5 B6 B11 -37.65(18) . . . . ?
B10 B5 B6 C1 -134.7(2) . . . . ?
B10 B5 B6 C2 -98.4(2) . . . . ?
B10 B5 B9 B4 138.2(2) . . . . ?
B10 B5 B9 B8 101.3(2) . . . . ?
B10 B5 B9 B12 37.47(19) . . . . ?
B10 B5 C1 B3 -65.4(2) . . . . ?
B10 B5 C1 B4 -102.1(2) . . . . ?
B10 B5 C1 B6 39.54(18) . . . . ?
B10 B5 C1 C2 0.3(2) . . . . ?
B10 B5 C1 C3 145.4(2) . . . . ?
B10 B6 B11 B7 -100.8(2) . . . . ?
B10 B6 B11 B12 -37.42(19) . . . . ?
B10 B6 B11 C2 -133.35(19) . . . . ?
B10 B6 C1 B3 64.8(2) . . . . ?
B10 B6 C1 B4 -3.0(3) . . . . ?
B10 B6 C1 B5 -39.86(18) . . . . ?
B10 B6 C1 C2 96.9(2) . . . . ?
B10 B6 C1 C3 -154.58(19) . . . . ?
B10 B6 C2 B3 -66.3(2) . . . . ?
B10 B6 C2 B7 3.9(2) . . . . ?
B10 B6 C2 B11 40.27(17) . . . . ?
B10 B6 C2 C1 -99.28(18) . . . . ?
B10 B9 B12 B7 100.4(2) . . . . ?
B10 B9 B12 B8 138.1(2) . . . . ?
B10 B9 B12 B11 36.86(19) . . . . ?
B10 B11 B12 B7 -137.77(19) . . . . ?
B10 B11 B12 B8 -100.5(2) . . . . ?
B10 B11 B12 B9 -37.10(19) . . . . ?
B10 B11 C2 B3 66.1(3) . . . . ?
B10 B11 C2 B6 -40.42(18) . . . . ?
B10 B11 C2 B7 102.6(2) . . . . ?
B10 B11 C2 C1 -2.0(3) . . . . ?
B11 B6 B10 B5 137.6(2) . . . . ?
B11 B6 B10 B9 100.8(2) . . . . ?
B11 B6 B10 B12 37.28(18) . . . . ?
B11 B6 C1 B3 2.7(2) . . . . ?
B11 B6 C1 B4 -65.0(2) . . . . ?
B11 B6 C1 B5 -101.9(2) . . . . ?
B11 B6 C1 C2 34.88(17) . . . . ?
B11 B6 C1 C3 143.38(19) . . . . ?
B11 B6 C2 B3 -106.6(2) . . . . ?
B11 B6 C2 B7 -36.36(18) . . . . ?
B11 B6 C2 C1 -139.55(19) . . . . ?
B11 B7 B8 B3 -100.8(2) . . . . ?
B11 B7 B8 B4 -63.2(2) . . . . ?
B11 B7 B8 B9 0.0(2) . . . . ?
B11 B7 B8 B12 37.37(18) . . . . ?
B11 B7 B12 B8 -138.3(2) . . . . ?
B11 B7 B12 B9 -100.6(2) . . . . ?
B11 B7 B12 B10 -37.36(18) . . . . ?
B11 B7 C2 B3 142.6(2) . . . . ?
B11 B7 C2 B6 36.23(18) . . . . ?
B11 B7 C2 C1 104.8(2) . . . . ?
B11 B10 B12 B7 37.71(18) . . . . ?
B11 B10 B12 B8 100.9(2) . . . . ?
B11 B10 B12 B9 138.4(2) . . . . ?
B12 B7 B8 B3 -138.1(2) . . . . ?
B12 B7 B8 B4 -100.6(2) . . . . ?
B12 B7 B8 B9 -37.41(18) . . . . ?
B12 B7 B11 B6 101.2(2) . . . . ?
B12 B7 B11 B10 37.99(18) . . . . ?
B12 B7 B11 C2 133.99(19) . . . . ?
B12 B7 C2 B3 102.6(2) . . . . ?
B12 B7 C2 B6 -3.8(2) . . . . ?
B12 B7 C2 B11 -40.05(18) . . . . ?
B12 B7 C2 C1 64.8(2) . . . . ?
B12 B8 B9 B4 -138.0(2) . . . . ?
B12 B8 B9 B5 -101.1(2) . . . . ?
B12 B8 B9 B10 -37.62(19) . . . . ?
B12 B9 B10 B5 -138.2(2) . . . . ?
B12 B9 B10 B6 -101.4(2) . . . . ?
B12 B9 B10 B11 -37.25(19) . . . . ?
B12 B10 B11 B6 -138.52(19) . . . . ?
B12 B10 B11 B7 -37.69(18) . . . . ?
B12 B10 B11 C2 -98.5(2) . . . . ?
B12 B11 C2 B3 3.4(3) . . . . ?
B12 B11 C2 B6 -103.1(2) . . . . ?
B12 B11 C2 B7 39.94(19) . . . . ?
B12 B11 C2 C1 -64.7(2) . . . . ?
C1 B3 B4 B5 34.14(16) . . . . ?
C1 B3 B4 B8 135.33(18) . . . . ?
C1 B3 B4 B9 97.55(19) . . . . ?
C1 B3 B7 B8 -100.0(2) . . . . ?
C1 B3 B7 B11 1.2(3) . . . . ?
C1 B3 B7 B12 -62.3(2) . . . . ?
C1 B3 B7 C2 34.23(16) . . . . ?
C1 B3 B8 B4 -38.77(16) . . . . ?
C1 B3 B8 B7 98.86(19) . . . . ?
C1 B3 B8 B9 -1.1(2) . . . . ?
C1 B3 B8 B12 61.8(2) . . . . ?
C1 B3 C2 B6 -33.13(18) . . . . ?
C1 B3 C2 B7 -139.94(19) . . . . ?
C1 B3 C2 B11 -103.3(2) . . . . ?
C1 B4 B5 B6 34.52(17) . . . . ?
C1 B4 B5 B9 135.04(19) . . . . ?
C1 B4 B5 B10 97.7(2) . . . . ?
C1 B4 B8 B3 39.03(17) . . . . ?
C1 B4 B8 B7 1.3(3) . . . . ?
C1 B4 B8 B9 -98.7(2) . . . . ?
C1 B4 B8 B12 -61.4(2) . . . . ?
C1 B4 B9 B5 -38.67(17) . . . . ?
C1 B4 B9 B8 99.9(2) . . . . ?
C1 B4 B9 B10 -1.3(3) . . . . ?
C1 B4 B9 B12 62.2(2) . . . . ?
C1 B5 B6 B10 134.7(2) . . . . ?
C1 B5 B6 B11 97.03(19) . . . . ?
C1 B5 B6 C2 36.32(15) . . . . ?
C1 B5 B9 B4 38.94(17) . . . . ?
C1 B5 B9 B8 2.0(2) . . . . ?
C1 B5 B9 B10 -99.3(2) . . . . ?
C1 B5 B9 B12 -61.8(2) . . . . ?
C1 B5 B10 B6 -39.66(18) . . . . ?
C1 B5 B10 B9 99.3(2) . . . . ?
C1 B5 B10 B11 -1.5(3) . . . . ?
C1 B5 B10 B12 62.0(2) . . . . ?
C1 B6 B10 B5 38.79(17) . . . . ?
C1 B6 B10 B9 2.0(3) . . . . ?
C1 B6 B10 B11 -98.9(2) . . . . ?
C1 B6 B10 B12 -61.6(2) . . . . ?
C1 B6 B11 B7 -1.8(2) . . . . ?
C1 B6 B11 B10 98.96(19) . . . . ?
C1 B6 B11 B12 61.5(2) . . . . ?
C1 B6 B11 C2 -34.39(16) . . . . ?
C1 B6 C2 B3 33.00(18) . . . . ?
C1 B6 C2 B7 103.19(19) . . . . ?
C1 B6 C2 B11 139.55(19) . . . . ?
C1 C3 C4 C11 -177.69(19) . . . . ?
C1 C3 C5 O1 61.7(3) . . . . ?
C1 C3 C5 O2 -118.6(2) . . . . ?
C2 B3 B4 B5 -2.2(2) . . . . ?
C2 B3 B4 B8 99.01(19) . . . . ?
C2 B3 B4 B9 61.2(2) . . . . ?
C2 B3 B4 C1 -36.32(15) . . . . ?
C2 B3 B7 B8 -134.2(2) . . . . ?
C2 B3 B7 B11 -33.05(18) . . . . ?
C2 B3 B7 B12 -96.5(2) . . . . ?
C2 B3 B8 B4 -98.5(2) . . . . ?
C2 B3 B8 B7 39.08(18) . . . . ?
C2 B3 B8 B9 -60.9(2) . . . . ?
C2 B3 B8 B12 2.0(3) . . . . ?
C2 B3 C1 B4 137.12(18) . . . . ?
C2 B3 C1 B5 100.07(19) . . . . ?
C2 B3 C1 B6 32.11(17) . . . . ?
C2 B3 C1 C3 -108.7(2) . . . . ?
C2 B6 B10 B5 98.05(18) . . . . ?
C2 B6 B10 B9 61.2(2) . . . . ?
C2 B6 B10 B11 -39.60(17) . . . . ?
C2 B6 B10 B12 -2.3(2) . . . . ?
C2 B6 B11 B7 32.56(17) . . . . ?
C2 B6 B11 B10 133.35(19) . . . . ?
C2 B6 B11 B12 95.9(2) . . . . ?
C2 B6 C1 B3 -32.16(18) . . . . ?
C2 B6 C1 B4 -99.9(2) . . . . ?
C2 B6 C1 B5 -136.79(19) . . . . ?
C2 B6 C1 C3 108.5(2) . . . . ?
C2 B7 B8 B3 -39.46(18) . . . . ?
C2 B7 B8 B4 -1.9(3) . . . . ?
C2 B7 B8 B9 61.3(2) . . . . ?
C2 B7 B8 B12 98.7(2) . . . . ?
C2 B7 B11 B6 -32.79(17) . . . . ?
C2 B7 B11 B10 -96.0(2) . . . . ?
C2 B7 B11 B12 -133.99(19) . . . . ?
C2 B7 B12 B8 -98.92(19) . . . . ?
C2 B7 B12 B9 -61.2(2) . . . . ?
C2 B7 B12 B10 2.0(2) . . . . ?
C2 B7 B12 B11 39.39(17) . . . . ?
C2 B11 B12 B7 -39.17(18) . . . . ?
C2 B11 B12 B8 -1.9(3) . . . . ?
C2 B11 B12 B9 61.5(3) . . . . ?
C2 B11 B12 B10 98.6(2) . . . . ?
C2 C1 C3 C4 134.0(2) . . . . ?
C2 C1 C3 C5 -43.9(3) . . . . ?
C3 C1 C2 B3 106.8(2) . . . . ?
C3 C1 C2 B6 -107.3(2) . . . . ?
C3 C1 C2 B7 145.1(2) . . . . ?
C3 C1 C2 B11 -145.9(2) . . . . ?
C3 C4 C11 C12 27.8(3) . . . . ?
C3 C4 C11 C16 -153.7(2) . . . . ?
C4 C3 C5 O1 -116.1(3) . . . . ?
C4 C3 C5 O2 63.5(3) . . . . ?
C4 C11 C12 C13 -178.8(2) . . . . ?
C4 C11 C16 C15 178.2(2) . . . . ?
C5 O2 C6 C7 170.3(2) . . . . ?
C5 C3 C4 C11 0.0(3) . . . . ?
C6 O2 C5 O1 5.3(4) . . . . ?
C6 O2 C5 C3 -174.4(2) . . . . ?
C11 C12 C13 C14 -0.2(4) . . . . ?
C12 C11 C16 C15 -3.3(3) . . . . ?
C12 C13 C14 C15 -1.7(3) . . . . ?
C12 C13 C14 C17 178.2(2) . . . . ?
C13 C14 C15 C16 1.1(3) . . . . ?
C14 C15 C16 C11 1.4(3) . . . . ?
C16 C11 C12 C13 2.7(3) . . . . ?
C17 C14 C15 C16 -178.8(2) . . . . ?

_olex2_date_sample_data_collection 2015-05-20
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cpd3f_zheng15cult
_database_code_depnum_ccdc_archive 'CCDC 1432246'
_audit_update_record             
;
2015-10-20 deposited with the CCDC.
2016-08-02 downloaded from the CCDC.
;
_audit_creation_date             2015-09-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H27 B10 N O2'
_chemical_formula_sum            'C15 H27 B10 N O2'
_chemical_formula_weight         361.47
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.3998(3)
_cell_length_b                   11.4524(5)
_cell_length_c                   12.7960(5)
_cell_angle_alpha                101.746(3)
_cell_angle_beta                 102.967(4)
_cell_angle_gamma                101.723(4)
_cell_volume                     998.81(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3829
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      75.2450
_cell_measurement_theta_min      6.1370
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.513
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             380
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0107
_diffrn_reflns_av_unetI/netI     0.0161
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5513
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         67.496
_diffrn_reflns_theta_min         4.727
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3587
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  116.00  178.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  111.0000   60.0000 62

#__ type_ start__ end____ width___ exp.time_
  2 omega   94.00  172.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   45.0000    0.0000 78

#__ type_ start__ end____ width___ exp.time_
  3 omega   80.00  176.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   30.0000  120.0000 96

#__ type_ start__ end____ width___ exp.time_
  4 omega   34.00  115.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703 -111.0000 -120.0000 81

#__ type_ start__ end____ width___ exp.time_
  5 omega   44.00   78.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       40.6953 -125.0000 -180.0000 34

#__ type_ start__ end____ width___ exp.time_
  6 omega   23.00   66.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       40.6953 -125.0000  -60.0000 43

#__ type_ start__ end____ width___ exp.time_
  7 omega    2.00   80.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       40.6953  -99.0000    0.0000 78

#__ type_ start__ end____ width___ exp.time_
  8 omega   26.00  106.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -94.0000    0.0000 80

#__ type_ start__ end____ width___ exp.time_
  9 omega   36.00   84.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -30.0000   90.0000 48

#__ type_ start__ end____ width___ exp.time_
 10 omega   36.00  143.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -77.0000   30.0000 107

#__ type_ start__ end____ width___ exp.time_
 11 omega   36.00   86.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -30.0000 -180.0000 50

#__ type_ start__ end____ width___ exp.time_
 12 omega   33.00   90.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -30.0000  -30.0000 57

#__ type_ start__ end____ width___ exp.time_
 13 omega  -43.00   33.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.6953   37.0000 -150.0000 76

#__ type_ start__ end____ width___ exp.time_
 14 omega -117.00    5.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.6953  -19.0000   30.0000 122
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0957051000
_diffrn_orient_matrix_UB_12      -0.0726035000
_diffrn_orient_matrix_UB_13      0.0750093000
_diffrn_orient_matrix_UB_21      0.1873744000
_diffrn_orient_matrix_UB_22      0.0383817000
_diffrn_orient_matrix_UB_23      -0.0324595000
_diffrn_orient_matrix_UB_31      0.0685836000
_diffrn_orient_matrix_UB_32      0.1162380000
_diffrn_orient_matrix_UB_33      0.0984897000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           0.80
_diffrn_source_power             0.040
_diffrn_source_target            Cu
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3353
_reflns_number_total             3499
_reflns_odcompleteness_completeness 98.25
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.246
_refine_diff_density_min         -0.270
_refine_diff_density_rms         0.036
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         3499
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0384
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0557P)²+0.4103P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0980
_refine_ls_wR_factor_ref         0.0994
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4A), C12(H12A), C13(H13), C15(H15), C16(H16)
2.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C)
2.d Boron cage BH refined with riding coordinates:
 B3(H3), B4(H4), B5(H5), B6(H6), B7(H7), B8(H8), B9(H9), B10(H10), B11(H11),
 B12(H12), C2(H2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.73575(12) 0.58744(8) 0.42775(7) 0.0233(2) Uani 1 1 d . . . . .
O2 O 0.65312(11) 0.68375(7) 0.29400(7) 0.01709(19) Uani 1 1 d . . . . .
N1 N 0.47091(15) 1.02873(9) 0.75768(9) 0.0220(2) Uani 1 1 d . . . . .
B3 B 0.13524(19) 0.33044(12) 0.24939(11) 0.0162(3) Uani 1 1 d . . . . .
H3 H 0.0812 0.3333 0.3247 0.019 Uiso 1 1 calc R . . . .
B4 B 0.08229(18) 0.42490(12) 0.15780(11) 0.0159(3) Uani 1 1 d . . . . .
H4 H -0.0097 0.4898 0.1718 0.019 Uiso 1 1 calc R . . . .
B5 B 0.28378(19) 0.46401(12) 0.10497(11) 0.0162(3) Uani 1 1 d . . . . .
H5 H 0.3242 0.5545 0.0842 0.019 Uiso 1 1 calc R . . . .
B6 B 0.46088(19) 0.39320(12) 0.16386(11) 0.0169(3) Uani 1 1 d . . . . .
H6 H 0.6185 0.4368 0.1834 0.020 Uiso 1 1 calc R . . . .
B7 B 0.16229(19) 0.19119(12) 0.17037(11) 0.0181(3) Uani 1 1 d . . . . .
H7 H 0.1238 0.1016 0.1928 0.022 Uiso 1 1 calc R . . . .
B8 B -0.01494(19) 0.26213(12) 0.11222(11) 0.0173(3) Uani 1 1 d . . . . .
H8 H -0.1722 0.2191 0.0954 0.021 Uiso 1 1 calc R . . . .
B9 B 0.07740(19) 0.34389(12) 0.02239(11) 0.0168(3) Uani 1 1 d . . . . .
H9 H -0.0193 0.3543 -0.0542 0.020 Uiso 1 1 calc R . . . .
B10 B 0.31272(19) 0.32519(12) 0.02674(11) 0.0175(3) Uani 1 1 d . . . . .
H10 H 0.3720 0.3236 -0.0466 0.021 Uiso 1 1 calc R . . . .
B11 B 0.36348(19) 0.23025(12) 0.11819(11) 0.0184(3) Uani 1 1 d . . . . .
H11 H 0.4573 0.1660 0.1066 0.022 Uiso 1 1 calc R . . . .
B12 B 0.12692(19) 0.19952(12) 0.03007(11) 0.0173(3) Uani 1 1 d . . . . .
H12 H 0.0633 0.1151 -0.0413 0.021 Uiso 1 1 calc R . . . .
C1 C 0.31211(16) 0.44803(10) 0.23765(9) 0.0141(2) Uani 1 1 d . . . . .
C2 C 0.35604(17) 0.31143(10) 0.24285(9) 0.0164(2) Uani 1 1 d . . . . .
H2 H 0.4527 0.3011 0.3195 0.020 Uiso 1 1 calc R . . . .
C3 C 0.40297(16) 0.55654(10) 0.33754(9) 0.0154(2) Uani 1 1 d . . . . .
C4 C 0.29840(17) 0.59959(11) 0.40175(9) 0.0164(2) Uani 1 1 d . . . . .
H4A H 0.1702 0.5508 0.3847 0.020 Uiso 1 1 calc R . . . .
C5 C 0.61567(16) 0.61035(10) 0.36017(9) 0.0155(2) Uani 1 1 d . . . . .
C6 C 0.85574(17) 0.73653(12) 0.30532(11) 0.0216(3) Uani 1 1 d . . . . .
H6A H 0.8703 0.7532 0.2343 0.026 Uiso 1 1 calc R . . . .
H6B H 0.9298 0.6765 0.3222 0.026 Uiso 1 1 calc R . . . .
C7 C 0.93418(18) 0.85492(12) 0.39676(11) 0.0257(3) Uani 1 1 d . . . . .
H7A H 0.8571 0.9129 0.3817 0.039 Uiso 1 1 calc GR . . . .
H7B H 1.0678 0.8915 0.4001 0.039 Uiso 1 1 calc GR . . . .
H7C H 0.9286 0.8373 0.4680 0.039 Uiso 1 1 calc GR . . . .
C11 C 0.35142(16) 0.71014(11) 0.49395(9) 0.0159(2) Uani 1 1 d . . . . .
C12 C 0.23394(16) 0.72093(11) 0.56525(10) 0.0167(2) Uani 1 1 d . . . . .
H12A H 0.1238 0.6551 0.5531 0.020 Uiso 1 1 calc R . . . .
C13 C 0.27231(17) 0.82394(11) 0.65280(10) 0.0178(3) Uani 1 1 d . . . . .
H13 H 0.1899 0.8267 0.7000 0.021 Uiso 1 1 calc R . . . .
C14 C 0.43243(17) 0.92517(11) 0.67306(9) 0.0164(2) Uani 1 1 d . . . . .
C15 C 0.54920(17) 0.91475(11) 0.60023(10) 0.0188(3) Uani 1 1 d . . . . .
H15 H 0.6581 0.9809 0.6110 0.023 Uiso 1 1 calc R . . . .
C16 C 0.50949(18) 0.81129(11) 0.51402(10) 0.0188(3) Uani 1 1 d . . . . .
H16 H 0.5915 0.8081 0.4666 0.023 Uiso 1 1 calc R . . . .
C17 C 0.3530(2) 1.03645(12) 0.83389(11) 0.0237(3) Uani 1 1 d . . . . .
H17A H 0.2187 1.0219 0.7920 0.036 Uiso 1 1 calc GR . . . .
H17B H 0.3965 1.1188 0.8859 0.036 Uiso 1 1 calc GR . . . .
H17C H 0.3640 0.9739 0.8754 0.036 Uiso 1 1 calc GR . . . .
C18 C 0.64429(18) 1.12787(11) 0.78162(11) 0.0236(3) Uani 1 1 d . . . . .
H18A H 0.7573 1.0955 0.7984 0.035 Uiso 1 1 calc GR . . . .
H18B H 0.6497 1.1935 0.8457 0.035 Uiso 1 1 calc GR . . . .
H18C H 0.6426 1.1614 0.7169 0.035 Uiso 1 1 calc GR . . . .


_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
O1 C5 1.2036(15) . ?
O2 C5 1.3419(14) . ?
O2 C6 1.4604(14) . ?
N1 C14 1.3645(15) . ?
N1 C17 1.4486(16) . ?
N1 C18 1.4557(16) . ?
B3 B4 1.7832(18) . ?
B3 B7 1.7804(18) . ?
B3 B8 1.7720(18) . ?
B3 C1 1.7330(16) . ?
B3 C2 1.7095(17) . ?
B4 B5 1.7846(18) . ?
B4 B8 1.7768(18) . ?
B4 B9 1.7800(18) . ?
B4 C1 1.7127(16) . ?
B5 B6 1.7833(18) . ?
B5 B9 1.7809(18) . ?
B5 B10 1.7783(18) . ?
B5 C1 1.7153(16) . ?
B6 B10 1.7665(18) . ?
B6 B11 1.7788(18) . ?
B6 C1 1.7332(16) . ?
B6 C2 1.7154(17) . ?
B7 B8 1.7818(19) . ?
B7 B11 1.7775(19) . ?
B7 B12 1.7803(18) . ?
B7 C2 1.7008(17) . ?
B8 B9 1.7877(19) . ?
B8 B12 1.7931(18) . ?
B9 B10 1.7872(18) . ?
B9 B12 1.7815(18) . ?
B10 B11 1.7831(19) . ?
B10 B12 1.7918(19) . ?
B11 B12 1.7781(19) . ?
B11 C2 1.6935(17) . ?
C1 C2 1.6724(15) . ?
C1 C3 1.5028(15) . ?
C3 C4 1.3387(17) . ?
C3 C5 1.5066(16) . ?
C4 C11 1.4598(16) . ?
C6 C7 1.5079(18) . ?
C11 C12 1.3990(16) . ?
C11 C16 1.4033(17) . ?
C12 C13 1.3821(16) . ?
C13 C14 1.4131(17) . ?
C14 C15 1.4097(17) . ?
C15 C16 1.3741(17) . ?

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
C5 O2 C6 116.23(9) . . ?
C14 N1 C17 120.81(10) . . ?
C14 N1 C18 120.67(10) . . ?
C17 N1 C18 118.12(10) . . ?
B7 B3 B4 108.05(9) . . ?
B8 B3 B4 59.97(7) . . ?
B8 B3 B7 60.21(7) . . ?
C1 B3 B4 58.28(7) . . ?
C1 B3 B7 105.65(9) . . ?
C1 B3 B8 105.04(9) . . ?
C2 B3 B4 104.54(9) . . ?
C2 B3 B7 58.29(7) . . ?
C2 B3 B8 104.46(9) . . ?
C2 B3 C1 58.12(7) . . ?
B3 B4 B5 108.10(9) . . ?
B8 B4 B3 59.70(7) . . ?
B8 B4 B5 108.39(9) . . ?
B8 B4 B9 60.35(7) . . ?
B9 B4 B3 107.86(9) . . ?
B9 B4 B5 59.95(7) . . ?
C1 B4 B3 59.39(7) . . ?
C1 B4 B5 58.70(7) . . ?
C1 B4 B8 105.70(9) . . ?
C1 B4 B9 105.20(9) . . ?
B6 B5 B4 107.83(9) . . ?
B9 B5 B4 59.90(7) . . ?
B9 B5 B6 107.63(9) . . ?
B10 B5 B4 108.10(9) . . ?
B10 B5 B6 59.47(7) . . ?
B10 B5 B9 60.28(7) . . ?
C1 B5 B4 58.56(7) . . ?
C1 B5 B6 59.35(7) . . ?
C1 B5 B9 105.05(9) . . ?
C1 B5 B10 105.40(9) . . ?
B10 B6 B5 60.12(7) . . ?
B10 B6 B11 60.39(7) . . ?
B11 B6 B5 108.19(9) . . ?
C1 B6 B5 58.37(7) . . ?
C1 B6 B10 105.15(9) . . ?
C1 B6 B11 105.30(9) . . ?
C2 B6 B5 104.58(9) . . ?
C2 B6 B10 104.44(9) . . ?
C2 B6 B11 57.95(7) . . ?
C2 B6 C1 58.01(7) . . ?
B3 B7 B8 59.66(7) . . ?
B3 B7 B12 108.01(9) . . ?
B11 B7 B3 107.79(9) . . ?
B11 B7 B8 108.18(9) . . ?
B11 B7 B12 59.97(7) . . ?
B12 B7 B8 60.45(7) . . ?
C2 B7 B3 58.77(7) . . ?
C2 B7 B8 104.40(9) . . ?
C2 B7 B11 58.22(7) . . ?
C2 B7 B12 104.26(9) . . ?
B3 B8 B4 60.33(7) . . ?
B3 B8 B7 60.13(7) . . ?
B3 B8 B9 108.02(9) . . ?
B3 B8 B12 107.81(9) . . ?
B4 B8 B7 108.27(9) . . ?
B4 B8 B9 59.92(7) . . ?
B4 B8 B12 107.74(9) . . ?
B7 B8 B9 107.63(9) . . ?
B7 B8 B12 59.74(7) . . ?
B9 B8 B12 59.67(7) . . ?
B4 B9 B5 60.16(7) . . ?
B4 B9 B8 59.74(7) . . ?
B4 B9 B10 107.91(9) . . ?
B4 B9 B12 108.11(9) . . ?
B5 B9 B8 108.07(9) . . ?
B5 B9 B10 59.79(7) . . ?
B5 B9 B12 108.24(9) . . ?
B10 B9 B8 108.31(9) . . ?
B12 B9 B8 60.31(7) . . ?
B12 B9 B10 60.28(7) . . ?
B5 B10 B9 59.93(7) . . ?
B5 B10 B11 108.22(9) . . ?
B5 B10 B12 107.90(9) . . ?
B6 B10 B5 60.41(7) . . ?
B6 B10 B9 108.09(9) . . ?
B6 B10 B11 60.15(7) . . ?
B6 B10 B12 107.99(9) . . ?
B9 B10 B12 59.70(7) . . ?
B11 B10 B9 107.43(9) . . ?
B11 B10 B12 59.66(7) . . ?
B6 B11 B10 59.46(7) . . ?
B7 B11 B6 108.46(9) . . ?
B7 B11 B10 108.45(9) . . ?
B7 B11 B12 60.09(7) . . ?
B12 B11 B6 108.05(9) . . ?
B12 B11 B10 60.42(7) . . ?
C2 B11 B6 59.15(7) . . ?
C2 B11 B7 58.62(7) . . ?
C2 B11 B10 104.65(9) . . ?
C2 B11 B12 104.67(9) . . ?
B7 B12 B8 59.82(7) . . ?
B7 B12 B9 107.96(9) . . ?
B7 B12 B10 107.93(9) . . ?
B9 B12 B8 60.01(7) . . ?
B9 B12 B10 60.02(7) . . ?
B10 B12 B8 107.87(9) . . ?
B11 B12 B7 59.93(7) . . ?
B11 B12 B8 107.66(9) . . ?
B11 B12 B9 107.90(9) . . ?
B11 B12 B10 59.93(7) . . ?
B3 C1 B6 112.66(9) . . ?
B4 C1 B3 62.33(7) . . ?
B4 C1 B5 62.75(7) . . ?
B4 C1 B6 113.60(9) . . ?
B5 C1 B3 113.78(9) . . ?
B5 C1 B6 62.28(7) . . ?
C2 C1 B3 60.23(7) . . ?
C2 C1 B4 109.40(8) . . ?
C2 C1 B5 109.60(8) . . ?
C2 C1 B6 60.46(7) . . ?
C3 C1 B3 116.99(9) . . ?
C3 C1 B4 121.47(9) . . ?
C3 C1 B5 121.78(9) . . ?
C3 C1 B6 117.69(9) . . ?
C3 C1 C2 119.09(9) . . ?
B3 C2 B6 114.75(9) . . ?
B7 C2 B3 62.94(7) . . ?
B7 C2 B6 115.26(9) . . ?
B11 C2 B3 115.28(9) . . ?
B11 C2 B6 62.90(7) . . ?
B11 C2 B7 63.15(8) . . ?
C1 C2 B3 61.64(7) . . ?
C1 C2 B6 61.52(7) . . ?
C1 C2 B7 112.19(9) . . ?
C1 C2 B11 112.09(9) . . ?
C1 C3 C5 115.76(9) . . ?
C4 C3 C1 120.88(10) . . ?
C4 C3 C5 123.36(10) . . ?
C3 C4 C11 129.84(11) . . ?
O1 C5 O2 124.80(11) . . ?
O1 C5 C3 123.61(10) . . ?
O2 C5 C3 111.57(9) . . ?
O2 C6 C7 110.71(10) . . ?
C12 C11 C4 119.01(10) . . ?
C12 C11 C16 116.47(10) . . ?
C16 C11 C4 124.45(10) . . ?
C13 C12 C11 122.38(11) . . ?
C12 C13 C14 120.89(11) . . ?
N1 C14 C13 121.86(11) . . ?
N1 C14 C15 121.50(11) . . ?
C15 C14 C13 116.63(10) . . ?
C16 C15 C14 121.68(11) . . ?
C15 C16 C11 121.95(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C14 C15 C16 -179.13(11) . . . . ?
B3 B4 B5 B6 0.14(12) . . . . ?
B3 B4 B5 B9 100.59(10) . . . . ?
B3 B4 B5 B10 62.99(11) . . . . ?
B3 B4 B5 C1 -34.34(8) . . . . ?
B3 B4 B8 B7 -37.65(9) . . . . ?
B3 B4 B8 B9 -137.85(9) . . . . ?
B3 B4 B8 B12 -100.80(10) . . . . ?
B3 B4 B9 B5 -100.99(9) . . . . ?
B3 B4 B9 B8 37.50(8) . . . . ?
B3 B4 B9 B10 -63.66(11) . . . . ?
B3 B4 B9 B12 0.07(12) . . . . ?
B3 B4 C1 B5 141.46(9) . . . . ?
B3 B4 C1 B6 104.21(10) . . . . ?
B3 B4 C1 C2 38.83(8) . . . . ?
B3 B4 C1 C3 -106.25(11) . . . . ?
B3 B7 B8 B4 37.73(9) . . . . ?
B3 B7 B8 B9 101.05(10) . . . . ?
B3 B7 B8 B12 138.04(9) . . . . ?
B3 B7 B11 B6 -0.28(12) . . . . ?
B3 B7 B11 B10 -63.32(11) . . . . ?
B3 B7 B11 B12 -100.93(10) . . . . ?
B3 B7 B11 C2 32.93(8) . . . . ?
B3 B7 B12 B8 -37.36(9) . . . . ?
B3 B7 B12 B9 -0.14(12) . . . . ?
B3 B7 B12 B10 63.29(11) . . . . ?
B3 B7 B12 B11 100.56(10) . . . . ?
B3 B7 C2 B6 -106.19(10) . . . . ?
B3 B7 C2 B11 -142.75(9) . . . . ?
B3 B7 C2 C1 -38.34(9) . . . . ?
B3 B8 B9 B4 -37.81(8) . . . . ?
B3 B8 B9 B5 -0.61(12) . . . . ?
B3 B8 B9 B10 62.68(11) . . . . ?
B3 B8 B9 B12 100.51(10) . . . . ?
B3 B8 B12 B7 37.52(9) . . . . ?
B3 B8 B12 B9 -100.86(10) . . . . ?
B3 B8 B12 B10 -63.25(11) . . . . ?
B3 B8 B12 B11 0.02(12) . . . . ?
B3 C1 C2 B6 146.52(9) . . . . ?
B3 C1 C2 B7 38.88(9) . . . . ?
B3 C1 C2 B11 107.73(10) . . . . ?
B3 C1 C3 C4 -37.41(15) . . . . ?
B3 C1 C3 C5 141.70(10) . . . . ?
B4 B3 B7 B8 -37.52(9) . . . . ?
B4 B3 B7 B11 63.55(11) . . . . ?
B4 B3 B7 B12 0.19(12) . . . . ?
B4 B3 B7 C2 96.26(9) . . . . ?
B4 B3 B8 B7 138.02(9) . . . . ?
B4 B3 B8 B9 37.63(8) . . . . ?
B4 B3 B8 B12 100.68(10) . . . . ?
B4 B3 C1 B5 -37.25(9) . . . . ?
B4 B3 C1 B6 -105.72(10) . . . . ?
B4 B3 C1 C2 -137.05(9) . . . . ?
B4 B3 C1 C3 113.23(10) . . . . ?
B4 B3 C2 B6 4.51(12) . . . . ?
B4 B3 C2 B7 -102.48(9) . . . . ?
B4 B3 C2 B11 -65.80(11) . . . . ?
B4 B3 C2 C1 36.78(8) . . . . ?
B4 B5 B6 B10 100.91(10) . . . . ?
B4 B5 B6 B11 62.96(11) . . . . ?
B4 B5 B6 C1 -34.16(8) . . . . ?
B4 B5 B6 C2 2.41(11) . . . . ?
B4 B5 B9 B8 -37.02(9) . . . . ?
B4 B5 B9 B10 -138.11(9) . . . . ?
B4 B5 B9 B12 -100.86(10) . . . . ?
B4 B5 B10 B6 -100.44(10) . . . . ?
B4 B5 B10 B9 37.42(8) . . . . ?
B4 B5 B10 B11 -62.59(11) . . . . ?
B4 B5 B10 B12 0.50(12) . . . . ?
B4 B5 C1 B3 37.08(9) . . . . ?
B4 B5 C1 B6 141.20(9) . . . . ?
B4 B5 C1 C2 102.31(9) . . . . ?
B4 B5 C1 C3 -111.82(11) . . . . ?
B4 B8 B9 B5 37.21(8) . . . . ?
B4 B8 B9 B10 100.49(9) . . . . ?
B4 B8 B9 B12 138.33(9) . . . . ?
B4 B8 B12 B7 101.21(10) . . . . ?
B4 B8 B12 B9 -37.16(8) . . . . ?
B4 B8 B12 B10 0.45(12) . . . . ?
B4 B8 B12 B11 63.71(11) . . . . ?
B4 B9 B10 B5 -37.49(9) . . . . ?
B4 B9 B10 B6 0.37(12) . . . . ?
B4 B9 B10 B11 63.87(11) . . . . ?
B4 B9 B10 B12 101.05(10) . . . . ?
B4 B9 B12 B7 0.04(12) . . . . ?
B4 B9 B12 B8 37.17(8) . . . . ?
B4 B9 B12 B10 -100.71(10) . . . . ?
B4 B9 B12 B11 -63.29(11) . . . . ?
B4 C1 C2 B3 -39.77(8) . . . . ?
B4 C1 C2 B6 106.75(9) . . . . ?
B4 C1 C2 B7 -0.89(12) . . . . ?
B4 C1 C2 B11 67.96(11) . . . . ?
B4 C1 C3 C4 35.18(16) . . . . ?
B4 C1 C3 C5 -145.71(10) . . . . ?
B5 B4 B8 B3 100.66(10) . . . . ?
B5 B4 B8 B7 63.01(11) . . . . ?
B5 B4 B8 B9 -37.20(9) . . . . ?
B5 B4 B8 B12 -0.14(12) . . . . ?
B5 B4 B9 B8 138.49(9) . . . . ?
B5 B4 B9 B10 37.33(9) . . . . ?
B5 B4 B9 B12 101.06(10) . . . . ?
B5 B4 C1 B3 -141.46(9) . . . . ?
B5 B4 C1 B6 -37.25(9) . . . . ?
B5 B4 C1 C2 -102.63(9) . . . . ?
B5 B4 C1 C3 112.29(11) . . . . ?
B5 B6 B10 B9 -37.65(9) . . . . ?
B5 B6 B10 B11 -137.78(9) . . . . ?
B5 B6 B10 B12 -100.79(10) . . . . ?
B5 B6 B11 B7 -63.14(11) . . . . ?
B5 B6 B11 B10 37.83(8) . . . . ?
B5 B6 B11 B12 0.49(12) . . . . ?
B5 B6 B11 C2 -96.14(9) . . . . ?
B5 B6 C1 B3 105.91(10) . . . . ?
B5 B6 C1 B4 37.43(9) . . . . ?
B5 B6 C1 C2 137.17(9) . . . . ?
B5 B6 C1 C3 -113.33(11) . . . . ?
B5 B6 C2 B3 -4.42(12) . . . . ?
B5 B6 C2 B7 65.92(11) . . . . ?
B5 B6 C2 B11 102.57(9) . . . . ?
B5 B6 C2 C1 -36.73(8) . . . . ?
B5 B9 B10 B6 37.86(9) . . . . ?
B5 B9 B10 B11 101.36(10) . . . . ?
B5 B9 B10 B12 138.54(9) . . . . ?
B5 B9 B12 B7 63.72(11) . . . . ?
B5 B9 B12 B8 100.85(10) . . . . ?
B5 B9 B12 B10 -37.04(8) . . . . ?
B5 B9 B12 B11 0.38(12) . . . . ?
B5 B10 B11 B6 -37.97(9) . . . . ?
B5 B10 B11 B7 63.03(11) . . . . ?
B5 B10 B11 B12 100.49(10) . . . . ?
B5 B10 B11 C2 1.72(12) . . . . ?
B5 B10 B12 B7 -63.79(11) . . . . ?
B5 B10 B12 B8 -0.59(12) . . . . ?
B5 B10 B12 B9 37.02(8) . . . . ?
B5 B10 B12 B11 -101.05(10) . . . . ?
B5 C1 C2 B3 -106.82(9) . . . . ?
B5 C1 C2 B6 39.70(8) . . . . ?
B5 C1 C2 B7 -67.94(11) . . . . ?
B5 C1 C2 B11 0.91(12) . . . . ?
B5 C1 C3 C4 110.56(13) . . . . ?
B5 C1 C3 C5 -70.33(13) . . . . ?
B6 B5 B9 B4 100.78(10) . . . . ?
B6 B5 B9 B8 63.76(11) . . . . ?
B6 B5 B9 B10 -37.33(8) . . . . ?
B6 B5 B9 B12 -0.08(12) . . . . ?
B6 B5 B10 B9 137.86(9) . . . . ?
B6 B5 B10 B11 37.85(9) . . . . ?
B6 B5 B10 B12 100.94(10) . . . . ?
B6 B5 C1 B3 -104.12(10) . . . . ?
B6 B5 C1 B4 -141.20(9) . . . . ?
B6 B5 C1 C2 -38.89(8) . . . . ?
B6 B5 C1 C3 106.98(11) . . . . ?
B6 B10 B11 B7 101.00(10) . . . . ?
B6 B10 B11 B12 138.46(9) . . . . ?
B6 B10 B11 C2 39.69(8) . . . . ?
B6 B10 B12 B7 0.06(12) . . . . ?
B6 B10 B12 B8 63.26(11) . . . . ?
B6 B10 B12 B9 100.87(10) . . . . ?
B6 B10 B12 B11 -37.21(9) . . . . ?
B6 B11 B12 B7 -101.35(10) . . . . ?
B6 B11 B12 B8 -63.90(11) . . . . ?
B6 B11 B12 B9 -0.54(12) . . . . ?
B6 B11 B12 B10 36.92(9) . . . . ?
B6 B11 C2 B3 106.17(10) . . . . ?
B6 B11 C2 B7 142.77(9) . . . . ?
B6 B11 C2 C1 38.21(9) . . . . ?
B6 C1 C2 B3 -146.52(9) . . . . ?
B6 C1 C2 B7 -107.64(10) . . . . ?
B6 C1 C2 B11 -38.79(9) . . . . ?
B6 C1 C3 C4 -176.47(10) . . . . ?
B6 C1 C3 C5 2.64(14) . . . . ?
B7 B3 B4 B5 -63.53(11) . . . . ?
B7 B3 B4 B8 37.62(9) . . . . ?
B7 B3 B4 B9 -0.16(12) . . . . ?
B7 B3 B4 C1 -97.59(9) . . . . ?
B7 B3 B8 B4 -138.02(9) . . . . ?
B7 B3 B8 B9 -100.39(10) . . . . ?
B7 B3 B8 B12 -37.34(9) . . . . ?
B7 B3 C1 B4 101.84(9) . . . . ?
B7 B3 C1 B5 64.59(11) . . . . ?
B7 B3 C1 B6 -3.88(12) . . . . ?
B7 B3 C1 C2 -35.22(8) . . . . ?
B7 B3 C1 C3 -144.93(10) . . . . ?
B7 B3 C2 B6 106.98(10) . . . . ?
B7 B3 C2 B11 36.67(9) . . . . ?
B7 B3 C2 C1 139.25(9) . . . . ?
B7 B8 B9 B4 -101.31(10) . . . . ?
B7 B8 B9 B5 -64.11(11) . . . . ?
B7 B8 B9 B10 -0.82(12) . . . . ?
B7 B8 B9 B12 37.01(8) . . . . ?
B7 B8 B12 B9 -138.37(9) . . . . ?
B7 B8 B12 B10 -100.76(10) . . . . ?
B7 B8 B12 B11 -37.50(9) . . . . ?
B7 B11 B12 B8 37.45(9) . . . . ?
B7 B11 B12 B9 100.81(10) . . . . ?
B7 B11 B12 B10 138.27(9) . . . . ?
B7 B11 C2 B3 -36.59(9) . . . . ?
B7 B11 C2 B6 -142.77(9) . . . . ?
B7 B11 C2 C1 -104.55(10) . . . . ?
B8 B3 B4 B5 -101.16(10) . . . . ?
B8 B3 B4 B9 -37.78(8) . . . . ?
B8 B3 B4 C1 -135.22(9) . . . . ?
B8 B3 B7 B11 101.07(10) . . . . ?
B8 B3 B7 B12 37.70(9) . . . . ?
B8 B3 B7 C2 133.78(10) . . . . ?
B8 B3 C1 B4 39.16(8) . . . . ?
B8 B3 C1 B5 1.91(12) . . . . ?
B8 B3 C1 B6 -66.56(11) . . . . ?
B8 B3 C1 C2 -97.89(9) . . . . ?
B8 B3 C1 C3 152.39(9) . . . . ?
B8 B3 C2 B6 66.66(11) . . . . ?
B8 B3 C2 B7 -40.32(9) . . . . ?
B8 B3 C2 B11 -3.65(12) . . . . ?
B8 B3 C2 C1 98.93(9) . . . . ?
B8 B4 B5 B6 -63.08(11) . . . . ?
B8 B4 B5 B9 37.37(9) . . . . ?
B8 B4 B5 B10 -0.22(12) . . . . ?
B8 B4 B5 C1 -97.56(9) . . . . ?
B8 B4 B9 B5 -138.49(9) . . . . ?
B8 B4 B9 B10 -101.16(10) . . . . ?
B8 B4 B9 B12 -37.43(8) . . . . ?
B8 B4 C1 B3 -39.18(8) . . . . ?
B8 B4 C1 B5 102.28(10) . . . . ?
B8 B4 C1 B6 65.03(11) . . . . ?
B8 B4 C1 C2 -0.35(11) . . . . ?
B8 B4 C1 C3 -145.43(10) . . . . ?
B8 B7 B11 B6 62.79(11) . . . . ?
B8 B7 B11 B10 -0.25(12) . . . . ?
B8 B7 B11 B12 -37.86(9) . . . . ?
B8 B7 B11 C2 96.00(9) . . . . ?
B8 B7 B12 B9 37.22(9) . . . . ?
B8 B7 B12 B10 100.65(10) . . . . ?
B8 B7 B12 B11 137.91(9) . . . . ?
B8 B7 C2 B3 40.04(8) . . . . ?
B8 B7 C2 B6 -66.15(11) . . . . ?
B8 B7 C2 B11 -102.71(10) . . . . ?
B8 B7 C2 C1 1.70(12) . . . . ?
B8 B9 B10 B5 -100.69(10) . . . . ?
B8 B9 B10 B6 -62.83(11) . . . . ?
B8 B9 B10 B11 0.67(12) . . . . ?
B8 B9 B10 B12 37.85(8) . . . . ?
B8 B9 B12 B7 -37.13(9) . . . . ?
B8 B9 B12 B10 -137.89(9) . . . . ?
B8 B9 B12 B11 -100.47(10) . . . . ?
B9 B4 B5 B6 -100.44(10) . . . . ?
B9 B4 B5 B10 -37.59(9) . . . . ?
B9 B4 B5 C1 -134.93(9) . . . . ?
B9 B4 B8 B3 137.85(9) . . . . ?
B9 B4 B8 B7 100.21(10) . . . . ?
B9 B4 B8 B12 37.05(8) . . . . ?
B9 B4 C1 B3 -102.04(9) . . . . ?
B9 B4 C1 B5 39.42(8) . . . . ?
B9 B4 C1 B6 2.17(12) . . . . ?
B9 B4 C1 C2 -63.21(11) . . . . ?
B9 B4 C1 C3 151.71(10) . . . . ?
B9 B5 B6 B10 37.69(9) . . . . ?
B9 B5 B6 B11 -0.26(12) . . . . ?
B9 B5 B6 C1 -97.37(9) . . . . ?
B9 B5 B6 C2 -60.80(11) . . . . ?
B9 B5 B10 B6 -137.86(9) . . . . ?
B9 B5 B10 B11 -100.01(10) . . . . ?
B9 B5 B10 B12 -36.92(8) . . . . ?
B9 B5 C1 B3 -2.28(12) . . . . ?
B9 B5 C1 B4 -39.36(8) . . . . ?
B9 B5 C1 B6 101.84(9) . . . . ?
B9 B5 C1 C2 62.95(11) . . . . ?
B9 B5 C1 C3 -151.18(10) . . . . ?
B9 B8 B12 B7 138.37(9) . . . . ?
B9 B8 B12 B10 37.61(9) . . . . ?
B9 B8 B12 B11 100.88(10) . . . . ?
B9 B10 B11 B6 -101.25(10) . . . . ?
B9 B10 B11 B7 -0.26(12) . . . . ?
B9 B10 B11 B12 37.21(8) . . . . ?
B9 B10 B11 C2 -61.57(11) . . . . ?
B9 B10 B12 B7 -100.81(10) . . . . ?
B9 B10 B12 B8 -37.61(8) . . . . ?
B9 B10 B12 B11 -138.07(9) . . . . ?
B10 B5 B6 B11 -37.95(9) . . . . ?
B10 B5 B6 C1 -135.07(9) . . . . ?
B10 B5 B6 C2 -98.49(9) . . . . ?
B10 B5 B9 B4 138.11(9) . . . . ?
B10 B5 B9 B8 101.09(10) . . . . ?
B10 B5 B9 B12 37.25(9) . . . . ?
B10 B5 C1 B3 -65.00(11) . . . . ?
B10 B5 C1 B4 -102.08(9) . . . . ?
B10 B5 C1 B6 39.13(8) . . . . ?
B10 B5 C1 C2 0.23(11) . . . . ?
B10 B5 C1 C3 146.10(10) . . . . ?
B10 B6 B11 B7 -100.98(10) . . . . ?
B10 B6 B11 B12 -37.34(9) . . . . ?
B10 B6 B11 C2 -133.97(9) . . . . ?
B10 B6 C1 B3 66.53(11) . . . . ?
B10 B6 C1 B4 -1.95(12) . . . . ?
B10 B6 C1 B5 -39.38(8) . . . . ?
B10 B6 C1 C2 97.79(9) . . . . ?
B10 B6 C1 C3 -152.72(10) . . . . ?
B10 B6 C2 B3 -66.75(11) . . . . ?
B10 B6 C2 B7 3.60(12) . . . . ?
B10 B6 C2 B11 40.25(8) . . . . ?
B10 B6 C2 C1 -99.06(9) . . . . ?
B10 B9 B12 B7 100.76(10) . . . . ?
B10 B9 B12 B8 137.89(9) . . . . ?
B10 B9 B12 B11 37.42(9) . . . . ?
B10 B11 B12 B7 -138.27(9) . . . . ?
B10 B11 B12 B8 -100.82(10) . . . . ?
B10 B11 B12 B9 -37.46(9) . . . . ?
B10 B11 C2 B3 66.33(11) . . . . ?
B10 B11 C2 B6 -39.84(8) . . . . ?
B10 B11 C2 B7 102.92(10) . . . . ?
B10 B11 C2 C1 -1.63(12) . . . . ?
B11 B6 B10 B5 137.78(9) . . . . ?
B11 B6 B10 B9 100.13(10) . . . . ?
B11 B6 B10 B12 36.99(9) . . . . ?
B11 B6 C1 B3 3.70(12) . . . . ?
B11 B6 C1 B4 -64.78(11) . . . . ?
B11 B6 C1 B5 -102.21(10) . . . . ?
B11 B6 C1 C2 34.96(8) . . . . ?
B11 B6 C1 C3 144.45(10) . . . . ?
B11 B6 C2 B3 -106.99(10) . . . . ?
B11 B6 C2 B7 -36.65(9) . . . . ?
B11 B6 C2 C1 -139.30(9) . . . . ?
B11 B7 B8 B3 -100.39(10) . . . . ?
B11 B7 B8 B4 -62.66(11) . . . . ?
B11 B7 B8 B9 0.66(12) . . . . ?
B11 B7 B8 B12 37.65(9) . . . . ?
B11 B7 B12 B8 -137.91(9) . . . . ?
B11 B7 B12 B9 -100.70(10) . . . . ?
B11 B7 B12 B10 -37.26(9) . . . . ?
B11 B7 C2 B3 142.75(9) . . . . ?
B11 B7 C2 B6 36.55(9) . . . . ?
B11 B7 C2 C1 104.41(10) . . . . ?
B11 B10 B12 B7 37.26(9) . . . . ?
B11 B10 B12 B8 100.46(10) . . . . ?
B11 B10 B12 B9 138.07(9) . . . . ?
B12 B7 B8 B3 -138.04(9) . . . . ?
B12 B7 B8 B4 -100.31(10) . . . . ?
B12 B7 B8 B9 -36.98(8) . . . . ?
B12 B7 B11 B6 100.65(10) . . . . ?
B12 B7 B11 B10 37.61(9) . . . . ?
B12 B7 B11 C2 133.85(9) . . . . ?
B12 B7 C2 B3 102.65(10) . . . . ?
B12 B7 C2 B6 -3.55(12) . . . . ?
B12 B7 C2 B11 -40.10(8) . . . . ?
B12 B7 C2 C1 64.31(11) . . . . ?
B12 B8 B9 B4 -138.33(9) . . . . ?
B12 B8 B9 B5 -101.12(10) . . . . ?
B12 B8 B9 B10 -37.84(8) . . . . ?
B12 B9 B10 B5 -138.54(9) . . . . ?
B12 B9 B10 B6 -100.68(10) . . . . ?
B12 B9 B10 B11 -37.19(8) . . . . ?
B12 B10 B11 B6 -138.46(9) . . . . ?
B12 B10 B11 B7 -37.47(9) . . . . ?
B12 B10 B11 C2 -98.77(10) . . . . ?
B12 B11 C2 B3 3.66(12) . . . . ?
B12 B11 C2 B6 -102.52(10) . . . . ?
B12 B11 C2 B7 40.25(9) . . . . ?
B12 B11 C2 C1 -64.30(11) . . . . ?
C1 B3 B4 B5 34.06(8) . . . . ?
C1 B3 B4 B8 135.22(9) . . . . ?
C1 B3 B4 B9 97.43(9) . . . . ?
C1 B3 B7 B8 -98.64(9) . . . . ?
C1 B3 B7 B11 2.43(12) . . . . ?
C1 B3 B7 B12 -60.93(11) . . . . ?
C1 B3 B7 C2 35.14(8) . . . . ?
C1 B3 B8 B4 -38.35(8) . . . . ?
C1 B3 B8 B7 99.67(9) . . . . ?
C1 B3 B8 B9 -0.72(11) . . . . ?
C1 B3 B8 B12 62.33(11) . . . . ?
C1 B3 C2 B6 -32.27(9) . . . . ?
C1 B3 C2 B7 -139.25(9) . . . . ?
C1 B3 C2 B11 -102.58(10) . . . . ?
C1 B4 B5 B6 34.49(8) . . . . ?
C1 B4 B5 B9 134.93(9) . . . . ?
C1 B4 B5 B10 97.34(9) . . . . ?
C1 B4 B8 B3 39.04(8) . . . . ?
C1 B4 B8 B7 1.39(12) . . . . ?
C1 B4 B8 B9 -98.82(9) . . . . ?
C1 B4 B8 B12 -61.76(11) . . . . ?
C1 B4 B9 B5 -38.82(8) . . . . ?
C1 B4 B9 B8 99.67(9) . . . . ?
C1 B4 B9 B10 -1.49(11) . . . . ?
C1 B4 B9 B12 62.25(11) . . . . ?
C1 B5 B6 B10 135.07(9) . . . . ?
C1 B5 B6 B11 97.12(10) . . . . ?
C1 B5 B6 C2 36.57(8) . . . . ?
C1 B5 B9 B4 38.71(8) . . . . ?
C1 B5 B9 B8 1.69(11) . . . . ?
C1 B5 B9 B10 -99.40(9) . . . . ?
C1 B5 B9 B12 -62.14(11) . . . . ?
C1 B5 B10 B6 -39.07(8) . . . . ?
C1 B5 B10 B9 98.79(9) . . . . ?
C1 B5 B10 B11 -1.22(12) . . . . ?
C1 B5 B10 B12 61.87(11) . . . . ?
C1 B6 B10 B5 38.54(8) . . . . ?
C1 B6 B10 B9 0.89(12) . . . . ?
C1 B6 B10 B11 -99.24(9) . . . . ?
C1 B6 B10 B12 -62.25(11) . . . . ?
C1 B6 B11 B7 -1.99(12) . . . . ?
C1 B6 B11 B10 98.99(9) . . . . ?
C1 B6 B11 B12 61.65(11) . . . . ?
C1 B6 B11 C2 -34.99(8) . . . . ?
C1 B6 C2 B3 32.31(9) . . . . ?
C1 B6 C2 B7 102.65(10) . . . . ?
C1 B6 C2 B11 139.30(9) . . . . ?
C1 C3 C4 C11 -172.54(11) . . . . ?
C1 C3 C5 O1 -99.22(13) . . . . ?
C1 C3 C5 O2 79.26(12) . . . . ?
C2 B3 B4 B5 -2.65(11) . . . . ?
C2 B3 B4 B8 98.51(9) . . . . ?
C2 B3 B4 B9 60.73(11) . . . . ?
C2 B3 B4 C1 -36.71(8) . . . . ?
C2 B3 B7 B8 -133.78(10) . . . . ?
C2 B3 B7 B11 -32.71(8) . . . . ?
C2 B3 B7 B12 -96.08(10) . . . . ?
C2 B3 B8 B4 -98.65(9) . . . . ?
C2 B3 B8 B7 39.37(8) . . . . ?
C2 B3 B8 B9 -61.02(11) . . . . ?
C2 B3 B8 B12 2.03(12) . . . . ?
C2 B3 C1 B4 137.05(9) . . . . ?
C2 B3 C1 B5 99.81(10) . . . . ?
C2 B3 C1 B6 31.33(9) . . . . ?
C2 B3 C1 C3 -109.71(10) . . . . ?
C2 B6 B10 B5 98.74(9) . . . . ?
C2 B6 B10 B9 61.09(11) . . . . ?
C2 B6 B10 B11 -39.04(8) . . . . ?
C2 B6 B10 B12 -2.05(11) . . . . ?
C2 B6 B11 B7 33.00(8) . . . . ?
C2 B6 B11 B10 133.97(9) . . . . ?
C2 B6 B11 B12 96.63(10) . . . . ?
C2 B6 C1 B3 -31.26(9) . . . . ?
C2 B6 C1 B4 -99.74(10) . . . . ?
C2 B6 C1 B5 -137.17(9) . . . . ?
C2 B6 C1 C3 109.50(10) . . . . ?
C2 B7 B8 B3 -39.60(8) . . . . ?
C2 B7 B8 B4 -1.87(12) . . . . ?
C2 B7 B8 B9 61.46(11) . . . . ?
C2 B7 B8 B12 98.44(10) . . . . ?
C2 B7 B11 B6 -33.20(8) . . . . ?
C2 B7 B11 B10 -96.25(9) . . . . ?
C2 B7 B11 B12 -133.85(9) . . . . ?
C2 B7 B12 B8 -98.68(9) . . . . ?
C2 B7 B12 B9 -61.46(11) . . . . ?
C2 B7 B12 B10 1.97(12) . . . . ?
C2 B7 B12 B11 39.23(8) . . . . ?
C2 B11 B12 B7 -39.52(8) . . . . ?
C2 B11 B12 B8 -2.08(12) . . . . ?
C2 B11 B12 B9 61.28(11) . . . . ?
C2 B11 B12 B10 98.74(9) . . . . ?
C2 C1 C3 C4 -106.66(12) . . . . ?
C2 C1 C3 C5 72.45(13) . . . . ?
C3 C1 C2 B3 106.26(11) . . . . ?
C3 C1 C2 B6 -107.21(11) . . . . ?
C3 C1 C2 B7 145.15(10) . . . . ?
C3 C1 C2 B11 -146.00(10) . . . . ?
C3 C4 C11 C12 -164.91(12) . . . . ?
C3 C4 C11 C16 18.3(2) . . . . ?
C4 C3 C5 O1 79.87(16) . . . . ?
C4 C3 C5 O2 -101.65(13) . . . . ?
C4 C11 C12 C13 -178.52(11) . . . . ?
C4 C11 C16 C15 177.93(11) . . . . ?
C5 O2 C6 C7 -86.25(12) . . . . ?
C5 C3 C4 C11 8.42(19) . . . . ?
C6 O2 C5 O1 1.16(16) . . . . ?
C6 O2 C5 C3 -177.30(9) . . . . ?
C11 C12 C13 C14 1.15(18) . . . . ?
C12 C11 C16 C15 1.10(17) . . . . ?
C12 C13 C14 N1 178.72(11) . . . . ?
C12 C13 C14 C15 -0.29(17) . . . . ?
C13 C14 C15 C16 -0.11(17) . . . . ?
C14 C15 C16 C11 -0.32(19) . . . . ?
C16 C11 C12 C13 -1.51(17) . . . . ?
C17 N1 C14 C13 2.97(18) . . . . ?
C17 N1 C14 C15 -178.07(11) . . . . ?
C18 N1 C14 C13 175.56(11) . . . . ?
C18 N1 C14 C15 -5.48(18) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2015-08-17
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cpd3h_zheng9molt
_database_code_depnum_ccdc_archive 'CCDC 1432247'
_audit_update_record             
;
2015-10-20 deposited with the CCDC.
2016-08-02 downloaded from the CCDC.
;
_audit_creation_date             2015-09-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C13 H21 B10 Cl O2'
_chemical_formula_sum            'C13 H21 B10 Cl O2'
_chemical_formula_weight         352.85
_chemical_melting_point          ?

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'
Cl Cl 0.1484 0.1585 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_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                   14.2465(15)
_cell_length_b                   6.9536(7)
_cell_length_c                   19.296(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.257(14)
_cell_angle_gamma                90
_cell_volume                     1860.6(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1111
_cell_measurement_temperature    99.95(13)
_cell_measurement_theta_max      27.7610
_cell_measurement_theta_min      3.6340
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.209
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.02658
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless

_exptl_crystal_density_diffrn    1.260
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1525
_diffrn_reflns_av_unetI/netI     0.2693
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            7288

_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.498
_diffrn_reflns_theta_min         3.557
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.95(13)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3587
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -20.00   60.00   0.5000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       15.8574  -99.0000  -30.0000 160

#__ type_ start__ end____ width___ exp.time_
  2 omega  -16.00   95.00   0.5000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       15.8574   37.0000   90.0000 222

#__ type_ start__ end____ width___ exp.time_
  3 omega  -62.00  -37.00   0.5000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       15.8574  -57.0000   90.0000 50
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0032599000
_diffrn_orient_matrix_UB_12      0.0038713000
_diffrn_orient_matrix_UB_13      -0.0361393000
_diffrn_orient_matrix_UB_21      0.0458076000
_diffrn_orient_matrix_UB_22      -0.0450406000
_diffrn_orient_matrix_UB_23      0.0091833000
_diffrn_orient_matrix_UB_31      -0.0224375000
_diffrn_orient_matrix_UB_32      -0.0914333000
_diffrn_orient_matrix_UB_33      -0.0060648000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_source_current           0.80
_diffrn_source_power             0.040
_diffrn_source_target            Cu
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1383
_reflns_number_total             3326
_reflns_odcompleteness_completeness 99.06
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.04
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3326
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.1786
_refine_ls_R_factor_gt           0.0795
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
w=exp[2.0220(sinθ/λ)²)]/[σ²(Fo²)+(0.0130P)²] 
where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1376
_refine_ls_wR_factor_ref         0.1836
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C7-C6
 1.52 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(B10) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.002
4.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B)
4.b Aromatic/amide H refined with riding coordinates:
 C4(H4A), C12(H12A), C13(H13), C15(H15), C16(H16)
4.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C)
4.d Boron cage BH refined with riding coordinates:
 B3(H3), B4(H4), B5(H5), B6(H6), B7(H7), B8(H8), B9(H9), B10(H10), B11(H11),
 B12(H12), C2(H2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.10141(10) 0.45638(17) 0.08035(7) 0.0400(4) Uani 1 1 d . . . . .
O1 O 0.0400(2) 0.3792(4) 0.44956(18) 0.0315(8) Uani 1 1 d . . . . .
O2 O 0.1138(2) 0.1329(4) 0.40928(16) 0.0239(7) Uani 1 1 d . . . . .
B3 B 0.2209(4) 0.3050(7) 0.5891(3) 0.0226(11) Uani 1 1 d . . . . .
H3 H 0.1727 0.1765 0.5763 0.027 Uiso 1 1 calc R . . . .
B4 B 0.3398(4) 0.3051(7) 0.5774(3) 0.0257(12) Uani 1 1 d . . . . .
H4 H 0.3709 0.1741 0.5573 0.031 Uiso 1 1 calc R . . . .
B5 B 0.3681(4) 0.5412(7) 0.5525(3) 0.0290(13) Uani 1 1 d . . . . .
H5 H 0.4177 0.5648 0.5159 0.035 Uiso 1 1 calc R . . . .
B6 B 0.2664(4) 0.6924(7) 0.5496(3) 0.0282(13) Uani 1 1 d . . . . .
H6 H 0.2478 0.8153 0.5113 0.034 Uiso 1 1 calc R . . . .
B7 B 0.2170(4) 0.4654(7) 0.6614(3) 0.0290(13) Uani 1 1 d . . . . .
H7 H 0.1659 0.4418 0.6968 0.035 Uiso 1 1 calc R . . . .
B8 B 0.3191(4) 0.3148(8) 0.6644(3) 0.0293(13) Uani 1 1 d . . . . .
H8 H 0.3367 0.1912 0.7024 0.035 Uiso 1 1 calc R . . . .
B9 B 0.4105(4) 0.4632(7) 0.6410(3) 0.0269(12) Uani 1 1 d . . . . .
H9 H 0.4892 0.4374 0.6637 0.032 Uiso 1 1 calc R . . . .
B10 B 0.3635(3) 0.6982(7) 0.6237(3) 0.0246(12) Uani 1 1 d . U . . .
H10 H 0.4109 0.8283 0.6351 0.030 Uiso 1 1 calc R . . . .
B11 B 0.2452(4) 0.6996(7) 0.6367(3) 0.0316(14) Uani 1 1 d . . . . .
H11 H 0.2125 0.8296 0.6561 0.038 Uiso 1 1 calc R . . . .
B12 B 0.3348(4) 0.5602(7) 0.6938(3) 0.0310(13) Uani 1 1 d . . . . .
H12 H 0.3630 0.5975 0.7513 0.037 Uiso 1 1 calc R . . . .
C1 C 0.2536(3) 0.4496(6) 0.5258(2) 0.0225(10) Uani 1 1 d . . . . .
C2 C 0.1842(3) 0.5407(6) 0.5757(2) 0.0247(11) Uani 1 1 d . . . . .
H2 H 0.1058 0.5669 0.5524 0.030 Uiso 1 1 calc R . . . .
C3 C 0.2078(3) 0.4064(6) 0.4503(3) 0.0264(11) Uani 1 1 d . . . . .
C4 C 0.2467(3) 0.4653(5) 0.3963(2) 0.0239(10) Uani 1 1 d . . . . .
H4A H 0.3084 0.5240 0.4106 0.029 Uiso 1 1 calc R . . . .
C5 C 0.1129(3) 0.3087(6) 0.4374(2) 0.0240(10) Uani 1 1 d . . . . .
C6 C 0.0208(3) 0.0314(6) 0.3920(3) 0.0298(11) Uani 1 1 d D . . . .
H6A H -0.0250 0.0996 0.3535 0.036 Uiso 1 1 calc R . . . .
H6B H -0.0073 0.0262 0.4344 0.036 Uiso 1 1 calc R . . . .
C7 C 0.0384(3) -0.1647(6) 0.3690(3) 0.0440(15) Uani 1 1 d D . . . .
H7A H 0.0610 -0.1582 0.3247 0.066 Uiso 1 1 calc GR . . . .
H7B H -0.0216 -0.2389 0.3609 0.066 Uiso 1 1 calc GR . . . .
H7C H 0.0875 -0.2273 0.4060 0.066 Uiso 1 1 calc GR . . . .
C11 C 0.2089(3) 0.4528(5) 0.3196(2) 0.0221(10) Uani 1 1 d . . . . .
C12 C 0.1104(3) 0.4365(5) 0.2883(3) 0.0253(11) Uani 1 1 d . . . . .
H12A H 0.0655 0.4255 0.3177 0.030 Uiso 1 1 calc R . . . .
C13 C 0.0778(3) 0.4361(5) 0.2153(3) 0.0263(11) Uani 1 1 d . . . . .
H13 H 0.0108 0.4236 0.1946 0.032 Uiso 1 1 calc R . . . .
C14 C 0.1430(3) 0.4541(6) 0.1720(3) 0.0284(12) Uani 1 1 d . . . . .
C15 C 0.2412(3) 0.4688(6) 0.2022(3) 0.0296(12) Uani 1 1 d . . . . .
H15 H 0.2861 0.4787 0.1728 0.036 Uiso 1 1 calc R . . . .
C16 C 0.2729(3) 0.4689(5) 0.2751(3) 0.0263(11) Uani 1 1 d . . . . .
H16 H 0.3400 0.4802 0.2956 0.032 Uiso 1 1 calc R . . . .


_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
Cl1 C14 1.732(5) . ?
O1 C5 1.218(4) . ?
O2 C5 1.339(5) . ?
O2 C6 1.470(5) . ?
B3 B4 1.760(7) . ?
B3 B7 1.796(7) . ?
B3 B8 1.772(8) . ?
B3 C1 1.727(6) . ?
B3 C2 1.722(6) . ?
B4 B5 1.782(7) . ?
B4 B8 1.771(7) . ?
B4 B9 1.779(7) . ?
B4 C1 1.717(7) . ?
B5 B6 1.781(7) . ?
B5 B9 1.762(8) . ?
B5 B10 1.768(7) . ?
B5 C1 1.716(6) . ?
B6 B10 1.748(8) . ?
B6 B11 1.776(7) . ?
B6 C1 1.748(6) . ?
B6 C2 1.734(6) . ?
B7 B8 1.782(7) . ?
B7 B11 1.769(7) . ?
B7 B12 1.777(8) . ?
B7 C2 1.695(7) . ?
B8 B9 1.798(7) . ?
B8 B12 1.796(7) . ?
B9 B10 1.768(7) . ?
B9 B12 1.778(7) . ?
B10 B11 1.759(7) . ?
B10 B12 1.781(8) . ?
B11 B12 1.771(8) . ?
B11 C2 1.702(7) . ?
C1 C2 1.656(5) . ?
C1 C3 1.485(6) . ?
C3 C4 1.350(5) . ?
C3 C5 1.483(6) . ?
C4 C11 1.457(6) . ?
C6 C7 1.473(5) . ?
C11 C12 1.399(6) . ?
C11 C16 1.393(5) . ?
C12 C13 1.379(6) . ?
C13 C14 1.389(5) . ?
C14 C15 1.391(7) . ?
C15 C16 1.375(7) . ?

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
C5 O2 C6 116.0(3) . . ?
B4 B3 B7 107.6(4) . . ?
B4 B3 B8 60.2(3) . . ?
B8 B3 B7 59.9(3) . . ?
C1 B3 B4 59.0(3) . . ?
C1 B3 B7 104.4(3) . . ?
C1 B3 B8 105.5(4) . . ?
C2 B3 B4 104.3(3) . . ?
C2 B3 B7 57.6(3) . . ?
C2 B3 B8 104.0(3) . . ?
C2 B3 C1 57.4(2) . . ?
B3 B4 B5 108.6(3) . . ?
B3 B4 B8 60.2(3) . . ?
B3 B4 B9 108.7(3) . . ?
B8 B4 B5 108.5(4) . . ?
B8 B4 B9 60.8(3) . . ?
B9 B4 B5 59.3(3) . . ?
C1 B4 B3 59.6(3) . . ?
C1 B4 B5 58.7(3) . . ?
C1 B4 B8 106.0(3) . . ?
C1 B4 B9 104.8(3) . . ?
B6 B5 B4 108.7(3) . . ?
B9 B5 B4 60.2(3) . . ?
B9 B5 B6 108.0(4) . . ?
B9 B5 B10 60.1(3) . . ?
B10 B5 B4 107.9(4) . . ?
B10 B5 B6 59.0(3) . . ?
C1 B5 B4 58.7(3) . . ?
C1 B5 B6 60.0(3) . . ?
C1 B5 B9 105.5(3) . . ?
C1 B5 B10 105.1(3) . . ?
B10 B6 B5 60.1(3) . . ?
B10 B6 B11 59.9(3) . . ?
B11 B6 B5 107.5(4) . . ?
C1 B6 B5 58.2(2) . . ?
C1 B6 B10 104.6(4) . . ?
C1 B6 B11 104.2(3) . . ?
C2 B6 B5 103.3(3) . . ?
C2 B6 B10 103.7(4) . . ?
C2 B6 B11 58.0(3) . . ?
C2 B6 C1 56.8(2) . . ?
B8 B7 B3 59.4(3) . . ?
B11 B7 B3 108.3(4) . . ?
B11 B7 B8 108.4(4) . . ?
B11 B7 B12 59.9(3) . . ?
B12 B7 B3 108.0(4) . . ?
B12 B7 B8 60.6(3) . . ?
C2 B7 B3 59.0(3) . . ?
C2 B7 B8 104.7(3) . . ?
C2 B7 B11 58.8(3) . . ?
C2 B7 B12 104.8(3) . . ?
B3 B8 B7 60.7(3) . . ?
B3 B8 B9 107.3(4) . . ?
B3 B8 B12 108.3(4) . . ?
B4 B8 B3 59.6(3) . . ?
B4 B8 B7 107.7(4) . . ?
B4 B8 B9 59.8(3) . . ?
B4 B8 B12 107.5(4) . . ?
B7 B8 B9 106.7(4) . . ?
B7 B8 B12 59.6(3) . . ?
B12 B8 B9 59.3(3) . . ?
B4 B9 B8 59.4(3) . . ?
B5 B9 B4 60.5(3) . . ?
B5 B9 B8 108.2(4) . . ?
B5 B9 B10 60.1(3) . . ?
B5 B9 B12 108.7(4) . . ?
B10 B9 B4 108.1(4) . . ?
B10 B9 B8 108.2(3) . . ?
B10 B9 B12 60.3(3) . . ?
B12 B9 B4 107.9(3) . . ?
B12 B9 B8 60.3(3) . . ?
B5 B10 B9 59.7(3) . . ?
B5 B10 B12 108.3(4) . . ?
B6 B10 B5 60.8(3) . . ?
B6 B10 B9 109.1(4) . . ?
B6 B10 B11 60.8(3) . . ?
B6 B10 B12 109.4(4) . . ?
B9 B10 B12 60.1(3) . . ?
B11 B10 B5 108.8(4) . . ?
B11 B10 B9 108.2(3) . . ?
B11 B10 B12 60.0(3) . . ?
B7 B11 B6 109.1(4) . . ?
B7 B11 B12 60.3(3) . . ?
B10 B11 B6 59.3(3) . . ?
B10 B11 B7 108.5(4) . . ?
B10 B11 B12 60.6(3) . . ?
B12 B11 B6 108.6(4) . . ?
C2 B11 B6 59.8(3) . . ?
C2 B11 B7 58.4(3) . . ?
C2 B11 B10 104.6(3) . . ?
C2 B11 B12 104.8(3) . . ?
B7 B12 B8 59.8(3) . . ?
B7 B12 B9 107.8(4) . . ?
B7 B12 B10 107.2(4) . . ?
B9 B12 B8 60.4(3) . . ?
B9 B12 B10 59.6(3) . . ?
B10 B12 B8 107.8(4) . . ?
B11 B12 B7 59.8(3) . . ?
B11 B12 B8 107.7(4) . . ?
B11 B12 B9 107.2(4) . . ?
B11 B12 B10 59.4(3) . . ?
B3 C1 B6 113.9(3) . . ?
B4 C1 B3 61.5(3) . . ?
B4 C1 B6 113.3(4) . . ?
B5 C1 B3 113.3(4) . . ?
B5 C1 B4 62.6(3) . . ?
B5 C1 B6 61.9(3) . . ?
C2 C1 B3 61.1(2) . . ?
C2 C1 B4 109.3(3) . . ?
C2 C1 B5 109.7(3) . . ?
C2 C1 B6 61.2(2) . . ?
C3 C1 B3 116.6(3) . . ?
C3 C1 B4 123.1(3) . . ?
C3 C1 B5 122.9(3) . . ?
C3 C1 B6 116.7(4) . . ?
C3 C1 C2 117.4(4) . . ?
B3 C2 B6 114.9(3) . . ?
B7 C2 B3 63.4(3) . . ?
B7 C2 B6 114.7(4) . . ?
B7 C2 B11 62.8(3) . . ?
B11 C2 B3 115.1(4) . . ?
B11 C2 B6 62.2(3) . . ?
C1 C2 B3 61.5(2) . . ?
C1 C2 B6 62.0(2) . . ?
C1 C2 B7 112.4(3) . . ?
C1 C2 B11 111.9(3) . . ?
C4 C3 C1 121.9(4) . . ?
C4 C3 C5 122.0(5) . . ?
C5 C3 C1 115.9(3) . . ?
C3 C4 C11 130.0(4) . . ?
O1 C5 O2 122.2(4) . . ?
O1 C5 C3 124.6(4) . . ?
O2 C5 C3 113.2(3) . . ?
O2 C6 C7 107.8(3) . . ?
C12 C11 C4 123.0(4) . . ?
C16 C11 C4 118.6(4) . . ?
C16 C11 C12 118.2(5) . . ?
C13 C12 C11 120.7(4) . . ?
C12 C13 C14 119.9(5) . . ?
C13 C14 Cl1 119.7(4) . . ?
C13 C14 C15 120.2(5) . . ?
C15 C14 Cl1 120.2(3) . . ?
C16 C15 C14 119.4(4) . . ?
C15 C16 C11 121.6(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl1 C14 C15 C16 179.3(3) . . . . ?
B3 B4 B5 B6 0.7(5) . . . . ?
B3 B4 B5 B9 101.2(4) . . . . ?
B3 B4 B5 B10 63.2(5) . . . . ?
B3 B4 B5 C1 -33.9(3) . . . . ?
B3 B4 B8 B7 -38.5(3) . . . . ?
B3 B4 B8 B9 -137.9(4) . . . . ?
B3 B4 B8 B12 -101.3(4) . . . . ?
B3 B4 B9 B5 -101.0(4) . . . . ?
B3 B4 B9 B8 37.9(3) . . . . ?
B3 B4 B9 B10 -63.0(4) . . . . ?
B3 B4 B9 B12 0.8(5) . . . . ?
B3 B4 C1 B5 142.2(4) . . . . ?
B3 B4 C1 B6 105.5(3) . . . . ?
B3 B4 C1 C2 39.5(3) . . . . ?
B3 B4 C1 C3 -104.7(4) . . . . ?
B3 B7 B8 B4 38.0(3) . . . . ?
B3 B7 B8 B9 100.9(4) . . . . ?
B3 B7 B8 B12 138.3(4) . . . . ?
B3 B7 B11 B6 0.4(5) . . . . ?
B3 B7 B11 B10 -62.6(5) . . . . ?
B3 B7 B11 B12 -100.7(4) . . . . ?
B3 B7 B11 C2 33.5(3) . . . . ?
B3 B7 B12 B8 -37.0(3) . . . . ?
B3 B7 B12 B9 1.2(5) . . . . ?
B3 B7 B12 B10 63.9(4) . . . . ?
B3 B7 B12 B11 101.2(4) . . . . ?
B3 B7 C2 B6 -106.8(4) . . . . ?
B3 B7 C2 B11 -142.4(4) . . . . ?
B3 B7 C2 C1 -38.4(3) . . . . ?
B3 B8 B9 B4 -37.3(3) . . . . ?
B3 B8 B9 B5 -0.2(4) . . . . ?
B3 B8 B9 B10 63.4(4) . . . . ?
B3 B8 B9 B12 101.3(4) . . . . ?
B3 B8 B12 B7 37.7(3) . . . . ?
B3 B8 B12 B9 -99.7(4) . . . . ?
B3 B8 B12 B10 -62.3(4) . . . . ?
B3 B8 B12 B11 0.4(4) . . . . ?
B3 C1 C2 B6 146.2(4) . . . . ?
B3 C1 C2 B7 39.2(4) . . . . ?
B3 C1 C2 B11 107.6(4) . . . . ?
B3 C1 C3 C4 -159.4(4) . . . . ?
B3 C1 C3 C5 25.3(5) . . . . ?
B4 B3 B7 B8 -38.2(3) . . . . ?
B4 B3 B7 B11 62.7(5) . . . . ?
B4 B3 B7 B12 -0.7(5) . . . . ?
B4 B3 B7 C2 96.1(3) . . . . ?
B4 B3 B8 B7 137.2(3) . . . . ?
B4 B3 B8 B9 37.4(3) . . . . ?
B4 B3 B8 B12 100.0(4) . . . . ?
B4 B3 C1 B5 -36.3(3) . . . . ?
B4 B3 C1 B6 -104.6(4) . . . . ?
B4 B3 C1 C2 -136.8(4) . . . . ?
B4 B3 C1 C3 115.0(4) . . . . ?
B4 B3 C2 B6 4.5(5) . . . . ?
B4 B3 C2 B7 -101.9(4) . . . . ?
B4 B3 C2 B11 -65.0(4) . . . . ?
B4 B3 C2 C1 37.3(3) . . . . ?
B4 B5 B6 B10 100.2(4) . . . . ?
B4 B5 B6 B11 62.1(5) . . . . ?
B4 B5 B6 C1 -34.1(3) . . . . ?
B4 B5 B6 C2 1.9(5) . . . . ?
B4 B5 B9 B8 -36.6(3) . . . . ?
B4 B5 B9 B10 -137.5(3) . . . . ?
B4 B5 B9 B12 -100.5(4) . . . . ?
B4 B5 B10 B6 -101.4(4) . . . . ?
B4 B5 B10 B9 38.0(3) . . . . ?
B4 B5 B10 B11 -62.6(5) . . . . ?
B4 B5 B10 B12 1.1(5) . . . . ?
B4 B5 C1 B3 35.9(3) . . . . ?
B4 B5 C1 B6 141.6(4) . . . . ?
B4 B5 C1 C2 102.1(4) . . . . ?
B4 B5 C1 C3 -113.4(4) . . . . ?
B4 B8 B9 B5 37.0(3) . . . . ?
B4 B8 B9 B10 100.7(4) . . . . ?
B4 B8 B9 B12 138.6(4) . . . . ?
B4 B8 B12 B7 100.6(4) . . . . ?
B4 B8 B12 B9 -36.8(4) . . . . ?
B4 B8 B12 B10 0.7(5) . . . . ?
B4 B8 B12 B11 63.3(4) . . . . ?
B4 B9 B10 B5 -38.2(3) . . . . ?
B4 B9 B10 B6 -1.2(4) . . . . ?
B4 B9 B10 B11 63.4(4) . . . . ?
B4 B9 B10 B12 100.7(4) . . . . ?
B4 B9 B12 B7 -1.2(5) . . . . ?
B4 B9 B12 B8 36.7(4) . . . . ?
B4 B9 B12 B10 -101.0(4) . . . . ?
B4 B9 B12 B11 -64.2(4) . . . . ?
B4 C1 C2 B3 -39.6(3) . . . . ?
B4 C1 C2 B6 106.6(4) . . . . ?
B4 C1 C2 B7 -0.4(5) . . . . ?
B4 C1 C2 B11 68.0(4) . . . . ?
B4 C1 C3 C4 -87.6(5) . . . . ?
B4 C1 C3 C5 97.2(4) . . . . ?
B5 B4 B8 B3 101.3(4) . . . . ?
B5 B4 B8 B7 62.8(5) . . . . ?
B5 B4 B8 B9 -36.6(3) . . . . ?
B5 B4 B8 B12 0.0(5) . . . . ?
B5 B4 B9 B8 138.9(4) . . . . ?
B5 B4 B9 B10 38.0(3) . . . . ?
B5 B4 B9 B12 101.7(4) . . . . ?
B5 B4 C1 B3 -142.2(4) . . . . ?
B5 B4 C1 B6 -36.6(3) . . . . ?
B5 B4 C1 C2 -102.7(4) . . . . ?
B5 B4 C1 C3 113.1(4) . . . . ?
B5 B6 B10 B9 -36.5(3) . . . . ?
B5 B6 B10 B11 -137.1(4) . . . . ?
B5 B6 B10 B12 -100.6(4) . . . . ?
B5 B6 B11 B7 -62.4(5) . . . . ?
B5 B6 B11 B10 38.2(3) . . . . ?
B5 B6 B11 B12 1.6(5) . . . . ?
B5 B6 B11 C2 -95.0(4) . . . . ?
B5 B6 C1 B3 104.7(4) . . . . ?
B5 B6 C1 B4 36.9(3) . . . . ?
B5 B6 C1 C2 136.9(4) . . . . ?
B5 B6 C1 C3 -114.9(4) . . . . ?
B5 B6 C2 B3 -4.0(5) . . . . ?
B5 B6 C2 B7 66.7(4) . . . . ?
B5 B6 C2 B11 102.5(4) . . . . ?
B5 B6 C2 C1 -36.6(3) . . . . ?
B5 B9 B10 B6 36.9(3) . . . . ?
B5 B9 B10 B11 101.6(4) . . . . ?
B5 B9 B10 B12 138.9(4) . . . . ?
B5 B9 B12 B7 62.9(4) . . . . ?
B5 B9 B12 B8 100.8(4) . . . . ?
B5 B9 B12 B10 -37.0(3) . . . . ?
B5 B9 B12 B11 -0.2(5) . . . . ?
B5 B10 B11 B6 -38.9(3) . . . . ?
B5 B10 B11 B7 62.8(5) . . . . ?
B5 B10 B11 B12 100.8(4) . . . . ?
B5 B10 B11 C2 1.7(5) . . . . ?
B5 B10 B12 B7 -64.2(4) . . . . ?
B5 B10 B12 B8 -1.1(5) . . . . ?
B5 B10 B12 B9 36.7(4) . . . . ?
B5 B10 B12 B11 -101.6(4) . . . . ?
B5 C1 C2 B3 -106.4(4) . . . . ?
B5 C1 C2 B6 39.8(4) . . . . ?
B5 C1 C2 B7 -67.2(4) . . . . ?
B5 C1 C2 B11 1.2(5) . . . . ?
B5 C1 C3 C4 -11.1(6) . . . . ?
B5 C1 C3 C5 173.7(4) . . . . ?
B6 B5 B9 B4 101.7(4) . . . . ?
B6 B5 B9 B8 65.1(4) . . . . ?
B6 B5 B9 B10 -35.9(3) . . . . ?
B6 B5 B9 B12 1.2(4) . . . . ?
B6 B5 B10 B9 139.4(3) . . . . ?
B6 B5 B10 B11 38.9(3) . . . . ?
B6 B5 B10 B12 102.5(4) . . . . ?
B6 B5 C1 B3 -105.7(3) . . . . ?
B6 B5 C1 B4 -141.6(4) . . . . ?
B6 B5 C1 C2 -39.5(3) . . . . ?
B6 B5 C1 C3 105.1(4) . . . . ?
B6 B10 B11 B7 101.7(4) . . . . ?
B6 B10 B11 B12 139.6(4) . . . . ?
B6 B10 B11 C2 40.6(3) . . . . ?
B6 B10 B12 B7 0.5(4) . . . . ?
B6 B10 B12 B8 63.6(4) . . . . ?
B6 B10 B12 B9 101.4(4) . . . . ?
B6 B10 B12 B11 -36.9(3) . . . . ?
B6 B11 B12 B7 -101.8(4) . . . . ?
B6 B11 B12 B8 -64.6(4) . . . . ?
B6 B11 B12 B9 -0.9(5) . . . . ?
B6 B11 B12 B10 36.0(3) . . . . ?
B6 B11 C2 B3 106.2(4) . . . . ?
B6 B11 C2 B7 143.3(4) . . . . ?
B6 B11 C2 C1 38.5(4) . . . . ?
B6 C1 C2 B3 -146.2(4) . . . . ?
B6 C1 C2 B7 -107.0(4) . . . . ?
B6 C1 C2 B11 -38.6(4) . . . . ?
B6 C1 C3 C4 61.3(5) . . . . ?
B6 C1 C3 C5 -114.0(4) . . . . ?
B7 B3 B4 B5 -63.0(5) . . . . ?
B7 B3 B4 B8 38.1(3) . . . . ?
B7 B3 B4 B9 -0.1(5) . . . . ?
B7 B3 B4 C1 -96.6(4) . . . . ?
B7 B3 B8 B4 -137.2(3) . . . . ?
B7 B3 B8 B9 -99.8(4) . . . . ?
B7 B3 B8 B12 -37.2(3) . . . . ?
B7 B3 C1 B4 102.1(4) . . . . ?
B7 B3 C1 B5 65.7(4) . . . . ?
B7 B3 C1 B6 -2.5(5) . . . . ?
B7 B3 C1 C2 -34.7(3) . . . . ?
B7 B3 C1 C3 -142.9(4) . . . . ?
B7 B3 C2 B6 106.4(4) . . . . ?
B7 B3 C2 B11 36.9(4) . . . . ?
B7 B3 C2 C1 139.2(4) . . . . ?
B7 B8 B9 B4 -101.1(4) . . . . ?
B7 B8 B9 B5 -64.0(4) . . . . ?
B7 B8 B9 B10 -0.4(5) . . . . ?
B7 B8 B9 B12 37.5(4) . . . . ?
B7 B8 B12 B9 -137.4(4) . . . . ?
B7 B8 B12 B10 -99.9(4) . . . . ?
B7 B8 B12 B11 -37.2(3) . . . . ?
B7 B11 B12 B8 37.3(3) . . . . ?
B7 B11 B12 B9 100.9(4) . . . . ?
B7 B11 B12 B10 137.8(4) . . . . ?
B7 B11 C2 B3 -37.1(3) . . . . ?
B7 B11 C2 B6 -143.3(4) . . . . ?
B7 B11 C2 C1 -104.8(4) . . . . ?
B8 B3 B4 B5 -101.1(4) . . . . ?
B8 B3 B4 B9 -38.2(3) . . . . ?
B8 B3 B4 C1 -134.7(3) . . . . ?
B8 B3 B7 B11 101.0(4) . . . . ?
B8 B3 B7 B12 37.6(3) . . . . ?
B8 B3 B7 C2 134.4(3) . . . . ?
B8 B3 C1 B4 39.8(3) . . . . ?
B8 B3 C1 B5 3.5(4) . . . . ?
B8 B3 C1 B6 -64.8(4) . . . . ?
B8 B3 C1 C2 -97.0(3) . . . . ?
B8 B3 C1 C3 154.8(3) . . . . ?
B8 B3 C2 B6 66.8(4) . . . . ?
B8 B3 C2 B7 -39.6(3) . . . . ?
B8 B3 C2 B11 -2.8(4) . . . . ?
B8 B3 C2 C1 99.6(4) . . . . ?
B8 B4 B5 B6 -63.2(5) . . . . ?
B8 B4 B5 B9 37.3(3) . . . . ?
B8 B4 B5 B10 -0.7(5) . . . . ?
B8 B4 B5 C1 -97.8(4) . . . . ?
B8 B4 B9 B5 -138.9(4) . . . . ?
B8 B4 B9 B10 -100.9(4) . . . . ?
B8 B4 B9 B12 -37.1(4) . . . . ?
B8 B4 C1 B3 -39.9(3) . . . . ?
B8 B4 C1 B5 102.3(4) . . . . ?
B8 B4 C1 B6 65.6(4) . . . . ?
B8 B4 C1 C2 -0.5(4) . . . . ?
B8 B4 C1 C3 -144.6(4) . . . . ?
B8 B7 B11 B6 63.3(5) . . . . ?
B8 B7 B11 B10 0.3(5) . . . . ?
B8 B7 B11 B12 -37.8(4) . . . . ?
B8 B7 B11 C2 96.4(4) . . . . ?
B8 B7 B12 B9 38.2(4) . . . . ?
B8 B7 B12 B10 100.9(4) . . . . ?
B8 B7 B12 B11 138.2(4) . . . . ?
B8 B7 C2 B3 39.5(3) . . . . ?
B8 B7 C2 B6 -67.3(4) . . . . ?
B8 B7 C2 B11 -102.9(4) . . . . ?
B8 B7 C2 C1 1.1(5) . . . . ?
B8 B9 B10 B5 -101.0(4) . . . . ?
B8 B9 B10 B6 -64.0(5) . . . . ?
B8 B9 B10 B11 0.6(5) . . . . ?
B8 B9 B10 B12 37.9(4) . . . . ?
B8 B9 B12 B7 -37.9(4) . . . . ?
B8 B9 B12 B10 -137.8(4) . . . . ?
B8 B9 B12 B11 -100.9(4) . . . . ?
B9 B4 B5 B6 -100.5(4) . . . . ?
B9 B4 B5 B10 -38.0(3) . . . . ?
B9 B4 B5 C1 -135.1(3) . . . . ?
B9 B4 B8 B3 137.9(4) . . . . ?
B9 B4 B8 B7 99.4(4) . . . . ?
B9 B4 B8 B12 36.6(3) . . . . ?
B9 B4 C1 B3 -103.3(4) . . . . ?
B9 B4 C1 B5 38.9(3) . . . . ?
B9 B4 C1 B6 2.3(4) . . . . ?
B9 B4 C1 C2 -63.8(4) . . . . ?
B9 B4 C1 C3 152.0(4) . . . . ?
B9 B5 B6 B10 36.3(3) . . . . ?
B9 B5 B6 B11 -1.7(4) . . . . ?
B9 B5 B6 C1 -97.9(3) . . . . ?
B9 B5 B6 C2 -62.0(4) . . . . ?
B9 B5 B10 B6 -139.4(3) . . . . ?
B9 B5 B10 B11 -100.6(4) . . . . ?
B9 B5 B10 B12 -36.9(3) . . . . ?
B9 B5 C1 B3 -3.6(4) . . . . ?
B9 B5 C1 B4 -39.5(3) . . . . ?
B9 B5 C1 B6 102.1(4) . . . . ?
B9 B5 C1 C2 62.6(4) . . . . ?
B9 B5 C1 C3 -152.9(4) . . . . ?
B9 B8 B12 B7 137.4(4) . . . . ?
B9 B8 B12 B10 37.5(3) . . . . ?
B9 B8 B12 B11 100.2(4) . . . . ?
B9 B10 B11 B6 -102.2(4) . . . . ?
B9 B10 B11 B7 -0.5(5) . . . . ?
B9 B10 B11 B12 37.4(4) . . . . ?
B9 B10 B11 C2 -61.6(5) . . . . ?
B9 B10 B12 B7 -100.9(4) . . . . ?
B9 B10 B12 B8 -37.8(3) . . . . ?
B9 B10 B12 B11 -138.3(4) . . . . ?
B10 B5 B6 B11 -38.1(3) . . . . ?
B10 B5 B6 C1 -134.3(4) . . . . ?
B10 B5 B6 C2 -98.3(4) . . . . ?
B10 B5 B9 B4 137.5(3) . . . . ?
B10 B5 B9 B8 101.0(3) . . . . ?
B10 B5 B9 B12 37.1(3) . . . . ?
B10 B5 C1 B3 -66.2(4) . . . . ?
B10 B5 C1 B4 -102.1(4) . . . . ?
B10 B5 C1 B6 39.5(3) . . . . ?
B10 B5 C1 C2 0.0(5) . . . . ?
B10 B5 C1 C3 144.5(4) . . . . ?
B10 B6 B11 B7 -100.6(4) . . . . ?
B10 B6 B11 B12 -36.6(4) . . . . ?
B10 B6 B11 C2 -133.2(4) . . . . ?
B10 B6 C1 B3 64.8(4) . . . . ?
B10 B6 C1 B4 -3.0(4) . . . . ?
B10 B6 C1 B5 -39.9(3) . . . . ?
B10 B6 C1 C2 97.0(4) . . . . ?
B10 B6 C1 C3 -154.8(3) . . . . ?
B10 B6 C2 B3 -66.1(4) . . . . ?
B10 B6 C2 B7 4.7(4) . . . . ?
B10 B6 C2 B11 40.5(3) . . . . ?
B10 B6 C2 C1 -98.7(4) . . . . ?
B10 B9 B12 B7 99.8(4) . . . . ?
B10 B9 B12 B8 137.8(4) . . . . ?
B10 B9 B12 B11 36.8(3) . . . . ?
B10 B11 B12 B7 -137.8(4) . . . . ?
B10 B11 B12 B8 -100.6(4) . . . . ?
B10 B11 B12 B9 -36.9(3) . . . . ?
B10 B11 C2 B3 65.9(4) . . . . ?
B10 B11 C2 B6 -40.3(3) . . . . ?
B10 B11 C2 B7 103.0(4) . . . . ?
B10 B11 C2 C1 -1.8(5) . . . . ?
B11 B6 B10 B5 137.1(4) . . . . ?
B11 B6 B10 B9 100.7(4) . . . . ?
B11 B6 B10 B12 36.5(3) . . . . ?
B11 B6 C1 B3 2.7(5) . . . . ?
B11 B6 C1 B4 -65.0(4) . . . . ?
B11 B6 C1 B5 -102.0(4) . . . . ?
B11 B6 C1 C2 34.9(3) . . . . ?
B11 B6 C1 C3 143.1(4) . . . . ?
B11 B6 C2 B3 -106.5(4) . . . . ?
B11 B6 C2 B7 -35.8(3) . . . . ?
B11 B6 C2 C1 -139.1(4) . . . . ?
B11 B7 B8 B3 -100.8(4) . . . . ?
B11 B7 B8 B4 -62.8(5) . . . . ?
B11 B7 B8 B9 0.0(5) . . . . ?
B11 B7 B8 B12 37.5(4) . . . . ?
B11 B7 B12 B8 -138.2(4) . . . . ?
B11 B7 B12 B9 -100.0(4) . . . . ?
B11 B7 B12 B10 -37.2(3) . . . . ?
B11 B7 C2 B3 142.4(4) . . . . ?
B11 B7 C2 B6 35.6(3) . . . . ?
B11 B7 C2 C1 104.0(4) . . . . ?
B11 B10 B12 B7 37.4(3) . . . . ?
B11 B10 B12 B8 100.5(4) . . . . ?
B11 B10 B12 B9 138.3(4) . . . . ?
B12 B7 B8 B3 -138.3(4) . . . . ?
B12 B7 B8 B4 -100.3(4) . . . . ?
B12 B7 B8 B9 -37.4(4) . . . . ?
B12 B7 B11 B6 101.0(4) . . . . ?
B12 B7 B11 B10 38.1(4) . . . . ?
B12 B7 B11 C2 134.1(4) . . . . ?
B12 B7 C2 B3 102.4(4) . . . . ?
B12 B7 C2 B6 -4.4(4) . . . . ?
B12 B7 C2 B11 -40.0(3) . . . . ?
B12 B7 C2 C1 64.0(4) . . . . ?
B12 B8 B9 B4 -138.6(4) . . . . ?
B12 B8 B9 B5 -101.6(4) . . . . ?
B12 B8 B9 B10 -37.9(4) . . . . ?
B12 B9 B10 B5 -138.9(4) . . . . ?
B12 B9 B10 B6 -102.0(4) . . . . ?
B12 B9 B10 B11 -37.4(4) . . . . ?
B12 B10 B11 B6 -139.6(4) . . . . ?
B12 B10 B11 B7 -37.9(4) . . . . ?
B12 B10 B11 C2 -99.0(4) . . . . ?
B12 B11 C2 B3 3.0(5) . . . . ?
B12 B11 C2 B6 -103.2(4) . . . . ?
B12 B11 C2 B7 40.1(3) . . . . ?
B12 B11 C2 C1 -64.7(4) . . . . ?
C1 B3 B4 B5 33.5(3) . . . . ?
C1 B3 B4 B8 134.7(3) . . . . ?
C1 B3 B4 B9 96.5(4) . . . . ?
C1 B3 B7 B8 -99.7(4) . . . . ?
C1 B3 B7 B11 1.2(5) . . . . ?
C1 B3 B7 B12 -62.2(4) . . . . ?
C1 B3 B7 C2 34.6(3) . . . . ?
C1 B3 B8 B4 -39.2(3) . . . . ?
C1 B3 B8 B7 97.9(3) . . . . ?
C1 B3 B8 B9 -1.8(4) . . . . ?
C1 B3 B8 B12 60.8(4) . . . . ?
C1 B3 C2 B6 -32.8(4) . . . . ?
C1 B3 C2 B7 -139.2(4) . . . . ?
C1 B3 C2 B11 -102.3(4) . . . . ?
C1 B4 B5 B6 34.6(3) . . . . ?
C1 B4 B5 B9 135.1(3) . . . . ?
C1 B4 B5 B10 97.1(4) . . . . ?
C1 B4 B8 B3 39.6(3) . . . . ?
C1 B4 B8 B7 1.1(4) . . . . ?
C1 B4 B8 B9 -98.3(3) . . . . ?
C1 B4 B8 B12 -61.7(4) . . . . ?
C1 B4 B9 B5 -38.6(3) . . . . ?
C1 B4 B9 B8 100.3(3) . . . . ?
C1 B4 B9 B10 -0.6(4) . . . . ?
C1 B4 B9 B12 63.1(4) . . . . ?
C1 B5 B6 B10 134.3(4) . . . . ?
C1 B5 B6 B11 96.2(4) . . . . ?
C1 B5 B6 C2 36.0(3) . . . . ?
C1 B5 B9 B4 38.8(3) . . . . ?
C1 B5 B9 B8 2.2(4) . . . . ?
C1 B5 B9 B10 -98.7(3) . . . . ?
C1 B5 B9 B12 -61.7(4) . . . . ?
C1 B5 B10 B6 -39.9(3) . . . . ?
C1 B5 B10 B9 99.5(3) . . . . ?
C1 B5 B10 B11 -1.1(5) . . . . ?
C1 B5 B10 B12 62.6(4) . . . . ?
C1 B6 B10 B5 38.9(3) . . . . ?
C1 B6 B10 B9 2.5(4) . . . . ?
C1 B6 B10 B11 -98.2(3) . . . . ?
C1 B6 B10 B12 -61.7(4) . . . . ?
C1 B6 B11 B7 -1.8(5) . . . . ?
C1 B6 B11 B10 98.8(4) . . . . ?
C1 B6 B11 B12 62.3(4) . . . . ?
C1 B6 B11 C2 -34.4(3) . . . . ?
C1 B6 C2 B3 32.6(4) . . . . ?
C1 B6 C2 B7 103.3(4) . . . . ?
C1 B6 C2 B11 139.1(4) . . . . ?
C1 C3 C4 C11 -173.8(4) . . . . ?
C1 C3 C5 O1 64.7(6) . . . . ?
C1 C3 C5 O2 -116.4(4) . . . . ?
C2 B3 B4 B5 -3.0(5) . . . . ?
C2 B3 B4 B8 98.1(4) . . . . ?
C2 B3 B4 B9 60.0(4) . . . . ?
C2 B3 B4 C1 -36.5(3) . . . . ?
C2 B3 B7 B8 -134.4(3) . . . . ?
C2 B3 B7 B11 -33.4(3) . . . . ?
C2 B3 B7 B12 -96.8(4) . . . . ?
C2 B3 B8 B4 -98.7(3) . . . . ?
C2 B3 B8 B7 38.5(3) . . . . ?
C2 B3 B8 B9 -61.3(4) . . . . ?
C2 B3 B8 B12 1.3(4) . . . . ?
C2 B3 C1 B4 136.8(4) . . . . ?
C2 B3 C1 B5 100.4(4) . . . . ?
C2 B3 C1 B6 32.2(3) . . . . ?
C2 B3 C1 C3 -108.2(4) . . . . ?
C2 B6 B10 B5 97.6(3) . . . . ?
C2 B6 B10 B9 61.2(4) . . . . ?
C2 B6 B10 B11 -39.5(3) . . . . ?
C2 B6 B10 B12 -3.0(4) . . . . ?
C2 B6 B11 B7 32.6(3) . . . . ?
C2 B6 B11 B10 133.2(4) . . . . ?
C2 B6 B11 B12 96.7(4) . . . . ?
C2 B6 C1 B3 -32.2(4) . . . . ?
C2 B6 C1 B4 -100.0(4) . . . . ?
C2 B6 C1 B5 -136.9(4) . . . . ?
C2 B6 C1 C3 108.2(4) . . . . ?
C2 B7 B8 B3 -39.3(3) . . . . ?
C2 B7 B8 B4 -1.3(4) . . . . ?
C2 B7 B8 B9 61.5(5) . . . . ?
C2 B7 B8 B12 99.0(4) . . . . ?
C2 B7 B11 B6 -33.1(3) . . . . ?
C2 B7 B11 B10 -96.1(4) . . . . ?
C2 B7 B11 B12 -134.1(4) . . . . ?
C2 B7 B12 B8 -98.7(4) . . . . ?
C2 B7 B12 B9 -60.6(4) . . . . ?
C2 B7 B12 B10 2.2(4) . . . . ?
C2 B7 B12 B11 39.4(3) . . . . ?
C2 B11 B12 B7 -39.2(3) . . . . ?
C2 B11 B12 B8 -2.0(4) . . . . ?
C2 B11 B12 B9 61.7(4) . . . . ?
C2 B11 B12 B10 98.6(4) . . . . ?
C2 C1 C3 C4 131.0(4) . . . . ?
C2 C1 C3 C5 -44.3(5) . . . . ?
C3 C1 C2 B3 106.8(4) . . . . ?
C3 C1 C2 B6 -107.0(4) . . . . ?
C3 C1 C2 B7 146.0(4) . . . . ?
C3 C1 C2 B11 -145.6(4) . . . . ?
C3 C4 C11 C12 23.2(7) . . . . ?
C3 C4 C11 C16 -160.6(4) . . . . ?
C4 C3 C5 O1 -110.5(5) . . . . ?
C4 C3 C5 O2 68.4(5) . . . . ?
C4 C11 C12 C13 176.3(4) . . . . ?
C4 C11 C16 C15 -176.4(4) . . . . ?
C5 O2 C6 C7 -174.3(4) . . . . ?
C5 C3 C4 C11 1.2(7) . . . . ?
C6 O2 C5 O1 1.7(6) . . . . ?
C6 O2 C5 C3 -177.3(4) . . . . ?
C11 C12 C13 C14 -0.7(6) . . . . ?
C12 C11 C16 C15 0.0(6) . . . . ?
C12 C13 C14 Cl1 -179.3(3) . . . . ?
C12 C13 C14 C15 1.2(6) . . . . ?
C13 C14 C15 C16 -1.2(6) . . . . ?
C14 C15 C16 C11 0.6(6) . . . . ?
C16 C11 C12 C13 0.0(6) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2015-06-29
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cpd3i_zheng5cult
_database_code_depnum_ccdc_archive 'CCDC 1432248'
_audit_update_record             
;
2015-10-20 deposited with the CCDC.
2016-08-02 downloaded from the CCDC.
;
_audit_creation_date             2015-09-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C13 H21 B10 Br O2'
_chemical_formula_sum            'C13 H21 B10 Br O2'
_chemical_formula_weight         397.31
_chemical_melting_point          ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_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                   14.3765(2)
_cell_length_b                   6.99225(9)
_cell_length_c                   19.7177(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.6871(16)
_cell_angle_gamma                90
_cell_volume                     1908.28(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5452
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      75.0930
_cell_measurement_theta_min      6.3970
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.936
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91397
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless

_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_av_unetI/netI     0.0206

_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10084

_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         67.483
_diffrn_reflns_theta_min         4.659
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3587
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   77.00  108.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -94.0000    0.0000 31

#__ type_ start__ end____ width___ exp.time_
  2 omega  -33.00   69.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       40.8828  -57.0000   60.0000 102

#__ type_ start__ end____ width___ exp.time_
  3 omega   48.00   88.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -30.0000  -60.0000 40

#__ type_ start__ end____ width___ exp.time_
  4 omega   55.00  176.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   15.0000  -90.0000 121

#__ type_ start__ end____ width___ exp.time_
  5 omega  109.00  178.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  125.0000   90.0000 69

#__ type_ start__ end____ width___ exp.time_
  6 omega   94.00  169.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   30.0000  150.0000 75

#__ type_ start__ end____ width___ exp.time_
  7 omega   47.00   98.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -45.0000   90.0000 51

#__ type_ start__ end____ width___ exp.time_
  8 omega   36.00   88.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -45.0000    0.0000 52

#__ type_ start__ end____ width___ exp.time_
  9 omega   37.00   73.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -94.0000    0.0000 36

#__ type_ start__ end____ width___ exp.time_
 10 omega   26.00  107.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -94.0000 -120.0000 81

#__ type_ start__ end____ width___ exp.time_
 11 omega   37.00   98.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -45.0000 -150.0000 61

#__ type_ start__ end____ width___ exp.time_
 12 omega   32.00  108.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -94.0000  120.0000 76

#__ type_ start__ end____ width___ exp.time_
 13 omega  -65.00   31.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8828   57.0000  -30.0000 96

#__ type_ start__ end____ width___ exp.time_
 14 omega -108.00  -15.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8828  -57.0000 -180.0000 93
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.1101141000
_diffrn_orient_matrix_UB_12      0.0296758000
_diffrn_orient_matrix_UB_13      0.0253588000
_diffrn_orient_matrix_UB_21      -0.0033776000
_diffrn_orient_matrix_UB_22      0.1142718000
_diffrn_orient_matrix_UB_23      -0.0674212000
_diffrn_orient_matrix_UB_31      -0.0155796000
_diffrn_orient_matrix_UB_32      0.1861550000
_diffrn_orient_matrix_UB_33      0.0373417000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           0.80
_diffrn_source_power             0.040
_diffrn_source_target            Cu
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3036
_reflns_number_total             3408
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.530
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3408
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0346
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0515P)²+1.1840P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0894
_refine_ls_wR_factor_ref         0.0927
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4A), C12(H12A), C13(H13), C15(H15), C16(H16)
2.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C)
2.d Boron cage BH refined with riding coordinates:
 B3(H3), B4(H4), B5(H5), B6(H6), B7(H7), B8(H8), B9(H9), B10(H10), B11(H11),
 B12(H12), C2(H2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.38776(2) 0.53007(4) 0.91712(2) 0.05181(12) Uani 1 1 d . . . . .
O1 O 0.45821(10) 0.6220(2) 0.55136(8) 0.0386(4) Uani 1 1 d . . . . .
O2 O 0.38286(10) 0.8615(2) 0.58997(8) 0.0343(3) Uani 1 1 d . . . . .
B3 B 0.23342(17) 0.3120(3) 0.44252(13) 0.0313(5) Uani 1 1 d . . . . .
H3 H 0.2519 0.1883 0.4798 0.038 Uiso 1 1 calc R . . . .
B4 B 0.13118(17) 0.4606(4) 0.43687(14) 0.0333(5) Uani 1 1 d . . . . .
H4 H 0.0809 0.4340 0.4705 0.040 Uiso 1 1 calc R . . . .
B5 B 0.15926(17) 0.6977(3) 0.41555(13) 0.0315(5) Uani 1 1 d . . . . .
H5 H 0.1276 0.8260 0.4351 0.038 Uiso 1 1 calc R . . . .
B6 B 0.27938(16) 0.6976(3) 0.40793(12) 0.0283(4) Uani 1 1 d . . . . .
H6 H 0.3279 0.8248 0.4228 0.034 Uiso 1 1 calc R . . . .
B7 B 0.25631(18) 0.3074(3) 0.35855(13) 0.0346(5) Uani 1 1 d . . . . .
H7 H 0.2895 0.1794 0.3401 0.042 Uiso 1 1 calc R . . . .
B8 B 0.13608(18) 0.3072(4) 0.36608(14) 0.0370(5) Uani 1 1 d . . . . .
H8 H 0.0883 0.1786 0.3521 0.044 Uiso 1 1 calc R . . . .
B9 B 0.09014(18) 0.5444(4) 0.34897(14) 0.0363(5) Uani 1 1 d . . . . .
H9 H 0.0117 0.5719 0.3235 0.044 Uiso 1 1 calc R . . . .
B10 B 0.18197(18) 0.6920(4) 0.33104(13) 0.0340(5) Uani 1 1 d . . . . .
H10 H 0.1647 0.8166 0.2941 0.041 Uiso 1 1 calc R . . . .
B11 B 0.28496(18) 0.5439(4) 0.33756(13) 0.0323(5) Uani 1 1 d . . . . .
H11 H 0.3373 0.5705 0.3056 0.039 Uiso 1 1 calc R . . . .
B12 B 0.16755(18) 0.4508(4) 0.30023(13) 0.0352(5) Uani 1 1 d . . . . .
H12 H 0.1407 0.4170 0.2427 0.042 Uiso 1 1 calc R . . . .
C1 C 0.24523(13) 0.5512(3) 0.46798(10) 0.0247(4) Uani 1 1 d . . . . .
C2 C 0.31542(14) 0.4626(3) 0.42171(11) 0.0277(4) Uani 1 1 d . . . . .
H2 H 0.3936 0.4347 0.4478 0.033 Uiso 1 1 calc R . . . .
C3 C 0.29093(13) 0.5908(3) 0.54477(10) 0.0252(4) Uani 1 1 d . . . . .
C4 C 0.24920(14) 0.5316(3) 0.59398(11) 0.0284(4) Uani 1 1 d . . . . .
H4A H 0.1872 0.4751 0.5767 0.034 Uiso 1 1 calc R . . . .
C5 C 0.38666(13) 0.6912(3) 0.56215(10) 0.0271(4) Uani 1 1 d . . . . .
C6 C 0.47498(18) 0.9652(4) 0.61062(19) 0.0567(8) Uani 1 1 d . . . . .
H6A H 0.5172 0.9085 0.6541 0.068 Uiso 1 1 calc R . . . .
H6B H 0.5083 0.9544 0.5729 0.068 Uiso 1 1 calc R . . . .
C7 C 0.4577(2) 1.1607(4) 0.6224(2) 0.0818(12) Uani 1 1 d . . . . .
H7A H 0.4126 1.2141 0.5802 0.123 Uiso 1 1 calc GR . . . .
H7B H 0.5188 1.2315 0.6326 0.123 Uiso 1 1 calc GR . . . .
H7C H 0.4298 1.1715 0.6624 0.123 Uiso 1 1 calc GR . . . .
C11 C 0.28592(15) 0.5419(3) 0.67102(11) 0.0281(4) Uani 1 1 d . . . . .
C12 C 0.38388(15) 0.5537(3) 0.70720(11) 0.0314(4) Uani 1 1 d . . . . .
H12A H 0.4305 0.5631 0.6812 0.038 Uiso 1 1 calc R . . . .
C13 C 0.41426(16) 0.5521(3) 0.77996(11) 0.0324(4) Uani 1 1 d . . . . .
H13 H 0.4810 0.5610 0.8040 0.039 Uiso 1 1 calc R . . . .
C14 C 0.34545(17) 0.5372(3) 0.81725(12) 0.0337(5) Uani 1 1 d . . . . .
C15 C 0.24848(18) 0.5250(3) 0.78366(13) 0.0377(5) Uani 1 1 d . . . . .
H15 H 0.2024 0.5158 0.8101 0.045 Uiso 1 1 calc R . . . .
C16 C 0.21888(16) 0.5264(3) 0.71079(12) 0.0339(5) Uani 1 1 d . . . . .
H16 H 0.1520 0.5167 0.6873 0.041 Uiso 1 1 calc R . . . .


_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
Br1 C14 1.898(2) . ?
O1 C5 1.207(2) . ?
O2 C5 1.318(3) . ?
O2 C6 1.468(3) . ?
B3 B4 1.779(3) . ?
B3 B7 1.773(4) . ?
B3 B8 1.758(3) . ?
B3 C1 1.741(3) . ?
B3 C2 1.711(3) . ?
B4 B5 1.783(3) . ?
B4 B8 1.777(4) . ?
B4 B9 1.773(4) . ?
B4 C1 1.709(3) . ?
B5 B6 1.773(3) . ?
B5 B9 1.776(3) . ?
B5 B10 1.783(3) . ?
B5 C1 1.719(3) . ?
B6 B10 1.764(3) . ?
B6 B11 1.774(3) . ?
B6 C1 1.734(3) . ?
B6 C2 1.722(3) . ?
B7 B8 1.774(4) . ?
B7 B11 1.780(3) . ?
B7 B12 1.778(3) . ?
B7 C2 1.696(3) . ?
B8 B9 1.783(4) . ?
B8 B12 1.793(4) . ?
B9 B10 1.785(4) . ?
B9 B12 1.780(4) . ?
B10 B11 1.783(3) . ?
B10 B12 1.786(3) . ?
B11 B12 1.773(3) . ?
B11 C2 1.696(3) . ?
C1 C2 1.653(3) . ?
C1 C3 1.505(3) . ?
C3 C4 1.337(3) . ?
C3 C5 1.500(3) . ?
C4 C11 1.469(3) . ?
C6 C7 1.420(4) . ?
C11 C12 1.398(3) . ?
C11 C16 1.401(3) . ?
C12 C13 1.382(3) . ?
C13 C14 1.387(3) . ?
C14 C15 1.375(4) . ?
C15 C16 1.384(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
C5 O2 C6 115.22(17) . . ?
B7 B3 B4 108.11(17) . . ?
B8 B3 B4 60.31(14) . . ?
B8 B3 B7 60.32(14) . . ?
C1 B3 B4 58.09(12) . . ?
C1 B3 B7 104.97(16) . . ?
C1 B3 B8 104.97(16) . . ?
C2 B3 B4 103.68(16) . . ?
C2 B3 B7 58.23(13) . . ?
C2 B3 B8 104.26(17) . . ?
C2 B3 C1 57.20(11) . . ?
B3 B4 B5 108.78(16) . . ?
B8 B4 B3 59.26(14) . . ?
B8 B4 B5 108.45(18) . . ?
B9 B4 B3 107.78(18) . . ?
B9 B4 B5 59.93(14) . . ?
B9 B4 B8 60.33(15) . . ?
C1 B4 B3 59.84(12) . . ?
C1 B4 B5 58.93(12) . . ?
C1 B4 B8 105.52(17) . . ?
C1 B4 B9 105.18(17) . . ?
B4 B5 B10 108.07(17) . . ?
B6 B5 B4 107.91(16) . . ?
B6 B5 B9 107.47(17) . . ?
B6 B5 B10 59.48(13) . . ?
B9 B5 B4 59.75(14) . . ?
B9 B5 B10 60.20(14) . . ?
C1 B5 B4 58.40(12) . . ?
C1 B5 B6 59.50(12) . . ?
C1 B5 B9 104.64(16) . . ?
C1 B5 B10 105.38(16) . . ?
B5 B6 B11 108.51(16) . . ?
B10 B6 B5 60.53(13) . . ?
B10 B6 B11 60.52(13) . . ?
C1 B6 B5 58.68(12) . . ?
C1 B6 B10 105.56(16) . . ?
C1 B6 B11 104.92(16) . . ?
C2 B6 B5 104.19(15) . . ?
C2 B6 B10 104.45(15) . . ?
C2 B6 B11 58.00(13) . . ?
C2 B6 C1 57.14(11) . . ?
B3 B7 B8 59.41(14) . . ?
B3 B7 B11 108.26(16) . . ?
B3 B7 B12 108.17(18) . . ?
B8 B7 B11 108.19(17) . . ?
B8 B7 B12 60.63(14) . . ?
B12 B7 B11 59.77(14) . . ?
C2 B7 B3 59.05(12) . . ?
C2 B7 B8 104.19(17) . . ?
C2 B7 B11 58.33(13) . . ?
C2 B7 B12 104.10(16) . . ?
B3 B8 B4 60.43(13) . . ?
B3 B8 B7 60.27(14) . . ?
B3 B8 B9 108.22(17) . . ?
B3 B8 B12 108.17(17) . . ?
B4 B8 B9 59.72(14) . . ?
B4 B8 B12 107.59(17) . . ?
B7 B8 B4 108.16(16) . . ?
B7 B8 B9 107.62(17) . . ?
B7 B8 B12 59.79(14) . . ?
B9 B8 B12 59.70(15) . . ?
B4 B9 B5 60.32(14) . . ?
B4 B9 B8 59.96(14) . . ?
B4 B9 B10 108.44(16) . . ?
B4 B9 B12 108.35(18) . . ?
B5 B9 B8 108.46(16) . . ?
B5 B9 B10 60.10(14) . . ?
B5 B9 B12 108.33(17) . . ?
B8 B9 B10 108.62(17) . . ?
B12 B9 B8 60.42(15) . . ?
B12 B9 B10 60.12(14) . . ?
B5 B10 B9 59.70(14) . . ?
B5 B10 B12 107.76(18) . . ?
B6 B10 B5 59.99(13) . . ?
B6 B10 B9 107.48(17) . . ?
B6 B10 B11 60.01(13) . . ?
B6 B10 B12 107.78(16) . . ?
B9 B10 B12 59.82(15) . . ?
B11 B10 B5 107.69(16) . . ?
B11 B10 B9 107.11(17) . . ?
B11 B10 B12 59.58(14) . . ?
B6 B11 B7 108.58(17) . . ?
B6 B11 B10 59.48(13) . . ?
B7 B11 B10 108.45(17) . . ?
B12 B11 B6 107.93(17) . . ?
B12 B11 B7 60.07(13) . . ?
B12 B11 B10 60.30(14) . . ?
C2 B11 B6 59.47(12) . . ?
C2 B11 B7 58.38(13) . . ?
C2 B11 B10 104.78(17) . . ?
C2 B11 B12 104.37(17) . . ?
B7 B12 B8 59.58(14) . . ?
B7 B12 B9 107.59(18) . . ?
B7 B12 B10 108.38(16) . . ?
B9 B12 B8 59.87(15) . . ?
B9 B12 B10 60.06(14) . . ?
B10 B12 B8 108.13(18) . . ?
B11 B12 B7 60.15(14) . . ?
B11 B12 B8 107.65(17) . . ?
B11 B12 B9 107.74(17) . . ?
B11 B12 B10 60.13(13) . . ?
B4 C1 B3 62.07(13) . . ?
B4 C1 B5 62.67(13) . . ?
B4 C1 B6 113.26(16) . . ?
B5 C1 B3 113.63(15) . . ?
B5 C1 B6 61.82(13) . . ?
B6 C1 B3 113.20(15) . . ?
C2 C1 B3 60.50(12) . . ?
C2 C1 B4 109.44(16) . . ?
C2 C1 B5 109.78(15) . . ?
C2 C1 B6 61.08(12) . . ?
C3 C1 B3 116.69(16) . . ?
C3 C1 B4 123.02(17) . . ?
C3 C1 B5 122.87(16) . . ?
C3 C1 B6 116.82(15) . . ?
C3 C1 C2 117.32(15) . . ?
B3 C2 B6 115.31(15) . . ?
B7 C2 B3 62.71(14) . . ?
B7 C2 B6 115.14(16) . . ?
B11 C2 B3 115.38(16) . . ?
B11 C2 B6 62.53(13) . . ?
B11 C2 B7 63.29(14) . . ?
C1 C2 B3 62.30(12) . . ?
C1 C2 B6 61.78(12) . . ?
C1 C2 B7 112.66(16) . . ?
C1 C2 B11 112.32(16) . . ?
C4 C3 C1 120.91(17) . . ?
C4 C3 C5 122.91(18) . . ?
C5 C3 C1 116.12(16) . . ?
C3 C4 C11 128.98(18) . . ?
O1 C5 O2 124.65(18) . . ?
O1 C5 C3 123.07(18) . . ?
O2 C5 C3 112.28(16) . . ?
C7 C6 O2 109.7(2) . . ?
C12 C11 C4 124.14(19) . . ?
C12 C11 C16 118.0(2) . . ?
C16 C11 C4 117.75(19) . . ?
C13 C12 C11 121.41(19) . . ?
C12 C13 C14 118.7(2) . . ?
C13 C14 Br1 118.53(17) . . ?
C15 C14 Br1 119.79(17) . . ?
C15 C14 C13 121.7(2) . . ?
C14 C15 C16 119.1(2) . . ?
C15 C16 C11 121.1(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Br1 C14 C15 C16 -178.67(16) . . . . ?
B3 B4 B5 B6 -0.1(2) . . . . ?
B3 B4 B5 B9 100.12(19) . . . . ?
B3 B4 B5 B10 62.8(2) . . . . ?
B3 B4 B5 C1 -34.47(15) . . . . ?
B3 B4 B8 B7 -38.16(16) . . . . ?
B3 B4 B8 B9 -138.39(18) . . . . ?
B3 B4 B8 B12 -101.32(18) . . . . ?
B3 B4 B9 B5 -101.83(17) . . . . ?
B3 B4 B9 B8 36.83(16) . . . . ?
B3 B4 B9 B10 -64.5(2) . . . . ?
B3 B4 B9 B12 -0.7(2) . . . . ?
B3 B4 C1 B5 141.70(17) . . . . ?
B3 B4 C1 B6 104.91(17) . . . . ?
B3 B4 C1 C2 38.90(15) . . . . ?
B3 B4 C1 C3 -105.2(2) . . . . ?
B3 B7 B8 B4 38.24(16) . . . . ?
B3 B7 B8 B9 101.33(18) . . . . ?
B3 B7 B8 B12 138.44(18) . . . . ?
B3 B7 B11 B6 -0.4(2) . . . . ?
B3 B7 B11 B10 -63.5(2) . . . . ?
B3 B7 B11 B12 -100.82(19) . . . . ?
B3 B7 B11 C2 32.87(15) . . . . ?
B3 B7 B12 B8 -36.95(16) . . . . ?
B3 B7 B12 B9 0.2(2) . . . . ?
B3 B7 B12 B10 63.7(2) . . . . ?
B3 B7 B12 B11 100.98(18) . . . . ?
B3 B7 C2 B6 -106.82(18) . . . . ?
B3 B7 C2 B11 -143.06(17) . . . . ?
B3 B7 C2 C1 -38.54(16) . . . . ?
B3 B8 B9 B4 -37.45(17) . . . . ?
B3 B8 B9 B5 -0.2(2) . . . . ?
B3 B8 B9 B10 63.5(2) . . . . ?
B3 B8 B9 B12 100.83(19) . . . . ?
B3 B8 B12 B7 37.32(16) . . . . ?
B3 B8 B12 B9 -100.92(19) . . . . ?
B3 B8 B12 B10 -63.8(2) . . . . ?
B3 B8 B12 B11 -0.3(2) . . . . ?
B3 C1 C2 B6 146.07(16) . . . . ?
B3 C1 C2 B7 38.71(16) . . . . ?
B3 C1 C2 B11 107.92(17) . . . . ?
B3 C1 C3 C4 -63.1(2) . . . . ?
B3 C1 C3 C5 114.25(19) . . . . ?
B4 B3 B7 B8 -38.17(16) . . . . ?
B4 B3 B7 B11 62.6(2) . . . . ?
B4 B3 B7 B12 -0.7(2) . . . . ?
B4 B3 B7 C2 95.18(17) . . . . ?
B4 B3 B8 B7 137.45(17) . . . . ?
B4 B3 B8 B9 37.14(17) . . . . ?
B4 B3 B8 B12 100.34(19) . . . . ?
B4 B3 C1 B5 -36.94(17) . . . . ?
B4 B3 C1 B6 -105.02(18) . . . . ?
B4 B3 C1 C2 -137.13(17) . . . . ?
B4 B3 C1 C3 115.07(19) . . . . ?
B4 B3 C2 B6 3.5(2) . . . . ?
B4 B3 C2 B7 -103.03(17) . . . . ?
B4 B3 C2 B11 -66.6(2) . . . . ?
B4 B3 C2 C1 36.47(14) . . . . ?
B4 B5 B6 B10 100.83(18) . . . . ?
B4 B5 B6 B11 62.6(2) . . . . ?
B4 B5 B6 C1 -33.96(15) . . . . ?
B4 B5 B6 C2 2.0(2) . . . . ?
B4 B5 B9 B8 -37.07(17) . . . . ?
B4 B5 B9 B10 -138.39(18) . . . . ?
B4 B5 B9 B12 -101.13(19) . . . . ?
B4 B5 B10 B6 -100.56(17) . . . . ?
B4 B5 B10 B9 37.11(16) . . . . ?
B4 B5 B10 B11 -62.8(2) . . . . ?
B4 B5 B10 B12 0.1(2) . . . . ?
B4 B5 C1 B3 36.71(17) . . . . ?
B4 B5 C1 B6 141.38(17) . . . . ?
B4 B5 C1 C2 102.26(17) . . . . ?
B4 B5 C1 C3 -113.3(2) . . . . ?
B4 B8 B9 B5 37.23(17) . . . . ?
B4 B8 B9 B10 101.00(18) . . . . ?
B4 B8 B9 B12 138.29(17) . . . . ?
B4 B8 B12 B7 101.17(17) . . . . ?
B4 B8 B12 B9 -37.07(16) . . . . ?
B4 B8 B12 B10 0.1(2) . . . . ?
B4 B8 B12 B11 63.6(2) . . . . ?
B4 B9 B10 B5 -37.45(17) . . . . ?
B4 B9 B10 B6 0.2(2) . . . . ?
B4 B9 B10 B11 63.4(2) . . . . ?
B4 B9 B10 B12 101.02(19) . . . . ?
B4 B9 B12 B7 0.3(2) . . . . ?
B4 B9 B12 B8 37.36(16) . . . . ?
B4 B9 B12 B10 -101.17(18) . . . . ?
B4 B9 B12 B11 -63.1(2) . . . . ?
B4 C1 C2 B3 -39.60(15) . . . . ?
B4 C1 C2 B6 106.47(17) . . . . ?
B4 C1 C2 B7 -0.9(2) . . . . ?
B4 C1 C2 B11 68.3(2) . . . . ?
B4 C1 C3 C4 9.5(3) . . . . ?
B4 C1 C3 C5 -173.11(17) . . . . ?
B5 B4 B8 B3 101.33(17) . . . . ?
B5 B4 B8 B7 63.2(2) . . . . ?
B5 B4 B8 B9 -37.06(16) . . . . ?
B5 B4 B8 B12 0.0(2) . . . . ?
B5 B4 B9 B8 138.66(18) . . . . ?
B5 B4 B9 B10 37.36(17) . . . . ?
B5 B4 B9 B12 101.09(19) . . . . ?
B5 B4 C1 B3 -141.70(17) . . . . ?
B5 B4 C1 B6 -36.78(16) . . . . ?
B5 B4 C1 C2 -102.80(17) . . . . ?
B5 B4 C1 C3 113.1(2) . . . . ?
B5 B6 B10 B9 -37.55(16) . . . . ?
B5 B6 B10 B11 -137.60(17) . . . . ?
B5 B6 B10 B12 -100.65(19) . . . . ?
B5 B6 B11 B7 -62.7(2) . . . . ?
B5 B6 B11 B10 38.25(16) . . . . ?
B5 B6 B11 B12 0.9(2) . . . . ?
B5 B6 B11 C2 -95.49(17) . . . . ?
B5 B6 C1 B3 105.37(17) . . . . ?
B5 B6 C1 B4 37.12(16) . . . . ?
B5 B6 C1 C2 137.28(16) . . . . ?
B5 B6 C1 C3 -114.77(18) . . . . ?
B5 B6 C2 B3 -3.6(2) . . . . ?
B5 B6 C2 B7 66.7(2) . . . . ?
B5 B6 C2 B11 103.19(17) . . . . ?
B5 B6 C2 C1 -36.71(14) . . . . ?
B5 B9 B10 B6 37.69(16) . . . . ?
B5 B9 B10 B11 100.85(18) . . . . ?
B5 B9 B10 B12 138.48(17) . . . . ?
B5 B9 B12 B7 64.2(2) . . . . ?
B5 B9 B12 B8 101.28(18) . . . . ?
B5 B9 B12 B10 -37.26(16) . . . . ?
B5 B9 B12 B11 0.8(2) . . . . ?
B5 B10 B11 B6 -37.80(15) . . . . ?
B5 B10 B11 B7 63.3(2) . . . . ?
B5 B10 B11 B12 100.61(19) . . . . ?
B5 B10 B11 C2 2.3(2) . . . . ?
B5 B10 B12 B7 -63.2(2) . . . . ?
B5 B10 B12 B8 -0.1(2) . . . . ?
B5 B10 B12 B9 36.94(16) . . . . ?
B5 B10 B12 B11 -100.48(18) . . . . ?
B5 C1 C2 B3 -106.62(16) . . . . ?
B5 C1 C2 B6 39.46(15) . . . . ?
B5 C1 C2 B7 -67.9(2) . . . . ?
B5 C1 C2 B11 1.3(2) . . . . ?
B5 C1 C3 C4 86.1(2) . . . . ?
B5 C1 C3 C5 -96.5(2) . . . . ?
B6 B5 B9 B4 100.93(18) . . . . ?
B6 B5 B9 B8 63.9(2) . . . . ?
B6 B5 B9 B10 -37.46(16) . . . . ?
B6 B5 B9 B12 -0.2(2) . . . . ?
B6 B5 B10 B9 137.67(17) . . . . ?
B6 B5 B10 B11 37.80(15) . . . . ?
B6 B5 B10 B12 100.68(18) . . . . ?
B6 B5 C1 B3 -104.68(17) . . . . ?
B6 B5 C1 B4 -141.38(17) . . . . ?
B6 B5 C1 C2 -39.13(14) . . . . ?
B6 B5 C1 C3 105.27(19) . . . . ?
B6 B10 B11 B7 101.14(18) . . . . ?
B6 B10 B11 B12 138.40(18) . . . . ?
B6 B10 B11 C2 40.06(14) . . . . ?
B6 B10 B12 B7 0.1(2) . . . . ?
B6 B10 B12 B8 63.2(2) . . . . ?
B6 B10 B12 B9 100.27(18) . . . . ?
B6 B10 B12 B11 -37.14(16) . . . . ?
B6 B11 B12 B7 -101.55(18) . . . . ?
B6 B11 B12 B8 -64.2(2) . . . . ?
B6 B11 B12 B9 -1.0(2) . . . . ?
B6 B11 B12 B10 36.95(16) . . . . ?
B6 B11 C2 B3 106.66(18) . . . . ?
B6 B11 C2 B7 142.90(17) . . . . ?
B6 B11 C2 C1 37.84(15) . . . . ?
B6 C1 C2 B3 -146.07(16) . . . . ?
B6 C1 C2 B7 -107.36(18) . . . . ?
B6 C1 C2 B11 -38.15(15) . . . . ?
B6 C1 C3 C4 158.46(18) . . . . ?
B6 C1 C3 C5 -24.2(2) . . . . ?
B7 B3 B4 B5 -62.6(2) . . . . ?
B7 B3 B4 B8 38.18(16) . . . . ?
B7 B3 B4 B9 0.9(2) . . . . ?
B7 B3 B4 C1 -96.69(17) . . . . ?
B7 B3 B8 B4 -137.45(17) . . . . ?
B7 B3 B8 B9 -100.31(19) . . . . ?
B7 B3 B8 B12 -37.12(17) . . . . ?
B7 B3 C1 B4 102.27(17) . . . . ?
B7 B3 C1 B5 65.3(2) . . . . ?
B7 B3 C1 B6 -2.7(2) . . . . ?
B7 B3 C1 C2 -34.86(14) . . . . ?
B7 B3 C1 C3 -142.66(17) . . . . ?
B7 B3 C2 B6 106.54(18) . . . . ?
B7 B3 C2 B11 36.45(17) . . . . ?
B7 B3 C2 C1 139.50(16) . . . . ?
B7 B8 B9 B4 -101.14(18) . . . . ?
B7 B8 B9 B5 -63.9(2) . . . . ?
B7 B8 B9 B10 -0.1(2) . . . . ?
B7 B8 B9 B12 37.15(16) . . . . ?
B7 B8 B12 B9 -138.24(17) . . . . ?
B7 B8 B12 B10 -101.10(18) . . . . ?
B7 B8 B12 B11 -37.58(16) . . . . ?
B7 B11 B12 B8 37.32(17) . . . . ?
B7 B11 B12 B9 100.5(2) . . . . ?
B7 B11 B12 B10 138.50(18) . . . . ?
B7 B11 C2 B3 -36.23(17) . . . . ?
B7 B11 C2 B6 -142.90(17) . . . . ?
B7 B11 C2 C1 -105.05(18) . . . . ?
B8 B3 B4 B5 -100.76(19) . . . . ?
B8 B3 B4 B9 -37.30(16) . . . . ?
B8 B3 B4 C1 -134.86(18) . . . . ?
B8 B3 B7 B11 100.76(18) . . . . ?
B8 B3 B7 B12 37.48(16) . . . . ?
B8 B3 B7 C2 133.35(17) . . . . ?
B8 B3 C1 B4 39.59(16) . . . . ?
B8 B3 C1 B5 2.7(2) . . . . ?
B8 B3 C1 B6 -65.4(2) . . . . ?
B8 B3 C1 C2 -97.53(18) . . . . ?
B8 B3 C1 C3 154.67(17) . . . . ?
B8 B3 C2 B6 65.9(2) . . . . ?
B8 B3 C2 B7 -40.69(16) . . . . ?
B8 B3 C2 B11 -4.2(2) . . . . ?
B8 B3 C2 C1 98.82(17) . . . . ?
B8 B4 B5 B6 -63.0(2) . . . . ?
B8 B4 B5 B9 37.23(16) . . . . ?
B8 B4 B5 B10 -0.1(2) . . . . ?
B8 B4 B5 C1 -97.37(18) . . . . ?
B8 B4 B9 B5 -138.66(18) . . . . ?
B8 B4 B9 B10 -101.30(19) . . . . ?
B8 B4 B9 B12 -37.57(16) . . . . ?
B8 B4 C1 B3 -39.22(16) . . . . ?
B8 B4 C1 B5 102.48(18) . . . . ?
B8 B4 C1 B6 65.7(2) . . . . ?
B8 B4 C1 C2 -0.3(2) . . . . ?
B8 B4 C1 C3 -144.39(18) . . . . ?
B8 B7 B11 B6 62.5(2) . . . . ?
B8 B7 B11 B10 -0.6(2) . . . . ?
B8 B7 B11 B12 -37.93(17) . . . . ?
B8 B7 B11 C2 95.76(18) . . . . ?
B8 B7 B12 B9 37.17(16) . . . . ?
B8 B7 B12 B10 100.7(2) . . . . ?
B8 B7 B12 B11 137.93(18) . . . . ?
B8 B7 C2 B3 40.22(15) . . . . ?
B8 B7 C2 B6 -66.6(2) . . . . ?
B8 B7 C2 B11 -102.85(18) . . . . ?
B8 B7 C2 C1 1.7(2) . . . . ?
B8 B9 B10 B5 -101.06(18) . . . . ?
B8 B9 B10 B6 -63.4(2) . . . . ?
B8 B9 B10 B11 -0.2(2) . . . . ?
B8 B9 B10 B12 37.42(16) . . . . ?
B8 B9 B12 B7 -37.04(16) . . . . ?
B8 B9 B12 B10 -138.54(17) . . . . ?
B8 B9 B12 B11 -100.51(19) . . . . ?
B9 B4 B5 B6 -100.19(18) . . . . ?
B9 B4 B5 B10 -37.31(16) . . . . ?
B9 B4 B5 C1 -134.60(18) . . . . ?
B9 B4 B8 B3 138.39(18) . . . . ?
B9 B4 B8 B7 100.22(19) . . . . ?
B9 B4 B8 B12 37.07(16) . . . . ?
B9 B4 C1 B3 -102.02(19) . . . . ?
B9 B4 C1 B5 39.68(16) . . . . ?
B9 B4 C1 B6 2.9(2) . . . . ?
B9 B4 C1 C2 -63.1(2) . . . . ?
B9 B4 C1 C3 152.80(18) . . . . ?
B9 B5 B6 B10 37.78(16) . . . . ?
B9 B5 B6 B11 -0.5(2) . . . . ?
B9 B5 B6 C1 -97.01(17) . . . . ?
B9 B5 B6 C2 -61.01(19) . . . . ?
B9 B5 B10 B6 -137.67(17) . . . . ?
B9 B5 B10 B11 -99.87(18) . . . . ?
B9 B5 B10 B12 -36.99(16) . . . . ?
B9 B5 C1 B3 -2.8(2) . . . . ?
B9 B5 C1 B4 -39.48(16) . . . . ?
B9 B5 C1 B6 101.91(18) . . . . ?
B9 B5 C1 C2 62.78(19) . . . . ?
B9 B5 C1 C3 -152.82(18) . . . . ?
B9 B8 B12 B7 138.24(17) . . . . ?
B9 B8 B12 B10 37.14(16) . . . . ?
B9 B8 B12 B11 100.66(19) . . . . ?
B9 B10 B11 B6 -100.67(18) . . . . ?
B9 B10 B11 B7 0.5(2) . . . . ?
B9 B10 B11 B12 37.74(17) . . . . ?
B9 B10 B11 C2 -60.6(2) . . . . ?
B9 B10 B12 B7 -100.1(2) . . . . ?
B9 B10 B12 B8 -37.05(16) . . . . ?
B9 B10 B12 B11 -137.42(18) . . . . ?
B10 B5 B6 B11 -38.24(16) . . . . ?
B10 B5 B6 C1 -134.79(16) . . . . ?
B10 B5 B6 C2 -98.79(17) . . . . ?
B10 B5 B9 B4 138.39(18) . . . . ?
B10 B5 B9 B8 101.32(19) . . . . ?
B10 B5 B9 B12 37.27(17) . . . . ?
B10 B5 C1 B3 -65.3(2) . . . . ?
B10 B5 C1 B4 -102.03(18) . . . . ?
B10 B5 C1 B6 39.35(15) . . . . ?
B10 B5 C1 C2 0.2(2) . . . . ?
B10 B5 C1 C3 144.62(18) . . . . ?
B10 B6 B11 B7 -100.92(18) . . . . ?
B10 B6 B11 B12 -37.31(16) . . . . ?
B10 B6 B11 C2 -133.74(17) . . . . ?
B10 B6 C1 B3 65.48(19) . . . . ?
B10 B6 C1 B4 -2.8(2) . . . . ?
B10 B6 C1 B5 -39.89(15) . . . . ?
B10 B6 C1 C2 97.39(16) . . . . ?
B10 B6 C1 C3 -154.67(16) . . . . ?
B10 B6 C2 B3 -66.3(2) . . . . ?
B10 B6 C2 B7 4.0(2) . . . . ?
B10 B6 C2 B11 40.50(15) . . . . ?
B10 B6 C2 C1 -99.40(16) . . . . ?
B10 B9 B12 B7 101.49(18) . . . . ?
B10 B9 B12 B8 138.54(17) . . . . ?
B10 B9 B12 B11 38.03(16) . . . . ?
B10 B11 B12 B7 -138.50(18) . . . . ?
B10 B11 B12 B8 -101.17(19) . . . . ?
B10 B11 B12 B9 -38.00(17) . . . . ?
B10 B11 C2 B3 66.6(2) . . . . ?
B10 B11 C2 B6 -40.07(15) . . . . ?
B10 B11 C2 B7 102.83(18) . . . . ?
B10 B11 C2 C1 -2.2(2) . . . . ?
B11 B6 B10 B5 137.60(17) . . . . ?
B11 B6 B10 B9 100.05(19) . . . . ?
B11 B6 B10 B12 36.95(17) . . . . ?
B11 B6 C1 B3 2.5(2) . . . . ?
B11 B6 C1 B4 -65.7(2) . . . . ?
B11 B6 C1 B5 -102.86(17) . . . . ?
B11 B6 C1 C2 34.42(14) . . . . ?
B11 B6 C1 C3 142.37(16) . . . . ?
B11 B6 C2 B3 -106.76(18) . . . . ?
B11 B6 C2 B7 -36.53(17) . . . . ?
B11 B6 C2 C1 -139.90(16) . . . . ?
B11 B7 B8 B3 -100.89(18) . . . . ?
B11 B7 B8 B4 -62.7(2) . . . . ?
B11 B7 B8 B9 0.4(2) . . . . ?
B11 B7 B8 B12 37.54(16) . . . . ?
B11 B7 B12 B8 -137.93(18) . . . . ?
B11 B7 B12 B9 -100.76(19) . . . . ?
B11 B7 B12 B10 -37.27(17) . . . . ?
B11 B7 C2 B3 143.06(17) . . . . ?
B11 B7 C2 B6 36.24(17) . . . . ?
B11 B7 C2 C1 104.52(18) . . . . ?
B11 B10 B12 B7 37.28(17) . . . . ?
B11 B10 B12 B8 100.36(18) . . . . ?
B11 B10 B12 B9 137.42(18) . . . . ?
B12 B7 B8 B3 -138.44(18) . . . . ?
B12 B7 B8 B4 -100.20(19) . . . . ?
B12 B7 B8 B9 -37.11(16) . . . . ?
B12 B7 B11 B6 100.44(19) . . . . ?
B12 B7 B11 B10 37.36(16) . . . . ?
B12 B7 B11 C2 133.69(18) . . . . ?
B12 B7 C2 B3 102.96(19) . . . . ?
B12 B7 C2 B6 -3.9(2) . . . . ?
B12 B7 C2 B11 -40.11(17) . . . . ?
B12 B7 C2 C1 64.4(2) . . . . ?
B12 B8 B9 B4 -138.29(17) . . . . ?
B12 B8 B9 B5 -101.05(19) . . . . ?
B12 B8 B9 B10 -37.29(16) . . . . ?
B12 B9 B10 B5 -138.48(17) . . . . ?
B12 B9 B10 B6 -100.79(18) . . . . ?
B12 B9 B10 B11 -37.63(16) . . . . ?
B12 B10 B11 B6 -138.40(18) . . . . ?
B12 B10 B11 B7 -37.26(16) . . . . ?
B12 B10 B11 C2 -98.34(18) . . . . ?
B12 B11 C2 B3 4.1(2) . . . . ?
B12 B11 C2 B6 -102.59(18) . . . . ?
B12 B11 C2 B7 40.31(16) . . . . ?
B12 B11 C2 C1 -64.7(2) . . . . ?
C1 B3 B4 B5 34.11(15) . . . . ?
C1 B3 B4 B8 134.86(18) . . . . ?
C1 B3 B4 B9 97.57(18) . . . . ?
C1 B3 B7 B8 -98.94(17) . . . . ?
C1 B3 B7 B11 1.8(2) . . . . ?
C1 B3 B7 B12 -61.46(19) . . . . ?
C1 B3 B7 C2 34.41(14) . . . . ?
C1 B3 B8 B4 -38.52(15) . . . . ?
C1 B3 B8 B7 98.93(17) . . . . ?
C1 B3 B8 B9 -1.4(2) . . . . ?
C1 B3 B8 B12 61.8(2) . . . . ?
C1 B3 C2 B6 -32.96(15) . . . . ?
C1 B3 C2 B7 -139.50(16) . . . . ?
C1 B3 C2 B11 -103.05(18) . . . . ?
C1 B4 B5 B6 34.41(15) . . . . ?
C1 B4 B5 B9 134.60(18) . . . . ?
C1 B4 B5 B10 97.29(17) . . . . ?
C1 B4 B8 B3 39.50(15) . . . . ?
C1 B4 B8 B7 1.3(2) . . . . ?
C1 B4 B8 B9 -98.89(18) . . . . ?
C1 B4 B8 B12 -61.8(2) . . . . ?
C1 B4 B9 B5 -39.19(15) . . . . ?
C1 B4 B9 B8 99.46(18) . . . . ?
C1 B4 B9 B10 -1.8(2) . . . . ?
C1 B4 B9 B12 61.9(2) . . . . ?
C1 B5 B6 B10 134.79(16) . . . . ?
C1 B5 B6 B11 96.55(17) . . . . ?
C1 B5 B6 C2 36.00(14) . . . . ?
C1 B5 B9 B4 38.82(15) . . . . ?
C1 B5 B9 B8 1.7(2) . . . . ?
C1 B5 B9 B10 -99.57(17) . . . . ?
C1 B5 B9 B12 -62.3(2) . . . . ?
C1 B5 B10 B6 -39.36(14) . . . . ?
C1 B5 B10 B9 98.31(17) . . . . ?
C1 B5 B10 B11 -1.6(2) . . . . ?
C1 B5 B10 B12 61.3(2) . . . . ?
C1 B6 B10 B5 39.00(15) . . . . ?
C1 B6 B10 B9 1.4(2) . . . . ?
C1 B6 B10 B11 -98.60(17) . . . . ?
C1 B6 B10 B12 -61.6(2) . . . . ?
C1 B6 B11 B7 -1.2(2) . . . . ?
C1 B6 B11 B10 99.69(17) . . . . ?
C1 B6 B11 B12 62.4(2) . . . . ?
C1 B6 B11 C2 -34.05(14) . . . . ?
C1 B6 C2 B3 33.14(15) . . . . ?
C1 B6 C2 B7 103.37(18) . . . . ?
C1 B6 C2 B11 139.90(16) . . . . ?
C1 C3 C4 C11 174.34(18) . . . . ?
C1 C3 C5 O1 -64.0(3) . . . . ?
C1 C3 C5 O2 115.87(19) . . . . ?
C2 B3 B4 B5 -2.0(2) . . . . ?
C2 B3 B4 B8 98.81(18) . . . . ?
C2 B3 B4 B9 61.5(2) . . . . ?
C2 B3 B4 C1 -36.06(14) . . . . ?
C2 B3 B7 B8 -133.35(17) . . . . ?
C2 B3 B7 B11 -32.58(15) . . . . ?
C2 B3 B7 B12 -95.87(18) . . . . ?
C2 B3 B8 B4 -97.82(17) . . . . ?
C2 B3 B8 B7 39.64(15) . . . . ?
C2 B3 B8 B9 -60.7(2) . . . . ?
C2 B3 B8 B12 2.5(2) . . . . ?
C2 B3 C1 B4 137.13(17) . . . . ?
C2 B3 C1 B5 100.18(17) . . . . ?
C2 B3 C1 B6 32.11(15) . . . . ?
C2 B3 C1 C3 -107.80(18) . . . . ?
C2 B6 B10 B5 98.35(17) . . . . ?
C2 B6 B10 B9 60.8(2) . . . . ?
C2 B6 B10 B11 -39.25(15) . . . . ?
C2 B6 B10 B12 -2.3(2) . . . . ?
C2 B6 B11 B7 32.82(15) . . . . ?
C2 B6 B11 B10 133.74(17) . . . . ?
C2 B6 B11 B12 96.43(18) . . . . ?
C2 B6 C1 B3 -31.90(15) . . . . ?
C2 B6 C1 B4 -100.16(17) . . . . ?
C2 B6 C1 B5 -137.28(16) . . . . ?
C2 B6 C1 C3 107.95(17) . . . . ?
C2 B7 B8 B3 -40.04(15) . . . . ?
C2 B7 B8 B4 -1.8(2) . . . . ?
C2 B7 B8 B9 61.3(2) . . . . ?
C2 B7 B8 B12 98.40(18) . . . . ?
C2 B7 B11 B6 -33.25(15) . . . . ?
C2 B7 B11 B10 -96.33(18) . . . . ?
C2 B7 B11 B12 -133.69(18) . . . . ?
C2 B7 B12 B8 -98.55(18) . . . . ?
C2 B7 B12 B9 -61.4(2) . . . . ?
C2 B7 B12 B10 2.1(2) . . . . ?
C2 B7 B12 B11 39.38(16) . . . . ?
C2 B11 B12 B7 -39.47(15) . . . . ?
C2 B11 B12 B8 -2.1(2) . . . . ?
C2 B11 B12 B9 61.0(2) . . . . ?
C2 B11 B12 B10 99.03(18) . . . . ?
C2 C1 C3 C4 -131.95(19) . . . . ?
C2 C1 C3 C5 45.4(2) . . . . ?
C3 C1 C2 B3 106.78(18) . . . . ?
C3 C1 C2 B6 -107.15(18) . . . . ?
C3 C1 C2 B7 145.49(17) . . . . ?
C3 C1 C2 B11 -145.30(17) . . . . ?
C3 C4 C11 C12 -23.8(3) . . . . ?
C3 C4 C11 C16 160.5(2) . . . . ?
C4 C3 C5 O1 113.3(2) . . . . ?
C4 C3 C5 O2 -66.8(2) . . . . ?
C4 C11 C12 C13 -176.30(19) . . . . ?
C4 C11 C16 C15 176.69(19) . . . . ?
C5 O2 C6 C7 165.0(3) . . . . ?
C5 C3 C4 C11 -2.8(3) . . . . ?
C6 O2 C5 O1 -2.2(3) . . . . ?
C6 O2 C5 C3 177.9(2) . . . . ?
C11 C12 C13 C14 0.4(3) . . . . ?
C12 C11 C16 C15 0.7(3) . . . . ?
C12 C13 C14 Br1 178.80(16) . . . . ?
C12 C13 C14 C15 -0.3(3) . . . . ?
C13 C14 C15 C16 0.4(3) . . . . ?
C14 C15 C16 C11 -0.6(3) . . . . ?
C16 C11 C12 C13 -0.6(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2015-05-29
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cpd3j_zheng12cult
_database_code_depnum_ccdc_archive 'CCDC 1432249'
_audit_update_record             
;
2015-10-20 deposited with the CCDC.
2016-08-02 downloaded from the CCDC.
;
_audit_creation_date             2015-09-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H26 B10 O2'
_chemical_formula_sum            'C19 H26 B10 O2'
_chemical_formula_weight         394.50
_chemical_melting_point          ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.59137(16)
_cell_length_b                   7.11207(7)
_cell_length_c                   20.7564(2)
_cell_angle_alpha                90
_cell_angle_beta                 106.7856(11)
_cell_angle_gamma                90
_cell_volume                     2203.55(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6816
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      75.2860
_cell_measurement_theta_min      6.0080
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.499
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49772
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless

_exptl_crystal_density_diffrn    1.189
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0109
_diffrn_reflns_av_unetI/netI     0.0132

_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            9225

_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         67.497
_diffrn_reflns_theta_min         4.450
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3587
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   36.00   98.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -45.0000  -30.0000 62

#__ type_ start__ end____ width___ exp.time_
  2 omega  -49.00   35.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8828   37.0000 -150.0000 84

#__ type_ start__ end____ width___ exp.time_
  3 omega  -87.00   41.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8828   19.0000  120.0000 128

#__ type_ start__ end____ width___ exp.time_
  4 omega  100.00  178.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  111.0000 -150.0000 78

#__ type_ start__ end____ width___ exp.time_
  5 omega   26.00  108.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -94.0000   30.0000 82

#__ type_ start__ end____ width___ exp.time_
  6 omega   80.00  178.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   30.0000   30.0000 98

#__ type_ start__ end____ width___ exp.time_
  7 omega   83.00  178.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   45.0000  120.0000 95

#__ type_ start__ end____ width___ exp.time_
  8 omega   33.00   90.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -30.0000 -150.0000 57

#__ type_ start__ end____ width___ exp.time_
  9 omega -120.00   -7.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8828  -77.0000   90.0000 113

#__ type_ start__ end____ width___ exp.time_
 10 omega    1.00   26.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       40.8828  -99.0000  -60.0000 25
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0908498000
_diffrn_orient_matrix_UB_12      -0.1027257000
_diffrn_orient_matrix_UB_13      0.0191214000
_diffrn_orient_matrix_UB_21      -0.0398974000
_diffrn_orient_matrix_UB_22      -0.1533324000
_diffrn_orient_matrix_UB_23      -0.0525422000
_diffrn_orient_matrix_UB_31      0.0283749000
_diffrn_orient_matrix_UB_32      0.1133666000
_diffrn_orient_matrix_UB_33      -0.0537063000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           0.80
_diffrn_source_power             0.040
_diffrn_source_target            Cu
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3738
_reflns_number_total             3928
_reflns_odcompleteness_completeness 98.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.247
_refine_diff_density_min         -0.325
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         3928
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0373
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0580P)²+0.7570P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0969
_refine_ls_wR_factor_ref         0.0984
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4A), C12(H12A), C13(H13), C15(H15), C16(H16), C18(H18), C19(H19),
 C20(H20), C21(H21), C22(H22)
2.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C)
2.d Boron cage BH refined with riding coordinates:
 B3(H3), B4(H4), B5(H5), B6(H6), B7(H7), B8(H8), B9(H9), B10(H10), B11(H11),
 B12(H12), C2(H2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.08994(5) 0.59963(12) 0.55018(4) 0.0242(2) Uani 1 1 d . . . . .
O2 O 0.18373(5) 0.84749(11) 0.57045(4) 0.02039(19) Uani 1 1 d . . . . .
B3 B 0.10557(8) 0.68744(18) 0.39594(6) 0.0189(3) Uani 1 1 d . . . . .
H3 H 0.0761 0.8087 0.4167 0.023 Uiso 1 1 calc R . . . .
B4 B 0.21404(8) 0.69778(18) 0.38464(6) 0.0189(3) Uani 1 1 d . . . . .
H4 H 0.2565 0.8272 0.3976 0.023 Uiso 1 1 calc R . . . .
B5 B 0.26147(8) 0.46770(18) 0.39816(6) 0.0182(3) Uani 1 1 d . . . . .
H5 H 0.3354 0.4469 0.4200 0.022 Uiso 1 1 calc R . . . .
B6 B 0.18309(8) 0.31301(17) 0.41842(6) 0.0181(3) Uani 1 1 d . . . . .
H6 H 0.2041 0.1913 0.4537 0.022 Uiso 1 1 calc R . . . .
B7 B 0.03831(8) 0.53374(19) 0.33426(6) 0.0199(3) Uani 1 1 d . . . . .
H7 H -0.0358 0.5546 0.3140 0.024 Uiso 1 1 calc R . . . .
B8 B 0.11695(8) 0.68775(18) 0.31361(6) 0.0208(3) Uani 1 1 d . . . . .
H8 H 0.0953 0.8105 0.2789 0.025 Uiso 1 1 calc R . . . .
B9 B 0.21345(8) 0.55087(18) 0.31493(6) 0.0198(3) Uani 1 1 d . . . . .
H9 H 0.2555 0.5838 0.2808 0.024 Uiso 1 1 calc R . . . .
B10 B 0.19471(8) 0.31351(18) 0.33613(6) 0.0200(3) Uani 1 1 d . . . . .
H10 H 0.2243 0.1907 0.3163 0.024 Uiso 1 1 calc R . . . .
B11 B 0.08599(8) 0.30401(18) 0.34773(6) 0.0197(3) Uani 1 1 d . . . . .
H11 H 0.0431 0.1750 0.3361 0.024 Uiso 1 1 calc R . . . .
B12 B 0.10473(8) 0.45045(18) 0.28369(6) 0.0199(3) Uani 1 1 d . . . . .
H12 H 0.0748 0.4174 0.2290 0.024 Uiso 1 1 calc R . . . .
C1 C 0.19260(7) 0.54785(15) 0.44313(5) 0.0160(2) Uani 1 1 d . . . . .
C2 C 0.09192(7) 0.45396(15) 0.41278(5) 0.0175(2) Uani 1 1 d . . . . .
H2 H 0.0505 0.4211 0.4473 0.021 Uiso 1 1 calc R . . . .
C3 C 0.22544(7) 0.58772(15) 0.51743(5) 0.0168(2) Uani 1 1 d . . . . .
C4 C 0.30970(7) 0.54795(15) 0.55310(5) 0.0185(2) Uani 1 1 d . . . . .
H4A H 0.3468 0.4986 0.5281 0.022 Uiso 1 1 calc R . . . .
C5 C 0.15847(7) 0.67539(16) 0.54781(5) 0.0175(2) Uani 1 1 d . . . . .
C6 C 0.12496(8) 0.94661(17) 0.60266(6) 0.0268(3) Uani 1 1 d . . . . .
H6A H 0.1241 0.8819 0.6447 0.032 Uiso 1 1 calc R . . . .
H6B H 0.0630 0.9511 0.5722 0.032 Uiso 1 1 calc R . . . .
C7 C 0.16189(10) 1.14139(18) 0.61766(8) 0.0377(3) Uani 1 1 d . . . . .
H7A H 0.1637 1.2025 0.5758 0.057 Uiso 1 1 calc GR . . . .
H7B H 0.2226 1.1349 0.6487 0.057 Uiso 1 1 calc GR . . . .
H7C H 0.1235 1.2142 0.6384 0.057 Uiso 1 1 calc GR . . . .
C11 C 0.35269(7) 0.57009(15) 0.62565(5) 0.0182(2) Uani 1 1 d . . . . .
C12 C 0.30683(7) 0.55908(15) 0.67433(6) 0.0199(2) Uani 1 1 d . . . . .
H12A H 0.2438 0.5402 0.6608 0.024 Uiso 1 1 calc R . . . .
C13 C 0.35227(7) 0.57548(15) 0.74208(6) 0.0201(2) Uani 1 1 d . . . . .
H13 H 0.3199 0.5669 0.7743 0.024 Uiso 1 1 calc R . . . .
C14 C 0.44519(7) 0.60457(15) 0.76403(5) 0.0182(2) Uani 1 1 d . . . . .
C15 C 0.49091(7) 0.61426(15) 0.71510(5) 0.0196(2) Uani 1 1 d . . . . .
H15 H 0.5538 0.6340 0.7285 0.023 Uiso 1 1 calc R . . . .
C16 C 0.44567(7) 0.59541(15) 0.64755(6) 0.0198(2) Uani 1 1 d . . . . .
H16 H 0.4783 0.5997 0.6154 0.024 Uiso 1 1 calc R . . . .
C17 C 0.49287(7) 0.62063(15) 0.83685(5) 0.0186(2) Uani 1 1 d . . . . .
C18 C 0.45039(7) 0.70183(16) 0.88081(6) 0.0209(2) Uani 1 1 d . . . . .
H18 H 0.3915 0.7506 0.8635 0.025 Uiso 1 1 calc R . . . .
C19 C 0.49301(8) 0.71225(17) 0.94933(6) 0.0230(2) Uani 1 1 d . . . . .
H19 H 0.4633 0.7684 0.9785 0.028 Uiso 1 1 calc R . . . .
C20 C 0.57908(8) 0.64062(16) 0.97538(6) 0.0228(2) Uani 1 1 d . . . . .
H20 H 0.6079 0.6451 1.0224 0.027 Uiso 1 1 calc R . . . .
C21 C 0.62252(8) 0.56256(16) 0.93212(6) 0.0232(3) Uani 1 1 d . . . . .
H21 H 0.6817 0.5154 0.9496 0.028 Uiso 1 1 calc R . . . .
C22 C 0.58011(7) 0.55280(15) 0.86346(6) 0.0208(2) Uani 1 1 d . . . . .
H22 H 0.6107 0.4996 0.8343 0.025 Uiso 1 1 calc R . . . .


_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
O1 C5 1.2102(13) . ?
O2 C5 1.3294(13) . ?
O2 C6 1.4619(13) . ?
B3 B4 1.7747(17) . ?
B3 B7 1.7771(17) . ?
B3 B8 1.7682(17) . ?
B3 C1 1.7375(15) . ?
B3 C2 1.7228(16) . ?
B4 B5 1.7842(17) . ?
B4 B8 1.7835(17) . ?
B4 B9 1.7825(17) . ?
B4 C1 1.7197(15) . ?
B5 B6 1.7826(17) . ?
B5 B9 1.7742(17) . ?
B5 B10 1.7804(17) . ?
B5 C1 1.7112(15) . ?
B6 B10 1.7690(17) . ?
B6 B11 1.7793(17) . ?
B6 C1 1.7409(16) . ?
B6 C2 1.7155(15) . ?
B7 B8 1.7861(17) . ?
B7 B11 1.7833(18) . ?
B7 B12 1.7757(17) . ?
B7 C2 1.7000(16) . ?
B8 B9 1.7856(17) . ?
B8 B12 1.7895(18) . ?
B9 B10 1.7896(18) . ?
B9 B12 1.7802(17) . ?
B10 B11 1.7810(17) . ?
B10 B12 1.7943(17) . ?
B11 B12 1.7781(17) . ?
B11 C2 1.7019(15) . ?
C1 C2 1.6540(14) . ?
C1 C3 1.5049(14) . ?
C3 C4 1.3388(15) . ?
C3 C5 1.5025(14) . ?
C4 C11 1.4692(15) . ?
C6 C7 1.4980(18) . ?
C11 C12 1.3984(16) . ?
C11 C16 1.4001(15) . ?
C12 C13 1.3847(15) . ?
C13 C14 1.4028(15) . ?
C14 C15 1.4008(15) . ?
C14 C17 1.4837(15) . ?
C15 C16 1.3822(15) . ?
C17 C18 1.3977(16) . ?
C17 C22 1.3978(15) . ?
C18 C19 1.3871(15) . ?
C19 C20 1.3905(16) . ?
C20 C21 1.3872(17) . ?
C21 C22 1.3888(16) . ?

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
C5 O2 C6 116.41(8) . . ?
B4 B3 B7 108.47(9) . . ?
B8 B3 B4 60.45(7) . . ?
B8 B3 B7 60.50(7) . . ?
C1 B3 B4 58.62(6) . . ?
C1 B3 B7 104.89(8) . . ?
C1 B3 B8 105.40(8) . . ?
C2 B3 B4 104.18(8) . . ?
C2 B3 B7 58.10(7) . . ?
C2 B3 B8 104.48(8) . . ?
C2 B3 C1 57.11(6) . . ?
B3 B4 B5 107.98(8) . . ?
B3 B4 B8 59.60(7) . . ?
B3 B4 B9 107.53(8) . . ?
B8 B4 B5 107.92(9) . . ?
B9 B4 B5 59.66(7) . . ?
B9 B4 B8 60.10(7) . . ?
C1 B4 B3 59.61(6) . . ?
C1 B4 B5 58.43(6) . . ?
C1 B4 B8 105.50(8) . . ?
C1 B4 B9 104.66(8) . . ?
B6 B5 B4 108.78(8) . . ?
B9 B5 B4 60.12(7) . . ?
B9 B5 B6 108.07(8) . . ?
B9 B5 B10 60.46(7) . . ?
B10 B5 B4 108.78(8) . . ?
B10 B5 B6 59.54(7) . . ?
C1 B5 B4 58.90(6) . . ?
C1 B5 B6 59.73(6) . . ?
C1 B5 B9 105.38(8) . . ?
C1 B5 B10 105.77(8) . . ?
B10 B6 B5 60.17(7) . . ?
B10 B6 B11 60.25(7) . . ?
B11 B6 B5 107.80(8) . . ?
C1 B6 B5 58.10(6) . . ?
C1 B6 B10 105.00(8) . . ?
C1 B6 B11 104.91(8) . . ?
C2 B6 B5 103.55(8) . . ?
C2 B6 B10 104.29(8) . . ?
C2 B6 B11 58.25(6) . . ?
C2 B6 C1 57.17(6) . . ?
B3 B7 B8 59.50(7) . . ?
B3 B7 B11 108.55(8) . . ?
B11 B7 B8 108.39(8) . . ?
B12 B7 B3 107.91(8) . . ?
B12 B7 B8 60.32(7) . . ?
B12 B7 B11 59.95(7) . . ?
C2 B7 B3 59.35(6) . . ?
C2 B7 B8 104.67(8) . . ?
C2 B7 B11 58.44(7) . . ?
C2 B7 B12 104.25(8) . . ?
B3 B8 B4 59.96(7) . . ?
B3 B8 B7 59.99(7) . . ?
B3 B8 B9 107.68(8) . . ?
B3 B8 B12 107.69(9) . . ?
B4 B8 B7 107.68(8) . . ?
B4 B8 B9 59.92(7) . . ?
B4 B8 B12 107.73(9) . . ?
B7 B8 B12 59.55(7) . . ?
B9 B8 B7 107.20(9) . . ?
B9 B8 B12 59.73(7) . . ?
B4 B9 B8 59.98(7) . . ?
B4 B9 B10 108.44(8) . . ?
B5 B9 B4 60.22(7) . . ?
B5 B9 B8 108.27(8) . . ?
B5 B9 B10 59.94(7) . . ?
B5 B9 B12 108.10(9) . . ?
B8 B9 B10 108.75(8) . . ?
B12 B9 B4 108.18(8) . . ?
B12 B9 B8 60.24(7) . . ?
B12 B9 B10 60.35(7) . . ?
B5 B10 B9 59.60(7) . . ?
B5 B10 B11 107.82(8) . . ?
B5 B10 B12 107.21(9) . . ?
B6 B10 B5 60.29(7) . . ?
B6 B10 B9 107.99(9) . . ?
B6 B10 B11 60.16(7) . . ?
B6 B10 B12 107.86(8) . . ?
B9 B10 B12 59.57(7) . . ?
B11 B10 B9 107.36(9) . . ?
B11 B10 B12 59.65(7) . . ?
B6 B11 B7 108.25(8) . . ?
B6 B11 B10 59.59(7) . . ?
B10 B11 B7 108.30(9) . . ?
B12 B11 B6 108.12(8) . . ?
B12 B11 B7 59.81(7) . . ?
B12 B11 B10 60.55(7) . . ?
C2 B11 B6 59.00(6) . . ?
C2 B11 B7 58.33(7) . . ?
C2 B11 B10 104.34(8) . . ?
C2 B11 B12 104.07(9) . . ?
B7 B12 B8 60.13(7) . . ?
B7 B12 B9 107.90(9) . . ?
B7 B12 B10 108.05(8) . . ?
B7 B12 B11 60.24(7) . . ?
B8 B12 B10 108.37(8) . . ?
B9 B12 B8 60.03(7) . . ?
B9 B12 B10 60.09(7) . . ?
B11 B12 B8 108.48(8) . . ?
B11 B12 B9 107.90(8) . . ?
B11 B12 B10 59.81(7) . . ?
B3 C1 B6 113.32(8) . . ?
B4 C1 B3 61.77(7) . . ?
B4 C1 B6 113.85(8) . . ?
B5 C1 B3 113.19(8) . . ?
B5 C1 B4 62.67(7) . . ?
B5 C1 B6 62.17(7) . . ?
C2 C1 B3 61.00(6) . . ?
C2 C1 B4 109.75(8) . . ?
C2 C1 B5 109.50(8) . . ?
C2 C1 B6 60.64(6) . . ?
C3 C1 B3 116.70(9) . . ?
C3 C1 B4 121.92(9) . . ?
C3 C1 B5 122.71(8) . . ?
C3 C1 B6 117.22(8) . . ?
C3 C1 C2 118.10(8) . . ?
B6 C2 B3 115.38(8) . . ?
B7 C2 B3 62.55(7) . . ?
B7 C2 B6 115.39(8) . . ?
B7 C2 B11 63.23(7) . . ?
B11 C2 B3 115.12(8) . . ?
B11 C2 B6 62.75(7) . . ?
C1 C2 B3 61.89(6) . . ?
C1 C2 B6 62.19(6) . . ?
C1 C2 B7 112.35(8) . . ?
C1 C2 B11 112.54(8) . . ?
C4 C3 C1 121.08(9) . . ?
C4 C3 C5 123.05(9) . . ?
C5 C3 C1 115.87(9) . . ?
C3 C4 C11 128.94(10) . . ?
O1 C5 O2 124.79(10) . . ?
O1 C5 C3 124.13(10) . . ?
O2 C5 C3 111.08(9) . . ?
O2 C6 C7 106.68(9) . . ?
C12 C11 C4 123.88(10) . . ?
C12 C11 C16 118.05(10) . . ?
C16 C11 C4 118.01(10) . . ?
C13 C12 C11 120.70(10) . . ?
C12 C13 C14 121.32(10) . . ?
C13 C14 C17 120.59(10) . . ?
C15 C14 C13 117.75(10) . . ?
C15 C14 C17 121.64(10) . . ?
C16 C15 C14 120.89(10) . . ?
C15 C16 C11 121.26(10) . . ?
C18 C17 C14 120.29(10) . . ?
C18 C17 C22 118.37(10) . . ?
C22 C17 C14 121.33(10) . . ?
C19 C18 C17 120.95(10) . . ?
C18 C19 C20 120.13(11) . . ?
C21 C20 C19 119.45(10) . . ?
C20 C21 C22 120.49(10) . . ?
C21 C22 C17 120.58(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
B3 B4 B5 B6 -0.32(11) . . . . ?
B3 B4 B5 B9 100.20(9) . . . . ?
B3 B4 B5 B10 62.94(10) . . . . ?
B3 B4 B5 C1 -34.54(8) . . . . ?
B3 B4 B8 B7 -37.74(8) . . . . ?
B3 B4 B8 B9 -137.77(9) . . . . ?
B3 B4 B8 B12 -100.58(9) . . . . ?
B3 B4 B9 B5 -100.97(9) . . . . ?
B3 B4 B9 B8 37.44(8) . . . . ?
B3 B4 B9 B10 -64.02(10) . . . . ?
B3 B4 B9 B12 -0.08(11) . . . . ?
B3 B4 C1 B5 141.30(9) . . . . ?
B3 B4 C1 B6 104.71(9) . . . . ?
B3 B4 C1 C2 38.97(8) . . . . ?
B3 B4 C1 C3 -105.45(10) . . . . ?
B3 B7 B8 B4 37.73(8) . . . . ?
B3 B7 B8 B9 100.86(9) . . . . ?
B3 B7 B8 B12 138.29(9) . . . . ?
B3 B7 B11 B6 0.38(11) . . . . ?
B3 B7 B11 B10 -62.73(10) . . . . ?
B3 B7 B11 B12 -100.41(9) . . . . ?
B3 B7 B11 C2 33.16(8) . . . . ?
B3 B7 B12 B8 -37.05(8) . . . . ?
B3 B7 B12 B9 0.68(11) . . . . ?
B3 B7 B12 B10 64.20(11) . . . . ?
B3 B7 B12 B11 101.49(9) . . . . ?
B3 B7 C2 B6 -106.75(9) . . . . ?
B3 B7 C2 B11 -142.93(9) . . . . ?
B3 B7 C2 C1 -38.05(8) . . . . ?
B3 B8 B9 B4 -37.64(8) . . . . ?
B3 B8 B9 B5 -0.28(12) . . . . ?
B3 B8 B9 B10 63.30(11) . . . . ?
B3 B8 B9 B12 100.56(9) . . . . ?
B3 B8 B12 B7 37.21(8) . . . . ?
B3 B8 B12 B9 -100.54(9) . . . . ?
B3 B8 B12 B10 -63.49(10) . . . . ?
B3 B8 B12 B11 -0.09(11) . . . . ?
B3 C1 C2 B6 146.22(8) . . . . ?
B3 C1 C2 B7 38.32(8) . . . . ?
B3 C1 C2 B11 107.43(9) . . . . ?
B3 C1 C3 C4 -153.12(10) . . . . ?
B3 C1 C3 C5 26.27(13) . . . . ?
B4 B3 B7 B8 -38.15(8) . . . . ?
B4 B3 B7 B11 62.72(11) . . . . ?
B4 B3 B7 B12 -0.74(11) . . . . ?
B4 B3 B7 C2 95.53(9) . . . . ?
B4 B3 B8 B7 137.66(9) . . . . ?
B4 B3 B8 B9 37.62(8) . . . . ?
B4 B3 B8 B12 100.65(9) . . . . ?
B4 B3 C1 B5 -37.17(8) . . . . ?
B4 B3 C1 B6 -105.56(9) . . . . ?
B4 B3 C1 C2 -137.41(8) . . . . ?
B4 B3 C1 C3 113.69(10) . . . . ?
B4 B3 C2 B6 3.61(11) . . . . ?
B4 B3 C2 B7 -103.16(9) . . . . ?
B4 B3 C2 B11 -66.69(10) . . . . ?
B4 B3 C2 C1 36.58(7) . . . . ?
B4 B5 B6 B10 101.21(9) . . . . ?
B4 B5 B6 B11 62.91(10) . . . . ?
B4 B5 B6 C1 -33.88(8) . . . . ?
B4 B5 B6 C2 2.33(10) . . . . ?
B4 B5 B9 B8 -37.25(8) . . . . ?
B4 B5 B9 B10 -138.79(8) . . . . ?
B4 B5 B9 B12 -101.02(9) . . . . ?
B4 B5 B10 B6 -101.21(9) . . . . ?
B4 B5 B10 B9 37.11(8) . . . . ?
B4 B5 B10 B11 -62.95(11) . . . . ?
B4 B5 B10 B12 -0.09(11) . . . . ?
B4 B5 C1 B3 36.82(8) . . . . ?
B4 B5 C1 B6 141.94(8) . . . . ?
B4 B5 C1 C2 102.75(9) . . . . ?
B4 B5 C1 C3 -112.05(11) . . . . ?
B4 B8 B9 B5 37.36(8) . . . . ?
B4 B8 B9 B10 100.93(9) . . . . ?
B4 B8 B9 B12 138.20(9) . . . . ?
B4 B8 B12 B7 100.49(9) . . . . ?
B4 B8 B12 B9 -37.27(8) . . . . ?
B4 B8 B12 B10 -0.22(11) . . . . ?
B4 B8 B12 B11 63.18(10) . . . . ?
B4 B9 B10 B5 -37.07(8) . . . . ?
B4 B9 B10 B6 0.32(11) . . . . ?
B4 B9 B10 B11 63.79(10) . . . . ?
B4 B9 B10 B12 100.88(9) . . . . ?
B4 B9 B12 B7 -0.37(11) . . . . ?
B4 B9 B12 B8 37.41(8) . . . . ?
B4 B9 B12 B10 -101.31(9) . . . . ?
B4 B9 B12 B11 -64.02(11) . . . . ?
B4 C1 C2 B3 -39.31(8) . . . . ?
B4 C1 C2 B6 106.91(9) . . . . ?
B4 C1 C2 B7 -0.99(11) . . . . ?
B4 C1 C2 B11 68.11(11) . . . . ?
B4 C1 C3 C4 -81.21(13) . . . . ?
B4 C1 C3 C5 98.19(11) . . . . ?
B5 B4 B8 B3 100.75(9) . . . . ?
B5 B4 B8 B7 63.00(10) . . . . ?
B5 B4 B8 B9 -37.02(8) . . . . ?
B5 B4 B8 B12 0.16(11) . . . . ?
B5 B4 B9 B8 138.41(9) . . . . ?
B5 B4 B9 B10 36.95(8) . . . . ?
B5 B4 B9 B12 100.88(9) . . . . ?
B5 B4 C1 B3 -141.30(9) . . . . ?
B5 B4 C1 B6 -36.59(8) . . . . ?
B5 B4 C1 C2 -102.33(9) . . . . ?
B5 B4 C1 C3 113.24(10) . . . . ?
B5 B6 B10 B9 -37.08(8) . . . . ?
B5 B6 B10 B11 -137.18(9) . . . . ?
B5 B6 B10 B12 -100.02(9) . . . . ?
B5 B6 B11 B7 -62.68(10) . . . . ?
B5 B6 B11 B10 38.26(8) . . . . ?
B5 B6 B11 B12 0.64(11) . . . . ?
B5 B6 B11 C2 -95.20(9) . . . . ?
B5 B6 C1 B3 104.91(9) . . . . ?
B5 B6 C1 B4 36.78(8) . . . . ?
B5 B6 C1 C2 136.88(8) . . . . ?
B5 B6 C1 C3 -114.55(10) . . . . ?
B5 B6 C2 B3 -3.77(11) . . . . ?
B5 B6 C2 B7 66.38(10) . . . . ?
B5 B6 C2 B11 102.74(9) . . . . ?
B5 B6 C2 C1 -36.65(7) . . . . ?
B5 B9 B10 B6 37.38(8) . . . . ?
B5 B9 B10 B11 100.86(9) . . . . ?
B5 B9 B10 B12 137.94(9) . . . . ?
B5 B9 B12 B7 63.35(11) . . . . ?
B5 B9 B12 B8 101.13(9) . . . . ?
B5 B9 B12 B10 -37.59(8) . . . . ?
B5 B9 B12 B11 -0.30(11) . . . . ?
B5 B10 B11 B6 -38.33(8) . . . . ?
B5 B10 B11 B7 62.54(10) . . . . ?
B5 B10 B11 B12 99.89(9) . . . . ?
B5 B10 B11 C2 1.63(11) . . . . ?
B5 B10 B12 B7 -63.47(10) . . . . ?
B5 B10 B12 B8 0.19(11) . . . . ?
B5 B10 B12 B9 37.22(8) . . . . ?
B5 B10 B12 B11 -100.95(9) . . . . ?
B5 C1 C2 B3 -106.34(9) . . . . ?
B5 C1 C2 B6 39.88(8) . . . . ?
B5 C1 C2 B7 -68.01(10) . . . . ?
B5 C1 C2 B11 1.09(11) . . . . ?
B5 C1 C3 C4 -5.26(15) . . . . ?
B5 C1 C3 C5 174.13(9) . . . . ?
B6 B5 B9 B4 101.71(9) . . . . ?
B6 B5 B9 B8 64.46(11) . . . . ?
B6 B5 B9 B10 -37.07(8) . . . . ?
B6 B5 B9 B12 0.69(11) . . . . ?
B6 B5 B10 B9 138.33(9) . . . . ?
B6 B5 B10 B11 38.27(8) . . . . ?
B6 B5 B10 B12 101.13(9) . . . . ?
B6 B5 C1 B3 -105.12(9) . . . . ?
B6 B5 C1 B4 -141.94(8) . . . . ?
B6 B5 C1 C2 -39.20(8) . . . . ?
B6 B5 C1 C3 106.01(11) . . . . ?
B6 B10 B11 B7 100.86(9) . . . . ?
B6 B10 B11 B12 138.22(9) . . . . ?
B6 B10 B11 C2 39.95(8) . . . . ?
B6 B10 B12 B7 0.09(11) . . . . ?
B6 B10 B12 B8 63.75(11) . . . . ?
B6 B10 B12 B9 100.78(9) . . . . ?
B6 B10 B12 B11 -37.39(8) . . . . ?
B6 B11 B12 B7 -101.01(9) . . . . ?
B6 B11 B12 B8 -63.75(10) . . . . ?
B6 B11 B12 B9 -0.21(11) . . . . ?
B6 B11 B12 B10 37.20(8) . . . . ?
B6 B11 C2 B3 106.92(9) . . . . ?
B6 B11 C2 B7 143.13(9) . . . . ?
B6 B11 C2 C1 38.56(8) . . . . ?
B6 C1 C2 B3 -146.22(8) . . . . ?
B6 C1 C2 B7 -107.90(9) . . . . ?
B6 C1 C2 B11 -38.79(8) . . . . ?
B6 C1 C3 C4 67.67(13) . . . . ?
B6 C1 C3 C5 -112.94(10) . . . . ?
B7 B3 B4 B5 -62.46(10) . . . . ?
B7 B3 B4 B8 38.17(8) . . . . ?
B7 B3 B4 B9 0.51(11) . . . . ?
B7 B3 B4 C1 -96.52(9) . . . . ?
B7 B3 B8 B4 -137.66(9) . . . . ?
B7 B3 B8 B9 -100.04(9) . . . . ?
B7 B3 B8 B12 -37.02(8) . . . . ?
B7 B3 C1 B4 102.82(9) . . . . ?
B7 B3 C1 B5 65.64(10) . . . . ?
B7 B3 C1 B6 -2.74(11) . . . . ?
B7 B3 C1 C2 -34.59(7) . . . . ?
B7 B3 C1 C3 -143.50(9) . . . . ?
B7 B3 C2 B6 106.76(9) . . . . ?
B7 B3 C2 B11 36.47(8) . . . . ?
B7 B3 C2 C1 139.74(8) . . . . ?
B7 B8 B9 B4 -100.85(9) . . . . ?
B7 B8 B9 B5 -63.49(11) . . . . ?
B7 B8 B9 B10 0.09(11) . . . . ?
B7 B8 B9 B12 37.35(8) . . . . ?
B7 B8 B12 B9 -137.76(9) . . . . ?
B7 B8 B12 B10 -100.70(9) . . . . ?
B7 B8 B12 B11 -37.30(8) . . . . ?
B7 B11 B12 B8 37.26(8) . . . . ?
B7 B11 B12 B9 100.79(9) . . . . ?
B7 B11 B12 B10 138.21(9) . . . . ?
B7 B11 C2 B3 -36.22(8) . . . . ?
B7 B11 C2 B6 -143.13(9) . . . . ?
B7 B11 C2 C1 -104.58(9) . . . . ?
B8 B3 B4 B5 -100.64(9) . . . . ?
B8 B3 B4 B9 -37.66(8) . . . . ?
B8 B3 B4 C1 -134.70(9) . . . . ?
B8 B3 B7 B11 100.87(9) . . . . ?
B8 B3 B7 B12 37.41(8) . . . . ?
B8 B3 B7 C2 133.68(9) . . . . ?
B8 B3 C1 B4 39.90(8) . . . . ?
B8 B3 C1 B5 2.72(11) . . . . ?
B8 B3 C1 B6 -65.66(10) . . . . ?
B8 B3 C1 C2 -97.51(9) . . . . ?
B8 B3 C1 C3 153.58(9) . . . . ?
B8 B3 C2 B6 66.21(10) . . . . ?
B8 B3 C2 B7 -40.55(8) . . . . ?
B8 B3 C2 B11 -4.08(11) . . . . ?
B8 B3 C2 C1 99.18(8) . . . . ?
B8 B4 B5 B6 -63.30(10) . . . . ?
B8 B4 B5 B9 37.21(8) . . . . ?
B8 B4 B5 B10 -0.05(11) . . . . ?
B8 B4 B5 C1 -97.52(9) . . . . ?
B8 B4 B9 B5 -138.41(9) . . . . ?
B8 B4 B9 B10 -101.46(9) . . . . ?
B8 B4 B9 B12 -37.52(8) . . . . ?
B8 B4 C1 B3 -39.51(8) . . . . ?
B8 B4 C1 B5 101.79(9) . . . . ?
B8 B4 C1 B6 65.20(10) . . . . ?
B8 B4 C1 C2 -0.54(11) . . . . ?
B8 B4 C1 C3 -144.96(9) . . . . ?
B8 B7 B11 B6 63.47(10) . . . . ?
B8 B7 B11 B10 0.36(11) . . . . ?
B8 B7 B11 B12 -37.32(8) . . . . ?
B8 B7 B11 C2 96.25(9) . . . . ?
B8 B7 B12 B9 37.73(8) . . . . ?
B8 B7 B12 B10 101.25(9) . . . . ?
B8 B7 B12 B11 138.54(9) . . . . ?
B8 B7 C2 B3 40.11(8) . . . . ?
B8 B7 C2 B6 -66.64(11) . . . . ?
B8 B7 C2 B11 -102.83(9) . . . . ?
B8 B7 C2 C1 2.05(11) . . . . ?
B8 B9 B10 B5 -100.73(9) . . . . ?
B8 B9 B10 B6 -63.34(11) . . . . ?
B8 B9 B10 B11 0.13(11) . . . . ?
B8 B9 B10 B12 37.22(8) . . . . ?
B8 B9 B12 B7 -37.78(8) . . . . ?
B8 B9 B12 B10 -138.72(9) . . . . ?
B8 B9 B12 B11 -101.43(9) . . . . ?
B9 B4 B5 B6 -100.52(9) . . . . ?
B9 B4 B5 B10 -37.26(8) . . . . ?
B9 B4 B5 C1 -134.74(8) . . . . ?
B9 B4 B8 B3 137.77(9) . . . . ?
B9 B4 B8 B7 100.02(9) . . . . ?
B9 B4 B8 B12 37.18(8) . . . . ?
B9 B4 C1 B3 -101.98(9) . . . . ?
B9 B4 C1 B5 39.32(8) . . . . ?
B9 B4 C1 B6 2.73(11) . . . . ?
B9 B4 C1 C2 -63.01(10) . . . . ?
B9 B4 C1 C3 152.57(9) . . . . ?
B9 B5 B6 B10 37.48(8) . . . . ?
B9 B5 B6 B11 -0.82(11) . . . . ?
B9 B5 B6 C1 -97.62(9) . . . . ?
B9 B5 B6 C2 -61.41(10) . . . . ?
B9 B5 B10 B6 -138.33(9) . . . . ?
B9 B5 B10 B11 -100.06(9) . . . . ?
B9 B5 B10 B12 -37.20(8) . . . . ?
B9 B5 C1 B3 -2.89(11) . . . . ?
B9 B5 C1 B4 -39.70(8) . . . . ?
B9 B5 C1 B6 102.24(9) . . . . ?
B9 B5 C1 C2 63.04(10) . . . . ?
B9 B5 C1 C3 -151.75(9) . . . . ?
B9 B8 B12 B7 137.76(9) . . . . ?
B9 B8 B12 B10 37.05(8) . . . . ?
B9 B8 B12 B11 100.45(9) . . . . ?
B9 B10 B11 B6 -101.17(9) . . . . ?
B9 B10 B11 B7 -0.30(11) . . . . ?
B9 B10 B11 B12 37.05(8) . . . . ?
B9 B10 B11 C2 -61.21(10) . . . . ?
B9 B10 B12 B7 -100.69(9) . . . . ?
B9 B10 B12 B8 -37.03(8) . . . . ?
B9 B10 B12 B11 -138.17(9) . . . . ?
B10 B5 B6 B11 -38.30(8) . . . . ?
B10 B5 B6 C1 -135.10(9) . . . . ?
B10 B5 B6 C2 -98.88(9) . . . . ?
B10 B5 B9 B4 138.79(8) . . . . ?
B10 B5 B9 B8 101.54(9) . . . . ?
B10 B5 B9 B12 37.77(8) . . . . ?
B10 B5 C1 B3 -65.91(10) . . . . ?
B10 B5 C1 B4 -102.72(9) . . . . ?
B10 B5 C1 B6 39.22(8) . . . . ?
B10 B5 C1 C2 0.02(11) . . . . ?
B10 B5 C1 C3 145.22(9) . . . . ?
B10 B6 B11 B7 -100.94(9) . . . . ?
B10 B6 B11 B12 -37.62(8) . . . . ?
B10 B6 B11 C2 -133.46(9) . . . . ?
B10 B6 C1 B3 65.57(10) . . . . ?
B10 B6 C1 B4 -2.56(11) . . . . ?
B10 B6 C1 B5 -39.34(8) . . . . ?
B10 B6 C1 C2 97.54(9) . . . . ?
B10 B6 C1 C3 -153.90(9) . . . . ?
B10 B6 C2 B3 -65.95(10) . . . . ?
B10 B6 C2 B7 4.20(11) . . . . ?
B10 B6 C2 B11 40.56(8) . . . . ?
B10 B6 C2 C1 -98.83(8) . . . . ?
B10 B9 B12 B7 100.94(9) . . . . ?
B10 B9 B12 B8 138.72(9) . . . . ?
B10 B9 B12 B11 37.29(8) . . . . ?
B10 B11 B12 B7 -138.21(9) . . . . ?
B10 B11 B12 B8 -100.95(9) . . . . ?
B10 B11 B12 B9 -37.41(8) . . . . ?
B10 B11 C2 B3 66.67(10) . . . . ?
B10 B11 C2 B6 -40.25(8) . . . . ?
B10 B11 C2 B7 102.89(9) . . . . ?
B10 B11 C2 C1 -1.69(11) . . . . ?
B11 B6 B10 B5 137.18(9) . . . . ?
B11 B6 B10 B9 100.10(9) . . . . ?
B11 B6 B10 B12 37.16(8) . . . . ?
B11 B6 C1 B3 2.97(11) . . . . ?
B11 B6 C1 B4 -65.15(10) . . . . ?
B11 B6 C1 B5 -101.94(9) . . . . ?
B11 B6 C1 C2 34.94(7) . . . . ?
B11 B6 C1 C3 143.51(9) . . . . ?
B11 B6 C2 B3 -106.52(9) . . . . ?
B11 B6 C2 B7 -36.36(9) . . . . ?
B11 B6 C2 C1 -139.39(8) . . . . ?
B11 B7 B8 B3 -101.14(9) . . . . ?
B11 B7 B8 B4 -63.41(10) . . . . ?
B11 B7 B8 B9 -0.28(11) . . . . ?
B11 B7 B8 B12 37.15(8) . . . . ?
B11 B7 B12 B8 -138.54(9) . . . . ?
B11 B7 B12 B9 -100.81(9) . . . . ?
B11 B7 B12 B10 -37.29(8) . . . . ?
B11 B7 C2 B3 142.93(9) . . . . ?
B11 B7 C2 B6 36.19(9) . . . . ?
B11 B7 C2 C1 104.88(9) . . . . ?
B11 B10 B12 B7 37.48(8) . . . . ?
B11 B10 B12 B8 101.14(9) . . . . ?
B11 B10 B12 B9 138.17(9) . . . . ?
B12 B7 B8 B3 -138.29(9) . . . . ?
B12 B7 B8 B4 -100.56(9) . . . . ?
B12 B7 B8 B9 -37.43(8) . . . . ?
B12 B7 B11 B6 100.78(9) . . . . ?
B12 B7 B11 B10 37.68(8) . . . . ?
B12 B7 B11 C2 133.57(9) . . . . ?
B12 B7 C2 B3 102.61(9) . . . . ?
B12 B7 C2 B6 -4.13(12) . . . . ?
B12 B7 C2 B11 -40.32(8) . . . . ?
B12 B7 C2 C1 64.56(11) . . . . ?
B12 B8 B9 B4 -138.20(9) . . . . ?
B12 B8 B9 B5 -100.84(9) . . . . ?
B12 B8 B9 B10 -37.26(8) . . . . ?
B12 B9 B10 B5 -137.94(9) . . . . ?
B12 B9 B10 B6 -100.56(9) . . . . ?
B12 B9 B10 B11 -37.09(8) . . . . ?
B12 B10 B11 B6 -138.22(9) . . . . ?
B12 B10 B11 B7 -37.36(8) . . . . ?
B12 B10 B11 C2 -98.27(9) . . . . ?
B12 B11 C2 B3 4.00(11) . . . . ?
B12 B11 C2 B6 -102.92(9) . . . . ?
B12 B11 C2 B7 40.22(8) . . . . ?
B12 B11 C2 C1 -64.36(10) . . . . ?
C1 B3 B4 B5 34.06(7) . . . . ?
C1 B3 B4 B8 134.70(9) . . . . ?
C1 B3 B4 B9 97.03(9) . . . . ?
C1 B3 B7 B8 -99.51(9) . . . . ?
C1 B3 B7 B11 1.36(11) . . . . ?
C1 B3 B7 B12 -62.10(10) . . . . ?
C1 B3 B7 C2 34.16(7) . . . . ?
C1 B3 B8 B4 -39.01(8) . . . . ?
C1 B3 B8 B7 98.65(9) . . . . ?
C1 B3 B8 B9 -1.39(11) . . . . ?
C1 B3 B8 B12 61.63(10) . . . . ?
C1 B3 C2 B6 -32.97(8) . . . . ?
C1 B3 C2 B7 -139.74(8) . . . . ?
C1 B3 C2 B11 -103.27(9) . . . . ?
C1 B4 B5 B6 34.22(8) . . . . ?
C1 B4 B5 B9 134.74(8) . . . . ?
C1 B4 B5 B10 97.48(9) . . . . ?
C1 B4 B8 B3 39.52(8) . . . . ?
C1 B4 B8 B7 1.77(11) . . . . ?
C1 B4 B8 B9 -98.25(9) . . . . ?
C1 B4 B8 B12 -61.07(10) . . . . ?
C1 B4 B9 B5 -38.73(7) . . . . ?
C1 B4 B9 B8 99.68(9) . . . . ?
C1 B4 B9 B10 -1.78(10) . . . . ?
C1 B4 B9 B12 62.16(10) . . . . ?
C1 B5 B6 B10 135.10(9) . . . . ?
C1 B5 B6 B11 96.80(9) . . . . ?
C1 B5 B6 C2 36.21(7) . . . . ?
C1 B5 B9 B4 39.11(8) . . . . ?
C1 B5 B9 B8 1.86(11) . . . . ?
C1 B5 B9 B10 -99.68(9) . . . . ?
C1 B5 B9 B12 -61.91(11) . . . . ?
C1 B5 B10 B6 -39.31(8) . . . . ?
C1 B5 B10 B9 99.02(9) . . . . ?
C1 B5 B10 B11 -1.04(11) . . . . ?
C1 B5 B10 B12 61.82(10) . . . . ?
C1 B6 B10 B5 38.34(7) . . . . ?
C1 B6 B10 B9 1.26(11) . . . . ?
C1 B6 B10 B11 -98.84(9) . . . . ?
C1 B6 B10 B12 -61.67(10) . . . . ?
C1 B6 B11 B7 -1.95(10) . . . . ?
C1 B6 B11 B10 98.99(9) . . . . ?
C1 B6 B11 B12 61.37(10) . . . . ?
C1 B6 B11 C2 -34.47(7) . . . . ?
C1 B6 C2 B3 32.87(8) . . . . ?
C1 B6 C2 B7 103.03(9) . . . . ?
C1 B6 C2 B11 139.39(8) . . . . ?
C1 C3 C4 C11 -177.59(10) . . . . ?
C1 C3 C5 O1 63.69(14) . . . . ?
C1 C3 C5 O2 -115.18(10) . . . . ?
C2 B3 B4 B5 -1.82(10) . . . . ?
C2 B3 B4 B8 98.81(9) . . . . ?
C2 B3 B4 B9 61.15(10) . . . . ?
C2 B3 B4 C1 -35.88(7) . . . . ?
C2 B3 B7 B8 -133.68(9) . . . . ?
C2 B3 B7 B11 -32.80(8) . . . . ?
C2 B3 B7 B12 -96.27(9) . . . . ?
C2 B3 B8 B4 -98.31(9) . . . . ?
C2 B3 B8 B7 39.36(8) . . . . ?
C2 B3 B8 B9 -60.68(10) . . . . ?
C2 B3 B8 B12 2.34(10) . . . . ?
C2 B3 C1 B4 137.41(8) . . . . ?
C2 B3 C1 B5 100.23(9) . . . . ?
C2 B3 C1 B6 31.85(8) . . . . ?
C2 B3 C1 C3 -108.91(10) . . . . ?
C2 B6 B10 B5 97.62(9) . . . . ?
C2 B6 B10 B9 60.54(10) . . . . ?
C2 B6 B10 B11 -39.56(8) . . . . ?
C2 B6 B10 B12 -2.40(11) . . . . ?
C2 B6 B11 B7 32.53(8) . . . . ?
C2 B6 B11 B10 133.46(9) . . . . ?
C2 B6 B11 B12 95.84(9) . . . . ?
C2 B6 C1 B3 -31.97(8) . . . . ?
C2 B6 C1 B4 -100.10(9) . . . . ?
C2 B6 C1 B5 -136.88(8) . . . . ?
C2 B6 C1 C3 108.57(10) . . . . ?
C2 B7 B8 B3 -40.03(8) . . . . ?
C2 B7 B8 B4 -2.30(11) . . . . ?
C2 B7 B8 B9 60.83(10) . . . . ?
C2 B7 B8 B12 98.26(9) . . . . ?
C2 B7 B11 B6 -32.78(8) . . . . ?
C2 B7 B11 B10 -95.89(9) . . . . ?
C2 B7 B11 B12 -133.57(9) . . . . ?
C2 B7 B12 B8 -98.97(9) . . . . ?
C2 B7 B12 B9 -61.24(11) . . . . ?
C2 B7 B12 B10 2.28(11) . . . . ?
C2 B7 B12 B11 39.57(8) . . . . ?
C2 B11 B12 B7 -39.48(7) . . . . ?
C2 B11 B12 B8 -2.22(11) . . . . ?
C2 B11 B12 B9 61.32(10) . . . . ?
C2 B11 B12 B10 98.73(9) . . . . ?
C2 C1 C3 C4 137.16(10) . . . . ?
C2 C1 C3 C5 -43.45(13) . . . . ?
C3 C1 C2 B3 106.64(10) . . . . ?
C3 C1 C2 B6 -107.13(10) . . . . ?
C3 C1 C2 B7 144.97(9) . . . . ?
C3 C1 C2 B11 -145.93(9) . . . . ?
C3 C4 C11 C12 29.18(18) . . . . ?
C3 C4 C11 C16 -153.76(12) . . . . ?
C4 C3 C5 O1 -116.94(13) . . . . ?
C4 C3 C5 O2 64.20(13) . . . . ?
C4 C11 C12 C13 177.94(10) . . . . ?
C4 C11 C16 C15 -178.98(10) . . . . ?
C5 O2 C6 C7 -174.61(10) . . . . ?
C5 C3 C4 C11 3.07(18) . . . . ?
C6 O2 C5 O1 2.46(15) . . . . ?
C6 O2 C5 C3 -178.68(9) . . . . ?
C11 C12 C13 C14 0.36(17) . . . . ?
C12 C11 C16 C15 -1.75(16) . . . . ?
C12 C13 C14 C15 -0.77(16) . . . . ?
C12 C13 C14 C17 -179.62(10) . . . . ?
C13 C14 C15 C16 -0.09(16) . . . . ?
C13 C14 C17 C18 -33.03(15) . . . . ?
C13 C14 C17 C22 145.86(11) . . . . ?
C14 C15 C16 C11 1.37(17) . . . . ?
C14 C17 C18 C19 177.87(10) . . . . ?
C14 C17 C22 C21 -177.56(10) . . . . ?
C15 C14 C17 C18 148.17(11) . . . . ?
C15 C14 C17 C22 -32.94(16) . . . . ?
C16 C11 C12 C13 0.88(16) . . . . ?
C17 C14 C15 C16 178.74(10) . . . . ?
C17 C18 C19 C20 -0.31(17) . . . . ?
C18 C17 C22 C21 1.35(16) . . . . ?
C18 C19 C20 C21 1.39(17) . . . . ?
C19 C20 C21 C22 -1.10(17) . . . . ?
C20 C21 C22 C17 -0.29(17) . . . . ?
C22 C17 C18 C19 -1.05(16) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2015-07-23
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cpd3k_zheng2cult
_database_code_depnum_ccdc_archive 'CCDC 1432250'
_audit_update_record             
;
2015-10-20 deposited with the CCDC.
2016-08-02 downloaded from the CCDC.
;
_audit_creation_date             2015-08-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H24 B10 O2'
_chemical_formula_sum            'C17 H24 B10 O2'
_chemical_formula_weight         368.46
_chemical_melting_point          ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.5123(3)
_cell_length_b                   11.5047(5)
_cell_length_c                   13.1285(6)
_cell_angle_alpha                109.896(4)
_cell_angle_beta                 91.522(4)
_cell_angle_gamma                105.035(4)
_cell_volume                     1022.14(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3754
_cell_measurement_temperature    173(1)
_cell_measurement_theta_max      75.3680
_cell_measurement_theta_min      4.2550
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.502
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77279
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless

_exptl_crystal_density_diffrn    1.197
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0102
_diffrn_reflns_av_unetI/netI     0.0162

_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5461

_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         67.496
_diffrn_reflns_theta_min         4.264
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      173(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3587
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   51.00  178.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   15.0000   30.0000 127

#__ type_ start__ end____ width___ exp.time_
  2 omega   95.00  160.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   30.0000  -90.0000 65

#__ type_ start__ end____ width___ exp.time_
  3 omega   55.00   91.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -45.0000 -150.0000 36

#__ type_ start__ end____ width___ exp.time_
  4 omega   42.00  114.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703 -111.0000  -30.0000 72

#__ type_ start__ end____ width___ exp.time_
  5 omega   81.00  109.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703 -111.0000   90.0000 28

#__ type_ start__ end____ width___ exp.time_
  6 omega   42.00  139.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -77.0000  120.0000 97

#__ type_ start__ end____ width___ exp.time_
  7 omega   34.00   60.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703 -111.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
  8 omega   33.00   87.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -30.0000  120.0000 54

#__ type_ start__ end____ width___ exp.time_
  9 omega   36.00   89.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -30.0000   60.0000 53

#__ type_ start__ end____ width___ exp.time_
 10 omega   36.00  135.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -61.0000  -30.0000 99

#__ type_ start__ end____ width___ exp.time_
 11 omega  -27.00   75.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       40.9453  -77.0000 -180.0000 102

#__ type_ start__ end____ width___ exp.time_
 12 omega -106.00   -7.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.9453  -77.0000   60.0000 99

#__ type_ start__ end____ width___ exp.time_
 13 omega -114.00  -12.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.9453  -57.0000  -60.0000 102
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.1662543000
_diffrn_orient_matrix_UB_12      0.1028868000
_diffrn_orient_matrix_UB_13      0.0795075000
_diffrn_orient_matrix_UB_21      0.0917198000
_diffrn_orient_matrix_UB_22      0.0249170000
_diffrn_orient_matrix_UB_23      -0.0970568000
_diffrn_orient_matrix_UB_31      -0.0988342000
_diffrn_orient_matrix_UB_32      0.1042802000
_diffrn_orient_matrix_UB_33      0.0092163000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           0.80
_diffrn_source_power             0.040
_diffrn_source_target            Cu
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3290
_reflns_number_total             3605
_reflns_odcompleteness_completeness 98.59
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.312
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         3605
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0504
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0830P)²+0.4490P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1358
_refine_ls_wR_factor_ref         0.1396
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O2A-C6A = O2-C6
 1.4 with sigma of 0.02
 C3-C5A = C3-C5
 1.52 with sigma of 0.02
 C7A-C6A = C7-C6
 1.52 with sigma of 0.02
 O2-C6 \\sim O2A-C6A
 with sigma of 0.02
 O2-C5 \\sim O2A-C5A
 with sigma of 0.02
 O1A-C5A \\sim O1-C5
 with sigma of 0.02
 C7A-C6A \\sim C7-C6
 with sigma of 0.02
3. Others
 Fixed Sof: O1(0.7) O1A(0.3) O2(0.82) O2A(0.18) C5(0.65) C5A(0.35) C6(0.82)
 H6A(0.82) H6B(0.82) C6A(0.18) H6AA(0.18) H6AB(0.18) C7(0.88) H7A(0.88)
 H7B(0.88) H7C(0.88) C7A(0.12) H7AA(0.12) H7AB(0.12) H7AC(0.12)
4.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C6A(H6AA,H6AB)
4.b Aromatic/amide H refined with riding coordinates:
 C4(H4A), C12(H12A), C14(H14), C15(H15), C16(H16), C17(H17), C19(H19), C20(H20)
4.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C7A(H7AA,H7AB,H7AC)
4.d Boron cage BH refined with riding coordinates:
 B3(H3), B4(H4), B5(H5), B6(H6), B7(H7), B8(H8), B9(H9), B10(H10), B11(H11),
 B12(H12), C2(H2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.0696(3) 0.65095(19) 0.07040(16) 0.0298(6) Uiso 0.7 1 d D . P A 1
O1A O 0.0328(6) 0.6355(4) 0.0844(4) 0.0274(12) Uiso 0.3 1 d D . P B 2
O2 O 0.3206(3) 0.81977(15) 0.12103(13) 0.0312(4) Uiso 0.82 1 d D . P A 1
O2A O 0.2642(12) 0.8137(7) 0.1223(6) 0.031(2) Uiso 0.18 1 d D . P B 2
B3 B 0.4092(2) 0.53517(17) 0.13019(13) 0.0288(4) Uani 1 1 d . . . . .
H3 H 0.4315 0.5730 0.0620 0.035 Uiso 1 1 calc R . . . .
B4 B 0.5443(2) 0.61637(17) 0.25996(14) 0.0278(4) Uani 1 1 d . . . . .
H4 H 0.6580 0.7083 0.2779 0.033 Uiso 1 1 calc R . . . .
B5 B 0.4003(2) 0.58950(16) 0.36035(13) 0.0266(4) Uani 1 1 d . . . . .
H5 H 0.4195 0.6641 0.4442 0.032 Uiso 1 1 calc R . . . .
B6 B 0.1749(2) 0.49165(17) 0.29369(14) 0.0291(4) Uani 1 1 d . . . . .
H6 H 0.0455 0.5012 0.3319 0.035 Uiso 1 1 calc R . . . .
B7 B 0.3391(3) 0.36765(18) 0.10578(15) 0.0346(4) Uani 1 1 d . . . . .
H7 H 0.3159 0.2945 0.0210 0.041 Uiso 1 1 calc R . . . .
B8 B 0.5658(3) 0.46517(19) 0.17317(15) 0.0337(4) Uani 1 1 d . . . . .
H8 H 0.6944 0.4561 0.1338 0.040 Uiso 1 1 calc R . . . .
B9 B 0.5604(2) 0.49854(17) 0.31603(14) 0.0303(4) Uani 1 1 d . . . . .
H9 H 0.6863 0.5116 0.3710 0.036 Uiso 1 1 calc R . . . .
B10 B 0.3326(3) 0.42195(17) 0.33683(15) 0.0319(4) Uani 1 1 d . . . . .
H10 H 0.3084 0.3847 0.4053 0.038 Uiso 1 1 calc R . . . .
B11 B 0.1964(3) 0.34035(17) 0.20638(15) 0.0348(4) Uani 1 1 d . . . . .
H11 H 0.0806 0.2493 0.1876 0.042 Uiso 1 1 calc R . . . .
B12 B 0.4342(3) 0.34459(18) 0.22026(15) 0.0345(4) Uani 1 1 d . . . . .
H12 H 0.4768 0.2557 0.2116 0.041 Uiso 1 1 calc R . . . .
C1 C 0.31191(19) 0.60376(13) 0.24512(11) 0.0236(3) Uani 1 1 d . . . . .
C2 C 0.1964(2) 0.45977(14) 0.15775(12) 0.0283(3) Uani 1 1 d . . . . .
H2 H 0.0702 0.4478 0.1035 0.034 Uiso 1 1 calc R . . . .
C3 C 0.24415(19) 0.71646(14) 0.24741(12) 0.0249(3) Uani 1 1 d D . . . .
C4 C 0.2345(2) 0.80735(14) 0.34068(12) 0.0270(3) Uani 1 1 d . . . . .
H4A H 0.2819 0.8013 0.4059 0.032 Uiso 1 1 calc R . . . .
C5 C 0.2021(5) 0.7272(3) 0.1350(3) 0.0241(11) Uiso 0.65 1 d D . P A 1
C5A C 0.1723(8) 0.7127(5) 0.1429(4) 0.0176(17) Uiso 0.35 1 d D . P B 2
C6 C 0.2897(4) 0.8420(2) 0.02024(17) 0.0372(5) Uiso 0.82 1 d D . P A 1
H6A H 0.2239 0.7592 -0.0383 0.045 Uiso 0.82 1 calc R . P A 1
H6B H 0.4109 0.8767 -0.0022 0.045 Uiso 0.82 1 calc R . P A 1
C6A C 0.2013(17) 0.8232(9) 0.0192(7) 0.040(2) Uiso 0.18 1 d D . P B 2
H6AA H 0.2449 0.7638 -0.0423 0.048 Uiso 0.18 1 calc R . P B 2
H6AB H 0.0638 0.7971 0.0073 0.048 Uiso 0.18 1 calc R . P B 2
C7 C 0.1762(3) 0.9358(2) 0.03510(19) 0.0470(5) Uiso 0.88 1 d D . P A 1
H7A H 0.1659 0.9551 -0.0316 0.071 Uiso 0.88 1 calc GR . P A 1
H7B H 0.2371 1.0157 0.0964 0.071 Uiso 0.88 1 calc GR . P A 1
H7C H 0.0518 0.8977 0.0502 0.071 Uiso 0.88 1 calc GR . P A 1
C7A C 0.273(3) 0.9552(13) 0.0217(15) 0.052(4) Uiso 0.12 1 d D . P B 2
H7AA H 0.2272 0.9603 -0.0467 0.078 Uiso 0.12 1 calc GR . P B 2
H7AB H 0.4094 0.9796 0.0302 0.078 Uiso 0.12 1 calc GR . P B 2
H7AC H 0.2316 1.0141 0.0832 0.078 Uiso 0.12 1 calc GR . P B 2
C11 C 0.1580(2) 0.91624(14) 0.35311(12) 0.0263(3) Uani 1 1 d . . . . .
C12 C -0.0006(2) 0.90188(14) 0.28999(12) 0.0268(3) Uani 1 1 d . . . . .
H12A H -0.0564 0.8218 0.2326 0.032 Uiso 1 1 calc R . . . .
C13 C -0.0829(2) 1.00368(14) 0.30853(12) 0.0267(3) Uani 1 1 d . . . . .
C14 C -0.2531(2) 0.98720(16) 0.24881(14) 0.0355(4) Uani 1 1 d . . . . .
H14 H -0.3120 0.9070 0.1923 0.043 Uiso 1 1 calc R . . . .
C15 C -0.3334(2) 1.08558(17) 0.27179(15) 0.0406(4) Uani 1 1 d . . . . .
H15 H -0.4492 1.0726 0.2324 0.049 Uiso 1 1 calc R . . . .
C16 C -0.2454(2) 1.20616(16) 0.35359(14) 0.0363(4) Uani 1 1 d . . . . .
H16 H -0.3004 1.2748 0.3676 0.044 Uiso 1 1 calc R . . . .
C17 C -0.0815(2) 1.22476(15) 0.41277(13) 0.0319(4) Uani 1 1 d . . . . .
H17 H -0.0238 1.3063 0.4680 0.038 Uiso 1 1 calc R . . . .
C18 C 0.0035(2) 1.12420(14) 0.39292(12) 0.0264(3) Uani 1 1 d . . . . .
C19 C 0.1676(2) 1.13739(15) 0.45626(13) 0.0322(4) Uani 1 1 d . . . . .
H19 H 0.2277 1.2179 0.5121 0.039 Uiso 1 1 calc R . . . .
C20 C 0.2413(2) 1.03664(15) 0.43860(13) 0.0317(4) Uani 1 1 d . . . . .
H20 H 0.3493 1.0469 0.4839 0.038 Uiso 1 1 calc R . . . .


_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
O1 C5 1.215(4) . ?
O1A C5A 1.220(7) . ?
O2 C5 1.269(4) . ?
O2 C6 1.454(2) . ?
O2A C5A 1.307(9) . ?
O2A C6A 1.470(9) . ?
B3 B4 1.772(2) . ?
B3 B7 1.772(3) . ?
B3 B8 1.765(2) . ?
B3 C1 1.726(2) . ?
B3 C2 1.721(2) . ?
B4 B5 1.784(2) . ?
B4 B8 1.777(2) . ?
B4 B9 1.776(2) . ?
B4 C1 1.714(2) . ?
B5 B6 1.778(2) . ?
B5 B9 1.777(2) . ?
B5 B10 1.774(2) . ?
B5 C1 1.711(2) . ?
B6 B10 1.770(2) . ?
B6 B11 1.780(3) . ?
B6 C1 1.742(2) . ?
B6 C2 1.716(2) . ?
B7 B8 1.787(3) . ?
B7 B11 1.782(3) . ?
B7 B12 1.775(2) . ?
B7 C2 1.696(2) . ?
B8 B9 1.786(2) . ?
B8 B12 1.785(3) . ?
B9 B10 1.785(3) . ?
B9 B12 1.779(3) . ?
B10 B11 1.782(3) . ?
B10 B12 1.790(3) . ?
B11 B12 1.778(3) . ?
B11 C2 1.701(2) . ?
C1 C2 1.6495(19) . ?
C1 C3 1.5027(19) . ?
C3 C4 1.331(2) . ?
C3 C5 1.553(3) . ?
C3 C5A 1.443(5) . ?
C4 C11 1.472(2) . ?
C6 C7 1.508(3) . ?
C6A C7A 1.462(12) . ?
C11 C12 1.373(2) . ?
C11 C20 1.423(2) . ?
C12 C13 1.415(2) . ?
C13 C14 1.416(2) . ?
C13 C18 1.421(2) . ?
C14 C15 1.366(2) . ?
C15 C16 1.410(2) . ?
C16 C17 1.366(2) . ?
C17 C18 1.415(2) . ?
C18 C19 1.413(2) . ?
C19 C20 1.364(2) . ?

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
C5 O2 C6 117.1(2) . . ?
C5A O2A C6A 116.5(7) . . ?
B7 B3 B4 108.46(12) . . ?
B8 B3 B4 60.30(10) . . ?
B8 B3 B7 60.70(10) . . ?
C1 B3 B4 58.67(9) . . ?
C1 B3 B7 104.91(12) . . ?
C1 B3 B8 105.44(12) . . ?
C2 B3 B4 104.25(11) . . ?
C2 B3 B7 58.06(10) . . ?
C2 B3 B8 104.65(12) . . ?
C2 B3 C1 57.16(9) . . ?
B3 B4 B5 107.97(12) . . ?
B3 B4 B8 59.67(10) . . ?
B3 B4 B9 107.85(12) . . ?
B8 B4 B5 108.23(12) . . ?
B9 B4 B5 59.88(9) . . ?
B9 B4 B8 60.35(10) . . ?
C1 B4 B3 59.34(9) . . ?
C1 B4 B5 58.52(9) . . ?
C1 B4 B8 105.46(12) . . ?
C1 B4 B9 104.96(12) . . ?
B6 B5 B4 108.79(11) . . ?
B9 B5 B4 59.82(10) . . ?
B9 B5 B6 108.27(12) . . ?
B10 B5 B4 108.38(12) . . ?
B10 B5 B6 59.78(10) . . ?
B10 B5 B9 60.35(10) . . ?
C1 B5 B4 58.70(9) . . ?
C1 B5 B6 59.87(9) . . ?
C1 B5 B9 105.05(11) . . ?
C1 B5 B10 105.73(11) . . ?
B5 B6 B11 107.80(12) . . ?
B10 B6 B5 60.00(10) . . ?
B10 B6 B11 60.27(10) . . ?
C1 B6 B5 58.16(9) . . ?
C1 B6 B10 104.59(12) . . ?
C1 B6 B11 104.54(12) . . ?
C2 B6 B5 103.62(12) . . ?
C2 B6 B10 104.14(12) . . ?
C2 B6 B11 58.18(9) . . ?
C2 B6 C1 56.97(8) . . ?
B3 B7 B8 59.48(10) . . ?
B3 B7 B11 108.63(12) . . ?
B3 B7 B12 107.74(12) . . ?
B11 B7 B8 108.36(12) . . ?
B12 B7 B8 60.15(10) . . ?
B12 B7 B11 59.95(11) . . ?
C2 B7 B3 59.49(9) . . ?
C2 B7 B8 104.80(12) . . ?
C2 B7 B11 58.49(10) . . ?
C2 B7 B12 104.28(12) . . ?
B3 B8 B4 60.03(9) . . ?
B3 B8 B7 59.82(10) . . ?
B3 B8 B9 107.70(12) . . ?
B3 B8 B12 107.58(13) . . ?
B4 B8 B7 107.56(12) . . ?
B4 B8 B9 59.80(10) . . ?
B4 B8 B12 107.56(12) . . ?
B9 B8 B7 107.29(13) . . ?
B12 B8 B7 59.60(11) . . ?
B12 B8 B9 59.78(10) . . ?
B4 B9 B5 60.29(9) . . ?
B4 B9 B8 59.85(10) . . ?
B4 B9 B10 108.28(12) . . ?
B4 B9 B12 107.87(12) . . ?
B5 B9 B8 108.16(11) . . ?
B5 B9 B10 59.75(10) . . ?
B5 B9 B12 107.81(12) . . ?
B10 B9 B8 108.59(12) . . ?
B12 B9 B8 60.11(11) . . ?
B12 B9 B10 60.29(11) . . ?
B5 B10 B9 59.90(10) . . ?
B5 B10 B11 107.85(12) . . ?
B5 B10 B12 107.46(13) . . ?
B6 B10 B5 60.21(9) . . ?
B6 B10 B9 108.25(12) . . ?
B6 B10 B11 60.13(10) . . ?
B6 B10 B12 107.90(12) . . ?
B9 B10 B12 59.70(10) . . ?
B11 B10 B9 107.63(13) . . ?
B11 B10 B12 59.68(10) . . ?
B6 B11 B7 108.18(12) . . ?
B6 B11 B10 59.60(10) . . ?
B7 B11 B10 108.12(13) . . ?
B12 B11 B6 108.04(12) . . ?
B12 B11 B7 59.84(11) . . ?
B12 B11 B10 60.38(10) . . ?
C2 B11 B6 59.04(9) . . ?
C2 B11 B7 58.21(10) . . ?
C2 B11 B10 104.28(12) . . ?
C2 B11 B12 103.98(13) . . ?
B7 B12 B8 60.24(11) . . ?
B7 B12 B9 108.07(12) . . ?
B7 B12 B10 108.07(12) . . ?
B7 B12 B11 60.21(11) . . ?
B8 B12 B10 108.37(12) . . ?
B9 B12 B8 60.12(10) . . ?
B9 B12 B10 60.00(10) . . ?
B11 B12 B8 108.63(12) . . ?
B11 B12 B9 108.07(12) . . ?
B11 B12 B10 59.94(10) . . ?
B3 C1 B6 113.66(11) . . ?
B4 C1 B3 61.98(9) . . ?
B4 C1 B6 113.84(11) . . ?
B5 C1 B3 113.58(11) . . ?
B5 C1 B4 62.78(9) . . ?
B5 C1 B6 61.97(9) . . ?
C2 C1 B3 61.27(9) . . ?
C2 C1 B4 110.10(11) . . ?
C2 C1 B5 109.61(11) . . ?
C2 C1 B6 60.73(9) . . ?
C3 C1 B3 116.01(12) . . ?
C3 C1 B4 121.58(12) . . ?
C3 C1 B5 122.88(11) . . ?
C3 C1 B6 117.59(12) . . ?
C3 C1 C2 117.88(11) . . ?
B6 C2 B3 115.24(11) . . ?
B7 C2 B3 62.45(10) . . ?
B7 C2 B6 115.45(12) . . ?
B7 C2 B11 63.30(11) . . ?
B11 C2 B3 115.02(12) . . ?
B11 C2 B6 62.77(10) . . ?
C1 C2 B3 61.57(9) . . ?
C1 C2 B6 62.30(9) . . ?
C1 C2 B7 112.02(12) . . ?
C1 C2 B11 112.48(11) . . ?
C1 C3 C5 116.18(16) . . ?
C4 C3 C1 121.93(13) . . ?
C4 C3 C5 121.69(16) . . ?
C4 C3 C5A 122.1(2) . . ?
C5A C3 C1 115.7(2) . . ?
C3 C4 C11 126.68(13) . . ?
O1 C5 O2 126.6(3) . . ?
O1 C5 C3 120.8(3) . . ?
O2 C5 C3 112.6(2) . . ?
O1A C5A O2A 122.0(6) . . ?
O1A C5A C3 126.5(5) . . ?
O2A C5A C3 111.1(5) . . ?
O2 C6 C7 110.74(18) . . ?
C7A C6A O2A 110.5(10) . . ?
C12 C11 C4 121.64(13) . . ?
C12 C11 C20 118.97(13) . . ?
C20 C11 C4 119.18(13) . . ?
C11 C12 C13 121.48(13) . . ?
C12 C13 C14 121.90(14) . . ?
C12 C13 C18 119.01(13) . . ?
C14 C13 C18 119.03(14) . . ?
C15 C14 C13 120.60(15) . . ?
C14 C15 C16 120.38(15) . . ?
C17 C16 C15 120.31(15) . . ?
C16 C17 C18 120.85(15) . . ?
C17 C18 C13 118.79(14) . . ?
C19 C18 C13 118.64(13) . . ?
C19 C18 C17 122.53(14) . . ?
C20 C19 C18 121.18(14) . . ?
C19 C20 C11 120.70(14) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
B3 B4 B5 B6 -0.04(15) . . . . ?
B3 B4 B5 B9 100.63(13) . . . . ?
B3 B4 B5 B10 63.40(14) . . . . ?
B3 B4 B5 C1 -34.20(10) . . . . ?
B3 B4 B8 B7 -37.71(12) . . . . ?
B3 B4 B8 B9 -137.88(13) . . . . ?
B3 B4 B8 B12 -100.55(14) . . . . ?
B3 B4 B9 B5 -100.82(12) . . . . ?
B3 B4 B9 B8 37.46(12) . . . . ?
B3 B4 B9 B10 -63.87(15) . . . . ?
B3 B4 B9 B12 -0.10(16) . . . . ?
B3 B4 C1 B5 141.57(12) . . . . ?
B3 B4 C1 B6 105.18(13) . . . . ?
B3 B4 C1 C2 39.23(11) . . . . ?
B3 B4 C1 C3 -104.83(14) . . . . ?
B3 B7 B8 B4 37.81(12) . . . . ?
B3 B7 B8 B9 100.80(13) . . . . ?
B3 B7 B8 B12 138.25(13) . . . . ?
B3 B7 B11 B6 0.56(16) . . . . ?
B3 B7 B11 B10 -62.51(15) . . . . ?
B3 B7 B11 B12 -100.17(14) . . . . ?
B3 B7 B11 C2 33.37(11) . . . . ?
B3 B7 B12 B8 -37.03(12) . . . . ?
B3 B7 B12 B9 0.77(18) . . . . ?
B3 B7 B12 B10 64.23(17) . . . . ?
B3 B7 B12 B11 101.68(14) . . . . ?
B3 B7 C2 B6 -106.53(13) . . . . ?
B3 B7 C2 B11 -142.77(12) . . . . ?
B3 B7 C2 C1 -37.80(11) . . . . ?
B3 B8 B9 B4 -37.58(12) . . . . ?
B3 B8 B9 B5 -0.11(17) . . . . ?
B3 B8 B9 B10 63.21(16) . . . . ?
B3 B8 B9 B12 100.42(14) . . . . ?
B3 B8 B12 B7 37.14(12) . . . . ?
B3 B8 B12 B9 -100.64(13) . . . . ?
B3 B8 B12 B10 -63.61(16) . . . . ?
B3 B8 B12 B11 -0.04(17) . . . . ?
B3 C1 C2 B6 146.30(12) . . . . ?
B3 C1 C2 B7 38.16(12) . . . . ?
B3 C1 C2 B11 107.24(14) . . . . ?
B3 C1 C3 C4 -153.41(14) . . . . ?
B3 C1 C3 C5 21.5(2) . . . . ?
B3 C1 C3 C5A 32.8(3) . . . . ?
B4 B3 B7 B8 -38.16(12) . . . . ?
B4 B3 B7 B11 62.63(16) . . . . ?
B4 B3 B7 B12 -0.83(17) . . . . ?
B4 B3 B7 C2 95.60(12) . . . . ?
B4 B3 B8 B7 137.57(13) . . . . ?
B4 B3 B8 B9 37.48(12) . . . . ?
B4 B3 B8 B12 100.53(13) . . . . ?
B4 B3 C1 B5 -37.09(12) . . . . ?
B4 B3 C1 B6 -105.47(12) . . . . ?
B4 B3 C1 C2 -137.37(12) . . . . ?
B4 B3 C1 C3 113.61(13) . . . . ?
B4 B3 C2 B6 3.75(16) . . . . ?
B4 B3 C2 B7 -103.10(12) . . . . ?
B4 B3 C2 B11 -66.49(15) . . . . ?
B4 B3 C2 C1 36.65(10) . . . . ?
B4 B5 B6 B10 100.79(13) . . . . ?
B4 B5 B6 B11 62.67(15) . . . . ?
B4 B5 B6 C1 -33.70(10) . . . . ?
B4 B5 B6 C2 2.14(15) . . . . ?
B4 B5 B9 B8 -37.27(12) . . . . ?
B4 B5 B9 B10 -138.65(12) . . . . ?
B4 B5 B9 B12 -100.82(13) . . . . ?
B4 B5 B10 B6 -101.50(12) . . . . ?
B4 B5 B10 B9 37.00(11) . . . . ?
B4 B5 B10 B11 -63.43(15) . . . . ?
B4 B5 B10 B12 -0.47(16) . . . . ?
B4 B5 C1 B3 36.78(12) . . . . ?
B4 B5 C1 B6 142.07(12) . . . . ?
B4 B5 C1 C2 103.12(12) . . . . ?
B4 B5 C1 C3 -111.64(15) . . . . ?
B4 B8 B9 B5 37.47(12) . . . . ?
B4 B8 B9 B10 100.79(13) . . . . ?
B4 B8 B9 B12 138.00(12) . . . . ?
B4 B8 B12 B7 100.44(13) . . . . ?
B4 B8 B12 B9 -37.34(11) . . . . ?
B4 B8 B12 B10 -0.32(16) . . . . ?
B4 B8 B12 B11 63.25(16) . . . . ?
B4 B9 B10 B5 -37.18(11) . . . . ?
B4 B9 B10 B6 0.08(16) . . . . ?
B4 B9 B10 B11 63.63(15) . . . . ?
B4 B9 B10 B12 100.58(13) . . . . ?
B4 B9 B12 B7 -0.42(17) . . . . ?
B4 B9 B12 B8 37.44(11) . . . . ?
B4 B9 B12 B10 -101.27(13) . . . . ?
B4 B9 B12 B11 -64.10(16) . . . . ?
B4 C1 C2 B3 -39.55(11) . . . . ?
B4 C1 C2 B6 106.75(12) . . . . ?
B4 C1 C2 B7 -1.38(16) . . . . ?
B4 C1 C2 B11 67.69(15) . . . . ?
B4 C1 C3 C4 -81.69(18) . . . . ?
B4 C1 C3 C5 93.2(2) . . . . ?
B4 C1 C3 C5A 104.5(3) . . . . ?
B5 B4 B8 B3 100.57(13) . . . . ?
B5 B4 B8 B7 62.86(15) . . . . ?
B5 B4 B8 B9 -37.31(11) . . . . ?
B5 B4 B8 B12 0.02(16) . . . . ?
B5 B4 B9 B8 138.28(13) . . . . ?
B5 B4 B9 B10 36.95(11) . . . . ?
B5 B4 B9 B12 100.73(14) . . . . ?
B5 B4 C1 B3 -141.57(12) . . . . ?
B5 B4 C1 B6 -36.38(11) . . . . ?
B5 B4 C1 C2 -102.34(12) . . . . ?
B5 B4 C1 C3 113.61(14) . . . . ?
B5 B6 B10 B9 -37.13(11) . . . . ?
B5 B6 B10 B11 -137.41(13) . . . . ?
B5 B6 B10 B12 -100.27(14) . . . . ?
B5 B6 B11 B7 -62.78(15) . . . . ?
B5 B6 B11 B10 38.00(12) . . . . ?
B5 B6 B11 B12 0.53(16) . . . . ?
B5 B6 B11 C2 -95.26(12) . . . . ?
B5 B6 C1 B3 105.16(12) . . . . ?
B5 B6 C1 B4 36.70(11) . . . . ?
B5 B6 C1 C2 137.25(12) . . . . ?
B5 B6 C1 C3 -114.57(13) . . . . ?
B5 B6 C2 B3 -3.75(16) . . . . ?
B5 B6 C2 B7 66.26(15) . . . . ?
B5 B6 C2 B11 102.70(13) . . . . ?
B5 B6 C2 C1 -36.39(10) . . . . ?
B5 B9 B10 B6 37.26(11) . . . . ?
B5 B9 B10 B11 100.81(13) . . . . ?
B5 B9 B10 B12 137.76(12) . . . . ?
B5 B9 B12 B7 63.27(16) . . . . ?
B5 B9 B12 B8 101.12(13) . . . . ?
B5 B9 B12 B10 -37.59(11) . . . . ?
B5 B9 B12 B11 -0.42(17) . . . . ?
B5 B10 B11 B6 -38.10(12) . . . . ?
B5 B10 B11 B7 62.77(16) . . . . ?
B5 B10 B11 B12 100.18(14) . . . . ?
B5 B10 B11 C2 2.02(17) . . . . ?
B5 B10 B12 B7 -63.30(16) . . . . ?
B5 B10 B12 B8 0.49(16) . . . . ?
B5 B10 B12 B9 37.56(11) . . . . ?
B5 B10 B12 B11 -100.86(13) . . . . ?
B5 C1 C2 B3 -106.80(12) . . . . ?
B5 C1 C2 B6 39.50(11) . . . . ?
B5 C1 C2 B7 -68.63(15) . . . . ?
B5 C1 C2 B11 0.44(16) . . . . ?
B5 C1 C3 C4 -5.7(2) . . . . ?
B5 C1 C3 C5 169.24(18) . . . . ?
B5 C1 C3 C5A -179.5(3) . . . . ?
B6 B5 B9 B4 101.56(12) . . . . ?
B6 B5 B9 B8 64.29(15) . . . . ?
B6 B5 B9 B10 -37.08(11) . . . . ?
B6 B5 B9 B12 0.75(16) . . . . ?
B6 B5 B10 B9 138.50(12) . . . . ?
B6 B5 B10 B11 38.07(12) . . . . ?
B6 B5 B10 B12 101.03(13) . . . . ?
B6 B5 C1 B3 -105.29(13) . . . . ?
B6 B5 C1 B4 -142.07(12) . . . . ?
B6 B5 C1 C2 -38.95(11) . . . . ?
B6 B5 C1 C3 106.29(14) . . . . ?
B6 B10 B11 B7 100.87(13) . . . . ?
B6 B10 B11 B12 138.28(13) . . . . ?
B6 B10 B11 C2 40.12(11) . . . . ?
B6 B10 B12 B7 0.24(17) . . . . ?
B6 B10 B12 B8 64.02(16) . . . . ?
B6 B10 B12 B9 101.10(13) . . . . ?
B6 B10 B12 B11 -37.33(12) . . . . ?
B6 B11 B12 B7 -100.97(13) . . . . ?
B6 B11 B12 B8 -63.77(16) . . . . ?
B6 B11 B12 B9 -0.07(17) . . . . ?
B6 B11 B12 B10 37.13(12) . . . . ?
B6 B11 C2 B3 106.81(13) . . . . ?
B6 B11 C2 B7 143.10(13) . . . . ?
B6 B11 C2 C1 38.86(12) . . . . ?
B6 C1 C2 B3 -146.30(12) . . . . ?
B6 C1 C2 B7 -108.13(13) . . . . ?
B6 C1 C2 B11 -39.06(12) . . . . ?
B6 C1 C3 C4 67.24(18) . . . . ?
B6 C1 C3 C5 -117.83(19) . . . . ?
B6 C1 C3 C5A -106.5(3) . . . . ?
B7 B3 B4 B5 -62.70(15) . . . . ?
B7 B3 B4 B8 38.33(12) . . . . ?
B7 B3 B4 B9 0.57(16) . . . . ?
B7 B3 B4 C1 -96.57(13) . . . . ?
B7 B3 B8 B4 -137.57(13) . . . . ?
B7 B3 B8 B9 -100.10(14) . . . . ?
B7 B3 B8 B12 -37.04(12) . . . . ?
B7 B3 C1 B4 102.80(13) . . . . ?
B7 B3 C1 B5 65.71(15) . . . . ?
B7 B3 C1 B6 -2.67(15) . . . . ?
B7 B3 C1 C2 -34.57(11) . . . . ?
B7 B3 C1 C3 -143.59(12) . . . . ?
B7 B3 C2 B6 106.85(13) . . . . ?
B7 B3 C2 B11 36.62(12) . . . . ?
B7 B3 C2 C1 139.75(12) . . . . ?
B7 B8 B9 B4 -100.63(12) . . . . ?
B7 B8 B9 B5 -63.16(15) . . . . ?
B7 B8 B9 B10 0.17(16) . . . . ?
B7 B8 B9 B12 37.38(11) . . . . ?
B7 B8 B12 B9 -137.78(12) . . . . ?
B7 B8 B12 B10 -100.75(13) . . . . ?
B7 B8 B12 B11 -37.18(12) . . . . ?
B7 B11 B12 B8 37.20(12) . . . . ?
B7 B11 B12 B9 100.90(14) . . . . ?
B7 B11 B12 B10 138.10(13) . . . . ?
B7 B11 C2 B3 -36.29(12) . . . . ?
B7 B11 C2 B6 -143.10(13) . . . . ?
B7 B11 C2 C1 -104.24(13) . . . . ?
B8 B3 B4 B5 -101.03(13) . . . . ?
B8 B3 B4 B9 -37.76(12) . . . . ?
B8 B3 B4 C1 -134.90(13) . . . . ?
B8 B3 B7 B11 100.78(13) . . . . ?
B8 B3 B7 B12 37.33(12) . . . . ?
B8 B3 B7 C2 133.76(12) . . . . ?
B8 B3 C1 B4 39.67(12) . . . . ?
B8 B3 C1 B5 2.57(16) . . . . ?
B8 B3 C1 B6 -65.80(15) . . . . ?
B8 B3 C1 C2 -97.70(13) . . . . ?
B8 B3 C1 C3 153.27(13) . . . . ?
B8 B3 C2 B6 66.24(15) . . . . ?
B8 B3 C2 B7 -40.62(11) . . . . ?
B8 B3 C2 B11 -4.00(16) . . . . ?
B8 B3 C2 C1 99.14(12) . . . . ?
B8 B4 B5 B6 -63.16(14) . . . . ?
B8 B4 B5 B9 37.51(11) . . . . ?
B8 B4 B5 B10 0.28(15) . . . . ?
B8 B4 B5 C1 -97.32(12) . . . . ?
B8 B4 B9 B5 -138.28(13) . . . . ?
B8 B4 B9 B10 -101.33(13) . . . . ?
B8 B4 B9 B12 -37.55(12) . . . . ?
B8 B4 C1 B3 -39.37(11) . . . . ?
B8 B4 C1 B5 102.20(13) . . . . ?
B8 B4 C1 B6 65.81(14) . . . . ?
B8 B4 C1 C2 -0.14(15) . . . . ?
B8 B4 C1 C3 -144.20(13) . . . . ?
B8 B7 B11 B6 63.63(15) . . . . ?
B8 B7 B11 B10 0.56(16) . . . . ?
B8 B7 B11 B12 -37.09(12) . . . . ?
B8 B7 B11 C2 96.45(13) . . . . ?
B8 B7 B12 B9 37.80(12) . . . . ?
B8 B7 B12 B10 101.26(14) . . . . ?
B8 B7 B12 B11 138.71(13) . . . . ?
B8 B7 C2 B3 40.05(11) . . . . ?
B8 B7 C2 B6 -66.47(16) . . . . ?
B8 B7 C2 B11 -102.72(13) . . . . ?
B8 B7 C2 C1 2.26(16) . . . . ?
B8 B9 B10 B5 -100.63(13) . . . . ?
B8 B9 B10 B6 -63.37(15) . . . . ?
B8 B9 B10 B11 0.18(16) . . . . ?
B8 B9 B10 B12 37.13(11) . . . . ?
B8 B9 B12 B7 -37.85(12) . . . . ?
B8 B9 B12 B10 -138.71(12) . . . . ?
B8 B9 B12 B11 -101.54(14) . . . . ?
B9 B4 B5 B6 -100.67(13) . . . . ?
B9 B4 B5 B10 -37.23(11) . . . . ?
B9 B4 B5 C1 -134.84(12) . . . . ?
B9 B4 B8 B3 137.88(13) . . . . ?
B9 B4 B8 B7 100.17(14) . . . . ?
B9 B4 B8 B12 37.33(12) . . . . ?
B9 B4 C1 B3 -102.16(13) . . . . ?
B9 B4 C1 B5 39.41(11) . . . . ?
B9 B4 C1 B6 3.03(15) . . . . ?
B9 B4 C1 C2 -62.93(14) . . . . ?
B9 B4 C1 C3 153.02(12) . . . . ?
B9 B5 B6 B10 37.33(12) . . . . ?
B9 B5 B6 B11 -0.79(16) . . . . ?
B9 B5 B6 C1 -97.16(12) . . . . ?
B9 B5 B6 C2 -61.32(14) . . . . ?
B9 B5 B10 B6 -138.50(12) . . . . ?
B9 B5 B10 B11 -100.44(14) . . . . ?
B9 B5 B10 B12 -37.48(11) . . . . ?
B9 B5 C1 B3 -2.63(16) . . . . ?
B9 B5 C1 B4 -39.41(11) . . . . ?
B9 B5 C1 B6 102.67(13) . . . . ?
B9 B5 C1 C2 63.72(14) . . . . ?
B9 B5 C1 C3 -151.04(13) . . . . ?
B9 B8 B12 B7 137.78(12) . . . . ?
B9 B8 B12 B10 37.03(11) . . . . ?
B9 B8 B12 B11 100.60(14) . . . . ?
B9 B10 B11 B6 -101.33(13) . . . . ?
B9 B10 B11 B7 -0.46(16) . . . . ?
B9 B10 B11 B12 36.96(12) . . . . ?
B9 B10 B11 C2 -61.20(15) . . . . ?
B9 B10 B12 B7 -100.86(14) . . . . ?
B9 B10 B12 B8 -37.08(12) . . . . ?
B9 B10 B12 B11 -138.42(13) . . . . ?
B10 B5 B6 B11 -38.12(12) . . . . ?
B10 B5 B6 C1 -134.49(12) . . . . ?
B10 B5 B6 C2 -98.65(13) . . . . ?
B10 B5 B9 B4 138.65(12) . . . . ?
B10 B5 B9 B8 101.37(14) . . . . ?
B10 B5 B9 B12 37.83(12) . . . . ?
B10 B5 C1 B3 -65.47(15) . . . . ?
B10 B5 C1 B4 -102.25(13) . . . . ?
B10 B5 C1 B6 39.83(11) . . . . ?
B10 B5 C1 C2 0.88(15) . . . . ?
B10 B5 C1 C3 146.12(13) . . . . ?
B10 B6 B11 B7 -100.77(14) . . . . ?
B10 B6 B11 B12 -37.47(12) . . . . ?
B10 B6 B11 C2 -133.26(13) . . . . ?
B10 B6 C1 B3 65.49(14) . . . . ?
B10 B6 C1 B4 -2.98(15) . . . . ?
B10 B6 C1 B5 -39.68(11) . . . . ?
B10 B6 C1 C2 97.57(12) . . . . ?
B10 B6 C1 C3 -154.24(12) . . . . ?
B10 B6 C2 B3 -65.75(15) . . . . ?
B10 B6 C2 B7 4.26(17) . . . . ?
B10 B6 C2 B11 40.70(12) . . . . ?
B10 B6 C2 C1 -98.40(12) . . . . ?
B10 B9 B12 B7 100.86(14) . . . . ?
B10 B9 B12 B8 138.71(12) . . . . ?
B10 B9 B12 B11 37.17(12) . . . . ?
B10 B11 B12 B7 -138.10(13) . . . . ?
B10 B11 B12 B8 -100.90(13) . . . . ?
B10 B11 B12 B9 -37.20(12) . . . . ?
B10 B11 C2 B3 66.41(16) . . . . ?
B10 B11 C2 B6 -40.40(12) . . . . ?
B10 B11 C2 B7 102.70(14) . . . . ?
B10 B11 C2 C1 -1.54(17) . . . . ?
B11 B6 B10 B5 137.41(13) . . . . ?
B11 B6 B10 B9 100.28(14) . . . . ?
B11 B6 B10 B12 37.13(12) . . . . ?
B11 B6 C1 B3 3.00(15) . . . . ?
B11 B6 C1 B4 -65.47(14) . . . . ?
B11 B6 C1 B5 -102.16(12) . . . . ?
B11 B6 C1 C2 35.08(10) . . . . ?
B11 B6 C1 C3 143.27(12) . . . . ?
B11 B6 C2 B3 -106.45(14) . . . . ?
B11 B6 C2 B7 -36.44(13) . . . . ?
B11 B6 C2 C1 -139.10(12) . . . . ?
B11 B7 B8 B3 -101.25(13) . . . . ?
B11 B7 B8 B4 -63.44(15) . . . . ?
B11 B7 B8 B9 -0.45(16) . . . . ?
B11 B7 B8 B12 37.00(12) . . . . ?
B11 B7 B12 B8 -138.71(13) . . . . ?
B11 B7 B12 B9 -100.91(14) . . . . ?
B11 B7 B12 B10 -37.44(12) . . . . ?
B11 B7 C2 B3 142.77(12) . . . . ?
B11 B7 C2 B6 36.24(12) . . . . ?
B11 B7 C2 C1 104.97(13) . . . . ?
B11 B10 B12 B7 37.57(13) . . . . ?
B11 B10 B12 B8 101.35(13) . . . . ?
B11 B10 B12 B9 138.42(13) . . . . ?
B12 B7 B8 B3 -138.25(13) . . . . ?
B12 B7 B8 B4 -100.45(13) . . . . ?
B12 B7 B8 B9 -37.45(11) . . . . ?
B12 B7 B11 B6 100.73(13) . . . . ?
B12 B7 B11 B10 37.65(12) . . . . ?
B12 B7 B11 C2 133.54(13) . . . . ?
B12 B7 C2 B3 102.42(14) . . . . ?
B12 B7 C2 B6 -4.11(18) . . . . ?
B12 B7 C2 B11 -40.35(12) . . . . ?
B12 B7 C2 C1 64.62(16) . . . . ?
B12 B8 B9 B4 -138.00(12) . . . . ?
B12 B8 B9 B5 -100.53(13) . . . . ?
B12 B8 B9 B10 -37.21(12) . . . . ?
B12 B9 B10 B5 -137.76(12) . . . . ?
B12 B9 B10 B6 -100.50(13) . . . . ?
B12 B9 B10 B11 -36.95(11) . . . . ?
B12 B10 B11 B6 -138.28(13) . . . . ?
B12 B10 B11 B7 -37.41(12) . . . . ?
B12 B10 B11 C2 -98.16(14) . . . . ?
B12 B11 C2 B3 3.94(16) . . . . ?
B12 B11 C2 B6 -102.87(13) . . . . ?
B12 B11 C2 B7 40.23(12) . . . . ?
B12 B11 C2 C1 -64.01(15) . . . . ?
C1 B3 B4 B5 33.87(10) . . . . ?
C1 B3 B4 B8 134.90(13) . . . . ?
C1 B3 B4 B9 97.14(12) . . . . ?
C1 B3 B7 B8 -99.58(12) . . . . ?
C1 B3 B7 B11 1.20(16) . . . . ?
C1 B3 B7 B12 -62.25(15) . . . . ?
C1 B3 B7 C2 34.18(10) . . . . ?
C1 B3 B8 B4 -38.88(11) . . . . ?
C1 B3 B8 B7 98.69(13) . . . . ?
C1 B3 B8 B9 -1.41(16) . . . . ?
C1 B3 B8 B12 61.65(15) . . . . ?
C1 B3 C2 B6 -32.90(11) . . . . ?
C1 B3 C2 B7 -139.75(12) . . . . ?
C1 B3 C2 B11 -103.13(13) . . . . ?
C1 B4 B5 B6 34.16(11) . . . . ?
C1 B4 B5 B9 134.84(12) . . . . ?
C1 B4 B5 B10 97.60(12) . . . . ?
C1 B4 B8 B3 39.21(11) . . . . ?
C1 B4 B8 B7 1.50(16) . . . . ?
C1 B4 B8 B9 -98.67(12) . . . . ?
C1 B4 B8 B12 -61.34(14) . . . . ?
C1 B4 B9 B5 -38.75(10) . . . . ?
C1 B4 B9 B8 99.52(13) . . . . ?
C1 B4 B9 B10 -1.81(15) . . . . ?
C1 B4 B9 B12 61.97(15) . . . . ?
C1 B5 B6 B10 134.49(12) . . . . ?
C1 B5 B6 B11 96.37(12) . . . . ?
C1 B5 B6 C2 35.84(10) . . . . ?
C1 B5 B9 B4 38.86(11) . . . . ?
C1 B5 B9 B8 1.59(16) . . . . ?
C1 B5 B9 B10 -99.78(12) . . . . ?
C1 B5 B9 B12 -61.96(15) . . . . ?
C1 B5 B10 B6 -39.87(11) . . . . ?
C1 B5 B10 B9 98.63(12) . . . . ?
C1 B5 B10 B11 -1.80(16) . . . . ?
C1 B5 B10 B12 61.16(15) . . . . ?
C1 B6 B10 B5 38.77(10) . . . . ?
C1 B6 B10 B9 1.65(15) . . . . ?
C1 B6 B10 B11 -98.63(13) . . . . ?
C1 B6 B10 B12 -61.50(15) . . . . ?
C1 B6 B11 B7 -2.06(15) . . . . ?
C1 B6 B11 B10 98.71(12) . . . . ?
C1 B6 B11 B12 61.24(15) . . . . ?
C1 B6 B11 C2 -34.55(10) . . . . ?
C1 B6 C2 B3 32.65(11) . . . . ?
C1 B6 C2 B7 102.66(14) . . . . ?
C1 B6 C2 B11 139.10(12) . . . . ?
C1 C3 C4 C11 -175.15(13) . . . . ?
C1 C3 C5 O1 70.2(3) . . . . ?
C1 C3 C5 O2 -108.8(2) . . . . ?
C1 C3 C5A O1A 66.0(6) . . . . ?
C1 C3 C5A O2A -121.6(5) . . . . ?
C2 B3 B4 B5 -2.08(15) . . . . ?
C2 B3 B4 B8 98.95(13) . . . . ?
C2 B3 B4 B9 61.19(14) . . . . ?
C2 B3 B4 C1 -35.95(10) . . . . ?
C2 B3 B7 B8 -133.76(12) . . . . ?
C2 B3 B7 B11 -32.98(11) . . . . ?
C2 B3 B7 B12 -96.43(14) . . . . ?
C2 B3 B8 B4 -98.27(12) . . . . ?
C2 B3 B8 B7 39.31(11) . . . . ?
C2 B3 B8 B9 -60.79(15) . . . . ?
C2 B3 B8 B12 2.26(15) . . . . ?
C2 B3 C1 B4 137.37(12) . . . . ?
C2 B3 C1 B5 100.28(12) . . . . ?
C2 B3 C1 B6 31.90(11) . . . . ?
C2 B3 C1 C3 -109.02(13) . . . . ?
C2 B6 B10 B5 97.75(12) . . . . ?
C2 B6 B10 B9 60.63(15) . . . . ?
C2 B6 B10 B11 -39.65(11) . . . . ?
C2 B6 B10 B12 -2.52(16) . . . . ?
C2 B6 B11 B7 32.49(11) . . . . ?
C2 B6 B11 B10 133.26(13) . . . . ?
C2 B6 B11 B12 95.79(14) . . . . ?
C2 B6 C1 B3 -32.09(11) . . . . ?
C2 B6 C1 B4 -100.55(12) . . . . ?
C2 B6 C1 B5 -137.25(12) . . . . ?
C2 B6 C1 C3 108.18(13) . . . . ?
C2 B7 B8 B3 -40.06(11) . . . . ?
C2 B7 B8 B4 -2.26(16) . . . . ?
C2 B7 B8 B9 60.74(15) . . . . ?
C2 B7 B8 B12 98.19(13) . . . . ?
C2 B7 B11 B6 -32.81(11) . . . . ?
C2 B7 B11 B10 -95.88(13) . . . . ?
C2 B7 B11 B12 -133.54(13) . . . . ?
C2 B7 B12 B8 -99.09(13) . . . . ?
C2 B7 B12 B9 -61.29(16) . . . . ?
C2 B7 B12 B10 2.18(17) . . . . ?
C2 B7 B12 B11 39.62(12) . . . . ?
C2 B11 B12 B7 -39.42(11) . . . . ?
C2 B11 B12 B8 -2.22(16) . . . . ?
C2 B11 B12 B9 61.48(15) . . . . ?
C2 B11 B12 B10 98.68(13) . . . . ?
C2 C1 C3 C4 136.90(14) . . . . ?
C2 C1 C3 C5 -48.2(2) . . . . ?
C2 C1 C3 C5A -36.9(3) . . . . ?
C3 C1 C2 B3 106.00(14) . . . . ?
C3 C1 C2 B6 -107.70(14) . . . . ?
C3 C1 C2 B7 144.16(13) . . . . ?
C3 C1 C2 B11 -146.76(13) . . . . ?
C3 C4 C11 C12 40.2(2) . . . . ?
C3 C4 C11 C20 -145.11(16) . . . . ?
C4 C3 C5 O1 -114.9(3) . . . . ?
C4 C3 C5 O2 66.2(3) . . . . ?
C4 C3 C5A O1A -107.7(5) . . . . ?
C4 C3 C5A O2A 64.6(6) . . . . ?
C4 C11 C12 C13 174.38(13) . . . . ?
C4 C11 C20 C19 -176.31(14) . . . . ?
C5 O2 C6 C7 90.8(3) . . . . ?
C5 C3 C4 C11 10.2(3) . . . . ?
C5A O2A C6A C7A 162.2(11) . . . . ?
C5A C3 C4 C11 -1.8(4) . . . . ?
C6 O2 C5 O1 3.7(4) . . . . ?
C6 O2 C5 C3 -177.42(18) . . . . ?
C6A O2A C5A O1A -5.7(11) . . . . ?
C6A O2A C5A C3 -178.5(7) . . . . ?
C11 C12 C13 C14 -175.66(15) . . . . ?
C11 C12 C13 C18 1.4(2) . . . . ?
C12 C11 C20 C19 -1.5(2) . . . . ?
C12 C13 C14 C15 177.10(16) . . . . ?
C12 C13 C18 C17 -178.59(13) . . . . ?
C12 C13 C18 C19 -0.8(2) . . . . ?
C13 C14 C15 C16 1.6(3) . . . . ?
C13 C18 C19 C20 -1.0(2) . . . . ?
C14 C13 C18 C17 -1.4(2) . . . . ?
C14 C13 C18 C19 176.37(15) . . . . ?
C14 C15 C16 C17 -1.8(3) . . . . ?
C15 C16 C17 C18 0.4(3) . . . . ?
C16 C17 C18 C13 1.2(2) . . . . ?
C16 C17 C18 C19 -176.47(15) . . . . ?
C17 C18 C19 C20 176.73(15) . . . . ?
C18 C13 C14 C15 0.0(2) . . . . ?
C18 C19 C20 C11 2.1(2) . . . . ?
C20 C11 C12 C13 -0.3(2) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2015-04-30
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cpd3l_zheng11cult
_database_code_depnum_ccdc_archive 'CCDC 1432251'
_audit_update_record             
;
2015-10-20 deposited with the CCDC.
2016-08-02 downloaded from the CCDC.
;
_audit_creation_date             2015-09-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H26 B10 O3'
_chemical_formula_sum            'C18 H26 B10 O3'
_chemical_formula_weight         398.49
_chemical_melting_point          ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   26.4656(6)
_cell_length_b                   8.57309(14)
_cell_length_c                   20.8506(4)
_cell_angle_alpha                90
_cell_angle_beta                 111.965(2)
_cell_angle_gamma                90
_cell_volume                     4387.43(16)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5056
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      75.2500
_cell_measurement_theta_min      4.5860
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.540
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94831
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless

_exptl_crystal_density_diffrn    1.207
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11731
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         66.993
_diffrn_reflns_theta_min         4.573
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3587
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   37.00  139.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -77.0000  -60.0000 102

#__ type_ start__ end____ width___ exp.time_
  2 omega  -49.00   30.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8828   37.0000 -120.0000 79

#__ type_ start__ end____ width___ exp.time_
  3 omega  -77.00   31.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8828   19.0000    0.0000 108

#__ type_ start__ end____ width___ exp.time_
  4 omega   46.00   79.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       40.8828 -125.0000  -30.0000 33

#__ type_ start__ end____ width___ exp.time_
  5 omega   80.00  176.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   30.0000   30.0000 96

#__ type_ start__ end____ width___ exp.time_
  6 omega  123.00  178.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   61.0000  -30.0000 55

#__ type_ start__ end____ width___ exp.time_
  7 omega  106.00  174.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  125.0000   30.0000 68

#__ type_ start__ end____ width___ exp.time_
  8 omega   88.00  115.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   61.0000  -30.0000 27

#__ type_ start__ end____ width___ exp.time_
  9 omega   94.00  175.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  125.0000  -90.0000 81

#__ type_ start__ end____ width___ exp.time_
 10 omega   84.00  169.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   45.0000   90.0000 85

#__ type_ start__ end____ width___ exp.time_
 11 omega   43.00  122.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703 -125.0000  -90.0000 79

#__ type_ start__ end____ width___ exp.time_
 12 omega   23.00   83.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       40.8828 -125.0000  150.0000 60

#__ type_ start__ end____ width___ exp.time_
 13 omega   38.00  119.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703 -125.0000  150.0000 81

#__ type_ start__ end____ width___ exp.time_
 14 omega -117.00  -54.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8828 -163.0000  -79.0000 63
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0246438000
_diffrn_orient_matrix_UB_12      0.1578263000
_diffrn_orient_matrix_UB_13      -0.0085864000
_diffrn_orient_matrix_UB_21      -0.0569223000
_diffrn_orient_matrix_UB_22      0.0752748000
_diffrn_orient_matrix_UB_23      -0.0238136000
_diffrn_orient_matrix_UB_31      0.0095681000
_diffrn_orient_matrix_UB_32      0.0418816000
_diffrn_orient_matrix_UB_33      0.0754756000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           0.80
_diffrn_source_power             0.040
_diffrn_source_target            Cu
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3208
_reflns_number_total             3879
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.232
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         3879
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0453
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0860P)²+1.9200P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1284
_refine_ls_wR_factor_ref         0.1359
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4A), C12(H12A), C13(H13), C15(H15), C17(H17), C18(H18), C20(H20)
2.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C10(H10A,H10B,H10C)
2.d Boron cage BH refined with riding coordinates:
 B3(H3), B4(H4), B5(H5), B6(H6), B7(H7), B8(H8), B9(H9), B10(H10), B11(H11),
 B12(H12), C2(H2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.06378(5) 0.52649(18) 0.26144(6) 0.0490(4) Uani 1 1 d . . . . .
O2 O 0.14807(4) 0.60994(13) 0.28360(5) 0.0307(3) Uani 1 1 d . . . . .
O3 O 0.21541(5) 0.70432(13) 0.81361(5) 0.0320(3) Uani 1 1 d . . . . .
B3 B 0.08173(11) 0.2337(3) 0.34794(10) 0.0469(6) Uani 1 1 d . . . . .
H3 H 0.0908 0.2220 0.2998 0.056 Uiso 1 1 calc R . . . .
B4 B 0.13332(9) 0.2177(2) 0.43176(10) 0.0353(4) Uani 1 1 d . . . . .
H4 H 0.1769 0.1955 0.4396 0.042 Uiso 1 1 calc R . . . .
B5 B 0.11515(8) 0.3401(2) 0.48844(8) 0.0277(4) Uani 1 1 d . . . . .
H5 H 0.1471 0.3977 0.5338 0.033 Uiso 1 1 calc R . . . .
B6 B 0.05368(8) 0.4382(3) 0.44029(11) 0.0399(5) Uani 1 1 d . . . . .
H6 H 0.0449 0.5602 0.4524 0.048 Uiso 1 1 calc R . . . .
B7 B 0.01911(13) 0.1698(4) 0.35222(11) 0.0704(10) Uani 1 1 d . . . . .
H7 H -0.0135 0.1154 0.3065 0.084 Uiso 1 1 calc R . . . .
B8 B 0.08168(13) 0.0724(3) 0.40010(11) 0.0587(8) Uani 1 1 d . . . . .
H8 H 0.0911 -0.0480 0.3869 0.070 Uiso 1 1 calc R . . . .
B9 B 0.10228(9) 0.1381(2) 0.48707(9) 0.0365(5) Uani 1 1 d . . . . .
H9 H 0.1253 0.0604 0.5316 0.044 Uiso 1 1 calc R . . . .
B10 B 0.05335(9) 0.2747(3) 0.49232(11) 0.0421(5) Uani 1 1 d . . . . .
H10 H 0.0440 0.2872 0.5402 0.051 Uiso 1 1 calc R . . . .
B11 B 0.00240(9) 0.2950(4) 0.40959(12) 0.0635(8) Uani 1 1 d . . . . .
H11 H -0.0408 0.3228 0.4021 0.076 Uiso 1 1 calc R . . . .
B12 B 0.03223(12) 0.1073(3) 0.43732(11) 0.0604(8) Uani 1 1 d . . . . .
H12 H 0.0089 0.0089 0.4484 0.073 Uiso 1 1 calc R . . . .
C1 C 0.10070(6) 0.39189(18) 0.40298(7) 0.0253(3) Uani 1 1 d . . . . .
C2 C 0.03524(7) 0.3611(3) 0.35917(9) 0.0465(5) Uani 1 1 d . . . . .
H2 H 0.0121 0.4387 0.3146 0.056 Uiso 1 1 calc R . . . .
C3 C 0.12793(6) 0.52238(18) 0.37878(7) 0.0244(3) Uani 1 1 d . . . . .
C4 C 0.16648(6) 0.61769(18) 0.41970(8) 0.0270(3) Uani 1 1 d . . . . .
H4A H 0.1825 0.6862 0.3969 0.032 Uiso 1 1 calc R . . . .
C5 C 0.10925(6) 0.55001(18) 0.30200(8) 0.0278(3) Uani 1 1 d . . . . .
C6 C 0.13134(7) 0.6565(2) 0.21128(8) 0.0349(4) Uani 1 1 d . . . . .
H6A H 0.1068 0.5762 0.1814 0.042 Uiso 1 1 calc R . . . .
H6B H 0.1638 0.6644 0.1987 0.042 Uiso 1 1 calc R . . . .
C7 C 0.10259(9) 0.8100(2) 0.19926(9) 0.0445(5) Uani 1 1 d . . . . .
H7A H 0.0961 0.8460 0.1522 0.067 Uiso 1 1 calc GR . . . .
H7B H 0.1251 0.8865 0.2327 0.067 Uiso 1 1 calc GR . . . .
H7C H 0.0677 0.7983 0.2050 0.067 Uiso 1 1 calc GR . . . .
C10 C 0.26063(7) 0.6171(2) 0.85859(8) 0.0357(4) Uani 1 1 d . . . . .
H10A H 0.2556 0.5065 0.8458 0.054 Uiso 1 1 calc GR . . . .
H10B H 0.2632 0.6297 0.9064 0.054 Uiso 1 1 calc GR . . . .
H10C H 0.2942 0.6551 0.8544 0.054 Uiso 1 1 calc GR . . . .
C11 C 0.18750(6) 0.63040(17) 0.49634(7) 0.0256(3) Uani 1 1 d . . . . .
C12 C 0.23656(6) 0.55499(18) 0.53751(8) 0.0275(3) Uani 1 1 d . . . . .
H12A H 0.2581 0.5047 0.5160 0.033 Uiso 1 1 calc R . . . .
C13 C 0.25325(6) 0.55410(18) 0.60824(8) 0.0266(3) Uani 1 1 d . . . . .
H13 H 0.2858 0.5010 0.6351 0.032 Uiso 1 1 calc R . . . .
C14 C 0.22266(6) 0.63112(17) 0.64181(7) 0.0238(3) Uani 1 1 d . . . . .
C15 C 0.23751(6) 0.62517(17) 0.71501(8) 0.0255(3) Uani 1 1 d . . . . .
H15 H 0.2690 0.5689 0.7430 0.031 Uiso 1 1 calc R . . . .
C16 C 0.20610(6) 0.70115(17) 0.74475(8) 0.0262(3) Uani 1 1 d . . . . .
C17 C 0.15922(6) 0.78629(17) 0.70370(8) 0.0271(3) Uani 1 1 d . . . . .
H17 H 0.1380 0.8386 0.7250 0.032 Uiso 1 1 calc R . . . .
C18 C 0.14452(6) 0.79335(17) 0.63367(8) 0.0257(3) Uani 1 1 d . . . . .
H18 H 0.1132 0.8516 0.6067 0.031 Uiso 1 1 calc R . . . .
C19 C 0.17528(6) 0.71491(16) 0.60050(8) 0.0234(3) Uani 1 1 d . . . . .
C20 C 0.15880(6) 0.71287(17) 0.52770(8) 0.0250(3) Uani 1 1 d . . . . .
H20 H 0.1273 0.7696 0.5001 0.030 Uiso 1 1 calc R . . . .


_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
O1 C5 1.201(2) . ?
O2 C5 1.3271(19) . ?
O2 C6 1.4594(17) . ?
O3 C10 1.4255(19) . ?
O3 C16 1.3632(18) . ?
B3 B4 1.775(3) . ?
B3 B7 1.779(4) . ?
B3 B8 1.760(3) . ?
B3 C1 1.725(2) . ?
B3 C2 1.725(4) . ?
B4 B5 1.776(3) . ?
B4 B8 1.783(3) . ?
B4 B9 1.783(3) . ?
B4 C1 1.717(2) . ?
B5 B6 1.772(3) . ?
B5 B9 1.763(3) . ?
B5 B10 1.759(3) . ?
B5 C1 1.735(2) . ?
B6 B10 1.775(3) . ?
B6 B11 1.763(3) . ?
B6 C1 1.743(2) . ?
B6 C2 1.708(3) . ?
B7 B8 1.788(5) . ?
B7 B11 1.782(5) . ?
B7 B12 1.759(3) . ?
B7 C2 1.688(3) . ?
B8 B9 1.778(3) . ?
B8 B12 1.779(4) . ?
B9 B10 1.779(3) . ?
B9 B12 1.773(3) . ?
B10 B11 1.756(3) . ?
B10 B12 1.791(3) . ?
B11 B12 1.791(4) . ?
B11 C2 1.693(3) . ?
C1 C2 1.650(2) . ?
C1 C3 1.516(2) . ?
C3 C4 1.336(2) . ?
C3 C5 1.5071(19) . ?
C4 C11 1.486(2) . ?
C6 C7 1.494(3) . ?
C11 C12 1.417(2) . ?
C11 C20 1.370(2) . ?
C12 C13 1.372(2) . ?
C13 C14 1.416(2) . ?
C14 C15 1.428(2) . ?
C14 C19 1.422(2) . ?
C15 C16 1.373(2) . ?
C16 C17 1.418(2) . ?
C17 C18 1.365(2) . ?
C18 C19 1.419(2) . ?
C19 C20 1.414(2) . ?

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
C5 O2 C6 115.86(12) . . ?
C16 O3 C10 117.33(12) . . ?
B4 B3 B7 108.34(14) . . ?
B8 B3 B4 60.59(12) . . ?
B8 B3 B7 60.70(16) . . ?
C1 B3 B4 58.72(10) . . ?
C1 B3 B7 104.70(17) . . ?
C1 B3 B8 105.90(13) . . ?
C1 B3 C2 57.13(10) . . ?
C2 B3 B4 103.91(13) . . ?
C2 B3 B7 57.55(16) . . ?
C2 B3 B8 104.36(17) . . ?
B3 B4 B5 108.01(15) . . ?
B3 B4 B8 59.27(12) . . ?
B3 B4 B9 107.19(15) . . ?
B5 B4 B8 107.35(15) . . ?
B5 B4 B9 59.40(10) . . ?
B9 B4 B8 59.82(11) . . ?
C1 B4 B3 59.17(11) . . ?
C1 B4 B5 59.52(9) . . ?
C1 B4 B8 105.22(16) . . ?
C1 B4 B9 105.42(14) . . ?
B6 B5 B4 108.85(13) . . ?
B9 B5 B4 60.49(10) . . ?
B9 B5 B6 109.03(14) . . ?
B10 B5 B4 109.26(14) . . ?
B10 B5 B6 60.34(11) . . ?
B10 B5 B9 60.68(12) . . ?
C1 B5 B4 58.54(9) . . ?
C1 B5 B6 59.58(10) . . ?
C1 B5 B9 105.52(12) . . ?
C1 B5 B10 106.10(12) . . ?
B5 B6 B10 59.48(11) . . ?
B11 B6 B5 107.10(17) . . ?
B11 B6 B10 59.52(12) . . ?
C1 B6 B5 59.14(9) . . ?
C1 B6 B10 105.09(15) . . ?
C1 B6 B11 105.10(17) . . ?
C2 B6 B5 103.83(15) . . ?
C2 B6 B10 103.57(16) . . ?
C2 B6 B11 58.34(12) . . ?
C2 B6 C1 57.11(10) . . ?
B3 B7 B8 59.11(15) . . ?
B3 B7 B11 108.51(16) . . ?
B11 B7 B8 108.48(16) . . ?
B12 B7 B3 107.95(17) . . ?
B12 B7 B8 60.18(16) . . ?
B12 B7 B11 60.74(16) . . ?
C2 B7 B3 59.62(13) . . ?
C2 B7 B8 104.72(16) . . ?
C2 B7 B11 58.32(15) . . ?
C2 B7 B12 105.13(17) . . ?
B3 B8 B4 60.14(12) . . ?
B3 B8 B7 60.19(14) . . ?
B3 B8 B9 108.08(15) . . ?
B3 B8 B12 108.0(2) . . ?
B4 B8 B7 107.58(16) . . ?
B9 B8 B4 60.08(11) . . ?
B9 B8 B7 106.76(19) . . ?
B9 B8 B12 59.80(12) . . ?
B12 B8 B4 107.95(16) . . ?
B12 B8 B7 59.10(16) . . ?
B5 B9 B4 60.11(10) . . ?
B5 B9 B8 108.14(13) . . ?
B5 B9 B10 59.55(11) . . ?
B5 B9 B12 108.00(16) . . ?
B8 B9 B4 60.10(12) . . ?
B8 B9 B10 108.57(17) . . ?
B10 B9 B4 108.05(13) . . ?
B12 B9 B4 108.21(14) . . ?
B12 B9 B8 60.11(15) . . ?
B12 B9 B10 60.54(15) . . ?
B5 B10 B6 60.18(10) . . ?
B5 B10 B9 59.77(11) . . ?
B5 B10 B12 107.40(16) . . ?
B6 B10 B9 108.19(13) . . ?
B6 B10 B12 108.26(14) . . ?
B9 B10 B12 59.56(14) . . ?
B11 B10 B5 107.98(13) . . ?
B11 B10 B6 59.91(13) . . ?
B11 B10 B9 108.30(17) . . ?
B11 B10 B12 60.63(16) . . ?
B6 B11 B7 108.23(16) . . ?
B6 B11 B12 108.79(16) . . ?
B7 B11 B12 59.00(16) . . ?
B10 B11 B6 60.57(12) . . ?
B10 B11 B7 107.9(2) . . ?
B10 B11 B12 60.64(13) . . ?
C2 B11 B6 59.21(11) . . ?
C2 B11 B7 58.05(14) . . ?
C2 B11 B10 105.03(14) . . ?
C2 B11 B12 103.6(2) . . ?
B7 B12 B8 60.72(17) . . ?
B7 B12 B9 108.27(16) . . ?
B7 B12 B10 107.37(17) . . ?
B7 B12 B11 60.26(17) . . ?
B8 B12 B10 108.05(15) . . ?
B8 B12 B11 108.53(16) . . ?
B9 B12 B8 60.09(14) . . ?
B9 B12 B10 59.90(12) . . ?
B9 B12 B11 107.06(15) . . ?
B11 B12 B10 58.73(14) . . ?
B3 C1 B5 112.32(12) . . ?
B3 C1 B6 113.42(14) . . ?
B4 C1 B3 62.10(12) . . ?
B4 C1 B5 61.94(10) . . ?
B4 C1 B6 113.08(12) . . ?
B5 C1 B6 61.28(10) . . ?
C2 C1 B3 61.45(14) . . ?
C2 C1 B4 109.94(14) . . ?
C2 C1 B5 108.07(12) . . ?
C2 C1 B6 60.40(11) . . ?
C3 C1 B3 114.51(12) . . ?
C3 C1 B4 121.25(13) . . ?
C3 C1 B5 125.53(12) . . ?
C3 C1 B6 119.23(14) . . ?
C3 C1 C2 117.73(12) . . ?
B6 C2 B3 115.16(14) . . ?
B7 C2 B3 62.83(16) . . ?
B7 C2 B6 115.51(14) . . ?
B7 C2 B11 63.63(17) . . ?
B11 C2 B3 115.49(18) . . ?
B11 C2 B6 62.45(13) . . ?
C1 C2 B3 61.43(11) . . ?
C1 C2 B6 62.49(10) . . ?
C1 C2 B7 112.49(17) . . ?
C1 C2 B11 112.74(13) . . ?
C4 C3 C1 125.68(13) . . ?
C4 C3 C5 116.81(13) . . ?
C5 C3 C1 117.49(12) . . ?
C3 C4 C11 128.37(14) . . ?
O1 C5 O2 122.79(14) . . ?
O1 C5 C3 124.45(14) . . ?
O2 C5 C3 112.71(13) . . ?
O2 C6 C7 110.67(14) . . ?
C12 C11 C4 120.51(13) . . ?
C20 C11 C4 119.98(14) . . ?
C20 C11 C12 119.50(13) . . ?
C13 C12 C11 120.50(14) . . ?
C12 C13 C14 120.99(14) . . ?
C13 C14 C15 122.14(13) . . ?
C13 C14 C19 118.29(13) . . ?
C19 C14 C15 119.56(13) . . ?
C16 C15 C14 119.65(14) . . ?
O3 C16 C15 125.71(14) . . ?
O3 C16 C17 113.46(13) . . ?
C15 C16 C17 120.83(14) . . ?
C18 C17 C16 120.24(14) . . ?
C17 C18 C19 120.96(14) . . ?
C18 C19 C14 118.74(13) . . ?
C20 C19 C14 119.46(14) . . ?
C20 C19 C18 121.75(14) . . ?
C11 C20 C19 121.03(14) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 C16 C17 C18 -179.75(13) . . . . ?
B3 B4 B5 B6 -1.98(17) . . . . ?
B3 B4 B5 B9 99.72(15) . . . . ?
B3 B4 B5 B10 62.26(16) . . . . ?
B3 B4 B5 C1 -35.24(12) . . . . ?
B3 B4 B8 B7 -38.43(16) . . . . ?
B3 B4 B8 B9 -138.02(19) . . . . ?
B3 B4 B8 B12 -100.8(2) . . . . ?
B3 B4 B9 B5 -101.13(15) . . . . ?
B3 B4 B9 B8 37.00(17) . . . . ?
B3 B4 B9 B10 -64.47(17) . . . . ?
B3 B4 B9 B12 -0.4(2) . . . . ?
B3 B4 C1 B5 140.28(14) . . . . ?
B3 B4 C1 B6 105.26(15) . . . . ?
B3 B4 C1 C2 39.88(14) . . . . ?
B3 B4 C1 C3 -103.18(16) . . . . ?
B3 B7 B8 B4 38.41(15) . . . . ?
B3 B7 B8 B9 101.60(16) . . . . ?
B3 B7 B8 B12 139.20(17) . . . . ?
B3 B7 B11 B6 0.7(2) . . . . ?
B3 B7 B11 B10 -63.3(2) . . . . ?
B3 B7 B11 B12 -100.66(19) . . . . ?
B3 B7 B11 C2 33.55(15) . . . . ?
B3 B7 B12 B8 -36.12(18) . . . . ?
B3 B7 B12 B9 2.0(3) . . . . ?
B3 B7 B12 B10 65.2(3) . . . . ?
B3 B7 B12 B11 101.6(2) . . . . ?
B3 B7 C2 B6 -106.54(17) . . . . ?
B3 B7 C2 B11 -142.59(15) . . . . ?
B3 B7 C2 C1 -37.42(14) . . . . ?
B3 B8 B9 B4 -37.60(17) . . . . ?
B3 B8 B9 B5 -0.1(3) . . . . ?
B3 B8 B9 B10 63.0(2) . . . . ?
B3 B8 B9 B12 100.7(2) . . . . ?
B3 B8 B12 B7 36.59(16) . . . . ?
B3 B8 B12 B9 -100.89(16) . . . . ?
B3 B8 B12 B10 -63.6(2) . . . . ?
B3 B8 B12 B11 -1.4(2) . . . . ?
B3 C1 C2 B6 146.04(14) . . . . ?
B3 C1 C2 B7 37.99(15) . . . . ?
B3 C1 C2 B11 107.6(2) . . . . ?
B3 C1 C3 C4 -147.91(17) . . . . ?
B3 C1 C3 C5 33.5(2) . . . . ?
B4 B3 B7 B8 -38.81(16) . . . . ?
B4 B3 B7 B11 62.1(2) . . . . ?
B4 B3 B7 B12 -2.2(3) . . . . ?
B4 B3 B7 C2 95.13(15) . . . . ?
B4 B3 B8 B7 136.93(18) . . . . ?
B4 B3 B8 B9 37.58(17) . . . . ?
B4 B3 B8 B12 100.81(16) . . . . ?
B4 B3 C1 B5 -37.56(14) . . . . ?
B4 B3 C1 B6 -104.72(15) . . . . ?
B4 B3 C1 C2 -136.67(13) . . . . ?
B4 B3 C1 C3 113.81(14) . . . . ?
B4 B3 C2 B6 3.98(18) . . . . ?
B4 B3 C2 B7 -103.10(15) . . . . ?
B4 B3 C2 B11 -66.01(18) . . . . ?
B4 B3 C2 C1 37.17(11) . . . . ?
B4 B5 B6 B10 101.92(15) . . . . ?
B4 B5 B6 B11 64.82(17) . . . . ?
B4 B5 B6 C1 -32.86(12) . . . . ?
B4 B5 B6 C2 4.15(17) . . . . ?
B4 B5 B9 B8 -37.50(16) . . . . ?
B4 B5 B9 B10 -138.81(14) . . . . ?
B4 B5 B9 B12 -101.08(15) . . . . ?
B4 B5 B10 B6 -101.24(15) . . . . ?
B4 B5 B10 B9 37.38(12) . . . . ?
B4 B5 B10 B11 -63.8(2) . . . . ?
B4 B5 B10 B12 0.23(18) . . . . ?
B4 B5 C1 B3 37.63(15) . . . . ?
B4 B5 C1 B6 142.99(15) . . . . ?
B4 B5 C1 C2 103.45(15) . . . . ?
B4 B5 C1 C3 -109.98(17) . . . . ?
B4 B8 B9 B5 37.51(15) . . . . ?
B4 B8 B9 B10 100.60(15) . . . . ?
B4 B8 B9 B12 138.27(18) . . . . ?
B4 B8 B12 B7 100.15(18) . . . . ?
B4 B8 B12 B9 -37.33(15) . . . . ?
B4 B8 B12 B10 -0.1(2) . . . . ?
B4 B8 B12 B11 62.1(2) . . . . ?
B4 B9 B10 B5 -36.91(13) . . . . ?
B4 B9 B10 B6 0.23(19) . . . . ?
B4 B9 B10 B11 63.67(18) . . . . ?
B4 B9 B10 B12 101.15(15) . . . . ?
B4 B9 B12 B7 -1.0(3) . . . . ?
B4 B9 B12 B8 37.40(15) . . . . ?
B4 B9 B12 B10 -100.89(15) . . . . ?
B4 B9 B12 B11 -64.5(2) . . . . ?
B4 C1 C2 B3 -40.17(12) . . . . ?
B4 C1 C2 B6 105.87(14) . . . . ?
B4 C1 C2 B7 -2.18(19) . . . . ?
B4 C1 C2 B11 67.5(2) . . . . ?
B4 C1 C3 C4 -76.9(2) . . . . ?
B4 C1 C3 C5 104.57(16) . . . . ?
B5 B4 B8 B3 101.02(16) . . . . ?
B5 B4 B8 B7 62.59(18) . . . . ?
B5 B4 B8 B9 -37.00(14) . . . . ?
B5 B4 B8 B12 0.2(2) . . . . ?
B5 B4 B9 B8 138.14(17) . . . . ?
B5 B4 B9 B10 36.66(13) . . . . ?
B5 B4 B9 B12 100.73(18) . . . . ?
B5 B4 C1 B3 -140.28(14) . . . . ?
B5 B4 C1 B6 -35.02(13) . . . . ?
B5 B4 C1 C2 -100.40(13) . . . . ?
B5 B4 C1 C3 116.55(15) . . . . ?
B5 B6 B10 B9 -36.96(13) . . . . ?
B5 B6 B10 B11 -138.00(18) . . . . ?
B5 B6 B10 B12 -100.01(18) . . . . ?
B5 B6 B11 B7 -63.61(19) . . . . ?
B5 B6 B11 B10 37.09(15) . . . . ?
B5 B6 B11 B12 -1.1(2) . . . . ?
B5 B6 B11 C2 -95.97(15) . . . . ?
B5 B6 C1 B3 103.57(15) . . . . ?
B5 B6 C1 B4 35.27(13) . . . . ?
B5 B6 C1 C2 135.89(14) . . . . ?
B5 B6 C1 C3 -116.92(14) . . . . ?
B5 B6 C2 B3 -5.16(18) . . . . ?
B5 B6 C2 B7 65.3(2) . . . . ?
B5 B6 C2 B11 101.77(17) . . . . ?
B5 B6 C2 C1 -37.98(11) . . . . ?
B5 B9 B10 B6 37.14(13) . . . . ?
B5 B9 B10 B11 100.57(15) . . . . ?
B5 B9 B10 B12 138.05(13) . . . . ?
B5 B9 B12 B7 62.6(2) . . . . ?
B5 B9 B12 B8 101.00(15) . . . . ?
B5 B9 B12 B10 -37.29(12) . . . . ?
B5 B9 B12 B11 -0.9(2) . . . . ?
B5 B10 B11 B6 -37.61(16) . . . . ?
B5 B10 B11 B7 63.6(2) . . . . ?
B5 B10 B11 B12 100.26(18) . . . . ?
B5 B10 B11 C2 2.9(3) . . . . ?
B5 B10 B12 B7 -64.2(2) . . . . ?
B5 B10 B12 B8 -0.1(2) . . . . ?
B5 B10 B12 B9 37.25(13) . . . . ?
B5 B10 B12 B11 -101.23(16) . . . . ?
B5 C1 C2 B3 -106.10(13) . . . . ?
B5 C1 C2 B6 39.95(13) . . . . ?
B5 C1 C2 B7 -68.11(18) . . . . ?
B5 C1 C2 B11 1.5(2) . . . . ?
B5 C1 C3 C4 -0.9(2) . . . . ?
B5 C1 C3 C5 -179.48(13) . . . . ?
B6 B5 B9 B4 101.39(14) . . . . ?
B6 B5 B9 B8 63.89(19) . . . . ?
B6 B5 B9 B10 -37.42(13) . . . . ?
B6 B5 B9 B12 0.31(18) . . . . ?
B6 B5 B10 B9 138.62(15) . . . . ?
B6 B5 B10 B11 37.49(18) . . . . ?
B6 B5 B10 B12 101.47(16) . . . . ?
B6 B5 C1 B3 -105.36(16) . . . . ?
B6 B5 C1 B4 -142.99(15) . . . . ?
B6 B5 C1 C2 -39.54(14) . . . . ?
B6 B5 C1 C3 107.03(18) . . . . ?
B6 B10 B11 B7 101.26(16) . . . . ?
B6 B10 B11 B12 137.87(18) . . . . ?
B6 B10 B11 C2 40.53(17) . . . . ?
B6 B10 B12 B7 -0.6(3) . . . . ?
B6 B10 B12 B8 63.5(2) . . . . ?
B6 B10 B12 B9 100.80(15) . . . . ?
B6 B10 B12 B11 -37.68(15) . . . . ?
B6 B11 B12 B7 -100.43(18) . . . . ?
B6 B11 B12 B8 -62.2(2) . . . . ?
B6 B11 B12 B9 1.2(2) . . . . ?
B6 B11 B12 B10 38.11(15) . . . . ?
B6 B11 C2 B3 106.41(17) . . . . ?
B6 B11 C2 B7 143.19(18) . . . . ?
B6 B11 C2 C1 38.42(17) . . . . ?
B6 C1 C2 B3 -146.04(14) . . . . ?
B6 C1 C2 B7 -108.05(17) . . . . ?
B6 C1 C2 B11 -38.40(19) . . . . ?
B6 C1 C3 C4 73.0(2) . . . . ?
B6 C1 C3 C5 -105.56(16) . . . . ?
B7 B3 B4 B5 -61.0(2) . . . . ?
B7 B3 B4 B8 38.86(19) . . . . ?
B7 B3 B4 B9 1.6(2) . . . . ?
B7 B3 B4 C1 -96.40(19) . . . . ?
B7 B3 B8 B4 -136.93(18) . . . . ?
B7 B3 B8 B9 -99.3(2) . . . . ?
B7 B3 B8 B12 -36.12(16) . . . . ?
B7 B3 C1 B4 102.78(16) . . . . ?
B7 B3 C1 B5 65.21(19) . . . . ?
B7 B3 C1 B6 -1.9(2) . . . . ?
B7 B3 C1 C2 -33.90(14) . . . . ?
B7 B3 C1 C3 -143.42(15) . . . . ?
B7 B3 C2 B6 107.08(16) . . . . ?
B7 B3 C2 B11 37.08(16) . . . . ?
B7 B3 C2 C1 140.26(14) . . . . ?
B7 B8 B9 B4 -101.00(16) . . . . ?
B7 B8 B9 B5 -63.49(19) . . . . ?
B7 B8 B9 B10 -0.40(19) . . . . ?
B7 B8 B9 B12 37.28(16) . . . . ?
B7 B8 B12 B9 -137.48(17) . . . . ?
B7 B8 B12 B10 -100.22(19) . . . . ?
B7 B8 B12 B11 -38.03(16) . . . . ?
B7 B11 B12 B8 38.24(16) . . . . ?
B7 B11 B12 B9 101.67(18) . . . . ?
B7 B11 B12 B10 138.53(17) . . . . ?
B7 B11 C2 B3 -36.78(17) . . . . ?
B7 B11 C2 B6 -143.19(18) . . . . ?
B7 B11 C2 C1 -104.8(2) . . . . ?
B8 B3 B4 B5 -99.87(17) . . . . ?
B8 B3 B4 B9 -37.24(16) . . . . ?
B8 B3 B4 C1 -135.26(17) . . . . ?
B8 B3 B7 B11 100.90(17) . . . . ?
B8 B3 B7 B12 36.58(19) . . . . ?
B8 B3 B7 C2 133.94(15) . . . . ?
B8 B3 C1 B4 39.61(17) . . . . ?
B8 B3 C1 B5 2.0(2) . . . . ?
B8 B3 C1 B6 -65.1(2) . . . . ?
B8 B3 C1 C2 -97.07(19) . . . . ?
B8 B3 C1 C3 153.41(17) . . . . ?
B8 B3 C2 B6 66.67(18) . . . . ?
B8 B3 C2 B7 -40.41(14) . . . . ?
B8 B3 C2 B11 -3.3(2) . . . . ?
B8 B3 C2 C1 99.86(14) . . . . ?
B8 B4 B5 B6 -64.51(17) . . . . ?
B8 B4 B5 B9 37.19(14) . . . . ?
B8 B4 B5 B10 -0.27(18) . . . . ?
B8 B4 B5 C1 -97.77(15) . . . . ?
B8 B4 B9 B5 -138.14(17) . . . . ?
B8 B4 B9 B10 -101.47(18) . . . . ?
B8 B4 B9 B12 -37.41(18) . . . . ?
B8 B4 C1 B3 -38.83(14) . . . . ?
B8 B4 C1 B5 101.45(14) . . . . ?
B8 B4 C1 B6 66.43(17) . . . . ?
B8 B4 C1 C2 1.04(17) . . . . ?
B8 B4 C1 C3 -142.01(14) . . . . ?
B8 B7 B11 B6 63.4(2) . . . . ?
B8 B7 B11 B10 -0.6(2) . . . . ?
B8 B7 B11 B12 -37.98(15) . . . . ?
B8 B7 B11 C2 96.23(16) . . . . ?
B8 B7 B12 B9 38.09(17) . . . . ?
B8 B7 B12 B10 101.35(19) . . . . ?
B8 B7 B12 B11 137.72(16) . . . . ?
B8 B7 C2 B3 39.71(15) . . . . ?
B8 B7 C2 B6 -66.8(2) . . . . ?
B8 B7 C2 B11 -102.88(17) . . . . ?
B8 B7 C2 C1 2.3(2) . . . . ?
B8 B9 B10 B5 -100.57(14) . . . . ?
B8 B9 B10 B6 -63.43(18) . . . . ?
B8 B9 B10 B11 0.00(19) . . . . ?
B8 B9 B10 B12 37.48(13) . . . . ?
B8 B9 B12 B7 -38.38(19) . . . . ?
B8 B9 B12 B10 -138.29(15) . . . . ?
B8 B9 B12 B11 -101.94(17) . . . . ?
B9 B4 B5 B6 -101.70(15) . . . . ?
B9 B4 B5 B10 -37.46(13) . . . . ?
B9 B4 B5 C1 -134.96(14) . . . . ?
B9 B4 B8 B3 138.02(19) . . . . ?
B9 B4 B8 B7 99.59(19) . . . . ?
B9 B4 B8 B12 37.21(15) . . . . ?
B9 B4 C1 B3 -101.10(16) . . . . ?
B9 B4 C1 B5 39.18(12) . . . . ?
B9 B4 C1 B6 4.17(18) . . . . ?
B9 B4 C1 C2 -61.22(16) . . . . ?
B9 B4 C1 C3 155.73(13) . . . . ?
B9 B5 B6 B10 37.57(14) . . . . ?
B9 B5 B6 B11 0.46(18) . . . . ?
B9 B5 B6 C1 -97.22(13) . . . . ?
B9 B5 B6 C2 -60.21(15) . . . . ?
B9 B5 B10 B6 -138.62(15) . . . . ?
B9 B5 B10 B11 -101.13(19) . . . . ?
B9 B5 B10 B12 -37.15(14) . . . . ?
B9 B5 C1 B3 -2.10(19) . . . . ?
B9 B5 C1 B4 -39.73(13) . . . . ?
B9 B5 C1 B6 103.26(15) . . . . ?
B9 B5 C1 C2 63.73(17) . . . . ?
B9 B5 C1 C3 -149.70(15) . . . . ?
B9 B8 B12 B7 137.48(17) . . . . ?
B9 B8 B12 B10 37.26(14) . . . . ?
B9 B8 B12 B11 99.45(17) . . . . ?
B9 B10 B11 B6 -100.86(16) . . . . ?
B9 B10 B11 B7 0.4(2) . . . . ?
B9 B10 B11 B12 37.01(15) . . . . ?
B9 B10 B11 C2 -60.3(2) . . . . ?
B9 B10 B12 B7 -101.4(2) . . . . ?
B9 B10 B12 B8 -37.34(15) . . . . ?
B9 B10 B12 B11 -138.48(15) . . . . ?
B10 B5 B6 B11 -37.11(15) . . . . ?
B10 B5 B6 C1 -134.78(15) . . . . ?
B10 B5 B6 C2 -97.78(16) . . . . ?
B10 B5 B9 B4 138.81(14) . . . . ?
B10 B5 B9 B8 101.31(18) . . . . ?
B10 B5 B9 B12 37.73(14) . . . . ?
B10 B5 C1 B3 -65.42(18) . . . . ?
B10 B5 C1 B4 -103.05(15) . . . . ?
B10 B5 C1 B6 39.94(14) . . . . ?
B10 B5 C1 C2 0.40(18) . . . . ?
B10 B5 C1 C3 146.97(16) . . . . ?
B10 B6 B11 B7 -100.7(2) . . . . ?
B10 B6 B11 B12 -38.14(15) . . . . ?
B10 B6 B11 C2 -133.06(19) . . . . ?
B10 B6 C1 B3 64.28(17) . . . . ?
B10 B6 C1 B4 -4.03(19) . . . . ?
B10 B6 C1 B5 -39.29(12) . . . . ?
B10 B6 C1 C2 96.60(16) . . . . ?
B10 B6 C1 C3 -156.22(14) . . . . ?
B10 B6 C2 B3 -66.56(17) . . . . ?
B10 B6 C2 B7 3.9(2) . . . . ?
B10 B6 C2 B11 40.37(16) . . . . ?
B10 B6 C2 C1 -99.38(14) . . . . ?
B10 B9 B12 B7 99.9(2) . . . . ?
B10 B9 B12 B8 138.29(15) . . . . ?
B10 B9 B12 B11 36.35(15) . . . . ?
B10 B11 B12 B7 -138.53(17) . . . . ?
B10 B11 B12 B8 -100.30(17) . . . . ?
B10 B11 B12 B9 -36.86(14) . . . . ?
B10 B11 C2 B3 65.2(2) . . . . ?
B10 B11 C2 B6 -41.22(17) . . . . ?
B10 B11 C2 B7 102.0(2) . . . . ?
B10 B11 C2 C1 -2.8(3) . . . . ?
B11 B6 B10 B5 138.00(18) . . . . ?
B11 B6 B10 B9 101.05(19) . . . . ?
B11 B6 B10 B12 37.99(19) . . . . ?
B11 B6 C1 B3 2.40(18) . . . . ?
B11 B6 C1 B4 -65.90(17) . . . . ?
B11 B6 C1 B5 -101.17(15) . . . . ?
B11 B6 C1 C2 34.72(14) . . . . ?
B11 B6 C1 C3 141.91(15) . . . . ?
B11 B6 C2 B3 -106.93(19) . . . . ?
B11 B6 C2 B7 -36.5(2) . . . . ?
B11 B6 C2 C1 -139.75(18) . . . . ?
B11 B7 B8 B3 -100.96(17) . . . . ?
B11 B7 B8 B4 -62.55(19) . . . . ?
B11 B7 B8 B9 0.6(2) . . . . ?
B11 B7 B8 B12 38.23(15) . . . . ?
B11 B7 B12 B8 -137.72(16) . . . . ?
B11 B7 B12 B9 -99.62(19) . . . . ?
B11 B7 B12 B10 -36.37(17) . . . . ?
B11 B7 C2 B3 142.59(15) . . . . ?
B11 B7 C2 B6 36.05(18) . . . . ?
B11 B7 C2 C1 105.17(16) . . . . ?
B11 B10 B12 B7 37.04(19) . . . . ?
B11 B10 B12 B8 101.13(17) . . . . ?
B11 B10 B12 B9 138.48(15) . . . . ?
B12 B7 B8 B3 -139.20(17) . . . . ?
B12 B7 B8 B4 -100.79(16) . . . . ?
B12 B7 B8 B9 -37.59(14) . . . . ?
B12 B7 B11 B6 101.41(17) . . . . ?
B12 B7 B11 B10 37.33(15) . . . . ?
B12 B7 B11 C2 134.21(17) . . . . ?
B12 B7 C2 B3 102.2(2) . . . . ?
B12 B7 C2 B6 -4.3(3) . . . . ?
B12 B7 C2 B11 -40.37(19) . . . . ?
B12 B7 C2 C1 64.8(2) . . . . ?
B12 B8 B9 B4 -138.27(18) . . . . ?
B12 B8 B9 B5 -100.77(17) . . . . ?
B12 B8 B9 B10 -37.67(15) . . . . ?
B12 B9 B10 B5 -138.05(13) . . . . ?
B12 B9 B10 B6 -100.92(16) . . . . ?
B12 B9 B10 B11 -37.48(14) . . . . ?
B12 B10 B11 B6 -137.87(18) . . . . ?
B12 B10 B11 B7 -36.61(16) . . . . ?
B12 B10 B11 C2 -97.3(2) . . . . ?
B12 B11 C2 B3 2.4(2) . . . . ?
B12 B11 C2 B6 -104.00(16) . . . . ?
B12 B11 C2 B7 39.20(16) . . . . ?
B12 B11 C2 C1 -65.6(2) . . . . ?
C1 B3 B4 B5 35.39(12) . . . . ?
C1 B3 B4 B8 135.26(17) . . . . ?
C1 B3 B4 B9 98.02(14) . . . . ?
C1 B3 B7 B8 -100.23(16) . . . . ?
C1 B3 B7 B11 0.7(2) . . . . ?
C1 B3 B7 B12 -63.6(2) . . . . ?
C1 B3 B7 C2 33.71(12) . . . . ?
C1 B3 B8 B4 -38.72(15) . . . . ?
C1 B3 B8 B7 98.21(19) . . . . ?
C1 B3 B8 B9 -1.1(3) . . . . ?
C1 B3 B8 B12 62.1(2) . . . . ?
C1 B3 C2 B6 -33.19(13) . . . . ?
C1 B3 C2 B7 -140.26(14) . . . . ?
C1 B3 C2 B11 -103.18(16) . . . . ?
C1 B4 B5 B6 33.26(12) . . . . ?
C1 B4 B5 B9 134.96(14) . . . . ?
C1 B4 B5 B10 97.50(13) . . . . ?
C1 B4 B8 B3 38.78(15) . . . . ?
C1 B4 B8 B7 0.35(19) . . . . ?
C1 B4 B8 B9 -99.24(15) . . . . ?
C1 B4 B8 B12 -62.03(18) . . . . ?
C1 B4 B9 B5 -39.24(11) . . . . ?
C1 B4 B9 B8 98.89(17) . . . . ?
C1 B4 B9 B10 -2.58(18) . . . . ?
C1 B4 B9 B12 61.49(19) . . . . ?
C1 B5 B6 B10 134.78(15) . . . . ?
C1 B5 B6 B11 97.67(16) . . . . ?
C1 B5 B6 C2 37.01(11) . . . . ?
C1 B5 B9 B4 38.79(12) . . . . ?
C1 B5 B9 B8 1.3(2) . . . . ?
C1 B5 B9 B10 -100.02(13) . . . . ?
C1 B5 B9 B12 -62.29(17) . . . . ?
C1 B5 B10 B6 -39.57(13) . . . . ?
C1 B5 B10 B9 99.05(13) . . . . ?
C1 B5 B10 B11 -2.1(2) . . . . ?
C1 B5 B10 B12 61.90(17) . . . . ?
C1 B6 B10 B5 39.13(12) . . . . ?
C1 B6 B10 B9 2.17(18) . . . . ?
C1 B6 B10 B11 -98.87(18) . . . . ?
C1 B6 B10 B12 -60.88(19) . . . . ?
C1 B6 B11 B7 -1.8(2) . . . . ?
C1 B6 B11 B10 98.87(15) . . . . ?
C1 B6 B11 B12 60.73(19) . . . . ?
C1 B6 B11 C2 -34.19(14) . . . . ?
C1 B6 C2 B3 32.82(13) . . . . ?
C1 B6 C2 B7 103.3(2) . . . . ?
C1 B6 C2 B11 139.75(18) . . . . ?
C1 C3 C4 C11 -6.8(3) . . . . ?
C1 C3 C5 O1 31.1(2) . . . . ?
C1 C3 C5 O2 -151.57(14) . . . . ?
C2 B3 B4 B5 -1.03(17) . . . . ?
C2 B3 B4 B8 98.85(17) . . . . ?
C2 B3 B4 B9 61.60(16) . . . . ?
C2 B3 B4 C1 -36.42(11) . . . . ?
C2 B3 B7 B8 -133.94(15) . . . . ?
C2 B3 B7 B11 -33.04(16) . . . . ?
C2 B3 B7 B12 -97.4(2) . . . . ?
C2 B3 B8 B4 -98.08(15) . . . . ?
C2 B3 B8 B7 38.85(15) . . . . ?
C2 B3 B8 B9 -60.5(2) . . . . ?
C2 B3 B8 B12 2.73(19) . . . . ?
C2 B3 C1 B4 136.67(13) . . . . ?
C2 B3 C1 B5 99.11(14) . . . . ?
C2 B3 C1 B6 31.96(13) . . . . ?
C2 B3 C1 C3 -109.52(14) . . . . ?
C2 B6 B10 B5 98.23(14) . . . . ?
C2 B6 B10 B9 61.27(17) . . . . ?
C2 B6 B10 B11 -39.77(16) . . . . ?
C2 B6 B10 B12 -1.8(2) . . . . ?
C2 B6 B11 B7 32.36(16) . . . . ?
C2 B6 B11 B10 133.06(19) . . . . ?
C2 B6 B11 B12 94.9(2) . . . . ?
C2 B6 C1 B3 -32.32(14) . . . . ?
C2 B6 C1 B4 -100.62(15) . . . . ?
C2 B6 C1 B5 -135.89(14) . . . . ?
C2 B6 C1 C3 107.18(15) . . . . ?
C2 B7 B8 B3 -39.96(14) . . . . ?
C2 B7 B8 B4 -1.5(2) . . . . ?
C2 B7 B8 B9 61.64(19) . . . . ?
C2 B7 B8 B12 99.24(19) . . . . ?
C2 B7 B11 B6 -32.81(15) . . . . ?
C2 B7 B11 B10 -96.88(16) . . . . ?
C2 B7 B11 B12 -134.21(17) . . . . ?
C2 B7 B12 B8 -98.53(19) . . . . ?
C2 B7 B12 B9 -60.4(3) . . . . ?
C2 B7 B12 B10 2.8(3) . . . . ?
C2 B7 B12 B11 39.18(18) . . . . ?
C2 B11 B12 B7 -38.73(15) . . . . ?
C2 B11 B12 B8 -0.5(2) . . . . ?
C2 B11 B12 B9 62.94(19) . . . . ?
C2 B11 B12 B10 99.81(16) . . . . ?
C2 C1 C3 C4 142.81(17) . . . . ?
C2 C1 C3 C5 -35.8(2) . . . . ?
C3 C1 C2 B3 104.33(15) . . . . ?
C3 C1 C2 B6 -109.62(16) . . . . ?
C3 C1 C2 B7 142.32(16) . . . . ?
C3 C1 C2 B11 -148.02(18) . . . . ?
C3 C4 C11 C12 98.6(2) . . . . ?
C3 C4 C11 C20 -80.1(2) . . . . ?
C4 C3 C5 O1 -147.64(18) . . . . ?
C4 C3 C5 O2 29.7(2) . . . . ?
C4 C11 C12 C13 -173.71(14) . . . . ?
C4 C11 C20 C19 174.18(13) . . . . ?
C5 O2 C6 C7 78.68(18) . . . . ?
C5 C3 C4 C11 171.77(14) . . . . ?
C6 O2 C5 O1 4.2(2) . . . . ?
C6 O2 C5 C3 -173.27(13) . . . . ?
C10 O3 C16 C15 -2.2(2) . . . . ?
C10 O3 C16 C17 177.80(13) . . . . ?
C11 C12 C13 C14 -1.4(2) . . . . ?
C12 C11 C20 C19 -4.5(2) . . . . ?
C12 C13 C14 C15 176.63(14) . . . . ?
C12 C13 C14 C19 -2.5(2) . . . . ?
C13 C14 C15 C16 -179.51(14) . . . . ?
C13 C14 C19 C18 -179.60(13) . . . . ?
C13 C14 C19 C20 2.9(2) . . . . ?
C14 C15 C16 O3 179.63(14) . . . . ?
C14 C15 C16 C17 -0.4(2) . . . . ?
C14 C19 C20 C11 0.6(2) . . . . ?
C15 C14 C19 C18 1.2(2) . . . . ?
C15 C14 C19 C20 -176.21(13) . . . . ?
C15 C16 C17 C18 0.2(2) . . . . ?
C16 C17 C18 C19 0.6(2) . . . . ?
C17 C18 C19 C14 -1.4(2) . . . . ?
C17 C18 C19 C20 176.02(14) . . . . ?
C18 C19 C20 C11 -176.82(14) . . . . ?
C19 C14 C15 C16 -0.4(2) . . . . ?
C20 C11 C12 C13 5.0(2) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2015-07-21
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cpd3m_zheng8cult
_database_code_depnum_ccdc_archive 'CCDC 1432252'
_audit_update_record             
;
2015-10-20 deposited with the CCDC.
2016-08-02 downloaded from the CCDC.
;
_audit_creation_date             2015-09-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C11 H20 B10 O3'
_chemical_formula_sum            'C11 H20 B10 O3'
_chemical_formula_weight         308.37
_chemical_melting_point          ?
_chemical_oxdiff_formula         'B10 C11 H15 O1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   22.1533(3)
_cell_length_b                   6.78019(7)
_cell_length_c                   23.3341(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.0500(11)
_cell_angle_gamma                90.00
_cell_volume                     3451.09(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9679
_cell_measurement_temperature    99.96(10)
_cell_measurement_theta_max      75.2480
_cell_measurement_theta_min      5.0710
_exptl_absorpt_coefficient_mu    0.540
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89017
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            19628
_diffrn_reflns_theta_full        75.46
_diffrn_reflns_theta_max         75.46
_diffrn_reflns_theta_min         5.08
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.96(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3587
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -71.00   38.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8203   77.0000  -30.0000 109

#__ type_ start__ end____ width___ exp.time_
  2 omega  -69.00   38.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8203   77.0000 -150.0000 107

#__ type_ start__ end____ width___ exp.time_
  3 omega   23.00   92.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       40.8203 -125.0000   60.0000 69

#__ type_ start__ end____ width___ exp.time_
  4 omega   96.00  122.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703 -125.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
  5 omega   53.00  144.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -77.0000    0.0000 91

#__ type_ start__ end____ width___ exp.time_
  6 omega   54.00  168.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   15.0000  120.0000 114

#__ type_ start__ end____ width___ exp.time_
  7 omega  121.00  178.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   61.0000    0.0000 57

#__ type_ start__ end____ width___ exp.time_
  8 omega   81.00  178.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   61.0000  150.0000 97

#__ type_ start__ end____ width___ exp.time_
  9 omega   37.00   64.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703 -125.0000  -30.0000 27

#__ type_ start__ end____ width___ exp.time_
 10 omega   37.00  121.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703 -125.0000 -120.0000 84

#__ type_ start__ end____ width___ exp.time_
 11 omega   33.00   66.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -30.0000  -90.0000 33

#__ type_ start__ end____ width___ exp.time_
 12 omega   32.00  130.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -77.0000 -120.0000 98

#__ type_ start__ end____ width___ exp.time_
 13 omega -115.00  -29.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8203  -57.0000   90.0000 86
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0537013000
_diffrn_orient_matrix_UB_12      0.0567672000
_diffrn_orient_matrix_UB_13      -0.0484944000
_diffrn_orient_matrix_UB_21      -0.0443687000
_diffrn_orient_matrix_UB_22      -0.1180493000
_diffrn_orient_matrix_UB_23      0.0309518000
_diffrn_orient_matrix_UB_31      -0.0117821000
_diffrn_orient_matrix_UB_32      0.1853346000
_diffrn_orient_matrix_UB_33      0.0345309000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           0.80
_diffrn_source_power             0.040
_diffrn_source_target            Cu
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_source_voltage           50
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                6104
_reflns_number_total             6963
_reflns_odcompleteness_completeness 99.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.580
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         6963
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0470
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0720P)²+1.4010P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1247
_refine_ls_wR_factor_ref         0.1317
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C7A-C6A
 1.52 with sigma of 0.01
 C7A-C6A \\sim C7B-C6B
 with sigma of 0.02
 O2A-C6A \\sim O2A-C6B
 with sigma of 0.02
3. Others
 Fixed Sof: C6A(0.45) H6AA(0.45) H6AB(0.45) C6B(0.55) H6BA(0.55) H6BB(0.55)
 C7A(0.45) H7AA(0.45) H7AB(0.45) H7AC(0.45) C7B(0.55) H7BA(0.55) H7BB(0.55)
 H7BC(0.55)
4.a Secondary CH2 refined with riding coordinates:
 C6(H6B,H6C), C6A(H6AA,H6AB), C6B(H6BA,H6BB)
4.b Aromatic/amide H refined with riding coordinates:
 C4(H4B), C12(H12C), C13(H13), C14(H14), C5A(H5AA), C12A(H12B), C13A(H13A),
 C14A(H14A)
4.c Idealised Me refined as rotating group:
 C7(H7B,H7C,H7D), C7A(H7AA,H7AB,H7AC), C7B(H7BA,H7BB,H7BC)
4.d Boron cage BH refined with riding coordinates:
 B3(H3), B4(H4), B5(H5), B6(H6), B7(H7), B8(H8), B9(H9), B10(H10), B11(H11),
 B12(H12), C2(H2), B3A(H3A), B4A(H4A), B5A(H5A), B6A(H6A), B7A(H7A), B8A(H8A),
 B9A(H9A), B10A(H10A), B11A(H11A), B12A(H12A), C2A(H2A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
O1 O 0.23451(4) 0.10847(16) 0.53951(4) 0.0316(2) Uani 1 d . . .
O2 O 0.24161(4) -0.13582(13) 0.60532(4) 0.0228(2) Uani 1 d . . .
O3 O 0.17378(4) 0.13440(15) 0.65651(4) 0.0287(2) Uani 1 d . . .
B3 B 0.37702(7) 0.4526(2) 0.61699(6) 0.0215(3) Uani 1 d . . .
H3 H 0.3479 0.5712 0.6293 0.026 Uiso 1 calc . . R
B4 B 0.41852(6) 0.2873(2) 0.66897(6) 0.0217(3) Uani 1 d . . .
H4 H 0.4167 0.2996 0.7156 0.026 Uiso 1 calc . . R
B5 B 0.42259(7) 0.0527(2) 0.63511(6) 0.0224(3) Uani 1 d . . .
H5 H 0.4234 -0.0856 0.6599 0.027 Uiso 1 calc . . R
B6 B 0.38336(7) 0.0710(2) 0.56239(6) 0.0220(3) Uani 1 d . . .
H6 H 0.3581 -0.0543 0.5398 0.026 Uiso 1 calc . . R
B7 B 0.41844(7) 0.4803(2) 0.55908(7) 0.0244(3) Uani 1 d . . .
H7 H 0.4165 0.6182 0.5340 0.029 Uiso 1 calc . . R
B8 B 0.45767(7) 0.4626(2) 0.63208(7) 0.0242(3) Uani 1 d . . .
H8 H 0.4819 0.5892 0.6549 0.029 Uiso 1 calc . . R
B9 B 0.48624(7) 0.2158(2) 0.64309(7) 0.0242(3) Uani 1 d . . .
H9 H 0.5292 0.1832 0.6731 0.029 Uiso 1 calc . . R
B10 B 0.46421(7) 0.0814(2) 0.57683(7) 0.0243(3) Uani 1 d . . .
H10 H 0.4926 -0.0379 0.5637 0.029 Uiso 1 calc . . R
B11 B 0.42190(7) 0.2459(2) 0.52513(7) 0.0241(3) Uani 1 d . . .
H11 H 0.4219 0.2333 0.4781 0.029 Uiso 1 calc . . R
B12 B 0.48612(7) 0.3352(2) 0.57494(7) 0.0242(3) Uani 1 d . . .
H12 H 0.5289 0.3796 0.5606 0.029 Uiso 1 calc . . R
C1 C 0.35953(5) 0.20253(18) 0.61795(5) 0.0187(2) Uani 1 d . . .
C2 C 0.36052(6) 0.31359(19) 0.55499(5) 0.0210(3) Uani 1 d . . .
H2 H 0.3173 0.3457 0.5254 0.025 Uiso 1 calc . . R
C3 C 0.29815(5) 0.15160(18) 0.63263(5) 0.0192(2) Uani 1 d . . .
C4 C 0.28156(6) 0.21052(18) 0.68253(6) 0.0217(3) Uani 1 d . . .
H4B H 0.3118 0.2703 0.7096 0.026 Uiso 1 calc . . R
C5 C 0.25445(5) 0.04172(19) 0.58694(5) 0.0207(3) Uani 1 d . . .
C6 C 0.19290(7) -0.2421(2) 0.56734(6) 0.0318(3) Uani 1 d . . .
H6B H 0.2075 -0.2888 0.5329 0.038 Uiso 1 calc . . R
H6C H 0.1581 -0.1559 0.5552 0.038 Uiso 1 calc . . R
C7 C 0.17482(8) -0.4109(2) 0.60089(9) 0.0489(5) Uani 1 d . . .
H7B H 0.1416 -0.4806 0.5776 0.073 Uiso 1 calc . . GR
H7C H 0.1621 -0.3632 0.6356 0.073 Uiso 1 calc . . GR
H7D H 0.2091 -0.4982 0.6112 0.073 Uiso 1 calc . . GR
C11 C 0.22209(6) 0.19118(18) 0.69856(6) 0.0223(3) Uani 1 d . . .
C12 C 0.20141(7) 0.2313(2) 0.74893(6) 0.0269(3) Uani 1 d . . .
H12C H 0.2248 0.2730 0.7839 0.032 Uiso 1 calc . . R
C13 C 0.13722(7) 0.1969(2) 0.73773(7) 0.0319(3) Uani 1 d . . .
H13 H 0.1104 0.2110 0.7640 0.038 Uiso 1 calc . . R
C14 C 0.12266(7) 0.1400(2) 0.68185(7) 0.0339(3) Uani 1 d . . .
H14 H 0.0833 0.1089 0.6630 0.041 Uiso 1 calc . . R
O1A O 0.25259(5) 0.46634(17) 0.45828(4) 0.0330(2) Uani 1 d . . .
O2A O 0.24841(5) 0.68184(16) 0.38496(4) 0.0345(3) Uani 1 d . . D
O3A O 0.32548(5) 0.38234(19) 0.35287(5) 0.0416(3) Uani 1 d A . .
B3A B 0.10532(7) 0.4724(2) 0.42600(7) 0.0277(3) Uani 1 d . . .
H3A H 0.1292 0.5987 0.4494 0.033 Uiso 1 calc . . R
B4A B 0.07203(7) 0.4861(2) 0.35148(7) 0.0278(3) Uani 1 d . . .
H4A H 0.0738 0.6224 0.3262 0.033 Uiso 1 calc . . R
B5A B 0.07835(7) 0.2496(2) 0.32003(7) 0.0274(3) Uani 1 d . . .
H5A H 0.0841 0.2341 0.2744 0.033 Uiso 1 calc . . R
B6A B 0.11540(7) 0.0871(2) 0.37495(7) 0.0273(3) Uani 1 d . . .
H6A H 0.1456 -0.0332 0.3657 0.033 Uiso 1 calc . . R
B7A B 0.06249(8) 0.3010(3) 0.46046(8) 0.0337(4) Uani 1 d . . .
H7A H 0.0583 0.3167 0.5065 0.040 Uiso 1 calc . . R
B8A B 0.02481(7) 0.4637(3) 0.40543(8) 0.0317(4) Uani 1 d . . .
H8A H -0.0047 0.5852 0.4153 0.038 Uiso 1 calc . . R
B9A B 0.00791(7) 0.3243(3) 0.33977(8) 0.0318(4) Uani 1 d . . .
H9A H -0.0329 0.3555 0.3069 0.038 Uiso 1 calc . . R
B10A B 0.03534(7) 0.0783(3) 0.35398(8) 0.0325(4) Uani 1 d . . .
H10A H 0.0126 -0.0493 0.3303 0.039 Uiso 1 calc . . R
B11A B 0.06848(8) 0.0642(3) 0.42885(8) 0.0347(4) Uani 1 d . . .
H11A H 0.0679 -0.0719 0.4544 0.042 Uiso 1 calc . . R
B12A B 0.00192(7) 0.2111(3) 0.40719(8) 0.0336(4) Uani 1 d . . .
H12A H -0.0427 0.1695 0.4182 0.040 Uiso 1 calc . . R
C1A C 0.13397(6) 0.33575(19) 0.37426(5) 0.0215(3) Uani 1 d A . .
C2A C 0.12709(6) 0.2299(2) 0.43644(6) 0.0270(3) Uani 1 d . . .
H2A H 0.1681 0.1989 0.4691 0.032 Uiso 1 calc . . R
C3A C 0.19724(6) 0.38271(19) 0.36399(6) 0.0222(3) Uani 1 d . . .
C4A C 0.23632(6) 0.5117(2) 0.40831(5) 0.0234(3) Uani 1 d A . .
C5A C 0.21908(6) 0.3079(2) 0.31851(6) 0.0254(3) Uani 1 d A . .
H5AA H 0.1916 0.2373 0.2914 0.030 Uiso 1 calc . . R
C6A C 0.28128(17) 0.8421(5) 0.42055(14) 0.0283(7) Uiso 0.45 d A 1 D
H6AA H 0.2591 0.9655 0.4134 0.034 Uiso 0.45 calc A 1 R
H6AB H 0.2860 0.8109 0.4617 0.034 Uiso 0.45 calc A 1 R
C6B C 0.29968(15) 0.7905(5) 0.42155(12) 0.0304(6) Uiso 0.55 d A 2 D
H6BA H 0.3261 0.6990 0.4462 0.036 Uiso 0.55 calc A 2 R
H6BB H 0.2836 0.8850 0.4462 0.036 Uiso 0.55 calc A 2 R
C7A C 0.3413(2) 0.8564(8) 0.4025(2) 0.0552(12) Uiso 0.45 d A 1 D
H7AA H 0.3358 0.8666 0.3609 0.083 Uiso 0.45 calc A 1 GR
H7AB H 0.3650 0.7408 0.4150 0.083 Uiso 0.45 calc A 1 GR
H7AC H 0.3625 0.9712 0.4198 0.083 Uiso 0.45 calc A 1 GR
C7B C 0.33523(14) 0.8950(5) 0.38175(15) 0.0342(6) Uiso 0.55 d A 2 D
H7BA H 0.3076 0.9678 0.3532 0.051 Uiso 0.55 calc A 2 GR
H7BB H 0.3570 0.8001 0.3626 0.051 Uiso 0.55 calc A 2 GR
H7BC H 0.3639 0.9840 0.4039 0.051 Uiso 0.55 calc A 2 GR
C11A C 0.28076(6) 0.3260(2) 0.30747(6) 0.0289(3) Uani 1 d . . .
C12A C 0.30649(7) 0.2867(2) 0.25985(7) 0.0332(3) Uani 1 d A . .
H12B H 0.2863 0.2443 0.2237 0.040 Uiso 1 calc . . R
C13A C 0.37036(8) 0.3234(3) 0.27632(8) 0.0408(4) Uani 1 d . . .
H13A H 0.4000 0.3112 0.2528 0.049 Uiso 1 calc A . R
C14A C 0.37948(7) 0.3789(3) 0.33230(8) 0.0478(5) Uani 1 d A . .
H14A H 0.4175 0.4106 0.3542 0.057 Uiso 1 calc . . R


_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
O1 C5 1.2060(16) . ?
O2 C5 1.3253(16) . ?
O2 C6 1.4615(15) . ?
O3 C11 1.3747(16) . ?
O3 C14 1.3664(17) . ?
B3 B4 1.784(2) . ?
B3 B7 1.771(2) . ?
B3 B8 1.761(2) . ?
B3 C1 1.7400(18) . ?
B3 C2 1.7117(19) . ?
B4 B5 1.785(2) . ?
B4 B8 1.779(2) . ?
B4 B9 1.779(2) . ?
B4 C1 1.7065(18) . ?
B5 B6 1.771(2) . ?
B5 B9 1.776(2) . ?
B5 B10 1.782(2) . ?
B5 C1 1.7172(18) . ?
B6 B10 1.765(2) . ?
B6 B11 1.775(2) . ?
B6 C1 1.7301(19) . ?
B6 C2 1.7204(19) . ?
B7 B8 1.776(2) . ?
B7 B11 1.783(2) . ?
B7 B12 1.778(2) . ?
B7 C2 1.7001(19) . ?
B8 B9 1.791(2) . ?
B8 B12 1.793(2) . ?
B9 B10 1.788(2) . ?
B9 B12 1.784(2) . ?
B10 B11 1.784(2) . ?
B10 B12 1.791(2) . ?
B11 B12 1.779(2) . ?
B11 C2 1.6956(19) . ?
C1 C2 1.6544(17) . ?
C1 C3 1.4994(17) . ?
C3 C4 1.3414(18) . ?
C3 C5 1.5061(16) . ?
C4 C11 1.4370(18) . ?
C6 C7 1.480(2) . ?
C11 C12 1.3613(19) . ?
C12 C13 1.419(2) . ?
C13 C14 1.344(2) . ?
O1A C4A 1.1990(16) . ?
O2A C4A 1.3231(17) . ?
O2A C6A 1.480(3) . ?
O2A C6B 1.491(3) . ?
O3A C11A 1.3724(17) . ?
O3A C14A 1.3648(18) . ?
B3A B4A 1.769(2) . ?
B3A B7A 1.779(2) . ?
B3A B8A 1.765(2) . ?
B3A C1A 1.7283(19) . ?
B3A C2A 1.719(2) . ?
B4A B5A 1.779(2) . ?
B4A B8A 1.778(2) . ?
B4A B9A 1.778(2) . ?
B4A C1A 1.7176(19) . ?
B5A B6A 1.778(2) . ?
B5A B9A 1.776(2) . ?
B5A B10A 1.774(2) . ?
B5A C1A 1.7077(19) . ?
B6A B10A 1.757(2) . ?
B6A B11A 1.773(2) . ?
B6A C1A 1.736(2) . ?
B6A C2A 1.713(2) . ?
B7A B8A 1.785(3) . ?
B7A B11A 1.781(3) . ?
B7A B12A 1.771(2) . ?
B7A C2A 1.695(2) . ?
B8A B9A 1.783(2) . ?
B8A B12A 1.789(3) . ?
B9A B10A 1.786(2) . ?
B9A B12A 1.776(3) . ?
B10A B11A 1.776(3) . ?
B10A B12A 1.795(2) . ?
B11A B12A 1.778(2) . ?
B11A C2A 1.703(2) . ?
C1A C2A 1.6494(18) . ?
C1A C3A 1.4970(18) . ?
C3A C4A 1.5069(17) . ?
C3A C5A 1.3404(19) . ?
C5A C11A 1.4392(19) . ?
C6A C7A 1.467(5) . ?
C6B C7B 1.497(4) . ?
C11A C12A 1.360(2) . ?
C12A C13A 1.422(2) . ?
C13A C14A 1.340(2) . ?

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
C5 O2 C6 115.42(10) . . ?
C14 O3 C11 106.51(11) . . ?
B7 B3 B4 108.13(10) . . ?
B8 B3 B4 60.25(8) . . ?
B8 B3 B7 60.38(8) . . ?
C1 B3 B4 57.91(7) . . ?
C1 B3 B7 105.04(10) . . ?
C1 B3 B8 104.80(10) . . ?
C2 B3 B4 103.73(10) . . ?
C2 B3 B7 58.41(8) . . ?
C2 B3 B8 104.46(10) . . ?
C2 B3 C1 57.27(7) . . ?
B3 B4 B5 108.58(10) . . ?
B8 B4 B3 59.23(8) . . ?
B8 B4 B5 108.33(10) . . ?
B9 B4 B3 107.77(10) . . ?
B9 B4 B5 59.78(8) . . ?
B9 B4 B8 60.44(8) . . ?
C1 B4 B3 59.75(7) . . ?
C1 B4 B5 58.87(8) . . ?
C1 B4 B8 105.42(10) . . ?
C1 B4 B9 105.08(10) . . ?
B6 B5 B4 107.90(10) . . ?
B6 B5 B9 107.74(10) . . ?
B6 B5 B10 59.58(8) . . ?
B9 B5 B4 59.95(8) . . ?
B9 B5 B10 60.34(8) . . ?
B10 B5 B4 108.27(10) . . ?
C1 B5 B4 58.29(7) . . ?
C1 B5 B6 59.45(8) . . ?
C1 B5 B9 104.76(10) . . ?
C1 B5 B10 105.41(10) . . ?
B5 B6 B11 108.58(10) . . ?
B10 B6 B5 60.52(8) . . ?
B10 B6 B11 60.54(8) . . ?
C1 B6 B5 58.73(8) . . ?
C1 B6 B10 105.58(10) . . ?
C1 B6 B11 104.98(10) . . ?
C2 B6 B5 104.46(10) . . ?
C2 B6 B10 104.60(10) . . ?
C2 B6 B11 58.02(8) . . ?
C2 B6 C1 57.30(7) . . ?
B3 B7 B8 59.54(8) . . ?
B3 B7 B11 108.21(10) . . ?
B3 B7 B12 108.23(11) . . ?
B8 B7 B11 108.30(11) . . ?
B8 B7 B12 60.59(8) . . ?
B12 B7 B11 59.94(8) . . ?
C2 B7 B3 59.05(8) . . ?
C2 B7 B8 104.30(10) . . ?
C2 B7 B11 58.20(8) . . ?
C2 B7 B12 104.16(10) . . ?
B3 B8 B4 60.52(8) . . ?
B3 B8 B7 60.09(8) . . ?
B3 B8 B9 108.27(10) . . ?
B3 B8 B12 107.99(10) . . ?
B4 B8 B9 59.78(8) . . ?
B4 B8 B12 107.59(10) . . ?
B7 B8 B4 108.12(10) . . ?
B7 B8 B9 107.60(10) . . ?
B7 B8 B12 59.74(8) . . ?
B9 B8 B12 59.70(8) . . ?
B4 B9 B8 59.79(8) . . ?
B4 B9 B10 108.25(10) . . ?
B4 B9 B12 107.99(10) . . ?
B5 B9 B4 60.27(8) . . ?
B5 B9 B8 108.20(10) . . ?
B5 B9 B10 59.99(8) . . ?
B5 B9 B12 108.14(10) . . ?
B10 B9 B8 108.41(10) . . ?
B12 B9 B8 60.20(8) . . ?
B12 B9 B10 60.17(8) . . ?
B5 B10 B9 59.67(8) . . ?
B5 B10 B11 107.66(10) . . ?
B5 B10 B12 107.59(10) . . ?
B6 B10 B5 59.90(8) . . ?
B6 B10 B9 107.47(10) . . ?
B6 B10 B11 60.00(8) . . ?
B6 B10 B12 107.69(10) . . ?
B9 B10 B12 59.80(9) . . ?
B11 B10 B9 107.32(10) . . ?
B11 B10 B12 59.68(8) . . ?
B6 B11 B7 108.43(10) . . ?
B6 B11 B10 59.47(8) . . ?
B6 B11 B12 107.79(10) . . ?
B7 B11 B10 108.37(10) . . ?
B12 B11 B7 59.87(8) . . ?
B12 B11 B10 60.33(8) . . ?
C2 B11 B6 59.39(8) . . ?
C2 B11 B7 58.44(8) . . ?
C2 B11 B10 104.82(10) . . ?
C2 B11 B12 104.29(10) . . ?
B7 B12 B8 59.66(8) . . ?
B7 B12 B9 107.86(10) . . ?
B7 B12 B10 108.34(10) . . ?
B7 B12 B11 60.19(8) . . ?
B9 B12 B8 60.11(9) . . ?
B9 B12 B10 60.03(8) . . ?
B10 B12 B8 108.22(10) . . ?
B11 B12 B8 107.75(10) . . ?
B11 B12 B9 107.75(10) . . ?
B11 B12 B10 59.98(8) . . ?
B4 C1 B3 62.35(8) . . ?
B4 C1 B5 62.84(8) . . ?
B4 C1 B6 113.55(10) . . ?
B5 C1 B3 113.91(9) . . ?
B5 C1 B6 61.82(8) . . ?
B6 C1 B3 113.25(10) . . ?
C2 C1 B3 60.50(8) . . ?
C2 C1 B4 109.82(10) . . ?
C2 C1 B5 109.87(10) . . ?
C2 C1 B6 61.06(8) . . ?
C3 C1 B3 116.12(10) . . ?
C3 C1 B4 122.20(10) . . ?
C3 C1 B5 122.95(10) . . ?
C3 C1 B6 117.39(10) . . ?
C3 C1 C2 117.44(10) . . ?
B3 C2 B6 115.20(10) . . ?
B7 C2 B3 62.54(8) . . ?
B7 C2 B6 115.09(10) . . ?
B11 C2 B3 115.34(10) . . ?
B11 C2 B6 62.60(8) . . ?
B11 C2 B7 63.35(9) . . ?
C1 C2 B3 62.23(8) . . ?
C1 C2 B6 61.65(8) . . ?
C1 C2 B7 112.31(10) . . ?
C1 C2 B11 112.18(10) . . ?
C1 C3 C5 116.66(10) . . ?
C4 C3 C1 121.76(11) . . ?
C4 C3 C5 121.48(11) . . ?
C3 C4 C11 126.95(12) . . ?
O1 C5 O2 124.95(12) . . ?
O1 C5 C3 123.45(12) . . ?
O2 C5 C3 111.59(10) . . ?
O2 C6 C7 107.44(12) . . ?
O3 C11 C4 118.34(11) . . ?
C12 C11 O3 109.55(12) . . ?
C12 C11 C4 131.95(12) . . ?
C11 C12 C13 106.60(12) . . ?
C14 C13 C12 106.78(12) . . ?
C13 C14 O3 110.56(13) . . ?
C4A O2A C6A 121.63(16) . . ?
C4A O2A C6B 112.57(14) . . ?
C6A O2A C6B 20.73(15) . . ?
C14A O3A C11A 106.42(12) . . ?
B4A B3A B7A 108.36(11) . . ?
B8A B3A B4A 60.42(9) . . ?
B8A B3A B7A 60.50(10) . . ?
C1A B3A B4A 58.82(8) . . ?
C1A B3A B7A 104.79(11) . . ?
C1A B3A B8A 105.59(10) . . ?
C2A B3A B4A 104.36(10) . . ?
C2A B3A B7A 57.96(9) . . ?
C2A B3A B8A 104.57(11) . . ?
C2A B3A C1A 57.17(8) . . ?
B3A B4A B5A 107.99(11) . . ?
B3A B4A B8A 59.69(9) . . ?
B3A B4A B9A 107.67(12) . . ?
B8A B4A B5A 108.24(12) . . ?
B9A B4A B5A 59.91(9) . . ?
B9A B4A B8A 60.19(9) . . ?
C1A B4A B3A 59.41(8) . . ?
C1A B4A B5A 58.44(8) . . ?
C1A B4A B8A 105.48(11) . . ?
C1A B4A B9A 104.77(11) . . ?
B6A B5A B4A 108.72(11) . . ?
B9A B5A B4A 60.01(9) . . ?
B9A B5A B6A 107.80(12) . . ?
B10A B5A B4A 108.61(11) . . ?
B10A B5A B6A 59.27(9) . . ?
B10A B5A B9A 60.42(10) . . ?
C1A B5A B4A 58.98(8) . . ?
C1A B5A B6A 59.70(8) . . ?
C1A B5A B9A 105.27(11) . . ?
C1A B5A B10A 105.52(11) . . ?
B10A B6A B5A 60.25(10) . . ?
B10A B6A B11A 60.41(10) . . ?
B11A B6A B5A 108.15(11) . . ?
C1A B6A B5A 58.13(8) . . ?
C1A B6A B10A 105.07(11) . . ?
C1A B6A B11A 105.12(11) . . ?
C2A B6A B5A 103.69(11) . . ?
C2A B6A B10A 104.50(11) . . ?
C2A B6A B11A 58.45(9) . . ?
C2A B6A C1A 57.13(8) . . ?
B3A B7A B8A 59.38(10) . . ?
B3A B7A B11A 108.51(12) . . ?
B11A B7A B8A 108.54(12) . . ?
B12A B7A B3A 107.84(12) . . ?
B12A B7A B8A 60.39(10) . . ?
B12A B7A B11A 60.06(10) . . ?
C2A B7A B3A 59.25(9) . . ?
C2A B7A B8A 104.68(11) . . ?
C2A B7A B11A 58.58(9) . . ?
C2A B7A B12A 104.47(12) . . ?
B3A B8A B4A 59.89(9) . . ?
B3A B8A B7A 60.12(9) . . ?
B3A B8A B9A 107.59(11) . . ?
B3A B8A B12A 107.64(12) . . ?
B4A B8A B7A 107.64(11) . . ?
B4A B8A B9A 59.89(9) . . ?
B4A B8A B12A 107.60(11) . . ?
B7A B8A B12A 59.40(10) . . ?
B9A B8A B7A 107.00(12) . . ?
B9A B8A B12A 59.63(10) . . ?
B4A B9A B8A 59.91(9) . . ?
B4A B9A B10A 108.12(11) . . ?
B5A B9A B4A 60.08(9) . . ?
B5A B9A B8A 108.16(11) . . ?
B5A B9A B10A 59.74(9) . . ?
B5A B9A B12A 108.13(12) . . ?
B8A B9A B10A 108.77(12) . . ?
B12A B9A B4A 108.17(11) . . ?
B12A B9A B8A 60.33(10) . . ?
B12A B9A B10A 60.50(10) . . ?
B5A B10A B9A 59.84(9) . . ?
B5A B10A B11A 108.19(11) . . ?
B5A B10A B12A 107.38(12) . . ?
B6A B10A B5A 60.48(9) . . ?
B6A B10A B9A 108.30(11) . . ?
B6A B10A B11A 60.24(9) . . ?
B6A B10A B12A 107.96(11) . . ?
B9A B10A B12A 59.46(10) . . ?
B11A B10A B9A 107.54(12) . . ?
B11A B10A B12A 59.73(10) . . ?
B6A B11A B7A 108.07(12) . . ?
B6A B11A B10A 59.35(9) . . ?
B6A B11A B12A 108.01(12) . . ?
B10A B11A B7A 108.14(13) . . ?
B10A B11A B12A 60.67(10) . . ?
B12A B11A B7A 59.67(10) . . ?
C2A B11A B6A 59.02(9) . . ?
C2A B11A B7A 58.18(9) . . ?
C2A B11A B10A 104.12(12) . . ?
C2A B11A B12A 103.86(12) . . ?
B7A B12A B8A 60.21(10) . . ?
B7A B12A B9A 107.96(12) . . ?
B7A B12A B10A 107.76(11) . . ?
B7A B12A B11A 60.26(10) . . ?
B8A B12A B10A 108.16(12) . . ?
B9A B12A B8A 60.03(10) . . ?
B9A B12A B10A 60.04(10) . . ?
B9A B12A B11A 107.90(12) . . ?
B11A B12A B8A 108.56(11) . . ?
B11A B12A B10A 59.60(10) . . ?
B3A C1A B6A 113.43(11) . . ?
B4A C1A B3A 61.77(9) . . ?
B4A C1A B6A 113.67(10) . . ?
B5A C1A B3A 113.30(10) . . ?
B5A C1A B4A 62.59(9) . . ?
B5A C1A B6A 62.17(9) . . ?
C2A C1A B3A 61.12(9) . . ?
C2A C1A B4A 109.81(10) . . ?
C2A C1A B5A 109.72(10) . . ?
C2A C1A B6A 60.72(9) . . ?
C3A C1A B3A 117.78(10) . . ?
C3A C1A B4A 122.95(11) . . ?
C3A C1A B5A 121.93(11) . . ?
C3A C1A B6A 115.98(11) . . ?
C3A C1A C2A 117.79(10) . . ?
B6A C2A B3A 115.11(11) . . ?
B7A C2A B3A 62.79(10) . . ?
B7A C2A B6A 115.13(11) . . ?
B7A C2A B11A 63.24(10) . . ?
B11A C2A B3A 115.25(11) . . ?
B11A C2A B6A 62.53(10) . . ?
C1A C2A B3A 61.70(8) . . ?
C1A C2A B6A 62.14(8) . . ?
C1A C2A B7A 112.34(11) . . ?
C1A C2A B11A 112.42(11) . . ?
C1A C3A C4A 117.09(11) . . ?
C5A C3A C1A 121.58(12) . . ?
C5A C3A C4A 121.30(12) . . ?
O1A C4A O2A 125.15(12) . . ?
O1A C4A C3A 123.91(13) . . ?
O2A C4A C3A 110.90(11) . . ?
C3A C5A C11A 126.48(12) . . ?
C7A C6A O2A 105.6(3) . . ?
O2A C6B C7B 108.0(2) . . ?
O3A C11A C5A 117.74(12) . . ?
C12A C11A O3A 109.64(12) . . ?
C12A C11A C5A 132.50(13) . . ?
C11A C12A C13A 106.50(13) . . ?
C14A C13A C12A 106.63(14) . . ?
C13A C14A O3A 110.81(14) . . ?

_olex2_date_sample_data_collection 2015-07-15
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cpd3o_zheng10cult
_database_code_depnum_ccdc_archive 'CCDC 1432253'
_audit_update_record             
;
2015-10-20 deposited with the CCDC.
2016-08-02 downloaded from the CCDC.
;
_audit_creation_date             2015-09-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C11 H20 B10 O2 S'
_chemical_formula_sum            'C11 H20 B10 O2 S'
_chemical_formula_weight         324.43
_chemical_melting_point          ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_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                   14.009(2)
_cell_length_b                   7.0087(11)
_cell_length_c                   17.9756(19)
_cell_angle_alpha                90
_cell_angle_beta                 100.292(12)
_cell_angle_gamma                90
_cell_volume                     1736.5(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    972
_cell_measurement_temperature    99.94(14)
_cell_measurement_theta_max      72.4900
_cell_measurement_theta_min      6.3820
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.611
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81855
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless

_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0970
_diffrn_reflns_av_unetI/netI     0.1455

_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            6809

_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         66.965
_diffrn_reflns_theta_min         4.405
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.94(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3587
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   36.00  141.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -61.0000 -150.0000 105

#__ type_ start__ end____ width___ exp.time_
  2 omega  -49.00   35.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.9453   37.0000 -120.0000 84

#__ type_ start__ end____ width___ exp.time_
  3 omega  -96.00   -2.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.9453  125.0000  -30.0000 94

#__ type_ start__ end____ width___ exp.time_
  4 omega  -49.00   35.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.9453   37.0000   90.0000 84

#__ type_ start__ end____ width___ exp.time_
  5 omega   28.00  110.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -98.0000  121.0000 82

#__ type_ start__ end____ width___ exp.time_
  6 omega   94.00  178.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  125.0000 -180.0000 84

#__ type_ start__ end____ width___ exp.time_
  7 omega   83.00  178.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   45.0000    0.0000 95

#__ type_ start__ end____ width___ exp.time_
  8 omega -115.00  -53.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.9453  -57.0000  -60.0000 62

#__ type_ start__ end____ width___ exp.time_
  9 omega -115.00  -11.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.9453  -57.0000  120.0000 104
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0540654000
_diffrn_orient_matrix_UB_12      -0.0257047000
_diffrn_orient_matrix_UB_13      -0.0818371000
_diffrn_orient_matrix_UB_21      -0.0547839000
_diffrn_orient_matrix_UB_22      0.1886498000
_diffrn_orient_matrix_UB_23      0.0059628000
_diffrn_orient_matrix_UB_31      0.0809632000
_diffrn_orient_matrix_UB_32      0.1102623000
_diffrn_orient_matrix_UB_33      -0.0291283000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           0.80
_diffrn_source_power             0.040
_diffrn_source_target            Cu
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1783
_reflns_number_total             3038
_reflns_odcompleteness_completeness 98.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3038
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1209
_refine_ls_R_factor_gt           0.0636
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
w=exp[0.9050(sinθ/λ)²)]/[σ²(Fo²)+(0.0122P)²] 
where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1079
_refine_ls_wR_factor_ref         0.1330
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4A), C12(H12A), C13(H13), C14(H14)
2.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C)
2.d Boron cage BH refined with riding coordinates:
 B3(H3), B4(H4), B5(H5), B6(H6), B7(H7), B8(H8), B9(H9), B10(H10), B11(H11),
 B12(H12), C2(H2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.08043(8) 0.58766(16) 0.25423(5) 0.0275(3) Uani 1 1 d . . . . .
O1 O 0.03675(19) 0.5969(4) 0.43860(15) 0.0264(7) Uani 1 1 d . . . . .
O2 O 0.11144(18) 0.8537(4) 0.39957(14) 0.0194(6) Uani 1 1 d . . . . .
B3 B 0.2634(3) 0.2963(6) 0.5391(2) 0.0189(9) Uani 1 1 d . . . . .
H3 H 0.2389 0.1717 0.5015 0.023 Uiso 1 1 calc R . . . .
B4 B 0.3684(3) 0.4341(6) 0.5311(2) 0.0198(9) Uani 1 1 d . . . . .
H4 H 0.4139 0.3990 0.4877 0.024 Uiso 1 1 calc R . . . .
B5 B 0.3483(3) 0.6759(7) 0.5566(2) 0.0234(10) Uani 1 1 d . . . . .
H5 H 0.3805 0.7993 0.5301 0.028 Uiso 1 1 calc R . . . .
B6 B 0.2313(3) 0.6876(7) 0.5803(2) 0.0211(9) Uani 1 1 d . . . . .
H6 H 0.1852 0.8185 0.5691 0.025 Uiso 1 1 calc R . . . .
B7 B 0.2484(3) 0.3031(7) 0.6354(2) 0.0219(9) Uani 1 1 d . . . . .
H7 H 0.2142 0.1815 0.6614 0.026 Uiso 1 1 calc R . . . .
B8 B 0.3658(3) 0.2883(7) 0.6113(2) 0.0236(10) Uani 1 1 d . . . . .
H8 H 0.4108 0.1557 0.6217 0.028 Uiso 1 1 calc R . . . .
B9 B 0.4191(3) 0.5200(7) 0.6226(3) 0.0252(10) Uani 1 1 d . . . . .
H9 H 0.4992 0.5402 0.6404 0.030 Uiso 1 1 calc R . . . .
B10 B 0.3337(4) 0.6777(7) 0.6530(3) 0.0260(10) Uani 1 1 d . . . . .
H10 H 0.3572 0.8022 0.6910 0.031 Uiso 1 1 calc R . . . .
B11 B 0.2285(3) 0.5417(7) 0.6596(2) 0.0219(10) Uani 1 1 d . . . . .
H11 H 0.1805 0.5764 0.7014 0.026 Uiso 1 1 calc R . . . .
B12 B 0.3443(3) 0.4393(7) 0.6869(2) 0.0204(9) Uani 1 1 d . . . . .
H12 H 0.3750 0.4069 0.7475 0.024 Uiso 1 1 calc R . . . .
C1 C 0.2560(3) 0.5362(5) 0.5108(2) 0.0168(8) Uani 1 1 d . . . . .
C2 C 0.1881(3) 0.4601(5) 0.57101(19) 0.0172(8) Uani 1 1 d . . . . .
H2 H 0.1082 0.4407 0.5518 0.021 Uiso 1 1 calc R . . . .
C3 C 0.2048(3) 0.5771(5) 0.4314(2) 0.0166(7) Uani 1 1 d . . . . .
C4 C 0.2424(3) 0.5229(5) 0.3715(2) 0.0180(8) Uani 1 1 d . . . . .
H4A H 0.3050 0.4668 0.3828 0.022 Uiso 1 1 calc R . . . .
C5 C 0.1080(3) 0.6750(5) 0.42368(19) 0.0162(8) Uani 1 1 d . . . . .
C6 C 0.0177(3) 0.9531(6) 0.3863(2) 0.0239(9) Uani 1 1 d . . . . .
H6A H -0.0130 0.9448 0.4318 0.029 Uiso 1 1 calc R . . . .
H6B H -0.0265 0.8945 0.3433 0.029 Uiso 1 1 calc R . . . .
C7 C 0.0368(3) 1.1560(6) 0.3693(3) 0.0428(13) Uani 1 1 d . . . . .
H7A H 0.0643 1.1628 0.3229 0.064 Uiso 1 1 calc GR . . . .
H7B H 0.0828 1.2108 0.4114 0.064 Uiso 1 1 calc GR . . . .
H7C H -0.0241 1.2279 0.3624 0.064 Uiso 1 1 calc GR . . . .
C11 C 0.2010(3) 0.5376(5) 0.2914(2) 0.0200(8) Uani 1 1 d . . . . .
C12 C 0.2546(3) 0.5078(5) 0.2336(2) 0.0256(9) Uani 1 1 d . . . . .
H12A H 0.3221 0.4804 0.2417 0.031 Uiso 1 1 calc R . . . .
C13 C 0.1945(3) 0.5241(6) 0.1612(2) 0.0262(9) Uani 1 1 d . . . . .
H13 H 0.2181 0.5065 0.1154 0.031 Uiso 1 1 calc R . . . .
C14 C 0.1013(3) 0.5667(6) 0.1633(2) 0.0252(9) Uani 1 1 d . . . . .
H14 H 0.0527 0.5831 0.1196 0.030 Uiso 1 1 calc R . . . .


_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
S1 C11 1.738(4) . ?
S1 C14 1.717(4) . ?
O1 C5 1.211(4) . ?
O2 C5 1.329(4) . ?
O2 C6 1.467(4) . ?
B3 B4 1.786(6) . ?
B3 B7 1.781(6) . ?
B3 B8 1.755(6) . ?
B3 C1 1.754(6) . ?
B3 C2 1.725(5) . ?
B4 B5 1.791(6) . ?
B4 B8 1.773(6) . ?
B4 B9 1.775(6) . ?
B4 C1 1.708(5) . ?
B5 B6 1.767(6) . ?
B5 B9 1.778(6) . ?
B5 B10 1.781(6) . ?
B5 C1 1.711(5) . ?
B6 B10 1.761(6) . ?
B6 B11 1.761(6) . ?
B6 C1 1.720(5) . ?
B6 C2 1.703(6) . ?
B7 B8 1.777(6) . ?
B7 B11 1.763(6) . ?
B7 B12 1.770(6) . ?
B7 C2 1.707(5) . ?
B8 B9 1.784(6) . ?
B8 B12 1.790(6) . ?
B9 B10 1.785(7) . ?
B9 B12 1.786(6) . ?
B10 B11 1.777(6) . ?
B10 B12 1.775(7) . ?
B11 B12 1.762(6) . ?
B11 C2 1.692(5) . ?
C1 C2 1.651(5) . ?
C1 C3 1.507(5) . ?
C3 C4 1.334(5) . ?
C3 C5 1.504(5) . ?
C4 C11 1.457(5) . ?
C6 C7 1.489(5) . ?
C11 C12 1.403(5) . ?
C12 C13 1.422(5) . ?
C13 C14 1.347(6) . ?

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
C14 S1 C11 91.74(19) . . ?
C5 O2 C6 114.7(3) . . ?
B7 B3 B4 107.8(3) . . ?
B8 B3 B4 60.1(2) . . ?
B8 B3 B7 60.3(2) . . ?
C1 B3 B4 57.7(2) . . ?
C1 B3 B7 104.2(3) . . ?
C1 B3 B8 104.1(3) . . ?
C2 B3 B4 103.2(3) . . ?
C2 B3 B7 58.2(2) . . ?
C2 B3 B8 104.1(3) . . ?
C2 B3 C1 56.6(2) . . ?
B3 B4 B5 108.8(3) . . ?
B8 B4 B3 59.1(2) . . ?
B8 B4 B5 108.1(3) . . ?
B8 B4 B9 60.4(2) . . ?
B9 B4 B3 107.9(3) . . ?
B9 B4 B5 59.8(3) . . ?
C1 B4 B3 60.2(2) . . ?
C1 B4 B5 58.5(2) . . ?
C1 B4 B8 105.3(3) . . ?
C1 B4 B9 104.9(3) . . ?
B6 B5 B4 107.5(3) . . ?
B6 B5 B9 107.4(3) . . ?
B6 B5 B10 59.5(3) . . ?
B9 B5 B4 59.6(2) . . ?
B9 B5 B10 60.2(3) . . ?
B10 B5 B4 107.8(3) . . ?
C1 B5 B4 58.3(2) . . ?
C1 B5 B6 59.2(2) . . ?
C1 B5 B9 104.6(3) . . ?
C1 B5 B10 105.3(3) . . ?
B10 B6 B5 60.6(3) . . ?
B11 B6 B5 108.9(3) . . ?
B11 B6 B10 60.6(3) . . ?
C1 B6 B5 58.8(2) . . ?
C1 B6 B10 105.8(3) . . ?
C1 B6 B11 105.4(3) . . ?
C2 B6 B5 105.2(3) . . ?
C2 B6 B10 105.3(3) . . ?
C2 B6 B11 58.4(2) . . ?
C2 B6 C1 57.7(2) . . ?
B8 B7 B3 59.1(3) . . ?
B11 B7 B3 108.5(3) . . ?
B11 B7 B8 108.0(3) . . ?
B11 B7 B12 59.8(3) . . ?
B12 B7 B3 108.2(3) . . ?
B12 B7 B8 60.6(2) . . ?
C2 B7 B3 59.2(2) . . ?
C2 B7 B8 103.9(3) . . ?
C2 B7 B11 58.3(2) . . ?
C2 B7 B12 104.2(3) . . ?
B3 B8 B4 60.8(2) . . ?
B3 B8 B7 60.6(2) . . ?
B3 B8 B9 109.0(3) . . ?
B3 B8 B12 108.5(3) . . ?
B4 B8 B7 108.6(3) . . ?
B4 B8 B9 59.9(2) . . ?
B4 B8 B12 107.9(3) . . ?
B7 B8 B9 107.8(3) . . ?
B7 B8 B12 59.5(2) . . ?
B9 B8 B12 60.0(2) . . ?
B4 B9 B5 60.5(3) . . ?
B4 B9 B8 59.7(2) . . ?
B4 B9 B10 108.4(3) . . ?
B4 B9 B12 108.0(3) . . ?
B5 B9 B8 108.2(3) . . ?
B5 B9 B10 60.0(3) . . ?
B5 B9 B12 107.8(3) . . ?
B8 B9 B10 108.0(3) . . ?
B8 B9 B12 60.2(3) . . ?
B10 B9 B12 59.6(3) . . ?
B5 B10 B9 59.8(3) . . ?
B6 B10 B5 59.8(3) . . ?
B6 B10 B9 107.3(3) . . ?
B6 B10 B11 59.7(2) . . ?
B6 B10 B12 107.4(3) . . ?
B11 B10 B5 107.6(3) . . ?
B11 B10 B9 107.3(3) . . ?
B12 B10 B5 108.1(3) . . ?
B12 B10 B9 60.2(3) . . ?
B12 B10 B11 59.5(3) . . ?
B6 B11 B7 108.9(3) . . ?
B6 B11 B10 59.7(3) . . ?
B6 B11 B12 108.0(3) . . ?
B7 B11 B10 108.8(3) . . ?
B12 B11 B7 60.3(3) . . ?
B12 B11 B10 60.2(3) . . ?
C2 B11 B6 59.1(2) . . ?
C2 B11 B7 59.2(2) . . ?
C2 B11 B10 105.1(3) . . ?
C2 B11 B12 105.1(3) . . ?
B7 B12 B8 59.9(2) . . ?
B7 B12 B9 108.1(3) . . ?
B7 B12 B10 108.6(3) . . ?
B9 B12 B8 59.8(2) . . ?
B10 B12 B8 108.1(3) . . ?
B10 B12 B9 60.1(3) . . ?
B11 B12 B7 59.9(3) . . ?
B11 B12 B8 107.5(3) . . ?
B11 B12 B9 107.9(3) . . ?
B11 B12 B10 60.3(3) . . ?
B4 C1 B3 62.1(2) . . ?
B4 C1 B5 63.2(3) . . ?
B4 C1 B6 113.6(3) . . ?
B5 C1 B3 114.1(3) . . ?
B5 C1 B6 62.0(2) . . ?
B6 C1 B3 113.0(3) . . ?
C2 C1 B3 60.8(2) . . ?
C2 C1 B4 109.9(3) . . ?
C2 C1 B5 110.1(3) . . ?
C2 C1 B6 60.7(2) . . ?
C3 C1 B3 116.8(3) . . ?
C3 C1 B4 123.1(3) . . ?
C3 C1 B5 122.5(3) . . ?
C3 C1 B6 116.6(3) . . ?
C3 C1 C2 116.8(3) . . ?
B6 C2 B3 115.3(3) . . ?
B6 C2 B7 114.4(3) . . ?
B7 C2 B3 62.5(2) . . ?
B11 C2 B3 114.6(3) . . ?
B11 C2 B6 62.5(2) . . ?
B11 C2 B7 62.5(2) . . ?
C1 C2 B3 62.6(2) . . ?
C1 C2 B6 61.7(2) . . ?
C1 C2 B7 112.3(3) . . ?
C1 C2 B11 111.9(3) . . ?
C4 C3 C1 121.4(3) . . ?
C4 C3 C5 122.3(3) . . ?
C5 C3 C1 116.3(3) . . ?
C3 C4 C11 129.2(4) . . ?
O1 C5 O2 125.3(4) . . ?
O1 C5 C3 122.6(3) . . ?
O2 C5 C3 112.1(3) . . ?
O2 C6 C7 107.4(3) . . ?
C4 C11 S1 125.6(3) . . ?
C12 C11 S1 110.9(3) . . ?
C12 C11 C4 123.4(4) . . ?
C11 C12 C13 111.0(4) . . ?
C14 C13 C12 114.3(4) . . ?
C13 C14 S1 112.1(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C11 C12 C13 -0.9(4) . . . . ?
B3 B4 B5 B6 0.0(4) . . . . ?
B3 B4 B5 B9 100.3(3) . . . . ?
B3 B4 B5 B10 62.8(4) . . . . ?
B3 B4 B5 C1 -34.5(3) . . . . ?
B3 B4 B8 B7 -38.6(3) . . . . ?
B3 B4 B8 B9 -138.9(3) . . . . ?
B3 B4 B8 B12 -101.6(3) . . . . ?
B3 B4 B9 B5 -101.7(3) . . . . ?
B3 B4 B9 B8 36.3(3) . . . . ?
B3 B4 B9 B10 -64.2(4) . . . . ?
B3 B4 B9 B12 -1.1(4) . . . . ?
B3 B4 C1 B5 141.8(3) . . . . ?
B3 B4 C1 B6 104.5(3) . . . . ?
B3 B4 C1 C2 38.7(3) . . . . ?
B3 B4 C1 C3 -105.3(4) . . . . ?
B3 B7 B8 B4 38.8(3) . . . . ?
B3 B7 B8 B9 102.1(3) . . . . ?
B3 B7 B8 B12 139.0(3) . . . . ?
B3 B7 B11 B6 -0.4(4) . . . . ?
B3 B7 B11 B10 -63.8(4) . . . . ?
B3 B7 B11 B12 -100.8(3) . . . . ?
B3 B7 B11 C2 32.9(3) . . . . ?
B3 B7 B12 B8 -36.3(3) . . . . ?
B3 B7 B12 B9 0.5(4) . . . . ?
B3 B7 B12 B10 64.3(4) . . . . ?
B3 B7 B12 B11 101.2(3) . . . . ?
B3 B7 C2 B6 -107.1(3) . . . . ?
B3 B7 C2 B11 -143.2(3) . . . . ?
B3 B7 C2 C1 -39.2(3) . . . . ?
B3 B8 B9 B4 -37.4(3) . . . . ?
B3 B8 B9 B5 0.4(4) . . . . ?
B3 B8 B9 B10 63.8(4) . . . . ?
B3 B8 B9 B12 100.8(3) . . . . ?
B3 B8 B12 B7 37.0(3) . . . . ?
B3 B8 B12 B9 -101.7(3) . . . . ?
B3 B8 B12 B10 -64.4(4) . . . . ?
B3 B8 B12 B11 -0.7(4) . . . . ?
B3 C1 C2 B6 145.8(3) . . . . ?
B3 C1 C2 B7 39.2(3) . . . . ?
B3 C1 C2 B11 107.3(3) . . . . ?
B3 C1 C3 C4 -68.0(5) . . . . ?
B3 C1 C3 C5 109.8(4) . . . . ?
B4 B3 B7 B8 -38.2(3) . . . . ?
B4 B3 B7 B11 62.2(4) . . . . ?
B4 B3 B7 B12 -1.2(4) . . . . ?
B4 B3 B7 C2 94.7(3) . . . . ?
B4 B3 B8 B7 137.2(3) . . . . ?
B4 B3 B8 B9 36.9(3) . . . . ?
B4 B3 B8 B12 100.6(3) . . . . ?
B4 B3 C1 B5 -37.2(3) . . . . ?
B4 B3 C1 B6 -105.5(3) . . . . ?
B4 B3 C1 C2 -137.6(3) . . . . ?
B4 B3 C1 C3 115.2(4) . . . . ?
B4 B3 C2 B6 2.6(4) . . . . ?
B4 B3 C2 B7 -103.0(3) . . . . ?
B4 B3 C2 B11 -67.2(4) . . . . ?
B4 B3 C2 C1 35.8(3) . . . . ?
B4 B5 B6 B10 100.8(3) . . . . ?
B4 B5 B6 B11 62.8(4) . . . . ?
B4 B5 B6 C1 -34.2(3) . . . . ?
B4 B5 B6 C2 1.5(4) . . . . ?
B4 B5 B9 B8 -37.4(3) . . . . ?
B4 B5 B9 B10 -138.1(3) . . . . ?
B4 B5 B9 B12 -101.0(3) . . . . ?
B4 B5 B10 B6 -100.2(3) . . . . ?
B4 B5 B10 B9 37.2(3) . . . . ?
B4 B5 B10 B11 -62.9(4) . . . . ?
B4 B5 B10 B12 -0.2(4) . . . . ?
B4 B5 C1 B3 36.7(3) . . . . ?
B4 B5 C1 B6 141.0(3) . . . . ?
B4 B5 C1 C2 102.8(3) . . . . ?
B4 B5 C1 C3 -113.8(4) . . . . ?
B4 B8 B9 B5 37.7(3) . . . . ?
B4 B8 B9 B10 101.2(3) . . . . ?
B4 B8 B9 B12 138.2(3) . . . . ?
B4 B8 B12 B7 101.4(3) . . . . ?
B4 B8 B12 B9 -37.3(3) . . . . ?
B4 B8 B12 B10 0.0(4) . . . . ?
B4 B8 B12 B11 63.7(4) . . . . ?
B4 B9 B10 B5 -37.8(3) . . . . ?
B4 B9 B10 B6 0.0(4) . . . . ?
B4 B9 B10 B11 62.8(4) . . . . ?
B4 B9 B10 B12 100.5(3) . . . . ?
B4 B9 B12 B7 0.3(4) . . . . ?
B4 B9 B12 B8 37.2(3) . . . . ?
B4 B9 B12 B10 -101.2(3) . . . . ?
B4 B9 B12 B11 -63.0(4) . . . . ?
B4 C1 C2 B3 -39.3(3) . . . . ?
B4 C1 C2 B6 106.5(3) . . . . ?
B4 C1 C2 B7 -0.1(4) . . . . ?
B4 C1 C2 B11 68.0(4) . . . . ?
B4 C1 C3 C4 4.7(6) . . . . ?
B4 C1 C3 C5 -177.5(3) . . . . ?
B5 B4 B8 B3 101.5(3) . . . . ?
B5 B4 B8 B7 62.9(4) . . . . ?
B5 B4 B8 B9 -37.4(3) . . . . ?
B5 B4 B8 B12 -0.1(4) . . . . ?
B5 B4 B9 B8 138.1(3) . . . . ?
B5 B4 B9 B10 37.5(3) . . . . ?
B5 B4 B9 B12 100.7(4) . . . . ?
B5 B4 C1 B3 -141.8(3) . . . . ?
B5 B4 C1 B6 -37.3(3) . . . . ?
B5 B4 C1 C2 -103.1(3) . . . . ?
B5 B4 C1 C3 112.9(4) . . . . ?
B5 B6 B10 B9 -37.8(3) . . . . ?
B5 B6 B10 B11 -138.1(3) . . . . ?
B5 B6 B10 B12 -101.2(4) . . . . ?
B5 B6 B11 B7 -63.3(4) . . . . ?
B5 B6 B11 B10 38.0(3) . . . . ?
B5 B6 B11 B12 0.6(4) . . . . ?
B5 B6 B11 C2 -96.5(3) . . . . ?
B5 B6 C1 B3 106.1(3) . . . . ?
B5 B6 C1 B4 37.8(3) . . . . ?
B5 B6 C1 C2 138.2(3) . . . . ?
B5 B6 C1 C3 -114.5(4) . . . . ?
B5 B6 C2 B3 -2.7(4) . . . . ?
B5 B6 C2 B7 67.1(4) . . . . ?
B5 B6 C2 B11 103.2(3) . . . . ?
B5 B6 C2 C1 -36.2(3) . . . . ?
B5 B9 B10 B6 37.8(3) . . . . ?
B5 B9 B10 B11 100.6(3) . . . . ?
B5 B9 B10 B12 138.3(3) . . . . ?
B5 B9 B12 B7 64.3(4) . . . . ?
B5 B9 B12 B8 101.2(3) . . . . ?
B5 B9 B12 B10 -37.2(3) . . . . ?
B5 B9 B12 B11 1.0(4) . . . . ?
B5 B10 B11 B6 -37.3(3) . . . . ?
B5 B10 B11 B7 64.0(4) . . . . ?
B5 B10 B11 B12 101.0(4) . . . . ?
B5 B10 B11 C2 2.0(4) . . . . ?
B5 B10 B12 B7 -63.3(4) . . . . ?
B5 B10 B12 B8 0.1(4) . . . . ?
B5 B10 B12 B9 37.2(3) . . . . ?
B5 B10 B12 B11 -100.1(3) . . . . ?
B5 C1 C2 B3 -107.1(3) . . . . ?
B5 C1 C2 B6 38.8(3) . . . . ?
B5 C1 C2 B7 -67.8(4) . . . . ?
B5 C1 C2 B11 0.2(4) . . . . ?
B5 C1 C3 C4 81.8(5) . . . . ?
B5 C1 C3 C5 -100.4(4) . . . . ?
B6 B5 B9 B4 100.4(3) . . . . ?
B6 B5 B9 B8 63.0(4) . . . . ?
B6 B5 B9 B10 -37.7(3) . . . . ?
B6 B5 B9 B12 -0.6(4) . . . . ?
B6 B5 B10 B9 137.4(3) . . . . ?
B6 B5 B10 B11 37.2(3) . . . . ?
B6 B5 B10 B12 100.0(4) . . . . ?
B6 B5 C1 B3 -104.3(3) . . . . ?
B6 B5 C1 B4 -141.0(3) . . . . ?
B6 B5 C1 C2 -38.2(3) . . . . ?
B6 B5 C1 C3 105.2(4) . . . . ?
B6 B10 B11 B7 101.3(3) . . . . ?
B6 B10 B11 B12 138.3(3) . . . . ?
B6 B10 B11 C2 39.3(3) . . . . ?
B6 B10 B12 B7 -0.2(4) . . . . ?
B6 B10 B12 B8 63.3(4) . . . . ?
B6 B10 B12 B9 100.4(4) . . . . ?
B6 B10 B12 B11 -37.0(3) . . . . ?
B6 B11 B12 B7 -101.9(3) . . . . ?
B6 B11 B12 B8 -64.1(4) . . . . ?
B6 B11 B12 B9 -1.0(4) . . . . ?
B6 B11 B12 B10 37.1(3) . . . . ?
B6 B11 C2 B3 107.0(3) . . . . ?
B6 B11 C2 B7 142.8(3) . . . . ?
B6 B11 C2 C1 38.2(3) . . . . ?
B6 C1 C2 B3 -145.8(3) . . . . ?
B6 C1 C2 B7 -106.6(3) . . . . ?
B6 C1 C2 B11 -38.5(3) . . . . ?
B6 C1 C3 C4 154.1(4) . . . . ?
B6 C1 C3 C5 -28.1(5) . . . . ?
B7 B3 B4 B5 -62.0(4) . . . . ?
B7 B3 B4 B8 38.3(3) . . . . ?
B7 B3 B4 B9 1.4(4) . . . . ?
B7 B3 B4 C1 -95.8(3) . . . . ?
B7 B3 B8 B4 -137.2(3) . . . . ?
B7 B3 B8 B9 -100.3(4) . . . . ?
B7 B3 B8 B12 -36.6(3) . . . . ?
B7 B3 C1 B4 102.3(3) . . . . ?
B7 B3 C1 B5 65.2(4) . . . . ?
B7 B3 C1 B6 -3.2(4) . . . . ?
B7 B3 C1 C2 -35.3(3) . . . . ?
B7 B3 C1 C3 -142.5(3) . . . . ?
B7 B3 C2 B6 105.6(3) . . . . ?
B7 B3 C2 B11 35.8(3) . . . . ?
B7 B3 C2 C1 138.8(3) . . . . ?
B7 B8 B9 B4 -101.5(3) . . . . ?
B7 B8 B9 B5 -63.8(4) . . . . ?
B7 B8 B9 B10 -0.4(4) . . . . ?
B7 B8 B9 B12 36.7(3) . . . . ?
B7 B8 B12 B9 -138.7(3) . . . . ?
B7 B8 B12 B10 -101.4(3) . . . . ?
B7 B8 B12 B11 -37.7(3) . . . . ?
B7 B11 B12 B8 37.7(3) . . . . ?
B7 B11 B12 B9 100.9(3) . . . . ?
B7 B11 B12 B10 139.0(3) . . . . ?
B7 B11 C2 B3 -35.8(3) . . . . ?
B7 B11 C2 B6 -142.8(3) . . . . ?
B7 B11 C2 C1 -104.6(3) . . . . ?
B8 B3 B4 B5 -100.3(3) . . . . ?
B8 B3 B4 B9 -36.9(3) . . . . ?
B8 B3 B4 C1 -134.1(3) . . . . ?
B8 B3 B7 B11 100.4(4) . . . . ?
B8 B3 B7 B12 37.0(3) . . . . ?
B8 B3 B7 C2 132.9(3) . . . . ?
B8 B3 C1 B4 39.9(3) . . . . ?
B8 B3 C1 B5 2.7(4) . . . . ?
B8 B3 C1 B6 -65.6(4) . . . . ?
B8 B3 C1 C2 -97.7(3) . . . . ?
B8 B3 C1 C3 155.0(3) . . . . ?
B8 B3 C2 B6 64.6(4) . . . . ?
B8 B3 C2 B7 -41.0(3) . . . . ?
B8 B3 C2 B11 -5.2(4) . . . . ?
B8 B3 C2 C1 97.8(3) . . . . ?
B8 B4 B5 B6 -62.6(4) . . . . ?
B8 B4 B5 B9 37.7(3) . . . . ?
B8 B4 B5 B10 0.2(4) . . . . ?
B8 B4 B5 C1 -97.1(3) . . . . ?
B8 B4 B9 B5 -138.1(3) . . . . ?
B8 B4 B9 B10 -100.6(4) . . . . ?
B8 B4 B9 B12 -37.4(3) . . . . ?
B8 B4 C1 B3 -39.7(3) . . . . ?
B8 B4 C1 B5 102.2(3) . . . . ?
B8 B4 C1 B6 64.8(4) . . . . ?
B8 B4 C1 C2 -1.0(4) . . . . ?
B8 B4 C1 C3 -144.9(3) . . . . ?
B8 B7 B11 B6 62.2(4) . . . . ?
B8 B7 B11 B10 -1.2(4) . . . . ?
B8 B7 B11 B12 -38.2(3) . . . . ?
B8 B7 B11 C2 95.5(3) . . . . ?
B8 B7 B12 B9 36.9(3) . . . . ?
B8 B7 B12 B10 100.6(3) . . . . ?
B8 B7 B12 B11 137.6(3) . . . . ?
B8 B7 C2 B3 40.3(3) . . . . ?
B8 B7 C2 B6 -66.8(4) . . . . ?
B8 B7 C2 B11 -102.8(3) . . . . ?
B8 B7 C2 C1 1.1(4) . . . . ?
B8 B9 B10 B5 -101.0(3) . . . . ?
B8 B9 B10 B6 -63.2(4) . . . . ?
B8 B9 B10 B11 -0.4(4) . . . . ?
B8 B9 B10 B12 37.3(3) . . . . ?
B8 B9 B12 B7 -36.9(3) . . . . ?
B8 B9 B12 B10 -138.4(3) . . . . ?
B8 B9 B12 B11 -100.2(3) . . . . ?
B9 B4 B5 B6 -100.3(3) . . . . ?
B9 B4 B5 B10 -37.5(3) . . . . ?
B9 B4 B5 C1 -134.8(3) . . . . ?
B9 B4 B8 B3 138.9(3) . . . . ?
B9 B4 B8 B7 100.3(4) . . . . ?
B9 B4 B8 B12 37.3(3) . . . . ?
B9 B4 C1 B3 -102.4(3) . . . . ?
B9 B4 C1 B5 39.4(3) . . . . ?
B9 B4 C1 B6 2.1(4) . . . . ?
B9 B4 C1 C2 -63.7(4) . . . . ?
B9 B4 C1 C3 152.3(3) . . . . ?
B9 B5 B6 B10 38.0(3) . . . . ?
B9 B5 B6 B11 0.0(4) . . . . ?
B9 B5 B6 C1 -97.0(3) . . . . ?
B9 B5 B6 C2 -61.3(4) . . . . ?
B9 B5 B10 B6 -137.4(3) . . . . ?
B9 B5 B10 B11 -100.2(4) . . . . ?
B9 B5 B10 B12 -37.4(3) . . . . ?
B9 B5 C1 B3 -2.5(4) . . . . ?
B9 B5 C1 B4 -39.3(3) . . . . ?
B9 B5 C1 B6 101.8(3) . . . . ?
B9 B5 C1 C2 63.6(4) . . . . ?
B9 B5 C1 C3 -153.0(3) . . . . ?
B9 B8 B12 B7 138.7(3) . . . . ?
B9 B8 B12 B10 37.3(3) . . . . ?
B9 B8 B12 B11 101.0(3) . . . . ?
B9 B10 B11 B6 -100.3(3) . . . . ?
B9 B10 B11 B7 1.0(4) . . . . ?
B9 B10 B11 B12 38.0(3) . . . . ?
B9 B10 B11 C2 -61.0(4) . . . . ?
B9 B10 B12 B7 -100.6(3) . . . . ?
B9 B10 B12 B8 -37.1(3) . . . . ?
B9 B10 B12 B11 -137.4(3) . . . . ?
B10 B5 B6 B11 -38.0(3) . . . . ?
B10 B5 B6 C1 -134.9(3) . . . . ?
B10 B5 B6 C2 -99.3(3) . . . . ?
B10 B5 B9 B4 138.1(3) . . . . ?
B10 B5 B9 B8 100.7(4) . . . . ?
B10 B5 B9 B12 37.1(3) . . . . ?
B10 B5 C1 B3 -65.0(4) . . . . ?
B10 B5 C1 B4 -101.8(3) . . . . ?
B10 B5 C1 B6 39.2(3) . . . . ?
B10 B5 C1 C2 1.0(4) . . . . ?
B10 B5 C1 C3 144.4(4) . . . . ?
B10 B6 B11 B7 -101.3(4) . . . . ?
B10 B6 B11 B12 -37.4(3) . . . . ?
B10 B6 B11 C2 -134.5(3) . . . . ?
B10 B6 C1 B3 66.2(4) . . . . ?
B10 B6 C1 B4 -2.1(4) . . . . ?
B10 B6 C1 B5 -39.9(3) . . . . ?
B10 B6 C1 C2 98.4(3) . . . . ?
B10 B6 C1 C3 -154.4(3) . . . . ?
B10 B6 C2 B3 -65.8(4) . . . . ?
B10 B6 C2 B7 4.0(4) . . . . ?
B10 B6 C2 B11 40.1(3) . . . . ?
B10 B6 C2 C1 -99.3(3) . . . . ?
B10 B9 B12 B7 101.5(3) . . . . ?
B10 B9 B12 B8 138.4(3) . . . . ?
B10 B9 B12 B11 38.2(3) . . . . ?
B10 B11 B12 B7 -139.0(3) . . . . ?
B10 B11 B12 B8 -101.3(3) . . . . ?
B10 B11 B12 B9 -38.1(3) . . . . ?
B10 B11 C2 B3 67.4(4) . . . . ?
B10 B11 C2 B6 -39.6(3) . . . . ?
B10 B11 C2 B7 103.2(4) . . . . ?
B10 B11 C2 C1 -1.4(4) . . . . ?
B11 B6 B10 B5 138.1(3) . . . . ?
B11 B6 B10 B9 100.3(4) . . . . ?
B11 B6 B10 B12 36.9(3) . . . . ?
B11 B6 C1 B3 3.0(4) . . . . ?
B11 B6 C1 B4 -65.3(4) . . . . ?
B11 B6 C1 B5 -103.1(3) . . . . ?
B11 B6 C1 C2 35.2(3) . . . . ?
B11 B6 C1 C3 142.4(3) . . . . ?
B11 B6 C2 B3 -105.9(3) . . . . ?
B11 B6 C2 B7 -36.1(3) . . . . ?
B11 B6 C2 C1 -139.3(3) . . . . ?
B11 B7 B8 B3 -101.2(3) . . . . ?
B11 B7 B8 B4 -62.4(4) . . . . ?
B11 B7 B8 B9 1.0(4) . . . . ?
B11 B7 B8 B12 37.9(3) . . . . ?
B11 B7 B12 B8 -137.6(3) . . . . ?
B11 B7 B12 B9 -100.7(3) . . . . ?
B11 B7 B12 B10 -37.0(3) . . . . ?
B11 B7 C2 B3 143.2(3) . . . . ?
B11 B7 C2 B6 36.1(3) . . . . ?
B11 B7 C2 C1 103.9(3) . . . . ?
B11 B10 B12 B7 36.8(3) . . . . ?
B11 B10 B12 B8 100.2(3) . . . . ?
B11 B10 B12 B9 137.4(3) . . . . ?
B12 B7 B8 B3 -139.0(3) . . . . ?
B12 B7 B8 B4 -100.3(3) . . . . ?
B12 B7 B8 B9 -36.9(3) . . . . ?
B12 B7 B11 B6 100.4(4) . . . . ?
B12 B7 B11 B10 37.0(3) . . . . ?
B12 B7 B11 C2 133.7(3) . . . . ?
B12 B7 C2 B3 103.0(3) . . . . ?
B12 B7 C2 B6 -4.1(4) . . . . ?
B12 B7 C2 B11 -40.2(3) . . . . ?
B12 B7 C2 C1 63.8(4) . . . . ?
B12 B8 B9 B4 -138.2(3) . . . . ?
B12 B8 B9 B5 -100.5(4) . . . . ?
B12 B8 B9 B10 -37.0(3) . . . . ?
B12 B9 B10 B5 -138.3(3) . . . . ?
B12 B9 B10 B6 -100.5(3) . . . . ?
B12 B9 B10 B11 -37.7(3) . . . . ?
B12 B10 B11 B6 -138.3(3) . . . . ?
B12 B10 B11 B7 -37.0(3) . . . . ?
B12 B10 B11 C2 -99.0(3) . . . . ?
B12 B11 C2 B3 4.8(4) . . . . ?
B12 B11 C2 B6 -102.2(3) . . . . ?
B12 B11 C2 B7 40.6(3) . . . . ?
B12 B11 C2 C1 -64.0(4) . . . . ?
C1 B3 B4 B5 33.8(3) . . . . ?
C1 B3 B4 B8 134.1(3) . . . . ?
C1 B3 B4 B9 97.2(3) . . . . ?
C1 B3 B7 B8 -98.3(3) . . . . ?
C1 B3 B7 B11 2.1(4) . . . . ?
C1 B3 B7 B12 -61.3(4) . . . . ?
C1 B3 B7 C2 34.6(3) . . . . ?
C1 B3 B8 B4 -38.7(3) . . . . ?
C1 B3 B8 B7 98.5(3) . . . . ?
C1 B3 B8 B9 -1.8(4) . . . . ?
C1 B3 B8 B12 61.9(4) . . . . ?
C1 B3 C2 B6 -33.2(3) . . . . ?
C1 B3 C2 B7 -138.8(3) . . . . ?
C1 B3 C2 B11 -103.0(3) . . . . ?
C1 B4 B5 B6 34.5(3) . . . . ?
C1 B4 B5 B9 134.8(3) . . . . ?
C1 B4 B5 B10 97.3(3) . . . . ?
C1 B4 B8 B3 40.2(3) . . . . ?
C1 B4 B8 B7 1.6(4) . . . . ?
C1 B4 B8 B9 -98.7(3) . . . . ?
C1 B4 B8 B12 -61.4(4) . . . . ?
C1 B4 B9 B5 -38.8(3) . . . . ?
C1 B4 B9 B8 99.3(3) . . . . ?
C1 B4 B9 B10 -1.2(4) . . . . ?
C1 B4 B9 B12 61.9(4) . . . . ?
C1 B5 B6 B10 134.9(3) . . . . ?
C1 B5 B6 B11 96.9(3) . . . . ?
C1 B5 B6 C2 35.7(3) . . . . ?
C1 B5 B9 B4 38.6(3) . . . . ?
C1 B5 B9 B8 1.2(4) . . . . ?
C1 B5 B9 B10 -99.5(3) . . . . ?
C1 B5 B9 B12 -62.4(4) . . . . ?
C1 B5 B10 B6 -39.1(3) . . . . ?
C1 B5 B10 B9 98.3(3) . . . . ?
C1 B5 B10 B11 -1.9(4) . . . . ?
C1 B5 B10 B12 60.9(4) . . . . ?
C1 B6 B10 B5 39.0(3) . . . . ?
C1 B6 B10 B9 1.2(4) . . . . ?
C1 B6 B10 B11 -99.1(3) . . . . ?
C1 B6 B10 B12 -62.2(4) . . . . ?
C1 B6 B11 B7 -1.6(4) . . . . ?
C1 B6 B11 B10 99.7(3) . . . . ?
C1 B6 B11 B12 62.4(4) . . . . ?
C1 B6 B11 C2 -34.8(3) . . . . ?
C1 B6 C2 B3 33.5(3) . . . . ?
C1 B6 C2 B7 103.3(3) . . . . ?
C1 B6 C2 B11 139.3(3) . . . . ?
C1 C3 C4 C11 175.3(4) . . . . ?
C1 C3 C5 O1 -69.6(5) . . . . ?
C1 C3 C5 O2 109.9(4) . . . . ?
C2 B3 B4 B5 -1.5(4) . . . . ?
C2 B3 B4 B8 98.8(3) . . . . ?
C2 B3 B4 B9 61.9(4) . . . . ?
C2 B3 B4 C1 -35.3(2) . . . . ?
C2 B3 B7 B8 -132.9(3) . . . . ?
C2 B3 B7 B11 -32.5(3) . . . . ?
C2 B3 B7 B12 -95.9(3) . . . . ?
C2 B3 B8 B4 -97.3(3) . . . . ?
C2 B3 B8 B7 39.9(3) . . . . ?
C2 B3 B8 B9 -60.3(4) . . . . ?
C2 B3 B8 B12 3.3(4) . . . . ?
C2 B3 C1 B4 137.6(3) . . . . ?
C2 B3 C1 B5 100.5(3) . . . . ?
C2 B3 C1 B6 32.1(3) . . . . ?
C2 B3 C1 C3 -107.2(3) . . . . ?
C2 B6 B10 B5 99.1(3) . . . . ?
C2 B6 B10 B9 61.3(4) . . . . ?
C2 B6 B10 B11 -39.0(3) . . . . ?
C2 B6 B10 B12 -2.1(4) . . . . ?
C2 B6 B11 B7 33.3(3) . . . . ?
C2 B6 B11 B10 134.5(3) . . . . ?
C2 B6 B11 B12 97.2(3) . . . . ?
C2 B6 C1 B3 -32.2(3) . . . . ?
C2 B6 C1 B4 -100.5(3) . . . . ?
C2 B6 C1 B5 -138.2(3) . . . . ?
C2 B6 C1 C3 107.3(3) . . . . ?
C2 B7 B8 B3 -40.4(3) . . . . ?
C2 B7 B8 B4 -1.6(4) . . . . ?
C2 B7 B8 B9 61.8(4) . . . . ?
C2 B7 B8 B12 98.6(3) . . . . ?
C2 B7 B11 B6 -33.2(3) . . . . ?
C2 B7 B11 B10 -96.7(3) . . . . ?
C2 B7 B11 B12 -133.7(3) . . . . ?
C2 B7 B12 B8 -98.1(3) . . . . ?
C2 B7 B12 B9 -61.3(4) . . . . ?
C2 B7 B12 B10 2.4(4) . . . . ?
C2 B7 B12 B11 39.4(3) . . . . ?
C2 B11 B12 B7 -40.0(3) . . . . ?
C2 B11 B12 B8 -2.3(4) . . . . ?
C2 B11 B12 B9 60.9(4) . . . . ?
C2 B11 B12 B10 99.0(3) . . . . ?
C2 C1 C3 C4 -137.0(4) . . . . ?
C2 C1 C3 C5 40.8(5) . . . . ?
C3 C1 C2 B3 107.2(4) . . . . ?
C3 C1 C2 B6 -107.0(4) . . . . ?
C3 C1 C2 B7 146.4(3) . . . . ?
C3 C1 C2 B11 -145.5(3) . . . . ?
C3 C4 C11 S1 -13.8(6) . . . . ?
C3 C4 C11 C12 167.8(4) . . . . ?
C4 C3 C5 O1 108.2(5) . . . . ?
C4 C3 C5 O2 -72.3(5) . . . . ?
C4 C11 C12 C13 177.6(4) . . . . ?
C5 O2 C6 C7 173.0(3) . . . . ?
C5 C3 C4 C11 -2.4(6) . . . . ?
C6 O2 C5 O1 -4.1(5) . . . . ?
C6 O2 C5 C3 176.3(3) . . . . ?
C11 S1 C14 C13 0.0(3) . . . . ?
C11 C12 C13 C14 1.0(5) . . . . ?
C12 C13 C14 S1 -0.5(5) . . . . ?
C14 S1 C11 C4 -178.0(4) . . . . ?
C14 S1 C11 C12 0.6(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2015-07-07
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cpd3p_zheng7cult
_database_code_depnum_ccdc_archive 'CCDC 1432254'
_audit_update_record             
;
2015-10-20 deposited with the CCDC.
2016-08-02 downloaded from the CCDC.
;
_audit_creation_date             2015-09-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C11 H20 B10 O2 S'
_chemical_formula_sum            'C11 H20 B10 O2 S'
_chemical_formula_weight         324.43
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C2 B10 C8 S1 H10 O2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.1171(3)
_cell_length_b                   7.06182(11)
_cell_length_c                   17.8292(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.1015(18)
_cell_angle_gamma                90.00
_cell_volume                     1749.88(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4288
_cell_measurement_temperature    99.95(19)
_cell_measurement_theta_max      75.4150
_cell_measurement_theta_min      5.0260
_exptl_absorpt_coefficient_mu    1.599
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54318
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9374
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         67.50
_diffrn_reflns_theta_min         4.39
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.95(19)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3587
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   33.00  103.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -94.0000 -120.0000 70

#__ type_ start__ end____ width___ exp.time_
  2 omega  -33.00   70.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       40.8828  -57.0000  -60.0000 103

#__ type_ start__ end____ width___ exp.time_
  3 omega   50.00  122.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703 -125.0000 -180.0000 72

#__ type_ start__ end____ width___ exp.time_
  4 omega   55.00   84.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -30.0000 -180.0000 29

#__ type_ start__ end____ width___ exp.time_
  5 omega   32.00  103.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -94.0000  -60.0000 71

#__ type_ start__ end____ width___ exp.time_
  6 omega   32.00  144.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -77.0000  -30.0000 112

#__ type_ start__ end____ width___ exp.time_
  7 omega   80.00  173.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   61.0000  120.0000 93

#__ type_ start__ end____ width___ exp.time_
  8 omega   96.00  178.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  125.0000  -60.0000 82

#__ type_ start__ end____ width___ exp.time_
  9 omega   49.00  176.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   15.0000   90.0000 127

#__ type_ start__ end____ width___ exp.time_
 10 omega   33.00   69.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -30.0000  150.0000 36

#__ type_ start__ end____ width___ exp.time_
 11 omega  -38.00   66.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       40.8828  -77.0000 -150.0000 104

#__ type_ start__ end____ width___ exp.time_
 12 omega -108.00   -7.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8828  -77.0000   90.0000 101
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0769538000
_diffrn_orient_matrix_UB_12      0.1347513000
_diffrn_orient_matrix_UB_13      0.0211967000
_diffrn_orient_matrix_UB_21      -0.0437750000
_diffrn_orient_matrix_UB_22      0.0221794000
_diffrn_orient_matrix_UB_23      -0.0849611000
_diffrn_orient_matrix_UB_31      -0.0667593000
_diffrn_orient_matrix_UB_32      -0.1701028000
_diffrn_orient_matrix_UB_33      0.0056693000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           0.80
_diffrn_source_power             0.040
_diffrn_source_target            Cu
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_source_voltage           50
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                2660
_reflns_number_total             3122
_reflns_odcompleteness_completeness 99.08
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.254
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3122
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0378
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0606P)²+0.4372P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0967
_refine_ls_wR_factor_ref         0.1019
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4A), C12(H12A), C13(H13), C14(H14)
2.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C)
2.d Boron cage BH refined with riding coordinates:
 B3(H3), B4(H4), B5(H5), B6(H6), B7(H7), B8(H8), B9(H9), B10(H10), B11(H11),
 B12(H12), C2(H2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
S1 S 0.31738(3) 0.51075(6) 0.85529(2) 0.02475(14) Uani 1 d . . .
O1 O 0.46345(8) 0.6298(2) 0.55726(7) 0.0314(3) Uani 1 d . . .
O2 O 0.38656(7) 0.86397(15) 0.60749(6) 0.0182(2) Uani 1 d . . .
B3 B 0.24405(13) 0.3049(2) 0.46243(10) 0.0184(4) Uani 1 d . . .
H3 H 0.2694 0.1839 0.5014 0.022 Uiso 1 calc . . R
B4 B 0.13869(13) 0.4375(3) 0.46929(11) 0.0197(4) Uani 1 d . . .
H4 H 0.0935 0.4026 0.5132 0.024 Uiso 1 calc . . R
B5 B 0.15606(13) 0.6767(2) 0.44233(10) 0.0199(4) Uani 1 d . . .
H5 H 0.1223 0.7982 0.4682 0.024 Uiso 1 calc . . R
B6 B 0.27281(13) 0.6939(2) 0.41891(10) 0.0191(4) Uani 1 d . . .
H6 H 0.3171 0.8259 0.4297 0.023 Uiso 1 calc . . R
B7 B 0.25940(13) 0.3071(2) 0.36569(10) 0.0196(4) Uani 1 d . . .
H7 H 0.2946 0.1860 0.3407 0.024 Uiso 1 calc . . R
B8 B 0.14263(13) 0.2889(3) 0.38915(11) 0.0208(4) Uani 1 d . . .
H8 H 0.0993 0.1555 0.3793 0.025 Uiso 1 calc . . R
B9 B 0.08815(13) 0.5178(3) 0.37648(11) 0.0215(4) Uani 1 d . . .
H9 H 0.0086 0.5347 0.3581 0.026 Uiso 1 calc . . R
B10 B 0.17168(14) 0.6777(3) 0.34532(11) 0.0217(4) Uani 1 d . . .
H10 H 0.1477 0.7999 0.3065 0.026 Uiso 1 calc . . R
B11 B 0.27760(14) 0.5457(3) 0.33927(10) 0.0211(4) Uani 1 d . . .
H11 H 0.3251 0.5806 0.2971 0.025 Uiso 1 calc . . R
B12 B 0.16328(13) 0.4380(3) 0.31218(10) 0.0207(4) Uani 1 d . . .
H12 H 0.1336 0.4029 0.2513 0.025 Uiso 1 calc . . R
C1 C 0.24951(11) 0.5426(2) 0.48971(9) 0.0151(3) Uani 1 d . . .
C2 C 0.31721(11) 0.4669(2) 0.42919(9) 0.0167(3) Uani 1 d . . .
H2 H 0.3966 0.4498 0.4484 0.020 Uiso 1 calc . . R
C3 C 0.29934(11) 0.5853(2) 0.56957(9) 0.0161(3) Uani 1 d . . .
C4 C 0.26477(11) 0.5207(2) 0.63002(9) 0.0174(3) Uani 1 d . . .
H4A H 0.2044 0.4578 0.6192 0.021 Uiso 1 calc . . R
C5 C 0.39178(11) 0.6929(2) 0.57702(9) 0.0179(3) Uani 1 d . . .
C6 C 0.47586(12) 0.9747(3) 0.61756(11) 0.0271(4) Uani 1 d . . .
H6A H 0.4981 0.9889 0.5682 0.033 Uiso 1 calc . . R
H6B H 0.5269 0.9098 0.6536 0.033 Uiso 1 calc . . R
C7 C 0.45540(14) 1.1640(3) 0.64799(14) 0.0395(5) Uani 1 d . . .
H7A H 0.3997 1.2205 0.6151 0.059 Uiso 1 calc . . GR
H7B H 0.5115 1.2464 0.6493 0.059 Uiso 1 calc . . GR
H7C H 0.4415 1.1497 0.6997 0.059 Uiso 1 calc . . GR
C11 C 0.30795(11) 0.5346(2) 0.71063(9) 0.0178(3) Uani 1 d . . .
C12 C 0.25314(12) 0.4911(2) 0.76519(9) 0.0211(3) Uani 1 d . . .
H12A H 0.1874 0.4546 0.7539 0.025 Uiso 1 calc . . R
C13 C 0.41892(12) 0.5748(2) 0.82269(10) 0.0222(3) Uani 1 d . . .
H13 H 0.4785 0.6023 0.8547 0.027 Uiso 1 calc . . R
C14 C 0.40430(12) 0.5819(2) 0.74431(9) 0.0215(3) Uani 1 d . . .
H14 H 0.4529 0.6145 0.7159 0.026 Uiso 1 calc . . R


_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
S1 C12 1.7062(17) . ?
S1 C13 1.6998(17) . ?
O1 C5 1.213(2) . ?
O2 C5 1.3318(19) . ?
O2 C6 1.4675(19) . ?
B3 B4 1.780(2) . ?
B3 B7 1.776(2) . ?
B3 B8 1.764(2) . ?
B3 C1 1.746(2) . ?
B3 C2 1.715(2) . ?
B4 B5 1.785(3) . ?
B4 B8 1.781(3) . ?
B4 B9 1.776(3) . ?
B4 C1 1.712(2) . ?
B5 B6 1.774(2) . ?
B5 B9 1.778(3) . ?
B5 B10 1.782(3) . ?
B5 C1 1.720(2) . ?
B6 B10 1.765(3) . ?
B6 B11 1.775(3) . ?
B6 C1 1.729(2) . ?
B6 C2 1.719(2) . ?
B7 B8 1.775(3) . ?
B7 B11 1.780(3) . ?
B7 B12 1.776(3) . ?
B7 C2 1.702(2) . ?
B8 B9 1.788(2) . ?
B8 B12 1.794(3) . ?
B9 B10 1.790(3) . ?
B9 B12 1.784(3) . ?
B10 B11 1.782(3) . ?
B10 B12 1.790(3) . ?
B11 B12 1.773(3) . ?
B11 C2 1.696(2) . ?
C1 C2 1.651(2) . ?
C1 C3 1.504(2) . ?
C3 C4 1.339(2) . ?
C3 C5 1.496(2) . ?
C4 C11 1.463(2) . ?
C6 C7 1.490(3) . ?
C11 C12 1.380(2) . ?
C11 C14 1.427(2) . ?
C13 C14 1.377(2) . ?

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
C13 S1 C12 92.32(8) . . ?
C5 O2 C6 115.18(12) . . ?
B7 B3 B4 107.94(12) . . ?
B8 B3 B4 60.34(10) . . ?
B8 B3 B7 60.19(10) . . ?
C1 B3 B4 58.10(9) . . ?
C1 B3 B7 104.78(12) . . ?
C1 B3 B8 104.97(12) . . ?
C2 B3 B4 103.52(12) . . ?
C2 B3 B7 58.34(9) . . ?
C2 B3 B8 104.27(12) . . ?
C2 B3 C1 56.96(9) . . ?
B3 B4 B5 108.88(12) . . ?
B3 B4 B8 59.40(10) . . ?
B8 B4 B5 108.45(13) . . ?
B9 B4 B3 107.95(13) . . ?
B9 B4 B5 59.90(10) . . ?
B9 B4 B8 60.34(10) . . ?
C1 B4 B3 59.96(9) . . ?
C1 B4 B5 58.89(9) . . ?
C1 B4 B8 105.67(12) . . ?
C1 B4 B9 105.20(12) . . ?
B6 B5 B4 107.78(12) . . ?
B6 B5 B9 107.66(12) . . ?
B6 B5 B10 59.53(10) . . ?
B9 B5 B4 59.80(10) . . ?
B9 B5 B10 60.38(10) . . ?
B10 B5 B4 108.14(12) . . ?
C1 B5 B4 58.44(9) . . ?
C1 B5 B6 59.28(9) . . ?
C1 B5 B9 104.78(12) . . ?
C1 B5 B10 105.31(12) . . ?
B5 B6 B11 108.38(13) . . ?
B10 B6 B5 60.45(10) . . ?
B10 B6 B11 60.43(10) . . ?
C1 B6 B5 58.82(9) . . ?
C1 B6 B10 105.67(12) . . ?
C1 B6 B11 104.97(12) . . ?
C2 B6 B5 104.33(12) . . ?
C2 B6 B10 104.54(12) . . ?
C2 B6 B11 58.06(9) . . ?
C2 B6 C1 57.21(9) . . ?
B3 B7 B11 108.25(12) . . ?
B8 B7 B3 59.59(10) . . ?
B8 B7 B11 108.30(12) . . ?
B8 B7 B12 60.69(10) . . ?
B12 B7 B3 108.33(12) . . ?
B12 B7 B11 59.81(10) . . ?
C2 B7 B3 59.06(9) . . ?
C2 B7 B8 104.36(12) . . ?
C2 B7 B11 58.25(10) . . ?
C2 B7 B12 104.13(12) . . ?
B3 B8 B4 60.26(10) . . ?
B3 B8 B7 60.22(10) . . ?
B3 B8 B9 108.11(12) . . ?
B3 B8 B12 108.01(12) . . ?
B4 B8 B9 59.69(10) . . ?
B4 B8 B12 107.45(13) . . ?
B7 B8 B4 107.89(12) . . ?
B7 B8 B9 107.54(13) . . ?
B7 B8 B12 59.66(10) . . ?
B9 B8 B12 59.76(10) . . ?
B4 B9 B5 60.30(10) . . ?
B4 B9 B8 59.97(10) . . ?
B4 B9 B10 108.17(12) . . ?
B4 B9 B12 108.10(12) . . ?
B5 B9 B8 108.49(12) . . ?
B5 B9 B10 59.91(10) . . ?
B5 B9 B12 108.13(13) . . ?
B8 B9 B10 108.51(13) . . ?
B12 B9 B8 60.29(10) . . ?
B12 B9 B10 60.11(10) . . ?
B5 B10 B9 59.71(10) . . ?
B5 B10 B12 107.72(13) . . ?
B6 B10 B5 60.02(10) . . ?
B6 B10 B9 107.53(13) . . ?
B6 B10 B11 60.06(10) . . ?
B6 B10 B12 107.75(12) . . ?
B9 B10 B12 59.79(10) . . ?
B11 B10 B5 107.75(13) . . ?
B11 B10 B9 107.12(13) . . ?
B11 B10 B12 59.52(10) . . ?
B6 B11 B7 108.60(12) . . ?
B6 B11 B10 59.51(10) . . ?
B7 B11 B10 108.52(13) . . ?
B12 B11 B6 108.07(13) . . ?
B12 B11 B7 59.96(10) . . ?
B12 B11 B10 60.48(10) . . ?
C2 B11 B6 59.33(9) . . ?
C2 B11 B7 58.57(10) . . ?
C2 B11 B10 104.80(12) . . ?
C2 B11 B12 104.49(13) . . ?
B7 B12 B8 59.64(10) . . ?
B7 B12 B9 107.68(13) . . ?
B7 B12 B10 108.36(12) . . ?
B9 B12 B8 59.95(10) . . ?
B9 B12 B10 60.10(10) . . ?
B10 B12 B8 108.24(12) . . ?
B11 B12 B7 60.23(10) . . ?
B11 B12 B8 107.80(13) . . ?
B11 B12 B9 107.75(12) . . ?
B11 B12 B10 60.00(10) . . ?
B4 C1 B3 61.94(10) . . ?
B4 C1 B5 62.67(10) . . ?
B4 C1 B6 113.36(12) . . ?
B5 C1 B3 113.58(12) . . ?
B5 C1 B6 61.90(10) . . ?
B6 C1 B3 113.31(12) . . ?
C2 C1 B3 60.59(9) . . ?
C2 C1 B4 109.43(12) . . ?
C2 C1 B5 109.84(12) . . ?
C2 C1 B6 61.11(9) . . ?
C3 C1 B3 116.55(12) . . ?
C3 C1 B4 123.12(13) . . ?
C3 C1 B5 123.07(12) . . ?
C3 C1 B6 116.75(12) . . ?
C3 C1 C2 117.09(12) . . ?
B3 C2 B6 115.37(12) . . ?
B7 C2 B3 62.61(10) . . ?
B7 C2 B6 115.09(12) . . ?
B11 C2 B3 115.25(12) . . ?
B11 C2 B6 62.61(10) . . ?
B11 C2 B7 63.18(10) . . ?
C1 C2 B3 62.45(9) . . ?
C1 C2 B6 61.68(9) . . ?
C1 C2 B7 112.61(12) . . ?
C1 C2 B11 112.27(12) . . ?
C4 C3 C1 121.20(14) . . ?
C4 C3 C5 122.49(14) . . ?
C5 C3 C1 116.22(13) . . ?
C3 C4 C11 128.33(15) . . ?
O1 C5 O2 124.09(15) . . ?
O1 C5 C3 123.13(15) . . ?
O2 C5 C3 112.78(13) . . ?
O2 C6 C7 107.79(14) . . ?
C12 C11 C4 119.29(15) . . ?
C12 C11 C14 111.50(15) . . ?
C14 C11 C4 129.17(15) . . ?
C11 C12 S1 112.00(13) . . ?
C14 C13 S1 111.80(13) . . ?
C13 C14 C11 112.38(15) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C13 C14 C11 0.25(18) . . . . ?
B3 B4 B5 B6 -0.23(17) . . . . ?
B3 B4 B5 B9 100.26(14) . . . . ?
B3 B4 B5 B10 62.68(16) . . . . ?
B3 B4 B5 C1 -34.48(11) . . . . ?
B3 B4 B8 B7 -38.22(12) . . . . ?
B3 B4 B8 B9 -138.49(13) . . . . ?
B3 B4 B8 B12 -101.17(13) . . . . ?
B3 B4 B9 B5 -101.85(13) . . . . ?
B3 B4 B9 B8 36.85(12) . . . . ?
B3 B4 B9 B10 -64.47(15) . . . . ?
B3 B4 B9 B12 -0.87(17) . . . . ?
B3 B4 C1 B5 141.77(13) . . . . ?
B3 B4 C1 B6 104.97(13) . . . . ?
B3 B4 C1 C2 38.90(11) . . . . ?
B3 B4 C1 C3 -104.89(15) . . . . ?
B3 B7 B8 B4 38.24(12) . . . . ?
B3 B7 B8 B9 101.23(13) . . . . ?
B3 B7 B8 B12 138.39(13) . . . . ?
B3 B7 B11 B6 -0.45(17) . . . . ?
B3 B7 B11 B10 -63.59(16) . . . . ?
B3 B7 B11 B12 -101.02(14) . . . . ?
B3 B7 B11 C2 32.77(12) . . . . ?
B3 B7 B12 B8 -37.11(12) . . . . ?
B3 B7 B12 B9 0.16(16) . . . . ?
B3 B7 B12 B10 63.71(16) . . . . ?
B3 B7 B12 B11 100.89(13) . . . . ?
B3 B7 C2 B6 -106.87(13) . . . . ?
B3 B7 C2 B11 -143.17(13) . . . . ?
B3 B7 C2 C1 -38.73(12) . . . . ?
B3 B8 B9 B4 -37.26(12) . . . . ?
B3 B8 B9 B5 -0.07(17) . . . . ?
B3 B8 B9 B10 63.48(16) . . . . ?
B3 B8 B9 B12 100.71(14) . . . . ?
B3 B8 B12 B7 37.31(12) . . . . ?
B3 B8 B12 B9 -100.88(13) . . . . ?
B3 B8 B12 B10 -63.72(15) . . . . ?
B3 B8 B12 B11 -0.28(16) . . . . ?
B3 C1 C2 B6 146.10(12) . . . . ?
B3 C1 C2 B7 38.80(12) . . . . ?
B3 C1 C2 B11 107.84(14) . . . . ?
B3 C1 C3 C4 -63.67(18) . . . . ?
B3 C1 C3 C5 112.81(15) . . . . ?
B4 B3 B7 B8 -38.29(12) . . . . ?
B4 B3 B7 B11 62.65(15) . . . . ?
B4 B3 B7 B12 -0.69(16) . . . . ?
B4 B3 B7 C2 95.11(13) . . . . ?
B4 B3 B8 B7 137.28(13) . . . . ?
B4 B3 B8 B9 37.02(12) . . . . ?
B4 B3 B8 B12 100.22(13) . . . . ?
B4 B3 C1 B5 -36.85(12) . . . . ?
B4 B3 C1 B6 -105.05(14) . . . . ?
B4 B3 C1 C2 -137.17(13) . . . . ?
B4 B3 C1 C3 115.20(14) . . . . ?
B4 B3 C2 B6 3.50(16) . . . . ?
B4 B3 C2 B7 -102.93(13) . . . . ?
B4 B3 C2 B11 -66.68(15) . . . . ?
B4 B3 C2 C1 36.41(11) . . . . ?
B4 B5 B6 B10 100.99(13) . . . . ?
B4 B5 B6 B11 62.82(16) . . . . ?
B4 B5 B6 C1 -33.91(11) . . . . ?
B4 B5 B6 C2 2.19(16) . . . . ?
B4 B5 B9 B8 -37.05(12) . . . . ?
B4 B5 B9 B10 -138.19(13) . . . . ?
B4 B5 B9 B12 -100.93(13) . . . . ?
B4 B5 B10 B6 -100.37(13) . . . . ?
B4 B5 B10 B9 37.32(12) . . . . ?
B4 B5 B10 B11 -62.52(16) . . . . ?
B4 B5 B10 B12 0.30(17) . . . . ?
B4 B5 C1 B3 36.57(12) . . . . ?
B4 B5 C1 B6 141.43(13) . . . . ?
B4 B5 C1 C2 102.22(13) . . . . ?
B4 B5 C1 C3 -113.42(16) . . . . ?
B4 B8 B9 B5 37.20(12) . . . . ?
B4 B8 B9 B10 100.74(14) . . . . ?
B4 B8 B9 B12 137.98(13) . . . . ?
B4 B8 B12 B7 100.91(13) . . . . ?
B4 B8 B12 B9 -37.29(12) . . . . ?
B4 B8 B12 B10 -0.12(17) . . . . ?
B4 B8 B12 B11 63.32(15) . . . . ?
B4 B9 B10 B5 -37.55(12) . . . . ?
B4 B9 B10 B6 0.14(17) . . . . ?
B4 B9 B10 B11 63.37(16) . . . . ?
B4 B9 B10 B12 100.86(13) . . . . ?
B4 B9 B12 B7 0.44(17) . . . . ?
B4 B9 B12 B8 37.57(12) . . . . ?
B4 B9 B12 B10 -100.99(14) . . . . ?
B4 B9 B12 B11 -63.13(16) . . . . ?
B4 C1 C2 B3 -39.51(12) . . . . ?
B4 C1 C2 B6 106.59(13) . . . . ?
B4 C1 C2 B7 -0.71(17) . . . . ?
B4 C1 C2 B11 68.33(15) . . . . ?
B4 C1 C3 C4 8.8(2) . . . . ?
B4 C1 C3 C5 -174.76(13) . . . . ?
B5 B4 B8 B3 101.48(13) . . . . ?
B5 B4 B8 B7 63.25(15) . . . . ?
B5 B4 B8 B9 -37.01(12) . . . . ?
B5 B4 B8 B12 0.31(16) . . . . ?
B5 B4 B9 B8 138.70(13) . . . . ?
B5 B4 B9 B10 37.38(12) . . . . ?
B5 B4 B9 B12 100.99(14) . . . . ?
B5 B4 C1 B3 -141.77(13) . . . . ?
B5 B4 C1 B6 -36.81(12) . . . . ?
B5 B4 C1 C2 -102.87(13) . . . . ?
B5 B4 C1 C3 113.34(15) . . . . ?
B5 B6 B10 B9 -37.55(12) . . . . ?
B5 B6 B10 B11 -137.59(13) . . . . ?
B5 B6 B10 B12 -100.62(14) . . . . ?
B5 B6 B11 B7 -62.82(16) . . . . ?
B5 B6 B11 B10 38.19(12) . . . . ?
B5 B6 B11 B12 0.71(17) . . . . ?
B5 B6 B11 C2 -95.75(13) . . . . ?
B5 B6 C1 B3 105.28(13) . . . . ?
B5 B6 C1 B4 37.11(12) . . . . ?
B5 B6 C1 C2 137.22(12) . . . . ?
B5 B6 C1 C3 -115.05(14) . . . . ?
B5 B6 C2 B3 -3.66(16) . . . . ?
B5 B6 C2 B7 66.44(15) . . . . ?
B5 B6 C2 B11 102.96(13) . . . . ?
B5 B6 C2 C1 -36.85(11) . . . . ?
B5 B9 B10 B6 37.69(12) . . . . ?
B5 B9 B10 B11 100.93(14) . . . . ?
B5 B9 B10 B12 138.42(13) . . . . ?
B5 B9 B12 B7 64.25(16) . . . . ?
B5 B9 B12 B8 101.38(14) . . . . ?
B5 B9 B12 B10 -37.18(12) . . . . ?
B5 B9 B12 B11 0.68(17) . . . . ?
B5 B10 B11 B6 -37.83(12) . . . . ?
B5 B10 B11 B7 63.30(16) . . . . ?
B5 B10 B11 B12 100.51(14) . . . . ?
B5 B10 B11 C2 2.00(16) . . . . ?
B5 B10 B12 B7 -63.28(16) . . . . ?
B5 B10 B12 B8 -0.11(17) . . . . ?
B5 B10 B12 B9 36.99(12) . . . . ?
B5 B10 B12 B11 -100.56(14) . . . . ?
B5 C1 C2 B3 -106.54(13) . . . . ?
B5 C1 C2 B6 39.56(12) . . . . ?
B5 C1 C2 B7 -67.74(15) . . . . ?
B5 C1 C2 B11 1.30(16) . . . . ?
B5 C1 C3 C4 85.50(19) . . . . ?
B5 C1 C3 C5 -98.02(17) . . . . ?
B6 B5 B9 B4 100.69(13) . . . . ?
B6 B5 B9 B8 63.63(16) . . . . ?
B6 B5 B9 B10 -37.51(12) . . . . ?
B6 B5 B9 B12 -0.24(17) . . . . ?
B6 B5 B10 B9 137.69(13) . . . . ?
B6 B5 B10 B11 37.85(12) . . . . ?
B6 B5 B10 B12 100.67(13) . . . . ?
B6 B5 C1 B3 -104.86(13) . . . . ?
B6 B5 C1 B4 -141.43(13) . . . . ?
B6 B5 C1 C2 -39.21(11) . . . . ?
B6 B5 C1 C3 105.15(15) . . . . ?
B6 B10 B11 B7 101.13(14) . . . . ?
B6 B10 B11 B12 138.34(13) . . . . ?
B6 B10 B11 C2 39.84(11) . . . . ?
B6 B10 B12 B7 0.07(17) . . . . ?
B6 B10 B12 B8 63.24(16) . . . . ?
B6 B10 B12 B9 100.34(14) . . . . ?
B6 B10 B12 B11 -37.21(12) . . . . ?
B6 B11 B12 B7 -101.47(13) . . . . ?
B6 B11 B12 B8 -64.15(15) . . . . ?
B6 B11 B12 B9 -0.86(17) . . . . ?
B6 B11 B12 B10 37.05(12) . . . . ?
B6 B11 C2 B3 106.81(14) . . . . ?
B6 B11 C2 B7 142.86(13) . . . . ?
B6 B11 C2 C1 37.88(12) . . . . ?
B6 C1 C2 B3 -146.10(12) . . . . ?
B6 C1 C2 B7 -107.30(14) . . . . ?
B6 C1 C2 B11 -38.26(12) . . . . ?
B6 C1 C3 C4 157.97(14) . . . . ?
B6 C1 C3 C5 -25.54(18) . . . . ?
B7 B3 B4 B5 -62.52(15) . . . . ?
B7 B3 B4 B8 38.22(12) . . . . ?
B7 B3 B4 B9 0.96(16) . . . . ?
B7 B3 B4 C1 -96.57(13) . . . . ?
B7 B3 B8 B4 -137.28(13) . . . . ?
B7 B3 B8 B9 -100.27(14) . . . . ?
B7 B3 B8 B12 -37.07(11) . . . . ?
B7 B3 C1 B4 102.17(13) . . . . ?
B7 B3 C1 B5 65.32(15) . . . . ?
B7 B3 C1 B6 -2.87(16) . . . . ?
B7 B3 C1 C2 -34.99(11) . . . . ?
B7 B3 C1 C3 -142.62(13) . . . . ?
B7 B3 C2 B6 106.43(14) . . . . ?
B7 B3 C2 B11 36.26(13) . . . . ?
B7 B3 C2 C1 139.35(12) . . . . ?
B7 B8 B9 B4 -100.86(13) . . . . ?
B7 B8 B9 B5 -63.67(16) . . . . ?
B7 B8 B9 B10 -0.12(16) . . . . ?
B7 B8 B9 B12 37.11(12) . . . . ?
B7 B8 B12 B9 -138.20(13) . . . . ?
B7 B8 B12 B10 -101.03(13) . . . . ?
B7 B8 B12 B11 -37.59(12) . . . . ?
B7 B11 B12 B8 37.33(12) . . . . ?
B7 B11 B12 B9 100.62(14) . . . . ?
B7 B11 B12 B10 138.52(13) . . . . ?
B7 B11 C2 B3 -36.04(12) . . . . ?
B7 B11 C2 B6 -142.86(13) . . . . ?
B7 B11 C2 C1 -104.98(13) . . . . ?
B8 B3 B4 B5 -100.74(14) . . . . ?
B8 B3 B4 B9 -37.26(12) . . . . ?
B8 B3 B4 C1 -134.79(13) . . . . ?
B8 B3 B7 B11 100.94(14) . . . . ?
B8 B3 B7 B12 37.60(12) . . . . ?
B8 B3 B7 C2 133.40(13) . . . . ?
B8 B3 C1 B4 39.67(12) . . . . ?
B8 B3 C1 B5 2.82(16) . . . . ?
B8 B3 C1 B6 -65.37(15) . . . . ?
B8 B3 C1 C2 -97.50(13) . . . . ?
B8 B3 C1 C3 154.88(13) . . . . ?
B8 B3 C2 B6 65.86(15) . . . . ?
B8 B3 C2 B7 -40.58(11) . . . . ?
B8 B3 C2 B11 -4.32(16) . . . . ?
B8 B3 C2 C1 98.77(12) . . . . ?
B8 B4 B5 B6 -63.29(15) . . . . ?
B8 B4 B5 B9 37.20(12) . . . . ?
B8 B4 B5 B10 -0.38(17) . . . . ?
B8 B4 B5 C1 -97.54(13) . . . . ?
B8 B4 B9 B5 -138.70(13) . . . . ?
B8 B4 B9 B10 -101.32(14) . . . . ?
B8 B4 B9 B12 -37.71(12) . . . . ?
B8 B4 C1 B3 -39.38(11) . . . . ?
B8 B4 C1 B5 102.39(13) . . . . ?
B8 B4 C1 B6 65.59(15) . . . . ?
B8 B4 C1 C2 -0.48(16) . . . . ?
B8 B4 C1 C3 -144.27(14) . . . . ?
B8 B7 B11 B6 62.66(16) . . . . ?
B8 B7 B11 B10 -0.48(17) . . . . ?
B8 B7 B11 B12 -37.92(12) . . . . ?
B8 B7 B11 C2 95.88(13) . . . . ?
B8 B7 B12 B9 37.27(12) . . . . ?
B8 B7 B12 B10 100.82(14) . . . . ?
B8 B7 B12 B11 138.01(13) . . . . ?
B8 B7 C2 B3 40.30(11) . . . . ?
B8 B7 C2 B6 -66.57(15) . . . . ?
B8 B7 C2 B11 -102.87(13) . . . . ?
B8 B7 C2 C1 1.57(16) . . . . ?
B8 B9 B10 B5 -101.10(13) . . . . ?
B8 B9 B10 B6 -63.41(16) . . . . ?
B8 B9 B10 B11 -0.17(17) . . . . ?
B8 B9 B10 B12 37.32(12) . . . . ?
B8 B9 B12 B7 -37.13(12) . . . . ?
B8 B9 B12 B10 -138.56(13) . . . . ?
B8 B9 B12 B11 -100.70(13) . . . . ?
B9 B4 B5 B6 -100.49(13) . . . . ?
B9 B4 B5 B10 -37.58(12) . . . . ?
B9 B4 B5 C1 -134.74(13) . . . . ?
B9 B4 B8 B3 138.49(13) . . . . ?
B9 B4 B8 B7 100.26(14) . . . . ?
B9 B4 B8 B12 37.32(12) . . . . ?
B9 B4 C1 B3 -102.22(13) . . . . ?
B9 B4 C1 B5 39.55(11) . . . . ?
B9 B4 C1 B6 2.74(16) . . . . ?
B9 B4 C1 C2 -63.32(14) . . . . ?
B9 B4 C1 C3 152.89(13) . . . . ?
B9 B5 B6 B10 37.88(12) . . . . ?
B9 B5 B6 B11 -0.29(16) . . . . ?
B9 B5 B6 C1 -97.02(13) . . . . ?
B9 B5 B6 C2 -60.92(15) . . . . ?
B9 B5 B10 B6 -137.69(13) . . . . ?
B9 B5 B10 B11 -99.84(14) . . . . ?
B9 B5 B10 B12 -37.02(12) . . . . ?
B9 B5 C1 B3 -2.84(16) . . . . ?
B9 B5 C1 B4 -39.41(12) . . . . ?
B9 B5 C1 B6 102.02(13) . . . . ?
B9 B5 C1 C2 62.81(15) . . . . ?
B9 B5 C1 C3 -152.83(14) . . . . ?
B9 B8 B12 B7 138.20(13) . . . . ?
B9 B8 B12 B10 37.16(12) . . . . ?
B9 B8 B12 B11 100.61(13) . . . . ?
B9 B10 B11 B6 -100.73(14) . . . . ?
B9 B10 B11 B7 0.40(17) . . . . ?
B9 B10 B11 B12 37.61(12) . . . . ?
B9 B10 B11 C2 -60.90(15) . . . . ?
B9 B10 B12 B7 -100.27(14) . . . . ?
B9 B10 B12 B8 -37.10(12) . . . . ?
B9 B10 B12 B11 -137.55(13) . . . . ?
B10 B5 B6 B11 -38.17(12) . . . . ?
B10 B5 B6 C1 -134.90(12) . . . . ?
B10 B5 B6 C2 -98.80(12) . . . . ?
B10 B5 B9 B4 138.19(13) . . . . ?
B10 B5 B9 B8 101.14(14) . . . . ?
B10 B5 B9 B12 37.26(12) . . . . ?
B10 B5 C1 B3 -65.60(15) . . . . ?
B10 B5 C1 B4 -102.16(13) . . . . ?
B10 B5 C1 B6 39.27(11) . . . . ?
B10 B5 C1 C2 0.06(15) . . . . ?
B10 B5 C1 C3 144.41(14) . . . . ?
B10 B6 B11 B7 -101.00(14) . . . . ?
B10 B6 B11 B12 -37.47(12) . . . . ?
B10 B6 B11 C2 -133.93(13) . . . . ?
B10 B6 C1 B3 65.50(15) . . . . ?
B10 B6 C1 B4 -2.68(16) . . . . ?
B10 B6 C1 B5 -39.79(11) . . . . ?
B10 B6 C1 C2 97.44(12) . . . . ?
B10 B6 C1 C3 -154.84(12) . . . . ?
B10 B6 C2 B3 -66.30(15) . . . . ?
B10 B6 C2 B7 3.81(16) . . . . ?
B10 B6 C2 B11 40.32(12) . . . . ?
B10 B6 C2 C1 -99.48(13) . . . . ?
B10 B9 B12 B7 101.43(14) . . . . ?
B10 B9 B12 B8 138.56(13) . . . . ?
B10 B9 B12 B11 37.86(12) . . . . ?
B10 B11 B12 B7 -138.52(13) . . . . ?
B10 B11 B12 B8 -101.20(13) . . . . ?
B10 B11 B12 B9 -37.90(12) . . . . ?
B10 B11 C2 B3 66.88(16) . . . . ?
B10 B11 C2 B6 -39.93(12) . . . . ?
B10 B11 C2 B7 102.93(13) . . . . ?
B10 B11 C2 C1 -2.05(16) . . . . ?
B11 B6 B10 B5 137.59(13) . . . . ?
B11 B6 B10 B9 100.04(14) . . . . ?
B11 B6 B10 B12 36.97(12) . . . . ?
B11 B6 C1 B3 2.60(16) . . . . ?
B11 B6 C1 B4 -65.58(15) . . . . ?
B11 B6 C1 B5 -102.69(13) . . . . ?
B11 B6 C1 C2 34.54(11) . . . . ?
B11 B6 C1 C3 142.26(13) . . . . ?
B11 B6 C2 B3 -106.62(14) . . . . ?
B11 B6 C2 B7 -36.51(13) . . . . ?
B11 B6 C2 C1 -139.80(13) . . . . ?
B11 B7 B8 B3 -100.86(13) . . . . ?
B11 B7 B8 B4 -62.62(16) . . . . ?
B11 B7 B8 B9 0.37(16) . . . . ?
B11 B7 B8 B12 37.52(12) . . . . ?
B11 B7 B12 B8 -138.01(13) . . . . ?
B11 B7 B12 B9 -100.73(13) . . . . ?
B11 B7 B12 B10 -37.19(12) . . . . ?
B11 B7 C2 B3 143.17(13) . . . . ?
B11 B7 C2 B6 36.30(12) . . . . ?
B11 B7 C2 C1 104.44(14) . . . . ?
B11 B10 B12 B7 37.28(12) . . . . ?
B11 B10 B12 B8 100.46(14) . . . . ?
B11 B10 B12 B9 137.55(13) . . . . ?
B12 B7 B8 B3 -138.39(12) . . . . ?
B12 B7 B8 B4 -100.15(14) . . . . ?
B12 B7 B8 B9 -37.15(12) . . . . ?
B12 B7 B11 B6 100.57(14) . . . . ?
B12 B7 B11 B10 37.43(12) . . . . ?
B12 B7 B11 C2 133.80(13) . . . . ?
B12 B7 C2 B3 103.13(13) . . . . ?
B12 B7 C2 B6 -3.74(17) . . . . ?
B12 B7 C2 B11 -40.04(12) . . . . ?
B12 B7 C2 C1 64.40(15) . . . . ?
B12 B8 B9 B4 -137.98(13) . . . . ?
B12 B8 B9 B5 -100.78(14) . . . . ?
B12 B8 B9 B10 -37.24(12) . . . . ?
B12 B9 B10 B5 -138.42(13) . . . . ?
B12 B9 B10 B6 -100.72(13) . . . . ?
B12 B9 B10 B11 -37.49(12) . . . . ?
B12 B10 B11 B6 -138.34(13) . . . . ?
B12 B10 B11 B7 -37.21(12) . . . . ?
B12 B10 B11 C2 -98.51(13) . . . . ?
B12 B11 C2 B3 4.15(17) . . . . ?
B12 B11 C2 B6 -102.66(13) . . . . ?
B12 B11 C2 B7 40.19(11) . . . . ?
B12 B11 C2 C1 -64.78(15) . . . . ?
C1 B3 B4 B5 34.05(11) . . . . ?
C1 B3 B4 B8 134.79(13) . . . . ?
C1 B3 B4 B9 97.53(13) . . . . ?
C1 B3 B7 B8 -99.01(13) . . . . ?
C1 B3 B7 B11 1.93(16) . . . . ?
C1 B3 B7 B12 -61.42(15) . . . . ?
C1 B3 B7 C2 34.39(11) . . . . ?
C1 B3 B8 B4 -38.58(11) . . . . ?
C1 B3 B8 B7 98.70(12) . . . . ?
C1 B3 B8 B9 -1.57(16) . . . . ?
C1 B3 B8 B12 61.63(15) . . . . ?
C1 B3 C2 B6 -32.92(12) . . . . ?
C1 B3 C2 B7 -139.35(12) . . . . ?
C1 B3 C2 B11 -103.09(14) . . . . ?
C1 B4 B5 B6 34.25(11) . . . . ?
C1 B4 B5 B9 134.74(13) . . . . ?
C1 B4 B5 B10 97.17(13) . . . . ?
C1 B4 B8 B3 39.65(11) . . . . ?
C1 B4 B8 B7 1.43(16) . . . . ?
C1 B4 B8 B9 -98.84(13) . . . . ?
C1 B4 B8 B12 -61.52(15) . . . . ?
C1 B4 B9 B5 -39.06(11) . . . . ?
C1 B4 B9 B8 99.64(13) . . . . ?
C1 B4 B9 B10 -1.68(16) . . . . ?
C1 B4 B9 B12 61.92(15) . . . . ?
C1 B5 B6 B10 134.90(12) . . . . ?
C1 B5 B6 B11 96.73(13) . . . . ?
C1 B5 B6 C2 36.10(10) . . . . ?
C1 B5 B9 B4 38.75(11) . . . . ?
C1 B5 B9 B8 1.70(17) . . . . ?
C1 B5 B9 B10 -99.44(13) . . . . ?
C1 B5 B9 B12 -62.18(15) . . . . ?
C1 B5 B10 B6 -39.15(11) . . . . ?
C1 B5 B10 B9 98.55(13) . . . . ?
C1 B5 B10 B11 -1.29(16) . . . . ?
C1 B5 B10 B12 61.52(15) . . . . ?
C1 B6 B10 B5 39.00(11) . . . . ?
C1 B6 B10 B9 1.45(16) . . . . ?
C1 B6 B10 B11 -98.59(13) . . . . ?
C1 B6 B10 B12 -61.62(15) . . . . ?
C1 B6 B11 B7 -1.24(16) . . . . ?
C1 B6 B11 B10 99.77(13) . . . . ?
C1 B6 B11 B12 62.29(15) . . . . ?
C1 B6 B11 C2 -34.17(11) . . . . ?
C1 B6 C2 B3 33.18(12) . . . . ?
C1 B6 C2 B7 103.29(14) . . . . ?
C1 B6 C2 B11 139.80(13) . . . . ?
C1 C3 C4 C11 174.24(14) . . . . ?
C1 C3 C5 O1 -65.2(2) . . . . ?
C1 C3 C5 O2 114.78(14) . . . . ?
C2 B3 B4 B5 -1.84(16) . . . . ?
C2 B3 B4 B8 98.90(13) . . . . ?
C2 B3 B4 B9 61.65(15) . . . . ?
C2 B3 B4 C1 -35.89(11) . . . . ?
C2 B3 B7 B8 -133.40(13) . . . . ?
C2 B3 B7 B11 -32.46(12) . . . . ?
C2 B3 B7 B12 -95.81(13) . . . . ?
C2 B3 B8 B4 -97.63(13) . . . . ?
C2 B3 B8 B7 39.65(11) . . . . ?
C2 B3 B8 B9 -60.62(15) . . . . ?
C2 B3 B8 B12 2.58(15) . . . . ?
C2 B3 C1 B4 137.17(13) . . . . ?
C2 B3 C1 B5 100.31(13) . . . . ?
C2 B3 C1 B6 32.12(12) . . . . ?
C2 B3 C1 C3 -107.63(14) . . . . ?
C2 B6 B10 B5 98.45(12) . . . . ?
C2 B6 B10 B9 60.89(15) . . . . ?
C2 B6 B10 B11 -39.15(11) . . . . ?
C2 B6 B10 B12 -2.18(16) . . . . ?
C2 B6 B11 B7 32.93(12) . . . . ?
C2 B6 B11 B10 133.93(13) . . . . ?
C2 B6 B11 B12 96.46(13) . . . . ?
C2 B6 C1 B3 -31.94(11) . . . . ?
C2 B6 C1 B4 -100.11(13) . . . . ?
C2 B6 C1 B5 -137.22(12) . . . . ?
C2 B6 C1 C3 107.72(14) . . . . ?
C2 B7 B8 B3 -40.03(11) . . . . ?
C2 B7 B8 B4 -1.79(16) . . . . ?
C2 B7 B8 B9 61.20(15) . . . . ?
C2 B7 B8 B12 98.35(13) . . . . ?
C2 B7 B11 B6 -33.23(12) . . . . ?
C2 B7 B11 B10 -96.37(13) . . . . ?
C2 B7 B11 B12 -133.80(13) . . . . ?
C2 B7 B12 B8 -98.74(13) . . . . ?
C2 B7 B12 B9 -61.47(15) . . . . ?
C2 B7 B12 B10 2.08(16) . . . . ?
C2 B7 B12 B11 39.27(11) . . . . ?
C2 B11 B12 B7 -39.50(11) . . . . ?
C2 B11 B12 B8 -2.18(16) . . . . ?
C2 B11 B12 B9 61.11(15) . . . . ?
C2 B11 B12 B10 99.02(13) . . . . ?
C2 C1 C3 C4 -132.51(15) . . . . ?
C2 C1 C3 C5 43.98(18) . . . . ?
C3 C1 C2 B3 106.73(14) . . . . ?
C3 C1 C2 B6 -107.17(14) . . . . ?
C3 C1 C2 B7 145.53(13) . . . . ?
C3 C1 C2 B11 -145.43(13) . . . . ?
C3 C4 C11 C12 167.83(15) . . . . ?
C3 C4 C11 C14 -14.9(3) . . . . ?
C4 C3 C5 O1 111.20(19) . . . . ?
C4 C3 C5 O2 -68.79(19) . . . . ?
C4 C11 C12 S1 178.54(11) . . . . ?
C4 C11 C14 C13 -178.12(15) . . . . ?
C5 O2 C6 C7 176.95(15) . . . . ?
C5 C3 C4 C11 -2.0(2) . . . . ?
C6 O2 C5 O1 -1.1(2) . . . . ?
C6 O2 C5 C3 178.86(13) . . . . ?
C12 S1 C13 C14 0.19(13) . . . . ?
C12 C11 C14 C13 -0.7(2) . . . . ?
C13 S1 C12 C11 -0.59(13) . . . . ?
C14 C11 C12 S1 0.83(17) . . . . ?

_olex2_date_sample_data_collection 2015-06-18
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cpd3q_zheng6cult
_database_code_depnum_ccdc_archive 'CCDC 1432255'
_audit_update_record             
;
2015-10-20 deposited with the CCDC.
2016-08-02 downloaded from the CCDC.
;
_audit_creation_date             2015-09-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H21 B10 N O2'
_chemical_formula_sum            'C12 H21 B10 N O2'
_chemical_formula_weight         319.40
_chemical_melting_point          ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.0219(3)
_cell_length_b                   6.88628(10)
_cell_length_c                   24.2999(4)
_cell_angle_alpha                90
_cell_angle_beta                 104.5789(16)
_cell_angle_gamma                90
_cell_volume                     3566.40(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5750
_cell_measurement_temperature    99.94(18)
_cell_measurement_theta_max      75.2840
_cell_measurement_theta_min      6.7450
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.513
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80632
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless

_exptl_crystal_density_diffrn    1.190
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.10
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_av_unetI/netI     0.0215

_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            9291

_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         67.490
_diffrn_reflns_theta_min         4.149
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.94(18)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3587
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   43.00  107.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -94.0000  120.0000 64

#__ type_ start__ end____ width___ exp.time_
  2 omega   35.00   90.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -30.0000   90.0000 55

#__ type_ start__ end____ width___ exp.time_
  3 omega   49.00  175.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   15.0000   90.0000 126

#__ type_ start__ end____ width___ exp.time_
  4 omega   82.00  174.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   61.0000  120.0000 92

#__ type_ start__ end____ width___ exp.time_
  5 omega   37.00  133.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -61.0000  -30.0000 96

#__ type_ start__ end____ width___ exp.time_
  6 omega   36.00   98.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -45.0000 -180.0000 62

#__ type_ start__ end____ width___ exp.time_
  7 omega   31.00   74.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       40.9453 -125.0000 -180.0000 43

#__ type_ start__ end____ width___ exp.time_
  8 omega   26.00  107.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -94.0000 -150.0000 81

#__ type_ start__ end____ width___ exp.time_
  9 omega   32.00  115.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703 -111.0000  -30.0000 83

#__ type_ start__ end____ width___ exp.time_
 10 omega   -7.00   61.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       40.9453  -57.0000    0.0000 68

#__ type_ start__ end____ width___ exp.time_
 11 omega  -82.00  -29.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.9453  125.0000 -120.0000 53

#__ type_ start__ end____ width___ exp.time_
 12 omega -128.00   47.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.9453    0.0000 -120.0000 175
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0213177000
_diffrn_orient_matrix_UB_12      -0.1950939000
_diffrn_orient_matrix_UB_13      0.0198835000
_diffrn_orient_matrix_UB_21      0.0671095000
_diffrn_orient_matrix_UB_22      -0.0366916000
_diffrn_orient_matrix_UB_23      0.0364463000
_diffrn_orient_matrix_UB_31      -0.0163851000
_diffrn_orient_matrix_UB_32      0.1029827000
_diffrn_orient_matrix_UB_33      0.0506828000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           0.80
_diffrn_source_power             0.040
_diffrn_source_target            Cu
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2892
_reflns_number_total             3193
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.223
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3193
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0410
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0678P)²+2.4496P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1100
_refine_ls_wR_factor_ref         0.1134
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4A), C12(H12A), C13(H13), C14(H14), C15(H15)
2.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C)
2.d Boron cage BH refined with riding coordinates:
 B3(H3), B4(H4), B5(H5), B6(H6), B7(H7), B8(H8), B9(H9), B10(H10), B11(H11),
 B12(H12), C2(H2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.25823(4) 0.59154(15) 0.45864(4) 0.0278(2) Uani 1 1 d . . . . .
O2 O 0.24526(4) 0.34539(13) 0.39600(3) 0.0199(2) Uani 1 1 d . . . . .
N1 N 0.31083(5) 0.62650(16) 0.34651(5) 0.0220(3) Uani 1 1 d . . . . .
B3 B 0.10951(7) 0.9107(2) 0.39214(7) 0.0258(3) Uani 1 1 d . . . . .
H3 H 0.1410 1.0355 0.3889 0.031 Uiso 1 1 calc R . . . .
B4 B 0.06534(7) 0.7841(2) 0.33167(6) 0.0240(3) Uani 1 1 d . . . . .
H4 H 0.0672 0.8270 0.2877 0.029 Uiso 1 1 calc R . . . .
B5 B 0.05934(7) 0.5363(2) 0.35014(6) 0.0228(3) Uani 1 1 d . . . . .
H5 H 0.0573 0.4167 0.3185 0.027 Uiso 1 1 calc R . . . .
B6 B 0.09970(7) 0.5074(2) 0.42264(6) 0.0247(3) Uani 1 1 d . . . . .
H6 H 0.1249 0.3700 0.4393 0.030 Uiso 1 1 calc R . . . .
B7 B 0.06725(7) 0.9001(3) 0.44538(7) 0.0301(4) Uani 1 1 d . . . . .
H7 H 0.0705 1.0196 0.4773 0.036 Uiso 1 1 calc R . . . .
B8 B 0.02706(7) 0.9289(2) 0.37291(7) 0.0277(3) Uani 1 1 d . . . . .
H8 H 0.0030 1.0680 0.3563 0.033 Uiso 1 1 calc R . . . .
B9 B -0.00444(7) 0.6975(2) 0.34714(6) 0.0245(3) Uani 1 1 d . . . . .
H9 H -0.0495 0.6842 0.3135 0.029 Uiso 1 1 calc R . . . .
B10 B 0.01694(7) 0.5257(2) 0.40356(7) 0.0258(3) Uani 1 1 d . . . . .
H10 H -0.0137 0.3990 0.4073 0.031 Uiso 1 1 calc R . . . .
B11 B 0.06130(7) 0.6521(3) 0.46424(6) 0.0293(4) Uani 1 1 d . . . . .
H11 H 0.0609 0.6091 0.5086 0.035 Uiso 1 1 calc R . . . .
B12 B -0.00326(7) 0.7687(2) 0.41773(6) 0.0249(3) Uani 1 1 d . . . . .
H12 H -0.0474 0.8022 0.4308 0.030 Uiso 1 1 calc R . . . .
C1 C 0.12509(6) 0.67027(18) 0.37913(5) 0.0175(3) Uani 1 1 d . . . . .
C2 C 0.12511(6) 0.7375(2) 0.44445(5) 0.0244(3) Uani 1 1 d . . . . .
H2 H 0.1704 0.7509 0.4779 0.029 Uiso 1 1 calc R . . . .
C3 C 0.18752(6) 0.63000(18) 0.36682(5) 0.0177(3) Uani 1 1 d . . . . .
C4 C 0.20005(6) 0.69147(18) 0.31866(5) 0.0197(3) Uani 1 1 d . . . . .
H4A H 0.1668 0.7513 0.2914 0.024 Uiso 1 1 calc R . . . .
C5 C 0.23530(5) 0.52458(19) 0.41233(5) 0.0185(3) Uani 1 1 d . . . . .
C6 C 0.29637(7) 0.2405(2) 0.43438(6) 0.0284(3) Uani 1 1 d . . . . .
H6A H 0.2844 0.2055 0.4698 0.034 Uiso 1 1 calc R . . . .
H6B H 0.3345 0.3225 0.4445 0.034 Uiso 1 1 calc R . . . .
C7 C 0.30869(8) 0.0628(2) 0.40458(7) 0.0426(4) Uani 1 1 d . . . . .
H7A H 0.3233 0.0992 0.3711 0.064 Uiso 1 1 calc GR . . . .
H7B H 0.2700 -0.0132 0.3926 0.064 Uiso 1 1 calc GR . . . .
H7C H 0.3409 -0.0152 0.4303 0.064 Uiso 1 1 calc GR . . . .
C11 C 0.26075(6) 0.67464(18) 0.30423(5) 0.0193(3) Uani 1 1 d . . . . .
C12 C 0.26509(6) 0.71466(19) 0.24921(6) 0.0225(3) Uani 1 1 d . . . . .
H12A H 0.2289 0.7500 0.2205 0.027 Uiso 1 1 calc R . . . .
C13 C 0.32316(6) 0.7021(2) 0.23696(6) 0.0260(3) Uani 1 1 d . . . . .
H13 H 0.3273 0.7268 0.1996 0.031 Uiso 1 1 calc R . . . .
C14 C 0.37474(6) 0.6529(2) 0.28008(6) 0.0276(3) Uani 1 1 d . . . . .
H14 H 0.4152 0.6439 0.2731 0.033 Uiso 1 1 calc R . . . .
C15 C 0.36625(6) 0.6167(2) 0.33395(6) 0.0260(3) Uani 1 1 d . . . . .
H15 H 0.4020 0.5832 0.3635 0.031 Uiso 1 1 calc R . . . .


_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
O1 C5 1.2033(15) . ?
O2 C5 1.3312(15) . ?
O2 C6 1.4596(15) . ?
N1 C11 1.3458(16) . ?
N1 C15 1.3323(17) . ?
B3 B4 1.774(2) . ?
B3 B7 1.775(2) . ?
B3 B8 1.762(2) . ?
B3 C1 1.7357(19) . ?
B3 C2 1.713(2) . ?
B4 B5 1.778(2) . ?
B4 B8 1.770(2) . ?
B4 B9 1.775(2) . ?
B4 C1 1.7063(18) . ?
B5 B6 1.773(2) . ?
B5 B9 1.777(2) . ?
B5 B10 1.781(2) . ?
B5 C1 1.7119(18) . ?
B6 B10 1.768(2) . ?
B6 B11 1.778(2) . ?
B6 C1 1.7280(19) . ?
B6 C2 1.719(2) . ?
B7 B8 1.772(2) . ?
B7 B11 1.782(3) . ?
B7 B12 1.776(2) . ?
B7 C2 1.701(2) . ?
B8 B9 1.787(2) . ?
B8 B12 1.793(2) . ?
B9 B10 1.782(2) . ?
B9 B12 1.778(2) . ?
B10 B11 1.778(2) . ?
B10 B12 1.788(2) . ?
B11 B12 1.771(2) . ?
B11 C2 1.701(2) . ?
C1 C2 1.6535(16) . ?
C1 C3 1.5045(16) . ?
C3 C4 1.3369(18) . ?
C3 C5 1.5071(17) . ?
C4 C11 1.4695(17) . ?
C6 C7 1.481(2) . ?
C11 C12 1.3918(18) . ?
C12 C13 1.3868(18) . ?
C13 C14 1.380(2) . ?
C14 C15 1.391(2) . ?

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
C5 O2 C6 115.27(10) . . ?
C15 N1 C11 117.35(11) . . ?
B4 B3 B7 107.75(11) . . ?
B8 B3 B4 60.10(9) . . ?
B8 B3 B7 60.12(9) . . ?
C1 B3 B4 58.17(8) . . ?
C1 B3 B7 104.93(11) . . ?
C1 B3 B8 104.91(10) . . ?
C2 B3 B4 103.79(10) . . ?
C2 B3 B7 58.32(9) . . ?
C2 B3 B8 104.30(11) . . ?
C2 B3 C1 57.29(8) . . ?
B3 B4 B5 108.83(10) . . ?
B3 B4 B9 108.25(11) . . ?
B8 B4 B3 59.62(9) . . ?
B8 B4 B5 108.75(10) . . ?
B8 B4 B9 60.54(9) . . ?
B9 B4 B5 60.05(9) . . ?
C1 B4 B3 59.80(8) . . ?
C1 B4 B5 58.82(8) . . ?
C1 B4 B8 105.79(10) . . ?
C1 B4 B9 105.31(10) . . ?
B4 B5 B10 108.02(11) . . ?
B6 B5 B4 107.93(10) . . ?
B6 B5 B9 107.70(10) . . ?
B6 B5 B10 59.67(8) . . ?
B9 B5 B4 59.89(8) . . ?
B9 B5 B10 60.11(8) . . ?
C1 B5 B4 58.51(8) . . ?
C1 B5 B6 59.41(8) . . ?
C1 B5 B9 104.95(10) . . ?
C1 B5 B10 105.45(10) . . ?
B5 B6 B11 108.11(10) . . ?
B10 B6 B5 60.38(8) . . ?
B10 B6 B11 60.19(9) . . ?
C1 B6 B5 58.52(8) . . ?
C1 B6 B10 105.32(10) . . ?
C1 B6 B11 104.93(11) . . ?
C2 B6 B5 104.23(10) . . ?
C2 B6 B10 104.44(11) . . ?
C2 B6 B11 58.17(9) . . ?
C2 B6 C1 57.32(8) . . ?
B3 B7 B11 108.22(11) . . ?
B3 B7 B12 108.29(11) . . ?
B8 B7 B3 59.56(9) . . ?
B8 B7 B11 108.18(11) . . ?
B8 B7 B12 60.70(9) . . ?
B12 B7 B11 59.68(9) . . ?
C2 B7 B3 59.02(8) . . ?
C2 B7 B8 104.41(10) . . ?
C2 B7 B11 58.41(9) . . ?
C2 B7 B12 104.26(11) . . ?
B3 B8 B4 60.28(8) . . ?
B3 B8 B7 60.31(9) . . ?
B3 B8 B9 108.23(11) . . ?
B3 B8 B12 108.16(11) . . ?
B4 B8 B7 108.05(11) . . ?
B4 B8 B9 59.85(9) . . ?
B4 B8 B12 107.50(11) . . ?
B7 B8 B9 107.54(12) . . ?
B7 B8 B12 59.78(9) . . ?
B9 B8 B12 59.56(9) . . ?
B4 B9 B5 60.07(8) . . ?
B4 B9 B8 59.62(9) . . ?
B4 B9 B10 108.11(10) . . ?
B4 B9 B12 107.97(11) . . ?
B5 B9 B8 108.03(10) . . ?
B5 B9 B10 60.05(8) . . ?
B5 B9 B12 108.26(10) . . ?
B10 B9 B8 108.57(11) . . ?
B12 B9 B8 60.38(9) . . ?
B12 B9 B10 60.28(9) . . ?
B5 B10 B9 59.84(8) . . ?
B5 B10 B12 107.67(11) . . ?
B6 B10 B5 59.95(8) . . ?
B6 B10 B9 107.71(10) . . ?
B6 B10 B11 60.17(9) . . ?
B6 B10 B12 107.82(11) . . ?
B9 B10 B12 59.74(9) . . ?
B11 B10 B5 107.76(10) . . ?
B11 B10 B9 107.24(11) . . ?
B11 B10 B12 59.55(9) . . ?
B6 B11 B7 108.34(11) . . ?
B6 B11 B10 59.65(9) . . ?
B10 B11 B7 108.46(11) . . ?
B12 B11 B6 108.17(10) . . ?
B12 B11 B7 60.01(9) . . ?
B12 B11 B10 60.50(9) . . ?
C2 B11 B6 59.20(8) . . ?
C2 B11 B7 58.41(9) . . ?
C2 B11 B10 104.81(10) . . ?
C2 B11 B12 104.51(11) . . ?
B7 B12 B8 59.52(9) . . ?
B7 B12 B9 107.73(10) . . ?
B7 B12 B10 108.27(10) . . ?
B9 B12 B8 60.06(9) . . ?
B9 B12 B10 59.98(9) . . ?
B10 B12 B8 108.06(10) . . ?
B11 B12 B7 60.31(10) . . ?
B11 B12 B8 107.75(10) . . ?
B11 B12 B9 107.76(11) . . ?
B11 B12 B10 59.96(9) . . ?
B4 C1 B3 62.03(9) . . ?
B4 C1 B5 62.68(9) . . ?
B4 C1 B6 113.48(10) . . ?
B5 C1 B3 113.80(10) . . ?
B5 C1 B6 62.06(8) . . ?
B6 C1 B3 113.47(10) . . ?
C2 C1 B3 60.68(8) . . ?
C2 C1 B4 109.51(10) . . ?
C2 C1 B5 109.99(10) . . ?
C2 C1 B6 61.07(8) . . ?
C3 C1 B3 116.39(10) . . ?
C3 C1 B4 122.55(10) . . ?
C3 C1 B5 122.64(10) . . ?
C3 C1 B6 117.04(10) . . ?
C3 C1 C2 117.59(10) . . ?
B3 C2 B6 115.07(10) . . ?
B7 C2 B3 62.66(9) . . ?
B7 C2 B6 115.09(11) . . ?
B7 C2 B11 63.18(10) . . ?
B11 C2 B3 115.14(10) . . ?
B11 C2 B6 62.63(9) . . ?
C1 C2 B3 62.03(8) . . ?
C1 C2 B6 61.60(8) . . ?
C1 C2 B7 112.21(10) . . ?
C1 C2 B11 111.96(10) . . ?
C1 C3 C5 116.56(10) . . ?
C4 C3 C1 121.06(11) . . ?
C4 C3 C5 122.34(11) . . ?
C3 C4 C11 125.77(11) . . ?
O1 C5 O2 124.90(12) . . ?
O1 C5 C3 123.56(12) . . ?
O2 C5 C3 111.40(10) . . ?
O2 C6 C7 107.65(11) . . ?
N1 C11 C4 117.20(11) . . ?
N1 C11 C12 122.75(11) . . ?
C12 C11 C4 120.01(11) . . ?
C13 C12 C11 118.93(12) . . ?
C14 C13 C12 118.67(12) . . ?
C13 C14 C15 118.61(12) . . ?
N1 C15 C14 123.68(12) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C11 C12 C13 0.91(19) . . . . ?
B3 B4 B5 B6 0.21(13) . . . . ?
B3 B4 B5 B9 100.68(11) . . . . ?
B3 B4 B5 B10 63.28(12) . . . . ?
B3 B4 B5 C1 -34.15(9) . . . . ?
B3 B4 B8 B7 -38.22(11) . . . . ?
B3 B4 B8 B9 -138.43(11) . . . . ?
B3 B4 B8 B12 -101.32(12) . . . . ?
B3 B4 B9 B5 -101.67(11) . . . . ?
B3 B4 B9 B8 37.07(10) . . . . ?
B3 B4 B9 B10 -64.27(14) . . . . ?
B3 B4 B9 B12 -0.52(15) . . . . ?
B3 B4 C1 B5 142.07(10) . . . . ?
B3 B4 C1 B6 105.13(11) . . . . ?
B3 B4 C1 C2 39.06(10) . . . . ?
B3 B4 C1 C3 -104.95(13) . . . . ?
B3 B7 B8 B4 38.20(11) . . . . ?
B3 B7 B8 B9 101.39(11) . . . . ?
B3 B7 B8 B12 138.35(11) . . . . ?
B3 B7 B11 B6 -0.14(14) . . . . ?
B3 B7 B11 B10 -63.36(13) . . . . ?
B3 B7 B11 B12 -100.97(12) . . . . ?
B3 B7 B11 C2 33.01(10) . . . . ?
B3 B7 B12 B8 -37.12(11) . . . . ?
B3 B7 B12 B9 0.11(15) . . . . ?
B3 B7 B12 B10 63.52(14) . . . . ?
B3 B7 B12 B11 100.85(12) . . . . ?
B3 B7 C2 B6 -106.53(12) . . . . ?
B3 B7 C2 B11 -142.87(11) . . . . ?
B3 B7 C2 C1 -38.62(10) . . . . ?
B3 B8 B9 B4 -37.35(10) . . . . ?
B3 B8 B9 B5 -0.40(14) . . . . ?
B3 B8 B9 B10 63.20(13) . . . . ?
B3 B8 B9 B12 100.78(12) . . . . ?
B3 B8 B12 B7 37.42(10) . . . . ?
B3 B8 B12 B9 -100.90(12) . . . . ?
B3 B8 B12 B10 -63.58(14) . . . . ?
B3 B8 B12 B11 -0.23(15) . . . . ?
B3 C1 C2 B6 146.34(10) . . . . ?
B3 C1 C2 B7 38.89(11) . . . . ?
B3 C1 C2 B11 107.74(12) . . . . ?
B3 C1 C3 C4 -68.76(15) . . . . ?
B3 C1 C3 C5 108.97(12) . . . . ?
B4 B3 B7 B8 -38.04(11) . . . . ?
B4 B3 B7 B11 62.77(14) . . . . ?
B4 B3 B7 B12 -0.43(15) . . . . ?
B4 B3 B7 C2 95.54(11) . . . . ?
B4 B3 B8 B7 137.39(12) . . . . ?
B4 B3 B8 B9 37.16(10) . . . . ?
B4 B3 B8 B12 100.20(12) . . . . ?
B4 B3 C1 B5 -36.65(10) . . . . ?
B4 B3 C1 B6 -105.14(11) . . . . ?
B4 B3 C1 C2 -137.07(10) . . . . ?
B4 B3 C1 C3 114.62(11) . . . . ?
B4 B3 C2 B6 4.02(14) . . . . ?
B4 B3 C2 B7 -102.56(11) . . . . ?
B4 B3 C2 B11 -66.04(13) . . . . ?
B4 B3 C2 C1 36.58(9) . . . . ?
B4 B5 B6 B10 100.79(11) . . . . ?
B4 B5 B6 B11 62.76(13) . . . . ?
B4 B5 B6 C1 -33.99(9) . . . . ?
B4 B5 B6 C2 2.07(13) . . . . ?
B4 B5 B9 B8 -36.75(10) . . . . ?
B4 B5 B9 B10 -138.22(11) . . . . ?
B4 B5 B9 B12 -100.66(12) . . . . ?
B4 B5 B10 B6 -100.65(11) . . . . ?
B4 B5 B10 B9 37.30(10) . . . . ?
B4 B5 B10 B11 -62.72(13) . . . . ?
B4 B5 B10 B12 0.12(13) . . . . ?
B4 B5 C1 B3 36.40(10) . . . . ?
B4 B5 C1 B6 141.40(10) . . . . ?
B4 B5 C1 C2 102.25(11) . . . . ?
B4 B5 C1 C3 -112.85(13) . . . . ?
B4 B8 B9 B5 36.95(10) . . . . ?
B4 B8 B9 B10 100.55(11) . . . . ?
B4 B8 B9 B12 138.14(11) . . . . ?
B4 B8 B12 B7 101.08(11) . . . . ?
B4 B8 B12 B9 -37.23(10) . . . . ?
B4 B8 B12 B10 0.09(14) . . . . ?
B4 B8 B12 B11 63.44(14) . . . . ?
B4 B9 B10 B5 -37.40(10) . . . . ?
B4 B9 B10 B6 0.08(15) . . . . ?
B4 B9 B10 B11 63.49(13) . . . . ?
B4 B9 B10 B12 100.79(12) . . . . ?
B4 B9 B12 B7 0.25(15) . . . . ?
B4 B9 B12 B8 37.24(10) . . . . ?
B4 B9 B12 B10 -101.02(11) . . . . ?
B4 B9 B12 B11 -63.41(14) . . . . ?
B4 C1 C2 B3 -39.66(10) . . . . ?
B4 C1 C2 B6 106.68(11) . . . . ?
B4 C1 C2 B7 -0.77(14) . . . . ?
B4 C1 C2 B11 68.08(14) . . . . ?
B4 C1 C3 C4 3.52(18) . . . . ?
B4 C1 C3 C5 -178.75(11) . . . . ?
B5 B4 B8 B3 101.31(11) . . . . ?
B5 B4 B8 B7 63.09(14) . . . . ?
B5 B4 B8 B9 -37.12(10) . . . . ?
B5 B4 B8 B12 -0.02(14) . . . . ?
B5 B4 B9 B8 138.73(11) . . . . ?
B5 B4 B9 B10 37.40(10) . . . . ?
B5 B4 B9 B12 101.15(12) . . . . ?
B5 B4 C1 B3 -142.07(10) . . . . ?
B5 B4 C1 B6 -36.93(10) . . . . ?
B5 B4 C1 C2 -103.01(11) . . . . ?
B5 B4 C1 C3 112.98(12) . . . . ?
B5 B6 B10 B9 -37.44(10) . . . . ?
B5 B6 B10 B11 -137.55(12) . . . . ?
B5 B6 B10 B12 -100.51(11) . . . . ?
B5 B6 B11 B7 -62.98(14) . . . . ?
B5 B6 B11 B10 38.12(10) . . . . ?
B5 B6 B11 B12 0.57(15) . . . . ?
B5 B6 B11 C2 -95.82(11) . . . . ?
B5 B6 C1 B3 105.53(11) . . . . ?
B5 B6 C1 B4 37.18(10) . . . . ?
B5 B6 C1 C2 137.32(10) . . . . ?
B5 B6 C1 C3 -114.51(12) . . . . ?
B5 B6 C2 B3 -3.91(14) . . . . ?
B5 B6 C2 B7 66.16(13) . . . . ?
B5 B6 C2 B11 102.71(11) . . . . ?
B5 B6 C2 C1 -36.62(9) . . . . ?
B5 B9 B10 B6 37.49(10) . . . . ?
B5 B9 B10 B11 100.89(11) . . . . ?
B5 B9 B10 B12 138.19(11) . . . . ?
B5 B9 B12 B7 63.80(14) . . . . ?
B5 B9 B12 B8 100.80(11) . . . . ?
B5 B9 B12 B10 -37.46(10) . . . . ?
B5 B9 B12 B11 0.14(15) . . . . ?
B5 B10 B11 B6 -37.84(10) . . . . ?
B5 B10 B11 B7 63.06(13) . . . . ?
B5 B10 B11 B12 100.46(12) . . . . ?
B5 B10 B11 C2 1.94(15) . . . . ?
B5 B10 B12 B7 -63.12(13) . . . . ?
B5 B10 B12 B8 -0.13(14) . . . . ?
B5 B10 B12 B9 37.23(10) . . . . ?
B5 B10 B12 B11 -100.60(11) . . . . ?
B5 C1 C2 B3 -106.75(11) . . . . ?
B5 C1 C2 B6 39.59(10) . . . . ?
B5 C1 C2 B7 -67.86(14) . . . . ?
B5 C1 C2 B11 0.99(15) . . . . ?
B5 C1 C3 C4 79.76(16) . . . . ?
B5 C1 C3 C5 -102.51(13) . . . . ?
B6 B5 B9 B4 100.87(11) . . . . ?
B6 B5 B9 B8 64.11(13) . . . . ?
B6 B5 B9 B10 -37.36(10) . . . . ?
B6 B5 B9 B12 0.21(14) . . . . ?
B6 B5 B10 B9 137.95(12) . . . . ?
B6 B5 B10 B11 37.93(11) . . . . ?
B6 B5 B10 B12 100.77(12) . . . . ?
B6 B5 C1 B3 -105.00(11) . . . . ?
B6 B5 C1 B4 -141.40(10) . . . . ?
B6 B5 C1 C2 -39.15(10) . . . . ?
B6 B5 C1 C3 105.75(13) . . . . ?
B6 B10 B11 B7 100.89(11) . . . . ?
B6 B10 B11 B12 138.29(11) . . . . ?
B6 B10 B11 C2 39.78(10) . . . . ?
B6 B10 B12 B7 0.16(14) . . . . ?
B6 B10 B12 B8 63.15(13) . . . . ?
B6 B10 B12 B9 100.51(11) . . . . ?
B6 B10 B12 B11 -37.32(10) . . . . ?
B6 B11 B12 B7 -101.13(12) . . . . ?
B6 B11 B12 B8 -63.84(14) . . . . ?
B6 B11 B12 B9 -0.44(15) . . . . ?
B6 B11 B12 B10 37.18(10) . . . . ?
B6 B11 C2 B3 106.50(12) . . . . ?
B6 B11 C2 B7 142.82(11) . . . . ?
B6 B11 C2 C1 38.17(10) . . . . ?
B6 C1 C2 B3 -146.34(10) . . . . ?
B6 C1 C2 B7 -107.46(12) . . . . ?
B6 C1 C2 B11 -38.61(11) . . . . ?
B6 C1 C3 C4 152.44(12) . . . . ?
B6 C1 C3 C5 -29.83(15) . . . . ?
B7 B3 B4 B5 -63.12(13) . . . . ?
B7 B3 B4 B8 38.05(11) . . . . ?
B7 B3 B4 B9 0.58(15) . . . . ?
B7 B3 B4 C1 -96.87(11) . . . . ?
B7 B3 B8 B4 -137.39(12) . . . . ?
B7 B3 B8 B9 -100.22(12) . . . . ?
B7 B3 B8 B12 -37.18(11) . . . . ?
B7 B3 C1 B4 101.88(11) . . . . ?
B7 B3 C1 B5 65.23(13) . . . . ?
B7 B3 C1 B6 -3.26(14) . . . . ?
B7 B3 C1 C2 -35.19(9) . . . . ?
B7 B3 C1 C3 -143.50(11) . . . . ?
B7 B3 C2 B6 106.57(12) . . . . ?
B7 B3 C2 B11 36.52(11) . . . . ?
B7 B3 C2 C1 139.13(11) . . . . ?
B7 B8 B9 B4 -101.08(11) . . . . ?
B7 B8 B9 B5 -64.13(13) . . . . ?
B7 B8 B9 B10 -0.52(13) . . . . ?
B7 B8 B9 B12 37.06(10) . . . . ?
B7 B8 B12 B9 -138.31(11) . . . . ?
B7 B8 B12 B10 -100.99(11) . . . . ?
B7 B8 B12 B11 -37.64(10) . . . . ?
B7 B11 B12 B8 37.29(10) . . . . ?
B7 B11 B12 B9 100.69(12) . . . . ?
B7 B11 B12 B10 138.30(11) . . . . ?
B7 B11 C2 B3 -36.32(11) . . . . ?
B7 B11 C2 B6 -142.82(11) . . . . ?
B7 B11 C2 C1 -104.65(12) . . . . ?
B8 B3 B4 B5 -101.17(11) . . . . ?
B8 B3 B4 B9 -37.47(11) . . . . ?
B8 B3 B4 C1 -134.93(11) . . . . ?
B8 B3 B7 B11 100.82(12) . . . . ?
B8 B3 B7 B12 37.62(11) . . . . ?
B8 B3 B7 C2 133.59(12) . . . . ?
B8 B3 C1 B4 39.43(10) . . . . ?
B8 B3 C1 B5 2.78(14) . . . . ?
B8 B3 C1 B6 -65.71(13) . . . . ?
B8 B3 C1 C2 -97.64(11) . . . . ?
B8 B3 C1 C3 154.05(11) . . . . ?
B8 B3 C2 B6 66.17(13) . . . . ?
B8 B3 C2 B7 -40.40(10) . . . . ?
B8 B3 C2 B11 -3.88(15) . . . . ?
B8 B3 C2 C1 98.73(11) . . . . ?
B8 B4 B5 B6 -63.13(13) . . . . ?
B8 B4 B5 B9 37.33(10) . . . . ?
B8 B4 B5 B10 -0.06(13) . . . . ?
B8 B4 B5 C1 -97.50(11) . . . . ?
B8 B4 B9 B5 -138.73(11) . . . . ?
B8 B4 B9 B10 -101.34(12) . . . . ?
B8 B4 B9 B12 -37.58(11) . . . . ?
B8 B4 C1 B3 -39.40(10) . . . . ?
B8 B4 C1 B5 102.67(11) . . . . ?
B8 B4 C1 B6 65.73(13) . . . . ?
B8 B4 C1 C2 -0.34(13) . . . . ?
B8 B4 C1 C3 -144.35(11) . . . . ?
B8 B7 B11 B6 62.91(13) . . . . ?
B8 B7 B11 B10 -0.31(14) . . . . ?
B8 B7 B11 B12 -37.92(10) . . . . ?
B8 B7 B11 C2 96.06(11) . . . . ?
B8 B7 B12 B9 37.23(11) . . . . ?
B8 B7 B12 B10 100.64(11) . . . . ?
B8 B7 B12 B11 137.96(11) . . . . ?
B8 B7 C2 B3 40.15(10) . . . . ?
B8 B7 C2 B6 -66.38(14) . . . . ?
B8 B7 C2 B11 -102.72(12) . . . . ?
B8 B7 C2 C1 1.53(15) . . . . ?
B8 B9 B10 B5 -100.56(11) . . . . ?
B8 B9 B10 B6 -63.07(13) . . . . ?
B8 B9 B10 B11 0.33(13) . . . . ?
B8 B9 B10 B12 37.63(10) . . . . ?
B8 B9 B12 B7 -36.99(11) . . . . ?
B8 B9 B12 B10 -138.26(10) . . . . ?
B8 B9 B12 B11 -100.65(12) . . . . ?
B9 B4 B5 B6 -100.47(11) . . . . ?
B9 B4 B5 B10 -37.40(10) . . . . ?
B9 B4 B5 C1 -134.83(11) . . . . ?
B9 B4 B8 B3 138.43(11) . . . . ?
B9 B4 B8 B7 100.21(12) . . . . ?
B9 B4 B8 B12 37.10(10) . . . . ?
B9 B4 C1 B3 -102.49(11) . . . . ?
B9 B4 C1 B5 39.57(10) . . . . ?
B9 B4 C1 B6 2.64(14) . . . . ?
B9 B4 C1 C2 -63.44(13) . . . . ?
B9 B4 C1 C3 152.56(11) . . . . ?
B9 B5 B6 B10 37.55(10) . . . . ?
B9 B5 B6 B11 -0.48(14) . . . . ?
B9 B5 B6 C1 -97.23(11) . . . . ?
B9 B5 B6 C2 -61.17(12) . . . . ?
B9 B5 B10 B6 -137.95(12) . . . . ?
B9 B5 B10 B11 -100.02(12) . . . . ?
B9 B5 B10 B12 -37.18(10) . . . . ?
B9 B5 C1 B3 -3.02(14) . . . . ?
B9 B5 C1 B4 -39.42(10) . . . . ?
B9 B5 C1 B6 101.98(11) . . . . ?
B9 B5 C1 C2 62.83(12) . . . . ?
B9 B5 C1 C3 -152.26(11) . . . . ?
B9 B8 B12 B7 138.31(11) . . . . ?
B9 B8 B12 B10 37.32(10) . . . . ?
B9 B8 B12 B11 100.67(12) . . . . ?
B9 B10 B11 B6 -100.91(11) . . . . ?
B9 B10 B11 B7 -0.01(14) . . . . ?
B9 B10 B11 B12 37.39(10) . . . . ?
B9 B10 B11 C2 -61.13(13) . . . . ?
B9 B10 B12 B7 -100.35(11) . . . . ?
B9 B10 B12 B8 -37.36(10) . . . . ?
B9 B10 B12 B11 -137.83(11) . . . . ?
B10 B5 B6 B11 -38.03(11) . . . . ?
B10 B5 B6 C1 -134.79(11) . . . . ?
B10 B5 B6 C2 -98.72(11) . . . . ?
B10 B5 B9 B4 138.22(11) . . . . ?
B10 B5 B9 B8 101.47(12) . . . . ?
B10 B5 B9 B12 37.56(10) . . . . ?
B10 B5 C1 B3 -65.55(13) . . . . ?
B10 B5 C1 B4 -101.94(11) . . . . ?
B10 B5 C1 B6 39.46(10) . . . . ?
B10 B5 C1 C2 0.30(13) . . . . ?
B10 B5 C1 C3 145.21(11) . . . . ?
B10 B6 B11 B7 -101.10(12) . . . . ?
B10 B6 B11 B12 -37.55(11) . . . . ?
B10 B6 B11 C2 -133.94(11) . . . . ?
B10 B6 C1 B3 65.76(13) . . . . ?
B10 B6 C1 B4 -2.60(14) . . . . ?
B10 B6 C1 B5 -39.77(10) . . . . ?
B10 B6 C1 C2 97.55(11) . . . . ?
B10 B6 C1 C3 -154.28(11) . . . . ?
B10 B6 C2 B3 -66.44(13) . . . . ?
B10 B6 C2 B7 3.63(14) . . . . ?
B10 B6 C2 B11 40.18(10) . . . . ?
B10 B6 C2 C1 -99.15(10) . . . . ?
B10 B9 B12 B7 101.27(12) . . . . ?
B10 B9 B12 B8 138.26(10) . . . . ?
B10 B9 B12 B11 37.61(10) . . . . ?
B10 B11 B12 B7 -138.30(11) . . . . ?
B10 B11 B12 B8 -101.01(11) . . . . ?
B10 B11 B12 B9 -37.62(10) . . . . ?
B10 B11 C2 B3 66.51(14) . . . . ?
B10 B11 C2 B6 -40.00(10) . . . . ?
B10 B11 C2 B7 102.83(12) . . . . ?
B10 B11 C2 C1 -1.82(15) . . . . ?
B11 B6 B10 B5 137.55(12) . . . . ?
B11 B6 B10 B9 100.11(12) . . . . ?
B11 B6 B10 B12 37.05(10) . . . . ?
B11 B6 C1 B3 3.17(14) . . . . ?
B11 B6 C1 B4 -65.18(13) . . . . ?
B11 B6 C1 B5 -102.36(11) . . . . ?
B11 B6 C1 C2 34.96(9) . . . . ?
B11 B6 C1 C3 143.14(11) . . . . ?
B11 B6 C2 B3 -106.62(12) . . . . ?
B11 B6 C2 B7 -36.55(11) . . . . ?
B11 B6 C2 C1 -139.33(10) . . . . ?
B11 B7 B8 B3 -100.88(11) . . . . ?
B11 B7 B8 B4 -62.68(13) . . . . ?
B11 B7 B8 B9 0.51(13) . . . . ?
B11 B7 B8 B12 37.47(10) . . . . ?
B11 B7 B12 B8 -137.96(11) . . . . ?
B11 B7 B12 B9 -100.74(12) . . . . ?
B11 B7 B12 B10 -37.33(10) . . . . ?
B11 B7 C2 B3 142.87(11) . . . . ?
B11 B7 C2 B6 36.34(11) . . . . ?
B11 B7 C2 C1 104.25(12) . . . . ?
B11 B10 B12 B7 37.48(10) . . . . ?
B11 B10 B12 B8 100.47(11) . . . . ?
B11 B10 B12 B9 137.83(11) . . . . ?
B12 B7 B8 B3 -138.35(11) . . . . ?
B12 B7 B8 B4 -100.15(12) . . . . ?
B12 B7 B8 B9 -36.97(10) . . . . ?
B12 B7 B11 B6 100.83(11) . . . . ?
B12 B7 B11 B10 37.61(10) . . . . ?
B12 B7 B11 C2 133.98(11) . . . . ?
B12 B7 C2 B3 103.02(12) . . . . ?
B12 B7 C2 B6 -3.52(15) . . . . ?
B12 B7 C2 B11 -39.86(10) . . . . ?
B12 B7 C2 C1 64.39(14) . . . . ?
B12 B8 B9 B4 -138.14(11) . . . . ?
B12 B8 B9 B5 -101.19(11) . . . . ?
B12 B8 B9 B10 -37.58(10) . . . . ?
B12 B9 B10 B5 -138.19(11) . . . . ?
B12 B9 B10 B6 -100.70(12) . . . . ?
B12 B9 B10 B11 -37.30(10) . . . . ?
B12 B10 B11 B6 -138.29(11) . . . . ?
B12 B10 B11 B7 -37.40(10) . . . . ?
B12 B10 B11 C2 -98.52(12) . . . . ?
B12 B11 C2 B3 3.75(15) . . . . ?
B12 B11 C2 B6 -102.75(11) . . . . ?
B12 B11 C2 B7 40.07(10) . . . . ?
B12 B11 C2 C1 -64.58(14) . . . . ?
C1 B3 B4 B5 33.76(9) . . . . ?
C1 B3 B4 B8 134.93(11) . . . . ?
C1 B3 B4 B9 97.46(11) . . . . ?
C1 B3 B7 B8 -98.85(11) . . . . ?
C1 B3 B7 B11 1.96(14) . . . . ?
C1 B3 B7 B12 -61.24(13) . . . . ?
C1 B3 B7 C2 34.73(9) . . . . ?
C1 B3 B8 B4 -38.50(9) . . . . ?
C1 B3 B8 B7 98.89(12) . . . . ?
C1 B3 B8 B9 -1.34(14) . . . . ?
C1 B3 B8 B12 61.71(13) . . . . ?
C1 B3 C2 B6 -32.56(10) . . . . ?
C1 B3 C2 B7 -139.13(11) . . . . ?
C1 B3 C2 B11 -102.62(12) . . . . ?
C1 B4 B5 B6 34.36(9) . . . . ?
C1 B4 B5 B9 134.83(11) . . . . ?
C1 B4 B5 B10 97.43(11) . . . . ?
C1 B4 B8 B3 39.49(10) . . . . ?
C1 B4 B8 B7 1.27(14) . . . . ?
C1 B4 B8 B9 -98.94(11) . . . . ?
C1 B4 B8 B12 -61.84(13) . . . . ?
C1 B4 B9 B5 -38.98(10) . . . . ?
C1 B4 B9 B8 99.75(11) . . . . ?
C1 B4 B9 B10 -1.58(14) . . . . ?
C1 B4 B9 B12 62.17(13) . . . . ?
C1 B5 B6 B10 134.79(11) . . . . ?
C1 B5 B6 B11 96.76(11) . . . . ?
C1 B5 B6 C2 36.07(9) . . . . ?
C1 B5 B9 B4 38.75(9) . . . . ?
C1 B5 B9 B8 2.00(13) . . . . ?
C1 B5 B9 B10 -99.48(11) . . . . ?
C1 B5 B9 B12 -61.91(13) . . . . ?
C1 B5 B10 B6 -39.34(10) . . . . ?
C1 B5 B10 B9 98.62(11) . . . . ?
C1 B5 B10 B11 -1.40(14) . . . . ?
C1 B5 B10 B12 61.43(12) . . . . ?
C1 B6 B10 B5 38.87(10) . . . . ?
C1 B6 B10 B9 1.43(14) . . . . ?
C1 B6 B10 B11 -98.68(11) . . . . ?
C1 B6 B10 B12 -61.64(12) . . . . ?
C1 B6 B11 B7 -1.75(14) . . . . ?
C1 B6 B11 B10 99.35(11) . . . . ?
C1 B6 B11 B12 61.80(13) . . . . ?
C1 B6 B11 C2 -34.59(9) . . . . ?
C1 B6 C2 B3 32.71(10) . . . . ?
C1 B6 C2 B7 102.78(12) . . . . ?
C1 B6 C2 B11 139.33(10) . . . . ?
C1 C3 C4 C11 174.72(11) . . . . ?
C1 C3 C5 O1 -65.05(16) . . . . ?
C1 C3 C5 O2 110.71(12) . . . . ?
C2 B3 B4 B5 -2.41(13) . . . . ?
C2 B3 B4 B8 98.76(11) . . . . ?
C2 B3 B4 B9 61.29(13) . . . . ?
C2 B3 B4 C1 -36.17(9) . . . . ?
C2 B3 B7 B8 -133.59(12) . . . . ?
C2 B3 B7 B11 -32.77(10) . . . . ?
C2 B3 B7 B12 -95.97(12) . . . . ?
C2 B3 B8 B4 -97.89(11) . . . . ?
C2 B3 B8 B7 39.50(10) . . . . ?
C2 B3 B8 B9 -60.72(13) . . . . ?
C2 B3 B8 B12 2.32(14) . . . . ?
C2 B3 C1 B4 137.07(10) . . . . ?
C2 B3 C1 B5 100.42(11) . . . . ?
C2 B3 C1 B6 31.93(10) . . . . ?
C2 B3 C1 C3 -108.31(11) . . . . ?
C2 B6 B10 B5 98.38(11) . . . . ?
C2 B6 B10 B9 60.93(13) . . . . ?
C2 B6 B10 B11 -39.18(10) . . . . ?
C2 B6 B10 B12 -2.13(13) . . . . ?
C2 B6 B11 B7 32.84(10) . . . . ?
C2 B6 B11 B10 133.94(11) . . . . ?
C2 B6 B11 B12 96.39(12) . . . . ?
C2 B6 C1 B3 -31.79(10) . . . . ?
C2 B6 C1 B4 -100.14(11) . . . . ?
C2 B6 C1 B5 -137.32(10) . . . . ?
C2 B6 C1 C3 108.18(11) . . . . ?
C2 B7 B8 B3 -39.88(10) . . . . ?
C2 B7 B8 B4 -1.68(15) . . . . ?
C2 B7 B8 B9 61.51(13) . . . . ?
C2 B7 B8 B12 98.47(12) . . . . ?
C2 B7 B11 B6 -33.15(10) . . . . ?
C2 B7 B11 B10 -96.37(11) . . . . ?
C2 B7 B11 B12 -133.98(11) . . . . ?
C2 B7 B12 B8 -98.74(11) . . . . ?
C2 B7 B12 B9 -61.51(14) . . . . ?
C2 B7 B12 B10 1.90(14) . . . . ?
C2 B7 B12 B11 39.23(10) . . . . ?
C2 B11 B12 B7 -39.28(10) . . . . ?
C2 B11 B12 B8 -1.98(14) . . . . ?
C2 B11 B12 B9 61.41(14) . . . . ?
C2 B11 B12 B10 99.03(11) . . . . ?
C2 C1 C3 C4 -137.80(13) . . . . ?
C2 C1 C3 C5 39.93(15) . . . . ?
C3 C1 C2 B3 106.36(12) . . . . ?
C3 C1 C2 B6 -107.30(12) . . . . ?
C3 C1 C2 B7 145.25(12) . . . . ?
C3 C1 C2 B11 -145.91(11) . . . . ?
C3 C4 C11 N1 -12.92(19) . . . . ?
C3 C4 C11 C12 169.32(13) . . . . ?
C4 C3 C5 O1 112.65(15) . . . . ?
C4 C3 C5 O2 -71.59(15) . . . . ?
C4 C11 C12 C13 178.54(12) . . . . ?
C5 O2 C6 C7 -169.12(12) . . . . ?
C5 C3 C4 C11 -2.9(2) . . . . ?
C6 O2 C5 O1 -11.54(17) . . . . ?
C6 O2 C5 C3 172.77(10) . . . . ?
C11 N1 C15 C14 -0.2(2) . . . . ?
C11 C12 C13 C14 -0.9(2) . . . . ?
C12 C13 C14 C15 0.4(2) . . . . ?
C13 C14 C15 N1 0.1(2) . . . . ?
C15 N1 C11 C4 -178.06(12) . . . . ?
C15 N1 C11 C12 -0.37(19) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2015-06-10
_olex2_submission_special_instructions 'No special instructions were received'
