# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_ap273
_database_code_depnum_ccdc_archive 'CCDC 1562911'
loop_
_audit_author_name
_audit_author_address
'xavier Fontrodona'
;University of Girona
Spain
;
_audit_update_record             
;
2019-05-03 deposited with the CCDC.	2019-07-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C20 H28 B10), C H Cl3'
_chemical_formula_sum            'C41 H57 B20 Cl3'
_chemical_formula_weight         872.41

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

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                   17.596(5)
_cell_length_b                   11.332(3)
_cell_length_c                   25.121(7)
_cell_angle_alpha                90
_cell_angle_beta                 106.586(4)
_cell_angle_gamma                90
_cell_volume                     4801(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    6168
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      24.57

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_F_000             1816
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.884
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_process_details   'sadabs v2.10 bruker 2001'

_exptl_absorpt_coefficient_mu    0.223
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_reflns_number            33945
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.165
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5235
_reflns_number_gt                3792
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7   (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0679P)²+5.0622P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5235
_refine_ls_number_parameters     294
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0564
_refine_ls_wR_factor_ref         0.1564
_refine_ls_wR_factor_gt          0.1391
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 -0.03266(4) 0.87515(7) 0.19062(3) 0.0720(3) Uani 1 1 d . . . . .
Cl2 Cl 0.0000 1.09292(10) 0.2500 0.1186(7) Uani 1 2 d S T P . .
C1S C 0.0304(3) 0.9499(4) 0.2480(2) 0.0507(12) Uani 0.5 1 d . . P . .
H1SA H 0.0831 0.9505 0.2440 0.061 Uiso 0.5 1 d R U P . .
C1 C 0.13906(13) 0.5265(2) 0.24415(8) 0.0384(5) Uani 1 1 d . . . . .
H1 H 0.1352 0.5382 0.2868 0.058 Uiso 1 1 calc R U . . .
C2 C 0.21664(12) 0.56919(19) 0.22691(9) 0.0389(5) Uani 1 1 d . . . . .
H2 H 0.2670 0.6107 0.2575 0.058 Uiso 1 1 calc R U . . .
C13 C 0.17464(11) 0.24030(17) 0.14843(8) 0.0317(4) Uani 1 1 d . . . . .
C14 C 0.12221(13) 0.14928(19) 0.15045(8) 0.0371(5) Uani 1 1 d . . . . .
H14 H 0.0780 0.1656 0.1625 0.045 Uiso 1 1 calc R U . . .
C15 C 0.13431(14) 0.03481(19) 0.13489(9) 0.0422(5) Uani 1 1 d . . . . .
H15 H 0.0988 -0.0246 0.1370 0.051 Uiso 1 1 calc R U . . .
C16 C 0.19894(14) 0.00932(19) 0.11638(9) 0.0429(5) Uani 1 1 d . . . . .
H16 H 0.2071 -0.0673 0.1059 0.051 Uiso 1 1 calc R U . . .
C17 C 0.25140(13) 0.09719(19) 0.11334(9) 0.0416(5) Uani 1 1 d . . . . .
H17 H 0.2948 0.0803 0.1004 0.050 Uiso 1 1 calc R U . . .
C18 C 0.23956(12) 0.21094(18) 0.12952(8) 0.0369(5) Uani 1 1 d . . . . .
H18 H 0.2759 0.2694 0.1277 0.044 Uiso 1 1 calc R U . . .
C19 C -0.00674(12) 0.38648(18) 0.09492(8) 0.0355(5) Uani 1 1 d . . . . .
H19A H -0.0289 0.4421 0.0652 0.043 Uiso 1 1 calc R U . . .
H19B H 0.0121 0.3188 0.0787 0.043 Uiso 1 1 calc R U . . .
C20 C -0.07092(14) 0.3470(3) 0.11857(11) 0.0553(7) Uani 1 1 d . . . . .
H20 H -0.0948 0.4051 0.1344 0.066 Uiso 1 1 calc R U . . .
C21 C -0.09716(17) 0.2407(3) 0.11956(13) 0.0779(10) Uani 1 1 d . . . . .
H21A H -0.0754 0.1791 0.1043 0.093 Uiso 1 1 calc R U . . .
H21B H -0.1378 0.2258 0.1355 0.093 Uiso 1 1 calc R U . . .
C22 C 0.03353(12) 0.68778(17) 0.09109(8) 0.0324(4) Uani 1 1 d . . . . .
C23 C 0.06421(15) 0.75828(18) 0.05692(9) 0.0420(5) Uani 1 1 d . . . . .
H23 H 0.1180 0.7544 0.0598 0.050 Uiso 1 1 calc R U . . .
C24 C 0.01602(18) 0.8343(2) 0.01856(10) 0.0541(7) Uani 1 1 d . . . . .
H24 H 0.0380 0.8815 -0.0035 0.065 Uiso 1 1 calc R U . . .
C25 C -0.06365(18) 0.8404(2) 0.01289(10) 0.0564(7) Uani 1 1 d . . . . .
H25 H -0.0957 0.8914 -0.0129 0.068 Uiso 1 1 calc R U . . .
C26 C -0.09597(15) 0.7704(2) 0.04572(10) 0.0505(6) Uani 1 1 d . . . . .
H26 H -0.1501 0.7737 0.0420 0.061 Uiso 1 1 calc R U . . .
C27 C -0.04776(13) 0.6953(2) 0.08426(9) 0.0405(5) Uani 1 1 d . . . . .
H27 H -0.0702 0.6485 0.1062 0.049 Uiso 1 1 calc R U . . .
C28 C 0.15895(13) 0.47616(19) 0.05752(8) 0.0378(5) Uani 1 1 d . . . . .
H28A H 0.1506 0.3933 0.0480 0.045 Uiso 1 1 calc R U . . .
H28B H 0.1163 0.5201 0.0323 0.045 Uiso 1 1 calc R U . . .
C29 C 0.23515(16) 0.5133(2) 0.04823(10) 0.0539(6) Uani 1 1 d . . . . .
H29 H 0.2808 0.4782 0.0708 0.065 Uiso 1 1 calc R U . . .
C30 C 0.2450(2) 0.5883(3) 0.01265(12) 0.0702(8) Uani 1 1 d . . . . .
H30A H 0.2014 0.6261 -0.0110 0.084 Uiso 1 1 calc R U . . .
H30B H 0.2957 0.6049 0.0104 0.084 Uiso 1 1 calc R U . . .
B3 B 0.20333(15) 0.4213(2) 0.23436(10) 0.0394(6) Uani 1 1 d . . . . .
H3 H 0.2409 0.3650 0.2671 0.059 Uiso 1 1 calc R U . . .
B4 B 0.09911(14) 0.4032(2) 0.20959(9) 0.0345(5) Uani 1 1 d . . . . .
H4 H 0.0686 0.3338 0.2262 0.052 Uiso 1 1 calc R U . . .
B5 B 0.05555(13) 0.5439(2) 0.19130(9) 0.0328(5) Uani 1 1 d . . . . .
H5 H -0.0031 0.5650 0.1962 0.049 Uiso 1 1 calc R U . . .
B6 B 0.13213(14) 0.6512(2) 0.20459(9) 0.0353(5) Uani 1 1 d . . . . .
H6 H 0.1243 0.7413 0.2185 0.053 Uiso 1 1 calc R U . . .
B7 B 0.23624(14) 0.4789(2) 0.17907(10) 0.0362(5) Uani 1 1 d . . . . .
H7 H 0.2959 0.4591 0.1757 0.054 Uiso 1 1 calc R U . . .
B8 B 0.16025(13) 0.3705(2) 0.16576(9) 0.0308(5) Uani 1 1 d . . . . .
B9 B 0.06701(13) 0.4469(2) 0.13848(9) 0.0288(4) Uani 1 1 d . . . . .
B10 B 0.08792(13) 0.60253(19) 0.13564(9) 0.0289(4) Uani 1 1 d . . . . .
B11 B 0.19265(13) 0.6193(2) 0.16086(10) 0.0341(5) Uani 1 1 d . . . . .
H11 H 0.2242 0.6898 0.1458 0.051 Uiso 1 1 calc R U . . .
B12 B 0.15281(13) 0.49401(19) 0.11916(9) 0.0291(5) Uani 1 1 d . . . . .


_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 C1S 1.751(5) 2 ?
Cl1 C1S 1.764(5) . ?
Cl2 C1S 1.712(5) . ?
Cl2 C1S 1.712(5) 2 ?
C1S C1S 1.105(10) 2 ?
C1S Cl1 1.751(5) 2 ?
C1S H1SA 0.9600 . ?
C1 C2 1.620(3) . ?
C1 B5 1.687(3) . ?
C1 B4 1.688(3) . ?
C1 B3 1.709(3) . ?
C1 B6 1.712(3) . ?
C1 H1 1.1000 . ?
C2 B7 1.687(3) . ?
C2 B11 1.690(3) . ?
C2 B6 1.707(3) . ?
C2 B3 1.710(3) . ?
C2 H2 1.1000 . ?
C13 C14 1.394(3) . ?
C13 C18 1.397(3) . ?
C13 B8 1.579(3) . ?
C14 C15 1.389(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.377(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.375(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.385(3) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.487(3) . ?
C19 B9 1.594(3) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.292(4) . ?
C20 H20 0.9300 . ?
C21 H21A 0.9300 . ?
C21 H21B 0.9300 . ?
C22 C23 1.389(3) . ?
C22 C27 1.394(3) . ?
C22 B10 1.578(3) . ?
C23 C24 1.387(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.370(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.378(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.383(3) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C29 1.486(3) . ?
C28 B12 1.595(3) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.280(4) . ?
C29 H29 0.9300 . ?
C30 H30A 0.9300 . ?
C30 H30B 0.9300 . ?
B3 B8 1.769(3) . ?
B3 B4 1.772(3) . ?
B3 B7 1.775(4) . ?
B3 H3 1.1000 . ?
B4 B5 1.772(3) . ?
B4 B9 1.783(3) . ?
B4 B8 1.784(3) . ?
B4 H4 1.1000 . ?
B5 B6 1.774(3) . ?
B5 B9 1.778(3) . ?
B5 B10 1.782(3) . ?
B5 H5 1.1000 . ?
B6 B11 1.772(3) . ?
B6 B10 1.772(3) . ?
B6 H6 1.1000 . ?
B7 B11 1.770(3) . ?
B7 B8 1.775(3) . ?
B7 B12 1.786(3) . ?
B7 H7 1.1000 . ?
B8 B12 1.805(3) . ?
B8 B9 1.808(3) . ?
B9 B12 1.794(3) . ?
B9 B10 1.807(3) . ?
B10 B11 1.780(3) . ?
B10 B12 1.805(3) . ?
B11 B12 1.785(3) . ?
B11 H11 1.1000 . ?

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
C1S Cl1 C1S 36.6(3) 2 . ?
C1S Cl2 C1S 37.6(3) . 2 ?
C1S C1S Cl2 71.18(16) 2 . ?
C1S C1S Cl1 72.3(4) 2 2 ?
Cl2 C1S Cl1 111.1(3) . 2 ?
C1S C1S Cl1 71.0(4) 2 . ?
Cl2 C1S Cl1 110.5(3) . . ?
Cl1 C1S Cl1 109.7(3) 2 . ?
C1S C1S H1SA 179.3 2 . ?
Cl2 C1S H1SA 108.4 . . ?
Cl1 C1S H1SA 108.4 2 . ?
Cl1 C1S H1SA 108.7 . . ?
C2 C1 B5 111.45(16) . . ?
C2 C1 B4 111.63(16) . . ?
B5 C1 B4 63.32(13) . . ?
C2 C1 B3 61.77(14) . . ?
B5 C1 B3 115.59(16) . . ?
B4 C1 B3 62.89(14) . . ?
C2 C1 B6 61.56(13) . . ?
B5 C1 B6 62.93(13) . . ?
B4 C1 B6 115.74(16) . . ?
B3 C1 B6 115.65(17) . . ?
C2 C1 H1 121.0 . . ?
B5 C1 H1 118.0 . . ?
B4 C1 H1 117.9 . . ?
B3 C1 H1 116.8 . . ?
B6 C1 H1 116.9 . . ?
C1 C2 B7 111.62(16) . . ?
C1 C2 B11 111.71(15) . . ?
B7 C2 B11 63.21(14) . . ?
C1 C2 B6 61.89(14) . . ?
B7 C2 B6 115.62(16) . . ?
B11 C2 B6 62.89(13) . . ?
C1 C2 B3 61.68(14) . . ?
B7 C2 B3 62.97(14) . . ?
B11 C2 B3 115.70(16) . . ?
B6 C2 B3 115.85(17) . . ?
C1 C2 H2 120.9 . . ?
B7 C2 H2 118.0 . . ?
B11 C2 H2 118.0 . . ?
B6 C2 H2 116.7 . . ?
B3 C2 H2 116.8 . . ?
C14 C13 C18 116.74(19) . . ?
C14 C13 B8 121.42(18) . . ?
C18 C13 B8 121.83(18) . . ?
C15 C14 C13 121.6(2) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C16 C15 C14 119.9(2) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C17 C16 C15 120.0(2) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 119.9(2) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C17 C18 C13 121.8(2) . . ?
C17 C18 H18 119.1 . . ?
C13 C18 H18 119.1 . . ?
C20 C19 B9 114.67(18) . . ?
C20 C19 H19A 108.6 . . ?
B9 C19 H19A 108.6 . . ?
C20 C19 H19B 108.6 . . ?
B9 C19 H19B 108.6 . . ?
H19A C19 H19B 107.6 . . ?
C21 C20 C19 127.2(3) . . ?
C21 C20 H20 116.4 . . ?
C19 C20 H20 116.4 . . ?
C20 C21 H21A 120.0 . . ?
C20 C21 H21B 120.0 . . ?
H21A C21 H21B 120.0 . . ?
C23 C22 C27 117.06(19) . . ?
C23 C22 B10 121.75(19) . . ?
C27 C22 B10 121.20(18) . . ?
C24 C23 C22 121.2(2) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C25 C24 C23 120.6(2) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 C26 119.6(2) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C25 C26 C27 119.8(2) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C26 C27 C22 121.8(2) . . ?
C26 C27 H27 119.1 . . ?
C22 C27 H27 119.1 . . ?
C29 C28 B12 115.51(18) . . ?
C29 C28 H28A 108.4 . . ?
B12 C28 H28A 108.4 . . ?
C29 C28 H28B 108.4 . . ?
B12 C28 H28B 108.4 . . ?
H28A C28 H28B 107.5 . . ?
C30 C29 C28 127.3(3) . . ?
C30 C29 H29 116.4 . . ?
C28 C29 H29 116.4 . . ?
C29 C30 H30A 120.0 . . ?
C29 C30 H30B 120.0 . . ?
H30A C30 H30B 120.0 . . ?
C1 B3 C2 56.55(13) . . ?
C1 B3 B8 104.46(16) . . ?
C2 B3 B8 104.24(16) . . ?
C1 B3 B4 57.99(13) . . ?
C2 B3 B4 103.58(16) . . ?
B8 B3 B4 60.50(13) . . ?
C1 B3 B7 103.49(17) . . ?
C2 B3 B7 57.89(13) . . ?
B8 B3 B7 60.13(13) . . ?
B4 B3 B7 107.68(16) . . ?
C1 B3 H3 125.2 . . ?
C2 B3 H3 125.3 . . ?
B8 B3 H3 122.7 . . ?
B4 B3 H3 122.4 . . ?
B7 B3 H3 122.6 . . ?
C1 B4 B5 58.31(13) . . ?
C1 B4 B3 59.13(13) . . ?
B5 B4 B3 108.36(17) . . ?
C1 B4 B9 104.58(16) . . ?
B5 B4 B9 60.03(12) . . ?
B3 B4 B9 108.66(17) . . ?
C1 B4 B8 104.68(17) . . ?
B5 B4 B8 108.62(16) . . ?
B3 B4 B8 59.66(13) . . ?
B9 B4 B8 60.91(12) . . ?
C1 B4 H4 125.0 . . ?
B5 B4 H4 121.4 . . ?
B3 B4 H4 121.2 . . ?
B9 B4 H4 122.0 . . ?
B8 B4 H4 122.1 . . ?
C1 B5 B4 58.37(13) . . ?
C1 B5 B6 59.22(13) . . ?
B4 B5 B6 108.59(16) . . ?
C1 B5 B9 104.84(16) . . ?
B4 B5 B9 60.30(12) . . ?
B6 B5 B9 108.79(16) . . ?
C1 B5 B10 105.04(16) . . ?
B4 B5 B10 109.11(16) . . ?
B6 B5 B10 59.77(12) . . ?
B9 B5 B10 60.99(12) . . ?
C1 B5 H5 124.9 . . ?
B4 B5 H5 121.1 . . ?
B6 B5 H5 121.1 . . ?
B9 B5 H5 121.8 . . ?
B10 B5 H5 121.8 . . ?
C2 B6 C1 56.55(13) . . ?
C2 B6 B11 58.08(13) . . ?
C1 B6 B11 103.64(16) . . ?
C2 B6 B10 104.46(16) . . ?
C1 B6 B10 104.42(16) . . ?
B11 B6 B10 60.29(13) . . ?
C2 B6 B5 103.43(17) . . ?
C1 B6 B5 57.85(13) . . ?
B11 B6 B5 107.59(16) . . ?
B10 B6 B5 60.32(12) . . ?
C2 B6 H6 125.2 . . ?
C1 B6 H6 125.3 . . ?
B11 B6 H6 122.5 . . ?
B10 B6 H6 122.6 . . ?
B5 B6 H6 122.6 . . ?
C2 B7 B11 58.46(13) . . ?
C2 B7 B3 59.14(14) . . ?
B11 B7 B3 108.61(17) . . ?
C2 B7 B8 104.93(17) . . ?
B11 B7 B8 109.02(16) . . ?
B3 B7 B8 59.78(13) . . ?
C2 B7 B12 104.83(16) . . ?
B11 B7 B12 60.28(13) . . ?
B3 B7 B12 108.77(16) . . ?
B8 B7 B12 60.92(12) . . ?
C2 B7 H7 124.9 . . ?
B11 B7 H7 121.1 . . ?
B3 B7 H7 121.1 . . ?
B8 B7 H7 121.9 . . ?
B12 B7 H7 121.8 . . ?
C13 B8 B3 120.96(17) . . ?
C13 B8 B7 121.78(17) . . ?
B3 B8 B7 60.09(14) . . ?
C13 B8 B4 122.46(18) . . ?
B3 B8 B4 59.84(13) . . ?
B7 B8 B4 107.13(16) . . ?
C13 B8 B12 122.22(16) . . ?
B3 B8 B12 108.15(16) . . ?
B7 B8 B12 59.83(13) . . ?
B4 B8 B12 107.12(16) . . ?
C13 B8 B9 122.86(16) . . ?
B3 B8 B9 107.68(16) . . ?
B7 B8 B9 107.06(16) . . ?
B4 B8 B9 59.52(12) . . ?
B12 B8 B9 59.53(12) . . ?
C19 B9 B5 122.32(17) . . ?
C19 B9 B4 122.11(17) . . ?
B5 B9 B4 59.67(12) . . ?
C19 B9 B12 121.67(16) . . ?
B5 B9 B12 107.56(15) . . ?
B4 B9 B12 107.66(15) . . ?
C19 B9 B10 121.84(16) . . ?
B5 B9 B10 59.61(12) . . ?
B4 B9 B10 107.51(15) . . ?
B12 B9 B10 60.17(12) . . ?
C19 B9 B8 121.81(17) . . ?
B5 B9 B8 107.28(15) . . ?
B4 B9 B8 59.57(12) . . ?
B12 B9 B8 60.15(12) . . ?
B10 B9 B8 108.02(15) . . ?
C22 B10 B6 120.71(17) . . ?
C22 B10 B11 122.93(17) . . ?
B6 B10 B11 59.85(13) . . ?
C22 B10 B5 121.31(17) . . ?
B6 B10 B5 59.90(13) . . ?
B11 B10 B5 106.92(15) . . ?
C22 B10 B12 123.34(16) . . ?
B6 B10 B12 107.85(15) . . ?
B11 B10 B12 59.74(12) . . ?
B5 B10 B12 106.92(15) . . ?
C22 B10 B9 122.43(16) . . ?
B6 B10 B9 107.62(15) . . ?
B11 B10 B9 107.00(15) . . ?
B5 B10 B9 59.40(12) . . ?
B12 B10 B9 59.57(12) . . ?
C2 B11 B7 58.34(13) . . ?
C2 B11 B6 59.03(13) . . ?
B7 B11 B6 108.41(17) . . ?
C2 B11 B10 104.86(16) . . ?
B7 B11 B10 108.90(16) . . ?
B6 B11 B10 59.86(13) . . ?
C2 B11 B12 104.76(16) . . ?
B7 B11 B12 60.31(13) . . ?
B6 B11 B12 108.73(16) . . ?
B10 B11 B12 60.83(12) . . ?
C2 B11 H11 125.0 . . ?
B7 B11 H11 121.2 . . ?
B6 B11 H11 121.2 . . ?
B10 B11 H11 121.9 . . ?
B12 B11 H11 121.9 . . ?
C28 B12 B11 123.12(17) . . ?
C28 B12 B7 122.60(17) . . ?
B11 B12 B7 59.41(13) . . ?
C28 B12 B9 121.35(16) . . ?
B11 B12 B9 107.31(15) . . ?
B7 B12 B9 107.23(15) . . ?
C28 B12 B10 122.12(17) . . ?
B11 B12 B10 59.43(12) . . ?
B7 B12 B10 107.08(15) . . ?
B9 B12 B10 60.27(12) . . ?
C28 B12 B8 121.24(17) . . ?
B11 B12 B8 107.01(15) . . ?
B7 B12 B8 59.26(13) . . ?
B9 B12 B8 60.31(12) . . ?
B10 B12 B8 108.23(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
C1S Cl2 C1S Cl1 -61.6(4) 2 . . 2 ?
C1S Cl2 C1S Cl1 60.4(4) 2 . . . ?
C1S Cl1 C1S Cl2 -60.5(3) 2 . . . ?
C1S Cl1 C1S Cl1 62.4(4) 2 . . 2 ?
B5 C1 C2 B7 -68.7(2) . . . . ?
B4 C1 C2 B7 0.1(2) . . . . ?
B3 C1 C2 B7 39.76(16) . . . . ?
B6 C1 C2 B7 -108.40(18) . . . . ?
B5 C1 C2 B11 0.0(2) . . . . ?
B4 C1 C2 B11 68.7(2) . . . . ?
B3 C1 C2 B11 108.40(18) . . . . ?
B6 C1 C2 B11 -39.75(16) . . . . ?
B5 C1 C2 B6 39.75(16) . . . . ?
B4 C1 C2 B6 108.45(17) . . . . ?
B3 C1 C2 B6 148.15(16) . . . . ?
B5 C1 C2 B3 -108.41(18) . . . . ?
B4 C1 C2 B3 -39.70(16) . . . . ?
B6 C1 C2 B3 -148.15(16) . . . . ?
C18 C13 C14 C15 0.5(3) . . . . ?
B8 C13 C14 C15 179.55(18) . . . . ?
C13 C14 C15 C16 -0.7(3) . . . . ?
C14 C15 C16 C17 0.0(3) . . . . ?
C15 C16 C17 C18 0.7(3) . . . . ?
C16 C17 C18 C13 -0.9(3) . . . . ?
C14 C13 C18 C17 0.2(3) . . . . ?
B8 C13 C18 C17 -178.78(19) . . . . ?
B9 C19 C20 C21 -119.9(3) . . . . ?
C27 C22 C23 C24 1.2(3) . . . . ?
B10 C22 C23 C24 -178.92(19) . . . . ?
C22 C23 C24 C25 -0.9(3) . . . . ?
C23 C24 C25 C26 0.1(4) . . . . ?
C24 C25 C26 C27 0.4(4) . . . . ?
C25 C26 C27 C22 -0.1(3) . . . . ?
C23 C22 C27 C26 -0.7(3) . . . . ?
B10 C22 C27 C26 179.4(2) . . . . ?
B12 C28 C29 C30 -123.2(3) . . . . ?
B5 C1 B3 C2 101.72(19) . . . . ?
B4 C1 B3 C2 138.16(16) . . . . ?
B6 C1 B3 C2 30.98(16) . . . . ?
C2 C1 B3 B8 -97.70(18) . . . . ?
B5 C1 B3 B8 4.0(2) . . . . ?
B4 C1 B3 B8 40.46(16) . . . . ?
B6 C1 B3 B8 -66.7(2) . . . . ?
C2 C1 B3 B4 -138.16(16) . . . . ?
B5 C1 B3 B4 -36.43(17) . . . . ?
B6 C1 B3 B4 -107.18(18) . . . . ?
C2 C1 B3 B7 -35.54(14) . . . . ?
B5 C1 B3 B7 66.2(2) . . . . ?
B4 C1 B3 B7 102.61(17) . . . . ?
B6 C1 B3 B7 -4.6(2) . . . . ?
B7 C2 B3 C1 -138.13(16) . . . . ?
B11 C2 B3 C1 -101.94(18) . . . . ?
B6 C2 B3 C1 -31.14(16) . . . . ?
C1 C2 B3 B8 98.12(17) . . . . ?
B7 C2 B3 B8 -40.01(15) . . . . ?
B11 C2 B3 B8 -3.8(2) . . . . ?
B6 C2 B3 B8 67.0(2) . . . . ?
C1 C2 B3 B4 35.59(15) . . . . ?
B7 C2 B3 B4 -102.54(17) . . . . ?
B11 C2 B3 B4 -66.4(2) . . . . ?
B6 C2 B3 B4 4.4(2) . . . . ?
C1 C2 B3 B7 138.13(16) . . . . ?
B11 C2 B3 B7 36.19(17) . . . . ?
B6 C2 B3 B7 106.99(18) . . . . ?
C2 C1 B4 B5 -103.95(18) . . . . ?
B3 C1 B4 B5 -143.17(17) . . . . ?
B6 C1 B4 B5 -36.13(17) . . . . ?
C2 C1 B4 B3 39.22(16) . . . . ?
B5 C1 B4 B3 143.17(17) . . . . ?
B6 C1 B4 B3 107.04(19) . . . . ?
C2 C1 B4 B9 -64.1(2) . . . . ?
B5 C1 B4 B9 39.89(15) . . . . ?
B3 C1 B4 B9 -103.27(17) . . . . ?
B6 C1 B4 B9 3.8(2) . . . . ?
C2 C1 B4 B8 -0.9(2) . . . . ?
B5 C1 B4 B8 103.08(16) . . . . ?
B3 C1 B4 B8 -40.09(15) . . . . ?
B6 C1 B4 B8 66.9(2) . . . . ?
C2 B3 B4 C1 -34.93(15) . . . . ?
B8 B3 B4 C1 -133.79(17) . . . . ?
B7 B3 B4 C1 -95.13(18) . . . . ?
C1 B3 B4 B5 32.51(15) . . . . ?
C2 B3 B4 B5 -2.4(2) . . . . ?
B8 B3 B4 B5 -101.28(17) . . . . ?
B7 B3 B4 B5 -62.6(2) . . . . ?
C1 B3 B4 B9 96.18(18) . . . . ?
C2 B3 B4 B9 61.2(2) . . . . ?
B8 B3 B4 B9 -37.61(15) . . . . ?
B7 B3 B4 B9 1.1(2) . . . . ?
C1 B3 B4 B8 133.79(17) . . . . ?
C2 B3 B4 B8 98.86(17) . . . . ?
B7 B3 B4 B8 38.66(15) . . . . ?
C2 C1 B5 B4 104.23(18) . . . . ?
B3 C1 B5 B4 36.27(18) . . . . ?
B6 C1 B5 B4 143.38(17) . . . . ?
C2 C1 B5 B6 -39.15(16) . . . . ?
B4 C1 B5 B6 -143.38(17) . . . . ?
B3 C1 B5 B6 -107.1(2) . . . . ?
C2 C1 B5 B9 64.1(2) . . . . ?
B4 C1 B5 B9 -40.08(15) . . . . ?
B3 C1 B5 B9 -3.8(2) . . . . ?
B6 C1 B5 B9 103.30(17) . . . . ?
C2 C1 B5 B10 0.8(2) . . . . ?
B4 C1 B5 B10 -103.45(17) . . . . ?
B3 C1 B5 B10 -67.2(2) . . . . ?
B6 C1 B5 B10 39.93(15) . . . . ?
B3 B4 B5 C1 -32.83(15) . . . . ?
B9 B4 B5 C1 -134.23(17) . . . . ?
B8 B4 B5 C1 -96.10(18) . . . . ?
C1 B4 B5 B6 32.73(15) . . . . ?
B3 B4 B5 B6 -0.1(2) . . . . ?
B9 B4 B5 B6 -101.50(17) . . . . ?
B8 B4 B5 B6 -63.37(19) . . . . ?
C1 B4 B5 B9 134.23(17) . . . . ?
B3 B4 B5 B9 101.40(17) . . . . ?
B8 B4 B5 B9 38.13(14) . . . . ?
C1 B4 B5 B10 96.26(17) . . . . ?
B3 B4 B5 B10 63.44(19) . . . . ?
B9 B4 B5 B10 -37.97(14) . . . . ?
B8 B4 B5 B10 0.2(2) . . . . ?
B7 C2 B6 C1 101.95(19) . . . . ?
B11 C2 B6 C1 138.13(16) . . . . ?
B3 C2 B6 C1 31.07(16) . . . . ?
C1 C2 B6 B11 -138.13(16) . . . . ?
B7 C2 B6 B11 -36.18(17) . . . . ?
B3 C2 B6 B11 -107.05(18) . . . . ?
C1 C2 B6 B10 -97.92(17) . . . . ?
B7 C2 B6 B10 4.0(2) . . . . ?
B11 C2 B6 B10 40.21(15) . . . . ?
B3 C2 B6 B10 -66.8(2) . . . . ?
C1 C2 B6 B5 -35.57(14) . . . . ?
B7 C2 B6 B5 66.4(2) . . . . ?
B11 C2 B6 B5 102.55(16) . . . . ?
B3 C2 B6 B5 -4.5(2) . . . . ?
B5 C1 B6 C2 -138.06(16) . . . . ?
B4 C1 B6 C2 -101.79(18) . . . . ?
B3 C1 B6 C2 -31.04(16) . . . . ?
C2 C1 B6 B11 35.66(14) . . . . ?
B5 C1 B6 B11 -102.40(16) . . . . ?
B4 C1 B6 B11 -66.1(2) . . . . ?
B3 C1 B6 B11 4.6(2) . . . . ?
C2 C1 B6 B10 98.00(16) . . . . ?
B5 C1 B6 B10 -40.06(15) . . . . ?
B4 C1 B6 B10 -3.8(2) . . . . ?
B3 C1 B6 B10 67.0(2) . . . . ?
C2 C1 B6 B5 138.06(16) . . . . ?
B4 C1 B6 B5 36.27(17) . . . . ?
B3 C1 B6 B5 107.02(18) . . . . ?
C1 B5 B6 C2 34.98(14) . . . . ?
B4 B5 B6 C2 2.6(2) . . . . ?
B9 B5 B6 C2 -61.46(19) . . . . ?
B10 B5 B6 C2 -99.17(16) . . . . ?
B4 B5 B6 C1 -32.40(15) . . . . ?
B9 B5 B6 C1 -96.44(17) . . . . ?
B10 B5 B6 C1 -134.15(16) . . . . ?
C1 B5 B6 B11 95.34(17) . . . . ?
B4 B5 B6 B11 62.94(19) . . . . ?
B9 B5 B6 B11 -1.1(2) . . . . ?
B10 B5 B6 B11 -38.82(15) . . . . ?
C1 B5 B6 B10 134.15(16) . . . . ?
B4 B5 B6 B10 101.76(17) . . . . ?
B9 B5 B6 B10 37.71(15) . . . . ?
C1 C2 B7 B11 104.22(17) . . . . ?
B6 C2 B7 B11 36.06(17) . . . . ?
B3 C2 B7 B11 143.41(17) . . . . ?
C1 C2 B7 B3 -39.20(16) . . . . ?
B11 C2 B7 B3 -143.41(17) . . . . ?
B6 C2 B7 B3 -107.4(2) . . . . ?
C1 C2 B7 B8 0.8(2) . . . . ?
B11 C2 B7 B8 -103.42(17) . . . . ?
B6 C2 B7 B8 -67.4(2) . . . . ?
B3 C2 B7 B8 39.99(15) . . . . ?
C1 C2 B7 B12 64.1(2) . . . . ?
B11 C2 B7 B12 -40.15(15) . . . . ?
B6 C2 B7 B12 -4.1(2) . . . . ?
B3 C2 B7 B12 103.26(17) . . . . ?
C1 B3 B7 C2 34.94(14) . . . . ?
B8 B3 B7 C2 134.05(17) . . . . ?
B4 B3 B7 C2 95.22(17) . . . . ?
C1 B3 B7 B11 2.5(2) . . . . ?
C2 B3 B7 B11 -32.41(14) . . . . ?
B8 B3 B7 B11 101.64(17) . . . . ?
B4 B3 B7 B11 62.8(2) . . . . ?
C1 B3 B7 B8 -99.12(17) . . . . ?
C2 B3 B7 B8 -134.05(17) . . . . ?
B4 B3 B7 B8 -38.83(15) . . . . ?
C1 B3 B7 B12 -61.49(19) . . . . ?
C2 B3 B7 B12 -96.43(17) . . . . ?
B8 B3 B7 B12 37.62(15) . . . . ?
B4 B3 B7 B12 -1.2(2) . . . . ?
C14 C13 B8 B3 93.2(2) . . . . ?
C18 C13 B8 B3 -87.9(2) . . . . ?
C14 C13 B8 B7 165.00(18) . . . . ?
C18 C13 B8 B7 -16.1(3) . . . . ?
C14 C13 B8 B4 21.4(3) . . . . ?
C18 C13 B8 B4 -159.62(18) . . . . ?
C14 C13 B8 B12 -123.0(2) . . . . ?
C18 C13 B8 B12 56.0(3) . . . . ?
C14 C13 B8 B9 -50.8(3) . . . . ?
C18 C13 B8 B9 128.1(2) . . . . ?
C1 B3 B8 C13 -151.24(19) . . . . ?
C2 B3 B8 C13 150.21(18) . . . . ?
B4 B3 B8 C13 -112.0(2) . . . . ?
B7 B3 B8 C13 111.3(2) . . . . ?
C1 B3 B8 B7 97.45(18) . . . . ?
C2 B3 B8 B7 38.90(15) . . . . ?
B4 B3 B8 B7 136.65(17) . . . . ?
C1 B3 B8 B4 -39.21(16) . . . . ?
C2 B3 B8 B4 -97.75(17) . . . . ?
B7 B3 B8 B4 -136.65(17) . . . . ?
C1 B3 B8 B12 60.5(2) . . . . ?
C2 B3 B8 B12 1.9(2) . . . . ?
B4 B3 B8 B12 99.66(17) . . . . ?
B7 B3 B8 B12 -36.99(15) . . . . ?
C1 B3 B8 B9 -2.4(2) . . . . ?
C2 B3 B8 B9 -61.0(2) . . . . ?
B4 B3 B8 B9 36.76(15) . . . . ?
B7 B3 B8 B9 -99.89(17) . . . . ?
C2 B7 B8 C13 -149.66(18) . . . . ?
B11 B7 B8 C13 149.07(18) . . . . ?
B3 B7 B8 C13 -110.0(2) . . . . ?
B12 B7 B8 C13 111.4(2) . . . . ?
C2 B7 B8 B3 -39.68(15) . . . . ?
B11 B7 B8 B3 -100.94(18) . . . . ?
B12 B7 B8 B3 -138.59(17) . . . . ?
C2 B7 B8 B4 -1.3(2) . . . . ?
B11 B7 B8 B4 -62.6(2) . . . . ?
B3 B7 B8 B4 38.39(15) . . . . ?
B12 B7 B8 B4 -100.20(16) . . . . ?
C2 B7 B8 B12 98.91(17) . . . . ?
B11 B7 B8 B12 37.65(15) . . . . ?
B3 B7 B8 B12 138.59(17) . . . . ?
C2 B7 B8 B9 61.28(19) . . . . ?
B11 B7 B8 B9 0.0(2) . . . . ?
B3 B7 B8 B9 100.96(17) . . . . ?
B12 B7 B8 B9 -37.64(14) . . . . ?
C1 B4 B8 C13 149.43(17) . . . . ?
B5 B4 B8 C13 -149.57(18) . . . . ?
B3 B4 B8 C13 109.6(2) . . . . ?
B9 B4 B8 C13 -111.8(2) . . . . ?
C1 B4 B8 B3 39.83(15) . . . . ?
B5 B4 B8 B3 100.83(18) . . . . ?
B9 B4 B8 B3 138.57(17) . . . . ?
C1 B4 B8 B7 1.3(2) . . . . ?
B5 B4 B8 B7 62.32(19) . . . . ?
B3 B4 B8 B7 -38.51(16) . . . . ?
B9 B4 B8 B7 100.06(17) . . . . ?
C1 B4 B8 B12 -61.59(18) . . . . ?
B5 B4 B8 B12 -0.6(2) . . . . ?
B3 B4 B8 B12 -101.42(17) . . . . ?
B9 B4 B8 B12 37.16(14) . . . . ?
C1 B4 B8 B9 -98.75(16) . . . . ?
B5 B4 B8 B9 -37.74(15) . . . . ?
B3 B4 B8 B9 -138.57(17) . . . . ?
C20 C19 B9 B5 -39.1(3) . . . . ?
C20 C19 B9 B4 32.9(3) . . . . ?
C20 C19 B9 B12 176.81(19) . . . . ?
C20 C19 B9 B10 -110.9(2) . . . . ?
C20 C19 B9 B8 104.6(2) . . . . ?
C1 B5 B9 C19 150.14(18) . . . . ?
B4 B5 B9 C19 111.0(2) . . . . ?
B6 B5 B9 C19 -147.83(18) . . . . ?
B10 B5 B9 C19 -110.6(2) . . . . ?
C1 B5 B9 B4 39.13(15) . . . . ?
B6 B5 B9 B4 101.16(17) . . . . ?
B10 B5 B9 B4 138.34(16) . . . . ?
C1 B5 B9 B12 -61.44(19) . . . . ?
B4 B5 B9 B12 -100.57(17) . . . . ?
B6 B5 B9 B12 0.6(2) . . . . ?
B10 B5 B9 B12 37.77(14) . . . . ?
C1 B5 B9 B10 -99.21(17) . . . . ?
B4 B5 B9 B10 -138.34(16) . . . . ?
B6 B5 B9 B10 -37.18(15) . . . . ?
C1 B5 B9 B8 1.9(2) . . . . ?
B4 B5 B9 B8 -37.21(15) . . . . ?
B6 B5 B9 B8 63.96(19) . . . . ?
B10 B5 B9 B8 101.14(16) . . . . ?
C1 B4 B9 C19 -150.40(18) . . . . ?
B5 B4 B9 C19 -111.4(2) . . . . ?
B3 B4 B9 C19 147.75(19) . . . . ?
B8 B4 B9 C19 110.7(2) . . . . ?
C1 B4 B9 B5 -39.05(15) . . . . ?
B3 B4 B9 B5 -100.90(18) . . . . ?
B8 B4 B9 B5 -137.96(17) . . . . ?
C1 B4 B9 B12 61.35(19) . . . . ?
B5 B4 B9 B12 100.40(17) . . . . ?
B3 B4 B9 B12 -0.5(2) . . . . ?
B8 B4 B9 B12 -37.56(15) . . . . ?
C1 B4 B9 B10 -2.1(2) . . . . ?
B5 B4 B9 B10 36.96(15) . . . . ?
B3 B4 B9 B10 -63.94(19) . . . . ?
B8 B4 B9 B10 -101.01(16) . . . . ?
C1 B4 B9 B8 98.91(17) . . . . ?
B5 B4 B9 B8 137.96(17) . . . . ?
B3 B4 B9 B8 37.06(15) . . . . ?
C13 B8 B9 C19 0.0(3) . . . . ?
B3 B8 B9 C19 -148.06(18) . . . . ?
B7 B8 B9 C19 148.65(18) . . . . ?
B4 B8 B9 C19 -111.2(2) . . . . ?
B12 B8 B9 C19 110.88(19) . . . . ?
C13 B8 B9 B5 148.42(18) . . . . ?
B3 B8 B9 B5 0.3(2) . . . . ?
B7 B8 B9 B5 -62.94(19) . . . . ?
B4 B8 B9 B5 37.25(15) . . . . ?
B12 B8 B9 B5 -100.71(16) . . . . ?
C13 B8 B9 B4 111.2(2) . . . . ?
B3 B8 B9 B4 -36.90(16) . . . . ?
B7 B8 B9 B4 -100.19(17) . . . . ?
B12 B8 B9 B4 -137.96(16) . . . . ?
C13 B8 B9 B12 -110.9(2) . . . . ?
B3 B8 B9 B12 101.05(17) . . . . ?
B7 B8 B9 B12 37.77(14) . . . . ?
B4 B8 B9 B12 137.96(16) . . . . ?
C13 B8 B9 B10 -148.71(18) . . . . ?
B3 B8 B9 B10 63.22(19) . . . . ?
B7 B8 B9 B10 -0.06(19) . . . . ?
B4 B8 B9 B10 100.13(16) . . . . ?
B12 B8 B9 B10 -37.83(14) . . . . ?
C23 C22 B10 B6 91.3(2) . . . . ?
C27 C22 B10 B6 -88.9(2) . . . . ?
C23 C22 B10 B11 19.4(3) . . . . ?
C27 C22 B10 B11 -160.73(18) . . . . ?
C23 C22 B10 B5 162.55(18) . . . . ?
C27 C22 B10 B5 -17.6(3) . . . . ?
C23 C22 B10 B12 -53.6(3) . . . . ?
C27 C22 B10 B12 126.3(2) . . . . ?
C23 C22 B10 B9 -126.1(2) . . . . ?
C27 C22 B10 B9 53.8(3) . . . . ?
C2 B6 B10 C22 -151.83(18) . . . . ?
C1 B6 B10 C22 149.60(18) . . . . ?
B11 B6 B10 C22 -112.7(2) . . . . ?
B5 B6 B10 C22 110.8(2) . . . . ?
C2 B6 B10 B11 -39.11(15) . . . . ?
C1 B6 B10 B11 -97.69(17) . . . . ?
B5 B6 B10 B11 -136.53(17) . . . . ?
C2 B6 B10 B5 97.42(18) . . . . ?
C1 B6 B10 B5 38.85(14) . . . . ?
B11 B6 B10 B5 136.53(17) . . . . ?
C2 B6 B10 B12 -2.2(2) . . . . ?
C1 B6 B10 B12 -60.75(19) . . . . ?
B11 B6 B10 B12 36.94(15) . . . . ?
B5 B6 B10 B12 -99.59(16) . . . . ?
C2 B6 B10 B9 60.69(19) . . . . ?
C1 B6 B10 B9 2.1(2) . . . . ?
B11 B6 B10 B9 99.80(17) . . . . ?
B5 B6 B10 B9 -36.73(14) . . . . ?
C1 B5 B10 C22 -149.44(17) . . . . ?
B4 B5 B10 C22 149.35(17) . . . . ?
B6 B5 B10 C22 -109.8(2) . . . . ?
B9 B5 B10 C22 111.69(19) . . . . ?
C1 B5 B10 B6 -39.66(15) . . . . ?
B4 B5 B10 B6 -100.87(17) . . . . ?
B9 B5 B10 B6 -138.53(16) . . . . ?
C1 B5 B10 B11 -1.2(2) . . . . ?
B4 B5 B10 B11 -62.42(19) . . . . ?
B6 B5 B10 B11 38.45(15) . . . . ?
B9 B5 B10 B11 -100.08(16) . . . . ?
C1 B5 B10 B12 61.53(18) . . . . ?
B4 B5 B10 B12 0.3(2) . . . . ?
B6 B5 B10 B12 101.19(16) . . . . ?
B9 B5 B10 B12 -37.35(14) . . . . ?
C1 B5 B10 B9 98.87(16) . . . . ?
B4 B5 B10 B9 37.67(15) . . . . ?
B6 B5 B10 B9 138.53(16) . . . . ?
C19 B9 B10 C22 1.6(3) . . . . ?
B5 B9 B10 C22 -109.9(2) . . . . ?
B4 B9 B10 C22 -146.83(18) . . . . ?
B12 B9 B10 C22 112.5(2) . . . . ?
B8 B9 B10 C22 150.28(17) . . . . ?
C19 B9 B10 B6 148.38(18) . . . . ?
B5 B9 B10 B6 36.95(15) . . . . ?
B4 B9 B10 B6 0.0(2) . . . . ?
B12 B9 B10 B6 -100.74(16) . . . . ?
B8 B9 B10 B6 -62.92(18) . . . . ?
C19 B9 B10 B11 -148.62(18) . . . . ?
B5 B9 B10 B11 99.95(16) . . . . ?
B4 B9 B10 B11 62.97(19) . . . . ?
B12 B9 B10 B11 -37.74(14) . . . . ?
B8 B9 B10 B11 0.09(19) . . . . ?
C19 B9 B10 B5 111.4(2) . . . . ?
B4 B9 B10 B5 -36.98(15) . . . . ?
B12 B9 B10 B5 -137.69(15) . . . . ?
B8 B9 B10 B5 -99.87(16) . . . . ?
C19 B9 B10 B12 -110.9(2) . . . . ?
B5 B9 B10 B12 137.69(15) . . . . ?
B4 B9 B10 B12 100.71(16) . . . . ?
B8 B9 B10 B12 37.83(14) . . . . ?
C1 C2 B11 B7 -104.07(18) . . . . ?
B6 C2 B11 B7 -143.39(17) . . . . ?
B3 C2 B11 B7 -36.10(17) . . . . ?
C1 C2 B11 B6 39.32(16) . . . . ?
B7 C2 B11 B6 143.39(17) . . . . ?
B3 C2 B11 B6 107.29(19) . . . . ?
C1 C2 B11 B10 -0.8(2) . . . . ?
B7 C2 B11 B10 103.30(17) . . . . ?
B6 C2 B11 B10 -40.09(15) . . . . ?
B3 C2 B11 B10 67.2(2) . . . . ?
C1 C2 B11 B12 -63.9(2) . . . . ?
B7 C2 B11 B12 40.15(15) . . . . ?
B6 C2 B11 B12 -103.25(17) . . . . ?
B3 C2 B11 B12 4.0(2) . . . . ?
B3 B7 B11 C2 32.68(15) . . . . ?
B8 B7 B11 C2 96.21(18) . . . . ?
B12 B7 B11 C2 134.13(17) . . . . ?
C2 B7 B11 B6 -32.61(15) . . . . ?
B3 B7 B11 B6 0.1(2) . . . . ?
B8 B7 B11 B6 63.6(2) . . . . ?
B12 B7 B11 B6 101.52(17) . . . . ?
C2 B7 B11 B10 -96.16(17) . . . . ?
B3 B7 B11 B10 -63.5(2) . . . . ?
B8 B7 B11 B10 0.0(2) . . . . ?
B12 B7 B11 B10 37.97(15) . . . . ?
C2 B7 B11 B12 -134.13(17) . . . . ?
B3 B7 B11 B12 -101.46(17) . . . . ?
B8 B7 B11 B12 -37.93(15) . . . . ?
C1 B6 B11 C2 -34.97(14) . . . . ?
B10 B6 B11 C2 -133.97(17) . . . . ?
B5 B6 B11 C2 -95.14(17) . . . . ?
C2 B6 B11 B7 32.34(15) . . . . ?
C1 B6 B11 B7 -2.6(2) . . . . ?
B10 B6 B11 B7 -101.63(17) . . . . ?
B5 B6 B11 B7 -62.80(19) . . . . ?
C2 B6 B11 B10 133.97(17) . . . . ?
C1 B6 B11 B10 99.00(16) . . . . ?
B5 B6 B11 B10 38.83(15) . . . . ?
C2 B6 B11 B12 96.34(18) . . . . ?
C1 B6 B11 B12 61.37(19) . . . . ?
B10 B6 B11 B12 -37.63(15) . . . . ?
B5 B6 B11 B12 1.2(2) . . . . ?
C22 B10 B11 C2 148.80(17) . . . . ?
B6 B10 B11 C2 39.68(15) . . . . ?
B5 B10 B11 C2 1.2(2) . . . . ?
B12 B10 B11 C2 -98.85(17) . . . . ?
B9 B10 B11 C2 -61.19(18) . . . . ?
C22 B10 B11 B7 -150.09(18) . . . . ?
B6 B10 B11 B7 100.79(18) . . . . ?
B5 B10 B11 B7 62.3(2) . . . . ?
B12 B10 B11 B7 -37.74(15) . . . . ?
B9 B10 B11 B7 -0.1(2) . . . . ?
C22 B10 B11 B6 109.1(2) . . . . ?
B5 B10 B11 B6 -38.47(15) . . . . ?
B12 B10 B11 B6 -138.53(17) . . . . ?
B9 B10 B11 B6 -100.87(16) . . . . ?
C22 B10 B11 B12 -112.4(2) . . . . ?
B6 B10 B11 B12 138.53(17) . . . . ?
B5 B10 B11 B12 100.05(16) . . . . ?
B9 B10 B11 B12 37.66(14) . . . . ?
C29 C28 B12 B11 38.8(3) . . . . ?
C29 C28 B12 B7 -33.5(3) . . . . ?
C29 C28 B12 B9 -176.79(19) . . . . ?
C29 C28 B12 B10 110.9(2) . . . . ?
C29 C28 B12 B8 -104.8(2) . . . . ?
C2 B11 B12 C28 -150.38(19) . . . . ?
B7 B11 B12 C28 -111.2(2) . . . . ?
B6 B11 B12 C28 147.82(19) . . . . ?
B10 B11 B12 C28 110.6(2) . . . . ?
C2 B11 B12 B7 -39.18(15) . . . . ?
B6 B11 B12 B7 -100.98(18) . . . . ?
B10 B11 B12 B7 -138.19(17) . . . . ?
C2 B11 B12 B9 60.96(18) . . . . ?
B7 B11 B12 B9 100.14(17) . . . . ?
B6 B11 B12 B9 -0.8(2) . . . . ?
B10 B11 B12 B9 -38.05(14) . . . . ?
C2 B11 B12 B10 99.01(17) . . . . ?
B7 B11 B12 B10 138.19(17) . . . . ?
B6 B11 B12 B10 37.21(15) . . . . ?
C2 B11 B12 B8 -2.5(2) . . . . ?
B7 B11 B12 B8 36.70(15) . . . . ?
B6 B11 B12 B8 -64.28(19) . . . . ?
B10 B11 B12 B8 -101.49(16) . . . . ?
C2 B7 B12 C28 151.30(18) . . . . ?
B11 B7 B12 C28 112.0(2) . . . . ?
B3 B7 B12 C28 -146.76(19) . . . . ?
B8 B7 B12 C28 -109.6(2) . . . . ?
C2 B7 B12 B11 39.25(15) . . . . ?
B3 B7 B12 B11 101.20(18) . . . . ?
B8 B7 B12 B11 138.32(17) . . . . ?
C2 B7 B12 B9 -61.0(2) . . . . ?
B11 B7 B12 B9 -100.29(17) . . . . ?
B3 B7 B12 B9 0.9(2) . . . . ?
B8 B7 B12 B9 38.03(15) . . . . ?
C2 B7 B12 B10 2.4(2) . . . . ?
B11 B7 B12 B10 -36.90(15) . . . . ?
B3 B7 B12 B10 64.29(19) . . . . ?
B8 B7 B12 B10 101.42(16) . . . . ?
C2 B7 B12 B8 -99.07(18) . . . . ?
B11 B7 B12 B8 -138.32(17) . . . . ?
B3 B7 B12 B8 -37.13(15) . . . . ?
C19 B9 B12 C28 -0.5(3) . . . . ?
B5 B9 B12 C28 -149.17(18) . . . . ?
B4 B9 B12 C28 147.90(18) . . . . ?
B10 B9 B12 C28 -111.7(2) . . . . ?
B8 B9 B12 C28 110.6(2) . . . . ?
C19 B9 B12 B11 148.82(18) . . . . ?
B5 B9 B12 B11 0.2(2) . . . . ?
B4 B9 B12 B11 -62.77(19) . . . . ?
B10 B9 B12 B11 37.67(14) . . . . ?
B8 B9 B12 B11 -100.08(16) . . . . ?
C19 B9 B12 B7 -148.66(18) . . . . ?
B5 B9 B12 B7 62.68(19) . . . . ?
B4 B9 B12 B7 -0.2(2) . . . . ?
B10 B9 B12 B7 100.20(16) . . . . ?
B8 B9 B12 B7 -37.55(14) . . . . ?
C19 B9 B12 B10 111.1(2) . . . . ?
B5 B9 B12 B10 -37.52(14) . . . . ?
B4 B9 B12 B10 -100.45(16) . . . . ?
B8 B9 B12 B10 -137.75(15) . . . . ?
C19 B9 B12 B8 -111.1(2) . . . . ?
B5 B9 B12 B8 100.23(16) . . . . ?
B4 B9 B12 B8 37.30(15) . . . . ?
B10 B9 B12 B8 137.75(15) . . . . ?
C22 B10 B12 C28 -0.6(3) . . . . ?
B6 B10 B12 C28 -149.22(18) . . . . ?
B11 B10 B12 C28 -112.2(2) . . . . ?
B5 B10 B12 C28 147.70(18) . . . . ?
B9 B10 B12 C28 110.4(2) . . . . ?
C22 B10 B12 B11 111.7(2) . . . . ?
B6 B10 B12 B11 -36.99(15) . . . . ?
B5 B10 B12 B11 -100.07(16) . . . . ?
B9 B10 B12 B11 -137.34(16) . . . . ?
C22 B10 B12 B7 148.58(18) . . . . ?
B6 B10 B12 B7 -0.1(2) . . . . ?
B11 B10 B12 B7 36.90(16) . . . . ?
B5 B10 B12 B7 -63.17(18) . . . . ?
B9 B10 B12 B7 -100.44(16) . . . . ?
C22 B10 B12 B9 -111.0(2) . . . . ?
B6 B10 B12 B9 100.35(16) . . . . ?
B11 B10 B12 B9 137.34(16) . . . . ?
B5 B10 B12 B9 37.27(14) . . . . ?
C22 B10 B12 B8 -148.93(18) . . . . ?
B6 B10 B12 B8 62.40(19) . . . . ?
B11 B10 B12 B8 99.39(17) . . . . ?
B5 B10 B12 B8 -0.68(19) . . . . ?
B9 B10 B12 B8 -37.95(13) . . . . ?
C13 B8 B12 C28 1.1(3) . . . . ?
B3 B8 B12 C28 148.97(18) . . . . ?
B7 B8 B12 C28 111.9(2) . . . . ?
B4 B8 B12 C28 -147.92(18) . . . . ?
B9 B8 B12 C28 -110.8(2) . . . . ?
C13 B8 B12 B11 -147.48(17) . . . . ?
B3 B8 B12 B11 0.3(2) . . . . ?
B7 B8 B12 B11 -36.77(15) . . . . ?
B4 B8 B12 B11 63.45(19) . . . . ?
B9 B8 B12 B11 100.60(16) . . . . ?
C13 B8 B12 B7 -110.7(2) . . . . ?
B3 B8 B12 B7 37.11(15) . . . . ?
B4 B8 B12 B7 100.22(17) . . . . ?
B9 B8 B12 B7 137.37(16) . . . . ?
C13 B8 B12 B9 111.9(2) . . . . ?
B3 B8 B12 B9 -100.26(17) . . . . ?
B7 B8 B12 B9 -137.37(16) . . . . ?
B4 B8 B12 B9 -37.15(14) . . . . ?
C13 B8 B12 B10 149.85(17) . . . . ?
B3 B8 B12 B10 -62.33(19) . . . . ?
B7 B8 B12 B10 -99.44(16) . . . . ?
B4 B8 B12 B10 0.78(19) . . . . ?
B9 B8 B12 B10 37.93(14) . . . . ?

_refine_diff_density_max         0.411
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.049

####################################################################### 
# 
# 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_ml-509
_database_code_depnum_ccdc_archive 'CCDC 1913783'
loop_
_audit_author_name
_audit_author_address
'xavier Fontrodona'
;University of Girona
Spain
;
_audit_update_record             
;
2019-05-03 deposited with the CCDC.	2019-07-03 downloaded from the CCDC.
;

_audit_creation_date             2013-09-06T12:12:26-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C16 H20 B10 O2'
_chemical_formula_sum            'C16 H20 B10 O2'
_chemical_formula_weight         352.42
_chemical_compound_source        'synthesis as described'

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P  21/a '
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_Int_Tables_number      14

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

_cell_length_a                   6.9997(2)
_cell_length_b                   25.3248(7)
_cell_length_c                   10.7346(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.777(3)
_cell_angle_gamma                90
_cell_volume                     1896.27(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3194
_cell_measurement_theta_min      3.0230
_cell_measurement_theta_max      30.5263

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#
_exptl_crystal_description       Plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1

_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             728
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_type   none

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

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0107
_diffrn_reflns_number            9536
_diffrn_reflns_av_R_equivalents  0.0198
_diffrn_reflns_av_sigmaI/netI    0.0368
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.0230
_diffrn_reflns_theta_max         25.99
_diffrn_measured_fraction_theta_max 0.9834
_diffrn_reflns_theta_full        28.2205
_diffrn_measured_fraction_theta_full 0.9950
_reflns_number_total             3731
_reflns_number_gt                3087
_reflns_threshold_expression     >2σ(I)

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

__computing_data_collection      
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

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

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

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

_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 > 2σ(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.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0582P)²+1.0347P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3731
_refine_ls_number_parameters     253
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0521
_refine_ls_wR_factor_ref         0.1383
_refine_ls_wR_factor_gt          0.1306
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.262
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.043

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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.6873(2) 0.71752(7) 0.73542(13) 0.0480(4) Uani 1 1 d . . .
O2 O -0.0805(2) 0.39786(7) 0.44137(16) 0.0551(5) Uani 1 1 d . . .
C1 C 0.3748(3) 0.67210(7) -0.10050(17) 0.0305(4) Uani 1 1 d . . .
H1 H 0.4064 0.7006 -0.1758 0.037 Uiso 1 1 calc R . .
C2 C 0.2428(3) 0.62004(8) -0.13264(17) 0.0318(4) Uani 1 1 d . . .
H9 H 0.1813 0.6117 -0.2303 0.038 Uiso 1 1 calc R . .
C13 C 0.5156(3) 0.66211(6) 0.28388(16) 0.0238(4) Uani 1 1 d . . .
C14 C 0.4176(3) 0.65503(7) 0.39188(17) 0.0293(4) Uani 1 1 d . . .
H14 H 0.2942 0.6391 0.3850 0.035 Uiso 1 1 calc R . .
C15 C 0.4981(3) 0.67086(7) 0.50819(17) 0.0312(4) Uani 1 1 d . . .
H15 H 0.4296 0.6659 0.5800 0.037 Uiso 1 1 calc R . .
C16 C 0.6794(3) 0.69397(7) 0.52012(16) 0.0287(4) Uani 1 1 d . . .
C17 C 0.7789(3) 0.70050(8) 0.41454(17) 0.0320(4) Uani 1 1 d . . .
H17 H 0.9036 0.7156 0.4220 0.038 Uiso 1 1 calc R . .
C18 C 0.6971(3) 0.68506(8) 0.29890(17) 0.0311(4) Uani 1 1 d . . .
H18 H 0.7663 0.6902 0.2274 0.037 Uiso 1 1 calc R . .
C19 C 0.7685(3) 0.71244(8) 0.64091(18) 0.0357(5) Uani 1 1 d . . .
H19 H 0.9009 0.7211 0.6453 0.043 Uiso 1 1 calc R . .
C20 C 0.2262(3) 0.54614(7) 0.21453(16) 0.0263(4) Uani 1 1 d . . .
C21 C 0.0352(3) 0.53256(8) 0.22487(19) 0.0349(5) Uani 1 1 d . . .
H21 H -0.0625 0.5512 0.1762 0.042 Uiso 1 1 calc R . .
C22 C -0.0164(3) 0.49270(8) 0.30408(18) 0.0348(5) Uani 1 1 d . . .
H22 H -0.1476 0.4837 0.3076 0.042 Uiso 1 1 calc R . .
C23 C 0.1241(3) 0.46598(7) 0.37816(17) 0.0316(4) Uani 1 1 d . . .
C24 C 0.3148(3) 0.48027(8) 0.37371(18) 0.0350(5) Uani 1 1 d . . .
H24 H 0.4113 0.4632 0.4267 0.042 Uiso 1 1 calc R . .
C25 C 0.3651(3) 0.51945(8) 0.29194(18) 0.0333(4) Uani 1 1 d . . .
H25 H 0.4965 0.5283 0.2885 0.040 Uiso 1 1 calc R . .
C26 C 0.0715(3) 0.42131(8) 0.4561(2) 0.0397(5) Uani 1 1 d . . .
H26 H 0.1615 0.4101 0.5219 0.048 Uiso 1 1 calc R . .
B3 B 0.4854(3) 0.61175(9) -0.1010(2) 0.0313(5) Uani 1 1 d . . .
H3 H 0.5862 0.5986 -0.1706 0.038 Uiso 1 1 calc R . .
B4 B 0.5492(3) 0.66002(8) 0.01390(19) 0.0275(4) Uani 1 1 d . . .
H4 H 0.6947 0.6787 0.0207 0.033 Uiso 1 1 calc R . .
B5 B 0.3414(3) 0.69676(8) 0.04266(19) 0.0297(5) Uani 1 1 d . . .
H5 H 0.3506 0.7396 0.0687 0.036 Uiso 1 1 calc R . .
B6 B 0.1456(3) 0.67157(9) -0.0556(2) 0.0329(5) Uani 1 1 d . . .
H6 H 0.0258 0.6974 -0.0954 0.039 Uiso 1 1 calc R . .
B7 B 0.3186(3) 0.56830(8) -0.0404(2) 0.0306(5) Uani 1 1 d . . .
H7 H 0.3104 0.5258 -0.0693 0.037 Uiso 1 1 calc R . .
B8 B 0.5128(3) 0.59365(8) 0.05801(19) 0.0256(4) Uani 1 1 d . . .
H8 H 0.6342 0.5679 0.0959 0.031 Uiso 1 1 calc R . .
B9 B 0.4243(3) 0.64636(7) 0.14885(18) 0.0233(4) Uani 1 1 d . . .
B10 B 0.1723(3) 0.65331(8) 0.10327(19) 0.0279(4) Uani 1 1 d . . .
H10 H 0.0687 0.6670 0.1705 0.033 Uiso 1 1 calc R . .
B11 B 0.1082(3) 0.60500(9) -0.0133(2) 0.0310(5) Uani 1 1 d . . .
H11 H -0.0377 0.5866 -0.0248 0.037 Uiso 1 1 calc R . .
B12 B 0.2792(3) 0.58875(8) 0.11466(19) 0.0252(4) Uani 1 1 d . . .



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

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C19 1.210(2) . ?
O2 C26 1.217(3) . ?
C1 C2 1.630(3) . ?
C1 B4 1.686(3) . ?
C1 B5 1.693(3) . ?
C1 B3 1.713(3) . ?
C1 B6 1.713(3) . ?
C1 H1 1.1200 . ?
C2 B11 1.695(3) . ?
C2 B7 1.700(3) . ?
C2 B6 1.716(3) . ?
C2 B3 1.716(3) . ?
C2 H9 1.1200 . ?
C13 C18 1.394(3) . ?
C13 C14 1.407(2) . ?
C13 B9 1.586(3) . ?
C14 C15 1.386(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.393(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.389(3) . ?
C16 C19 1.468(3) . ?
C17 C18 1.380(3) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.394(3) . ?
C20 C25 1.399(3) . ?
C20 B12 1.587(3) . ?
C21 C22 1.387(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.388(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.388(3) . ?
C23 C26 1.472(3) . ?
C24 C25 1.389(3) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
B3 B8 1.763(3) . ?
B3 B7 1.767(3) . ?
B3 B4 1.768(3) . ?
B3 H3 1.1200 . ?
B4 B8 1.770(3) . ?
B4 B5 1.775(3) . ?
B4 B9 1.787(3) . ?
B4 H4 1.1200 . ?
B5 B9 1.776(3) . ?
B5 B6 1.777(3) . ?
B5 B10 1.779(3) . ?
B5 H5 1.1200 . ?
B6 B10 1.761(3) . ?
B6 B11 1.771(3) . ?
B6 H6 1.1200 . ?
B7 B8 1.771(3) . ?
B7 B11 1.785(3) . ?
B7 B12 1.787(3) . ?
B7 H7 1.1200 . ?
B8 B9 1.793(3) . ?
B8 B12 1.795(3) . ?
B8 H8 1.1200 . ?
B9 B12 1.798(3) . ?
B9 B10 1.799(3) . ?
B10 B11 1.781(3) . ?
B10 B12 1.798(3) . ?
B10 H10 1.1200 . ?
B11 B12 1.793(3) . ?
B11 H11 1.1200 . ?

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
C2 C1 B4 111.75(14) . . ?
C2 C1 B5 111.83(14) . . ?
B4 C1 B5 63.38(12) . . ?
C2 C1 B3 61.70(12) . . ?
B4 C1 B3 62.66(12) . . ?
B5 C1 B3 115.38(15) . . ?
C2 C1 B6 61.70(12) . . ?
B4 C1 B6 115.57(15) . . ?
B5 C1 B6 62.87(13) . . ?
B3 C1 B6 115.33(15) . . ?
C2 C1 H1 120.7 . . ?
B4 C1 H1 117.9 . . ?
B5 C1 H1 117.9 . . ?
B3 C1 H1 117.2 . . ?
B6 C1 H1 117.0 . . ?
C1 C2 B11 111.26(15) . . ?
C1 C2 B7 110.88(15) . . ?
B11 C2 B7 63.45(12) . . ?
C1 C2 B6 61.54(12) . . ?
B11 C2 B6 62.54(12) . . ?
B7 C2 B6 114.98(15) . . ?
C1 C2 B3 61.53(12) . . ?
B11 C2 B3 115.22(15) . . ?
B7 C2 B3 62.31(13) . . ?
B6 C2 B3 115.04(15) . . ?
C1 C2 H9 121.2 . . ?
B11 C2 H9 118.0 . . ?
B7 C2 H9 118.4 . . ?
B6 C2 H9 117.3 . . ?
B3 C2 H9 117.3 . . ?
C18 C13 C14 117.39(16) . . ?
C18 C13 B9 120.30(15) . . ?
C14 C13 B9 122.29(16) . . ?
C15 C14 C13 121.06(17) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C14 C15 C16 120.23(17) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C17 C16 C15 119.34(17) . . ?
C17 C16 C19 118.52(17) . . ?
C15 C16 C19 122.14(17) . . ?
C18 C17 C16 120.08(17) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C13 121.90(17) . . ?
C17 C18 H18 119.1 . . ?
C13 C18 H18 119.1 . . ?
O1 C19 C16 125.41(19) . . ?
O1 C19 H19 117.3 . . ?
C16 C19 H19 117.3 . . ?
C21 C20 C25 117.20(17) . . ?
C21 C20 B12 120.08(16) . . ?
C25 C20 B12 122.68(17) . . ?
C22 C21 C20 121.93(18) . . ?
C22 C21 H21 119.0 . . ?
C20 C21 H21 119.0 . . ?
C21 C22 C23 119.85(18) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C24 C23 C22 119.39(17) . . ?
C24 C23 C26 120.47(18) . . ?
C22 C23 C26 120.08(19) . . ?
C23 C24 C25 120.20(18) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C24 C25 C20 121.34(18) . . ?
C24 C25 H25 119.3 . . ?
C20 C25 H25 119.3 . . ?
O2 C26 C23 123.9(2) . . ?
O2 C26 H26 118.0 . . ?
C23 C26 H26 118.0 . . ?
C1 B3 C2 56.76(12) . . ?
C1 B3 B8 103.97(14) . . ?
C2 B3 B8 104.43(15) . . ?
C1 B3 B7 103.99(15) . . ?
C2 B3 B7 58.41(12) . . ?
B8 B3 B7 60.22(12) . . ?
C1 B3 B4 57.91(12) . . ?
C2 B3 B4 103.99(15) . . ?
B8 B3 B4 60.19(11) . . ?
B7 B3 B4 108.05(15) . . ?
C1 B3 H3 125.3 . . ?
C2 B3 H3 124.9 . . ?
B8 B3 H3 123.0 . . ?
B7 B3 H3 122.1 . . ?
B4 B3 H3 122.3 . . ?
C1 B4 B3 59.43(12) . . ?
C1 B4 B8 104.80(14) . . ?
B3 B4 B8 59.77(12) . . ?
C1 B4 B5 58.50(11) . . ?
B3 B4 B5 108.71(15) . . ?
B8 B4 B5 108.23(14) . . ?
C1 B4 B9 104.61(14) . . ?
B3 B4 B9 108.65(14) . . ?
B8 B4 B9 60.55(11) . . ?
B5 B4 B9 59.82(11) . . ?
C1 B4 H4 124.8 . . ?
B3 B4 H4 120.9 . . ?
B8 B4 H4 122.3 . . ?
B5 B4 H4 121.4 . . ?
B9 B4 H4 122.2 . . ?
C1 B5 B4 58.11(12) . . ?
C1 B5 B9 104.78(14) . . ?
B4 B5 B9 60.42(11) . . ?
C1 B5 B6 59.13(12) . . ?
B4 B5 B6 108.14(15) . . ?
B9 B5 B6 108.51(15) . . ?
C1 B5 B10 104.49(15) . . ?
B4 B5 B10 108.61(14) . . ?
B9 B5 B10 60.82(11) . . ?
B6 B5 B10 59.39(12) . . ?
C1 B5 H5 125.0 . . ?
B4 B5 H5 121.3 . . ?
B9 B5 H5 121.8 . . ?
B6 B5 H5 121.4 . . ?
B10 B5 H5 122.2 . . ?
C1 B6 C2 56.76(11) . . ?
C1 B6 B10 104.38(15) . . ?
C2 B6 B10 104.63(14) . . ?
C1 B6 B11 103.96(15) . . ?
C2 B6 B11 58.15(12) . . ?
B10 B6 B11 60.55(12) . . ?
C1 B6 B5 58.00(12) . . ?
C2 B6 B5 104.00(15) . . ?
B10 B6 B5 60.36(12) . . ?
B11 B6 B5 108.25(15) . . ?
C1 B6 H6 125.2 . . ?
C2 B6 H6 125.0 . . ?
B10 B6 H6 122.6 . . ?
B11 B6 H6 122.1 . . ?
B5 B6 H6 122.2 . . ?
C2 B7 B3 59.29(12) . . ?
C2 B7 B8 104.75(14) . . ?
B3 B7 B8 59.76(12) . . ?
C2 B7 B11 58.14(12) . . ?
B3 B7 B11 108.35(15) . . ?
B8 B7 B11 108.45(15) . . ?
C2 B7 B12 104.73(14) . . ?
B3 B7 B12 108.70(15) . . ?
B8 B7 B12 60.62(11) . . ?
B11 B7 B12 60.26(12) . . ?
C2 B7 H7 124.9 . . ?
B3 B7 H7 121.1 . . ?
B8 B7 H7 122.2 . . ?
B11 B7 H7 121.4 . . ?
B12 B7 H7 121.9 . . ?
B3 B8 B4 60.04(12) . . ?
B3 B8 B7 60.02(12) . . ?
B4 B8 B7 107.76(15) . . ?
B3 B8 B9 108.57(14) . . ?
B4 B8 B9 60.18(11) . . ?
B7 B8 B9 108.16(14) . . ?
B3 B8 B12 108.51(14) . . ?
B4 B8 B12 108.16(14) . . ?
B7 B8 B12 60.12(12) . . ?
B9 B8 B12 60.13(11) . . ?
B3 B8 H8 121.4 . . ?
B4 B8 H8 121.8 . . ?
B7 B8 H8 121.8 . . ?
B9 B8 H8 121.4 . . ?
B12 B8 H8 121.5 . . ?
C13 B9 B5 119.42(14) . . ?
C13 B9 B4 120.35(15) . . ?
B5 B9 B4 59.76(11) . . ?
C13 B9 B8 123.59(15) . . ?
B5 B9 B8 107.16(14) . . ?
B4 B9 B8 59.27(11) . . ?
C13 B9 B12 124.64(14) . . ?
B5 B9 B12 107.66(14) . . ?
B4 B9 B12 107.33(14) . . ?
B8 B9 B12 59.99(11) . . ?
C13 B9 B10 122.36(15) . . ?
B5 B9 B10 59.66(12) . . ?
B4 B9 B10 107.17(14) . . ?
B8 B9 B10 107.45(14) . . ?
B12 B9 B10 59.97(11) . . ?
B6 B10 B5 60.24(12) . . ?
B6 B10 B11 59.99(12) . . ?
B5 B10 B11 107.72(14) . . ?
B6 B10 B12 108.34(15) . . ?
B5 B10 B12 107.56(14) . . ?
B11 B10 B12 60.14(11) . . ?
B6 B10 B9 108.15(15) . . ?
B5 B10 B9 59.52(11) . . ?
B11 B10 B9 107.92(14) . . ?
B12 B10 B9 59.98(11) . . ?
B6 B10 H10 121.4 . . ?
B5 B10 H10 122.1 . . ?
B11 B10 H10 121.8 . . ?
B12 B10 H10 121.7 . . ?
B9 B10 H10 121.8 . . ?
C2 B11 B6 59.30(12) . . ?
C2 B11 B10 104.67(15) . . ?
B6 B11 B10 59.46(12) . . ?
C2 B11 B7 58.41(12) . . ?
B6 B11 B7 108.21(15) . . ?
B10 B11 B7 108.01(15) . . ?
C2 B11 B12 104.66(15) . . ?
B6 B11 B12 108.13(15) . . ?
B10 B11 B12 60.40(12) . . ?
B7 B11 B12 59.90(12) . . ?
C2 B11 H11 124.7 . . ?
B6 B11 H11 121.3 . . ?
B10 B11 H11 122.5 . . ?
B7 B11 H11 121.5 . . ?
B12 B11 H11 122.2 . . ?
C20 B12 B7 119.68(15) . . ?
C20 B12 B11 119.68(15) . . ?
B7 B12 B11 59.83(12) . . ?
C20 B12 B8 123.12(15) . . ?
B7 B12 B8 59.26(12) . . ?
B11 B12 B8 107.04(14) . . ?
C20 B12 B10 123.04(16) . . ?
B7 B12 B10 107.21(14) . . ?
B11 B12 B10 59.46(12) . . ?
B8 B12 B10 107.43(14) . . ?
C20 B12 B9 125.02(15) . . ?
B7 B12 B9 107.27(14) . . ?
B11 B12 B9 107.45(14) . . ?
B8 B12 B9 59.88(11) . . ?
B10 B12 B9 60.06(11) . . ?
####################################################################### 
# 
# 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_ml566c4
_database_code_depnum_ccdc_archive 'CCDC 1913782'
loop_
_audit_author_name
_audit_author_address
'xavier Fontrodona'
;University of Girona
Spain
;
_audit_update_record             
;
2019-05-03 deposited with the CCDC.	2019-07-03 downloaded from the CCDC.
;

_audit_creation_date             2013-09-10T19:32:30-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C20 H32 B10 O4'
_chemical_formula_sum            'C20 H32 B10 O4'
_chemical_formula_weight         444.56

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.0593(7)
_cell_length_b                   13.3337(6)
_cell_length_c                   16.6231(9)
_cell_angle_alpha                95.700(4)
_cell_angle_beta                 110.824(5)
_cell_angle_gamma                111.529(4)
_cell_volume                     2427.2(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    6104
_cell_measurement_theta_min      2.965
_cell_measurement_theta_max      76.129

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

_exptl_crystal_description       block
_exptl_crystal_size_max          0.4627
_exptl_crystal_size_mid          0.3053
_exptl_crystal_size_min          0.0506
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             936
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -8 3 0.151
0 8 -3 0.1543
-8 3 2 0.2236
8 -3 -2 0.2339
-1 1 10 0.0268
1 -1 -10 0.0238
7 -7 0 0.2368
8 0 -3 0.2247
8 -5 -2 0.2253

_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.569
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_correction_T_min  0.822
_exptl_absorpt_correction_T_max  0.971

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

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 10.3953
_diffrn_orient_matrix_ub_11      -0.118233
_diffrn_orient_matrix_ub_12      -0.025495
_diffrn_orient_matrix_ub_13      -0.081528
_diffrn_orient_matrix_ub_21      0.0525449
_diffrn_orient_matrix_ub_22      -0.0327422
_diffrn_orient_matrix_ub_23      -0.0623682
_diffrn_orient_matrix_ub_31      -0.053365
_diffrn_orient_matrix_ub_32      -0.1219211
_diffrn_orient_matrix_ub_33      0.0050974
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_number            14258
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.95
_diffrn_reflns_theta_max         65.48
_diffrn_reflns_theta_full        65.48
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_reflns_number_total             8310
_reflns_number_gt                6771
_reflns_threshold_expression     >2σ(I)

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

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'

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

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

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

_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 > 2σ(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.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0990P)²+1.1658P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8310
_refine_ls_number_parameters     666
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_gt           0.0617
_refine_ls_wR_factor_ref         0.1817
_refine_ls_wR_factor_gt          0.1679
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.722
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.054

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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.009 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'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.22866(14) 0.84846(14) 0.11365(11) 0.0356(4) Uani 1 1 d . . .
O2 O 0.32124(15) 0.82255(13) 0.24838(11) 0.0356(4) Uani 1 1 d . . .
O4 O 1.28980(17) 1.1045(2) 0.38540(14) 0.0646(6) Uani 1 1 d . A .
O7 O 0.64632(16) 0.10881(15) 0.36949(12) 0.0445(4) Uani 1 1 d . A .
O3A O 1.18864(19) 1.18225(17) 0.43213(14) 0.0447(6) Uani 0.839(3) 1 d P A 1
C30A C 1.0926(3) 1.1682(4) 0.4555(3) 0.0611(11) Uani 0.839(3) 1 d P A 1
H30A H 1.0155 1.1311 0.4019 0.092 Uiso 0.839(3) 1 calc PR A 1
H30B H 1.1021 1.2414 0.4831 0.092 Uiso 0.839(3) 1 calc PR A 1
H30C H 1.0927 1.1221 0.498 0.092 Uiso 0.839(3) 1 calc PR A 1
O3B O 1.157(2) 1.0634(18) 0.4728(10) 0.101(6) Uiso 0.161(3) 1 d PD A 2
C30B C 1.087(4) 1.116(4) 0.483(3) 0.130(16) Uiso 0.161(3) 1 d PD A 2
H30D H 1.132 1.1974 0.4944 0.195 Uiso 0.161(3) 1 calc PR A 2
H30E H 1.0669 1.1004 0.5333 0.195 Uiso 0.161(3) 1 calc PR A 2
H30F H 1.0114 1.0889 0.4283 0.195 Uiso 0.161(3) 1 calc PR A 2
O5A O 0.38317(18) 0.48193(19) 0.67736(14) 0.0453(6) Uani 0.839(3) 1 d P A 3
O6A O 0.4028(2) 0.5448(2) 0.56063(18) 0.0499(6) Uani 0.839(3) 1 d P A 3
O8A O 0.7937(2) 0.05107(18) 0.41991(14) 0.0453(6) Uani 0.839(3) 1 d P A 3
C50A C 0.3066(6) 0.3867(5) 0.6916(4) 0.0770(17) Uani 0.839(3) 1 d PU A 3
H50A H 0.2384 0.3391 0.6346 0.115 Uiso 0.839(3) 1 calc PR A 3
H50B H 0.2757 0.4094 0.7325 0.115 Uiso 0.839(3) 1 calc PR A 3
H50C H 0.3523 0.3451 0.7178 0.115 Uiso 0.839(3) 1 calc PR A 3
C51A C 0.2782(3) 0.5228(4) 0.5141(3) 0.0521(9) Uani 0.839(3) 1 d P A 3
H51A H 0.2327 0.4471 0.474 0.078 Uiso 0.839(3) 1 calc PR A 3
H51B H 0.2724 0.5771 0.4792 0.078 Uiso 0.839(3) 1 calc PR A 3
H51C H 0.2442 0.529 0.5573 0.078 Uiso 0.839(3) 1 calc PR A 3
C60A C 0.7552(3) -0.0300(3) 0.3378(2) 0.0590(11) Uani 0.839(3) 1 d P A 3
H60A H 0.6675 -0.0575 0.3027 0.088 Uiso 0.839(3) 1 calc PR A 3
H60B H 0.7738 -0.0927 0.352 0.088 Uiso 0.839(3) 1 calc PR A 3
H60C H 0.7984 0.0055 0.3032 0.088 Uiso 0.839(3) 1 calc PR A 3
O5B O 0.3460(10) 0.3641(7) 0.6205(8) 0.052(3) Uiso 0.161(3) 1 d PD A 4
O6B O 0.3936(16) 0.5561(10) 0.6140(13) 0.080(5) Uiso 0.161(3) 1 d PD A 4
O8B O 0.8388(14) 0.1404(15) 0.3580(10) 0.079(5) Uiso 0.161(3) 1 d PD A 4
C50B C 0.344(3) 0.385(3) 0.7052(12) 0.053(7) Uiso 0.161(3) 1 d PD A 4
H50D H 0.4259 0.435 0.7503 0.08 Uiso 0.161(3) 1 calc PR A 4
H50E H 0.315 0.3142 0.7211 0.08 Uiso 0.161(3) 1 calc PR A 4
H50F H 0.2891 0.42 0.7027 0.08 Uiso 0.161(3) 1 calc PR A 4
C51B C 0.271(2) 0.510(3) 0.553(2) 0.114 Uiso 0.161(3) 1 d PD A 4
H51D H 0.2605 0.4669 0.4968 0.171 Uiso 0.161(3) 1 calc PR A 4
H51E H 0.246 0.5698 0.5417 0.171 Uiso 0.161(3) 1 calc PR A 4
H51F H 0.2209 0.4601 0.5775 0.171 Uiso 0.161(3) 1 calc PR A 4
C60B C 0.776(2) 0.0367(19) 0.2925(16) 0.069(6) Uiso 0.161(3) 1 d P A 4
H60D H 0.8339 0.0159 0.2796 0.104 Uiso 0.161(3) 1 calc PR A 4
H60E H 0.7194 0.0432 0.2378 0.104 Uiso 0.161(3) 1 calc PR A 4
H60F H 0.7297 -0.0209 0.3147 0.104 Uiso 0.161(3) 1 calc PR A 4
C1 C 0.5868(2) 0.66278(19) -0.15261(16) 0.0339(5) Uani 1 1 d . . .
H1 H 0.5212 0.611 -0.2223 0.041 Uiso 1 1 calc R . .
C2 C 0.7312(2) 0.69443(19) -0.11642(16) 0.0326(5) Uani 1 1 d . . .
H2 H 0.7681 0.6649 -0.1605 0.039 Uiso 1 1 calc R . .
C13 C 0.55846(17) 0.81279(17) 0.06523(14) 0.0234(4) Uani 1 1 d . . .
C14 C 0.5529(2) 0.91550(18) 0.07400(16) 0.0310(5) Uani 1 1 d . . .
H14 H 0.5956 0.9703 0.0509 0.037 Uiso 1 1 calc R . .
C15 C 0.4864(2) 0.93971(19) 0.11565(16) 0.0321(5) Uani 1 1 d . . .
H15 H 0.4842 1.0104 0.1205 0.039 Uiso 1 1 calc R . .
C16 C 0.42348(18) 0.86188(17) 0.15015(14) 0.0260(4) Uani 1 1 d . . .
C17 C 0.4297(2) 0.76015(19) 0.14412(16) 0.0317(5) Uani 1 1 d . . .
H17 H 0.3879 0.7062 0.1683 0.038 Uiso 1 1 calc R . .
C18 C 0.4971(2) 0.73703(18) 0.10280(16) 0.0305(5) Uani 1 1 d . . .
H18 H 0.5014 0.6673 0.1001 0.037 Uiso 1 1 calc R . .
C19 C 0.3407(2) 0.88410(18) 0.18660(15) 0.0298(5) Uani 1 1 d . . .
H19 H 0.3744 0.9658 0.2147 0.036 Uiso 1 1 calc R . .
C20 C 0.1443(2) 0.8782(2) 0.1351(2) 0.0455(6) Uani 1 1 d . . .
H20A H 0.1203 0.8357 0.1753 0.068 Uiso 1 1 calc R . .
H20B H 0.0721 0.8608 0.0802 0.068 Uiso 1 1 calc R . .
H20C H 0.1829 0.9584 0.1643 0.068 Uiso 1 1 calc R . .
C21 C 0.4136(3) 0.8748(3) 0.33517(18) 0.0565(8) Uani 1 1 d . . .
H21A H 0.4923 0.8887 0.3344 0.085 Uiso 1 1 calc R . .
H21B H 0.3988 0.8261 0.3743 0.085 Uiso 1 1 calc R . .
H21C H 0.4141 0.9459 0.3575 0.085 Uiso 1 1 calc R . .
C22 C 0.88016(18) 0.88451(17) 0.14532(15) 0.0265(4) Uani 1 1 d . . .
C23 C 0.9578(2) 0.9958(2) 0.15855(16) 0.0366(5) Uani 1 1 d . . .
H23 H 0.9434 1.0295 0.1105 0.044 Uiso 1 1 calc R . .
C24 C 1.0549(2) 1.0579(2) 0.23954(17) 0.0408(6) Uani 1 1 d . . .
H24 H 1.1068 1.1331 0.2464 0.049 Uiso 1 1 calc R . .
C25 C 1.0771(2) 1.0108(2) 0.31116(17) 0.0378(5) Uani 1 1 d . A .
C26 C 0.9992(2) 0.9008(2) 0.30037(16) 0.0371(5) Uani 1 1 d . . .
H26 H 1.0117 0.8684 0.3493 0.044 Uiso 1 1 calc R . .
C27 C 0.9036(2) 0.83889(19) 0.21801(15) 0.0323(5) Uani 1 1 d . . .
H27 H 0.8526 0.7632 0.2108 0.039 Uiso 1 1 calc R . .
C28 C 1.1852(2) 1.0775(2) 0.39902(18) 0.0460(6) Uani 1 1 d D . .
C29 C 1.3974(3) 1.1510(4) 0.4661(2) 0.0761(11) Uani 1 1 d . . .
H29A H 1.4111 1.2256 0.4944 0.114 Uiso 1 1 calc R A .
H29B H 1.4667 1.1566 0.4532 0.114 Uiso 1 1 calc R . .
H29C H 1.3889 1.1028 0.5065 0.114 Uiso 1 1 calc R . .
C31 C 1.1569(2) 0.69666(19) 0.92890(15) 0.0313(5) Uani 1 1 d . . .
H31 H 1.2057 0.7646 0.9926 0.038 Uiso 1 1 calc R . .
C32 C 1.2285(2) 0.63878(19) 0.89385(16) 0.0320(5) Uani 1 1 d . . .
H32 H 1.3282 0.6661 0.9329 0.038 Uiso 1 1 calc R . .
C42 C 0.80028(19) 0.53459(19) 0.73172(14) 0.0287(5) Uani 1 1 d . . .
C43 C 0.7093(2) 0.4362(2) 0.72855(16) 0.0343(5) Uani 1 1 d . . .
H43 H 0.7309 0.3834 0.756 0.041 Uiso 1 1 calc R . .
C45 C 0.5869(2) 0.4134(2) 0.68590(17) 0.0406(6) Uani 1 1 d . . .
H45 H 0.5266 0.3446 0.6834 0.049 Uiso 1 1 calc R . .
C46 C 0.5518(2) 0.4898(2) 0.64695(15) 0.0373(6) Uani 1 1 d . A .
C47 C 0.6410(2) 0.5876(2) 0.64798(16) 0.0385(6) Uani 1 1 d . . .
H47 H 0.619 0.6403 0.6206 0.046 Uiso 1 1 calc R . .
C48 C 0.7629(2) 0.6086(2) 0.68918(15) 0.0336(5) Uani 1 1 d . . .
H48 H 0.8227 0.6754 0.6884 0.04 Uiso 1 1 calc R . .
C49 C 0.4181(2) 0.4647(3) 0.60617(18) 0.0457(6) Uani 1 1 d D . .
C52 C 0.95541(18) 0.40223(17) 0.65524(15) 0.0262(4) Uani 1 1 d . . .
C53 C 0.9896(2) 0.41639(19) 0.58582(16) 0.0351(5) Uani 1 1 d . . .
H53 H 1.0536 0.4851 0.5925 0.042 Uiso 1 1 calc R . .
C54 C 0.9328(2) 0.3329(2) 0.50640(16) 0.0385(5) Uani 1 1 d . . .
H54 H 0.9587 0.3455 0.4601 0.046 Uiso 1 1 calc R . .
C55 C 0.8393(2) 0.2319(2) 0.49416(15) 0.0338(5) Uani 1 1 d . A .
C56 C 0.8042(2) 0.2159(2) 0.56301(17) 0.0383(5) Uani 1 1 d . . .
H56 H 0.7401 0.1471 0.556 0.046 Uiso 1 1 calc R . .
C57 C 0.8618(2) 0.29946(19) 0.64231(16) 0.0348(5) Uani 1 1 d . . .
H57 H 0.8368 0.2862 0.6889 0.042 Uiso 1 1 calc R . .
C58 C 0.7738(2) 0.1424(2) 0.40750(18) 0.0450(6) Uani 1 1 d D . .
C59 C 0.6152(3) 0.1897(3) 0.3344(3) 0.0749(11) Uani 1 1 d U . .
H59A H 0.6431 0.2548 0.3832 0.112 Uiso 1 1 calc R A .
H59B H 0.5268 0.1586 0.3012 0.112 Uiso 1 1 calc R . .
H59C H 0.6538 0.2125 0.2942 0.112 Uiso 1 1 calc R . .
B3 B 0.6844(2) 0.7970(2) -0.14058(18) 0.0324(6) Uani 1 1 d . . .
H3 H 0.6877 0.8365 -0.1966 0.039 Uiso 1 1 calc R . .
B4 B 0.5637(2) 0.7676(2) -0.10768(17) 0.0293(5) Uani 1 1 d . . .
H4 H 0.4866 0.7889 -0.1422 0.035 Uiso 1 1 calc R . .
B5 B 0.5400(2) 0.6439(2) -0.07050(17) 0.0295(5) Uani 1 1 d . . .
H5 H 0.4472 0.5836 -0.0808 0.035 Uiso 1 1 calc R . .
B6 B 0.6465(2) 0.5958(2) -0.07887(19) 0.0337(6) Uani 1 1 d . . .
H6 H 0.6252 0.5049 -0.095 0.04 Uiso 1 1 calc R . .
B7 B 0.8171(2) 0.8232(2) -0.04484(18) 0.0292(5) Uani 1 1 d . . .
H7 H 0.9091 0.8813 -0.0377 0.035 Uiso 1 1 calc R . .
B8 B 0.7108(2) 0.8715(2) -0.03528(16) 0.0263(5) Uani 1 1 d . . .
H8 H 0.7322 0.9625 -0.0207 0.032 Uiso 1 1 calc R . .
B9 B 0.6206(2) 0.77750(19) 0.00913(16) 0.0240(5) Uani 1 1 d . . .
B10 B 0.6724(2) 0.67051(19) 0.02572(17) 0.0261(5) Uani 1 1 d . . .
H10 H 0.6679 0.6286 0.0804 0.031 Uiso 1 1 calc R . .
B11 B 0.7939(2) 0.6999(2) -0.00637(18) 0.0298(5) Uani 1 1 d . . .
H11 H 0.8706 0.6774 0.0263 0.036 Uiso 1 1 calc R . .
B12 B 0.7805(2) 0.81292(19) 0.04925(17) 0.0242(5) Uani 1 1 d . . .
B33 B 1.1338(2) 0.5638(2) 0.93800(18) 0.0312(5) Uani 1 1 d . . .
H33 H 1.1637 0.54 1.0022 0.037 Uiso 1 1 calc R . .
B34 B 1.0126(2) 0.6036(2) 0.90281(17) 0.0301(5) Uani 1 1 d . . .
H34 H 0.9613 0.6052 0.9441 0.036 Uiso 1 1 calc R . .
B35 B 1.0453(2) 0.7054(2) 0.84290(17) 0.0312(5) Uani 1 1 d . . .
H35 H 1.0154 0.7739 0.8453 0.037 Uiso 1 1 calc R . .
B36 B 1.1868(2) 0.7301(2) 0.83950(18) 0.0334(6) Uani 1 1 d . . .
H36 H 1.2508 0.8138 0.8398 0.04 Uiso 1 1 calc R . .
B37 B 1.1391(2) 0.5011(2) 0.84119(18) 0.0297(5) Uani 1 1 d . . .
H37 H 1.1724 0.4346 0.8416 0.036 Uiso 1 1 calc R . .
B38 B 0.9970(2) 0.4764(2) 0.84337(17) 0.0281(5) Uani 1 1 d . . .
H38 H 0.9344 0.3929 0.8445 0.034 Uiso 1 1 calc R . .
B39 B 0.9400(2) 0.5639(2) 0.78310(17) 0.0273(5) Uani 1 1 d . . .
B40 B 1.0500(2) 0.6428(2) 0.74554(17) 0.0288(5) Uani 1 1 d . . .
H40 H 1.0224 0.669 0.6823 0.035 Uiso 1 1 calc R . .
B41 B 1.1719(2) 0.6024(2) 0.78104(18) 0.0314(5) Uani 1 1 d . . .
H41 H 1.2264 0.6021 0.7421 0.038 Uiso 1 1 calc R . .
B42 B 1.0192(2) 0.4987(2) 0.74466(17) 0.0254(5) Uani 1 1 d . . .
H28 H 1.199(2) 1.036(2) 0.4510(18) 0.031 Uiso 1 1 d . . .
H49 H 0.372(2) 0.394(2) 0.5628(17) 0.031 Uiso 1 1 d . . .
H58 H 0.800(3) 0.167(2) 0.3596(18) 0.031 Uiso 1 1 d . . .



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

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C19 1.397(3) . ?
O1 C20 1.439(3) . ?
O2 C21 1.403(3) . ?
O2 C19 1.412(3) . ?
O4 C28 1.386(4) . ?
O4 C29 1.420(4) . ?
O7 C59 1.395(4) . ?
O7 C58 1.421(3) . ?
O3A C30A 1.396(4) . ?
O3A C28 1.428(3) . ?
C30A H30A 0.98 . ?
C30A H30B 0.98 . ?
C30A H30C 0.98 . ?
O3B C30B 1.397(10) . ?
O3B C28 1.408(10) . ?
O3B H28 0.91(3) . ?
C30B H30D 0.98 . ?
C30B H30E 0.98 . ?
C30B H30F 0.98 . ?
O5A C50A 1.401(7) . ?
O5A C49 1.438(4) . ?
O6A C49 1.401(4) . ?
O6A C51A 1.429(4) . ?
O8A C58 1.356(4) . ?
O8A C60A 1.451(4) . ?
C50A H50A 0.98 . ?
C50A H50B 0.98 . ?
C50A H50C 0.98 . ?
C51A H51A 0.98 . ?
C51A H51B 0.98 . ?
C51A H51C 0.98 . ?
C60A H60A 0.98 . ?
C60A H60B 0.98 . ?
C60A H60C 0.98 . ?
O5B C50B 1.421(10) . ?
O5B C49 1.427(5) . ?
O5B H49 1.18(3) . ?
O6B C49 1.375(5) . ?
O6B C51B 1.403(10) . ?
O8B C58 1.382(5) . ?
O8B C60B 1.42(3) . ?
O8B H58 0.72(3) . ?
C50B H50D 0.98 . ?
C50B H50E 0.98 . ?
C50B H50F 0.98 . ?
C51B H51D 0.98 . ?
C51B H51E 0.98 . ?
C51B H51F 0.98 . ?
C60B H60D 0.98 . ?
C60B H60E 0.98 . ?
C60B H60F 0.98 . ?
C1 C2 1.629(3) . ?
C1 B5 1.688(4) . ?
C1 B4 1.694(3) . ?
C1 B3 1.715(3) . ?
C1 B6 1.719(4) . ?
C1 H1 1.12 . ?
C2 B7 1.689(3) . ?
C2 B11 1.699(4) . ?
C2 B6 1.712(4) . ?
C2 B3 1.719(3) . ?
C2 H2 1.12 . ?
C13 C18 1.393(3) . ?
C13 C14 1.394(3) . ?
C13 B9 1.575(3) . ?
C14 C15 1.387(3) . ?
C14 H14 0.95 . ?
C15 C16 1.382(3) . ?
C15 H15 0.95 . ?
C16 C17 1.384(3) . ?
C16 C19 1.513(3) . ?
C17 C18 1.388(3) . ?
C17 H17 0.95 . ?
C18 H18 0.95 . ?
C19 H19 1 . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C22 C27 1.394(3) . ?
C22 C23 1.396(3) . ?
C22 B12 1.570(3) . ?
C23 C24 1.378(3) . ?
C23 H23 0.95 . ?
C24 C25 1.390(4) . ?
C24 H24 0.95 . ?
C25 C26 1.394(4) . ?
C25 C28 1.507(3) . ?
C26 C27 1.385(3) . ?
C26 H26 0.95 . ?
C27 H27 0.95 . ?
C28 H28 1.07(3) . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C31 C32 1.624(3) . ?
C31 B35 1.690(3) . ?
C31 B34 1.695(3) . ?
C31 B33 1.717(3) . ?
C31 B36 1.726(4) . ?
C31 H31 1.12 . ?
C32 B41 1.694(3) . ?
C32 B37 1.697(3) . ?
C32 B36 1.718(3) . ?
C32 B33 1.718(3) . ?
C32 H32 1.12 . ?
C42 C43 1.391(3) . ?
C42 C48 1.400(3) . ?
C42 B39 1.586(3) . ?
C43 C45 1.395(3) . ?
C43 H43 0.95 . ?
C45 C46 1.389(4) . ?
C45 H45 0.95 . ?
C46 C47 1.387(4) . ?
C46 C49 1.518(3) . ?
C47 C48 1.393(3) . ?
C47 H47 0.95 . ?
C48 H48 0.95 . ?
C49 H49 0.96(3) . ?
C52 C53 1.383(3) . ?
C52 C57 1.394(3) . ?
C52 B42 1.584(3) . ?
C53 C54 1.392(3) . ?
C53 H53 0.95 . ?
C54 C55 1.381(3) . ?
C54 H54 0.95 . ?
C55 C56 1.384(4) . ?
C55 C58 1.505(3) . ?
C56 C57 1.390(3) . ?
C56 H56 0.95 . ?
C57 H57 0.95 . ?
C58 H58 1.01(3) . ?
C59 H59A 0.98 . ?
C59 H59B 0.98 . ?
C59 H59C 0.98 . ?
B3 B7 1.773(4) . ?
B3 B8 1.773(4) . ?
B3 B4 1.772(4) . ?
B3 H3 1.12 . ?
B4 B8 1.769(3) . ?
B4 B5 1.779(3) . ?
B4 B9 1.787(3) . ?
B4 H4 1.12 . ?
B5 B6 1.771(3) . ?
B5 B10 1.773(3) . ?
B5 B9 1.788(3) . ?
B5 H5 1.12 . ?
B6 B10 1.766(4) . ?
B6 B11 1.773(4) . ?
B6 H6 1.12 . ?
B7 B8 1.778(3) . ?
B7 B11 1.783(3) . ?
B7 B12 1.795(3) . ?
B7 H7 1.12 . ?
B8 B9 1.796(3) . ?
B8 B12 1.801(3) . ?
B8 H8 1.12 . ?
B9 B10 1.795(3) . ?
B9 B12 1.803(3) . ?
B10 B11 1.773(3) . ?
B10 B12 1.801(3) . ?
B10 H10 1.12 . ?
B11 B12 1.785(3) . ?
B11 H11 1.12 . ?
B33 B38 1.770(4) . ?
B33 B34 1.775(3) . ?
B33 B37 1.775(4) . ?
B33 H33 1.12 . ?
B34 B35 1.778(4) . ?
B34 B38 1.779(3) . ?
B34 B39 1.794(4) . ?
B34 H34 1.12 . ?
B35 B40 1.778(4) . ?
B35 B36 1.778(4) . ?
B35 B39 1.786(4) . ?
B35 H35 1.12 . ?
B36 B40 1.765(4) . ?
B36 B41 1.782(4) . ?
B36 H36 1.12 . ?
B37 B38 1.776(3) . ?
B37 B41 1.777(4) . ?
B37 B42 1.788(3) . ?
B37 H37 1.12 . ?
B38 B42 1.799(4) . ?
B38 B39 1.805(3) . ?
B38 H38 1.12 . ?
B39 B40 1.794(3) . ?
B39 B42 1.804(3) . ?
B40 B41 1.788(3) . ?
B40 B42 1.810(3) . ?
B40 H40 1.12 . ?
B41 B42 1.791(3) . ?
B41 H41 1.12 . ?

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
C19 O1 C20 113.07(19) . . ?
C21 O2 C19 112.85(19) . . ?
C28 O4 C29 113.0(3) . . ?
C59 O7 C58 112.5(2) . . ?
C30A O3A C28 111.7(3) . . ?
C30B O3B C28 113(2) . . ?
C30B O3B H28 163(3) . . ?
C28 O3B H28 49.5(18) . . ?
O3B C30B H30D 109.5 . . ?
O3B C30B H30E 109.5 . . ?
H30D C30B H30E 109.5 . . ?
O3B C30B H30F 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
C50A O5A C49 117.1(3) . . ?
C49 O6A C51A 112.9(3) . . ?
C58 O8A C60A 114.1(3) . . ?
C50B O5B C49 111.0(15) . . ?
C50B O5B H49 152(2) . . ?
C49 O5B H49 41.8(13) . . ?
C49 O6B C51B 101(2) . . ?
C58 O8B C60B 108.6(14) . . ?
C58 O8B H58 45(2) . . ?
C60B O8B H58 113(3) . . ?
C2 C1 B5 111.21(18) . . ?
C2 C1 B4 111.31(17) . . ?
B5 C1 B4 63.48(15) . . ?
C2 C1 B3 61.80(14) . . ?
B5 C1 B3 115.58(18) . . ?
B4 C1 B3 62.66(14) . . ?
C2 C1 B6 61.41(15) . . ?
B5 C1 B6 62.63(15) . . ?
B4 C1 B6 115.34(19) . . ?
B3 C1 B6 115.41(18) . . ?
C2 C1 H1 121.2 . . ?
B5 C1 H1 118 . . ?
B4 C1 H1 118.1 . . ?
B3 C1 H1 116.9 . . ?
B6 C1 H1 117.2 . . ?
C1 C2 B7 111.40(17) . . ?
C1 C2 B11 111.50(18) . . ?
B7 C2 B11 63.53(14) . . ?
C1 C2 B6 61.88(15) . . ?
B7 C2 B6 115.60(18) . . ?
B11 C2 B6 62.63(15) . . ?
C1 C2 B3 61.55(14) . . ?
B7 C2 B3 62.69(14) . . ?
B11 C2 B3 115.55(17) . . ?
B6 C2 B3 115.61(18) . . ?
C1 C2 H2 121 . . ?
B7 C2 H2 118 . . ?
B11 C2 H2 118 . . ?
B6 C2 H2 116.9 . . ?
B3 C2 H2 117 . . ?
C18 C13 C14 116.63(19) . . ?
C18 C13 B9 120.25(18) . . ?
C14 C13 B9 122.91(19) . . ?
C15 C14 C13 121.7(2) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C16 C15 C14 120.6(2) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C17 119.0(2) . . ?
C15 C16 C19 120.13(19) . . ?
C17 C16 C19 120.7(2) . . ?
C16 C17 C18 120.0(2) . . ?
C16 C17 H17 120 . . ?
C18 C17 H17 120 . . ?
C17 C18 C13 122.1(2) . . ?
C17 C18 H18 118.9 . . ?
C13 C18 H18 118.9 . . ?
O1 C19 O2 107.55(17) . . ?
O1 C19 C16 106.21(17) . . ?
O2 C19 C16 112.71(18) . . ?
O1 C19 H19 110.1 . . ?
O2 C19 H19 110.1 . . ?
C16 C19 H19 110.1 . . ?
O1 C20 H20A 109.5 . . ?
O1 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O1 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O2 C21 H21A 109.5 . . ?
O2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C27 C22 C23 117.2(2) . . ?
C27 C22 B12 122.63(19) . . ?
C23 C22 B12 119.8(2) . . ?
C24 C23 C22 121.7(2) . . ?
C24 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
C23 C24 C25 120.3(2) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C24 C25 C26 119.2(2) . . ?
C24 C25 C28 120.4(2) . . ?
C26 C25 C28 120.4(2) . . ?
C27 C26 C25 119.7(2) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C26 C27 C22 121.9(2) . . ?
C26 C27 H27 119.1 . . ?
C22 C27 H27 119.1 . . ?
O4 C28 O3B 134.6(10) . . ?
O4 C28 O3A 105.2(2) . . ?
O3B C28 O3A 76.3(9) . . ?
O4 C28 C25 108.4(2) . . ?
O3B C28 C25 112.7(9) . . ?
O3A C28 C25 112.4(2) . . ?
O4 C28 H28 103.4(15) . . ?
O3B C28 H28 40.0(15) . . ?
O3A C28 H28 109.6(14) . . ?
C25 C28 H28 116.7(14) . . ?
O4 C29 H29A 109.5 . . ?
O4 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O4 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C32 C31 B35 111.40(18) . . ?
C32 C31 B34 111.54(17) . . ?
B35 C31 B34 63.36(15) . . ?
C32 C31 B33 61.82(14) . . ?
B35 C31 B33 115.44(18) . . ?
B34 C31 B33 62.69(14) . . ?
C32 C31 B36 61.62(14) . . ?
B35 C31 B36 62.71(15) . . ?
B34 C31 B36 115.49(18) . . ?
B33 C31 B36 115.57(18) . . ?
C32 C31 H31 121 . . ?
B35 C31 H31 118.1 . . ?
B34 C31 H31 118 . . ?
B33 C31 H31 116.9 . . ?
B36 C31 H31 117 . . ?
C31 C32 B41 112.03(18) . . ?
C31 C32 B37 111.53(17) . . ?
B41 C32 B37 63.20(15) . . ?
C31 C32 B36 62.11(15) . . ?
B41 C32 B36 62.97(15) . . ?
B37 C32 B36 115.59(18) . . ?
C31 C32 B33 61.75(14) . . ?
B41 C32 B33 115.48(18) . . ?
B37 C32 B33 62.60(15) . . ?
B36 C32 B33 115.92(18) . . ?
C31 C32 H32 120.7 . . ?
B41 C32 H32 117.9 . . ?
B37 C32 H32 118.2 . . ?
B36 C32 H32 116.6 . . ?
B33 C32 H32 117 . . ?
C43 C42 C48 116.8(2) . . ?
C43 C42 B39 122.0(2) . . ?
C48 C42 B39 121.2(2) . . ?
C42 C43 C45 121.4(2) . . ?
C42 C43 H43 119.3 . . ?
C45 C43 H43 119.3 . . ?
C46 C45 C43 120.9(2) . . ?
C46 C45 H45 119.5 . . ?
C43 C45 H45 119.5 . . ?
C47 C46 C45 118.5(2) . . ?
C47 C46 C49 122.3(2) . . ?
C45 C46 C49 119.2(2) . . ?
C46 C47 C48 120.1(2) . . ?
C46 C47 H47 120 . . ?
C48 C47 H47 120 . . ?
C47 C48 C42 122.2(2) . . ?
C47 C48 H48 118.9 . . ?
C42 C48 H48 118.9 . . ?
O6B C49 O6A 39.7(8) . . ?
O6B C49 O5B 119.9(10) . . ?
O6A C49 O5B 139.3(6) . . ?
O6B C49 O5A 65.4(9) . . ?
O6A C49 O5A 104.7(2) . . ?
O5B C49 O5A 65.7(5) . . ?
O6B C49 C46 115.4(8) . . ?
O6A C49 C46 109.0(2) . . ?
O5B C49 C46 111.5(6) . . ?
O5A C49 C46 108.4(2) . . ?
O6B C49 H49 130.4(17) . . ?
O6A C49 H49 106.8(15) . . ?
O5B C49 H49 55.3(16) . . ?
O5A C49 H49 117.7(16) . . ?
C46 C49 H49 110.0(16) . . ?
C53 C52 C57 116.7(2) . . ?
C53 C52 B42 121.5(2) . . ?
C57 C52 B42 121.8(2) . . ?
C52 C53 C54 121.9(2) . . ?
C52 C53 H53 119 . . ?
C54 C53 H53 119 . . ?
C55 C54 C53 120.7(2) . . ?
C55 C54 H54 119.7 . . ?
C53 C54 H54 119.7 . . ?
C54 C55 C56 118.3(2) . . ?
C54 C55 C58 121.4(2) . . ?
C56 C55 C58 120.3(2) . . ?
C55 C56 C57 120.7(2) . . ?
C55 C56 H56 119.7 . . ?
C57 C56 H56 119.7 . . ?
C56 C57 C52 121.7(2) . . ?
C56 C57 H57 119.2 . . ?
C52 C57 H57 119.2 . . ?
O8A C58 O8B 78.3(8) . . ?
O8A C58 O7 108.3(2) . . ?
O8B C58 O7 123.8(8) . . ?
O8A C58 C55 110.4(2) . . ?
O8B C58 C55 116.8(8) . . ?
O7 C58 C55 112.4(2) . . ?
O8A C58 H58 107.4(16) . . ?
O8B C58 H58 30.5(16) . . ?
O7 C58 H58 104.8(16) . . ?
C55 C58 H58 113.2(15) . . ?
O7 C59 H59A 109.5 . . ?
O7 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
O7 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C1 B3 C2 56.65(13) . . ?
C1 B3 B7 103.60(18) . . ?
C2 B3 B7 57.82(14) . . ?
C1 B3 B8 103.85(18) . . ?
C2 B3 B8 103.78(18) . . ?
B7 B3 B8 60.20(14) . . ?
C1 B3 B4 58.07(14) . . ?
C2 B3 B4 103.59(18) . . ?
B7 B3 B4 107.61(18) . . ?
B8 B3 B4 59.88(14) . . ?
C1 B3 H3 125.3 . . ?
C2 B3 H3 125.4 . . ?
B7 B3 H3 122.5 . . ?
B8 B3 H3 123.2 . . ?
B4 B3 H3 122.5 . . ?
C1 B4 B8 104.90(17) . . ?
C1 B4 B3 59.27(14) . . ?
B8 B4 B3 60.07(14) . . ?
C1 B4 B5 58.10(14) . . ?
B8 B4 B5 108.37(17) . . ?
B3 B4 B5 108.35(17) . . ?
C1 B4 B9 104.84(17) . . ?
B8 B4 B9 60.65(13) . . ?
B3 B4 B9 109.06(17) . . ?
B5 B4 B9 60.21(14) . . ?
C1 B4 H4 124.9 . . ?
B8 B4 H4 122.1 . . ?
B3 B4 H4 120.9 . . ?
B5 B4 H4 121.6 . . ?
B9 B4 H4 121.8 . . ?
C1 B5 B6 59.55(15) . . ?
C1 B5 B10 105.07(17) . . ?
B6 B5 B10 59.79(14) . . ?
C1 B5 B4 58.41(14) . . ?
B6 B5 B4 108.65(18) . . ?
B10 B5 B4 108.34(17) . . ?
C1 B5 B9 104.99(17) . . ?
B6 B5 B9 108.76(17) . . ?
B10 B5 B9 60.54(13) . . ?
B4 B5 B9 60.10(13) . . ?
C1 B5 H5 124.6 . . ?
B6 B5 H5 120.9 . . ?
B10 B5 H5 122.2 . . ?
B4 B5 H5 121.4 . . ?
B9 B5 H5 122 . . ?
C2 B6 C1 56.71(14) . . ?
C2 B6 B10 104.24(17) . . ?
C1 B6 B10 104.02(17) . . ?
C2 B6 B5 103.63(18) . . ?
C1 B6 B5 57.82(14) . . ?
B10 B6 B5 60.15(14) . . ?
C2 B6 B11 58.33(14) . . ?
C1 B6 B11 103.98(18) . . ?
B10 B6 B11 60.14(14) . . ?
B5 B6 B11 107.78(17) . . ?
C2 B6 H6 125.1 . . ?
C1 B6 H6 125.3 . . ?
B10 B6 H6 123 . . ?
B5 B6 H6 122.6 . . ?
B11 B6 H6 122.2 . . ?
C2 B7 B3 59.49(14) . . ?
C2 B7 B8 104.82(17) . . ?
B3 B7 B8 59.90(14) . . ?
C2 B7 B11 58.51(14) . . ?
B3 B7 B11 108.79(18) . . ?
B8 B7 B11 108.06(17) . . ?
C2 B7 B12 104.82(17) . . ?
B3 B7 B12 108.97(17) . . ?
B8 B7 B12 60.53(13) . . ?
B11 B7 B12 59.85(13) . . ?
C2 B7 H7 124.7 . . ?
B3 B7 H7 120.7 . . ?
B8 B7 H7 122.4 . . ?
B11 B7 H7 121.5 . . ?
B12 B7 H7 122 . . ?
B4 B8 B3 60.05(14) . . ?
B4 B8 B7 107.51(17) . . ?
B3 B8 B7 59.91(14) . . ?
B4 B8 B9 60.14(14) . . ?
B3 B8 B9 108.64(17) . . ?
B7 B8 B9 108.06(16) . . ?
B4 B8 B12 108.23(17) . . ?
B3 B8 B12 108.71(17) . . ?
B7 B8 B12 60.19(13) . . ?
B9 B8 B12 60.20(13) . . ?
B4 B8 H8 121.9 . . ?
B3 B8 H8 121.3 . . ?
B7 B8 H8 122 . . ?
B9 B8 H8 121.4 . . ?
B12 B8 H8 121.3 . . ?
C13 B9 B4 119.65(17) . . ?
C13 B9 B5 119.22(17) . . ?
B4 B9 B5 59.68(14) . . ?
C13 B9 B8 123.74(17) . . ?
B4 B9 B8 59.20(14) . . ?
B5 B9 B8 106.81(17) . . ?
C13 B9 B10 122.76(18) . . ?
B4 B9 B10 107.02(17) . . ?
B5 B9 B10 59.30(13) . . ?
B8 B9 B10 107.43(16) . . ?
C13 B9 B12 125.38(18) . . ?
B4 B9 B12 107.36(17) . . ?
B5 B9 B12 107.33(16) . . ?
B8 B9 B12 60.04(13) . . ?
B10 B9 B12 60.07(12) . . ?
B6 B10 B5 60.06(14) . . ?
B6 B10 B11 60.11(14) . . ?
B5 B10 B11 107.69(18) . . ?
B6 B10 B9 108.67(17) . . ?
B5 B10 B9 60.16(13) . . ?
B11 B10 B9 108.05(17) . . ?
B6 B10 B12 108.51(18) . . ?
B5 B10 B12 108.12(17) . . ?
B11 B10 B12 59.92(13) . . ?
B9 B10 B12 60.19(12) . . ?
B6 B10 H10 121.3 . . ?
B5 B10 H10 121.8 . . ?
B11 B10 H10 121.9 . . ?
B9 B10 H10 121.4 . . ?
B12 B10 H10 121.5 . . ?
C2 B11 B6 59.03(15) . . ?
C2 B11 B10 104.48(17) . . ?
B6 B11 B10 59.76(14) . . ?
C2 B11 B7 57.96(14) . . ?
B6 B11 B7 108.03(18) . . ?
B10 B11 B7 108.39(16) . . ?
C2 B11 B12 104.82(17) . . ?
B6 B11 B12 108.96(17) . . ?
B10 B11 B12 60.82(13) . . ?
B7 B11 B12 60.39(13) . . ?
C2 B11 H11 125.1 . . ?
B6 B11 H11 121.2 . . ?
B10 B11 H11 122.2 . . ?
B7 B11 H11 121.6 . . ?
B12 B11 H11 121.6 . . ?
C22 B12 B11 119.34(17) . . ?
C22 B12 B7 119.77(17) . . ?
B11 B12 B7 59.76(14) . . ?
C22 B12 B8 123.53(17) . . ?
B11 B12 B8 107.00(17) . . ?
B7 B12 B8 59.28(13) . . ?
C22 B12 B10 123.31(19) . . ?
B11 B12 B10 59.26(13) . . ?
B7 B12 B10 106.67(17) . . ?
B8 B12 B10 106.94(16) . . ?
C22 B12 B9 125.54(18) . . ?
B11 B12 B9 107.16(16) . . ?
B7 B12 B9 106.99(17) . . ?
B8 B12 B9 59.76(13) . . ?
B10 B12 B9 59.74(12) . . ?
C31 B33 C32 56.43(14) . . ?
C31 B33 B38 104.14(17) . . ?
C32 B33 B38 104.04(18) . . ?
C31 B33 B34 58.06(14) . . ?
C32 B33 B34 103.57(18) . . ?
B38 B33 B34 60.26(14) . . ?
C31 B33 B37 103.72(18) . . ?
C32 B33 B37 58.12(14) . . ?
B38 B33 B37 60.16(14) . . ?
B34 B33 B37 107.88(18) . . ?
C31 B33 H33 125.3 . . ?
C32 B33 H33 125.4 . . ?
B38 B33 H33 122.9 . . ?
B34 B33 H33 122.4 . . ?
B37 B33 H33 122.3 . . ?
C31 B34 B33 59.25(14) . . ?
C31 B34 B35 58.18(14) . . ?
B33 B34 B35 108.33(18) . . ?
C31 B34 B38 104.63(17) . . ?
B33 B34 B38 59.73(14) . . ?
B35 B34 B38 108.32(18) . . ?
C31 B34 B39 104.47(18) . . ?
B33 B34 B39 108.62(18) . . ?
B35 B34 B39 59.99(14) . . ?
B38 B34 B39 60.67(14) . . ?
C31 B34 H34 125 . . ?
B33 B34 H34 121.1 . . ?
B35 B34 H34 121.5 . . ?
B38 B34 H34 122.2 . . ?
B39 B34 H34 122.1 . . ?
C31 B35 B34 58.46(14) . . ?
C31 B35 B40 104.86(17) . . ?
B34 B35 B40 108.59(18) . . ?
C31 B35 B36 59.63(15) . . ?
B34 B35 B36 108.92(18) . . ?
B40 B35 B36 59.54(15) . . ?
C31 B35 B39 105.05(17) . . ?
B34 B35 B39 60.46(14) . . ?
B40 B35 B39 60.43(14) . . ?
B36 B35 B39 108.61(17) . . ?
C31 B35 H35 124.6 . . ?
B34 B35 H35 121 . . ?
B40 B35 H35 122.4 . . ?
B36 B35 H35 121 . . ?
B39 B35 H35 121.9 . . ?
C32 B36 C31 56.27(13) . . ?
C32 B36 B40 104.09(17) . . ?
C31 B36 B40 103.90(18) . . ?
C32 B36 B35 103.12(18) . . ?
C31 B36 B35 57.67(14) . . ?
B40 B36 B35 60.24(14) . . ?
C32 B36 B41 57.85(14) . . ?
C31 B36 B41 103.31(18) . . ?
B40 B36 B41 60.52(14) . . ?
B35 B36 B41 107.81(18) . . ?
C32 B36 H36 125.6 . . ?
C31 B36 H36 125.6 . . ?
B40 B36 H36 122.8 . . ?
B35 B36 H36 122.6 . . ?
B41 B36 H36 122.4 . . ?
C32 B37 B33 59.27(14) . . ?
C32 B37 B38 104.63(17) . . ?
B33 B37 B38 59.79(14) . . ?
C32 B37 B41 58.30(14) . . ?
B33 B37 B41 108.66(18) . . ?
B38 B37 B41 108.58(17) . . ?
C32 B37 B42 104.77(17) . . ?
B33 B37 B42 108.86(17) . . ?
B38 B37 B42 60.62(13) . . ?
B41 B37 B42 60.34(14) . . ?
C32 B37 H37 125 . . ?
B33 B37 H37 120.9 . . ?
B38 B37 H37 122.2 . . ?
B41 B37 H37 121.2 . . ?
B42 B37 H37 121.9 . . ?
B33 B38 B37 60.05(14) . . ?
B33 B38 B34 60.02(14) . . ?
B37 B38 B34 107.61(18) . . ?
B33 B38 B42 108.57(18) . . ?
B37 B38 B42 60.00(14) . . ?
B34 B38 B42 108.16(17) . . ?
B33 B38 B39 108.37(17) . . ?
B37 B38 B39 107.75(18) . . ?
B34 B38 B39 60.07(14) . . ?
B42 B38 B39 60.06(13) . . ?
B33 B38 H38 121.3 . . ?
B37 B38 H38 122 . . ?
B34 B38 H38 121.8 . . ?
B42 B38 H38 121.4 . . ?
B39 B38 H38 121.7 . . ?
C42 B39 B35 119.00(18) . . ?
C42 B39 B40 121.64(19) . . ?
B35 B39 B40 59.56(14) . . ?
C42 B39 B34 120.49(18) . . ?
B35 B39 B34 59.55(14) . . ?
B40 B39 B34 107.18(17) . . ?
C42 B39 B42 124.85(18) . . ?
B35 B39 B42 107.72(17) . . ?
B40 B39 B42 60.43(13) . . ?
B34 B39 B42 107.29(16) . . ?
C42 B39 B38 124.39(19) . . ?
B35 B39 B38 106.85(17) . . ?
B40 B39 B38 107.61(17) . . ?
B34 B39 B38 59.25(14) . . ?
B42 B39 B38 59.80(13) . . ?
B36 B40 B35 60.22(15) . . ?
B36 B40 B41 60.19(14) . . ?
B35 B40 B41 107.54(18) . . ?
B36 B40 B39 108.81(18) . . ?
B35 B40 B39 60.01(14) . . ?
B41 B40 B39 107.77(17) . . ?
B36 B40 B42 108.54(17) . . ?
B35 B40 B42 107.78(18) . . ?
B41 B40 B42 59.72(13) . . ?
B39 B40 B42 60.06(13) . . ?
B36 B40 H40 121 . . ?
B35 B40 H40 122 . . ?
B41 B40 H40 122.1 . . ?
B39 B40 H40 121.5 . . ?
B42 B40 H40 121.7 . . ?
C32 B41 B37 58.50(14) . . ?
C32 B41 B36 59.18(14) . . ?
B37 B41 B36 108.58(19) . . ?
C32 B41 B40 104.14(18) . . ?
B37 B41 B40 108.29(18) . . ?
B36 B41 B40 59.28(14) . . ?
C32 B41 B42 104.76(18) . . ?
B37 B41 B42 60.13(14) . . ?
B36 B41 B42 108.65(18) . . ?
B40 B41 B42 60.76(13) . . ?
C32 B41 H41 125 . . ?
B37 B41 H41 121.2 . . ?
B36 B41 H41 121.2 . . ?
B40 B41 H41 122.6 . . ?
B42 B41 H41 121.8 . . ?
C52 B42 B37 121.26(17) . . ?
C52 B42 B41 120.97(18) . . ?
B37 B42 B41 59.54(14) . . ?
C52 B42 B38 122.83(18) . . ?
B37 B42 B38 59.38(14) . . ?
B41 B42 B38 106.96(17) . . ?
C52 B42 B39 123.48(17) . . ?
B37 B42 B39 107.33(17) . . ?
B41 B42 B39 107.18(17) . . ?
B38 B42 B39 60.14(13) . . ?
C52 B42 B40 122.66(18) . . ?
B37 B42 B40 106.84(17) . . ?
B41 B42 B40 59.52(13) . . ?
B38 B42 B40 107.16(17) . . ?
B39 B42 B40 59.51(13) . . ?

# END of CIF
####################################################################### 
# 
# 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_zk-2
_database_code_depnum_ccdc_archive 'CCDC 1871937'
loop_
_audit_author_name
_audit_author_address
'Xavier Fontrodona' 'Universitat de Girona'
_audit_update_record             
;
2018-10-08 deposited with the CCDC.	2019-07-03 downloaded from the CCDC.
;
_audit_creation_date             2018-03-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H28 B10'
_chemical_formula_sum            'C26 H28 B10'
_chemical_formula_weight         448.58
_chemical_absolute_configuration .
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C26 H28 B10'
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'

_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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.0809(3)
_cell_length_b                   9.02379(19)
_cell_length_c                   13.9208(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.834(2)
_cell_angle_gamma                90
_cell_volume                     1243.77(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2477
_cell_measurement_temperature    120.01(10)
_cell_measurement_theta_max      75.7180
_cell_measurement_theta_min      4.4420
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.446
_exptl_absorpt_correction_T_max  0.77387
_exptl_absorpt_correction_T_min  0.76211
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Spherical absorption correction
 using equivalent radius and absorption coefficient.
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    1.198
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4729
_diffrn_reflns_point_group_measured_fraction_full 0.685
_diffrn_reflns_point_group_measured_fraction_max 0.685
_diffrn_reflns_theta_full        70.952
_diffrn_reflns_theta_max         70.952
_diffrn_reflns_theta_min         4.466
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3953
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -64.00  11.00   1.00   15.00    --  -41.90  57.00-150.00   75
  2  ω   -113.00 -19.00   1.00   15.00    --  -41.90 -37.00  30.00   94
  3  ω   -100.00 -74.00   1.00   15.00    --  -41.90-136.00 144.00   26
  4  ω     45.00 138.00   1.00   50.00    --  112.00 -61.00   0.00   93
  5  ω     96.00 175.00   1.00   50.00    --  112.00  45.00  90.00   79
  6  ω    111.00 165.00   1.00   50.00    --  112.00 111.00  30.00   54
  7  ω    102.00 174.00   1.00   50.00    --  112.00 111.00  90.00   72
  8  ω     85.00 173.00   1.00   50.00    --  112.00  61.00 150.00   88
  9  ω     29.00  83.00   1.00   50.00    --  112.00 -94.00   0.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0236042000
_diffrn_orient_matrix_UB_12      0.0066893000
_diffrn_orient_matrix_UB_13      0.1124794000
_diffrn_orient_matrix_UB_21      -0.0860869000
_diffrn_orient_matrix_UB_22      0.1419589000
_diffrn_orient_matrix_UB_23      -0.0060479000
_diffrn_orient_matrix_UB_31      -0.1274548000
_diffrn_orient_matrix_UB_32      -0.0946975000
_diffrn_orient_matrix_UB_33      -0.0010352000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.289
_reflns_Friedel_fraction_full    0.330
_reflns_Friedel_fraction_max     0.330
_reflns_number_gt                3104
_reflns_number_total             3289
_reflns_odcompleteness_completeness 98.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.326
_refine_diff_density_min         -0.208
_refine_diff_density_rms         0.037
_refine_ls_abs_structure_details 
;
 Flack x determined using 655 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.5(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         3289
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0385
_refine_ls_restrained_S_all      1.057
_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)+(0.0524P)²+0.1795P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0959
_refine_ls_wR_factor_ref         0.0989
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C33(H33), C30(H30), C18(H18), C36(H36), C16(H16), C28(H28),
 C32(H32), C34(H34), C24(H24), C20(H20), C23(H23), C17(H17), C27(H27), C22(H22),
  C29(H29), C21(H21), C26(H26), C15(H15), C35(H35)
2.b Boron cage BH refined with riding coordinates:
 B5(H5), C2(H2), C1(H1), B3(H3), B4(H4), B6(H6), B7(H7), B11(H11)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
C25 C -0.0340(2) 0.4795(3) 0.77996(17) 0.0230(5) Uani 1 1 d . . . . .
C14 C 0.4346(2) 0.9459(3) 0.78274(17) 0.0254(5) Uani 1 1 d . . . . .
H14 H 0.3504 0.9838 0.7877 0.030 Uiso 1 1 calc R . . . .
C33 C -0.0047(3) 1.0756(3) 0.7227(2) 0.0309(6) Uani 1 1 d . . . . .
H33 H -0.0319 1.1630 0.7487 0.037 Uiso 1 1 calc R . . . .
C30 C -0.0650(2) 0.4752(3) 0.67795(17) 0.0268(5) Uani 1 1 d . . . . .
H30 H 0.0006 0.5031 0.6426 0.032 Uiso 1 1 calc R . . . .
C18 C 0.5948(2) 0.7476(3) 0.80272(18) 0.0257(5) Uani 1 1 d . . . . .
H18 H 0.6186 0.6507 0.8211 0.031 Uiso 1 1 calc R . . . .
C36 C 0.0803(2) 0.8163(3) 0.64777(18) 0.0254(5) Uani 1 1 d . . . . .
H36 H 0.1089 0.7302 0.6211 0.030 Uiso 1 1 calc R . . . .
C31 C 0.1053(2) 0.8340(3) 0.74871(17) 0.0228(5) Uani 1 1 d . . . . .
C16 C 0.6534(3) 0.9824(3) 0.73989(17) 0.0290(5) Uani 1 1 d . . . . .
H16 H 0.7149 1.0428 0.7164 0.035 Uiso 1 1 calc R . . . .
B12 B 0.1805(3) 0.7136(3) 0.82131(18) 0.0203(5) Uani 1 1 d . . . . .
C28 C -0.2899(3) 0.3865(3) 0.6787(2) 0.0306(6) Uani 1 1 d . . . . .
H28 H -0.3742 0.3562 0.6453 0.037 Uiso 1 1 calc R . . . .
C32 C 0.0597(2) 0.9662(3) 0.78462(18) 0.0268(5) Uani 1 1 d . . . . .
H32 H 0.0731 0.9810 0.8519 0.032 Uiso 1 1 calc R . . . .
C34 C -0.0285(3) 1.0549(3) 0.6223(2) 0.0344(6) Uani 1 1 d . . . . .
H34 H -0.0719 1.1277 0.5805 0.041 Uiso 1 1 calc R . . . .
C24 C 0.3442(3) 0.5768(4) 0.62223(19) 0.0315(6) Uani 1 1 d . . . . .
H24 H 0.3630 0.6757 0.6380 0.038 Uiso 1 1 calc R . . . .
C20 C 0.2620(3) 0.3402(4) 0.6604(2) 0.0343(6) Uani 1 1 d . . . . .
H20 H 0.2249 0.2784 0.7018 0.041 Uiso 1 1 calc R . . . .
C13 C 0.4664(2) 0.7996(3) 0.81087(15) 0.0220(5) Uani 1 1 d . . . . .
B5 B 0.2473(3) 0.4100(3) 0.88158(18) 0.0223(5) Uani 1 1 d . . . . .
H5 H 0.2417 0.2909 0.8646 0.027 Uiso 1 1 calc R . . . .
C23 C 0.3728(3) 0.5206(4) 0.53456(19) 0.0379(7) Uani 1 1 d . . . . .
H23 H 0.4095 0.5819 0.4926 0.046 Uiso 1 1 calc R . . . .
B10 B 0.1086(3) 0.5323(3) 0.83817(18) 0.0211(5) Uani 1 1 d . . . . .
C2 C 0.2516(3) 0.6327(3) 1.01608(17) 0.0259(5) Uani 1 1 d . . . . .
H2 H 0.2477 0.6602 1.0925 0.031 Uiso 1 1 calc R . . . .
C17 C 0.6874(3) 0.8373(3) 0.76789(19) 0.0301(6) Uani 1 1 d . . . . .
H17 H 0.7721 0.8002 0.7633 0.036 Uiso 1 1 calc R . . . .
C27 C -0.2616(3) 0.3885(3) 0.7798(2) 0.0296(5) Uani 1 1 d . . . . .
H27 H -0.3271 0.3582 0.8146 0.035 Uiso 1 1 calc R . . . .
C1 C 0.3269(2) 0.4838(3) 0.98872(17) 0.0246(5) Uani 1 1 d . . . . .
H1 H 0.3761 0.4074 1.0461 0.030 Uiso 1 1 calc R . . . .
B8 B 0.3633(3) 0.6980(3) 0.85423(18) 0.0207(5) Uani 1 1 d . . . . .
C19 C 0.2882(2) 0.4882(3) 0.68673(17) 0.0265(5) Uani 1 1 d . . . . .
B3 B 0.4048(3) 0.6508(3) 0.98063(19) 0.0242(6) Uani 1 1 d . . . . .
H3 H 0.4990 0.6871 1.0281 0.029 Uiso 1 1 calc R . . . .
C22 C 0.3459(3) 0.3720(4) 0.5107(2) 0.0421(8) Uani 1 1 d . . . . .
H22 H 0.3654 0.3334 0.4530 0.051 Uiso 1 1 calc R . . . .
B4 B 0.4008(3) 0.5106(3) 0.89045(19) 0.0226(5) Uani 1 1 d . . . . .
H4 H 0.4941 0.4559 0.8790 0.027 Uiso 1 1 calc R . . . .
B6 B 0.1550(3) 0.4874(4) 0.96540(19) 0.0242(5) Uani 1 1 d . . . . .
H6 H 0.0903 0.4196 1.0035 0.029 Uiso 1 1 calc R . . . .
C29 C -0.1911(3) 0.4302(3) 0.62774(19) 0.0321(6) Uani 1 1 d . . . . .
H29 H -0.2091 0.4295 0.5597 0.038 Uiso 1 1 calc R . . . .
C21 C 0.2903(3) 0.2827(4) 0.5730(2) 0.0422(7) Uani 1 1 d . . . . .
H21 H 0.2715 0.1839 0.5569 0.051 Uiso 1 1 calc R . . . .
B7 B 0.2690(3) 0.7735(3) 0.93956(18) 0.0222(5) Uani 1 1 d . . . . .
H7 H 0.2758 0.8912 0.9603 0.027 Uiso 1 1 calc R . . . .
C26 C -0.1362(2) 0.4351(3) 0.83005(18) 0.0253(5) Uani 1 1 d . . . . .
H26 H -0.1196 0.4370 0.8981 0.030 Uiso 1 1 calc R . . . .
C15 C 0.5271(3) 1.0361(3) 0.74739(18) 0.0289(5) Uani 1 1 d . . . . .
H15 H 0.5037 1.1330 0.7287 0.035 Uiso 1 1 calc R . . . .
B11 B 0.1151(3) 0.6730(3) 0.92984(19) 0.0233(5) Uani 1 1 d . . . . .
H11 H 0.0227 0.7262 0.9443 0.028 Uiso 1 1 calc R . . . .
C35 C 0.0131(3) 0.9248(4) 0.58535(19) 0.0341(6) Uani 1 1 d . . . . .
H35 H -0.0037 0.9091 0.5181 0.041 Uiso 1 1 calc R . . . .
B9 B 0.2650(2) 0.5466(3) 0.79046(18) 0.0205(5) Uani 1 1 d . . . . .


_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
C25 C30 1.396(3) . ?
C25 B10 1.586(3) . ?
C25 C26 1.407(3) . ?
C14 H14 0.9300 . ?
C14 C13 1.397(4) . ?
C14 C15 1.395(4) . ?
C33 H33 0.9300 . ?
C33 C32 1.389(4) . ?
C33 C34 1.385(4) . ?
C30 H30 0.9300 . ?
C30 C29 1.391(4) . ?
C18 H18 0.9300 . ?
C18 C13 1.401(3) . ?
C18 C17 1.390(4) . ?
C36 H36 0.9300 . ?
C36 C31 1.390(3) . ?
C36 C35 1.397(4) . ?
C31 B12 1.578(4) . ?
C31 C32 1.403(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.391(4) . ?
C16 C15 1.385(4) . ?
B12 B10 1.822(4) . ?
B12 B8 1.819(4) . ?
B12 B7 1.802(4) . ?
B12 B11 1.796(4) . ?
B12 B9 1.822(4) . ?
C28 H28 0.9300 . ?
C28 C27 1.383(4) . ?
C28 C29 1.384(4) . ?
C32 H32 0.9300 . ?
C34 H34 0.9300 . ?
C34 C35 1.378(4) . ?
C24 H24 0.9300 . ?
C24 C23 1.401(4) . ?
C24 C19 1.398(4) . ?
C20 H20 0.9300 . ?
C20 C19 1.397(4) . ?
C20 C21 1.400(4) . ?
C13 B8 1.588(3) . ?
B5 H5 1.1000 . ?
B5 B10 1.795(4) . ?
B5 C1 1.692(3) . ?
B5 B4 1.778(4) . ?
B5 B6 1.767(4) . ?
B5 B9 1.801(4) . ?
C23 H23 0.9300 . ?
C23 C22 1.396(5) . ?
B10 B6 1.791(4) . ?
B10 B11 1.793(4) . ?
B10 B9 1.827(4) . ?
C2 H2 1.1000 . ?
C2 C1 1.623(4) . ?
C2 B3 1.715(4) . ?
C2 B6 1.705(4) . ?
C2 B7 1.688(4) . ?
C2 B11 1.687(4) . ?
C17 H17 0.9300 . ?
C27 H27 0.9300 . ?
C27 C26 1.390(4) . ?
C1 H1 1.1000 . ?
C1 B3 1.713(4) . ?
C1 B4 1.693(3) . ?
C1 B6 1.702(4) . ?
B8 B3 1.782(4) . ?
B8 B4 1.785(4) . ?
B8 B7 1.789(4) . ?
B8 B9 1.818(4) . ?
C19 B9 1.595(3) . ?
B3 H3 1.1000 . ?
B3 B4 1.778(4) . ?
B3 B7 1.770(4) . ?
C22 H22 0.9300 . ?
C22 C21 1.377(5) . ?
B4 H4 1.1000 . ?
B4 B9 1.789(4) . ?
B6 H6 1.1000 . ?
B6 B11 1.772(4) . ?
C29 H29 0.9300 . ?
C21 H21 0.9300 . ?
B7 H7 1.1000 . ?
B7 B11 1.780(4) . ?
C26 H26 0.9300 . ?
C15 H15 0.9300 . ?
B11 H11 1.1000 . ?
C35 H35 0.9300 . ?

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
C30 C25 B10 122.4(2) . . ?
C30 C25 C26 116.9(2) . . ?
C26 C25 B10 120.7(2) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 H14 119.4 . . ?
C15 C14 C13 121.1(2) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C34 C33 C32 120.2(3) . . ?
C25 C30 H30 119.1 . . ?
C29 C30 C25 121.9(2) . . ?
C29 C30 H30 119.1 . . ?
C13 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
C17 C18 C13 121.7(3) . . ?
C31 C36 H36 119.2 . . ?
C31 C36 C35 121.5(2) . . ?
C35 C36 H36 119.2 . . ?
C36 C31 B12 122.9(2) . . ?
C36 C31 C32 116.7(2) . . ?
C32 C31 B12 120.5(2) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C15 C16 C17 119.3(2) . . ?
C31 B12 B10 123.12(19) . . ?
C31 B12 B8 123.8(2) . . ?
C31 B12 B7 118.3(2) . . ?
C31 B12 B11 118.1(2) . . ?
C31 B12 B9 127.48(19) . . ?
B8 B12 B10 107.86(19) . . ?
B8 B12 B9 59.91(14) . . ?
B7 B12 B10 106.98(18) . . ?
B7 B12 B8 59.23(14) . . ?
B7 B12 B9 106.85(18) . . ?
B11 B12 B10 59.40(15) . . ?
B11 B12 B8 106.67(18) . . ?
B11 B12 B7 59.30(14) . . ?
B11 B12 B9 106.95(19) . . ?
B9 B12 B10 60.18(15) . . ?
C27 C28 H28 120.4 . . ?
C27 C28 C29 119.2(2) . . ?
C29 C28 H28 120.4 . . ?
C33 C32 C31 121.9(2) . . ?
C33 C32 H32 119.0 . . ?
C31 C32 H32 119.0 . . ?
C33 C34 H34 120.5 . . ?
C35 C34 C33 119.0(2) . . ?
C35 C34 H34 120.5 . . ?
C23 C24 H24 119.1 . . ?
C19 C24 H24 119.1 . . ?
C19 C24 C23 121.8(3) . . ?
C19 C20 H20 119.2 . . ?
C19 C20 C21 121.5(3) . . ?
C21 C20 H20 119.2 . . ?
C14 C13 C18 117.4(2) . . ?
C14 C13 B8 121.3(2) . . ?
C18 C13 B8 121.2(2) . . ?
B10 B5 H5 121.5 . . ?
B10 B5 B9 61.06(15) . . ?
C1 B5 H5 124.8 . . ?
C1 B5 B10 105.38(19) . . ?
C1 B5 B4 58.37(14) . . ?
C1 B5 B6 58.92(14) . . ?
C1 B5 B9 104.96(19) . . ?
B4 B5 H5 121.5 . . ?
B4 B5 B10 108.8(2) . . ?
B4 B5 B9 59.98(14) . . ?
B6 B5 H5 121.0 . . ?
B6 B5 B10 60.38(15) . . ?
B6 B5 B4 108.19(19) . . ?
B6 B5 B9 109.2(2) . . ?
B9 B5 H5 121.7 . . ?
C24 C23 H23 120.3 . . ?
C22 C23 C24 119.5(3) . . ?
C22 C23 H23 120.3 . . ?
C25 B10 B12 123.3(2) . . ?
C25 B10 B5 124.2(2) . . ?
C25 B10 B6 118.71(19) . . ?
C25 B10 B11 119.0(2) . . ?
C25 B10 B9 126.68(19) . . ?
B12 B10 B9 59.91(14) . . ?
B5 B10 B12 106.99(17) . . ?
B5 B10 B9 59.66(14) . . ?
B6 B10 B12 107.13(18) . . ?
B6 B10 B5 59.06(14) . . ?
B6 B10 B11 59.25(16) . . ?
B6 B10 B9 107.03(18) . . ?
B11 B10 B12 59.58(15) . . ?
B11 B10 B5 105.90(18) . . ?
B11 B10 B9 106.88(19) . . ?
C1 C2 H2 121.1 . . ?
C1 C2 B3 61.68(16) . . ?
C1 C2 B6 61.48(16) . . ?
C1 C2 B7 111.49(18) . . ?
C1 C2 B11 111.50(19) . . ?
B3 C2 H2 117.0 . . ?
B6 C2 H2 116.9 . . ?
B6 C2 B3 115.5(2) . . ?
B7 C2 H2 117.8 . . ?
B7 C2 B3 62.66(15) . . ?
B7 C2 B6 115.88(19) . . ?
B11 C2 H2 117.8 . . ?
B11 C2 B3 115.65(19) . . ?
B11 C2 B6 62.96(17) . . ?
B11 C2 B7 63.64(16) . . ?
C18 C17 C16 120.0(2) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C28 C27 H27 119.7 . . ?
C28 C27 C26 120.7(2) . . ?
C26 C27 H27 119.7 . . ?
B5 C1 H1 117.9 . . ?
B5 C1 B3 115.83(19) . . ?
B5 C1 B4 63.36(15) . . ?
B5 C1 B6 62.76(15) . . ?
C2 C1 B5 111.56(19) . . ?
C2 C1 H1 121.0 . . ?
C2 C1 B3 61.80(17) . . ?
C2 C1 B4 111.6(2) . . ?
C2 C1 B6 61.64(16) . . ?
B3 C1 H1 116.7 . . ?
B4 C1 H1 118.0 . . ?
B4 C1 B3 62.92(16) . . ?
B4 C1 B6 115.46(18) . . ?
B6 C1 H1 117.0 . . ?
B6 C1 B3 115.7(2) . . ?
C13 B8 B12 124.4(2) . . ?
C13 B8 B3 117.66(19) . . ?
C13 B8 B4 122.4(2) . . ?
C13 B8 B7 120.0(2) . . ?
C13 B8 B9 125.71(19) . . ?
B3 B8 B12 107.82(18) . . ?
B3 B8 B4 59.78(15) . . ?
B3 B8 B7 59.40(15) . . ?
B3 B8 B9 107.92(19) . . ?
B4 B8 B12 107.16(18) . . ?
B4 B8 B7 106.48(18) . . ?
B4 B8 B9 59.53(15) . . ?
B7 B8 B12 59.90(14) . . ?
B7 B8 B9 107.53(18) . . ?
B9 B8 B12 60.12(14) . . ?
C24 C19 B9 122.6(3) . . ?
C20 C19 C24 117.2(2) . . ?
C20 C19 B9 120.1(2) . . ?
C2 B3 B8 104.47(18) . . ?
C2 B3 H3 125.3 . . ?
C2 B3 B4 103.47(19) . . ?
C2 B3 B7 57.93(15) . . ?
C1 B3 C2 56.51(15) . . ?
C1 B3 B8 104.46(18) . . ?
C1 B3 H3 125.2 . . ?
C1 B3 B4 58.00(15) . . ?
C1 B3 B7 103.59(18) . . ?
B8 B3 H3 122.6 . . ?
B4 B3 B8 60.20(15) . . ?
B4 B3 H3 122.6 . . ?
B7 B3 B8 60.50(15) . . ?
B7 B3 H3 122.4 . . ?
B7 B3 B4 107.67(18) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 C23 119.7(3) . . ?
C21 C22 H22 120.1 . . ?
B5 B4 B8 109.18(18) . . ?
B5 B4 H4 121.2 . . ?
B5 B4 B9 60.67(14) . . ?
C1 B4 B5 58.27(14) . . ?
C1 B4 B8 105.14(19) . . ?
C1 B4 B3 59.08(15) . . ?
C1 B4 H4 124.8 . . ?
C1 B4 B9 105.43(18) . . ?
B8 B4 H4 121.7 . . ?
B8 B4 B9 61.14(15) . . ?
B3 B4 B5 108.44(18) . . ?
B3 B4 B8 60.02(15) . . ?
B3 B4 H4 121.0 . . ?
B3 B4 B9 109.41(19) . . ?
B9 B4 H4 121.3 . . ?
B5 B6 B10 60.56(14) . . ?
B5 B6 H6 122.1 . . ?
B5 B6 B11 108.00(18) . . ?
B10 B6 H6 122.3 . . ?
C2 B6 B5 104.24(19) . . ?
C2 B6 B10 104.9(2) . . ?
C2 B6 H6 124.9 . . ?
C2 B6 B11 58.03(16) . . ?
C1 B6 B5 58.32(14) . . ?
C1 B6 B10 105.06(18) . . ?
C1 B6 C2 56.88(16) . . ?
C1 B6 H6 124.9 . . ?
C1 B6 B11 103.9(2) . . ?
B11 B6 B10 60.41(15) . . ?
B11 B6 H6 122.4 . . ?
C30 C29 H29 119.9 . . ?
C28 C29 C30 120.2(2) . . ?
C28 C29 H29 119.9 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.3(3) . . ?
C22 C21 H21 119.9 . . ?
B12 B7 H7 121.7 . . ?
C2 B7 B12 104.99(19) . . ?
C2 B7 B8 105.3(2) . . ?
C2 B7 B3 59.41(15) . . ?
C2 B7 H7 124.7 . . ?
C2 B7 B11 58.16(15) . . ?
B8 B7 B12 60.87(14) . . ?
B8 B7 H7 121.8 . . ?
B3 B7 B12 109.15(19) . . ?
B3 B7 B8 60.10(15) . . ?
B3 B7 H7 120.8 . . ?
B3 B7 B11 108.4(2) . . ?
B11 B7 B12 60.19(14) . . ?
B11 B7 B8 108.67(18) . . ?
B11 B7 H7 121.5 . . ?
C25 C26 H26 119.4 . . ?
C27 C26 C25 121.2(2) . . ?
C27 C26 H26 119.4 . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.5(3) . . ?
C16 C15 H15 119.7 . . ?
B12 B11 H11 121.5 . . ?
B10 B11 B12 61.02(15) . . ?
B10 B11 H11 121.4 . . ?
C2 B11 B12 105.27(19) . . ?
C2 B11 B10 105.6(2) . . ?
C2 B11 B6 59.01(16) . . ?
C2 B11 B7 58.20(15) . . ?
C2 B11 H11 124.7 . . ?
B6 B11 B12 109.15(19) . . ?
B6 B11 B10 60.34(15) . . ?
B6 B11 B7 108.15(19) . . ?
B6 B11 H11 121.1 . . ?
B7 B11 B12 60.51(14) . . ?
B7 B11 B10 109.23(18) . . ?
B7 B11 H11 121.3 . . ?
C36 C35 H35 119.6 . . ?
C34 C35 C36 120.7(2) . . ?
C34 C35 H35 119.6 . . ?
B12 B9 B10 59.91(14) . . ?
B5 B9 B12 106.70(17) . . ?
B5 B9 B10 59.29(14) . . ?
B5 B9 B8 106.70(17) . . ?
B8 B9 B12 59.97(15) . . ?
B8 B9 B10 107.69(18) . . ?
C19 B9 B12 129.9(2) . . ?
C19 B9 B5 117.5(2) . . ?
C19 B9 B10 126.08(19) . . ?
C19 B9 B8 122.10(19) . . ?
C19 B9 B4 115.06(19) . . ?
B4 B9 B12 106.90(18) . . ?
B4 B9 B5 59.35(14) . . ?
B4 B9 B10 106.90(17) . . ?
B4 B9 B8 59.33(15) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.076
_oxdiff_exptl_absorpt_empirical_full_min 0.926
####################################################################### 
# 
# 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_ZK_1
_database_code_depnum_ccdc_archive 'CCDC 1871938'
loop_
_audit_author_name
_audit_author_address
'Xavier Fontrodona' 'Universitat de Girona'
_audit_update_record             
;
2018-10-08 deposited with the CCDC.	2019-07-03 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C20 H23 B10 I'
_chemical_formula_sum            'C20 H23 B10 I'
_chemical_formula_iupac          ?
_chemical_formula_weight         498.38
_chemical_absolute_configuration ?

_chemical_melting_point          ?

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

_cell_length_a                   8.2721(3)
_cell_length_b                   8.3343(3)
_cell_length_c                   9.0538(3)
_cell_angle_alpha                70.7871(9)
_cell_angle_beta                 71.3375(9)
_cell_angle_gamma                81.5210(10)
_cell_volume                     557.81(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9763
_cell_measurement_theta_min      3.0056
_cell_measurement_theta_max      27.5131
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             246

_exptl_absorpt_coefficient_mu    1.441
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_T_max  0.87

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Ceramic x-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'doubly curved silicon crystal Bruker Triumph'
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST ECO'
_diffrn_measurement_method       'omega scans'
_diffrn_detector                 CMOS
_diffrn_detector_type            'PHOTON II'


_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            39095
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_av_unetI/netI     0.0119
_diffrn_reflns_theta_min         2.59
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_full        27.54
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11

_refine_special_details          
;
;

_reflns_number_total             5102
_reflns_number_gt                5102
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0105
_refine_ls_R_factor_gt           0.0105
_refine_ls_wR_factor_gt          0.0268
_refine_ls_wR_factor_ref         0.0268
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_number_reflns         5102
_refine_ls_number_parameters     269
_refine_ls_number_restraints     3
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0180P)²+0.0756P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.481
_refine_diff_density_min         -0.465
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;

Flack x determined using 2544 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.030(3)

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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker Instrument Service vV6.2.6'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'XS, VERSION 2013/1'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 833)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I I13 -0.49849(2) -0.02662(2) -0.35560(2) 0.01443(3) Uani d . . . 1 . .
C C14 -0.3687(2) 0.4330(2) -0.7095(2) 0.0116(3) Uani d . . . 1 . .
C C15 -0.5035(4) 0.3563(5) -0.7167(4) 0.0147(6) Uani d . . . 1 . .
H H15 -0.542835 0.253064 -0.635147 0.018 Uiso calc U . R 1 . .
C C16 -0.5821(2) 0.4269(3) -0.8403(2) 0.0174(4) Uani d . . . 1 . .
H H16 -0.672454 0.370818 -0.843372 0.021 Uiso calc U . R 1 . .
C C17 -0.5286(4) 0.5787(5) -0.9586(4) 0.0172(7) Uani d . . . 1 . .
H H17 -0.582435 0.627599 -1.042661 0.021 Uiso calc U . R 1 . .
C C18 -0.3959(3) 0.6591(3) -0.9538(2) 0.0186(4) Uani d . . . 1 . .
H H18 -0.359128 0.763802 -1.034163 0.022 Uiso calc U . R 1 . .
C C19 -0.3165(3) 0.5863(3) -0.8309(2) 0.0166(4) Uani d . . . 1 . .
H H19 -0.224967 0.641916 -0.829536 0.02 Uiso calc U . R 1 . .
C C20 -0.5803(2) 0.4338(2) -0.3032(2) 0.0126(3) Uani d . . . 1 . .
C C21 -0.6362(4) 0.5936(4) -0.3894(4) 0.0159(6) Uani d . . . 1 . .
H H21 -0.562411 0.65529 -0.490732 0.019 Uiso calc U . R 1 . .
C C22 -0.7980(3) 0.6638(3) -0.3292(3) 0.0181(4) Uani d . . . 1 . .
H H22 -0.832752 0.773246 -0.388572 0.022 Uiso calc U . R 1 . .
C C23 -0.9087(3) 0.5738(3) -0.1826(3) 0.0191(5) Uani d . . . 1 . .
H H23 -1.018376 0.62226 -0.140728 0.023 Uiso calc U . R 1 . .
C C24 -0.8581(3) 0.4130(3) -0.0978(2) 0.0180(4) Uani d . . . 1 . .
H H24 -0.93415 0.350132 0.001394 0.022 Uiso calc U . R 1 . .
C C25 -0.6958(3) 0.3435(3) -0.1580(2) 0.0158(4) Uani d . . . 1 . .
H H25 -0.662919 0.232876 -0.099394 0.019 Uiso calc U . R 1 . .
B B9 -0.3201(3) 0.1648(3) -0.4018(2) 0.0114(4) Uani d . . . 1 . .
C C1 -0.0867(2) 0.2444(3) -0.2841(2) 0.0172(4) Uani d . . . 1 . .
H H1 -0.019464 0.206965 -0.187302 0.021 Uiso calc U . R 1 . .
B B12 -0.2790(3) 0.3584(3) -0.5687(2) 0.0110(4) Uani d . . . 1 . .
C C2 -0.0462(2) 0.4204(3) -0.4344(2) 0.0167(4) Uani d . . . 1 . .
H H2 0.050031 0.507726 -0.444381 0.02 Uiso calc U . R 1 . .
B B10 -0.3888(4) 0.3654(4) -0.3610(4) 0.0123(6) Uani d . . . 1 . .
B B3 0.0310(3) 0.2327(3) -0.4742(3) 0.0163(4) Uani d . . . 1 . .
H H3 0.169531 0.191491 -0.508667 0.02 Uiso calc U . R 1 . .
B B5 -0.2946(3) 0.1987(3) -0.2270(3) 0.0151(4) Uani d . . . 1 . .
H H5 -0.370501 0.131726 -0.099477 0.018 Uiso calc U . R 1 . .
B B4 -0.1302(3) 0.0886(3) -0.3450(3) 0.0147(4) Uani d . . . 1 . .
H H4 -0.09882 -0.050192 -0.294282 0.018 Uiso calc U . R 1 . .
B B8 -0.1166(3) 0.1832(3) -0.5575(3) 0.0125(4) Uani d . . . 1 . .
B B6 -0.2360(3) 0.4111(3) -0.2815(3) 0.0169(4) Uani d . . . 1 . .
H H6 -0.270594 0.485066 -0.191547 0.02 Uiso calc U . R 1 . .
B B11 -0.2229(3) 0.5083(3) -0.4910(3) 0.0150(4) Uani d . . . 1 . .
H H11 -0.250323 0.648328 -0.5393 0.018 Uiso calc U . R 1 . .
B B7 -0.0605(3) 0.3986(3) -0.6092(4) 0.0144(4) Uani d . . . 1 . .
H H7 0.018004 0.466963 -0.735138 0.017 Uiso calc U . R 1 . .
C C1P -0.04754(16) 0.07529(16) -0.68592(14) 0.0135(3) Uani d . . G 1 . .
C C2P 0.11888(15) 0.00592(19) -0.71242(17) 0.0211(4) Uani d . . G 1 . .
H H2P 0.189743 0.021028 -0.654053 0.025 Uiso calc U . R 1 . .
C C4P 0.18162(13) -0.0855(2) -0.82432(19) 0.0278(5) Uani d . . G 1 . .
H H4P 0.295357 -0.132952 -0.842437 0.033 Uiso calc U . R 1 . .
C C3P 0.07794(16) -0.10765(19) -0.90973(17) 0.0253(5) Uani d . . G 1 . .
H H3P 0.120817 -0.170159 -0.986208 0.03 Uiso calc U . R 1 . .
C C5P -0.08848(15) -0.0383(2) -0.88323(16) 0.0188(4) Uani d . . G 1 . .
H H5P -0.159339 -0.053386 -0.941595 0.023 Uiso calc U . R 1 . .
C C6P -0.15122(12) 0.05319(18) -0.77132(16) 0.0163(4) Uani d . . G 1 . .
H H6P -0.264956 0.100595 -0.75321 0.02 Uiso calc U . R 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
I13 B9 . 2.181(2) ?
C14 C15 . 1.393(4) ?
C14 C19 . 1.400(3) ?
C14 B12 . 1.584(3) ?
C15 C16 . 1.393(4) ?
C16 C17 . 1.383(4) ?
C17 C18 . 1.387(4) ?
C18 C19 . 1.393(3) ?
C20 C21 . 1.401(4) ?
C20 C25 . 1.401(3) ?
C20 B10 . 1.583(4) ?
C21 C22 . 1.394(3) ?
C22 C23 . 1.390(3) ?
C23 C24 . 1.387(3) ?
C24 C25 . 1.395(3) ?
B9 B4 . 1.773(3) ?
B9 B5 . 1.776(3) ?
B9 B12 . 1.798(3) ?
B9 B10 . 1.802(4) ?
B9 B8 . 1.805(3) ?
C1 C2 . 1.629(3) ?
C1 B4 . 1.691(3) ?
C1 B5 . 1.693(3) ?
C1 B3 . 1.712(3) ?
C1 B6 . 1.719(3) ?
B12 B7 . 1.786(3) ?
B12 B11 . 1.797(3) ?
B12 B10 . 1.825(4) ?
B12 B8 . 1.833(3) ?
C2 B11 . 1.689(3) ?
C2 B7 . 1.693(3) ?
C2 B3 . 1.706(3) ?
C2 B6 . 1.720(3) ?
B10 B6 . 1.779(4) ?
B10 B5 . 1.785(4) ?
B10 B11 . 1.793(4) ?
B3 B4 . 1.772(3) ?
B3 B7 . 1.774(4) ?
B3 B8 . 1.781(3) ?
B5 B6 . 1.772(3) ?
B5 B4 . 1.783(3) ?
B4 B8 . 1.795(3) ?
B8 C1P . 1.612(2) ?
B8 B7 . 1.792(3) ?
B6 B11 . 1.774(3) ?
B11 B7 . 1.774(3) ?
C1P C2P . 1.39 ?
C1P C6P . 1.39 ?
C2P C4P . 1.39 ?
C4P C3P . 1.39 ?
C3P C5P . 1.39 ?
C5P C6P . 1.39 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C15 C14 C19 . . 117.1(2) ?
C15 C14 B12 . . 123.1(2) ?
C19 C14 B12 . . 119.73(17) ?
C14 C15 C16 . . 121.8(3) ?
C17 C16 C15 . . 120.0(3) ?
C16 C17 C18 . . 119.6(3) ?
C17 C18 C19 . . 120.0(2) ?
C18 C19 C14 . . 121.51(19) ?
C21 C20 C25 . . 117.57(19) ?
C21 C20 B10 . . 120.8(2) ?
C25 C20 B10 . . 121.5(2) ?
C22 C21 C20 . . 121.2(2) ?
C23 C22 C21 . . 120.1(2) ?
C24 C23 C22 . . 119.7(2) ?
C23 C24 C25 . . 120.1(2) ?
C24 C25 C20 . . 121.31(19) ?
B4 B9 B5 . . 60.31(12) ?
B4 B9 B12 . . 109.05(14) ?
B5 B9 B12 . . 108.79(15) ?
B4 B9 B10 . . 108.71(16) ?
B5 B9 B10 . . 59.83(14) ?
B12 B9 B10 . . 60.91(14) ?
B4 B9 B8 . . 60.22(12) ?
B5 B9 B8 . . 109.10(14) ?
B12 B9 B8 . . 61.15(11) ?
B10 B9 B8 . . 110.13(16) ?
B4 B9 I13 . . 116.26(13) ?
B5 B9 I13 . . 116.39(13) ?
B12 B9 I13 . . 127.12(12) ?
B10 B9 I13 . . 122.62(14) ?
B8 B9 I13 . . 122.19(12) ?
C2 C1 B4 . . 111.33(15) ?
C2 C1 B5 . . 111.33(15) ?
B4 C1 B5 . . 63.60(12) ?
C2 C1 B3 . . 61.36(13) ?
B4 C1 B3 . . 62.76(13) ?
B5 C1 B3 . . 115.51(15) ?
C2 C1 B6 . . 61.77(13) ?
B4 C1 B6 . . 115.62(15) ?
B5 C1 B6 . . 62.58(13) ?
B3 C1 B6 . . 115.35(16) ?
C14 B12 B7 . . 119.71(16) ?
C14 B12 B11 . . 117.06(15) ?
B7 B12 B11 . . 59.36(12) ?
C14 B12 B9 . . 128.33(15) ?
B7 B12 B9 . . 105.92(15) ?
B11 B12 B9 . . 105.98(14) ?
C14 B12 B10 . . 121.12(16) ?
B7 B12 B10 . . 106.88(17) ?
B11 B12 B10 . . 59.34(14) ?
B9 B12 B10 . . 59.68(14) ?
C14 B12 B8 . . 125.59(15) ?
B7 B12 B8 . . 59.34(12) ?
B11 B12 B8 . . 106.94(14) ?
B9 B12 B8 . . 59.63(11) ?
B10 B12 B8 . . 107.94(16) ?
C1 C2 B11 . . 111.54(15) ?
C1 C2 B7 . . 111.57(16) ?
B11 C2 B7 . . 63.28(13) ?
C1 C2 B3 . . 61.70(13) ?
B11 C2 B3 . . 115.67(15) ?
B7 C2 B3 . . 62.93(13) ?
C1 C2 B6 . . 61.67(13) ?
B11 C2 B6 . . 62.72(13) ?
B7 C2 B6 . . 115.38(15) ?
B3 C2 B6 . . 115.55(16) ?
C20 B10 B6 . . 118.5(2) ?
C20 B10 B5 . . 122.0(2) ?
B6 B10 B5 . . 59.63(14) ?
C20 B10 B11 . . 121.0(2) ?
B6 B10 B11 . . 59.57(15) ?
B5 B10 B11 . . 106.42(19) ?
C20 B10 B9 . . 126.1(2) ?
B6 B10 B9 . . 106.78(19) ?
B5 B10 B9 . . 59.36(14) ?
B11 B10 B9 . . 105.95(18) ?
C20 B10 B12 . . 124.2(2) ?
B6 B10 B12 . . 107.71(19) ?
B5 B10 B12 . . 107.22(19) ?
B11 B10 B12 . . 59.56(14) ?
B9 B10 B12 . . 59.41(13) ?
C2 B3 C1 . . 56.94(12) ?
C2 B3 B4 . . 104.03(15) ?
C1 B3 B4 . . 58.03(12) ?
C2 B3 B7 . . 58.15(13) ?
C1 B3 B7 . . 103.99(16) ?
B4 B3 B7 . . 107.87(15) ?
C2 B3 B8 . . 105.32(15) ?
C1 B3 B8 . . 105.28(15) ?
B4 B3 B8 . . 60.70(12) ?
B7 B3 B8 . . 60.52(12) ?
C1 B5 B6 . . 59.42(12) ?
C1 B5 B9 . . 103.94(14) ?
B6 B5 B9 . . 108.26(15) ?
C1 B5 B4 . . 58.14(12) ?
B6 B5 B4 . . 108.51(15) ?
B9 B5 B4 . . 59.75(12) ?
C1 B5 B10 . . 105.42(18) ?
B6 B5 B10 . . 60.04(15) ?
B9 B5 B10 . . 60.81(14) ?
B4 B5 B10 . . 109.05(16) ?
C1 B4 B3 . . 59.20(12) ?
C1 B4 B9 . . 104.18(15) ?
B3 B4 B9 . . 107.87(15) ?
C1 B4 B5 . . 58.26(12) ?
B3 B4 B5 . . 108.20(16) ?
B9 B4 B5 . . 59.94(12) ?
C1 B4 B8 . . 105.56(15) ?
B3 B4 B8 . . 59.90(12) ?
B9 B4 B8 . . 60.78(11) ?
B5 B4 B8 . . 109.25(15) ?
C1P B8 B3 . . 118.61(14) ?
C1P B8 B7 . . 121.79(16) ?
B3 B8 B7 . . 59.55(13) ?
C1P B8 B4 . . 121.61(15) ?
B3 B8 B4 . . 59.39(12) ?
B7 B8 B4 . . 106.10(16) ?
C1P B8 B9 . . 126.37(15) ?
B3 B8 B9 . . 106.06(14) ?
B7 B8 B9 . . 105.35(15) ?
B4 B8 B9 . . 59.00(11) ?
C1P B8 B12 . . 125.34(14) ?
B3 B8 B12 . . 106.90(14) ?
B7 B8 B12 . . 59.02(12) ?
B4 B8 B12 . . 106.53(14) ?
B9 B8 B12 . . 59.21(11) ?
C1 B6 C2 . . 56.56(12) ?
C1 B6 B5 . . 58.00(12) ?
C2 B6 B5 . . 103.54(15) ?
C1 B6 B11 . . 103.50(15) ?
C2 B6 B11 . . 57.76(12) ?
B5 B6 B11 . . 107.78(15) ?
C1 B6 B10 . . 104.56(17) ?
C2 B6 B10 . . 104.51(16) ?
B5 B6 B10 . . 60.34(15) ?
B11 B6 B10 . . 60.59(14) ?
C2 B11 B7 . . 58.47(13) ?
C2 B11 B6 . . 59.51(12) ?
B7 B11 B6 . . 108.77(16) ?
C2 B11 B10 . . 105.27(17) ?
B7 B11 B10 . . 108.80(17) ?
B6 B11 B10 . . 59.84(14) ?
C2 B11 B12 . . 105.07(14) ?
B7 B11 B12 . . 60.01(12) ?
B6 B11 B12 . . 109.17(15) ?
B10 B11 B12 . . 61.10(14) ?
C2 B7 B11 . . 58.25(13) ?
C2 B7 B3 . . 58.91(13) ?
B11 B7 B3 . . 108.19(18) ?
C2 B7 B12 . . 105.39(17) ?
B11 B7 B12 . . 60.63(12) ?
B3 B7 B12 . . 109.28(17) ?
C2 B7 B8 . . 105.44(18) ?
B11 B7 B8 . . 109.76(17) ?
B3 B7 B8 . . 59.93(13) ?
B12 B7 B8 . . 61.63(12) ?
C2P C1P C6P . . 120.0 ?
C2P C1P B8 . . 119.12(11) ?
C6P C1P B8 . . 120.88(11) ?
C1P C2P C4P . . 120.0 ?
C3P C4P C2P . . 120.0 ?
C4P C3P C5P . . 120.0 ?
C3P C5P C6P . . 120.0 ?
C5P C6P C1P . . 120.0 ?

