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

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

data_jc15
_database_code_depnum_ccdc_archive 'CCDC 1507874'
_audit_update_record             
;
2016-10-03 deposited with the CCDC.
2016-12-13 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         'C32 H44 B20'
_chemical_formula_sum            'C32 H44 B20'
_chemical_formula_weight         644.87

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.4906(3)
_cell_length_b                   12.2981(2)
_cell_length_c                   10.38440(10)
_cell_angle_alpha                90
_cell_angle_beta                 91.1570(10)
_cell_angle_gamma                90
_cell_volume                     1850.19(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    10175
_cell_measurement_theta_min      4.6990
_cell_measurement_theta_max      76.5800

_exptl_crystal_description       needles
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_F_000             672
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.605
_exptl_crystal_size_mid          0.149
_exptl_crystal_size_min          0.101
_exptl_absorpt_coefficient_mu    0.404
_shelx_estimated_absorpt_T_min   0.792
_shelx_estimated_absorpt_T_max   0.960
_exptl_absorpt_correction_T_min  0.78351
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   micro-source
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'φ scans and ω scans with κ offset'
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_detector_area_resol_mean 10.3953
_diffrn_reflns_number            25257
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_av_R_equivalents  0.0599
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         4.717
_diffrn_reflns_theta_max         76.914
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3902
_reflns_number_gt                3363
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'UCSF Chimera (Petterssen et al. 2004)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_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)+(0.0973P)²+0.6072P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3902
_refine_ls_number_parameters     235
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0627
_refine_ls_wR_factor_ref         0.1839
_refine_ls_wR_factor_gt          0.1735
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_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
C1 C 0.20759(11) 0.48316(14) 0.18020(14) 0.0363(4) Uani 1 1 d . . . . .
C2 C 0.31722(11) 0.51439(13) 0.22908(14) 0.0337(3) Uani 1 1 d . . . . .
C13 C 0.14994(13) 0.41507(16) 0.27159(15) 0.0445(4) Uani 1 1 d . . . . .
H13A H 0.1874 0.3997 0.3503 0.053 Uiso 1 1 calc R U . . .
H13B H 0.0958 0.4584 0.2975 0.053 Uiso 1 1 calc R U . . .
C14 C 0.11636(12) 0.30920(15) 0.21603(15) 0.0410(4) Uani 1 1 d . . . . .
C15 C 0.16708(14) 0.21462(17) 0.23053(19) 0.0504(5) Uani 1 1 d . . . . .
H15 H 0.2229 0.2161 0.2800 0.060 Uiso 1 1 calc R U . . .
C16 C 0.13870(15) 0.11837(17) 0.1751(2) 0.0540(5) Uani 1 1 d . . . . .
H16 H 0.1747 0.0546 0.1876 0.065 Uiso 1 1 calc R U . . .
C17 C 0.05768(15) 0.11349(17) 0.10075(18) 0.0517(5) Uani 1 1 d . . . . .
C18 C 0.00471(14) 0.20843(19) 0.08890(19) 0.0563(5) Uani 1 1 d . . . . .
H18 H -0.0516 0.2067 0.0406 0.068 Uiso 1 1 calc R U . . .
C19 C 0.03299(13) 0.30489(17) 0.14643(19) 0.0494(4) Uani 1 1 d . . . . .
H19 H -0.0044 0.3681 0.1385 0.059 Uiso 1 1 calc R U . . .
C20 C 0.03429(15) 0.00780(19) 0.04124(19) 0.0547(5) Uani 1 1 d . . . . .
H20 H 0.0714 -0.0531 0.0642 0.066 Uiso 1 1 calc R U . . .
C21 C 0.35300(11) 0.47117(14) 0.35595(15) 0.0375(4) Uani 1 1 d . . . . .
C22 C 0.34742(13) 0.53440(16) 0.46660(15) 0.0443(4) Uani 1 1 d . . . . .
H22 H 0.3205 0.6047 0.4616 0.053 Uiso 1 1 calc R U . . .
C23 C 0.38084(15) 0.4958(2) 0.58412(17) 0.0560(5) Uani 1 1 d . . . . .
H23 H 0.3767 0.5397 0.6590 0.067 Uiso 1 1 calc R U . . .
C24 C 0.41992(14) 0.3943(2) 0.5924(2) 0.0614(6) Uani 1 1 d . . . . .
H24 H 0.4420 0.3676 0.6731 0.074 Uiso 1 1 calc R U . . .
C25 C 0.42715(15) 0.3311(2) 0.4836(2) 0.0638(6) Uani 1 1 d . . . . .
H25 H 0.4549 0.2612 0.4896 0.077 Uiso 1 1 calc R U . . .
C26 C 0.39405(13) 0.36857(17) 0.3648(2) 0.0498(4) Uani 1 1 d . . . . .
H26 H 0.3994 0.3246 0.2901 0.060 Uiso 1 1 calc R U . . .
B3 B 0.29860(14) 0.42415(16) 0.10431(17) 0.0397(4) Uani 1 1 d . . . . .
H3 H 0.3150 0.3353 0.1111 0.048 Uiso 1 1 calc R U . . .
B4 B 0.20071(15) 0.47251(18) 0.01605(17) 0.0444(5) Uani 1 1 d . . . . .
H4 H 0.1527 0.4162 -0.0372 0.053 Uiso 1 1 calc R U . . .
B5 B 0.15934(14) 0.58910(18) 0.09668(18) 0.0453(5) Uani 1 1 d . . . . .
H5 H 0.0841 0.6097 0.0970 0.054 Uiso 1 1 calc R U . . .
B6 B 0.23187(13) 0.61250(15) 0.23279(17) 0.0385(4) Uani 1 1 d . . . . .
H6 H 0.2047 0.6474 0.3242 0.046 Uiso 1 1 calc R U . . .
B7 B 0.38649(14) 0.52466(16) 0.09924(17) 0.0397(4) Uani 1 1 d . . . . .
H7 H 0.4615 0.5028 0.1012 0.048 Uiso 1 1 calc R U . . .
B8 B 0.31364(15) 0.50011(18) -0.03780(17) 0.0448(5) Uani 1 1 d . . . . .
H8 H 0.3409 0.4621 -0.1274 0.054 Uiso 1 1 calc R U . . .
B9 B 0.22730(15) 0.60325(19) -0.04344(18) 0.0469(5) Uani 1 1 d . . . . .
H9 H 0.1976 0.6340 -0.1369 0.056 Uiso 1 1 calc R U . . .
B10 B 0.24561(16) 0.69097(17) 0.0921(2) 0.0460(5) Uani 1 1 d . . . . .
H10 H 0.2276 0.7795 0.0887 0.055 Uiso 1 1 calc R U . . .
B11 B 0.34438(14) 0.64268(15) 0.17868(17) 0.0393(4) Uani 1 1 d . . . . .
H11 H 0.3916 0.6992 0.2330 0.047 Uiso 1 1 calc R U . . .
B12 B 0.34189(15) 0.63596(17) 0.00771(18) 0.0436(4) Uani 1 1 d . . . . .
H12 H 0.3876 0.6882 -0.0521 0.052 Uiso 1 1 calc R U . . .


_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
C1 C13 1.527(2) . yes
C1 C2 1.702(2) . yes
C1 B5 1.707(3) . yes
C1 B4 1.711(2) . yes
C1 B3 1.711(2) . yes
C1 B6 1.716(2) . yes
C2 C21 1.503(2) . yes
C2 B7 1.702(2) . yes
C2 B11 1.711(2) . yes
C2 B3 1.723(2) . yes
C2 B6 1.729(2) . yes
C13 C14 1.501(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.382(3) . ?
C14 C19 1.396(2) . ?
C15 C16 1.376(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.393(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.401(3) . ?
C17 C20 1.476(3) . ?
C18 C19 1.386(3) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C20 1.313(4) 3 ?
C20 H20 0.9500 . ?
C21 C22 1.391(2) . ?
C21 C26 1.397(3) . ?
C22 C23 1.387(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.373(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.377(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.393(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
B3 B8 1.764(3) . ?
B3 B4 1.776(3) . ?
B3 B7 1.776(3) . ?
B3 H3 1.1200 . ?
B4 B9 1.768(3) . ?
B4 B5 1.771(3) . ?
B4 B8 1.773(3) . ?
B4 H4 1.1200 . ?
B5 B6 1.768(3) . ?
B5 B10 1.771(3) . ?
B5 B9 1.782(3) . ?
B5 H5 1.1200 . ?
B6 B10 1.765(3) . ?
B6 B11 1.774(3) . ?
B6 H6 1.1200 . ?
B7 B12 1.780(3) . ?
B7 B8 1.780(3) . ?
B7 B11 1.783(3) . ?
B7 H7 1.1200 . ?
B8 B12 1.782(3) . ?
B8 B9 1.782(3) . ?
B8 H8 1.1200 . ?
B9 B12 1.779(3) . ?
B9 B10 1.789(3) . ?
B9 H9 1.1200 . ?
B10 B11 1.777(3) . ?
B10 B12 1.795(3) . ?
B10 H10 1.1200 . ?
B11 B12 1.777(3) . ?
B11 H11 1.1200 . ?
B12 H12 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
C13 C1 C2 117.23(13) . . ?
C13 C1 B5 120.71(15) . . ?
C2 C1 B5 110.46(13) . . ?
C13 C1 B4 123.76(13) . . ?
C2 C1 B4 110.47(12) . . ?
B5 C1 B4 62.43(12) . . ?
C13 C1 B3 119.34(15) . . ?
C2 C1 B3 60.64(10) . . ?
B5 C1 B3 113.65(13) . . ?
B4 C1 B3 62.52(11) . . ?
C13 C1 B6 114.95(13) . . ?
C2 C1 B6 60.77(10) . . ?
B5 C1 B6 62.19(11) . . ?
B4 C1 B6 113.30(13) . . ?
B3 C1 B6 112.62(13) . . ?
C21 C2 C1 119.01(13) . . ?
C21 C2 B7 121.48(14) . . ?
C1 C2 B7 110.02(12) . . ?
C21 C2 B11 121.12(13) . . ?
C1 C2 B11 109.64(12) . . ?
B7 C2 B11 63.01(10) . . ?
C21 C2 B3 118.51(13) . . ?
C1 C2 B3 59.95(10) . . ?
B7 C2 B3 62.48(10) . . ?
B11 C2 B3 113.42(12) . . ?
C21 C2 B6 117.49(13) . . ?
C1 C2 B6 60.02(10) . . ?
B7 C2 B6 113.55(13) . . ?
B11 C2 B6 62.11(11) . . ?
B3 C2 B6 111.41(12) . . ?
C14 C13 C1 114.45(13) . . ?
C14 C13 H13A 108.6 . . ?
C1 C13 H13A 108.6 . . ?
C14 C13 H13B 108.6 . . ?
C1 C13 H13B 108.6 . . ?
H13A C13 H13B 107.6 . . ?
C15 C14 C19 118.48(18) . . ?
C15 C14 C13 121.36(16) . . ?
C19 C14 C13 120.15(17) . . ?
C16 C15 C14 121.65(18) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C15 C16 C17 120.7(2) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C16 C17 C18 117.81(19) . . ?
C16 C17 C20 117.0(2) . . ?
C18 C17 C20 125.19(19) . . ?
C19 C18 C17 121.23(18) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C18 C19 C14 120.05(19) . . ?
C18 C19 H19 120.0 . . ?
C14 C19 H19 120.0 . . ?
C20 C20 C17 124.5(3) 3 . ?
C20 C20 H20 117.8 3 . ?
C17 C20 H20 117.8 . . ?
C22 C21 C26 118.84(16) . . ?
C22 C21 C2 120.10(15) . . ?
C26 C21 C2 121.05(15) . . ?
C23 C22 C21 120.68(19) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C24 C23 C22 120.1(2) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C25 120.04(18) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 C26 120.6(2) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C25 C26 C21 119.7(2) . . ?
C25 C26 H26 120.1 . . ?
C21 C26 H26 120.1 . . ?
C1 B3 C2 59.40(9) . . ?
C1 B3 B8 105.67(14) . . ?
C2 B3 B8 105.54(13) . . ?
C1 B3 B4 58.72(10) . . ?
C2 B3 B4 106.48(13) . . ?
B8 B3 B4 60.11(12) . . ?
C1 B3 B7 106.15(13) . . ?
C2 B3 B7 58.17(10) . . ?
B8 B3 B7 60.38(11) . . ?
B4 B3 B7 108.50(14) . . ?
C1 B3 H3 123.3 . . ?
C2 B3 H3 123.4 . . ?
B8 B3 H3 122.7 . . ?
B4 B3 H3 121.7 . . ?
B7 B3 H3 122.0 . . ?
C1 B4 B9 105.66(13) . . ?
C1 B4 B5 58.69(10) . . ?
B9 B4 B5 60.47(12) . . ?
C1 B4 B8 105.31(13) . . ?
B9 B4 B8 60.43(12) . . ?
B5 B4 B8 108.51(14) . . ?
C1 B4 B3 58.76(10) . . ?
B9 B4 B3 107.91(14) . . ?
B5 B4 B3 107.56(13) . . ?
B8 B4 B3 59.61(11) . . ?
C1 B4 H4 124.3 . . ?
B9 B4 H4 121.8 . . ?
B5 B4 H4 121.4 . . ?
B8 B4 H4 122.0 . . ?
B3 B4 H4 122.0 . . ?
C1 B5 B6 59.15(10) . . ?
C1 B5 B4 58.88(11) . . ?
B6 B5 B4 107.96(14) . . ?
C1 B5 B10 105.74(14) . . ?
B6 B5 B10 59.84(11) . . ?
B4 B5 B10 108.32(15) . . ?
C1 B5 B9 105.19(14) . . ?
B6 B5 B9 107.91(14) . . ?
B4 B5 B9 59.68(12) . . ?
B10 B5 B9 60.47(12) . . ?
C1 B5 H5 124.1 . . ?
B6 B5 H5 121.6 . . ?
B4 B5 H5 121.6 . . ?
B10 B5 H5 121.9 . . ?
B9 B5 H5 122.3 . . ?
C1 B6 C2 59.21(10) . . ?
C1 B6 B10 105.62(13) . . ?
C2 B6 B10 105.69(13) . . ?
C1 B6 B5 58.66(11) . . ?
C2 B6 B5 106.42(13) . . ?
B10 B6 B5 60.17(11) . . ?
C1 B6 B11 106.08(13) . . ?
C2 B6 B11 58.44(10) . . ?
B10 B6 B11 60.26(11) . . ?
B5 B6 B11 108.42(13) . . ?
C1 B6 H6 123.4 . . ?
C2 B6 H6 123.4 . . ?
B10 B6 H6 122.6 . . ?
B5 B6 H6 121.8 . . ?
B11 B6 H6 121.9 . . ?
C2 B7 B3 59.35(10) . . ?
C2 B7 B12 105.45(13) . . ?
B3 B7 B12 107.34(14) . . ?
C2 B7 B8 105.73(13) . . ?
B3 B7 B8 59.46(11) . . ?
B12 B7 B8 60.05(12) . . ?
C2 B7 B11 58.74(10) . . ?
B3 B7 B11 107.48(13) . . ?
B12 B7 B11 59.82(11) . . ?
B8 B7 B11 107.75(14) . . ?
C2 B7 H7 123.8 . . ?
B3 B7 H7 121.9 . . ?
B12 B7 H7 122.4 . . ?
B8 B7 H7 122.3 . . ?
B11 B7 H7 121.9 . . ?
B3 B8 B4 60.27(11) . . ?
B3 B8 B7 60.16(11) . . ?
B4 B8 B7 108.45(12) . . ?
B3 B8 B12 107.84(13) . . ?
B4 B8 B12 107.73(15) . . ?
B7 B8 B12 59.97(11) . . ?
B3 B8 B9 107.82(14) . . ?
B4 B8 B9 59.65(12) . . ?
B7 B8 B9 108.07(14) . . ?
B12 B8 B9 59.91(12) . . ?
B3 B8 H8 121.7 . . ?
B4 B8 H8 121.7 . . ?
B7 B8 H8 121.4 . . ?
B12 B8 H8 121.9 . . ?
B9 B8 H8 121.9 . . ?
B4 B9 B12 108.05(15) . . ?
B4 B9 B8 59.92(12) . . ?
B12 B9 B8 60.04(12) . . ?
B4 B9 B5 59.86(12) . . ?
B12 B9 B5 107.82(13) . . ?
B8 B9 B5 107.63(14) . . ?
B4 B9 B10 107.66(13) . . ?
B12 B9 B10 60.40(12) . . ?
B8 B9 B10 108.09(14) . . ?
B5 B9 B10 59.46(12) . . ?
B4 B9 H9 121.8 . . ?
B12 B9 H9 121.5 . . ?
B8 B9 H9 121.8 . . ?
B5 B9 H9 122.1 . . ?
B10 B9 H9 121.8 . . ?
B6 B10 B5 59.99(11) . . ?
B6 B10 B11 60.13(11) . . ?
B5 B10 B11 108.17(14) . . ?
B6 B10 B9 107.70(14) . . ?
B5 B10 B9 60.06(12) . . ?
B11 B10 B9 107.55(15) . . ?
B6 B10 B12 107.44(14) . . ?
B5 B10 B12 107.60(15) . . ?
B11 B10 B12 59.66(11) . . ?
B9 B10 B12 59.52(12) . . ?
B6 B10 H10 121.9 . . ?
B5 B10 H10 121.6 . . ?
B11 B10 H10 121.7 . . ?
B9 B10 H10 122.0 . . ?
B12 B10 H10 122.3 . . ?
C2 B11 B6 59.44(10) . . ?
C2 B11 B10 105.97(13) . . ?
B6 B11 B10 59.62(11) . . ?
C2 B11 B12 105.23(13) . . ?
B6 B11 B12 107.85(13) . . ?
B10 B11 B12 60.68(12) . . ?
C2 B11 B7 58.26(10) . . ?
B6 B11 B7 107.54(13) . . ?
B10 B11 B7 108.53(13) . . ?
B12 B11 B7 60.01(11) . . ?
C2 B11 H11 124.1 . . ?
B6 B11 H11 121.8 . . ?
B10 B11 H11 121.7 . . ?
B12 B11 H11 122.1 . . ?
B7 B11 H11 121.8 . . ?
B11 B12 B9 107.99(14) . . ?
B11 B12 B7 60.17(10) . . ?
B9 B12 B7 108.19(14) . . ?
B11 B12 B8 107.98(13) . . ?
B9 B12 B8 60.05(12) . . ?
B7 B12 B8 59.98(11) . . ?
B11 B12 B10 59.65(11) . . ?
B9 B12 B10 60.08(12) . . ?
B7 B12 B10 107.84(13) . . ?
B8 B12 B10 107.84(14) . . ?
B11 B12 H12 121.8 . . ?
B9 B12 H12 121.6 . . ?
B7 B12 H12 121.6 . . ?
B8 B12 H12 121.8 . . ?
B10 B12 H12 121.9 . . ?

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
C13 C1 C2 C21 2.0(2) . . . . ?
B5 C1 C2 C21 145.61(14) . . . . ?
B4 C1 C2 C21 -147.22(15) . . . . ?
B3 C1 C2 C21 -108.04(16) . . . . ?
B6 C1 C2 C21 106.82(15) . . . . ?
C13 C1 C2 B7 148.89(15) . . . . ?
B5 C1 C2 B7 -67.51(16) . . . . ?
B4 C1 C2 B7 -0.34(18) . . . . ?
B3 C1 C2 B7 38.84(13) . . . . ?
B6 C1 C2 B7 -106.30(14) . . . . ?
C13 C1 C2 B11 -143.63(14) . . . . ?
B5 C1 C2 B11 -0.02(16) . . . . ?
B4 C1 C2 B11 67.15(16) . . . . ?
B3 C1 C2 B11 106.33(13) . . . . ?
B6 C1 C2 B11 -38.81(12) . . . . ?
C13 C1 C2 B3 110.05(16) . . . . ?
B5 C1 C2 B3 -106.35(14) . . . . ?
B4 C1 C2 B3 -39.18(13) . . . . ?
B6 C1 C2 B3 -145.14(13) . . . . ?
C13 C1 C2 B6 -104.81(16) . . . . ?
B5 C1 C2 B6 38.79(12) . . . . ?
B4 C1 C2 B6 105.96(15) . . . . ?
B3 C1 C2 B6 145.14(13) . . . . ?
C2 C1 C13 C14 -120.79(16) . . . . ?
B5 C1 C13 C14 99.49(19) . . . . ?
B4 C1 C13 C14 24.0(2) . . . . ?
B3 C1 C13 C14 -50.9(2) . . . . ?
B6 C1 C13 C14 170.70(14) . . . . ?
C1 C13 C14 C15 91.3(2) . . . . ?
C1 C13 C14 C19 -87.8(2) . . . . ?
C19 C14 C15 C16 2.0(3) . . . . ?
C13 C14 C15 C16 -177.10(17) . . . . ?
C14 C15 C16 C17 0.7(3) . . . . ?
C15 C16 C17 C18 -2.5(3) . . . . ?
C15 C16 C17 C20 177.90(18) . . . . ?
C16 C17 C18 C19 1.6(3) . . . . ?
C20 C17 C18 C19 -178.80(18) . . . . ?
C17 C18 C19 C14 1.0(3) . . . . ?
C15 C14 C19 C18 -2.8(3) . . . . ?
C13 C14 C19 C18 176.27(16) . . . . ?
C16 C17 C20 C20 -173.0(2) . . . 3 ?
C18 C17 C20 C20 7.4(4) . . . 3 ?
C1 C2 C21 C22 -94.54(19) . . . . ?
B7 C2 C21 C22 122.47(17) . . . . ?
B11 C2 C21 C22 47.1(2) . . . . ?
B3 C2 C21 C22 -164.03(15) . . . . ?
B6 C2 C21 C22 -25.4(2) . . . . ?
C1 C2 C21 C26 86.88(19) . . . . ?
B7 C2 C21 C26 -56.1(2) . . . . ?
B11 C2 C21 C26 -131.52(17) . . . . ?
B3 C2 C21 C26 17.4(2) . . . . ?
B6 C2 C21 C26 156.05(16) . . . . ?
C26 C21 C22 C23 -0.9(3) . . . . ?
C2 C21 C22 C23 -179.49(17) . . . . ?
C21 C22 C23 C24 0.0(3) . . . . ?
C22 C23 C24 C25 0.9(3) . . . . ?
C23 C24 C25 C26 -0.8(3) . . . . ?
C24 C25 C26 C21 -0.1(3) . . . . ?
C22 C21 C26 C25 0.9(3) . . . . ?
C2 C21 C26 C25 179.55(17) . . . . ?
C13 C1 B3 C2 -106.62(15) . . . . ?
B5 C1 B3 C2 101.04(14) . . . . ?
B4 C1 B3 C2 138.16(13) . . . . ?
B6 C1 B3 C2 32.71(12) . . . . ?
C13 C1 B3 B8 154.33(14) . . . . ?
C2 C1 B3 B8 -99.05(14) . . . . ?
B5 C1 B3 B8 1.99(18) . . . . ?
B4 C1 B3 B8 39.10(13) . . . . ?
B6 C1 B3 B8 -66.34(16) . . . . ?
C13 C1 B3 B4 115.23(16) . . . . ?
C2 C1 B3 B4 -138.16(13) . . . . ?
B5 C1 B3 B4 -37.12(14) . . . . ?
B6 C1 B3 B4 -105.45(14) . . . . ?
C13 C1 B3 B7 -142.61(14) . . . . ?
C2 C1 B3 B7 -36.00(11) . . . . ?
B5 C1 B3 B7 65.04(16) . . . . ?
B4 C1 B3 B7 102.16(14) . . . . ?
B6 C1 B3 B7 -3.29(17) . . . . ?
C21 C2 B3 C1 108.87(15) . . . . ?
B7 C2 B3 C1 -138.36(13) . . . . ?
B11 C2 B3 C1 -99.93(14) . . . . ?
B6 C2 B3 C1 -32.13(12) . . . . ?
C21 C2 B3 B8 -151.85(15) . . . . ?
C1 C2 B3 B8 99.28(15) . . . . ?
B7 C2 B3 B8 -39.08(13) . . . . ?
B11 C2 B3 B8 -0.65(18) . . . . ?
B6 C2 B3 B8 67.15(17) . . . . ?
C21 C2 B3 B4 145.35(14) . . . . ?
C1 C2 B3 B4 36.48(12) . . . . ?
B7 C2 B3 B4 -101.88(14) . . . . ?
B11 C2 B3 B4 -63.45(16) . . . . ?
B6 C2 B3 B4 4.35(17) . . . . ?
C21 C2 B3 B7 -112.77(16) . . . . ?
C1 C2 B3 B7 138.36(13) . . . . ?
B11 C2 B3 B7 38.43(14) . . . . ?
B6 C2 B3 B7 106.24(14) . . . . ?
C13 C1 B4 B9 149.79(17) . . . . ?
C2 C1 B4 B9 -63.38(18) . . . . ?
B5 C1 B4 B9 39.68(14) . . . . ?
B3 C1 B4 B9 -101.75(15) . . . . ?
B6 C1 B4 B9 2.62(19) . . . . ?
C13 C1 B4 B5 110.12(19) . . . . ?
C2 C1 B4 B5 -103.06(14) . . . . ?
B3 C1 B4 B5 -141.42(14) . . . . ?
B6 C1 B4 B5 -37.06(14) . . . . ?
C13 C1 B4 B8 -147.25(17) . . . . ?
C2 C1 B4 B8 -0.43(19) . . . . ?
B5 C1 B4 B8 102.64(16) . . . . ?
B3 C1 B4 B8 -38.79(14) . . . . ?
B6 C1 B4 B8 65.58(18) . . . . ?
C13 C1 B4 B3 -108.46(18) . . . . ?
C2 C1 B4 B3 38.36(13) . . . . ?
B5 C1 B4 B3 141.42(14) . . . . ?
B6 C1 B4 B3 104.36(15) . . . . ?
C2 B3 B4 C1 -36.79(11) . . . . ?
B8 B3 B4 C1 -135.54(14) . . . . ?
B7 B3 B4 C1 -98.04(13) . . . . ?
C1 B3 B4 B9 97.80(15) . . . . ?
C2 B3 B4 B9 61.01(16) . . . . ?
B8 B3 B4 B9 -37.74(13) . . . . ?
B7 B3 B4 B9 -0.24(18) . . . . ?
C1 B3 B4 B5 33.97(12) . . . . ?
C2 B3 B4 B5 -2.82(17) . . . . ?
B8 B3 B4 B5 -101.57(15) . . . . ?
B7 B3 B4 B5 -64.07(16) . . . . ?
C1 B3 B4 B8 135.54(14) . . . . ?
C2 B3 B4 B8 98.75(14) . . . . ?
B7 B3 B4 B8 37.50(13) . . . . ?
C13 C1 B5 B6 103.97(16) . . . . ?
C2 C1 B5 B6 -38.18(12) . . . . ?
B4 C1 B5 B6 -141.26(14) . . . . ?
B3 C1 B5 B6 -104.11(14) . . . . ?
C13 C1 B5 B4 -114.77(16) . . . . ?
C2 C1 B5 B4 103.08(13) . . . . ?
B3 C1 B5 B4 37.15(13) . . . . ?
B6 C1 B5 B4 141.26(14) . . . . ?
C13 C1 B5 B10 143.03(15) . . . . ?
C2 C1 B5 B10 0.89(17) . . . . ?
B4 C1 B5 B10 -102.19(15) . . . . ?
B3 C1 B5 B10 -65.04(17) . . . . ?
B6 C1 B5 B10 39.07(13) . . . . ?
C13 C1 B5 B9 -153.97(14) . . . . ?
C2 C1 B5 B9 63.89(16) . . . . ?
B4 C1 B5 B9 -39.20(13) . . . . ?
B3 C1 B5 B9 -2.04(18) . . . . ?
B6 C1 B5 B9 102.07(15) . . . . ?
B9 B4 B5 C1 -135.04(14) . . . . ?
B8 B4 B5 C1 -97.03(14) . . . . ?
B3 B4 B5 C1 -34.00(12) . . . . ?
C1 B4 B5 B6 34.38(12) . . . . ?
B9 B4 B5 B6 -100.66(15) . . . . ?
B8 B4 B5 B6 -62.65(17) . . . . ?
B3 B4 B5 B6 0.38(18) . . . . ?
C1 B4 B5 B10 97.70(14) . . . . ?
B9 B4 B5 B10 -37.34(13) . . . . ?
B8 B4 B5 B10 0.67(18) . . . . ?
B3 B4 B5 B10 63.70(16) . . . . ?
C1 B4 B5 B9 135.04(14) . . . . ?
B8 B4 B5 B9 38.01(13) . . . . ?
B3 B4 B5 B9 101.04(15) . . . . ?
C13 C1 B6 C2 108.54(15) . . . . ?
B5 C1 B6 C2 -138.42(13) . . . . ?
B4 C1 B6 C2 -101.27(14) . . . . ?
B3 C1 B6 C2 -32.66(12) . . . . ?
C13 C1 B6 B10 -152.24(15) . . . . ?
C2 C1 B6 B10 99.22(14) . . . . ?
B5 C1 B6 B10 -39.20(13) . . . . ?
B4 C1 B6 B10 -2.04(18) . . . . ?
B3 C1 B6 B10 66.56(16) . . . . ?
C13 C1 B6 B5 -113.04(16) . . . . ?
C2 C1 B6 B5 138.42(13) . . . . ?
B4 C1 B6 B5 37.15(14) . . . . ?
B3 C1 B6 B5 105.76(14) . . . . ?
C13 C1 B6 B11 144.86(14) . . . . ?
C2 C1 B6 B11 36.32(11) . . . . ?
B5 C1 B6 B11 -102.10(14) . . . . ?
B4 C1 B6 B11 -64.94(17) . . . . ?
B3 C1 B6 B11 3.66(17) . . . . ?
C21 C2 B6 C1 -109.33(15) . . . . ?
B7 C2 B6 C1 100.36(13) . . . . ?
B11 C2 B6 C1 138.09(12) . . . . ?
B3 C2 B6 C1 32.10(12) . . . . ?
C21 C2 B6 B10 151.57(14) . . . . ?
C1 C2 B6 B10 -99.10(13) . . . . ?
B7 C2 B6 B10 1.25(17) . . . . ?
B11 C2 B6 B10 38.99(12) . . . . ?
B3 C2 B6 B10 -67.00(16) . . . . ?
C21 C2 B6 B5 -145.55(14) . . . . ?
C1 C2 B6 B5 -36.22(12) . . . . ?
B7 C2 B6 B5 64.13(17) . . . . ?
B11 C2 B6 B5 101.87(14) . . . . ?
B3 C2 B6 B5 -4.12(17) . . . . ?
C21 C2 B6 B11 112.58(15) . . . . ?
C1 C2 B6 B11 -138.09(12) . . . . ?
B7 C2 B6 B11 -37.74(13) . . . . ?
B3 C2 B6 B11 -105.99(13) . . . . ?
B4 B5 B6 C1 -34.27(12) . . . . ?
B10 B5 B6 C1 -135.45(14) . . . . ?
B9 B5 B6 C1 -97.33(16) . . . . ?
C1 B5 B6 C2 36.47(12) . . . . ?
B4 B5 B6 C2 2.19(18) . . . . ?
B10 B5 B6 C2 -98.98(15) . . . . ?
B9 B5 B6 C2 -60.87(18) . . . . ?
C1 B5 B6 B10 135.45(15) . . . . ?
B4 B5 B6 B10 101.17(16) . . . . ?
B9 B5 B6 B10 38.11(14) . . . . ?
C1 B5 B6 B11 97.98(14) . . . . ?
B4 B5 B6 B11 63.71(17) . . . . ?
B10 B5 B6 B11 -37.46(14) . . . . ?
B9 B5 B6 B11 0.65(19) . . . . ?
C21 C2 B7 B3 108.18(16) . . . . ?
C1 C2 B7 B3 -37.75(13) . . . . ?
B11 C2 B7 B3 -140.20(14) . . . . ?
B6 C2 B7 B3 -102.82(14) . . . . ?
C21 C2 B7 B12 -150.53(15) . . . . ?
C1 C2 B7 B12 63.54(16) . . . . ?
B11 C2 B7 B12 -38.92(12) . . . . ?
B3 C2 B7 B12 101.28(14) . . . . ?
B6 C2 B7 B12 -1.54(17) . . . . ?
C21 C2 B7 B8 146.88(15) . . . . ?
C1 C2 B7 B8 0.95(17) . . . . ?
B11 C2 B7 B8 -101.51(15) . . . . ?
B3 C2 B7 B8 38.69(13) . . . . ?
B6 C2 B7 B8 -64.13(17) . . . . ?
C21 C2 B7 B11 -111.61(16) . . . . ?
C1 C2 B7 B11 102.46(13) . . . . ?
B3 C2 B7 B11 140.20(14) . . . . ?
B6 C2 B7 B11 37.38(13) . . . . ?
C1 B3 B7 C2 36.54(11) . . . . ?
B8 B3 B7 C2 135.68(15) . . . . ?
B4 B3 B7 C2 98.30(14) . . . . ?
C1 B3 B7 B12 -61.47(15) . . . . ?
C2 B3 B7 B12 -98.01(14) . . . . ?
B8 B3 B7 B12 37.67(13) . . . . ?
B4 B3 B7 B12 0.29(17) . . . . ?
C1 B3 B7 B8 -99.14(15) . . . . ?
C2 B3 B7 B8 -135.68(15) . . . . ?
B4 B3 B7 B8 -37.38(13) . . . . ?
C1 B3 B7 B11 1.54(16) . . . . ?
C2 B3 B7 B11 -35.00(11) . . . . ?
B8 B3 B7 B11 100.68(15) . . . . ?
B4 B3 B7 B11 63.30(15) . . . . ?
C1 B3 B8 B4 -38.44(12) . . . . ?
C2 B3 B8 B4 -100.36(14) . . . . ?
B7 B3 B8 B4 -138.39(15) . . . . ?
C1 B3 B8 B7 99.95(14) . . . . ?
C2 B3 B8 B7 38.03(13) . . . . ?
B4 B3 B8 B7 138.39(15) . . . . ?
C1 B3 B8 B12 62.20(17) . . . . ?
C2 B3 B8 B12 0.28(19) . . . . ?
B4 B3 B8 B12 100.64(16) . . . . ?
B7 B3 B8 B12 -37.76(14) . . . . ?
C1 B3 B8 B9 -1.07(17) . . . . ?
C2 B3 B8 B9 -62.99(17) . . . . ?
B4 B3 B8 B9 37.37(13) . . . . ?
B7 B3 B8 B9 -101.02(15) . . . . ?
C1 B4 B8 B3 38.38(13) . . . . ?
B9 B4 B8 B3 137.96(14) . . . . ?
B5 B4 B8 B3 99.93(14) . . . . ?
C1 B4 B8 B7 1.0(2) . . . . ?
B9 B4 B8 B7 100.58(16) . . . . ?
B5 B4 B8 B7 62.54(18) . . . . ?
B3 B4 B8 B7 -37.38(14) . . . . ?
C1 B4 B8 B12 -62.44(17) . . . . ?
B9 B4 B8 B12 37.14(13) . . . . ?
B5 B4 B8 B12 -0.90(18) . . . . ?
B3 B4 B8 B12 -100.82(14) . . . . ?
C1 B4 B8 B9 -99.57(15) . . . . ?
B5 B4 B8 B9 -38.03(13) . . . . ?
B3 B4 B8 B9 -137.96(14) . . . . ?
C2 B7 B8 B3 -38.64(13) . . . . ?
B12 B7 B8 B3 -137.68(15) . . . . ?
B11 B7 B8 B3 -100.22(14) . . . . ?
C2 B7 B8 B4 -1.20(19) . . . . ?
B3 B7 B8 B4 37.44(14) . . . . ?
B12 B7 B8 B4 -100.25(17) . . . . ?
B11 B7 B8 B4 -62.78(18) . . . . ?
C2 B7 B8 B12 99.05(14) . . . . ?
B3 B7 B8 B12 137.68(15) . . . . ?
B11 B7 B8 B12 37.47(13) . . . . ?
C2 B7 B8 B9 61.96(16) . . . . ?
B3 B7 B8 B9 100.60(15) . . . . ?
B12 B7 B8 B9 -37.09(13) . . . . ?
B11 B7 B8 B9 0.38(17) . . . . ?
C1 B4 B9 B12 61.72(18) . . . . ?
B5 B4 B9 B12 100.54(15) . . . . ?
B8 B4 B9 B12 -37.28(13) . . . . ?
B3 B4 B9 B12 0.10(19) . . . . ?
C1 B4 B9 B8 98.99(15) . . . . ?
B5 B4 B9 B8 137.82(14) . . . . ?
B3 B4 B9 B8 37.38(13) . . . . ?
C1 B4 B9 B5 -38.83(13) . . . . ?
B8 B4 B9 B5 -137.82(14) . . . . ?
B3 B4 B9 B5 -100.44(14) . . . . ?
C1 B4 B9 B10 -2.1(2) . . . . ?
B5 B4 B9 B10 36.74(14) . . . . ?
B8 B4 B9 B10 -101.08(15) . . . . ?
B3 B4 B9 B10 -63.70(18) . . . . ?
B3 B8 B9 B4 -37.65(12) . . . . ?
B7 B8 B9 B4 -101.23(14) . . . . ?
B12 B8 B9 B4 -138.35(13) . . . . ?
B3 B8 B9 B12 100.70(14) . . . . ?
B4 B8 B9 B12 138.35(13) . . . . ?
B7 B8 B9 B12 37.12(12) . . . . ?
B3 B8 B9 B5 -0.11(18) . . . . ?
B4 B8 B9 B5 37.54(13) . . . . ?
B7 B8 B9 B5 -63.69(17) . . . . ?
B12 B8 B9 B5 -100.81(15) . . . . ?
B3 B8 B9 B10 62.69(18) . . . . ?
B4 B8 B9 B10 100.34(15) . . . . ?
B7 B8 B9 B10 -0.89(18) . . . . ?
B12 B8 B9 B10 -38.00(13) . . . . ?
C1 B5 B9 B4 38.81(13) . . . . ?
B6 B5 B9 B4 100.74(15) . . . . ?
B10 B5 B9 B4 138.57(15) . . . . ?
C1 B5 B9 B12 -62.12(18) . . . . ?
B6 B5 B9 B12 -0.2(2) . . . . ?
B4 B5 B9 B12 -100.94(16) . . . . ?
B10 B5 B9 B12 37.63(14) . . . . ?
C1 B5 B9 B8 1.25(18) . . . . ?
B6 B5 B9 B8 63.17(18) . . . . ?
B4 B5 B9 B8 -37.57(13) . . . . ?
B10 B5 B9 B8 101.00(15) . . . . ?
C1 B5 B9 B10 -99.75(15) . . . . ?
B6 B5 B9 B10 -37.83(14) . . . . ?
B4 B5 B9 B10 -138.57(15) . . . . ?
C1 B6 B10 B5 38.48(13) . . . . ?
C2 B6 B10 B5 100.21(14) . . . . ?
B11 B6 B10 B5 138.35(15) . . . . ?
C1 B6 B10 B11 -99.87(14) . . . . ?
C2 B6 B10 B11 -38.13(12) . . . . ?
B5 B6 B10 B11 -138.35(15) . . . . ?
C1 B6 B10 B9 0.60(18) . . . . ?
C2 B6 B10 B9 62.34(17) . . . . ?
B5 B6 B10 B9 -37.88(14) . . . . ?
B11 B6 B10 B9 100.47(16) . . . . ?
C1 B6 B10 B12 -62.15(16) . . . . ?
C2 B6 B10 B12 -0.42(17) . . . . ?
B5 B6 B10 B12 -100.63(16) . . . . ?
B11 B6 B10 B12 37.72(13) . . . . ?
C1 B5 B10 B6 -38.74(12) . . . . ?
B4 B5 B10 B6 -100.56(15) . . . . ?
B9 B5 B10 B6 -137.55(15) . . . . ?
C1 B5 B10 B11 -1.40(19) . . . . ?
B6 B5 B10 B11 37.34(13) . . . . ?
B4 B5 B10 B11 -63.22(17) . . . . ?
B9 B5 B10 B11 -100.21(16) . . . . ?
C1 B5 B10 B9 98.81(15) . . . . ?
B6 B5 B10 B9 137.55(15) . . . . ?
B4 B5 B10 B9 36.99(13) . . . . ?
C1 B5 B10 B12 61.63(16) . . . . ?
B6 B5 B10 B12 100.37(14) . . . . ?
B4 B5 B10 B12 -0.19(17) . . . . ?
B9 B5 B10 B12 -37.18(13) . . . . ?
B4 B9 B10 B6 0.9(2) . . . . ?
B12 B9 B10 B6 -100.21(15) . . . . ?
B8 B9 B10 B6 -62.37(18) . . . . ?
B5 B9 B10 B6 37.84(14) . . . . ?
B4 B9 B10 B5 -36.91(14) . . . . ?
B12 B9 B10 B5 -138.05(15) . . . . ?
B8 B9 B10 B5 -100.21(15) . . . . ?
B4 B9 B10 B11 64.35(19) . . . . ?
B12 B9 B10 B11 -36.79(13) . . . . ?
B8 B9 B10 B11 1.05(19) . . . . ?
B5 B9 B10 B11 101.26(15) . . . . ?
B4 B9 B10 B12 101.14(16) . . . . ?
B8 B9 B10 B12 37.84(13) . . . . ?
B5 B9 B10 B12 138.05(15) . . . . ?
C21 C2 B11 B6 -106.88(16) . . . . ?
C1 C2 B11 B6 37.90(11) . . . . ?
B7 C2 B11 B6 140.97(13) . . . . ?
B3 C2 B11 B6 102.76(14) . . . . ?
C21 C2 B11 B10 -145.64(15) . . . . ?
C1 C2 B11 B10 -0.85(16) . . . . ?
B7 C2 B11 B10 102.22(14) . . . . ?
B3 C2 B11 B10 64.01(17) . . . . ?
B6 C2 B11 B10 -38.75(12) . . . . ?
C21 C2 B11 B12 151.10(15) . . . . ?
C1 C2 B11 B12 -64.11(15) . . . . ?
B7 C2 B11 B12 38.96(13) . . . . ?
B3 C2 B11 B12 0.75(18) . . . . ?
B6 C2 B11 B12 -102.01(14) . . . . ?
C21 C2 B11 B7 112.14(16) . . . . ?
C1 C2 B11 B7 -103.07(13) . . . . ?
B3 C2 B11 B7 -38.21(13) . . . . ?
B6 C2 B11 B7 -140.97(13) . . . . ?
C1 B6 B11 C2 -36.67(11) . . . . ?
B10 B6 B11 C2 -135.76(13) . . . . ?
B5 B6 B11 C2 -98.34(14) . . . . ?
C1 B6 B11 B10 99.10(14) . . . . ?
C2 B6 B11 B10 135.76(13) . . . . ?
B5 B6 B11 B10 37.42(14) . . . . ?
C1 B6 B11 B12 60.82(16) . . . . ?
C2 B6 B11 B12 97.49(14) . . . . ?
B10 B6 B11 B12 -38.27(13) . . . . ?
B5 B6 B11 B12 -0.85(19) . . . . ?
C1 B6 B11 B7 -2.50(16) . . . . ?
C2 B6 B11 B7 34.17(11) . . . . ?
B10 B6 B11 B7 -101.60(14) . . . . ?
B5 B6 B11 B7 -64.17(17) . . . . ?
B6 B10 B11 C2 38.67(12) . . . . ?
B5 B10 B11 C2 1.39(18) . . . . ?
B9 B10 B11 C2 -62.05(17) . . . . ?
B12 B10 B11 C2 -98.78(14) . . . . ?
B5 B10 B11 B6 -37.28(13) . . . . ?
B9 B10 B11 B6 -100.72(15) . . . . ?
B12 B10 B11 B6 -137.45(14) . . . . ?
B6 B10 B11 B12 137.45(14) . . . . ?
B5 B10 B11 B12 100.17(16) . . . . ?
B9 B10 B11 B12 36.73(13) . . . . ?
B6 B10 B11 B7 99.90(14) . . . . ?
B5 B10 B11 B7 62.62(18) . . . . ?
B9 B10 B11 B7 -0.82(18) . . . . ?
B12 B10 B11 B7 -37.55(13) . . . . ?
B3 B7 B11 C2 35.26(11) . . . . ?
B12 B7 B11 C2 135.53(14) . . . . ?
B8 B7 B11 C2 97.97(13) . . . . ?
C2 B7 B11 B6 -34.66(12) . . . . ?
B3 B7 B11 B6 0.60(17) . . . . ?
B12 B7 B11 B6 100.87(14) . . . . ?
B8 B7 B11 B6 63.31(15) . . . . ?
C2 B7 B11 B10 -97.69(14) . . . . ?
B3 B7 B11 B10 -62.43(16) . . . . ?
B12 B7 B11 B10 37.84(13) . . . . ?
B8 B7 B11 B10 0.28(17) . . . . ?
C2 B7 B11 B12 -135.53(14) . . . . ?
B3 B7 B11 B12 -100.27(15) . . . . ?
B8 B7 B11 B12 -37.57(13) . . . . ?
C2 B11 B12 B9 62.95(18) . . . . ?
B6 B11 B12 B9 0.72(19) . . . . ?
B10 B11 B12 B9 -37.08(14) . . . . ?
B7 B11 B12 B9 101.08(16) . . . . ?
C2 B11 B12 B7 -38.13(12) . . . . ?
B6 B11 B12 B7 -100.36(14) . . . . ?
B10 B11 B12 B7 -138.15(14) . . . . ?
C2 B11 B12 B8 -0.53(18) . . . . ?
B6 B11 B12 B8 -62.77(18) . . . . ?
B10 B11 B12 B8 -100.56(16) . . . . ?
B7 B11 B12 B8 37.59(14) . . . . ?
C2 B11 B12 B10 100.03(14) . . . . ?
B6 B11 B12 B10 37.79(13) . . . . ?
B7 B11 B12 B10 138.15(14) . . . . ?
B4 B9 B12 B11 -63.58(19) . . . . ?
B8 B9 B12 B11 -100.80(15) . . . . ?
B5 B9 B12 B11 -0.3(2) . . . . ?
B10 B9 B12 B11 36.89(14) . . . . ?
B4 B9 B12 B7 0.08(19) . . . . ?
B8 B9 B12 B7 -37.15(13) . . . . ?
B5 B9 B12 B7 63.33(19) . . . . ?
B10 B9 B12 B7 100.54(14) . . . . ?
B4 B9 B12 B8 37.22(13) . . . . ?
B5 B9 B12 B8 100.48(15) . . . . ?
B10 B9 B12 B8 137.69(14) . . . . ?
B4 B9 B12 B10 -100.47(15) . . . . ?
B8 B9 B12 B10 -137.69(14) . . . . ?
B5 B9 B12 B10 -37.21(14) . . . . ?
C2 B7 B12 B11 38.41(12) . . . . ?
B3 B7 B12 B11 100.51(14) . . . . ?
B8 B7 B12 B11 137.92(14) . . . . ?
C2 B7 B12 B9 -62.33(17) . . . . ?
B3 B7 B12 B9 -0.22(18) . . . . ?
B8 B7 B12 B9 37.18(13) . . . . ?
B11 B7 B12 B9 -100.74(16) . . . . ?
C2 B7 B12 B8 -99.51(14) . . . . ?
B3 B7 B12 B8 -37.41(12) . . . . ?
B11 B7 B12 B8 -137.92(14) . . . . ?
C2 B7 B12 B10 1.19(17) . . . . ?
B3 B7 B12 B10 63.30(16) . . . . ?
B8 B7 B12 B10 100.70(15) . . . . ?
B11 B7 B12 B10 -37.22(13) . . . . ?
B3 B8 B12 B11 0.2(2) . . . . ?
B4 B8 B12 B11 63.80(18) . . . . ?
B7 B8 B12 B11 -37.68(13) . . . . ?
B9 B8 B12 B11 100.82(15) . . . . ?
B3 B8 B12 B9 -100.66(16) . . . . ?
B4 B8 B12 B9 -37.02(13) . . . . ?
B7 B8 B12 B9 -138.50(14) . . . . ?
B3 B8 B12 B7 37.84(14) . . . . ?
B4 B8 B12 B7 101.48(14) . . . . ?
B9 B8 B12 B7 138.50(14) . . . . ?
B3 B8 B12 B10 -62.87(18) . . . . ?
B4 B8 B12 B10 0.77(18) . . . . ?
B7 B8 B12 B10 -100.71(14) . . . . ?
B9 B8 B12 B10 37.79(13) . . . . ?
B6 B10 B12 B11 -37.92(13) . . . . ?
B5 B10 B12 B11 -101.16(14) . . . . ?
B9 B10 B12 B11 -138.58(14) . . . . ?
B6 B10 B12 B9 100.65(15) . . . . ?
B5 B10 B12 B9 37.42(13) . . . . ?
B11 B10 B12 B9 138.58(14) . . . . ?
B6 B10 B12 B7 -0.48(18) . . . . ?
B5 B10 B12 B7 -63.71(16) . . . . ?
B11 B10 B12 B7 37.45(13) . . . . ?
B9 B10 B12 B7 -101.13(15) . . . . ?
B6 B10 B12 B8 62.87(17) . . . . ?
B5 B10 B12 B8 -0.36(18) . . . . ?
B11 B10 B12 B8 100.79(15) . . . . ?
B9 B10 B12 B8 -37.78(13) . . . . ?

_refine_diff_density_max         0.863
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.048

# start Validation Reply Form
_vrf_PUBL097_GLOBAL              
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       0.86 eA-3 
RESPONSE: This is due to the slight disorder of the stilbene group. 
;
_vrf_PUBL230_GLOBAL              
;
PROBLEM: Hirshfeld Test Diff for C17-C20 and C24-C25
RESPONSE: This are also due to the slight disorder of the stilbene group. 
;
_vrf_PUBL01_GLOBAL               
;
PROBLEM: The maximum difference density
RESPONSE: This is linked to the comments above
;

# end Validation Reply Form


####################################################################### 
# 
# 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_s611
_database_code_depnum_ccdc_archive 'CCDC 1507869'
_audit_update_record             
;
2016-10-03 deposited with the CCDC.
2016-12-13 downloaded from the CCDC.
;

_audit_creation_date             2013-02-19T15:16:20-00:00
_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         'C15 H21 B10 I'
_chemical_formula_sum            'C15 H21 B10 I'
_chemical_formula_weight         436.32
_chemical_compound_source        'synthesis as described'

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

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_Int_Tables_number      61
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.0897(2)
_cell_length_b                   21.1818(5)
_cell_length_c                   22.1298(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3792.04(15)
_cell_formula_units_Z            8
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    4656
_cell_measurement_theta_min      0.407
_cell_measurement_theta_max      28.283
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.16
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1712
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    1.684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008)'
_exptl_absorpt_correction_T_min  0.6436
_exptl_absorpt_correction_T_max  0.7457

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

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_number            22868
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.85
_diffrn_reflns_theta_max         26
_diffrn_reflns_theta_full        26
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_reflns_number_total             3704
_reflns_number_gt                3220
_reflns_threshold_expression     >2σ(I)

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

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_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)+(0.0140P)²+4.7268P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3704
_refine_ls_number_parameters     235
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0226
_refine_ls_wR_factor_ref         0.0516
_refine_ls_wR_factor_gt          0.0491
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.549
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.066

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.054232(17) 0.018161(7) 0.712548(6) 0.02264(6) Uani 1 1 d . . .
C1 C -0.3651(3) 0.14927(10) 0.45134(9) 0.0176(5) Uani 1 1 d . . .
C2 C -0.3729(3) 0.17411(10) 0.37787(9) 0.0160(4) Uani 1 1 d . . .
C13 C -0.2242(3) 0.17700(11) 0.48884(10) 0.0205(5) Uani 1 1 d . . .
H13A H -0.1295 0.1855 0.4617 0.025 Uiso 1 1 calc R . .
H13B H -0.2609 0.218 0.5057 0.025 Uiso 1 1 calc R . .
C14 C -0.1646(3) 0.13575(10) 0.54043(9) 0.0176(4) Uani 1 1 d . . .
C15 C -0.2367(3) 0.14028(11) 0.59696(10) 0.0245(5) Uani 1 1 d . . .
H15 H -0.3288 0.1675 0.6026 0.029 Uiso 1 1 calc R . .
C16 C -0.1771(3) 0.10590(11) 0.64536(10) 0.0251(5) Uani 1 1 d . . .
H16 H -0.2283 0.1093 0.6839 0.03 Uiso 1 1 calc R . .
C17 C -0.0423(3) 0.06651(10) 0.63736(10) 0.0185(5) Uani 1 1 d . . .
C18 C 0.0320(3) 0.06088(11) 0.58114(10) 0.0216(5) Uani 1 1 d . . .
H18 H 0.1245 0.0338 0.5757 0.026 Uiso 1 1 calc R . .
C19 C -0.0307(3) 0.09538(11) 0.53284(10) 0.0219(5) Uani 1 1 d . . .
H19 H 0.0187 0.0913 0.4941 0.026 Uiso 1 1 calc R . .
C20 C -0.2461(3) 0.21903(10) 0.35298(9) 0.0167(4) Uani 1 1 d . . .
C21 C -0.1038(3) 0.19608(11) 0.32497(10) 0.0209(5) Uani 1 1 d . . .
H21 H -0.0816 0.152 0.3249 0.025 Uiso 1 1 calc R . .
C22 C 0.0056(3) 0.23743(12) 0.29718(10) 0.0234(5) Uani 1 1 d . . .
H22 H 0.1032 0.2216 0.2787 0.028 Uiso 1 1 calc R . .
C23 C -0.0268(3) 0.30150(12) 0.29624(10) 0.0247(5) Uani 1 1 d . . .
H23 H 0.0468 0.3295 0.2762 0.03 Uiso 1 1 calc R . .
C24 C -0.1667(3) 0.32485(11) 0.32451(10) 0.0257(5) Uani 1 1 d . . .
H24 H -0.1876 0.369 0.3247 0.031 Uiso 1 1 calc R . .
C25 C -0.2765(3) 0.28399(11) 0.35262(10) 0.0223(5) Uani 1 1 d . . .
H25 H -0.3726 0.3002 0.3717 0.027 Uiso 1 1 calc R . .
B3 B -0.3135(3) 0.09756(12) 0.39475(11) 0.0189(5) Uani 1 1 d . . .
H3 H -0.1852 0.0792 0.3876 0.023 Uiso 1 1 calc R . .
B4 B -0.4354(3) 0.07361(12) 0.45728(12) 0.0208(5) Uani 1 1 d . . .
H4 H -0.3889 0.0386 0.4911 0.025 Uiso 1 1 calc R . .
B5 B -0.5597(3) 0.13897(13) 0.47923(12) 0.0216(5) Uani 1 1 d . . .
H5 H -0.5952 0.1473 0.5275 0.026 Uiso 1 1 calc R . .
B6 B -0.5143(3) 0.20201(13) 0.42943(11) 0.0195(5) Uani 1 1 d . . .
H6 H -0.5173 0.2523 0.445 0.023 Uiso 1 1 calc R . .
B7 B -0.4479(3) 0.11483(13) 0.33329(12) 0.0219(5) Uani 1 1 d . . .
H7 H -0.4095 0.1071 0.2852 0.026 Uiso 1 1 calc R . .
B8 B -0.4923(3) 0.05097(14) 0.38285(12) 0.0245(6) Uani 1 1 d . . .
H8 H -0.484 0.0007 0.3674 0.029 Uiso 1 1 calc R . .
B9 B -0.6462(3) 0.07674(13) 0.43511(12) 0.0238(6) Uani 1 1 d . . .
H9 H -0.7404 0.0435 0.4542 0.029 Uiso 1 1 calc R . .
B10 B -0.6950(3) 0.15693(13) 0.41801(12) 0.0239(6) Uani 1 1 d . . .
H10 H -0.8213 0.177 0.4258 0.029 Uiso 1 1 calc R . .
B11 B -0.5740(3) 0.18021(13) 0.35527(12) 0.0214(5) Uani 1 1 d . . .
H11 H -0.6193 0.2158 0.3217 0.026 Uiso 1 1 calc R . .
B12 B -0.6549(3) 0.10215(13) 0.35856(12) 0.0258(6) Uani 1 1 d . . .
H12 H -0.7545 0.0857 0.3272 0.031 Uiso 1 1 calc R . .



#----------------------------------------------------------------------------#
#                   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
C1 C13 1.527(3) . yes
C1 B5 1.705(3) . yes
C1 B4 1.705(3) . yes
C1 C2 1.710(3) . yes
C1 B6 1.715(3) . yes
C1 B3 1.715(3) . yes
C2 C20 1.504(3) . yes
C2 B11 1.706(3) . yes
C2 B7 1.708(3) . yes
C2 B6 1.720(3) . yes
C2 B3 1.732(3) . yes
C13 C14 1.516(3) . yes
C13 H13A 0.99 . ?
C13 H13B 0.99 . ?
C14 C15 1.384(3) . ?
C14 C19 1.390(3) . ?
C15 C16 1.382(3) . ?
C15 H15 0.95 . ?
C16 C17 1.385(3) . ?
C16 H16 0.95 . ?
C17 C18 1.387(3) . ?
C17 I1 2.104(2) . ?
C18 C19 1.391(3) . ?
C18 H18 0.95 . ?
C19 H19 0.95 . ?
C20 C21 1.395(3) . ?
C20 C25 1.398(3) . ?
C21 C22 1.388(3) . ?
C21 H21 0.95 . ?
C22 C23 1.383(4) . ?
C22 H22 0.95 . ?
C23 C24 1.384(3) . ?
C23 H23 0.95 . ?
C24 C25 1.387(3) . ?
C24 H24 0.95 . ?
C25 H25 0.95 . ?
B3 B8 1.770(4) . ?
B3 B4 1.773(3) . ?
B3 B7 1.779(4) . ?
B3 H3 1.12 . ?
B4 B9 1.776(4) . ?
B4 B8 1.776(4) . ?
B4 B5 1.779(4) . ?
B4 H4 1.12 . ?
B5 B6 1.770(4) . ?
B5 B10 1.783(4) . ?
B5 B9 1.783(4) . ?
B5 H5 1.12 . ?
B6 B10 1.764(4) . ?
B6 B11 1.772(4) . ?
B6 H6 1.12 . ?
B7 B8 1.778(4) . ?
B7 B12 1.785(4) . ?
B7 B11 1.787(4) . ?
B7 H7 1.12 . ?
B8 B9 1.785(4) . ?
B8 B12 1.787(4) . ?
B8 H8 1.12 . ?
B9 B12 1.779(4) . ?
B9 B10 1.785(4) . ?
B9 H9 1.12 . ?
B10 B11 1.769(4) . ?
B10 B12 1.784(4) . ?
B10 H10 1.12 . ?
B11 B12 1.780(4) . ?
B11 H11 1.12 . ?
B12 H12 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
C13 C1 B5 122.80(18) . . ?
C13 C1 B4 124.64(18) . . ?
B5 C1 B4 62.87(15) . . ?
C13 C1 C2 115.22(17) . . ?
B5 C1 C2 110.43(16) . . ?
B4 C1 C2 110.48(16) . . ?
C13 C1 B6 115.36(18) . . ?
B5 C1 B6 62.34(14) . . ?
B4 C1 B6 113.53(17) . . ?
C2 C1 B6 60.29(13) . . ?
C13 C1 B3 117.45(17) . . ?
B5 C1 B3 114.01(17) . . ?
B4 C1 B3 62.43(14) . . ?
C2 C1 B3 60.74(13) . . ?
B6 C1 B3 112.37(17) . . ?
C20 C2 B11 119.66(17) . . ?
C20 C2 B7 119.73(17) . . ?
B11 C2 B7 63.12(15) . . ?
C20 C2 C1 121.17(16) . . ?
B11 C2 C1 109.72(16) . . ?
B7 C2 C1 109.64(16) . . ?
C20 C2 B6 118.62(18) . . ?
B11 C2 B6 62.28(14) . . ?
B7 C2 B6 113.55(17) . . ?
C1 C2 B6 59.98(13) . . ?
C20 C2 B3 118.83(17) . . ?
B11 C2 B3 113.49(17) . . ?
B7 C2 B3 62.29(14) . . ?
C1 C2 B3 59.77(13) . . ?
B6 C2 B3 111.28(16) . . ?
C14 C13 C1 115.11(18) . . ?
C14 C13 H13A 108.5 . . ?
C1 C13 H13A 108.5 . . ?
C14 C13 H13B 108.5 . . ?
C1 C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
C15 C14 C19 118.7(2) . . ?
C15 C14 C13 120.5(2) . . ?
C19 C14 C13 120.73(19) . . ?
C16 C15 C14 121.1(2) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C15 C16 C17 119.5(2) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C16 C17 C18 120.5(2) . . ?
C16 C17 I1 118.97(16) . . ?
C18 C17 I1 120.46(16) . . ?
C17 C18 C19 119.1(2) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 H18 120.5 . . ?
C14 C19 C18 121.0(2) . . ?
C14 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C21 C20 C25 119.0(2) . . ?
C21 C20 C2 120.35(19) . . ?
C25 C20 C2 120.35(19) . . ?
C22 C21 C20 120.2(2) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C23 C22 C21 120.3(2) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C24 119.9(2) . . ?
C22 C23 H23 120 . . ?
C24 C23 H23 120 . . ?
C23 C24 C25 120.2(2) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C24 C25 C20 120.3(2) . . ?
C24 C25 H25 119.9 . . ?
C20 C25 H25 119.9 . . ?
C1 B3 C2 59.49(13) . . ?
C1 B3 B8 105.44(17) . . ?
C2 B3 B8 105.27(17) . . ?
C1 B3 B4 58.52(13) . . ?
C2 B3 B4 106.39(17) . . ?
B8 B3 B4 60.17(14) . . ?
C1 B3 B7 106.17(17) . . ?
C2 B3 B7 58.20(13) . . ?
B8 B3 B7 60.12(15) . . ?
B4 B3 B7 108.41(18) . . ?
C1 B3 H3 123.4 . . ?
C2 B3 H3 123.5 . . ?
B8 B3 H3 122.9 . . ?
B4 B3 H3 121.8 . . ?
B7 B3 H3 122 . . ?
C1 B4 B3 59.05(13) . . ?
C1 B4 B9 105.31(18) . . ?
B3 B4 B9 107.91(18) . . ?
C1 B4 B8 105.59(18) . . ?
B3 B4 B8 59.84(14) . . ?
B9 B4 B8 60.33(15) . . ?
C1 B4 B5 58.56(14) . . ?
B3 B4 B5 107.75(18) . . ?
B9 B4 B5 60.23(15) . . ?
B8 B4 B5 108.47(18) . . ?
C1 B4 H4 124.2 . . ?
B3 B4 H4 121.7 . . ?
B9 B4 H4 122.1 . . ?
B8 B4 H4 121.9 . . ?
B5 B4 H4 121.5 . . ?
C1 B5 B6 59.10(13) . . ?
C1 B5 B4 58.57(13) . . ?
B6 B5 B4 107.44(17) . . ?
C1 B5 B10 105.34(17) . . ?
B6 B5 B10 59.55(14) . . ?
B4 B5 B10 107.80(19) . . ?
C1 B5 B9 104.99(18) . . ?
B6 B5 B9 107.35(18) . . ?
B4 B5 B9 59.80(15) . . ?
B10 B5 B9 60.06(15) . . ?
C1 B5 H5 124.2 . . ?
B6 B5 H5 121.9 . . ?
B4 B5 H5 121.8 . . ?
B10 B5 H5 122.3 . . ?
B9 B5 H5 122.5 . . ?
C1 B6 C2 59.72(12) . . ?
C1 B6 B10 105.73(18) . . ?
C2 B6 B10 105.65(18) . . ?
C1 B6 B5 58.57(13) . . ?
C2 B6 B5 106.97(18) . . ?
B10 B6 B5 60.58(14) . . ?
C1 B6 B11 106.50(18) . . ?
C2 B6 B11 58.48(13) . . ?
B10 B6 B11 60.03(14) . . ?
B5 B6 B11 108.88(19) . . ?
C1 B6 H6 123.2 . . ?
C2 B6 H6 123.1 . . ?
B10 B6 H6 122.7 . . ?
B5 B6 H6 121.4 . . ?
B11 B6 H6 121.8 . . ?
C2 B7 B8 105.94(18) . . ?
C2 B7 B3 59.51(13) . . ?
B8 B7 B3 59.68(14) . . ?
C2 B7 B12 105.23(18) . . ?
B8 B7 B12 60.22(15) . . ?
B3 B7 B12 107.61(18) . . ?
C2 B7 B11 58.38(13) . . ?
B8 B7 B11 107.86(18) . . ?
B3 B7 B11 107.44(18) . . ?
B12 B7 B11 59.76(15) . . ?
C2 B7 H7 123.9 . . ?
B8 B7 H7 122 . . ?
B3 B7 H7 121.7 . . ?
B12 B7 H7 122.4 . . ?
B11 B7 H7 122 . . ?
B3 B8 B4 59.99(14) . . ?
B3 B8 B7 60.19(14) . . ?
B4 B8 B7 108.32(19) . . ?
B3 B8 B9 107.63(18) . . ?
B4 B8 B9 59.83(15) . . ?
B7 B8 B9 107.92(19) . . ?
B3 B8 B12 107.92(19) . . ?
B4 B8 B12 107.81(19) . . ?
B7 B8 B12 60.09(15) . . ?
B9 B8 B12 59.74(15) . . ?
B3 B8 H8 121.8 . . ?
B4 B8 H8 121.7 . . ?
B7 B8 H8 121.5 . . ?
B9 B8 H8 122 . . ?
B12 B8 H8 121.9 . . ?
B4 B9 B12 108.20(18) . . ?
B4 B9 B5 59.97(14) . . ?
B12 B9 B5 108.25(19) . . ?
B4 B9 B10 107.85(18) . . ?
B12 B9 B10 60.08(15) . . ?
B5 B9 B10 59.96(15) . . ?
B4 B9 B8 59.84(14) . . ?
B12 B9 B8 60.21(15) . . ?
B5 B9 B8 107.89(18) . . ?
B10 B9 B8 107.94(19) . . ?
B4 B9 H9 121.8 . . ?
B12 B9 H9 121.4 . . ?
B5 B9 H9 121.7 . . ?
B10 B9 H9 121.8 . . ?
B8 B9 H9 121.8 . . ?
B6 B10 B11 60.19(14) . . ?
B6 B10 B5 59.87(14) . . ?
B11 B10 B5 108.43(17) . . ?
B6 B10 B12 107.87(18) . . ?
B11 B10 B12 60.12(15) . . ?
B5 B10 B12 108.06(19) . . ?
B6 B10 B9 107.54(18) . . ?
B11 B10 B9 108.02(19) . . ?
B5 B10 B9 59.99(15) . . ?
B12 B10 B9 59.80(15) . . ?
B6 B10 H10 121.9 . . ?
B11 B10 H10 121.4 . . ?
B5 B10 H10 121.6 . . ?
B12 B10 H10 121.8 . . ?
B9 B10 H10 122 . . ?
C2 B11 B10 106.04(17) . . ?
C2 B11 B6 59.24(13) . . ?
B10 B11 B6 59.78(14) . . ?
C2 B11 B12 105.55(18) . . ?
B10 B11 B12 60.35(15) . . ?
B6 B11 B12 107.73(18) . . ?
C2 B11 B7 58.49(13) . . ?
B10 B11 B7 108.26(19) . . ?
B6 B11 B7 107.37(17) . . ?
B12 B11 B7 60.06(15) . . ?
C2 B11 H11 123.9 . . ?
B10 B11 H11 121.8 . . ?
B6 B11 H11 121.9 . . ?
B12 B11 H11 122.1 . . ?
B7 B11 H11 121.8 . . ?
B9 B12 B11 107.79(19) . . ?
B9 B12 B10 60.12(15) . . ?
B11 B12 B10 59.52(15) . . ?
B9 B12 B7 107.86(18) . . ?
B11 B12 B7 60.17(15) . . ?
B10 B12 B7 107.68(18) . . ?
B9 B12 B8 60.06(15) . . ?
B11 B12 B8 107.77(18) . . ?
B10 B12 B8 107.85(18) . . ?
B7 B12 B8 59.69(15) . . ?
B9 B12 H12 121.7 . . ?
B11 B12 H12 121.9 . . ?
B10 B12 H12 121.9 . . ?
B7 B12 H12 121.8 . . ?
B8 B12 H12 121.9 . . ?

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
C13 C1 C2 C20 1.2(3) . . . . ?
B5 C1 C2 C20 145.75(19) . . . . ?
B4 C1 C2 C20 -146.60(19) . . . . ?
B6 C1 C2 C20 107.3(2) . . . . ?
B3 C1 C2 C20 -107.4(2) . . . . ?
C13 C1 C2 B11 -144.99(19) . . . . ?
B5 C1 C2 B11 -0.5(2) . . . . ?
B4 C1 C2 B11 67.2(2) . . . . ?
B6 C1 C2 B11 -38.94(17) . . . . ?
B3 C1 C2 B11 106.33(18) . . . . ?
C13 C1 C2 B7 147.47(18) . . . . ?
B5 C1 C2 B7 -68.0(2) . . . . ?
B4 C1 C2 B7 -0.4(2) . . . . ?
B6 C1 C2 B7 -106.49(19) . . . . ?
B3 C1 C2 B7 38.78(16) . . . . ?
C13 C1 C2 B6 -106.0(2) . . . . ?
B5 C1 C2 B6 38.47(17) . . . . ?
B4 C1 C2 B6 106.12(19) . . . . ?
B3 C1 C2 B6 145.27(18) . . . . ?
C13 C1 C2 B3 108.7(2) . . . . ?
B5 C1 C2 B3 -106.80(19) . . . . ?
B4 C1 C2 B3 -39.16(16) . . . . ?
B6 C1 C2 B3 -145.27(18) . . . . ?
B5 C1 C13 C14 68.2(3) . . . . ?
B4 C1 C13 C14 -9.5(3) . . . . ?
C2 C1 C13 C14 -152.14(18) . . . . ?
B6 C1 C13 C14 140.38(19) . . . . ?
B3 C1 C13 C14 -83.5(2) . . . . ?
C1 C13 C14 C15 -89.1(3) . . . . ?
C1 C13 C14 C19 94.6(2) . . . . ?
C19 C14 C15 C16 0.4(4) . . . . ?
C13 C14 C15 C16 -175.9(2) . . . . ?
C14 C15 C16 C17 0.4(4) . . . . ?
C15 C16 C17 C18 -0.7(3) . . . . ?
C15 C16 C17 I1 176.88(18) . . . . ?
C16 C17 C18 C19 0.0(3) . . . . ?
I1 C17 C18 C19 -177.47(17) . . . . ?
C15 C14 C19 C18 -1.1(3) . . . . ?
C13 C14 C19 C18 175.3(2) . . . . ?
C17 C18 C19 C14 0.8(3) . . . . ?
B11 C2 C20 C21 -125.3(2) . . . . ?
B7 C2 C20 C21 -51.2(3) . . . . ?
C1 C2 C20 C21 91.8(2) . . . . ?
B6 C2 C20 C21 162.14(19) . . . . ?
B3 C2 C20 C21 21.6(3) . . . . ?
B11 C2 C20 C25 48.8(3) . . . . ?
B7 C2 C20 C25 122.9(2) . . . . ?
C1 C2 C20 C25 -94.1(2) . . . . ?
B6 C2 C20 C25 -23.8(3) . . . . ?
B3 C2 C20 C25 -164.33(19) . . . . ?
C25 C20 C21 C22 -0.1(3) . . . . ?
C2 C20 C21 C22 174.11(19) . . . . ?
C20 C21 C22 C23 -1.0(3) . . . . ?
C21 C22 C23 C24 1.7(3) . . . . ?
C22 C23 C24 C25 -1.4(3) . . . . ?
C23 C24 C25 C20 0.4(3) . . . . ?
C21 C20 C25 C24 0.3(3) . . . . ?
C2 C20 C25 C24 -173.8(2) . . . . ?
C13 C1 B3 C2 -105.0(2) . . . . ?
B5 C1 B3 C2 100.86(18) . . . . ?
B4 C1 B3 C2 138.14(17) . . . . ?
B6 C1 B3 C2 32.35(16) . . . . ?
C13 C1 B3 B8 156.10(18) . . . . ?
B5 C1 B3 B8 2.0(2) . . . . ?
B4 C1 B3 B8 39.27(17) . . . . ?
C2 C1 B3 B8 -98.88(18) . . . . ?
B6 C1 B3 B8 -66.5(2) . . . . ?
C13 C1 B3 B4 116.8(2) . . . . ?
B5 C1 B3 B4 -37.28(17) . . . . ?
C2 C1 B3 B4 -138.14(17) . . . . ?
B6 C1 B3 B4 -105.79(19) . . . . ?
C13 C1 B3 B7 -141.16(19) . . . . ?
B5 C1 B3 B7 64.7(2) . . . . ?
B4 C1 B3 B7 102.01(19) . . . . ?
C2 C1 B3 B7 -36.14(15) . . . . ?
B6 C1 B3 B7 -3.8(2) . . . . ?
C20 C2 B3 C1 111.28(19) . . . . ?
B11 C2 B3 C1 -99.94(18) . . . . ?
B7 C2 B3 C1 -138.21(17) . . . . ?
B6 C2 B3 C1 -31.96(16) . . . . ?
C20 C2 B3 B8 -149.54(18) . . . . ?
B11 C2 B3 B8 -0.8(2) . . . . ?
B7 C2 B3 B8 -39.04(16) . . . . ?
C1 C2 B3 B8 99.18(18) . . . . ?
B6 C2 B3 B8 67.2(2) . . . . ?
C20 C2 B3 B4 147.66(18) . . . . ?
B11 C2 B3 B4 -63.6(2) . . . . ?
B7 C2 B3 B4 -101.83(18) . . . . ?
C1 C2 B3 B4 36.38(15) . . . . ?
B6 C2 B3 B4 4.4(2) . . . . ?
C20 C2 B3 B7 -110.5(2) . . . . ?
B11 C2 B3 B7 38.27(17) . . . . ?
C1 C2 B3 B7 138.21(17) . . . . ?
B6 C2 B3 B7 106.25(18) . . . . ?
C13 C1 B4 B3 -105.8(2) . . . . ?
B5 C1 B4 B3 141.56(18) . . . . ?
C2 C1 B4 B3 38.42(16) . . . . ?
B6 C1 B4 B3 103.94(19) . . . . ?
C13 C1 B4 B9 152.26(19) . . . . ?
B5 C1 B4 B9 39.57(17) . . . . ?
C2 C1 B4 B9 -63.6(2) . . . . ?
B6 C1 B4 B9 2.0(2) . . . . ?
B3 C1 B4 B9 -101.99(19) . . . . ?
C13 C1 B4 B8 -144.9(2) . . . . ?
B5 C1 B4 B8 102.42(19) . . . . ?
C2 C1 B4 B8 -0.7(2) . . . . ?
B6 C1 B4 B8 64.8(2) . . . . ?
B3 C1 B4 B8 -39.14(16) . . . . ?
C13 C1 B4 B5 112.7(2) . . . . ?
C2 C1 B4 B5 -103.14(18) . . . . ?
B6 C1 B4 B5 -37.62(17) . . . . ?
B3 C1 B4 B5 -141.56(18) . . . . ?
C2 B3 B4 C1 -36.82(15) . . . . ?
B8 B3 B4 C1 -135.31(19) . . . . ?
B7 B3 B4 C1 -98.07(19) . . . . ?
C1 B3 B4 B9 97.45(19) . . . . ?
C2 B3 B4 B9 60.6(2) . . . . ?
B8 B3 B4 B9 -37.86(18) . . . . ?
B7 B3 B4 B9 -0.6(2) . . . . ?
C1 B3 B4 B8 135.31(19) . . . . ?
C2 B3 B4 B8 98.50(19) . . . . ?
B7 B3 B4 B8 37.24(18) . . . . ?
C1 B3 B4 B5 33.84(16) . . . . ?
C2 B3 B4 B5 -3.0(2) . . . . ?
B8 B3 B4 B5 -101.5(2) . . . . ?
B7 B3 B4 B5 -64.2(2) . . . . ?
C13 C1 B5 B6 103.7(2) . . . . ?
B4 C1 B5 B6 -140.81(19) . . . . ?
C2 C1 B5 B6 -37.60(16) . . . . ?
B3 C1 B5 B6 -103.70(19) . . . . ?
C13 C1 B5 B4 -115.4(2) . . . . ?
C2 C1 B5 B4 103.22(18) . . . . ?
B6 C1 B5 B4 140.81(19) . . . . ?
B3 C1 B5 B4 37.11(17) . . . . ?
C13 C1 B5 B10 142.8(2) . . . . ?
B4 C1 B5 B10 -101.8(2) . . . . ?
C2 C1 B5 B10 1.5(2) . . . . ?
B6 C1 B5 B10 39.05(17) . . . . ?
B3 C1 B5 B10 -64.7(2) . . . . ?
C13 C1 B5 B9 -154.75(19) . . . . ?
B4 C1 B5 B9 -39.30(17) . . . . ?
C2 C1 B5 B9 63.9(2) . . . . ?
B6 C1 B5 B9 101.51(19) . . . . ?
B3 C1 B5 B9 -2.2(2) . . . . ?
B3 B4 B5 C1 -34.04(16) . . . . ?
B9 B4 B5 C1 -134.93(18) . . . . ?
B8 B4 B5 C1 -97.35(19) . . . . ?
C1 B4 B5 B6 34.63(16) . . . . ?
B3 B4 B5 B6 0.6(2) . . . . ?
B9 B4 B5 B6 -100.30(19) . . . . ?
B8 B4 B5 B6 -62.7(2) . . . . ?
C1 B4 B5 B10 97.43(18) . . . . ?
B3 B4 B5 B10 63.4(2) . . . . ?
B9 B4 B5 B10 -37.50(17) . . . . ?
B8 B4 B5 B10 0.1(2) . . . . ?
C1 B4 B5 B9 134.93(18) . . . . ?
B3 B4 B5 B9 100.89(19) . . . . ?
B8 B4 B5 B9 37.59(17) . . . . ?
C13 C1 B6 C2 105.80(19) . . . . ?
B5 C1 B6 C2 -138.83(18) . . . . ?
B4 C1 B6 C2 -101.00(18) . . . . ?
B3 C1 B6 C2 -32.51(16) . . . . ?
C13 C1 B6 B10 -154.99(18) . . . . ?
B5 C1 B6 B10 -39.63(17) . . . . ?
B4 C1 B6 B10 -1.8(2) . . . . ?
C2 C1 B6 B10 99.21(18) . . . . ?
B3 C1 B6 B10 66.7(2) . . . . ?
C13 C1 B6 B5 -115.4(2) . . . . ?
B4 C1 B6 B5 37.83(18) . . . . ?
C2 C1 B6 B5 138.83(18) . . . . ?
B3 C1 B6 B5 106.33(19) . . . . ?
C13 C1 B6 B11 142.26(18) . . . . ?
B5 C1 B6 B11 -102.38(19) . . . . ?
B4 C1 B6 B11 -64.5(2) . . . . ?
C2 C1 B6 B11 36.46(15) . . . . ?
B3 C1 B6 B11 3.9(2) . . . . ?
C20 C2 B6 C1 -111.4(2) . . . . ?
B11 C2 B6 C1 138.06(18) . . . . ?
B7 C2 B6 C1 99.89(19) . . . . ?
B3 C2 B6 C1 31.89(16) . . . . ?
C20 C2 B6 B10 149.20(18) . . . . ?
B11 C2 B6 B10 38.71(17) . . . . ?
B7 C2 B6 B10 0.5(2) . . . . ?
C1 C2 B6 B10 -99.35(18) . . . . ?
B3 C2 B6 B10 -67.5(2) . . . . ?
C20 C2 B6 B5 -147.40(18) . . . . ?
B11 C2 B6 B5 102.10(19) . . . . ?
B7 C2 B6 B5 63.9(2) . . . . ?
C1 C2 B6 B5 -35.96(15) . . . . ?
B3 C2 B6 B5 -4.1(2) . . . . ?
C20 C2 B6 B11 110.5(2) . . . . ?
B7 C2 B6 B11 -38.17(18) . . . . ?
C1 C2 B6 B11 -138.06(18) . . . . ?
B3 C2 B6 B11 -106.18(19) . . . . ?
B4 B5 B6 C1 -34.41(16) . . . . ?
B10 B5 B6 C1 -135.19(19) . . . . ?
B9 B5 B6 C1 -97.40(19) . . . . ?
C1 B5 B6 C2 36.46(15) . . . . ?
B4 B5 B6 C2 2.1(2) . . . . ?
B10 B5 B6 C2 -98.73(19) . . . . ?
B9 B5 B6 C2 -60.9(2) . . . . ?
C1 B5 B6 B10 135.19(19) . . . . ?
B4 B5 B6 B10 100.8(2) . . . . ?
B9 B5 B6 B10 37.79(17) . . . . ?
C1 B5 B6 B11 98.21(18) . . . . ?
B4 B5 B6 B11 63.8(2) . . . . ?
B10 B5 B6 B11 -36.98(17) . . . . ?
B9 B5 B6 B11 0.8(2) . . . . ?
C20 C2 B7 B8 148.09(19) . . . . ?
B11 C2 B7 B8 -101.46(19) . . . . ?
C1 C2 B7 B8 1.3(2) . . . . ?
B6 C2 B7 B8 -63.6(2) . . . . ?
B3 C2 B7 B8 38.98(16) . . . . ?
C20 C2 B7 B3 109.1(2) . . . . ?
B11 C2 B7 B3 -140.44(18) . . . . ?
C1 C2 B7 B3 -37.68(15) . . . . ?
B6 C2 B7 B3 -102.61(19) . . . . ?
C20 C2 B7 B12 -149.15(19) . . . . ?
B11 C2 B7 B12 -38.70(17) . . . . ?
C1 C2 B7 B12 64.1(2) . . . . ?
B6 C2 B7 B12 -0.9(2) . . . . ?
B3 C2 B7 B12 101.75(19) . . . . ?
C20 C2 B7 B11 -110.5(2) . . . . ?
C1 C2 B7 B11 102.76(18) . . . . ?
B6 C2 B7 B11 37.83(17) . . . . ?
B3 C2 B7 B11 140.44(18) . . . . ?
C1 B3 B7 C2 36.71(15) . . . . ?
B8 B3 B7 C2 135.51(18) . . . . ?
B4 B3 B7 C2 98.25(18) . . . . ?
C1 B3 B7 B8 -98.80(19) . . . . ?
C2 B3 B7 B8 -135.51(18) . . . . ?
B4 B3 B7 B8 -37.27(18) . . . . ?
C1 B3 B7 B12 -60.9(2) . . . . ?
C2 B3 B7 B12 -97.64(19) . . . . ?
B8 B3 B7 B12 37.87(18) . . . . ?
B4 B3 B7 B12 0.6(2) . . . . ?
C1 B3 B7 B11 2.1(2) . . . . ?
C2 B3 B7 B11 -34.64(16) . . . . ?
B8 B3 B7 B11 100.9(2) . . . . ?
B4 B3 B7 B11 63.6(2) . . . . ?
C1 B3 B8 B4 -38.48(16) . . . . ?
C2 B3 B8 B4 -100.40(18) . . . . ?
B7 B3 B8 B4 -138.53(19) . . . . ?
C1 B3 B8 B7 100.05(18) . . . . ?
C2 B3 B8 B7 38.12(16) . . . . ?
B4 B3 B8 B7 138.53(19) . . . . ?
C1 B3 B8 B9 -0.9(2) . . . . ?
C2 B3 B8 B9 -62.8(2) . . . . ?
B4 B3 B8 B9 37.57(17) . . . . ?
B7 B3 B8 B9 -101.0(2) . . . . ?
C1 B3 B8 B12 62.2(2) . . . . ?
C2 B3 B8 B12 0.2(2) . . . . ?
B4 B3 B8 B12 100.6(2) . . . . ?
B7 B3 B8 B12 -37.90(17) . . . . ?
C1 B4 B8 B3 38.77(16) . . . . ?
B9 B4 B8 B3 137.77(19) . . . . ?
B5 B4 B8 B3 100.23(19) . . . . ?
C1 B4 B8 B7 1.5(2) . . . . ?
B3 B4 B8 B7 -37.25(17) . . . . ?
B9 B4 B8 B7 100.5(2) . . . . ?
B5 B4 B8 B7 63.0(2) . . . . ?
C1 B4 B8 B9 -99.00(19) . . . . ?
B3 B4 B8 B9 -137.77(19) . . . . ?
B5 B4 B8 B9 -37.54(17) . . . . ?
C1 B4 B8 B12 -62.0(2) . . . . ?
B3 B4 B8 B12 -100.8(2) . . . . ?
B9 B4 B8 B12 36.95(17) . . . . ?
B5 B4 B8 B12 -0.6(2) . . . . ?
C2 B7 B8 B3 -38.90(16) . . . . ?
B12 B7 B8 B3 -137.61(19) . . . . ?
B11 B7 B8 B3 -100.16(19) . . . . ?
C2 B7 B8 B4 -1.7(2) . . . . ?
B3 B7 B8 B4 37.16(17) . . . . ?
B12 B7 B8 B4 -100.4(2) . . . . ?
B11 B7 B8 B4 -63.0(2) . . . . ?
C2 B7 B8 B9 61.6(2) . . . . ?
B3 B7 B8 B9 100.46(19) . . . . ?
B12 B7 B8 B9 -37.14(17) . . . . ?
B11 B7 B8 B9 0.3(2) . . . . ?
C2 B7 B8 B12 98.71(19) . . . . ?
B3 B7 B8 B12 137.61(19) . . . . ?
B11 B7 B8 B12 37.44(17) . . . . ?
C1 B4 B9 B12 62.2(2) . . . . ?
B3 B4 B9 B12 0.4(2) . . . . ?
B8 B4 B9 B12 -37.25(18) . . . . ?
B5 B4 B9 B12 101.0(2) . . . . ?
C1 B4 B9 B5 -38.77(16) . . . . ?
B3 B4 B9 B5 -100.61(19) . . . . ?
B8 B4 B9 B5 -138.25(19) . . . . ?
C1 B4 B9 B10 -1.3(2) . . . . ?
B3 B4 B9 B10 -63.1(2) . . . . ?
B8 B4 B9 B10 -100.8(2) . . . . ?
B5 B4 B9 B10 37.47(17) . . . . ?
C1 B4 B9 B8 99.48(19) . . . . ?
B3 B4 B9 B8 37.64(18) . . . . ?
B5 B4 B9 B8 138.25(19) . . . . ?
C1 B5 B9 B4 38.71(16) . . . . ?
B6 B5 B9 B4 100.45(18) . . . . ?
B10 B5 B9 B4 138.02(18) . . . . ?
C1 B5 B9 B12 -62.2(2) . . . . ?
B6 B5 B9 B12 -0.5(2) . . . . ?
B4 B5 B9 B12 -100.9(2) . . . . ?
B10 B5 B9 B12 37.11(17) . . . . ?
C1 B5 B9 B10 -99.31(18) . . . . ?
B6 B5 B9 B10 -37.56(16) . . . . ?
B4 B5 B9 B10 -138.02(18) . . . . ?
C1 B5 B9 B8 1.5(2) . . . . ?
B6 B5 B9 B8 63.2(2) . . . . ?
B4 B5 B9 B8 -37.22(17) . . . . ?
B10 B5 B9 B8 100.8(2) . . . . ?
B3 B8 B9 B4 -37.64(17) . . . . ?
B7 B8 B9 B4 -101.2(2) . . . . ?
B12 B8 B9 B4 -138.50(19) . . . . ?
B3 B8 B9 B12 100.9(2) . . . . ?
B4 B8 B9 B12 138.50(19) . . . . ?
B7 B8 B9 B12 37.30(17) . . . . ?
B3 B8 B9 B5 -0.4(2) . . . . ?
B4 B8 B9 B5 37.28(17) . . . . ?
B7 B8 B9 B5 -63.9(2) . . . . ?
B12 B8 B9 B5 -101.2(2) . . . . ?
B3 B8 B9 B10 63.0(2) . . . . ?
B4 B8 B9 B10 100.6(2) . . . . ?
B7 B8 B9 B10 -0.6(2) . . . . ?
B12 B8 B9 B10 -37.86(17) . . . . ?
C1 B6 B10 B11 -100.26(19) . . . . ?
C2 B6 B10 B11 -37.98(16) . . . . ?
B5 B6 B10 B11 -138.92(19) . . . . ?
C1 B6 B10 B5 38.66(16) . . . . ?
C2 B6 B10 B5 100.95(18) . . . . ?
B11 B6 B10 B5 138.92(19) . . . . ?
C1 B6 B10 B12 -62.3(2) . . . . ?
C2 B6 B10 B12 0.0(2) . . . . ?
B5 B6 B10 B12 -100.9(2) . . . . ?
B11 B6 B10 B12 38.01(17) . . . . ?
C1 B6 B10 B9 0.9(2) . . . . ?
C2 B6 B10 B9 63.1(2) . . . . ?
B5 B6 B10 B9 -37.81(17) . . . . ?
B11 B6 B10 B9 101.1(2) . . . . ?
C1 B5 B10 B6 -38.83(16) . . . . ?
B4 B5 B10 B6 -100.16(19) . . . . ?
B9 B5 B10 B6 -137.54(19) . . . . ?
C1 B5 B10 B11 -1.9(2) . . . . ?
B6 B5 B10 B11 36.94(18) . . . . ?
B4 B5 B10 B11 -63.2(2) . . . . ?
B9 B5 B10 B11 -100.6(2) . . . . ?
C1 B5 B10 B12 61.8(2) . . . . ?
B6 B5 B10 B12 100.60(19) . . . . ?
B4 B5 B10 B12 0.4(2) . . . . ?
B9 B5 B10 B12 -36.94(17) . . . . ?
C1 B5 B10 B9 98.71(19) . . . . ?
B6 B5 B10 B9 137.54(19) . . . . ?
B4 B5 B10 B9 37.39(17) . . . . ?
B4 B9 B10 B6 0.3(2) . . . . ?
B12 B9 B10 B6 -100.86(19) . . . . ?
B5 B9 B10 B6 37.75(17) . . . . ?
B8 B9 B10 B6 -62.9(2) . . . . ?
B4 B9 B10 B11 63.8(2) . . . . ?
B12 B9 B10 B11 -37.31(17) . . . . ?
B5 B9 B10 B11 101.31(19) . . . . ?
B8 B9 B10 B11 0.6(2) . . . . ?
B4 B9 B10 B5 -37.47(17) . . . . ?
B12 B9 B10 B5 -138.62(18) . . . . ?
B8 B9 B10 B5 -100.70(19) . . . . ?
B4 B9 B10 B12 101.1(2) . . . . ?
B5 B9 B10 B12 138.62(18) . . . . ?
B8 B9 B10 B12 37.92(17) . . . . ?
C20 C2 B11 B10 -147.55(19) . . . . ?
B7 C2 B11 B10 101.9(2) . . . . ?
C1 C2 B11 B10 -0.7(2) . . . . ?
B6 C2 B11 B10 -38.68(17) . . . . ?
B3 C2 B11 B10 64.0(2) . . . . ?
C20 C2 B11 B6 -108.9(2) . . . . ?
B7 C2 B11 B6 140.57(18) . . . . ?
C1 C2 B11 B6 37.94(16) . . . . ?
B3 C2 B11 B6 102.63(19) . . . . ?
C20 C2 B11 B12 149.47(19) . . . . ?
B7 C2 B11 B12 38.90(17) . . . . ?
C1 C2 B11 B12 -63.7(2) . . . . ?
B6 C2 B11 B12 -101.66(19) . . . . ?
B3 C2 B11 B12 1.0(2) . . . . ?
C20 C2 B11 B7 110.6(2) . . . . ?
C1 C2 B11 B7 -102.63(18) . . . . ?
B6 C2 B11 B7 -140.57(18) . . . . ?
B3 C2 B11 B7 -37.93(17) . . . . ?
B6 B10 B11 C2 38.43(16) . . . . ?
B5 B10 B11 C2 1.6(2) . . . . ?
B12 B10 B11 C2 -99.05(19) . . . . ?
B9 B10 B11 C2 -61.9(2) . . . . ?
B5 B10 B11 B6 -36.80(18) . . . . ?
B12 B10 B11 B6 -137.48(19) . . . . ?
B9 B10 B11 B6 -100.31(19) . . . . ?
B6 B10 B11 B12 137.48(19) . . . . ?
B5 B10 B11 B12 100.7(2) . . . . ?
B9 B10 B11 B12 37.17(17) . . . . ?
B6 B10 B11 B7 99.89(19) . . . . ?
B5 B10 B11 B7 63.1(2) . . . . ?
B12 B10 B11 B7 -37.59(17) . . . . ?
B9 B10 B11 B7 -0.4(2) . . . . ?
C1 B6 B11 C2 -37.01(15) . . . . ?
B10 B6 B11 C2 -135.97(19) . . . . ?
B5 B6 B11 C2 -98.75(18) . . . . ?
C1 B6 B11 B10 98.95(19) . . . . ?
C2 B6 B11 B10 135.97(19) . . . . ?
B5 B6 B11 B10 37.22(17) . . . . ?
C1 B6 B11 B12 60.9(2) . . . . ?
C2 B6 B11 B12 97.89(19) . . . . ?
B10 B6 B11 B12 -38.08(17) . . . . ?
B5 B6 B11 B12 -0.9(2) . . . . ?
C1 B6 B11 B7 -2.4(2) . . . . ?
C2 B6 B11 B7 34.57(16) . . . . ?
B10 B6 B11 B7 -101.4(2) . . . . ?
B5 B6 B11 B7 -64.2(2) . . . . ?
B8 B7 B11 C2 98.07(19) . . . . ?
B3 B7 B11 C2 35.11(16) . . . . ?
B12 B7 B11 C2 135.72(18) . . . . ?
C2 B7 B11 B10 -98.00(18) . . . . ?
B8 B7 B11 B10 0.1(2) . . . . ?
B3 B7 B11 B10 -62.9(2) . . . . ?
B12 B7 B11 B10 37.72(17) . . . . ?
C2 B7 B11 B6 -34.88(16) . . . . ?
B8 B7 B11 B6 63.2(2) . . . . ?
B3 B7 B11 B6 0.2(2) . . . . ?
B12 B7 B11 B6 100.83(19) . . . . ?
C2 B7 B11 B12 -135.72(18) . . . . ?
B8 B7 B11 B12 -37.64(17) . . . . ?
B3 B7 B11 B12 -100.60(19) . . . . ?
B4 B9 B12 B11 -63.6(2) . . . . ?
B5 B9 B12 B11 -0.1(2) . . . . ?
B10 B9 B12 B11 36.99(17) . . . . ?
B8 B9 B12 B11 -100.7(2) . . . . ?
B4 B9 B12 B10 -100.6(2) . . . . ?
B5 B9 B12 B10 -37.06(17) . . . . ?
B8 B9 B12 B10 -137.65(19) . . . . ?
B4 B9 B12 B7 0.0(3) . . . . ?
B5 B9 B12 B7 63.5(2) . . . . ?
B10 B9 B12 B7 100.5(2) . . . . ?
B8 B9 B12 B7 -37.11(18) . . . . ?
B4 B9 B12 B8 37.10(18) . . . . ?
B5 B9 B12 B8 100.59(19) . . . . ?
B10 B9 B12 B8 137.65(19) . . . . ?
C2 B11 B12 B9 62.6(2) . . . . ?
B10 B11 B12 B9 -37.25(17) . . . . ?
B6 B11 B12 B9 0.6(2) . . . . ?
B7 B11 B12 B9 100.8(2) . . . . ?
C2 B11 B12 B10 99.89(18) . . . . ?
B6 B11 B12 B10 37.82(17) . . . . ?
B7 B11 B12 B10 138.05(18) . . . . ?
C2 B11 B12 B7 -38.16(16) . . . . ?
B10 B11 B12 B7 -138.05(18) . . . . ?
B6 B11 B12 B7 -100.23(19) . . . . ?
C2 B11 B12 B8 -0.8(2) . . . . ?
B10 B11 B12 B8 -100.7(2) . . . . ?
B6 B11 B12 B8 -62.8(2) . . . . ?
B7 B11 B12 B8 37.39(17) . . . . ?
B6 B10 B12 B9 100.30(19) . . . . ?
B11 B10 B12 B9 138.34(19) . . . . ?
B5 B10 B12 B9 37.02(17) . . . . ?
B6 B10 B12 B11 -38.04(17) . . . . ?
B5 B10 B12 B11 -101.32(19) . . . . ?
B9 B10 B12 B11 -138.34(19) . . . . ?
B6 B10 B12 B7 -0.5(2) . . . . ?
B11 B10 B12 B7 37.50(17) . . . . ?
B5 B10 B12 B7 -63.8(2) . . . . ?
B9 B10 B12 B7 -100.8(2) . . . . ?
B6 B10 B12 B8 62.5(2) . . . . ?
B11 B10 B12 B8 100.5(2) . . . . ?
B5 B10 B12 B8 -0.8(2) . . . . ?
B9 B10 B12 B8 -37.83(17) . . . . ?
C2 B7 B12 B9 -62.6(2) . . . . ?
B8 B7 B12 B9 37.27(18) . . . . ?
B3 B7 B12 B9 -0.4(2) . . . . ?
B11 B7 B12 B9 -100.7(2) . . . . ?
C2 B7 B12 B11 38.04(16) . . . . ?
B8 B7 B12 B11 137.95(19) . . . . ?
B3 B7 B12 B11 100.31(19) . . . . ?
C2 B7 B12 B10 0.8(2) . . . . ?
B8 B7 B12 B10 100.7(2) . . . . ?
B3 B7 B12 B10 63.1(2) . . . . ?
B11 B7 B12 B10 -37.21(17) . . . . ?
C2 B7 B12 B8 -99.91(19) . . . . ?
B3 B7 B12 B8 -37.64(17) . . . . ?
B11 B7 B12 B8 -137.95(19) . . . . ?
B3 B8 B12 B9 -100.4(2) . . . . ?
B4 B8 B12 B9 -36.99(17) . . . . ?
B7 B8 B12 B9 -138.30(19) . . . . ?
B3 B8 B12 B11 0.3(2) . . . . ?
B4 B8 B12 B11 63.7(2) . . . . ?
B7 B8 B12 B11 -37.60(17) . . . . ?
B9 B8 B12 B11 100.7(2) . . . . ?
B3 B8 B12 B10 -62.5(2) . . . . ?
B4 B8 B12 B10 0.9(2) . . . . ?
B7 B8 B12 B10 -100.5(2) . . . . ?
B9 B8 B12 B10 37.85(17) . . . . ?
B3 B8 B12 B7 37.94(17) . . . . ?
B4 B8 B12 B7 101.3(2) . . . . ?
B9 B8 B12 B7 138.30(19) . . . . ?

# 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_jc07
_database_code_depnum_ccdc_archive 'CCDC 1507870'
_audit_update_record             
;
2016-10-03 deposited with the CCDC.
2016-12-13 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         'C10 H19 B10 I'
_chemical_formula_sum            'C10 H19 B10 I'
_chemical_formula_weight         374.25

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'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   7.75300(10)
_cell_length_b                   17.9867(3)
_cell_length_c                   11.8559(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.493(2)
_cell_angle_gamma                90
_cell_volume                     1635.19(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    15162
_cell_measurement_theta_min      4.4760
_cell_measurement_theta_max      76.6950

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_F_000             728
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.389
_exptl_crystal_size_mid          0.131
_exptl_crystal_size_min          0.088
_exptl_absorpt_coefficient_mu    15.173
_shelx_estimated_absorpt_T_min   0.067
_shelx_estimated_absorpt_T_max   0.349
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6130
_exptl_absorpt_correction_T_max  0.7540
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker, 2012)
Additional spherical absorption correction applied with mu*r =  0.2000
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   micro-source
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'φ scans and ω scans with κ offset'
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_detector_area_resol_mean 10.3953
_diffrn_reflns_number            21644
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         4.501
_diffrn_reflns_theta_max         76.759
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3447
_reflns_number_gt                3379
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'UCSF Chimera (Petterssen et al. 2004)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_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)+(0.0486P)²+1.4887P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3447
_refine_ls_number_parameters     191
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0287
_refine_ls_wR_factor_ref         0.0774
_refine_ls_wR_factor_gt          0.0769
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.001
_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
I1 I 1.38923(2) 0.40567(2) 0.61295(2) 0.02273(8) Uani 1 1 d . . . . .
C1 C 0.7819(3) 0.65349(12) 0.82505(19) 0.0163(4) Uani 1 1 d . . . . .
C7 C 0.5758(3) 0.64800(12) 0.9855(2) 0.0167(4) Uani 1 1 d . . . . .
C13 C 0.7988(3) 0.63817(15) 0.6997(2) 0.0240(5) Uani 1 1 d . . . . .
H13A H 0.6850 0.6199 0.6605 0.029 Uiso 1 1 calc R U . . .
H13B H 0.8237 0.6858 0.6633 0.029 Uiso 1 1 calc R U . . .
C14 C 0.9383(3) 0.58246(13) 0.6803(2) 0.0181(4) Uani 1 1 d . . . . .
C15 C 0.8989(3) 0.50735(14) 0.6660(2) 0.0230(5) Uani 1 1 d . . . . .
H15 H 0.7832 0.4908 0.6687 0.028 Uiso 1 1 calc R U . . .
C16 C 1.0266(3) 0.45592(13) 0.6478(2) 0.0223(5) Uani 1 1 d . . . . .
H16 H 0.9990 0.4046 0.6390 0.027 Uiso 1 1 calc R U . . .
C17 C 1.1938(3) 0.48087(12) 0.64290(18) 0.0158(4) Uani 1 1 d . . . . .
C18 C 1.2363(3) 0.55593(13) 0.6563(2) 0.0196(4) Uani 1 1 d . . . . .
H18 H 1.3517 0.5725 0.6527 0.023 Uiso 1 1 calc R U . . .
C19 C 1.1074(3) 0.60604(13) 0.6748(2) 0.0202(5) Uani 1 1 d . . . . .
H19 H 1.1353 0.6573 0.6840 0.024 Uiso 1 1 calc R U . . .
C20 C 0.4014(3) 0.62515(15) 1.0191(2) 0.0269(5) Uani 1 1 d . . . . .
H20A H 0.3355 0.6697 1.0339 0.032 Uiso 1 1 calc R U . . .
H20B H 0.4214 0.5944 1.0880 0.032 Uiso 1 1 calc R U . . .
H20C H 0.3349 0.5966 0.9569 0.032 Uiso 1 1 calc R U . . .
B2 B 0.5804(3) 0.68043(14) 0.8511(2) 0.0171(5) Uani 1 1 d . . . . .
H2 H 0.4628 0.6860 0.7843 0.020 Uiso 1 1 calc R U . . .
B3 B 0.6691(4) 0.59206(12) 0.8947(3) 0.0186(5) Uani 1 1 d . . . . .
H3 H 0.6104 0.5392 0.8564 0.022 Uiso 1 1 calc R U . . .
B4 B 0.8965(4) 0.60150(14) 0.9339(2) 0.0182(5) Uani 1 1 d . . . . .
H4 H 0.9892 0.5555 0.9215 0.022 Uiso 1 1 calc R U . . .
B5 B 0.9481(3) 0.69634(14) 0.9129(2) 0.0180(5) Uani 1 1 d . . . . .
H5 H 1.0755 0.7126 0.8860 0.022 Uiso 1 1 calc R U . . .
B6 B 0.7529(3) 0.74499(13) 0.8618(2) 0.0174(5) Uani 1 1 d . . . . .
H6 H 0.7516 0.7932 0.8019 0.021 Uiso 1 1 calc R U . . .
B8 B 0.7584(4) 0.59804(13) 1.0401(2) 0.0181(5) Uani 1 1 d . . . . .
H8 H 0.7574 0.5496 1.0993 0.022 Uiso 1 1 calc R U . . .
B9 B 0.9344(3) 0.66286(15) 1.0522(2) 0.0188(5) Uani 1 1 d . . . . .
H9 H 1.0520 0.6573 1.1190 0.023 Uiso 1 1 calc R U . . .
B10 B 0.8448(3) 0.75163(14) 1.0076(2) 0.0187(5) Uani 1 1 d . . . . .
H10 H 0.9037 0.8046 1.0451 0.022 Uiso 1 1 calc R U . . .
B11 B 0.6159(3) 0.74100(13) 0.9683(2) 0.0177(5) Uani 1 1 d . . . . .
H11 H 0.5216 0.7865 0.9803 0.021 Uiso 1 1 calc R U . . .
B12 B 0.7274(3) 0.69051(14) 1.0858(2) 0.0173(5) Uani 1 1 d . . . . .
H12 H 0.7067 0.7029 1.1754 0.021 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 C17 2.100(2) . yes
C1 C13 1.536(3) . yes
C1 B3 1.697(4) . yes
C1 B2 1.707(3) . yes
C1 B5 1.715(3) . yes
C1 B6 1.726(3) . yes
C1 B4 1.729(3) . yes
C7 C20 1.521(3) . yes
C7 B2 1.703(3) . yes
C7 B3 1.711(4) . yes
C7 B11 1.719(3) . yes
C7 B8 1.721(3) . yes
C7 B12 1.722(3) . yes
C13 C14 1.517(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C19 1.389(4) . ?
C14 C15 1.390(3) . ?
C15 C16 1.395(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.382(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.393(3) . ?
C18 C19 1.387(3) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
B2 B11 1.755(4) . ?
B2 B6 1.762(4) . ?
B2 B3 1.778(3) . ?
B2 H2 1.1200 . ?
B3 B4 1.764(4) . ?
B3 B8 1.764(4) . ?
B3 H3 1.1200 . ?
B4 B8 1.771(4) . ?
B4 B9 1.776(4) . ?
B4 B5 1.778(4) . ?
B4 H4 1.1200 . ?
B5 B6 1.776(4) . ?
B5 B10 1.776(4) . ?
B5 B9 1.777(4) . ?
B5 H5 1.1200 . ?
B6 B11 1.767(4) . ?
B6 B10 1.773(4) . ?
B6 H6 1.1200 . ?
B8 B12 1.776(3) . ?
B8 B9 1.784(4) . ?
B8 H8 1.1200 . ?
B9 B12 1.780(4) . ?
B9 B10 1.790(4) . ?
B9 H9 1.1200 . ?
B10 B12 1.774(4) . ?
B10 B11 1.778(4) . ?
B10 H10 1.1200 . ?
B11 B12 1.777(4) . ?
B11 H11 1.1200 . ?
B12 H12 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
C13 C1 B3 118.5(2) . . ?
C13 C1 B2 115.91(18) . . ?
B3 C1 B2 62.98(15) . . ?
C13 C1 B5 120.3(2) . . ?
B3 C1 B5 113.09(18) . . ?
B2 C1 B5 112.86(18) . . ?
C13 C1 B6 116.64(19) . . ?
B3 C1 B6 113.73(18) . . ?
B2 C1 B6 61.75(14) . . ?
B5 C1 B6 62.13(14) . . ?
C13 C1 B4 121.13(18) . . ?
B3 C1 B4 61.96(16) . . ?
B2 C1 B4 113.70(18) . . ?
B5 C1 B4 62.15(15) . . ?
B6 C1 B4 113.53(18) . . ?
C20 C7 B2 118.7(2) . . ?
C20 C7 B3 118.7(2) . . ?
B2 C7 B3 62.79(15) . . ?
C20 C7 B11 118.51(19) . . ?
B2 C7 B11 61.71(14) . . ?
B3 C7 B11 113.37(18) . . ?
C20 C7 B8 118.32(19) . . ?
B2 C7 B8 113.65(18) . . ?
B3 C7 B8 61.87(16) . . ?
B11 C7 B8 113.56(18) . . ?
C20 C7 B12 118.8(2) . . ?
B2 C7 B12 112.78(17) . . ?
B3 C7 B12 112.73(18) . . ?
B11 C7 B12 62.17(14) . . ?
B8 C7 B12 62.12(14) . . ?
C14 C13 C1 115.43(19) . . ?
C14 C13 H13A 108.4 . . ?
C1 C13 H13A 108.4 . . ?
C14 C13 H13B 108.4 . . ?
C1 C13 H13B 108.4 . . ?
H13A C13 H13B 107.5 . . ?
C19 C14 C15 118.9(2) . . ?
C19 C14 C13 120.3(2) . . ?
C15 C14 C13 120.8(2) . . ?
C14 C15 C16 121.0(2) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C17 C16 C15 118.9(2) . . ?
C17 C16 H16 120.6 . . ?
C15 C16 H16 120.6 . . ?
C16 C17 C18 121.2(2) . . ?
C16 C17 I1 120.20(16) . . ?
C18 C17 I1 118.62(17) . . ?
C19 C18 C17 118.9(2) . . ?
C19 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
C18 C19 C14 121.1(2) . . ?
C18 C19 H19 119.5 . . ?
C14 C19 H19 119.5 . . ?
C7 C20 H20A 109.5 . . ?
C7 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C7 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C7 B2 C1 102.61(17) . . ?
C7 B2 B11 59.61(14) . . ?
C1 B2 B11 106.18(18) . . ?
C7 B2 B6 106.20(18) . . ?
C1 B2 B6 59.65(14) . . ?
B11 B2 B6 60.34(15) . . ?
C7 B2 B3 58.83(15) . . ?
C1 B2 B3 58.24(15) . . ?
B11 B2 B3 108.43(18) . . ?
B6 B2 B3 108.13(18) . . ?
C7 B2 H2 124.4 . . ?
C1 B2 H2 124.6 . . ?
B11 B2 H2 121.4 . . ?
B6 B2 H2 121.5 . . ?
B3 B2 H2 121.6 . . ?
C1 B3 C7 102.68(16) . . ?
C1 B3 B4 59.91(15) . . ?
C7 B3 B4 106.07(19) . . ?
C1 B3 B8 106.24(19) . . ?
C7 B3 B8 59.35(15) . . ?
B4 B3 B8 60.25(17) . . ?
C1 B3 B2 58.78(13) . . ?
C7 B3 B2 58.38(14) . . ?
B4 B3 B2 108.62(18) . . ?
B8 B3 B2 107.98(18) . . ?
C1 B3 H3 124.3 . . ?
C7 B3 H3 124.7 . . ?
B4 B3 H3 121.3 . . ?
B8 B3 H3 121.7 . . ?
B2 B3 H3 121.6 . . ?
C1 B4 B3 58.13(14) . . ?
C1 B4 B8 104.58(18) . . ?
B3 B4 B8 59.88(16) . . ?
C1 B4 B9 105.09(17) . . ?
B3 B4 B9 108.07(19) . . ?
B8 B4 B9 60.41(15) . . ?
C1 B4 B5 58.55(14) . . ?
B3 B4 B5 107.00(17) . . ?
B8 B4 B5 107.79(18) . . ?
B9 B4 B5 59.99(15) . . ?
C1 B4 H4 124.8 . . ?
B3 B4 H4 122.0 . . ?
B8 B4 H4 122.3 . . ?
B9 B4 H4 121.9 . . ?
B5 B4 H4 121.9 . . ?
C1 B5 B6 59.21(14) . . ?
C1 B5 B10 105.46(18) . . ?
B6 B5 B10 59.90(15) . . ?
C1 B5 B9 105.63(18) . . ?
B6 B5 B9 108.60(18) . . ?
B10 B5 B9 60.49(15) . . ?
C1 B5 B4 59.30(14) . . ?
B6 B5 B4 108.81(18) . . ?
B10 B5 B4 108.48(18) . . ?
B9 B5 B4 59.94(15) . . ?
C1 B5 H5 124.1 . . ?
B6 B5 H5 121.1 . . ?
B10 B5 H5 122.1 . . ?
B9 B5 H5 122.0 . . ?
B4 B5 H5 121.1 . . ?
C1 B6 B2 58.60(13) . . ?
C1 B6 B11 104.84(17) . . ?
B2 B6 B11 59.65(15) . . ?
C1 B6 B10 105.17(17) . . ?
B2 B6 B10 107.84(19) . . ?
B11 B6 B10 60.29(15) . . ?
C1 B6 B5 58.66(14) . . ?
B2 B6 B5 107.44(17) . . ?
B11 B6 B5 107.98(18) . . ?
B10 B6 B5 60.08(15) . . ?
C1 B6 H6 124.5 . . ?
B2 B6 H6 121.9 . . ?
B11 B6 H6 122.3 . . ?
B10 B6 H6 122.1 . . ?
B5 B6 H6 121.7 . . ?
C7 B8 B3 58.79(15) . . ?
C7 B8 B4 105.34(18) . . ?
B3 B8 B4 59.87(17) . . ?
C7 B8 B12 58.98(14) . . ?
B3 B8 B12 107.67(17) . . ?
B4 B8 B12 107.88(18) . . ?
C7 B8 B9 105.42(17) . . ?
B3 B8 B9 107.68(19) . . ?
B4 B8 B9 59.93(16) . . ?
B12 B8 B9 59.99(15) . . ?
C7 B8 H8 124.1 . . ?
B3 B8 H8 121.8 . . ?
B4 B8 H8 122.3 . . ?
B12 B8 H8 121.6 . . ?
B9 B8 H8 122.3 . . ?
B4 B9 B5 60.07(15) . . ?
B4 B9 B12 107.51(18) . . ?
B5 B9 B12 107.03(18) . . ?
B4 B9 B8 59.66(16) . . ?
B5 B9 B8 107.26(18) . . ?
B12 B9 B8 59.79(15) . . ?
B4 B9 B10 108.00(18) . . ?
B5 B9 B10 59.75(15) . . ?
B12 B9 B10 59.59(15) . . ?
B8 B9 B10 107.50(18) . . ?
B4 B9 H9 121.7 . . ?
B5 B9 H9 122.2 . . ?
B12 B9 H9 122.3 . . ?
B8 B9 H9 122.1 . . ?
B10 B9 H9 121.9 . . ?
B6 B10 B12 107.70(18) . . ?
B6 B10 B5 60.03(15) . . ?
B12 B10 B5 107.30(17) . . ?
B6 B10 B11 59.69(15) . . ?
B12 B10 B11 60.04(15) . . ?
B5 B10 B11 107.46(18) . . ?
B6 B10 B9 108.11(17) . . ?
B12 B10 B9 59.93(14) . . ?
B5 B10 B9 59.75(14) . . ?
B11 B10 B9 108.07(17) . . ?
B6 B10 H10 121.7 . . ?
B12 B10 H10 122.0 . . ?
B5 B10 H10 122.2 . . ?
B11 B10 H10 121.9 . . ?
B9 B10 H10 121.6 . . ?
C7 B11 B2 58.68(14) . . ?
C7 B11 B6 105.24(17) . . ?
B2 B11 B6 60.02(15) . . ?
C7 B11 B12 59.00(14) . . ?
B2 B11 B12 107.73(17) . . ?
B6 B11 B12 107.83(18) . . ?
C7 B11 B10 105.34(17) . . ?
B2 B11 B10 107.93(18) . . ?
B6 B11 B10 60.03(15) . . ?
B12 B11 B10 59.86(15) . . ?
C7 B11 H11 124.2 . . ?
B2 B11 H11 121.7 . . ?
B6 B11 H11 122.3 . . ?
B12 B11 H11 121.7 . . ?
B10 B11 H11 122.2 . . ?
C7 B12 B10 105.38(18) . . ?
C7 B12 B8 58.90(14) . . ?
B10 B12 B8 108.55(18) . . ?
C7 B12 B11 58.83(14) . . ?
B10 B12 B11 60.10(15) . . ?
B8 B12 B11 108.17(18) . . ?
C7 B12 B9 105.54(17) . . ?
B10 B12 B9 60.48(15) . . ?
B8 B12 B9 60.22(15) . . ?
B11 B12 B9 108.56(18) . . ?
C7 B12 H12 124.3 . . ?
B10 B12 H12 121.9 . . ?
B8 B12 H12 121.3 . . ?
B11 B12 H12 121.4 . . ?
B9 B12 H12 121.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
B3 C1 C13 C14 -80.5(3) . . . . ?
B2 C1 C13 C14 -152.4(2) . . . . ?
B5 C1 C13 C14 66.0(3) . . . . ?
B6 C1 C13 C14 137.8(2) . . . . ?
B4 C1 C13 C14 -7.7(3) . . . . ?
C1 C13 C14 C19 -89.2(3) . . . . ?
C1 C13 C14 C15 91.8(3) . . . . ?
C19 C14 C15 C16 0.8(4) . . . . ?
C13 C14 C15 C16 179.8(2) . . . . ?
C14 C15 C16 C17 -0.7(4) . . . . ?
C15 C16 C17 C18 0.3(4) . . . . ?
C15 C16 C17 I1 -178.98(18) . . . . ?
C16 C17 C18 C19 0.0(4) . . . . ?
I1 C17 C18 C19 179.31(18) . . . . ?
C17 C18 C19 C14 0.1(4) . . . . ?
C15 C14 C19 C18 -0.5(4) . . . . ?
C13 C14 C19 C18 -179.5(2) . . . . ?
C20 C7 B2 C1 -149.6(2) . . . . ?
B3 C7 B2 C1 -40.02(16) . . . . ?
B11 C7 B2 C1 101.53(18) . . . . ?
B8 C7 B2 C1 -3.5(2) . . . . ?
B12 C7 B2 C1 64.8(2) . . . . ?
C20 C7 B2 B11 108.9(2) . . . . ?
B3 C7 B2 B11 -141.55(19) . . . . ?
B8 C7 B2 B11 -105.1(2) . . . . ?
B12 C7 B2 B11 -36.76(17) . . . . ?
C20 C7 B2 B6 148.7(2) . . . . ?
B3 C7 B2 B6 -101.71(19) . . . . ?
B11 C7 B2 B6 39.84(16) . . . . ?
B8 C7 B2 B6 -65.2(2) . . . . ?
B12 C7 B2 B6 3.1(2) . . . . ?
C20 C7 B2 B3 -109.6(2) . . . . ?
B11 C7 B2 B3 141.55(19) . . . . ?
B8 C7 B2 B3 36.49(18) . . . . ?
B12 C7 B2 B3 104.8(2) . . . . ?
C13 C1 B2 C7 150.7(2) . . . . ?
B3 C1 B2 C7 40.33(16) . . . . ?
B5 C1 B2 C7 -64.9(2) . . . . ?
B6 C1 B2 C7 -101.55(18) . . . . ?
B4 C1 B2 C7 3.5(2) . . . . ?
C13 C1 B2 B11 -147.7(2) . . . . ?
B3 C1 B2 B11 102.0(2) . . . . ?
B5 C1 B2 B11 -3.3(2) . . . . ?
B6 C1 B2 B11 -39.90(17) . . . . ?
B4 C1 B2 B11 65.1(2) . . . . ?
C13 C1 B2 B6 -107.8(2) . . . . ?
B3 C1 B2 B6 141.88(19) . . . . ?
B5 C1 B2 B6 36.65(18) . . . . ?
B4 C1 B2 B6 105.0(2) . . . . ?
C13 C1 B2 B3 110.4(2) . . . . ?
B5 C1 B2 B3 -105.2(2) . . . . ?
B6 C1 B2 B3 -141.88(19) . . . . ?
B4 C1 B2 B3 -36.87(18) . . . . ?
C13 C1 B3 C7 -146.44(19) . . . . ?
B2 C1 B3 C7 -40.11(16) . . . . ?
B5 C1 B3 C7 64.8(2) . . . . ?
B6 C1 B3 C7 -3.7(2) . . . . ?
B4 C1 B3 C7 101.4(2) . . . . ?
C13 C1 B3 B4 112.2(2) . . . . ?
B2 C1 B3 B4 -141.51(19) . . . . ?
B5 C1 B3 B4 -36.64(18) . . . . ?
B6 C1 B3 B4 -105.1(2) . . . . ?
C13 C1 B3 B8 152.16(19) . . . . ?
B2 C1 B3 B8 -101.51(19) . . . . ?
B5 C1 B3 B8 3.4(2) . . . . ?
B6 C1 B3 B8 -65.1(2) . . . . ?
B4 C1 B3 B8 40.00(17) . . . . ?
C13 C1 B3 B2 -106.3(2) . . . . ?
B5 C1 B3 B2 104.9(2) . . . . ?
B6 C1 B3 B2 36.44(18) . . . . ?
B4 C1 B3 B2 141.51(19) . . . . ?
C20 C7 B3 C1 149.8(2) . . . . ?
B2 C7 B3 C1 40.32(16) . . . . ?
B11 C7 B3 C1 3.7(2) . . . . ?
B8 C7 B3 C1 -101.5(2) . . . . ?
B12 C7 B3 C1 -64.6(2) . . . . ?
C20 C7 B3 B4 -148.2(2) . . . . ?
B2 C7 B3 B4 102.29(19) . . . . ?
B11 C7 B3 B4 65.7(2) . . . . ?
B8 C7 B3 B4 -39.56(17) . . . . ?
B12 C7 B3 B4 -2.6(2) . . . . ?
C20 C7 B3 B8 -108.7(2) . . . . ?
B2 C7 B3 B8 141.85(19) . . . . ?
B11 C7 B3 B8 105.2(2) . . . . ?
B12 C7 B3 B8 36.97(18) . . . . ?
C20 C7 B3 B2 109.5(2) . . . . ?
B11 C7 B3 B2 -36.61(18) . . . . ?
B8 C7 B3 B2 -141.85(19) . . . . ?
B12 C7 B3 B2 -104.9(2) . . . . ?
C7 B2 B3 C1 -132.43(19) . . . . ?
B11 B2 B3 C1 -98.0(2) . . . . ?
B6 B2 B3 C1 -34.09(17) . . . . ?
C1 B2 B3 C7 132.43(19) . . . . ?
B11 B2 B3 C7 34.43(17) . . . . ?
B6 B2 B3 C7 98.3(2) . . . . ?
C7 B2 B3 B4 -97.8(2) . . . . ?
C1 B2 B3 B4 34.63(18) . . . . ?
B11 B2 B3 B4 -63.4(2) . . . . ?
B6 B2 B3 B4 0.5(3) . . . . ?
C7 B2 B3 B8 -33.97(18) . . . . ?
C1 B2 B3 B8 98.5(2) . . . . ?
B11 B2 B3 B8 0.5(3) . . . . ?
B6 B2 B3 B8 64.4(2) . . . . ?
C13 C1 B4 B3 -108.1(2) . . . . ?
B2 C1 B4 B3 37.27(18) . . . . ?
B5 C1 B4 B3 141.62(19) . . . . ?
B6 C1 B4 B3 105.4(2) . . . . ?
C13 C1 B4 B8 -147.5(2) . . . . ?
B3 C1 B4 B8 -39.44(17) . . . . ?
B2 C1 B4 B8 -2.2(2) . . . . ?
B5 C1 B4 B8 102.18(19) . . . . ?
B6 C1 B4 B8 66.0(2) . . . . ?
C13 C1 B4 B9 149.8(2) . . . . ?
B3 C1 B4 B9 -102.2(2) . . . . ?
B2 C1 B4 B9 -64.9(2) . . . . ?
B5 C1 B4 B9 39.46(17) . . . . ?
B6 C1 B4 B9 3.2(2) . . . . ?
C13 C1 B4 B5 110.3(2) . . . . ?
B3 C1 B4 B5 -141.62(19) . . . . ?
B2 C1 B4 B5 -104.4(2) . . . . ?
B6 C1 B4 B5 -36.23(18) . . . . ?
C7 B3 B4 C1 -95.57(17) . . . . ?
B8 B3 B4 C1 -134.70(17) . . . . ?
B2 B3 B4 C1 -34.17(17) . . . . ?
C1 B3 B4 B8 134.70(17) . . . . ?
C7 B3 B4 B8 39.13(16) . . . . ?
B2 B3 B4 B8 100.5(2) . . . . ?
C1 B3 B4 B9 96.86(19) . . . . ?
C7 B3 B4 B9 1.3(2) . . . . ?
B8 B3 B4 B9 -37.83(17) . . . . ?
B2 B3 B4 B9 62.7(2) . . . . ?
C1 B3 B4 B5 33.63(17) . . . . ?
C7 B3 B4 B5 -61.9(2) . . . . ?
B8 B3 B4 B5 -101.07(19) . . . . ?
B2 B3 B4 B5 -0.5(3) . . . . ?
C13 C1 B5 B6 106.2(2) . . . . ?
B3 C1 B5 B6 -105.6(2) . . . . ?
B2 C1 B5 B6 -36.50(18) . . . . ?
B4 C1 B5 B6 -142.20(19) . . . . ?
C13 C1 B5 B10 145.8(2) . . . . ?
B3 C1 B5 B10 -66.0(2) . . . . ?
B2 C1 B5 B10 3.1(2) . . . . ?
B6 C1 B5 B10 39.59(17) . . . . ?
B4 C1 B5 B10 -102.60(19) . . . . ?
C13 C1 B5 B9 -151.18(19) . . . . ?
B3 C1 B5 B9 -3.0(2) . . . . ?
B2 C1 B5 B9 66.1(2) . . . . ?
B6 C1 B5 B9 102.64(19) . . . . ?
B4 C1 B5 B9 -39.56(17) . . . . ?
C13 C1 B5 B4 -111.6(2) . . . . ?
B3 C1 B5 B4 36.56(18) . . . . ?
B2 C1 B5 B4 105.7(2) . . . . ?
B6 C1 B5 B4 142.20(19) . . . . ?
B3 B4 B5 C1 -33.46(17) . . . . ?
B8 B4 B5 C1 -96.5(2) . . . . ?
B9 B4 B5 C1 -134.88(19) . . . . ?
C1 B4 B5 B6 33.80(17) . . . . ?
B3 B4 B5 B6 0.3(3) . . . . ?
B8 B4 B5 B6 -62.7(2) . . . . ?
B9 B4 B5 B6 -101.1(2) . . . . ?
C1 B4 B5 B10 97.39(19) . . . . ?
B3 B4 B5 B10 63.9(2) . . . . ?
B8 B4 B5 B10 0.9(2) . . . . ?
B9 B4 B5 B10 -37.49(18) . . . . ?
C1 B4 B5 B9 134.88(19) . . . . ?
B3 B4 B5 B9 101.4(2) . . . . ?
B8 B4 B5 B9 38.36(18) . . . . ?
C13 C1 B6 B2 106.6(2) . . . . ?
B3 C1 B6 B2 -36.92(19) . . . . ?
B5 C1 B6 B2 -141.53(19) . . . . ?
B4 C1 B6 B2 -105.3(2) . . . . ?
C13 C1 B6 B11 145.8(2) . . . . ?
B3 C1 B6 B11 2.3(2) . . . . ?
B2 C1 B6 B11 39.26(17) . . . . ?
B5 C1 B6 B11 -102.3(2) . . . . ?
B4 C1 B6 B11 -66.0(2) . . . . ?
C13 C1 B6 B10 -151.5(2) . . . . ?
B3 C1 B6 B10 65.0(2) . . . . ?
B2 C1 B6 B10 101.9(2) . . . . ?
B5 C1 B6 B10 -39.61(17) . . . . ?
B4 C1 B6 B10 -3.4(2) . . . . ?
C13 C1 B6 B5 -111.9(2) . . . . ?
B3 C1 B6 B5 104.6(2) . . . . ?
B2 C1 B6 B5 141.53(19) . . . . ?
B4 C1 B6 B5 36.24(18) . . . . ?
C7 B2 B6 C1 95.36(18) . . . . ?
B11 B2 B6 C1 134.85(18) . . . . ?
B3 B2 B6 C1 33.52(17) . . . . ?
C7 B2 B6 B11 -39.49(16) . . . . ?
C1 B2 B6 B11 -134.85(18) . . . . ?
B3 B2 B6 B11 -101.3(2) . . . . ?
C7 B2 B6 B10 -1.9(2) . . . . ?
C1 B2 B6 B10 -97.22(19) . . . . ?
B11 B2 B6 B10 37.63(17) . . . . ?
B3 B2 B6 B10 -63.7(2) . . . . ?
C7 B2 B6 B5 61.5(2) . . . . ?
C1 B2 B6 B5 -33.85(17) . . . . ?
B11 B2 B6 B5 101.0(2) . . . . ?
B3 B2 B6 B5 -0.3(3) . . . . ?
B10 B5 B6 C1 -134.76(19) . . . . ?
B9 B5 B6 C1 -97.49(19) . . . . ?
B4 B5 B6 C1 -33.83(17) . . . . ?
C1 B5 B6 B2 33.82(17) . . . . ?
B10 B5 B6 B2 -100.9(2) . . . . ?
B9 B5 B6 B2 -63.7(2) . . . . ?
B4 B5 B6 B2 0.0(3) . . . . ?
C1 B5 B6 B11 96.76(19) . . . . ?
B10 B5 B6 B11 -38.00(17) . . . . ?
B9 B5 B6 B11 -0.7(2) . . . . ?
B4 B5 B6 B11 62.9(2) . . . . ?
C1 B5 B6 B10 134.76(19) . . . . ?
B9 B5 B6 B10 37.27(17) . . . . ?
B4 B5 B6 B10 100.9(2) . . . . ?
C20 C7 B8 B3 109.3(2) . . . . ?
B2 C7 B8 B3 -36.85(18) . . . . ?
B11 C7 B8 B3 -104.9(2) . . . . ?
B12 C7 B8 B3 -141.13(19) . . . . ?
C20 C7 B8 B4 148.5(2) . . . . ?
B2 C7 B8 B4 2.4(2) . . . . ?
B3 C7 B8 B4 39.21(17) . . . . ?
B11 C7 B8 B4 -65.7(2) . . . . ?
B12 C7 B8 B4 -101.92(19) . . . . ?
C20 C7 B8 B12 -109.5(2) . . . . ?
B2 C7 B8 B12 104.28(19) . . . . ?
B3 C7 B8 B12 141.13(19) . . . . ?
B11 C7 B8 B12 36.21(18) . . . . ?
C20 C7 B8 B9 -149.1(2) . . . . ?
B2 C7 B8 B9 64.8(2) . . . . ?
B3 C7 B8 B9 101.6(2) . . . . ?
B11 C7 B8 B9 -3.3(3) . . . . ?
B12 C7 B8 B9 -39.52(17) . . . . ?
C1 B3 B8 C7 95.34(18) . . . . ?
B4 B3 B8 C7 135.18(17) . . . . ?
B2 B3 B8 C7 33.58(17) . . . . ?
C1 B3 B8 B4 -39.84(17) . . . . ?
C7 B3 B8 B4 -135.18(17) . . . . ?
B2 B3 B8 B4 -101.6(2) . . . . ?
C1 B3 B8 B12 61.0(2) . . . . ?
C7 B3 B8 B12 -34.36(17) . . . . ?
B4 B3 B8 B12 100.8(2) . . . . ?
B2 B3 B8 B12 -0.8(3) . . . . ?
C1 B3 B8 B9 -2.3(2) . . . . ?
C7 B3 B8 B9 -97.66(19) . . . . ?
B4 B3 B8 B9 37.53(17) . . . . ?
B2 B3 B8 B9 -64.1(2) . . . . ?
C1 B4 B8 C7 -0.1(2) . . . . ?
B3 B4 B8 C7 -38.69(16) . . . . ?
B9 B4 B8 C7 99.20(18) . . . . ?
B5 B4 B8 C7 61.0(2) . . . . ?
C1 B4 B8 B3 38.59(15) . . . . ?
B9 B4 B8 B3 137.89(18) . . . . ?
B5 B4 B8 B3 99.72(19) . . . . ?
C1 B4 B8 B12 -61.9(2) . . . . ?
B3 B4 B8 B12 -100.46(19) . . . . ?
B9 B4 B8 B12 37.43(18) . . . . ?
B5 B4 B8 B12 -0.7(3) . . . . ?
C1 B4 B8 B9 -99.30(18) . . . . ?
B3 B4 B8 B9 -137.89(18) . . . . ?
B5 B4 B8 B9 -38.17(17) . . . . ?
C1 B4 B9 B5 -38.76(17) . . . . ?
B3 B4 B9 B5 -99.60(19) . . . . ?
B8 B4 B9 B5 -137.20(19) . . . . ?
C1 B4 B9 B12 61.2(2) . . . . ?
B3 B4 B9 B12 0.3(2) . . . . ?
B8 B4 B9 B12 -37.25(17) . . . . ?
B5 B4 B9 B12 99.94(19) . . . . ?
C1 B4 B9 B8 98.44(19) . . . . ?
B3 B4 B9 B8 37.60(17) . . . . ?
B5 B4 B9 B8 137.20(19) . . . . ?
C1 B4 B9 B10 -1.7(2) . . . . ?
B3 B4 B9 B10 -62.5(2) . . . . ?
B8 B4 B9 B10 -100.15(19) . . . . ?
B5 B4 B9 B10 37.05(17) . . . . ?
C1 B5 B9 B4 39.25(17) . . . . ?
B6 B5 B9 B4 101.43(19) . . . . ?
B10 B5 B9 B4 138.45(19) . . . . ?
C1 B5 B9 B12 -61.5(2) . . . . ?
B6 B5 B9 B12 0.7(2) . . . . ?
B10 B5 B9 B12 37.68(17) . . . . ?
B4 B5 B9 B12 -100.77(19) . . . . ?
C1 B5 B9 B8 1.4(2) . . . . ?
B6 B5 B9 B8 63.5(2) . . . . ?
B10 B5 B9 B8 100.56(19) . . . . ?
B4 B5 B9 B8 -37.88(17) . . . . ?
C1 B5 B9 B10 -99.20(19) . . . . ?
B6 B5 B9 B10 -37.01(17) . . . . ?
B4 B5 B9 B10 -138.45(19) . . . . ?
C7 B8 B9 B4 -99.1(2) . . . . ?
B3 B8 B9 B4 -37.50(17) . . . . ?
B12 B8 B9 B4 -138.09(19) . . . . ?
C7 B8 B9 B5 -61.0(2) . . . . ?
B3 B8 B9 B5 0.6(2) . . . . ?
B4 B8 B9 B5 38.07(17) . . . . ?
B12 B8 B9 B5 -100.02(19) . . . . ?
C7 B8 B9 B12 39.04(17) . . . . ?
B3 B8 B9 B12 100.59(19) . . . . ?
B4 B8 B9 B12 138.09(19) . . . . ?
C7 B8 B9 B10 1.9(2) . . . . ?
B3 B8 B9 B10 63.5(2) . . . . ?
B4 B8 B9 B10 101.00(19) . . . . ?
B12 B8 B9 B10 -37.09(17) . . . . ?
C1 B6 B10 B12 -61.2(2) . . . . ?
B2 B6 B10 B12 0.1(2) . . . . ?
B11 B6 B10 B12 37.45(17) . . . . ?
B5 B6 B10 B12 -100.15(19) . . . . ?
C1 B6 B10 B5 38.93(16) . . . . ?
B2 B6 B10 B5 100.25(19) . . . . ?
B11 B6 B10 B5 137.60(18) . . . . ?
C1 B6 B10 B11 -98.68(18) . . . . ?
B2 B6 B10 B11 -37.35(16) . . . . ?
B5 B6 B10 B11 -137.60(18) . . . . ?
C1 B6 B10 B9 2.1(2) . . . . ?
B2 B6 B10 B9 63.4(2) . . . . ?
B11 B6 B10 B9 100.77(19) . . . . ?
B5 B6 B10 B9 -36.83(17) . . . . ?
C1 B5 B10 B6 -39.26(16) . . . . ?
B9 B5 B10 B6 -138.74(19) . . . . ?
B4 B5 B10 B6 -101.49(19) . . . . ?
C1 B5 B10 B12 61.6(2) . . . . ?
B6 B5 B10 B12 100.84(19) . . . . ?
B9 B5 B10 B12 -37.90(17) . . . . ?
B4 B5 B10 B12 -0.6(2) . . . . ?
C1 B5 B10 B11 -1.7(2) . . . . ?
B6 B5 B10 B11 37.61(17) . . . . ?
B9 B5 B10 B11 -101.13(19) . . . . ?
B4 B5 B10 B11 -63.9(2) . . . . ?
C1 B5 B10 B9 99.47(19) . . . . ?
B6 B5 B10 B9 138.74(19) . . . . ?
B4 B5 B10 B9 37.25(17) . . . . ?
B4 B9 B10 B6 -0.2(2) . . . . ?
B5 B9 B10 B6 36.95(17) . . . . ?
B12 B9 B10 B6 -100.4(2) . . . . ?
B8 B9 B10 B6 -63.2(2) . . . . ?
B4 B9 B10 B12 100.1(2) . . . . ?
B5 B9 B10 B12 137.34(19) . . . . ?
B8 B9 B10 B12 37.18(18) . . . . ?
B4 B9 B10 B5 -37.19(17) . . . . ?
B12 B9 B10 B5 -137.34(19) . . . . ?
B8 B9 B10 B5 -100.2(2) . . . . ?
B4 B9 B10 B11 62.9(2) . . . . ?
B5 B9 B10 B11 100.1(2) . . . . ?
B12 B9 B10 B11 -37.25(17) . . . . ?
B8 B9 B10 B11 -0.1(2) . . . . ?
C20 C7 B11 B2 -109.1(2) . . . . ?
B3 C7 B11 B2 37.04(19) . . . . ?
B8 C7 B11 B2 105.2(2) . . . . ?
B12 C7 B11 B2 141.39(18) . . . . ?
C20 C7 B11 B6 -148.6(2) . . . . ?
B2 C7 B11 B6 -39.47(17) . . . . ?
B3 C7 B11 B6 -2.4(2) . . . . ?
B8 C7 B11 B6 65.7(2) . . . . ?
B12 C7 B11 B6 101.93(19) . . . . ?
C20 C7 B11 B12 109.5(2) . . . . ?
B2 C7 B11 B12 -141.39(18) . . . . ?
B3 C7 B11 B12 -104.4(2) . . . . ?
B8 C7 B11 B12 -36.19(18) . . . . ?
C20 C7 B11 B10 148.9(2) . . . . ?
B2 C7 B11 B10 -101.9(2) . . . . ?
B3 C7 B11 B10 -64.9(2) . . . . ?
B8 C7 B11 B10 3.3(3) . . . . ?
B12 C7 B11 B10 39.46(17) . . . . ?
C1 B2 B11 C7 -95.36(18) . . . . ?
B6 B2 B11 C7 -134.93(18) . . . . ?
B3 B2 B11 C7 -34.11(17) . . . . ?
C7 B2 B11 B6 134.93(18) . . . . ?
C1 B2 B11 B6 39.57(16) . . . . ?
B3 B2 B11 B6 100.8(2) . . . . ?
C7 B2 B11 B12 34.17(16) . . . . ?
C1 B2 B11 B12 -61.2(2) . . . . ?
B6 B2 B11 B12 -100.76(19) . . . . ?
B3 B2 B11 B12 0.1(2) . . . . ?
C7 B2 B11 B10 97.39(19) . . . . ?
C1 B2 B11 B10 2.0(2) . . . . ?
B6 B2 B11 B10 -37.54(17) . . . . ?
B3 B2 B11 B10 63.3(2) . . . . ?
C1 B6 B11 C7 0.1(2) . . . . ?
B2 B6 B11 C7 38.82(16) . . . . ?
B10 B6 B11 C7 -99.17(18) . . . . ?
B5 B6 B11 C7 -61.3(2) . . . . ?
C1 B6 B11 B2 -38.76(16) . . . . ?
B10 B6 B11 B2 -137.99(18) . . . . ?
B5 B6 B11 B2 -100.09(19) . . . . ?
C1 B6 B11 B12 61.8(2) . . . . ?
B2 B6 B11 B12 100.59(18) . . . . ?
B10 B6 B11 B12 -37.40(16) . . . . ?
B5 B6 B11 B12 0.5(2) . . . . ?
C1 B6 B11 B10 99.24(18) . . . . ?
B2 B6 B11 B10 137.99(18) . . . . ?
B5 B6 B11 B10 37.91(16) . . . . ?
B6 B10 B11 C7 99.00(19) . . . . ?
B12 B10 B11 C7 -39.04(17) . . . . ?
B5 B10 B11 C7 61.2(2) . . . . ?
B9 B10 B11 C7 -1.8(2) . . . . ?
B6 B10 B11 B2 37.54(17) . . . . ?
B12 B10 B11 B2 -100.50(19) . . . . ?
B5 B10 B11 B2 -0.2(2) . . . . ?
B9 B10 B11 B2 -63.3(2) . . . . ?
B12 B10 B11 B6 -138.04(18) . . . . ?
B5 B10 B11 B6 -37.76(17) . . . . ?
B9 B10 B11 B6 -100.84(19) . . . . ?
B6 B10 B11 B12 138.04(18) . . . . ?
B5 B10 B11 B12 100.28(19) . . . . ?
B9 B10 B11 B12 37.20(17) . . . . ?
C20 C7 B12 B10 -148.6(2) . . . . ?
B2 C7 B12 B10 -3.0(2) . . . . ?
B3 C7 B12 B10 65.8(2) . . . . ?
B11 C7 B12 B10 -39.58(17) . . . . ?
B8 C7 B12 B10 102.67(19) . . . . ?
C20 C7 B12 B8 108.8(2) . . . . ?
B2 C7 B12 B8 -105.7(2) . . . . ?
B3 C7 B12 B8 -36.87(18) . . . . ?
B11 C7 B12 B8 -142.24(19) . . . . ?
C20 C7 B12 B11 -109.0(2) . . . . ?
B2 C7 B12 B11 36.58(17) . . . . ?
B3 C7 B12 B11 105.4(2) . . . . ?
B8 C7 B12 B11 142.24(19) . . . . ?
C20 C7 B12 B9 148.4(2) . . . . ?
B2 C7 B12 B9 -66.0(2) . . . . ?
B3 C7 B12 B9 2.8(2) . . . . ?
B11 C7 B12 B9 -102.58(19) . . . . ?
B8 C7 B12 B9 39.66(17) . . . . ?
B6 B10 B12 C7 1.7(2) . . . . ?
B5 B10 B12 C7 -61.6(2) . . . . ?
B11 B10 B12 C7 38.96(16) . . . . ?
B9 B10 B12 C7 -99.41(18) . . . . ?
B6 B10 B12 B8 63.5(2) . . . . ?
B5 B10 B12 B8 0.2(2) . . . . ?
B11 B10 B12 B8 100.7(2) . . . . ?
B9 B10 B12 B8 -37.63(18) . . . . ?
B6 B10 B12 B11 -37.29(17) . . . . ?
B5 B10 B12 B11 -100.56(19) . . . . ?
B9 B10 B12 B11 -138.38(18) . . . . ?
B6 B10 B12 B9 101.09(19) . . . . ?
B5 B10 B12 B9 37.82(17) . . . . ?
B11 B10 B12 B9 138.38(18) . . . . ?
B3 B8 B12 C7 34.28(18) . . . . ?
B4 B8 B12 C7 97.5(2) . . . . ?
B9 B8 B12 C7 134.89(19) . . . . ?
C7 B8 B12 B10 -97.1(2) . . . . ?
B3 B8 B12 B10 -62.9(2) . . . . ?
B4 B8 B12 B10 0.3(3) . . . . ?
B9 B8 B12 B10 37.74(18) . . . . ?
C7 B8 B12 B11 -33.46(17) . . . . ?
B3 B8 B12 B11 0.8(3) . . . . ?
B4 B8 B12 B11 64.0(2) . . . . ?
B9 B8 B12 B11 101.43(19) . . . . ?
C7 B8 B12 B9 -134.89(19) . . . . ?
B3 B8 B12 B9 -100.6(2) . . . . ?
B4 B8 B12 B9 -37.40(18) . . . . ?
B2 B11 B12 C7 -34.03(16) . . . . ?
B6 B11 B12 C7 -97.40(18) . . . . ?
B10 B11 B12 C7 -134.88(18) . . . . ?
C7 B11 B12 B10 134.88(18) . . . . ?
B2 B11 B12 B10 100.8(2) . . . . ?
B6 B11 B12 B10 37.48(17) . . . . ?
C7 B11 B12 B8 33.49(17) . . . . ?
B2 B11 B12 B8 -0.5(2) . . . . ?
B6 B11 B12 B8 -63.9(2) . . . . ?
B10 B11 B12 B8 -101.4(2) . . . . ?
C7 B11 B12 B9 97.31(19) . . . . ?
B2 B11 B12 B9 63.3(2) . . . . ?
B6 B11 B12 B9 -0.1(2) . . . . ?
B10 B11 B12 B9 -37.57(17) . . . . ?
B4 B9 B12 C7 -1.8(2) . . . . ?
B5 B9 B12 C7 61.4(2) . . . . ?
B8 B9 B12 C7 -39.02(17) . . . . ?
B10 B9 B12 C7 99.15(19) . . . . ?
B4 B9 B12 B10 -100.98(19) . . . . ?
B5 B9 B12 B10 -37.75(17) . . . . ?
B8 B9 B12 B10 -138.17(19) . . . . ?
B4 B9 B12 B8 37.19(18) . . . . ?
B5 B9 B12 B8 100.4(2) . . . . ?
B10 B9 B12 B8 138.17(19) . . . . ?
B4 B9 B12 B11 -63.6(2) . . . . ?
B5 B9 B12 B11 -0.4(2) . . . . ?
B8 B9 B12 B11 -100.77(19) . . . . ?
B10 B9 B12 B11 37.40(17) . . . . ?

_refine_diff_density_max         1.204
_refine_diff_density_min         -1.441
_refine_diff_density_rms         0.106

####################################################################### 
# 
# 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_s588
_database_code_depnum_ccdc_archive 'CCDC 1507871'
_audit_update_record             
;
2016-11-29 deposited with the CCDC.
2016-12-13 downloaded from the CCDC.
;

_audit_creation_date             2013-02-19T16:09:57-00:00
_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         'C18 H26 B10'
_chemical_formula_sum            'C18 H26 B10'
_chemical_formula_weight         350.49
_chemical_compound_source        'synthesis as described'

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  -p_2yn
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.9556(3)
_cell_length_b                   7.5223(2)
_cell_length_c                   45.0299(9)
_cell_angle_alpha                90
_cell_angle_beta                 92.6080(10)
_cell_angle_gamma                90
_cell_volume                     4045.51(17)
_cell_formula_units_Z            8
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    8689
_cell_measurement_theta_min      0.407
_cell_measurement_theta_max      27.878
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.3
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1472
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.057
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?

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

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_number            41836
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_theta_min         2.13
_diffrn_reflns_theta_max         26
_diffrn_reflns_theta_full        26
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_reflns_number_total             7837
_reflns_number_gt                6791
_reflns_threshold_expression     >2σ(I)

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

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_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)+(0.0640P)²+2.0709P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         7837
_refine_ls_number_parameters     516
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0541
_refine_ls_wR_factor_ref         0.1407
_refine_ls_wR_factor_gt          0.1345
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.425
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.037

#----------------------------------------------------------------------------#
#                   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'

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
C1 C 0.82439(11) 0.13148(18) 0.41745(3) 0.0218(3) Uani 1 1 d . . .
C2 C 0.88455(11) 0.12777(18) 0.45191(3) 0.0214(3) Uani 1 1 d . . .
C13 C 0.83375(13) 0.30552(19) 0.40010(3) 0.0279(3) Uani 1 1 d . . .
H13A H 0.7725 0.3854 0.4057 0.033 Uiso 1 1 calc R . .
H13B H 0.9054 0.3636 0.4063 0.033 Uiso 1 1 calc R . .
C14 C 0.82876(12) 0.28696(19) 0.36658(3) 0.0260(3) Uani 1 1 d . . .
C15 C 0.73663(12) 0.3472(2) 0.34961(3) 0.0295(3) Uani 1 1 d . . .
H15 H 0.6733 0.3922 0.3592 0.035 Uiso 1 1 calc R . .
C16 C 0.73621(12) 0.3422(2) 0.31867(3) 0.0308(3) Uani 1 1 d . . .
H16 H 0.6726 0.3849 0.3074 0.037 Uiso 1 1 calc R . .
C17 C 0.82719(12) 0.2757(2) 0.30388(3) 0.0274(3) Uani 1 1 d . . .
C18 C 0.91869(12) 0.2100(2) 0.32118(3) 0.0297(3) Uani 1 1 d . . .
H18 H 0.9807 0.1598 0.3117 0.036 Uiso 1 1 calc R . .
C19 C 0.91944(12) 0.2177(2) 0.35182(3) 0.0291(3) Uani 1 1 d . . .
H19 H 0.9829 0.175 0.3631 0.035 Uiso 1 1 calc R . .
C20 C 0.82661(12) 0.2831(2) 0.27127(3) 0.0303(3) Uani 1 1 d . . .
H20 H 0.7606 0.3271 0.2613 0.036 Uiso 1 1 calc R . .
C21 C 0.90980(13) 0.2340(2) 0.25435(3) 0.0311(3) Uani 1 1 d . . .
H21 H 0.9738 0.1836 0.2644 0.037 Uiso 1 1 calc R . .
C22 C 0.91351(13) 0.2493(2) 0.22189(3) 0.0294(3) Uani 1 1 d . . .
C23 C 0.83295(13) 0.3418(2) 0.20455(3) 0.0345(4) Uani 1 1 d . . .
H23 H 0.7727 0.3987 0.2138 0.041 Uiso 1 1 calc R . .
C24 C 0.84020(15) 0.3513(2) 0.17399(3) 0.0406(4) Uani 1 1 d . . .
H24 H 0.7851 0.4152 0.1625 0.049 Uiso 1 1 calc R . .
C25 C 0.92690(15) 0.2684(2) 0.16002(3) 0.0401(4) Uani 1 1 d . . .
H25 H 0.9305 0.2736 0.139 0.048 Uiso 1 1 calc R . .
C26 C 1.00801(15) 0.1784(2) 0.17682(4) 0.0395(4) Uani 1 1 d . . .
H26 H 1.068 0.1219 0.1674 0.047 Uiso 1 1 calc R . .
C27 C 1.00193(14) 0.1703(2) 0.20757(3) 0.0352(4) Uani 1 1 d . . .
H27 H 1.0589 0.11 0.219 0.042 Uiso 1 1 calc R . .
C28 C 0.94522(12) 0.29180(19) 0.46362(3) 0.0267(3) Uani 1 1 d . . .
H28A H 0.8908 0.3863 0.467 0.04 Uiso 1 1 calc R . .
H28B H 0.9983 0.332 0.4491 0.04 Uiso 1 1 calc R . .
H28C H 0.9859 0.2633 0.4824 0.04 Uiso 1 1 calc R . .
B3 B 0.74101(12) 0.1392(2) 0.44791(3) 0.0230(3) Uani 1 1 d . . .
H3 H 0.6906 0.2579 0.4541 0.028 Uiso 1 1 calc R . .
B4 B 0.70504(13) 0.0078(2) 0.41622(4) 0.0250(3) Uani 1 1 d . . .
H4 H 0.6298 0.0391 0.4014 0.03 Uiso 1 1 calc R . .
B5 B 0.83031(13) -0.0754(2) 0.40163(3) 0.0237(3) Uani 1 1 d . . .
H5 H 0.8377 -0.1 0.3773 0.028 Uiso 1 1 calc R . .
B6 B 0.94406(12) 0.0081(2) 0.42405(3) 0.0226(3) Uani 1 1 d . . .
H6 H 1.0266 0.0414 0.4146 0.027 Uiso 1 1 calc R . .
B7 B 0.93396(13) -0.0799(2) 0.46025(3) 0.0238(3) Uani 1 1 d . . .
H7 H 1.0105 -0.1068 0.4748 0.029 Uiso 1 1 calc R . .
B8 B 0.80808(13) 0.0010(2) 0.47506(3) 0.0243(3) Uani 1 1 d . . .
H8 H 0.8014 0.0273 0.4994 0.029 Uiso 1 1 calc R . .
B9 B 0.69356(13) -0.0808(2) 0.45269(4) 0.0259(3) Uani 1 1 d . . .
H9 H 0.6105 -0.1101 0.4622 0.031 Uiso 1 1 calc R . .
B10 B 0.74843(13) -0.2143(2) 0.42398(4) 0.0259(3) Uani 1 1 d . . .
H10 H 0.7013 -0.3316 0.4145 0.031 Uiso 1 1 calc R . .
B11 B 0.89810(13) -0.2133(2) 0.42874(3) 0.0238(3) Uani 1 1 d . . .
H11 H 0.9502 -0.3299 0.4224 0.029 Uiso 1 1 calc R . .
B12 B 0.81339(13) -0.2179(2) 0.46042(4) 0.0263(3) Uani 1 1 d . . .
H12 H 0.8096 -0.3381 0.475 0.032 Uiso 1 1 calc R . .
C31 C 0.30236(11) 0.37702(19) 0.41050(3) 0.0242(3) Uani 1 1 d . . .
C32 C 0.38614(11) 0.35517(19) 0.44125(3) 0.0253(3) Uani 1 1 d . . .
C43 C 0.28358(13) 0.2132(2) 0.39058(3) 0.0312(3) Uani 1 1 d . . .
H43A H 0.3334 0.1169 0.3983 0.037 Uiso 1 1 calc R . .
H43B H 0.2055 0.1725 0.3924 0.037 Uiso 1 1 calc R . .
C44 C 0.30361(12) 0.23794(19) 0.35795(3) 0.0279(3) Uani 1 1 d . . .
C45 C 0.39860(13) 0.1680(2) 0.34566(4) 0.0344(4) Uani 1 1 d . . .
H45 H 0.4544 0.112 0.3581 0.041 Uiso 1 1 calc R . .
C46 C 0.41227(15) 0.1796(2) 0.31514(4) 0.0444(4) Uani 1 1 d . . .
H46 H 0.4772 0.1308 0.3069 0.053 Uiso 1 1 calc R . .
C47 C 0.33019(17) 0.2635(2) 0.29643(4) 0.0458(5) Uani 1 1 d D . .
C48 C 0.23733(16) 0.3334(2) 0.30925(4) 0.0447(4) Uani 1 1 d . . .
H48 H 0.1816 0.3913 0.297 0.054 Uiso 1 1 calc R . .
C49 C 0.22378(14) 0.3214(2) 0.33921(4) 0.0378(4) Uani 1 1 d . . .
H49 H 0.1588 0.3707 0.3474 0.045 Uiso 1 1 calc R . .
C50A C 0.33256(19) 0.2832(3) 0.26379(4) 0.0315(6) Uani 0.780(6) 1 d PD . PA1
H50A H 0.2692 0.3346 0.2536 0.038 Uiso 0.780(6) 1 calc PR . PA1
C50B C 0.3931(7) 0.2348(13) 0.26682(19) 0.048(3) Uiso 0.220(6) 1 d PD . PA2
H50B H 0.4608 0.1683 0.2677 0.058 Uiso 0.220(6) 1 calc PR . PA2
C51A C 0.41868(19) 0.2330(3) 0.24773(5) 0.0335(7) Uani 0.780(6) 1 d P . PA1
H51A H 0.4817 0.1798 0.2578 0.04 Uiso 0.780(6) 1 calc PR . PA1
C51B C 0.3584(7) 0.2951(11) 0.24245(18) 0.036(2) Uiso 0.220(6) 1 d P . PA2
H51B H 0.2924 0.3656 0.2412 0.043 Uiso 0.220(6) 1 calc PR . PA2
C52 C 0.42088(16) 0.2564(2) 0.21468(4) 0.0420(4) Uani 1 1 d . . .
C53 C 0.51616(15) 0.1926(2) 0.20211(4) 0.0416(4) Uani 1 1 d . . .
H53 H 0.5744 0.1435 0.2146 0.05 Uiso 1 1 calc R . .
C54 C 0.52873(14) 0.1985(2) 0.17187(4) 0.0396(4) Uani 1 1 d . . .
H54 H 0.595 0.1529 0.1638 0.048 Uiso 1 1 calc R . .
C55 C 0.44582(14) 0.2701(2) 0.15320(4) 0.0373(4) Uani 1 1 d . . .
H55 H 0.4543 0.2736 0.1323 0.045 Uiso 1 1 calc R . .
C56 C 0.35000(15) 0.3367(2) 0.16532(4) 0.0426(4) Uani 1 1 d . . .
H56 H 0.2925 0.3873 0.1527 0.051 Uiso 1 1 calc R . .
C57 C 0.33771(16) 0.3298(2) 0.19587(4) 0.0468(4) Uani 1 1 d . . .
H57 H 0.2717 0.3758 0.204 0.056 Uiso 1 1 calc R . .
C58 C 0.44165(13) 0.1785(2) 0.44790(4) 0.0350(4) Uani 1 1 d . . .
H58A H 0.3842 0.0873 0.4502 0.052 Uiso 1 1 calc R . .
H58B H 0.4883 0.1877 0.4663 0.052 Uiso 1 1 calc R . .
H58C H 0.4885 0.1457 0.4315 0.052 Uiso 1 1 calc R . .
B33 B 0.43097(13) 0.4792(2) 0.41188(4) 0.0263(3) Uani 1 1 d . . .
H33 H 0.5014 0.4397 0.3977 0.032 Uiso 1 1 calc R . .
B34 B 0.30949(13) 0.5891(2) 0.39704(4) 0.0259(3) Uani 1 1 d . . .
H34 H 0.2999 0.6251 0.3729 0.031 Uiso 1 1 calc R . .
B35 B 0.19386(13) 0.5162(2) 0.41728(4) 0.0265(3) Uani 1 1 d . . .
H35 H 0.1081 0.5033 0.4064 0.032 Uiso 1 1 calc R . .
B36 B 0.24368(13) 0.3642(2) 0.44477(4) 0.0259(3) Uani 1 1 d . . .
H36 H 0.1918 0.2496 0.4521 0.031 Uiso 1 1 calc R . .
B37 B 0.45370(13) 0.5493(2) 0.44928(4) 0.0281(3) Uani 1 1 d . . .
H37 H 0.5402 0.5584 0.4598 0.034 Uiso 1 1 calc R . .
B38 B 0.40419(14) 0.7027(2) 0.42177(4) 0.0265(3) Uani 1 1 d . . .
H38 H 0.4574 0.8147 0.4141 0.032 Uiso 1 1 calc R . .
B39 B 0.25647(14) 0.7261(2) 0.42532(4) 0.0284(3) Uani 1 1 d . . .
H39 H 0.212 0.8541 0.4201 0.034 Uiso 1 1 calc R . .
B40 B 0.21538(14) 0.5857(2) 0.45484(4) 0.0285(4) Uani 1 1 d . . .
H40 H 0.1439 0.6204 0.469 0.034 Uiso 1 1 calc R . .
B41 B 0.33760(14) 0.4776(2) 0.46965(4) 0.0278(3) Uani 1 1 d . . .
H41 H 0.3474 0.4393 0.4937 0.033 Uiso 1 1 calc R . .
B42 B 0.34611(14) 0.7017(2) 0.45773(4) 0.0290(4) Uani 1 1 d . . .
H42 H 0.3611 0.8134 0.4739 0.035 Uiso 1 1 calc R . .



#----------------------------------------------------------------------------#
#                   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
C1 C13 1.5312(19) . yes
C1 C2 1.6808(17) . yes
C1 B4 1.702(2) . yes
C1 B5 1.714(2) . yes
C1 B6 1.720(2) . yes
C1 B3 1.7329(19) . yes
C2 C28 1.5138(19) . yes
C2 B7 1.706(2) . yes
C2 B8 1.708(2) . yes
C2 B3 1.7195(19) . yes
C2 B6 1.7239(19) . yes
C13 C14 1.5143(18) . yes
C13 H13A 0.99 . ?
C13 H13B 0.99 . ?
C14 C15 1.388(2) . ?
C14 C19 1.398(2) . ?
C15 C16 1.393(2) . ?
C15 H15 0.95 . ?
C16 C17 1.394(2) . ?
C16 H16 0.95 . ?
C17 C18 1.404(2) . ?
C17 C20 1.4692(19) . ?
C18 C19 1.381(2) . ?
C18 H18 0.95 . ?
C19 H19 0.95 . ?
C20 C21 1.332(2) . ?
C20 H20 0.95 . ?
C21 C22 1.4690(19) . ?
C21 H21 0.95 . ?
C22 C27 1.396(2) . ?
C22 C23 1.398(2) . ?
C23 C24 1.384(2) . ?
C23 H23 0.95 . ?
C24 C25 1.385(2) . ?
C24 H24 0.95 . ?
C25 C26 1.380(2) . ?
C25 H25 0.95 . ?
C26 C27 1.391(2) . ?
C26 H26 0.95 . ?
C27 H27 0.95 . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
B3 B9 1.766(2) . ?
B3 B8 1.769(2) . ?
B3 B4 1.772(2) . ?
B3 H3 1.12 . ?
B4 B5 1.777(2) . ?
B4 B10 1.779(2) . ?
B4 B9 1.783(2) . ?
B4 H4 1.12 . ?
B5 B11 1.770(2) . ?
B5 B6 1.772(2) . ?
B5 B10 1.775(2) . ?
B5 H5 1.12 . ?
B6 B7 1.769(2) . ?
B6 B11 1.769(2) . ?
B6 H6 1.12 . ?
B7 B11 1.774(2) . ?
B7 B12 1.777(2) . ?
B7 B8 1.781(2) . ?
B7 H7 1.12 . ?
B8 B9 1.773(2) . ?
B8 B12 1.776(2) . ?
B8 H8 1.12 . ?
B9 B10 1.785(2) . ?
B9 B12 1.787(2) . ?
B9 H9 1.12 . ?
B10 B12 1.783(2) . ?
B10 B11 1.793(2) . ?
B10 H10 1.12 . ?
B11 B12 1.787(2) . ?
B11 H11 1.12 . ?
B12 H12 1.12 . ?
C31 C43 1.535(2) . ?
C31 C32 1.6798(19) . ?
C31 B35 1.705(2) . ?
C31 B34 1.710(2) . ?
C31 B33 1.718(2) . ?
C31 B36 1.727(2) . ?
C32 C58 1.510(2) . ?
C32 B41 1.699(2) . ?
C32 B37 1.700(2) . ?
C32 B36 1.719(2) . ?
C32 B33 1.724(2) . ?
C43 C44 1.511(2) . ?
C43 H43A 0.99 . ?
C43 H43B 0.99 . ?
C44 C45 1.389(2) . ?
C44 C49 1.394(2) . ?
C45 C46 1.394(2) . ?
C45 H45 0.95 . ?
C46 C47 1.413(3) . ?
C46 H46 0.95 . ?
C47 C48 1.379(3) . ?
C47 C50A 1.479(3) . ?
C47 C50B 1.575(7) . ?
C48 C49 1.369(2) . ?
C48 H48 0.95 . ?
C49 H49 0.95 . ?
C50A C51A 1.339(4) . ?
C50A H50A 0.95 . ?
C50B C51B 1.242(14) . ?
C50B H50B 0.95 . ?
C51A C52 1.500(3) . ?
C51A H51A 0.95 . ?
C51B C52 1.514(8) . ?
C51B H51B 0.95 . ?
C52 C53 1.381(3) . ?
C52 C57 1.391(3) . ?
C53 C54 1.378(2) . ?
C53 H53 0.95 . ?
C54 C55 1.380(2) . ?
C54 H54 0.95 . ?
C55 C56 1.385(2) . ?
C55 H55 0.95 . ?
C56 C57 1.391(3) . ?
C56 H56 0.95 . ?
C57 H57 0.95 . ?
C58 H58A 0.98 . ?
C58 H58B 0.98 . ?
C58 H58C 0.98 . ?
B33 B38 1.772(2) . ?
B33 B37 1.774(2) . ?
B33 B34 1.775(2) . ?
B33 H33 1.12 . ?
B34 B38 1.771(2) . ?
B34 B35 1.777(2) . ?
B34 B39 1.777(2) . ?
B34 H34 1.12 . ?
B35 B36 1.768(2) . ?
B35 B39 1.778(2) . ?
B35 B40 1.778(2) . ?
B35 H35 1.12 . ?
B36 B40 1.763(2) . ?
B36 B41 1.769(2) . ?
B36 H36 1.12 . ?
B37 B38 1.775(2) . ?
B37 B42 1.777(2) . ?
B37 B41 1.782(2) . ?
B37 H37 1.12 . ?
B38 B39 1.789(2) . ?
B38 B42 1.791(2) . ?
B38 H38 1.12 . ?
B39 B42 1.780(2) . ?
B39 B40 1.784(2) . ?
B39 H39 1.12 . ?
B40 B41 1.776(2) . ?
B40 B42 1.790(2) . ?
B40 H40 1.12 . ?
B41 B42 1.773(2) . ?
B41 H41 1.12 . ?
B42 H42 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
C13 C1 C2 116.56(11) . . ?
C13 C1 B4 122.10(11) . . ?
C2 C1 B4 110.10(10) . . ?
C13 C1 B5 123.98(11) . . ?
C2 C1 B5 110.15(10) . . ?
B4 C1 B5 62.65(9) . . ?
C13 C1 B6 118.05(11) . . ?
C2 C1 B6 60.90(8) . . ?
B4 C1 B6 113.57(11) . . ?
B5 C1 B6 62.10(9) . . ?
C13 C1 B3 115.68(11) . . ?
C2 C1 B3 60.47(8) . . ?
B4 C1 B3 62.12(9) . . ?
B5 C1 B3 113.28(11) . . ?
B6 C1 B3 112.65(10) . . ?
C28 C2 C1 119.08(11) . . ?
C28 C2 B7 120.94(11) . . ?
C1 C2 B7 110.35(10) . . ?
C28 C2 B8 120.24(11) . . ?
C1 C2 B8 110.75(10) . . ?
B7 C2 B8 62.88(9) . . ?
C28 C2 B3 117.13(11) . . ?
C1 C2 B3 61.27(8) . . ?
B7 C2 B3 113.75(11) . . ?
B8 C2 B3 62.13(8) . . ?
C28 C2 B6 118.17(11) . . ?
C1 C2 B6 60.67(8) . . ?
B7 C2 B6 62.07(9) . . ?
B8 C2 B6 113.74(11) . . ?
B3 C2 B6 113.12(10) . . ?
C14 C13 C1 115.42(12) . . ?
C14 C13 H13A 108.4 . . ?
C1 C13 H13A 108.4 . . ?
C14 C13 H13B 108.4 . . ?
C1 C13 H13B 108.4 . . ?
H13A C13 H13B 107.5 . . ?
C15 C14 C19 118.25(13) . . ?
C15 C14 C13 120.86(13) . . ?
C19 C14 C13 120.80(13) . . ?
C14 C15 C16 120.55(13) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C15 C16 C17 121.34(13) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 H16 119.3 . . ?
C16 C17 C18 117.82(13) . . ?
C16 C17 C20 119.71(13) . . ?
C18 C17 C20 122.41(13) . . ?
C19 C18 C17 120.61(13) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C14 121.39(13) . . ?
C18 C19 H19 119.3 . . ?
C14 C19 H19 119.3 . . ?
C21 C20 C17 126.26(14) . . ?
C21 C20 H20 116.9 . . ?
C17 C20 H20 116.9 . . ?
C20 C21 C22 127.20(14) . . ?
C20 C21 H21 116.4 . . ?
C22 C21 H21 116.4 . . ?
C27 C22 C23 118.11(14) . . ?
C27 C22 C21 118.96(14) . . ?
C23 C22 C21 122.93(14) . . ?
C24 C23 C22 120.53(15) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C25 120.70(16) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?
C26 C25 C24 119.57(15) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C25 C26 C27 119.98(15) . . ?
C25 C26 H26 120 . . ?
C27 C26 H26 120 . . ?
C26 C27 C22 121.07(15) . . ?
C26 C27 H27 119.5 . . ?
C22 C27 H27 119.5 . . ?
C2 C28 H28A 109.5 . . ?
C2 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C2 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C2 B3 C1 58.27(8) . . ?
C2 B3 B9 105.38(11) . . ?
C1 B3 B9 105.36(11) . . ?
C2 B3 B8 58.62(8) . . ?
C1 B3 B8 105.58(10) . . ?
B9 B3 B8 60.21(9) . . ?
C2 B3 B4 105.13(10) . . ?
C1 B3 B4 58.10(8) . . ?
B9 B3 B4 60.53(9) . . ?
B8 B3 B4 108.33(11) . . ?
C2 B3 H3 124 . . ?
C1 B3 H3 124.1 . . ?
B9 B3 H3 122.5 . . ?
B8 B3 H3 121.9 . . ?
B4 B3 H3 122.1 . . ?
C1 B4 B3 59.79(8) . . ?
C1 B4 B5 59.01(8) . . ?
B3 B4 B5 108.45(11) . . ?
C1 B4 B10 105.69(10) . . ?
B3 B4 B10 107.92(11) . . ?
B5 B4 B10 59.90(9) . . ?
C1 B4 B9 105.90(10) . . ?
B3 B4 B9 59.55(9) . . ?
B5 B4 B9 108.09(11) . . ?
B10 B4 B9 60.16(9) . . ?
C1 B4 H4 123.6 . . ?
B3 B4 H4 121.4 . . ?
B5 B4 H4 121.5 . . ?
B10 B4 H4 122.3 . . ?
B9 B4 H4 122.2 . . ?
C1 B5 B11 105.77(10) . . ?
C1 B5 B6 59.10(8) . . ?
B11 B5 B6 59.94(9) . . ?
C1 B5 B10 105.33(10) . . ?
B11 B5 B10 60.75(9) . . ?
B6 B5 B10 108.32(11) . . ?
C1 B5 B4 58.34(8) . . ?
B11 B5 B4 108.58(11) . . ?
B6 B5 B4 107.61(11) . . ?
B10 B5 B4 60.11(9) . . ?
C1 B5 H5 124.3 . . ?
B11 B5 H5 121.7 . . ?
B6 B5 H5 121.6 . . ?
B10 B5 H5 121.9 . . ?
B4 B5 H5 121.7 . . ?
C1 B6 C2 58.42(8) . . ?
C1 B6 B7 105.68(10) . . ?
C2 B6 B7 58.46(8) . . ?
C1 B6 B11 105.56(10) . . ?
C2 B6 B11 105.31(10) . . ?
B7 B6 B11 60.21(9) . . ?
C1 B6 B5 58.80(8) . . ?
C2 B6 B5 105.57(10) . . ?
B7 B6 B5 108.05(11) . . ?
B11 B6 B5 59.99(9) . . ?
C1 B6 H6 123.6 . . ?
C2 B6 H6 123.9 . . ?
B7 B6 H6 122.1 . . ?
B11 B6 H6 122.7 . . ?
B5 B6 H6 122.1 . . ?
C2 B7 B6 59.46(8) . . ?
C2 B7 B11 105.86(10) . . ?
B6 B7 B11 59.92(9) . . ?
C2 B7 B12 105.26(10) . . ?
B6 B7 B12 108.18(11) . . ?
B11 B7 B12 60.42(9) . . ?
C2 B7 B8 58.62(8) . . ?
B6 B7 B8 108.15(11) . . ?
B11 B7 B8 108.37(11) . . ?
B12 B7 B8 59.91(9) . . ?
C2 B7 H7 124.1 . . ?
B6 B7 H7 121.3 . . ?
B11 B7 H7 121.9 . . ?
B12 B7 H7 122.2 . . ?
B8 B7 H7 121.6 . . ?
C2 B8 B3 59.25(8) . . ?
C2 B8 B9 105.56(11) . . ?
B3 B8 B9 59.81(9) . . ?
C2 B8 B12 105.18(10) . . ?
B3 B8 B12 108.12(11) . . ?
B9 B8 B12 60.45(9) . . ?
C2 B8 B7 58.50(8) . . ?
B3 B8 B7 107.84(10) . . ?
B9 B8 B7 108.21(11) . . ?
B12 B8 B7 59.93(9) . . ?
C2 B8 H8 124.2 . . ?
B3 B8 H8 121.5 . . ?
B9 B8 H8 122 . . ?
B12 B8 H8 122.1 . . ?
B7 B8 H8 121.7 . . ?
B3 B9 B8 59.98(9) . . ?
B3 B9 B4 59.92(9) . . ?
B8 B9 B4 107.67(11) . . ?
B3 B9 B10 107.93(11) . . ?
B8 B9 B10 107.88(11) . . ?
B4 B9 B10 59.80(9) . . ?
B3 B9 B12 107.79(11) . . ?
B8 B9 B12 59.88(9) . . ?
B4 B9 B12 107.48(11) . . ?
B10 B9 B12 59.90(9) . . ?
B3 B9 H9 121.7 . . ?
B8 B9 H9 121.8 . . ?
B4 B9 H9 122 . . ?
B10 B9 H9 121.8 . . ?
B12 B9 H9 122 . . ?
B5 B10 B4 59.98(9) . . ?
B5 B10 B12 107.60(11) . . ?
B4 B10 B12 107.82(11) . . ?
B5 B10 B9 108.06(11) . . ?
B4 B10 B9 60.04(9) . . ?
B12 B10 B9 60.08(9) . . ?
B5 B10 B11 59.49(9) . . ?
B4 B10 B11 107.48(11) . . ?
B12 B10 B11 59.96(9) . . ?
B9 B10 B11 107.98(11) . . ?
B5 B10 H10 121.9 . . ?
B4 B10 H10 121.9 . . ?
B12 B10 H10 121.8 . . ?
B9 B10 H10 121.5 . . ?
B11 B10 H10 122 . . ?
B6 B11 B5 60.07(9) . . ?
B6 B11 B7 59.87(9) . . ?
B5 B11 B7 107.85(11) . . ?
B6 B11 B12 107.70(11) . . ?
B5 B11 B12 107.67(11) . . ?
B7 B11 B12 59.86(9) . . ?
B6 B11 B10 107.65(11) . . ?
B5 B11 B10 59.76(9) . . ?
B7 B11 B10 107.55(11) . . ?
B12 B11 B10 59.77(9) . . ?
B6 B11 H11 121.8 . . ?
B5 B11 H11 121.8 . . ?
B7 B11 H11 121.9 . . ?
B12 B11 H11 121.9 . . ?
B10 B11 H11 122.1 . . ?
B8 B12 B7 60.16(9) . . ?
B8 B12 B10 107.80(11) . . ?
B7 B12 B10 107.85(11) . . ?
B8 B12 B9 59.67(9) . . ?
B7 B12 B9 107.78(11) . . ?
B10 B12 B9 60.01(9) . . ?
B8 B12 B11 108.02(11) . . ?
B7 B12 B11 59.73(9) . . ?
B10 B12 B11 60.28(9) . . ?
B9 B12 B11 108.18(11) . . ?
B8 B12 H12 121.8 . . ?
B7 B12 H12 121.9 . . ?
B10 B12 H12 121.7 . . ?
B9 B12 H12 121.8 . . ?
B11 B12 H12 121.6 . . ?
C43 C31 C32 117.97(12) . . ?
C43 C31 B35 120.35(12) . . ?
C32 C31 B35 110.02(10) . . ?
C43 C31 B34 123.39(12) . . ?
C32 C31 B34 110.24(11) . . ?
B35 C31 B34 62.71(9) . . ?
C43 C31 B33 119.17(11) . . ?
C32 C31 B33 60.96(9) . . ?
B35 C31 B33 113.95(11) . . ?
B34 C31 B33 62.38(9) . . ?
C43 C31 B36 115.02(11) . . ?
C32 C31 B36 60.60(8) . . ?
B35 C31 B36 62.02(9) . . ?
B34 C31 B36 113.43(11) . . ?
B33 C31 B36 113.08(11) . . ?
C58 C32 C31 119.33(12) . . ?
C58 C32 B41 119.35(12) . . ?
C31 C32 B41 110.86(11) . . ?
C58 C32 B37 120.93(12) . . ?
C31 C32 B37 110.56(11) . . ?
B41 C32 B37 63.23(9) . . ?
C58 C32 B36 116.43(12) . . ?
C31 C32 B36 61.05(8) . . ?
B41 C32 B36 62.32(9) . . ?
B37 C32 B36 114.18(11) . . ?
C58 C32 B33 118.65(12) . . ?
C31 C32 B33 60.60(8) . . ?
B41 C32 B33 114.39(12) . . ?
B37 C32 B33 62.42(9) . . ?
B36 C32 B33 113.16(11) . . ?
C44 C43 C31 116.35(12) . . ?
C44 C43 H43A 108.2 . . ?
C31 C43 H43A 108.2 . . ?
C44 C43 H43B 108.2 . . ?
C31 C43 H43B 108.2 . . ?
H43A C43 H43B 107.4 . . ?
C45 C44 C49 118.64(15) . . ?
C45 C44 C43 120.60(14) . . ?
C49 C44 C43 120.63(14) . . ?
C44 C45 C46 120.21(16) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C45 C46 C47 120.45(16) . . ?
C45 C46 H46 119.8 . . ?
C47 C46 H46 119.8 . . ?
C48 C47 C46 118.12(16) . . ?
C48 C47 C50A 115.48(18) . . ?
C46 C47 C50A 126.40(19) . . ?
C48 C47 C50B 146.2(4) . . ?
C46 C47 C50B 95.6(4) . . ?
C50A C47 C50B 30.8(3) . . ?
C49 C48 C47 121.39(17) . . ?
C49 C48 H48 119.3 . . ?
C47 C48 H48 119.3 . . ?
C48 C49 C44 121.18(16) . . ?
C48 C49 H49 119.4 . . ?
C44 C49 H49 119.4 . . ?
C51A C50A C47 124.0(2) . . ?
C51A C50A H50A 118 . . ?
C47 C50A H50A 118 . . ?
C51B C50B C47 123.0(8) . . ?
C51B C50B H50B 118.5 . . ?
C47 C50B H50B 118.5 . . ?
C50A C51A C52 123.5(2) . . ?
C50A C51A H51A 118.3 . . ?
C52 C51A H51A 118.3 . . ?
C50B C51B C52 120.1(8) . . ?
C50B C51B H51B 119.9 . . ?
C52 C51B H51B 119.9 . . ?
C53 C52 C57 117.95(16) . . ?
C53 C52 C51A 114.71(18) . . ?
C57 C52 C51A 127.32(18) . . ?
C53 C52 C51B 148.5(4) . . ?
C57 C52 C51B 93.5(4) . . ?
C51A C52 C51B 34.1(3) . . ?
C54 C53 C52 121.54(17) . . ?
C54 C53 H53 119.2 . . ?
C52 C53 H53 119.2 . . ?
C53 C54 C55 120.48(16) . . ?
C53 C54 H54 119.8 . . ?
C55 C54 H54 119.8 . . ?
C54 C55 C56 119.03(15) . . ?
C54 C55 H55 120.5 . . ?
C56 C55 H55 120.5 . . ?
C55 C56 C57 120.17(16) . . ?
C55 C56 H56 119.9 . . ?
C57 C56 H56 119.9 . . ?
C52 C57 C56 120.82(16) . . ?
C52 C57 H57 119.6 . . ?
C56 C57 H57 119.6 . . ?
C32 C58 H58A 109.5 . . ?
C32 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C32 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C31 B33 C32 58.44(8) . . ?
C31 B33 B38 105.19(11) . . ?
C32 B33 B38 104.76(11) . . ?
C31 B33 B37 105.41(10) . . ?
C32 B33 B37 58.13(9) . . ?
B38 B33 B37 60.07(9) . . ?
C31 B33 B34 58.60(9) . . ?
C32 B33 B34 105.27(10) . . ?
B38 B33 B34 59.91(9) . . ?
B37 B33 B34 107.85(11) . . ?
C31 B33 H33 123.8 . . ?
C32 B33 H33 124.2 . . ?
B38 B33 H33 122.9 . . ?
B37 B33 H33 122.2 . . ?
B34 B33 H33 122.2 . . ?
C31 B34 B38 105.54(11) . . ?
C31 B34 B33 59.02(9) . . ?
B38 B34 B33 59.95(9) . . ?
C31 B34 B35 58.51(8) . . ?
B38 B34 B35 108.44(11) . . ?
B33 B34 B35 107.78(11) . . ?
C31 B34 B39 105.17(11) . . ?
B38 B34 B39 60.56(9) . . ?
B33 B34 B39 108.21(11) . . ?
B35 B34 B39 60.02(9) . . ?
C31 B34 H34 124.4 . . ?
B38 B34 H34 121.8 . . ?
B33 B34 H34 121.6 . . ?
B35 B34 H34 121.6 . . ?
B39 B34 H34 122.1 . . ?
C31 B35 B36 59.59(9) . . ?
C31 B35 B34 58.78(8) . . ?
B36 B35 B34 108.27(11) . . ?
C31 B35 B39 105.37(11) . . ?
B36 B35 B39 107.83(12) . . ?
B34 B35 B39 60.01(9) . . ?
C31 B35 B40 105.82(11) . . ?
B36 B35 B40 59.64(9) . . ?
B34 B35 B40 108.36(12) . . ?
B39 B35 B40 60.23(9) . . ?
C31 B35 H35 123.9 . . ?
B36 B35 H35 121.5 . . ?
B34 B35 H35 121.4 . . ?
B39 B35 H35 122.3 . . ?
B40 B35 H35 122 . . ?
C32 B36 C31 58.35(8) . . ?
C32 B36 B40 105.29(11) . . ?
C31 B36 B40 105.53(11) . . ?
C32 B36 B35 105.35(11) . . ?
C31 B36 B35 58.39(8) . . ?
B40 B36 B35 60.46(9) . . ?
C32 B36 B41 58.29(9) . . ?
C31 B36 B41 105.50(11) . . ?
B40 B36 B41 60.36(10) . . ?
B35 B36 B41 108.41(12) . . ?
C32 B36 H36 124.1 . . ?
C31 B36 H36 123.9 . . ?
B40 B36 H36 122.5 . . ?
B35 B36 H36 122 . . ?
B41 B36 H36 122 . . ?
C32 B37 B33 59.45(9) . . ?
C32 B37 B38 105.65(11) . . ?
B33 B37 B38 59.91(9) . . ?
C32 B37 B42 104.95(11) . . ?
B33 B37 B42 108.29(12) . . ?
B38 B37 B42 60.56(9) . . ?
C32 B37 B41 58.37(9) . . ?
B33 B37 B41 108.02(11) . . ?
B38 B37 B41 108.25(11) . . ?
B42 B37 B41 59.77(9) . . ?
C32 B37 H37 124.3 . . ?
B33 B37 H37 121.3 . . ?
B38 B37 H37 121.9 . . ?
B42 B37 H37 122.2 . . ?
B41 B37 H37 121.8 . . ?
B34 B38 B33 60.13(9) . . ?
B34 B38 B37 107.98(12) . . ?
B33 B38 B37 60.02(9) . . ?
B34 B38 B39 59.89(9) . . ?
B33 B38 B39 107.83(11) . . ?
B37 B38 B39 107.50(11) . . ?
B34 B38 B42 107.67(11) . . ?
B33 B38 B42 107.76(11) . . ?
B37 B38 B42 59.78(9) . . ?
B39 B38 B42 59.64(9) . . ?
B34 B38 H38 121.7 . . ?
B33 B38 H38 121.7 . . ?
B37 B38 H38 121.9 . . ?
B39 B38 H38 122 . . ?
B42 B38 H38 122 . . ?
B34 B39 B35 59.98(9) . . ?
B34 B39 B42 107.85(11) . . ?
B35 B39 B42 107.91(12) . . ?
B34 B39 B40 108.06(12) . . ?
B35 B39 B40 59.89(9) . . ?
B42 B39 B40 60.27(9) . . ?
B34 B39 B38 59.55(9) . . ?
B35 B39 B38 107.61(11) . . ?
B42 B39 B38 60.22(9) . . ?
B40 B39 B38 108.35(12) . . ?
B34 B39 H39 121.9 . . ?
B35 B39 H39 121.9 . . ?
B42 B39 H39 121.6 . . ?
B40 B39 H39 121.5 . . ?
B38 B39 H39 121.8 . . ?
B36 B40 B41 59.97(9) . . ?
B36 B40 B35 59.91(9) . . ?
B41 B40 B35 107.67(11) . . ?
B36 B40 B39 107.76(11) . . ?
B41 B40 B39 107.53(11) . . ?
B35 B40 B39 59.88(9) . . ?
B36 B40 B42 107.58(11) . . ?
B41 B40 B42 59.65(9) . . ?
B35 B40 B42 107.50(11) . . ?
B39 B40 B42 59.76(9) . . ?
B36 B40 H40 121.8 . . ?
B41 B40 H40 122 . . ?
B35 B40 H40 121.9 . . ?
B39 B40 H40 121.9 . . ?
B42 B40 H40 122.1 . . ?
C32 B41 B36 59.39(9) . . ?
C32 B41 B42 105.13(11) . . ?
B36 B41 B42 108.06(12) . . ?
C32 B41 B40 105.60(11) . . ?
B36 B41 B40 59.67(9) . . ?
B42 B41 B40 60.56(10) . . ?
C32 B41 B37 58.39(9) . . ?
B36 B41 B37 107.87(11) . . ?
B42 B41 B37 59.97(9) . . ?
B40 B41 B37 108.37(12) . . ?
C32 B41 H41 124.2 . . ?
B36 B41 H41 121.5 . . ?
B42 B41 H41 122.1 . . ?
B40 B41 H41 121.9 . . ?
B37 B41 H41 121.7 . . ?
B41 B42 B37 60.25(9) . . ?
B41 B42 B39 107.79(12) . . ?
B37 B42 B39 107.80(11) . . ?
B41 B42 B40 59.78(9) . . ?
B37 B42 B40 107.96(12) . . ?
B39 B42 B40 59.96(9) . . ?
B41 B42 B38 107.92(11) . . ?
B37 B42 B38 59.66(9) . . ?
B39 B42 B38 60.14(9) . . ?
B40 B42 B38 108.04(12) . . ?
B41 B42 H42 121.8 . . ?
B37 B42 H42 121.8 . . ?
B39 B42 H42 121.8 . . ?
B40 B42 H42 121.8 . . ?
B38 B42 H42 121.8 . . ?

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
C13 C1 C2 C28 -0.99(17) . . . . ?
B4 C1 C2 C28 -145.63(11) . . . . ?
B5 C1 C2 C28 147.12(11) . . . . ?
B6 C1 C2 C28 107.88(13) . . . . ?
B3 C1 C2 C28 -106.86(13) . . . . ?
C13 C1 C2 B7 -147.48(11) . . . . ?
B4 C1 C2 B7 67.87(13) . . . . ?
B5 C1 C2 B7 0.63(13) . . . . ?
B6 C1 C2 B7 -38.61(10) . . . . ?
B3 C1 C2 B7 106.64(11) . . . . ?
C13 C1 C2 B8 144.81(12) . . . . ?
B4 C1 C2 B8 0.17(14) . . . . ?
B5 C1 C2 B8 -67.08(13) . . . . ?
B6 C1 C2 B8 -106.32(12) . . . . ?
B3 C1 C2 B8 38.94(10) . . . . ?
C13 C1 C2 B3 105.88(13) . . . . ?
B4 C1 C2 B3 -38.77(10) . . . . ?
B5 C1 C2 B3 -106.02(11) . . . . ?
B6 C1 C2 B3 -145.26(11) . . . . ?
C13 C1 C2 B6 -108.87(13) . . . . ?
B4 C1 C2 B6 106.48(12) . . . . ?
B5 C1 C2 B6 39.24(10) . . . . ?
B3 C1 C2 B6 145.26(11) . . . . ?
C2 C1 C13 C14 153.45(11) . . . . ?
B4 C1 C13 C14 -66.45(17) . . . . ?
B5 C1 C13 C14 10.19(19) . . . . ?
B6 C1 C13 C14 83.92(15) . . . . ?
B3 C1 C13 C14 -138.33(12) . . . . ?
C1 C13 C14 C15 110.00(16) . . . . ?
C1 C13 C14 C19 -73.55(18) . . . . ?
C19 C14 C15 C16 -1.5(2) . . . . ?
C13 C14 C15 C16 175.05(14) . . . . ?
C14 C15 C16 C17 0.5(2) . . . . ?
C15 C16 C17 C18 1.4(2) . . . . ?
C15 C16 C17 C20 -176.10(14) . . . . ?
C16 C17 C18 C19 -2.3(2) . . . . ?
C20 C17 C18 C19 175.07(14) . . . . ?
C17 C18 C19 C14 1.4(2) . . . . ?
C15 C14 C19 C18 0.5(2) . . . . ?
C13 C14 C19 C18 -176.02(14) . . . . ?
C16 C17 C20 C21 176.03(16) . . . . ?
C18 C17 C20 C21 -1.3(3) . . . . ?
C17 C20 C21 C22 -176.38(15) . . . . ?
C20 C21 C22 C27 -171.99(17) . . . . ?
C20 C21 C22 C23 8.9(3) . . . . ?
C27 C22 C23 C24 1.2(2) . . . . ?
C21 C22 C23 C24 -179.67(15) . . . . ?
C22 C23 C24 C25 0.4(3) . . . . ?
C23 C24 C25 C26 -1.2(3) . . . . ?
C24 C25 C26 C27 0.4(3) . . . . ?
C25 C26 C27 C22 1.2(3) . . . . ?
C23 C22 C27 C26 -2.0(2) . . . . ?
C21 C22 C27 C26 178.82(15) . . . . ?
C28 C2 B3 C1 110.00(13) . . . . ?
B7 C2 B3 C1 -101.08(11) . . . . ?
B8 C2 B3 C1 -138.33(11) . . . . ?
B6 C2 B3 C1 -32.70(10) . . . . ?
C28 C2 B3 B9 -151.20(12) . . . . ?
C1 C2 B3 B9 98.80(11) . . . . ?
B7 C2 B3 B9 -2.28(14) . . . . ?
B8 C2 B3 B9 -39.53(10) . . . . ?
B6 C2 B3 B9 66.10(13) . . . . ?
C28 C2 B3 B8 -111.67(13) . . . . ?
C1 C2 B3 B8 138.33(11) . . . . ?
B7 C2 B3 B8 37.25(11) . . . . ?
B6 C2 B3 B8 105.63(12) . . . . ?
C28 C2 B3 B4 145.81(12) . . . . ?
C1 C2 B3 B4 35.81(10) . . . . ?
B7 C2 B3 B4 -65.27(13) . . . . ?
B8 C2 B3 B4 -102.52(12) . . . . ?
B6 C2 B3 B4 3.11(14) . . . . ?
C13 C1 B3 C2 -107.33(13) . . . . ?
B4 C1 B3 C2 138.29(11) . . . . ?
B5 C1 B3 C2 100.79(11) . . . . ?
B6 C1 B3 C2 32.66(10) . . . . ?
C13 C1 B3 B9 153.85(11) . . . . ?
C2 C1 B3 B9 -98.83(11) . . . . ?
B4 C1 B3 B9 39.47(10) . . . . ?
B5 C1 B3 B9 1.97(14) . . . . ?
B6 C1 B3 B9 -66.17(13) . . . . ?
C13 C1 B3 B8 -143.43(12) . . . . ?
C2 C1 B3 B8 -36.10(10) . . . . ?
B4 C1 B3 B8 102.19(12) . . . . ?
B5 C1 B3 B8 64.69(13) . . . . ?
B6 C1 B3 B8 -3.45(14) . . . . ?
C13 C1 B3 B4 114.38(13) . . . . ?
C2 C1 B3 B4 -138.29(11) . . . . ?
B5 C1 B3 B4 -37.50(11) . . . . ?
B6 C1 B3 B4 -105.64(12) . . . . ?
C13 C1 B4 B3 -104.29(13) . . . . ?
C2 C1 B4 B3 38.05(10) . . . . ?
B5 C1 B4 B3 140.98(11) . . . . ?
B6 C1 B4 B3 104.15(11) . . . . ?
C13 C1 B4 B5 114.73(13) . . . . ?
C2 C1 B4 B5 -102.93(11) . . . . ?
B6 C1 B4 B5 -36.84(10) . . . . ?
B3 C1 B4 B5 -140.98(11) . . . . ?
C13 C1 B4 B10 153.81(12) . . . . ?
C2 C1 B4 B10 -63.85(13) . . . . ?
B5 C1 B4 B10 39.07(10) . . . . ?
B6 C1 B4 B10 2.24(14) . . . . ?
B3 C1 B4 B10 -101.91(12) . . . . ?
C13 C1 B4 B9 -143.42(12) . . . . ?
C2 C1 B4 B9 -1.07(14) . . . . ?
B5 C1 B4 B9 101.85(12) . . . . ?
B6 C1 B4 B9 65.02(13) . . . . ?
B3 C1 B4 B9 -39.13(10) . . . . ?
C2 B3 B4 C1 -35.89(9) . . . . ?
B9 B3 B4 C1 -135.25(11) . . . . ?
B8 B3 B4 C1 -97.29(11) . . . . ?
C2 B3 B4 B5 -1.21(14) . . . . ?
C1 B3 B4 B5 34.67(10) . . . . ?
B9 B3 B4 B5 -100.57(12) . . . . ?
B8 B3 B4 B5 -62.62(14) . . . . ?
C2 B3 B4 B10 62.19(13) . . . . ?
C1 B3 B4 B10 98.08(11) . . . . ?
B9 B3 B4 B10 -37.17(10) . . . . ?
B8 B3 B4 B10 0.78(14) . . . . ?
C2 B3 B4 B9 99.36(11) . . . . ?
C1 B3 B4 B9 135.25(11) . . . . ?
B8 B3 B4 B9 37.96(10) . . . . ?
C13 C1 B5 B11 145.69(12) . . . . ?
C2 C1 B5 B11 0.44(13) . . . . ?
B4 C1 B5 B11 -102.41(11) . . . . ?
B6 C1 B5 B11 39.15(10) . . . . ?
B3 C1 B5 B11 -65.12(13) . . . . ?
C13 C1 B5 B6 106.54(14) . . . . ?
C2 C1 B5 B6 -38.71(10) . . . . ?
B4 C1 B5 B6 -141.56(11) . . . . ?
B3 C1 B5 B6 -104.27(11) . . . . ?
C13 C1 B5 B10 -150.99(12) . . . . ?
C2 C1 B5 B10 63.75(12) . . . . ?
B4 C1 B5 B10 -39.09(10) . . . . ?
B6 C1 B5 B10 102.46(11) . . . . ?
B3 C1 B5 B10 -1.81(14) . . . . ?
C13 C1 B5 B4 -111.90(14) . . . . ?
C2 C1 B5 B4 102.84(11) . . . . ?
B6 C1 B5 B4 141.56(11) . . . . ?
B3 C1 B5 B4 37.28(10) . . . . ?
B3 B4 B5 C1 -35.00(10) . . . . ?
B10 B4 B5 C1 -135.46(11) . . . . ?
B9 B4 B5 C1 -98.05(11) . . . . ?
C1 B4 B5 B11 97.44(11) . . . . ?
B3 B4 B5 B11 62.45(14) . . . . ?
B10 B4 B5 B11 -38.02(11) . . . . ?
B9 B4 B5 B11 -0.61(15) . . . . ?
C1 B4 B5 B6 34.04(10) . . . . ?
B3 B4 B5 B6 -0.96(15) . . . . ?
B10 B4 B5 B6 -101.42(12) . . . . ?
B9 B4 B5 B6 -64.02(14) . . . . ?
C1 B4 B5 B10 135.46(11) . . . . ?
B3 B4 B5 B10 100.46(12) . . . . ?
B9 B4 B5 B10 37.41(11) . . . . ?
C13 C1 B6 C2 106.46(13) . . . . ?
B4 C1 B6 C2 -100.73(11) . . . . ?
B5 C1 B6 C2 -137.78(11) . . . . ?
B3 C1 B6 C2 -32.50(10) . . . . ?
C13 C1 B6 B7 142.35(12) . . . . ?
C2 C1 B6 B7 35.89(10) . . . . ?
B4 C1 B6 B7 -64.84(13) . . . . ?
B5 C1 B6 B7 -101.90(12) . . . . ?
B3 C1 B6 B7 3.39(14) . . . . ?
C13 C1 B6 B11 -154.88(11) . . . . ?
C2 C1 B6 B11 98.66(11) . . . . ?
B4 C1 B6 B11 -2.07(14) . . . . ?
B5 C1 B6 B11 -39.12(10) . . . . ?
B3 C1 B6 B11 66.16(13) . . . . ?
C13 C1 B6 B5 -115.75(13) . . . . ?
C2 C1 B6 B5 137.78(11) . . . . ?
B4 C1 B6 B5 37.05(11) . . . . ?
B3 C1 B6 B5 105.29(12) . . . . ?
C28 C2 B6 C1 -109.37(13) . . . . ?
B7 C2 B6 C1 138.53(11) . . . . ?
B8 C2 B6 C1 101.35(11) . . . . ?
B3 C2 B6 C1 32.91(10) . . . . ?
C28 C2 B6 B7 112.10(13) . . . . ?
C1 C2 B6 B7 -138.53(11) . . . . ?
B8 C2 B6 B7 -37.18(11) . . . . ?
B3 C2 B6 B7 -105.62(12) . . . . ?
C28 C2 B6 B11 151.53(12) . . . . ?
C1 C2 B6 B11 -99.11(11) . . . . ?
B7 C2 B6 B11 39.43(10) . . . . ?
B8 C2 B6 B11 2.24(14) . . . . ?
B3 C2 B6 B11 -66.19(13) . . . . ?
C28 C2 B6 B5 -145.99(12) . . . . ?
C1 C2 B6 B5 -36.63(10) . . . . ?
B7 C2 B6 B5 101.91(12) . . . . ?
B8 C2 B6 B5 64.72(13) . . . . ?
B3 C2 B6 B5 -3.71(14) . . . . ?
B11 B5 B6 C1 -135.41(11) . . . . ?
B10 B5 B6 C1 -97.26(11) . . . . ?
B4 B5 B6 C1 -33.73(10) . . . . ?
C1 B5 B6 C2 36.46(9) . . . . ?
B11 B5 B6 C2 -98.95(11) . . . . ?
B10 B5 B6 C2 -60.81(13) . . . . ?
B4 B5 B6 C2 2.73(14) . . . . ?
C1 B5 B6 B7 97.76(11) . . . . ?
B11 B5 B6 B7 -37.66(10) . . . . ?
B10 B5 B6 B7 0.49(14) . . . . ?
B4 B5 B6 B7 64.03(13) . . . . ?
C1 B5 B6 B11 135.41(11) . . . . ?
B10 B5 B6 B11 38.15(10) . . . . ?
B4 B5 B6 B11 101.69(12) . . . . ?
C28 C2 B7 B6 -107.77(13) . . . . ?
C1 C2 B7 B6 38.01(10) . . . . ?
B8 C2 B7 B6 141.57(11) . . . . ?
B3 C2 B7 B6 104.62(11) . . . . ?
C28 C2 B7 B11 -147.18(12) . . . . ?
C1 C2 B7 B11 -1.41(13) . . . . ?
B8 C2 B7 B11 102.16(11) . . . . ?
B3 C2 B7 B11 65.20(13) . . . . ?
B6 C2 B7 B11 -39.42(10) . . . . ?
C28 C2 B7 B12 149.85(12) . . . . ?
C1 C2 B7 B12 -64.38(12) . . . . ?
B8 C2 B7 B12 39.19(10) . . . . ?
B3 C2 B7 B12 2.23(14) . . . . ?
B6 C2 B7 B12 -102.38(11) . . . . ?
C28 C2 B7 B8 110.66(13) . . . . ?
C1 C2 B7 B8 -103.56(11) . . . . ?
B3 C2 B7 B8 -36.95(11) . . . . ?
B6 C2 B7 B8 -141.57(11) . . . . ?
C1 B6 B7 C2 -35.87(9) . . . . ?
B11 B6 B7 C2 -135.10(11) . . . . ?
B5 B6 B7 C2 -97.54(11) . . . . ?
C1 B6 B7 B11 99.23(11) . . . . ?
C2 B6 B7 B11 135.10(10) . . . . ?
B5 B6 B7 B11 37.56(10) . . . . ?
C1 B6 B7 B12 61.48(13) . . . . ?
C2 B6 B7 B12 97.35(11) . . . . ?
B11 B6 B7 B12 -37.75(10) . . . . ?
B5 B6 B7 B12 -0.19(14) . . . . ?
C1 B6 B7 B8 -1.93(14) . . . . ?
C2 B6 B7 B8 33.94(10) . . . . ?
B11 B6 B7 B8 -101.16(12) . . . . ?
B5 B6 B7 B8 -63.60(14) . . . . ?
C28 C2 B8 B3 106.78(13) . . . . ?
C1 C2 B8 B3 -38.57(10) . . . . ?
B7 C2 B8 B3 -141.50(11) . . . . ?
B6 C2 B8 B3 -104.64(12) . . . . ?
C28 C2 B8 B9 146.17(12) . . . . ?
C1 C2 B8 B9 0.82(14) . . . . ?
B7 C2 B8 B9 -102.12(12) . . . . ?
B3 C2 B8 B9 39.39(10) . . . . ?
B6 C2 B8 B9 -65.25(13) . . . . ?
C28 C2 B8 B12 -150.89(12) . . . . ?
C1 C2 B8 B12 63.76(13) . . . . ?
B7 C2 B8 B12 -39.18(10) . . . . ?
B3 C2 B8 B12 102.32(12) . . . . ?
B6 C2 B8 B12 -2.31(14) . . . . ?
C28 C2 B8 B7 -111.72(13) . . . . ?
C1 C2 B8 B7 102.94(11) . . . . ?
B3 C2 B8 B7 141.50(11) . . . . ?
B6 C2 B8 B7 36.86(11) . . . . ?
C1 B3 B8 C2 35.95(9) . . . . ?
B9 B3 B8 C2 134.99(11) . . . . ?
B4 B3 B8 C2 96.89(11) . . . . ?
C2 B3 B8 B9 -134.99(11) . . . . ?
C1 B3 B8 B9 -99.05(11) . . . . ?
B4 B3 B8 B9 -38.10(10) . . . . ?
C2 B3 B8 B12 -97.24(11) . . . . ?
C1 B3 B8 B12 -61.29(13) . . . . ?
B9 B3 B8 B12 37.76(10) . . . . ?
B4 B3 B8 B12 -0.34(14) . . . . ?
C2 B3 B8 B7 -33.89(10) . . . . ?
C1 B3 B8 B7 2.06(14) . . . . ?
B9 B3 B8 B7 101.11(12) . . . . ?
B4 B3 B8 B7 63.01(14) . . . . ?
B6 B7 B8 C2 -34.29(10) . . . . ?
B11 B7 B8 C2 -97.74(11) . . . . ?
B12 B7 B8 C2 -135.21(11) . . . . ?
C2 B7 B8 B3 34.19(10) . . . . ?
B6 B7 B8 B3 -0.09(15) . . . . ?
B11 B7 B8 B3 -63.55(14) . . . . ?
B12 B7 B8 B3 -101.02(12) . . . . ?
C2 B7 B8 B9 97.44(11) . . . . ?
B6 B7 B8 B9 63.15(14) . . . . ?
B11 B7 B8 B9 -0.30(15) . . . . ?
B12 B7 B8 B9 -37.77(11) . . . . ?
C2 B7 B8 B12 135.21(11) . . . . ?
B6 B7 B8 B12 100.92(12) . . . . ?
B11 B7 B8 B12 37.47(11) . . . . ?
C2 B3 B9 B8 38.77(9) . . . . ?
C1 B3 B9 B8 99.42(11) . . . . ?
B4 B3 B9 B8 137.72(11) . . . . ?
C2 B3 B9 B4 -98.95(11) . . . . ?
C1 B3 B9 B4 -38.30(9) . . . . ?
B8 B3 B9 B4 -137.72(11) . . . . ?
C2 B3 B9 B10 -61.93(13) . . . . ?
C1 B3 B9 B10 -1.28(14) . . . . ?
B8 B3 B9 B10 -100.70(12) . . . . ?
B4 B3 B9 B10 37.02(10) . . . . ?
C2 B3 B9 B12 1.34(14) . . . . ?
C1 B3 B9 B12 61.99(13) . . . . ?
B8 B3 B9 B12 -37.42(10) . . . . ?
B4 B3 B9 B12 100.30(12) . . . . ?
C2 B8 B9 B3 -39.11(10) . . . . ?
B12 B8 B9 B3 -138.01(11) . . . . ?
B7 B8 B9 B3 -100.47(11) . . . . ?
C2 B8 B9 B4 -1.45(14) . . . . ?
B3 B8 B9 B4 37.66(10) . . . . ?
B12 B8 B9 B4 -100.35(12) . . . . ?
B7 B8 B9 B4 -62.81(14) . . . . ?
C2 B8 B9 B10 61.68(13) . . . . ?
B3 B8 B9 B10 100.79(12) . . . . ?
B12 B8 B9 B10 -37.22(10) . . . . ?
B7 B8 B9 B10 0.32(15) . . . . ?
C2 B8 B9 B12 98.90(11) . . . . ?
B3 B8 B9 B12 138.01(11) . . . . ?
B7 B8 B9 B12 37.54(10) . . . . ?
C1 B4 B9 B3 39.24(10) . . . . ?
B5 B4 B9 B3 101.19(11) . . . . ?
B10 B4 B9 B3 138.49(11) . . . . ?
C1 B4 B9 B8 1.56(14) . . . . ?
B3 B4 B9 B8 -37.69(10) . . . . ?
B5 B4 B9 B8 63.51(14) . . . . ?
B10 B4 B9 B8 100.80(12) . . . . ?
C1 B4 B9 B10 -99.25(11) . . . . ?
B3 B4 B9 B10 -138.49(11) . . . . ?
B5 B4 B9 B10 -37.29(10) . . . . ?
C1 B4 B9 B12 -61.58(14) . . . . ?
B3 B4 B9 B12 -100.82(12) . . . . ?
B5 B4 B9 B12 0.37(15) . . . . ?
B10 B4 B9 B12 37.66(11) . . . . ?
C1 B5 B10 B4 38.25(10) . . . . ?
B11 B5 B10 B4 138.00(11) . . . . ?
B6 B5 B10 B4 100.21(11) . . . . ?
C1 B5 B10 B12 -62.56(13) . . . . ?
B11 B5 B10 B12 37.19(10) . . . . ?
B6 B5 B10 B12 -0.60(14) . . . . ?
B4 B5 B10 B12 -100.80(12) . . . . ?
C1 B5 B10 B9 0.90(14) . . . . ?
B11 B5 B10 B9 100.65(12) . . . . ?
B6 B5 B10 B9 62.86(13) . . . . ?
B4 B5 B10 B9 -37.35(10) . . . . ?
C1 B5 B10 B11 -99.75(11) . . . . ?
B6 B5 B10 B11 -37.79(10) . . . . ?
B4 B5 B10 B11 -138.00(11) . . . . ?
C1 B4 B10 B5 -38.65(10) . . . . ?
B3 B4 B10 B5 -101.36(11) . . . . ?
B9 B4 B10 B5 -138.26(11) . . . . ?
C1 B4 B10 B12 61.79(13) . . . . ?
B3 B4 B10 B12 -0.92(14) . . . . ?
B5 B4 B10 B12 100.43(12) . . . . ?
B9 B4 B10 B12 -37.83(10) . . . . ?
C1 B4 B10 B9 99.61(11) . . . . ?
B3 B4 B10 B9 36.90(10) . . . . ?
B5 B4 B10 B9 138.26(11) . . . . ?
C1 B4 B10 B11 -1.46(14) . . . . ?
B3 B4 B10 B11 -64.17(13) . . . . ?
B5 B4 B10 B11 37.19(10) . . . . ?
B9 B4 B10 B11 -101.07(12) . . . . ?
B3 B9 B10 B5 0.25(14) . . . . ?
B8 B9 B10 B5 -63.12(14) . . . . ?
B4 B9 B10 B5 37.32(10) . . . . ?
B12 B9 B10 B5 -100.33(12) . . . . ?
B3 B9 B10 B4 -37.07(10) . . . . ?
B8 B9 B10 B4 -100.45(12) . . . . ?
B12 B9 B10 B4 -137.65(11) . . . . ?
B3 B9 B10 B12 100.58(12) . . . . ?
B8 B9 B10 B12 37.21(11) . . . . ?
B4 B9 B10 B12 137.65(11) . . . . ?
B3 B9 B10 B11 63.15(14) . . . . ?
B8 B9 B10 B11 -0.22(15) . . . . ?
B4 B9 B10 B11 100.22(12) . . . . ?
B12 B9 B10 B11 -37.43(11) . . . . ?
C1 B6 B11 B5 38.56(9) . . . . ?
C2 B6 B11 B5 99.39(11) . . . . ?
B7 B6 B11 B5 137.98(11) . . . . ?
C1 B6 B11 B7 -99.43(11) . . . . ?
C2 B6 B11 B7 -38.59(9) . . . . ?
B5 B6 B11 B7 -137.98(11) . . . . ?
C1 B6 B11 B12 -62.04(13) . . . . ?
C2 B6 B11 B12 -1.20(13) . . . . ?
B7 B6 B11 B12 37.38(10) . . . . ?
B5 B6 B11 B12 -100.60(11) . . . . ?
C1 B6 B11 B10 1.02(13) . . . . ?
C2 B6 B11 B10 61.85(13) . . . . ?
B7 B6 B11 B10 100.44(11) . . . . ?
B5 B6 B11 B10 -37.54(10) . . . . ?
C1 B5 B11 B6 -38.75(9) . . . . ?
B10 B5 B11 B6 -137.77(11) . . . . ?
B4 B5 B11 B6 -100.03(11) . . . . ?
C1 B5 B11 B7 -1.29(13) . . . . ?
B6 B5 B11 B7 37.46(10) . . . . ?
B10 B5 B11 B7 -100.31(11) . . . . ?
B4 B5 B11 B7 -62.57(13) . . . . ?
C1 B5 B11 B12 61.89(13) . . . . ?
B6 B5 B11 B12 100.64(12) . . . . ?
B10 B5 B11 B12 -37.13(11) . . . . ?
B4 B5 B11 B12 0.61(15) . . . . ?
C1 B5 B11 B10 99.02(11) . . . . ?
B6 B5 B11 B10 137.77(11) . . . . ?
B4 B5 B11 B10 37.74(10) . . . . ?
C2 B7 B11 B6 39.20(9) . . . . ?
B12 B7 B11 B6 138.02(11) . . . . ?
B8 B7 B11 B6 100.77(12) . . . . ?
C2 B7 B11 B5 1.65(13) . . . . ?
B6 B7 B11 B5 -37.55(10) . . . . ?
B12 B7 B11 B5 100.47(11) . . . . ?
B8 B7 B11 B5 63.22(13) . . . . ?
C2 B7 B11 B12 -98.82(11) . . . . ?
B6 B7 B11 B12 -138.02(11) . . . . ?
B8 B7 B11 B12 -37.25(10) . . . . ?
C2 B7 B11 B10 -61.41(13) . . . . ?
B6 B7 B11 B10 -100.61(12) . . . . ?
B12 B7 B11 B10 37.41(10) . . . . ?
B8 B7 B11 B10 0.16(14) . . . . ?
B5 B10 B11 B6 37.68(10) . . . . ?
B4 B10 B11 B6 0.27(14) . . . . ?
B12 B10 B11 B6 -100.59(12) . . . . ?
B9 B10 B11 B6 -63.10(14) . . . . ?
B4 B10 B11 B5 -37.41(10) . . . . ?
B12 B10 B11 B5 -138.27(12) . . . . ?
B9 B10 B11 B5 -100.78(12) . . . . ?
B5 B10 B11 B7 100.82(12) . . . . ?
B4 B10 B11 B7 63.41(14) . . . . ?
B12 B10 B11 B7 -37.45(11) . . . . ?
B9 B10 B11 B7 0.04(15) . . . . ?
B5 B10 B11 B12 138.27(12) . . . . ?
B4 B10 B11 B12 100.86(12) . . . . ?
B9 B10 B11 B12 37.49(11) . . . . ?
C2 B8 B12 B7 38.49(10) . . . . ?
B3 B8 B12 B7 100.55(11) . . . . ?
B9 B8 B12 B7 138.02(11) . . . . ?
C2 B8 B12 B10 -62.28(13) . . . . ?
B3 B8 B12 B10 -0.23(14) . . . . ?
B9 B8 B12 B10 37.25(10) . . . . ?
B7 B8 B12 B10 -100.78(12) . . . . ?
C2 B8 B12 B9 -99.53(11) . . . . ?
B3 B8 B12 B9 -37.48(10) . . . . ?
B7 B8 B12 B9 -138.02(11) . . . . ?
C2 B8 B12 B11 1.41(14) . . . . ?
B3 B8 B12 B11 63.47(13) . . . . ?
B9 B8 B12 B11 100.94(12) . . . . ?
B7 B8 B12 B11 -37.08(10) . . . . ?
C2 B7 B12 B8 -38.57(10) . . . . ?
B6 B7 B12 B8 -100.87(12) . . . . ?
B11 B7 B12 B8 -138.40(11) . . . . ?
C2 B7 B12 B10 62.13(13) . . . . ?
B6 B7 B12 B10 -0.18(14) . . . . ?
B11 B7 B12 B10 -37.71(10) . . . . ?
B8 B7 B12 B10 100.69(12) . . . . ?
C2 B7 B12 B9 -1.25(14) . . . . ?
B6 B7 B12 B9 -63.55(13) . . . . ?
B11 B7 B12 B9 -101.08(12) . . . . ?
B8 B7 B12 B9 37.32(10) . . . . ?
C2 B7 B12 B11 99.84(11) . . . . ?
B6 B7 B12 B11 37.53(10) . . . . ?
B8 B7 B12 B11 138.40(11) . . . . ?
B5 B10 B12 B8 64.01(13) . . . . ?
B4 B10 B12 B8 0.71(14) . . . . ?
B9 B10 B12 B8 -37.10(10) . . . . ?
B11 B10 B12 B8 101.00(12) . . . . ?
B5 B10 B12 B7 0.48(14) . . . . ?
B4 B10 B12 B7 -62.82(13) . . . . ?
B9 B10 B12 B7 -100.63(12) . . . . ?
B11 B10 B12 B7 37.47(10) . . . . ?
B5 B10 B12 B9 101.11(12) . . . . ?
B4 B10 B12 B9 37.81(10) . . . . ?
B11 B10 B12 B9 138.10(12) . . . . ?
B5 B10 B12 B11 -36.99(10) . . . . ?
B4 B10 B12 B11 -100.29(12) . . . . ?
B9 B10 B12 B11 -138.10(12) . . . . ?
B3 B9 B12 B8 37.47(10) . . . . ?
B4 B9 B12 B8 100.67(12) . . . . ?
B10 B9 B12 B8 138.29(11) . . . . ?
B3 B9 B12 B7 -0.07(14) . . . . ?
B8 B9 B12 B7 -37.53(10) . . . . ?
B4 B9 B12 B7 63.14(14) . . . . ?
B10 B9 B12 B7 100.76(12) . . . . ?
B3 B9 B12 B10 -100.82(12) . . . . ?
B8 B9 B12 B10 -138.29(11) . . . . ?
B4 B9 B12 B10 -37.62(11) . . . . ?
B3 B9 B12 B11 -63.20(14) . . . . ?
B8 B9 B12 B11 -100.67(12) . . . . ?
B4 B9 B12 B11 0.01(15) . . . . ?
B10 B9 B12 B11 37.62(11) . . . . ?
B6 B11 B12 B8 -0.12(14) . . . . ?
B5 B11 B12 B8 -63.51(14) . . . . ?
B7 B11 B12 B8 37.27(10) . . . . ?
B10 B11 B12 B8 -100.63(12) . . . . ?
B6 B11 B12 B7 -37.39(10) . . . . ?
B5 B11 B12 B7 -100.77(12) . . . . ?
B10 B11 B12 B7 -137.90(12) . . . . ?
B6 B11 B12 B10 100.51(12) . . . . ?
B5 B11 B12 B10 37.13(11) . . . . ?
B7 B11 B12 B10 137.90(12) . . . . ?
B6 B11 B12 B9 63.00(14) . . . . ?
B5 B11 B12 B9 -0.38(15) . . . . ?
B7 B11 B12 B9 100.39(12) . . . . ?
B10 B11 B12 B9 -37.51(11) . . . . ?
C43 C31 C32 C58 1.32(18) . . . . ?
B35 C31 C32 C58 144.69(12) . . . . ?
B34 C31 C32 C58 -148.00(12) . . . . ?
B33 C31 C32 C58 -108.34(14) . . . . ?
B36 C31 C32 C58 105.82(14) . . . . ?
C43 C31 C32 B41 -143.33(12) . . . . ?
B35 C31 C32 B41 0.04(15) . . . . ?
B34 C31 C32 B41 67.35(13) . . . . ?
B33 C31 C32 B41 107.00(12) . . . . ?
B36 C31 C32 B41 -38.83(11) . . . . ?
C43 C31 C32 B37 148.49(12) . . . . ?
B35 C31 C32 B37 -68.13(13) . . . . ?
B34 C31 C32 B37 -0.82(14) . . . . ?
B33 C31 C32 B37 38.83(11) . . . . ?
B36 C31 C32 B37 -107.01(12) . . . . ?
C43 C31 C32 B36 -104.50(13) . . . . ?
B35 C31 C32 B36 38.87(11) . . . . ?
B34 C31 C32 B36 106.18(12) . . . . ?
B33 C31 C32 B36 145.84(12) . . . . ?
C43 C31 C32 B33 109.66(13) . . . . ?
B35 C31 C32 B33 -106.97(12) . . . . ?
B34 C31 C32 B33 -39.66(10) . . . . ?
B36 C31 C32 B33 -145.84(12) . . . . ?
C32 C31 C43 C44 -128.31(13) . . . . ?
B35 C31 C43 C44 92.20(16) . . . . ?
B34 C31 C43 C44 16.70(19) . . . . ?
B33 C31 C43 C44 -57.76(18) . . . . ?
B36 C31 C43 C44 163.13(12) . . . . ?
C31 C43 C44 C45 105.84(16) . . . . ?
C31 C43 C44 C49 -78.32(18) . . . . ?
C49 C44 C45 C46 -0.8(2) . . . . ?
C43 C44 C45 C46 175.11(14) . . . . ?
C44 C45 C46 C47 0.4(3) . . . . ?
C45 C46 C47 C48 0.3(3) . . . . ?
C45 C46 C47 C50A -179.01(17) . . . . ?
C45 C46 C47 C50B 179.5(4) . . . . ?
C46 C47 C48 C49 -0.6(3) . . . . ?
C50A C47 C48 C49 178.84(16) . . . . ?
C50B C47 C48 C49 -179.1(6) . . . . ?
C47 C48 C49 C44 0.1(3) . . . . ?
C45 C44 C49 C48 0.6(2) . . . . ?
C43 C44 C49 C48 -175.34(15) . . . . ?
C48 C47 C50A C51A 175.95(19) . . . . ?
C46 C47 C50A C51A -4.7(3) . . . . ?
C50B C47 C50A C51A -1.8(7) . . . . ?
C48 C47 C50B C51B 2.9(14) . . . . ?
C46 C47 C50B C51B -175.8(8) . . . . ?
C50A C47 C50B C51B 6.5(5) . . . . ?
C47 C50A C51A C52 -178.98(17) . . . . ?
C47 C50B C51B C52 -177.7(5) . . . . ?
C50A C51A C52 C53 -178.66(19) . . . . ?
C50A C51A C52 C57 -0.3(3) . . . . ?
C50A C51A C52 C51B 6.6(5) . . . . ?
C50B C51B C52 C53 -12.0(12) . . . . ?
C50B C51B C52 C57 171.7(8) . . . . ?
C50B C51B C52 C51A -2.8(6) . . . . ?
C57 C52 C53 C54 -0.9(3) . . . . ?
C51A C52 C53 C54 177.60(17) . . . . ?
C51B C52 C53 C54 -176.7(6) . . . . ?
C52 C53 C54 C55 0.4(3) . . . . ?
C53 C54 C55 C56 0.3(3) . . . . ?
C54 C55 C56 C57 -0.5(3) . . . . ?
C53 C52 C57 C56 0.7(3) . . . . ?
C51A C52 C57 C56 -177.60(17) . . . . ?
C51B C52 C57 C56 178.5(3) . . . . ?
C55 C56 C57 C52 0.0(3) . . . . ?
C43 C31 B33 C32 -107.73(14) . . . . ?
B35 C31 B33 C32 100.48(12) . . . . ?
B34 C31 B33 C32 137.49(11) . . . . ?
B36 C31 B33 C32 32.12(11) . . . . ?
C43 C31 B33 B38 154.05(12) . . . . ?
C32 C31 B33 B38 -98.22(11) . . . . ?
B35 C31 B33 B38 2.26(15) . . . . ?
B34 C31 B33 B38 39.26(10) . . . . ?
B36 C31 B33 B38 -66.10(14) . . . . ?
C43 C31 B33 B37 -143.43(13) . . . . ?
C32 C31 B33 B37 -35.70(10) . . . . ?
B35 C31 B33 B37 64.78(14) . . . . ?
B34 C31 B33 B37 101.79(12) . . . . ?
B36 C31 B33 B37 -3.58(15) . . . . ?
C43 C31 B33 B34 114.79(14) . . . . ?
C32 C31 B33 B34 -137.49(11) . . . . ?
B35 C31 B33 B34 -37.00(11) . . . . ?
B36 C31 B33 B34 -105.36(12) . . . . ?
C58 C32 B33 C31 109.44(14) . . . . ?
B41 C32 B33 C31 -101.15(12) . . . . ?
B37 C32 B33 C31 -138.52(11) . . . . ?
B36 C32 B33 C31 -32.31(11) . . . . ?
C58 C32 B33 B38 -151.58(13) . . . . ?
C31 C32 B33 B38 98.98(11) . . . . ?
B41 C32 B33 B38 -2.16(15) . . . . ?
B37 C32 B33 B38 -39.53(11) . . . . ?
B36 C32 B33 B38 66.68(14) . . . . ?
C58 C32 B33 B37 -112.04(14) . . . . ?
C31 C32 B33 B37 138.52(11) . . . . ?
B41 C32 B33 B37 37.37(11) . . . . ?
B36 C32 B33 B37 106.21(13) . . . . ?
C58 C32 B33 B34 146.16(13) . . . . ?
C31 C32 B33 B34 36.72(10) . . . . ?
B41 C32 B33 B34 -64.43(14) . . . . ?
B37 C32 B33 B34 -101.79(12) . . . . ?
B36 C32 B33 B34 4.42(15) . . . . ?
C43 C31 B34 B38 -147.66(13) . . . . ?
C32 C31 B34 B38 -0.33(14) . . . . ?
B35 C31 B34 B38 102.40(12) . . . . ?
B33 C31 B34 B38 -39.36(10) . . . . ?
B36 C31 B34 B38 65.44(14) . . . . ?
C43 C31 B34 B33 -108.30(14) . . . . ?
C32 C31 B34 B33 39.03(10) . . . . ?
B35 C31 B34 B33 141.76(12) . . . . ?
B36 C31 B34 B33 104.80(12) . . . . ?
C43 C31 B34 B35 109.93(14) . . . . ?
C32 C31 B34 B35 -102.73(11) . . . . ?
B33 C31 B34 B35 -141.76(12) . . . . ?
B36 C31 B34 B35 -36.96(11) . . . . ?
C43 C31 B34 B39 149.29(13) . . . . ?
C32 C31 B34 B39 -63.38(13) . . . . ?
B35 C31 B34 B39 39.35(11) . . . . ?
B33 C31 B34 B39 -102.41(12) . . . . ?
B36 C31 B34 B39 2.39(15) . . . . ?
C32 B33 B34 C31 -36.65(10) . . . . ?
B38 B33 B34 C31 -135.10(11) . . . . ?
B37 B33 B34 C31 -97.50(11) . . . . ?
C31 B33 B34 B38 135.10(11) . . . . ?
C32 B33 B34 B38 98.45(12) . . . . ?
B37 B33 B34 B38 37.60(11) . . . . ?
C31 B33 B34 B35 33.66(10) . . . . ?
C32 B33 B34 B35 -2.99(15) . . . . ?
B38 B33 B34 B35 -101.44(12) . . . . ?
B37 B33 B34 B35 -63.84(14) . . . . ?
C31 B33 B34 B39 97.11(12) . . . . ?
C32 B33 B34 B39 60.46(14) . . . . ?
B38 B33 B34 B39 -37.99(11) . . . . ?
B37 B33 B34 B39 -0.39(15) . . . . ?
C43 C31 B35 B36 104.12(14) . . . . ?
C32 C31 B35 B36 -38.25(11) . . . . ?
B34 C31 B35 B36 -141.33(12) . . . . ?
B33 C31 B35 B36 -104.46(12) . . . . ?
C43 C31 B35 B34 -114.55(14) . . . . ?
C32 C31 B35 B34 103.08(12) . . . . ?
B33 C31 B35 B34 36.88(11) . . . . ?
B36 C31 B35 B34 141.33(12) . . . . ?
C43 C31 B35 B39 -153.94(12) . . . . ?
C32 C31 B35 B39 63.69(13) . . . . ?
B34 C31 B35 B39 -39.39(10) . . . . ?
B33 C31 B35 B39 -2.52(15) . . . . ?
B36 C31 B35 B39 101.94(12) . . . . ?
C43 C31 B35 B40 143.27(13) . . . . ?
C32 C31 B35 B40 0.90(14) . . . . ?
B34 C31 B35 B40 -102.18(12) . . . . ?
B33 C31 B35 B40 -65.31(14) . . . . ?
B36 C31 B35 B40 39.15(10) . . . . ?
B38 B34 B35 C31 -97.29(12) . . . . ?
B33 B34 B35 C31 -33.86(10) . . . . ?
B39 B34 B35 C31 -135.04(12) . . . . ?
C31 B34 B35 B36 34.57(11) . . . . ?
B38 B34 B35 B36 -62.72(14) . . . . ?
B33 B34 B35 B36 0.71(15) . . . . ?
B39 B34 B35 B36 -100.47(13) . . . . ?
C31 B34 B35 B39 135.04(12) . . . . ?
B38 B34 B35 B39 37.75(11) . . . . ?
B33 B34 B35 B39 101.18(12) . . . . ?
C31 B34 B35 B40 97.74(12) . . . . ?
B38 B34 B35 B40 0.46(15) . . . . ?
B33 B34 B35 B40 63.88(14) . . . . ?
B39 B34 B35 B40 -37.30(11) . . . . ?
C58 C32 B36 C31 -110.50(14) . . . . ?
B41 C32 B36 C31 138.57(12) . . . . ?
B37 C32 B36 C31 101.04(12) . . . . ?
B33 C32 B36 C31 32.15(11) . . . . ?
C58 C32 B36 B40 150.44(13) . . . . ?
C31 C32 B36 B40 -99.06(12) . . . . ?
B41 C32 B36 B40 39.51(11) . . . . ?
B37 C32 B36 B40 1.98(15) . . . . ?
B33 C32 B36 B40 -66.92(14) . . . . ?
C58 C32 B36 B35 -146.63(13) . . . . ?
C31 C32 B36 B35 -36.13(10) . . . . ?
B41 C32 B36 B35 102.44(12) . . . . ?
B37 C32 B36 B35 64.91(14) . . . . ?
B33 C32 B36 B35 -3.99(15) . . . . ?
C58 C32 B36 B41 110.93(14) . . . . ?
C31 C32 B36 B41 -138.57(12) . . . . ?
B37 C32 B36 B41 -37.53(12) . . . . ?
B33 C32 B36 B41 -106.42(13) . . . . ?
C43 C31 B36 C32 109.34(13) . . . . ?
B35 C31 B36 C32 -138.11(12) . . . . ?
B34 C31 B36 C32 -100.87(12) . . . . ?
B33 C31 B36 C32 -32.25(11) . . . . ?
C43 C31 B36 B40 -152.02(12) . . . . ?
C32 C31 B36 B40 98.64(12) . . . . ?
B35 C31 B36 B40 -39.47(11) . . . . ?
B34 C31 B36 B40 -2.23(15) . . . . ?
B33 C31 B36 B40 66.39(14) . . . . ?
C43 C31 B36 B35 -112.55(13) . . . . ?
C32 C31 B36 B35 138.11(12) . . . . ?
B34 C31 B36 B35 37.24(11) . . . . ?
B33 C31 B36 B35 105.86(12) . . . . ?
C43 C31 B36 B41 145.08(12) . . . . ?
C32 C31 B36 B41 35.74(10) . . . . ?
B35 C31 B36 B41 -102.37(12) . . . . ?
B34 C31 B36 B41 -65.13(14) . . . . ?
B33 C31 B36 B41 3.49(15) . . . . ?
C31 B35 B36 C32 36.11(10) . . . . ?
B34 B35 B36 C32 1.87(15) . . . . ?
B39 B35 B36 C32 -61.59(14) . . . . ?
B40 B35 B36 C32 -99.13(12) . . . . ?
B34 B35 B36 C31 -34.24(10) . . . . ?
B39 B35 B36 C31 -97.70(11) . . . . ?
B40 B35 B36 C31 -135.25(11) . . . . ?
C31 B35 B36 B40 135.25(11) . . . . ?
B34 B35 B36 B40 101.01(12) . . . . ?
B39 B35 B36 B40 37.55(11) . . . . ?
C31 B35 B36 B41 97.23(11) . . . . ?
B34 B35 B36 B41 62.99(14) . . . . ?
B39 B35 B36 B41 -0.47(14) . . . . ?
B40 B35 B36 B41 -38.02(10) . . . . ?
C58 C32 B37 B33 108.52(14) . . . . ?
C31 C32 B37 B33 -38.05(10) . . . . ?
B41 C32 B37 B33 -141.75(12) . . . . ?
B36 C32 B37 B33 -104.58(12) . . . . ?
C58 C32 B37 B38 148.17(13) . . . . ?
C31 C32 B37 B38 1.60(14) . . . . ?
B41 C32 B37 B38 -102.09(12) . . . . ?
B36 C32 B37 B38 -64.93(14) . . . . ?
B33 C32 B37 B38 39.65(10) . . . . ?
C58 C32 B37 B42 -148.80(13) . . . . ?
C31 C32 B37 B42 64.63(13) . . . . ?
B41 C32 B37 B42 -39.07(11) . . . . ?
B36 C32 B37 B42 -1.90(15) . . . . ?
B33 C32 B37 B42 102.68(12) . . . . ?
C58 C32 B37 B41 -109.73(15) . . . . ?
C31 C32 B37 B41 103.70(12) . . . . ?
B36 C32 B37 B41 37.17(11) . . . . ?
B33 C32 B37 B41 141.75(12) . . . . ?
C31 B33 B37 C32 35.84(10) . . . . ?
B38 B33 B37 C32 134.75(11) . . . . ?
B34 B33 B37 C32 97.22(11) . . . . ?
C31 B33 B37 B38 -98.91(12) . . . . ?
C32 B33 B37 B38 -134.75(11) . . . . ?
B34 B33 B37 B38 -37.53(11) . . . . ?
C31 B33 B37 B42 -61.08(14) . . . . ?
C32 B33 B37 B42 -96.92(12) . . . . ?
B38 B33 B37 B42 37.83(11) . . . . ?
B34 B33 B37 B42 0.30(15) . . . . ?
C31 B33 B37 B41 2.17(15) . . . . ?
C32 B33 B37 B41 -33.67(10) . . . . ?
B38 B33 B37 B41 101.08(13) . . . . ?
B34 B33 B37 B41 63.55(14) . . . . ?
C31 B34 B38 B33 38.91(10) . . . . ?
B35 B34 B38 B33 100.31(12) . . . . ?
B39 B34 B38 B33 137.82(12) . . . . ?
C31 B34 B38 B37 1.30(14) . . . . ?
B33 B34 B38 B37 -37.61(11) . . . . ?
B35 B34 B38 B37 62.70(14) . . . . ?
B39 B34 B38 B37 100.21(12) . . . . ?
C31 B34 B38 B39 -98.91(11) . . . . ?
B33 B34 B38 B39 -137.82(12) . . . . ?
B35 B34 B38 B39 -37.52(11) . . . . ?
C31 B34 B38 B42 -61.82(13) . . . . ?
B33 B34 B38 B42 -100.73(12) . . . . ?
B35 B34 B38 B42 -0.43(15) . . . . ?
B39 B34 B38 B42 37.09(11) . . . . ?
C31 B33 B38 B34 -38.63(10) . . . . ?
C32 B33 B38 B34 -99.34(11) . . . . ?
B37 B33 B38 B34 -137.92(11) . . . . ?
C31 B33 B38 B37 99.29(11) . . . . ?
C32 B33 B38 B37 38.59(10) . . . . ?
B34 B33 B38 B37 137.92(11) . . . . ?
C31 B33 B38 B39 -1.03(14) . . . . ?
C32 B33 B38 B39 -61.73(13) . . . . ?
B37 B33 B38 B39 -100.32(12) . . . . ?
B34 B33 B38 B39 37.60(11) . . . . ?
C31 B33 B38 B42 61.94(14) . . . . ?
C32 B33 B38 B42 1.24(14) . . . . ?
B37 B33 B38 B42 -37.35(11) . . . . ?
B34 B33 B38 B42 100.57(12) . . . . ?
C32 B37 B38 B34 -1.78(14) . . . . ?
B33 B37 B38 B34 37.66(10) . . . . ?
B42 B37 B38 B34 -100.38(12) . . . . ?
B41 B37 B38 B34 -63.02(14) . . . . ?
C32 B37 B38 B33 -39.43(10) . . . . ?
B42 B37 B38 B33 -138.04(12) . . . . ?
B41 B37 B38 B33 -100.68(12) . . . . ?
C32 B37 B38 B39 61.44(14) . . . . ?
B33 B37 B38 B39 100.88(12) . . . . ?
B42 B37 B38 B39 -37.16(11) . . . . ?
B41 B37 B38 B39 0.19(15) . . . . ?
C32 B37 B38 B42 98.60(12) . . . . ?
B33 B37 B38 B42 138.04(12) . . . . ?
B41 B37 B38 B42 37.36(11) . . . . ?
C31 B34 B39 B35 -38.63(10) . . . . ?
B38 B34 B39 B35 -138.17(12) . . . . ?
B33 B34 B39 B35 -100.44(12) . . . . ?
C31 B34 B39 B42 62.15(14) . . . . ?
B38 B34 B39 B42 -37.38(11) . . . . ?
B33 B34 B39 B42 0.34(15) . . . . ?
B35 B34 B39 B42 100.78(12) . . . . ?
C31 B34 B39 B40 -1.56(15) . . . . ?
B38 B34 B39 B40 -101.09(13) . . . . ?
B33 B34 B39 B40 -63.37(14) . . . . ?
B35 B34 B39 B40 37.07(11) . . . . ?
C31 B34 B39 B38 99.54(12) . . . . ?
B33 B34 B39 B38 37.72(11) . . . . ?
B35 B34 B39 B38 138.17(12) . . . . ?
C31 B35 B39 B34 38.81(10) . . . . ?
B36 B35 B39 B34 101.22(12) . . . . ?
B40 B35 B39 B34 138.50(12) . . . . ?
C31 B35 B39 B42 -61.87(13) . . . . ?
B36 B35 B39 B42 0.55(14) . . . . ?
B34 B35 B39 B42 -100.68(12) . . . . ?
B40 B35 B39 B42 37.83(10) . . . . ?
C31 B35 B39 B40 -99.70(12) . . . . ?
B36 B35 B39 B40 -37.28(10) . . . . ?
B34 B35 B39 B40 -138.50(12) . . . . ?
C31 B35 B39 B38 1.70(14) . . . . ?
B36 B35 B39 B38 64.12(14) . . . . ?
B34 B35 B39 B38 -37.10(11) . . . . ?
B40 B35 B39 B38 101.40(12) . . . . ?
B33 B38 B39 B34 -37.71(11) . . . . ?
B37 B38 B39 B34 -101.03(12) . . . . ?
B42 B38 B39 B34 -138.25(12) . . . . ?
B34 B38 B39 B35 37.29(11) . . . . ?
B33 B38 B39 B35 -0.42(15) . . . . ?
B37 B38 B39 B35 -63.74(14) . . . . ?
B42 B38 B39 B35 -100.96(13) . . . . ?
B34 B38 B39 B42 138.25(12) . . . . ?
B33 B38 B39 B42 100.54(12) . . . . ?
B37 B38 B39 B42 37.22(11) . . . . ?
B34 B38 B39 B40 100.60(13) . . . . ?
B33 B38 B39 B40 62.89(14) . . . . ?
B37 B38 B39 B40 -0.43(15) . . . . ?
B42 B38 B39 B40 -37.66(11) . . . . ?
C32 B36 B40 B41 -38.52(10) . . . . ?
C31 B36 B40 B41 -99.26(11) . . . . ?
B35 B36 B40 B41 -137.75(11) . . . . ?
C32 B36 B40 B35 99.23(11) . . . . ?
C31 B36 B40 B35 38.48(10) . . . . ?
B41 B36 B40 B35 137.75(11) . . . . ?
C32 B36 B40 B39 61.86(14) . . . . ?
C31 B36 B40 B39 1.11(15) . . . . ?
B35 B36 B40 B39 -37.37(11) . . . . ?
B41 B36 B40 B39 100.37(12) . . . . ?
C32 B36 B40 B42 -1.19(14) . . . . ?
C31 B36 B40 B42 -61.94(14) . . . . ?
B35 B36 B40 B42 -100.42(12) . . . . ?
B41 B36 B40 B42 37.32(11) . . . . ?
C31 B35 B40 B36 -39.13(10) . . . . ?
B34 B35 B40 B36 -100.87(12) . . . . ?
B39 B35 B40 B36 -138.06(11) . . . . ?
C31 B35 B40 B41 -1.47(15) . . . . ?
B36 B35 B40 B41 37.66(11) . . . . ?
B34 B35 B40 B41 -63.20(14) . . . . ?
B39 B35 B40 B41 -100.40(12) . . . . ?
C31 B35 B40 B39 98.93(12) . . . . ?
B36 B35 B40 B39 138.06(11) . . . . ?
B34 B35 B40 B39 37.20(11) . . . . ?
C31 B35 B40 B42 61.43(14) . . . . ?
B36 B35 B40 B42 100.56(12) . . . . ?
B34 B35 B40 B42 -0.30(15) . . . . ?
B39 B35 B40 B42 -37.50(11) . . . . ?
B34 B39 B40 B36 0.27(15) . . . . ?
B35 B39 B40 B36 37.39(11) . . . . ?
B42 B39 B40 B36 -100.39(12) . . . . ?
B38 B39 B40 B36 -62.76(15) . . . . ?
B34 B39 B40 B41 63.54(15) . . . . ?
B35 B39 B40 B41 100.65(12) . . . . ?
B42 B39 B40 B41 -37.12(11) . . . . ?
B38 B39 B40 B41 0.51(15) . . . . ?
B34 B39 B40 B35 -37.11(11) . . . . ?
B42 B39 B40 B35 -137.78(12) . . . . ?
B38 B39 B40 B35 -100.15(12) . . . . ?
B34 B39 B40 B42 100.66(12) . . . . ?
B35 B39 B40 B42 137.78(12) . . . . ?
B38 B39 B40 B42 37.63(11) . . . . ?
C58 C32 B41 B36 -106.36(14) . . . . ?
C31 C32 B41 B36 38.29(10) . . . . ?
B37 C32 B41 B36 141.51(12) . . . . ?
B33 C32 B41 B36 104.46(12) . . . . ?
C58 C32 B41 B42 151.33(13) . . . . ?
C31 C32 B41 B42 -64.02(14) . . . . ?
B37 C32 B41 B42 39.20(11) . . . . ?
B36 C32 B41 B42 -102.31(12) . . . . ?
B33 C32 B41 B42 2.15(15) . . . . ?
C58 C32 B41 B40 -145.61(13) . . . . ?
C31 C32 B41 B40 -0.96(15) . . . . ?
B37 C32 B41 B40 102.26(12) . . . . ?
B36 C32 B41 B40 -39.25(11) . . . . ?
B33 C32 B41 B40 65.21(14) . . . . ?
C58 C32 B41 B37 112.13(14) . . . . ?
C31 C32 B41 B37 -103.22(12) . . . . ?
B36 C32 B41 B37 -141.51(12) . . . . ?
B33 C32 B41 B37 -37.05(11) . . . . ?
C31 B36 B41 C32 -35.77(10) . . . . ?
B40 B36 B41 C32 -135.08(11) . . . . ?
B35 B36 B41 C32 -97.02(12) . . . . ?
C32 B36 B41 B42 97.24(12) . . . . ?
C31 B36 B41 B42 61.47(13) . . . . ?
B40 B36 B41 B42 -37.84(10) . . . . ?
B35 B36 B41 B42 0.22(14) . . . . ?
C32 B36 B41 B40 135.08(11) . . . . ?
C31 B36 B41 B40 99.31(12) . . . . ?
B35 B36 B41 B40 38.06(10) . . . . ?
C32 B36 B41 B37 33.84(11) . . . . ?
C31 B36 B41 B37 -1.93(15) . . . . ?
B40 B36 B41 B37 -101.24(12) . . . . ?
B35 B36 B41 B37 -63.18(14) . . . . ?
B36 B40 B41 C32 39.12(10) . . . . ?
B35 B40 B41 C32 1.49(15) . . . . ?
B39 B40 B41 C32 -61.66(14) . . . . ?
B42 B40 B41 C32 -98.83(12) . . . . ?
B35 B40 B41 B36 -37.63(11) . . . . ?
B39 B40 B41 B36 -100.78(12) . . . . ?
B42 B40 B41 B36 -137.95(11) . . . . ?
B36 B40 B41 B42 137.95(11) . . . . ?
B35 B40 B41 B42 100.32(12) . . . . ?
B39 B40 B41 B42 37.17(11) . . . . ?
B36 B40 B41 B37 100.39(12) . . . . ?
B35 B40 B41 B37 62.76(14) . . . . ?
B39 B40 B41 B37 -0.39(15) . . . . ?
B42 B40 B41 B37 -37.56(11) . . . . ?
B33 B37 B41 C32 34.10(11) . . . . ?
B38 B37 B41 C32 97.50(12) . . . . ?
B42 B37 B41 C32 135.20(12) . . . . ?
C32 B37 B41 B36 -34.25(11) . . . . ?
B33 B37 B41 B36 -0.15(16) . . . . ?
B38 B37 B41 B36 63.24(15) . . . . ?
B42 B37 B41 B36 100.94(13) . . . . ?
C32 B37 B41 B42 -135.20(12) . . . . ?
B33 B37 B41 B42 -101.09(13) . . . . ?
B38 B37 B41 B42 -37.70(11) . . . . ?
C32 B37 B41 B40 -97.38(12) . . . . ?
B33 B37 B41 B40 -63.27(15) . . . . ?
B38 B37 B41 B40 0.12(16) . . . . ?
B42 B37 B41 B40 37.82(11) . . . . ?
C32 B41 B42 B37 -38.44(10) . . . . ?
B36 B41 B42 B37 -100.62(12) . . . . ?
B40 B41 B42 B37 -138.07(12) . . . . ?
C32 B41 B42 B39 62.31(14) . . . . ?
B36 B41 B42 B39 0.12(14) . . . . ?
B40 B41 B42 B39 -37.32(11) . . . . ?
B37 B41 B42 B39 100.75(12) . . . . ?
C32 B41 B42 B40 99.63(12) . . . . ?
B36 B41 B42 B40 37.45(10) . . . . ?
B37 B41 B42 B40 138.07(12) . . . . ?
C32 B41 B42 B38 -1.22(15) . . . . ?
B36 B41 B42 B38 -63.40(14) . . . . ?
B40 B41 B42 B38 -100.85(13) . . . . ?
B37 B41 B42 B38 37.22(11) . . . . ?
C32 B37 B42 B41 38.39(10) . . . . ?
B33 B37 B42 B41 100.63(12) . . . . ?
B38 B37 B42 B41 138.17(12) . . . . ?
C32 B37 B42 B39 -62.33(14) . . . . ?
B33 B37 B42 B39 -0.09(15) . . . . ?
B38 B37 B42 B39 37.45(11) . . . . ?
B41 B37 B42 B39 -100.72(13) . . . . ?
C32 B37 B42 B40 1.02(15) . . . . ?
B33 B37 B42 B40 63.26(14) . . . . ?
B38 B37 B42 B40 100.80(12) . . . . ?
B41 B37 B42 B40 -37.37(11) . . . . ?
C32 B37 B42 B38 -99.78(12) . . . . ?
B33 B37 B42 B38 -37.54(11) . . . . ?
B41 B37 B42 B38 -138.17(12) . . . . ?
B34 B39 B42 B41 -63.78(14) . . . . ?
B35 B39 B42 B41 -0.41(15) . . . . ?
B40 B39 B42 B41 37.24(11) . . . . ?
B38 B39 B42 B41 -100.87(12) . . . . ?
B34 B39 B42 B37 -0.15(15) . . . . ?
B35 B39 B42 B37 63.21(14) . . . . ?
B40 B39 B42 B37 100.87(12) . . . . ?
B38 B39 B42 B37 -37.24(11) . . . . ?
B34 B39 B42 B40 -101.02(12) . . . . ?
B35 B39 B42 B40 -37.66(10) . . . . ?
B38 B39 B42 B40 -138.11(12) . . . . ?
B34 B39 B42 B38 37.09(11) . . . . ?
B35 B39 B42 B38 100.45(12) . . . . ?
B40 B39 B42 B38 138.11(12) . . . . ?
B36 B40 B42 B41 -37.47(11) . . . . ?
B35 B40 B42 B41 -100.62(12) . . . . ?
B39 B40 B42 B41 -138.17(12) . . . . ?
B36 B40 B42 B37 0.12(15) . . . . ?
B41 B40 B42 B37 37.58(11) . . . . ?
B35 B40 B42 B37 -63.04(14) . . . . ?
B39 B40 B42 B37 -100.59(12) . . . . ?
B36 B40 B42 B39 100.71(12) . . . . ?
B41 B40 B42 B39 138.17(12) . . . . ?
B35 B40 B42 B39 37.55(11) . . . . ?
B36 B40 B42 B38 63.19(14) . . . . ?
B41 B40 B42 B38 100.66(12) . . . . ?
B35 B40 B42 B38 0.04(15) . . . . ?
B39 B40 B42 B38 -37.52(11) . . . . ?
B34 B38 B42 B41 63.43(14) . . . . ?
B33 B38 B42 B41 -0.03(15) . . . . ?
B37 B38 B42 B41 -37.48(11) . . . . ?
B39 B38 B42 B41 100.63(13) . . . . ?
B34 B38 B42 B37 100.92(12) . . . . ?
B33 B38 B42 B37 37.46(11) . . . . ?
B39 B38 B42 B37 138.12(12) . . . . ?
B34 B38 B42 B39 -37.20(11) . . . . ?
B33 B38 B42 B39 -100.66(12) . . . . ?
B37 B38 B42 B39 -138.12(12) . . . . ?
B34 B38 B42 B40 0.24(15) . . . . ?
B33 B38 B42 B40 -63.22(14) . . . . ?
B37 B38 B42 B40 -100.68(13) . . . . ?
B39 B38 B42 B40 37.44(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_jc14
_database_code_depnum_ccdc_archive 'CCDC 1507875'
_audit_update_record             
;
2016-10-03 deposited with the CCDC.
2016-12-13 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         'C22 H40 B20'
_chemical_formula_sum            'C22 H40 B20'
_chemical_formula_weight         520.74

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.0182(2)
_cell_length_b                   12.79780(10)
_cell_length_c                   10.95890(10)
_cell_angle_alpha                90
_cell_angle_beta                 113.436(2)
_cell_angle_gamma                90
_cell_volume                     1546.50(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    23051
_cell_measurement_theta_min      3.9540
_cell_measurement_theta_max      76.6380

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.118
_exptl_crystal_F_000             544
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.213
_exptl_crystal_size_mid          0.207
_exptl_crystal_size_min          0.138
_exptl_absorpt_coefficient_mu    0.367
_shelx_estimated_absorpt_T_min   0.926
_shelx_estimated_absorpt_T_max   0.951
_exptl_absorpt_correction_T_min  0.965
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   micro-source
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'φ scans and ω scans with κ offset'
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_detector_area_resol_mean 10.3953
_diffrn_reflns_number            38438
_diffrn_reflns_av_unetI/netI     0.0135
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         4.009
_diffrn_reflns_theta_max         76.892
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3255
_reflns_number_gt                3075
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'UCSF Chimera (Petterssen et al. 2004)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_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)+(0.0705P)²+0.4301P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3255
_refine_ls_number_parameters     191
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0430
_refine_ls_wR_factor_ref         0.1235
_refine_ls_wR_factor_gt          0.1213
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_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
C1 C 0.31622(9) 0.53596(8) 0.23832(10) 0.0228(2) Uani 1 1 d . . . . .
C7 C 0.28108(10) 0.43984(8) 0.01100(11) 0.0272(2) Uani 1 1 d . . . . .
C13 C 0.33816(10) 0.63886(9) 0.31746(10) 0.0271(2) Uani 1 1 d . . . . .
H13A H 0.3327 0.6248 0.4038 0.033 Uiso 1 1 calc R U . . .
H13B H 0.4216 0.6633 0.3364 0.033 Uiso 1 1 calc R U . . .
C14 C 0.25022(9) 0.72507(8) 0.24723(10) 0.0246(2) Uani 1 1 d . . . . .
C15 C 0.13998(10) 0.73527(9) 0.25993(11) 0.0285(2) Uani 1 1 d . . . . .
H15 H 0.1215 0.6899 0.3179 0.034 Uiso 1 1 calc R U . . .
C16 C 0.05707(10) 0.81084(9) 0.18898(12) 0.0290(3) Uani 1 1 d . . . . .
H16 H -0.0184 0.8155 0.1976 0.035 Uiso 1 1 calc R U . . .
C17 C 0.08202(9) 0.88028(8) 0.10511(10) 0.0246(2) Uani 1 1 d . . . . .
C18 C 0.19420(9) 0.87141(8) 0.09485(10) 0.0252(2) Uani 1 1 d . . . . .
H18 H 0.2142 0.9186 0.0398 0.030 Uiso 1 1 calc R U . . .
C19 C 0.27603(9) 0.79470(8) 0.16409(11) 0.0253(2) Uani 1 1 d . . . . .
H19 H 0.3511 0.7893 0.1549 0.030 Uiso 1 1 calc R U . . .
C20 C -0.00832(10) 0.95982(8) 0.03357(11) 0.0275(2) Uani 1 1 d . . . . .
H21 H -0.0863 0.9531 0.0356 0.033 Uiso 1 1 calc R U . . .
C21 C 0.26468(13) 0.45114(10) -0.13338(12) 0.0389(3) Uani 1 1 d . . . . .
H21A H 0.3158 0.3999 -0.1532 0.058 Uiso 1 1 calc R U . . .
H21B H 0.2882 0.5218 -0.1482 0.058 Uiso 1 1 calc R U . . .
H21C H 0.1795 0.4390 -0.1918 0.058 Uiso 1 1 calc R U . . .
B2 B 0.21809(11) 0.53294(9) 0.07447(12) 0.0252(3) Uani 1 1 d . . . . .
H2 H 0.1648 0.6014 0.0171 0.030 Uiso 1 1 calc R U . . .
B3 B 0.37744(11) 0.52404(9) 0.12333(12) 0.0252(3) Uani 1 1 d . . . . .
H3 H 0.4295 0.5872 0.0984 0.030 Uiso 1 1 calc R U . . .
B4 B 0.43962(11) 0.45496(10) 0.27480(12) 0.0264(3) Uani 1 1 d . . . . .
H4 H 0.5325 0.4723 0.3513 0.032 Uiso 1 1 calc R U . . .
B5 B 0.31826(11) 0.42082(10) 0.32016(13) 0.0276(3) Uani 1 1 d . . . . .
H5 H 0.3313 0.4157 0.4270 0.033 Uiso 1 1 calc R U . . .
B6 B 0.18169(11) 0.46988(10) 0.19713(13) 0.0271(3) Uani 1 1 d . . . . .
H6 H 0.1051 0.4971 0.2228 0.033 Uiso 1 1 calc R U . . .
B8 B 0.41606(11) 0.39101(10) 0.12347(13) 0.0273(3) Uani 1 1 d . . . . .
H8 H 0.4931 0.3651 0.0976 0.033 Uiso 1 1 calc R U . . .
B9 B 0.37934(11) 0.32600(10) 0.24593(13) 0.0278(3) Uani 1 1 d . . . . .
H9 H 0.4324 0.2571 0.3026 0.033 Uiso 1 1 calc R U . . .
B10 B 0.21948(11) 0.33531(10) 0.19751(14) 0.0297(3) Uani 1 1 d . . . . .
H10 H 0.1670 0.2724 0.2223 0.036 Uiso 1 1 calc R U . . .
B11 B 0.15789(11) 0.40564(10) 0.04577(13) 0.0297(3) Uani 1 1 d . . . . .
H11 H 0.0649 0.3893 -0.0311 0.036 Uiso 1 1 calc R U . . .
B12 B 0.27993(11) 0.31747(10) 0.07538(13) 0.0284(3) Uani 1 1 d . . . . .
H12 H 0.2671 0.2431 0.0175 0.034 Uiso 1 1 calc R U . . .


_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
C1 C13 1.5407(14) . yes
C1 B3 1.7001(15) . yes
C1 B2 1.7123(15) . yes
C1 B6 1.7183(15) . yes
C1 B5 1.7201(15) . yes
C1 B4 1.7211(15) . yes
C7 C21 1.5216(15) . yes
C7 B3 1.6982(16) . yes
C7 B2 1.7016(16) . yes
C7 B8 1.7178(16) . yes
C7 B12 1.7200(16) . yes
C7 B11 1.7255(17) . yes
C13 C14 1.5099(14) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.3922(15) . ?
C14 C19 1.3947(15) . ?
C15 C16 1.3845(16) . ?
C15 H15 0.9500 . ?
C16 C17 1.3942(15) . ?
C16 H16 0.9500 . ?
C17 C18 1.4013(14) . ?
C17 C20 1.4672(15) . ?
C18 C19 1.3832(15) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C20 1.325(2) 3_575 ?
C20 H21 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
B2 B11 1.7593(17) . ?
B2 B6 1.7655(17) . ?
B2 B3 1.7753(17) . ?
B2 H2 1.1200 . ?
B3 B4 1.7631(17) . ?
B3 B8 1.7644(17) . ?
B3 H3 1.1200 . ?
B4 B8 1.7683(18) . ?
B4 B5 1.7725(17) . ?
B4 B9 1.7794(18) . ?
B4 H4 1.1200 . ?
B5 B10 1.7732(19) . ?
B5 B6 1.7737(17) . ?
B5 B9 1.7743(17) . ?
B5 H5 1.1200 . ?
B6 B11 1.7696(18) . ?
B6 B10 1.7806(17) . ?
B6 H6 1.1200 . ?
B8 B12 1.7761(18) . ?
B8 B9 1.7775(17) . ?
B8 H8 1.1200 . ?
B9 B12 1.7766(18) . ?
B9 B10 1.7821(17) . ?
B9 H9 1.1200 . ?
B10 B11 1.7732(18) . ?
B10 B12 1.7733(18) . ?
B10 H10 1.1200 . ?
B11 B12 1.7751(17) . ?
B11 H11 1.1200 . ?
B12 H12 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
C13 C1 B3 117.80(9) . . ?
C13 C1 B2 120.13(8) . . ?
B3 C1 B2 62.70(7) . . ?
C13 C1 B6 120.07(8) . . ?
B3 C1 B6 113.61(8) . . ?
B2 C1 B6 61.95(7) . . ?
C13 C1 B5 118.35(8) . . ?
B3 C1 B5 112.89(8) . . ?
B2 C1 B5 112.86(8) . . ?
B6 C1 B5 62.11(7) . . ?
C13 C1 B4 116.44(8) . . ?
B3 C1 B4 62.04(7) . . ?
B2 C1 B4 113.60(8) . . ?
B6 C1 B4 113.48(8) . . ?
B5 C1 B4 62.01(7) . . ?
C21 C7 B3 117.55(10) . . ?
C21 C7 B2 117.64(9) . . ?
B3 C7 B2 62.96(7) . . ?
C21 C7 B8 118.39(10) . . ?
B3 C7 B8 62.19(7) . . ?
B2 C7 B8 114.09(8) . . ?
C21 C7 B12 119.62(9) . . ?
B3 C7 B12 113.25(8) . . ?
B2 C7 B12 113.10(9) . . ?
B8 C7 B12 62.22(7) . . ?
C21 C7 B11 119.09(10) . . ?
B3 C7 B11 113.48(8) . . ?
B2 C7 B11 61.77(7) . . ?
B8 C7 B11 113.43(8) . . ?
B12 C7 B11 62.02(7) . . ?
C14 C13 C1 114.16(8) . . ?
C14 C13 H13A 108.7 . . ?
C1 C13 H13A 108.7 . . ?
C14 C13 H13B 108.7 . . ?
C1 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
C15 C14 C19 118.24(10) . . ?
C15 C14 C13 121.23(10) . . ?
C19 C14 C13 120.49(9) . . ?
C16 C15 C14 120.69(10) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C17 121.33(10) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 H16 119.3 . . ?
C16 C17 C18 117.86(10) . . ?
C16 C17 C20 119.14(9) . . ?
C18 C17 C20 122.99(10) . . ?
C19 C18 C17 120.69(10) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C14 121.16(10) . . ?
C18 C19 H19 119.4 . . ?
C14 C19 H19 119.4 . . ?
C20 C20 C17 126.30(13) 3_575 . ?
C20 C20 H21 116.8 3_575 . ?
C17 C20 H21 116.8 . . ?
C7 C21 H21A 109.5 . . ?
C7 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C7 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C7 B2 C1 102.22(8) . . ?
C7 B2 B11 59.78(7) . . ?
C1 B2 B11 105.73(8) . . ?
C7 B2 B6 106.05(8) . . ?
C1 B2 B6 59.19(7) . . ?
B11 B2 B6 60.27(7) . . ?
C7 B2 B3 58.43(7) . . ?
C1 B2 B3 58.31(6) . . ?
B11 B2 B3 108.18(8) . . ?
B6 B2 B3 107.78(8) . . ?
C7 B2 H2 124.5 . . ?
C1 B2 H2 124.9 . . ?
B11 B2 H2 121.4 . . ?
B6 B2 H2 121.7 . . ?
B3 B2 H2 121.8 . . ?
C7 B3 C1 102.88(8) . . ?
C7 B3 B4 106.01(8) . . ?
C1 B3 B4 59.57(6) . . ?
C7 B3 B8 59.45(7) . . ?
C1 B3 B8 106.10(8) . . ?
B4 B3 B8 60.17(7) . . ?
C7 B3 B2 58.62(7) . . ?
C1 B3 B2 58.99(6) . . ?
B4 B3 B2 108.57(8) . . ?
B8 B3 B2 108.30(8) . . ?
C7 B3 H3 124.6 . . ?
C1 B3 H3 124.3 . . ?
B4 B3 H3 121.5 . . ?
B8 B3 H3 121.6 . . ?
B2 B3 H3 121.3 . . ?
C1 B4 B3 58.40(6) . . ?
C1 B4 B8 105.02(8) . . ?
B3 B4 B8 59.95(7) . . ?
C1 B4 B5 58.97(6) . . ?
B3 B4 B5 107.44(8) . . ?
B8 B4 B5 107.84(9) . . ?
C1 B4 B9 105.37(8) . . ?
B3 B4 B9 107.91(9) . . ?
B8 B4 B9 60.13(7) . . ?
B5 B4 B9 59.94(7) . . ?
C1 B4 H4 124.4 . . ?
B3 B4 H4 121.9 . . ?
B8 B4 H4 122.3 . . ?
B5 B4 H4 121.7 . . ?
B9 B4 H4 122.1 . . ?
C1 B5 B4 59.02(6) . . ?
C1 B5 B10 105.49(8) . . ?
B4 B5 B10 108.48(9) . . ?
C1 B5 B6 58.89(6) . . ?
B4 B5 B6 108.39(8) . . ?
B10 B5 B6 60.27(7) . . ?
C1 B5 B9 105.64(8) . . ?
B4 B5 B9 60.22(7) . . ?
B10 B5 B9 60.31(7) . . ?
B6 B5 B9 108.67(9) . . ?
C1 B5 H5 124.2 . . ?
B4 B5 H5 121.3 . . ?
B10 B5 H5 122.0 . . ?
B6 B5 H5 121.2 . . ?
B9 B5 H5 121.9 . . ?
C1 B6 B2 58.86(6) . . ?
C1 B6 B11 105.03(8) . . ?
B2 B6 B11 59.69(7) . . ?
C1 B6 B5 59.00(6) . . ?
B2 B6 B5 107.81(8) . . ?
B11 B6 B5 107.68(8) . . ?
C1 B6 B10 105.24(8) . . ?
B2 B6 B10 107.68(9) . . ?
B11 B6 B10 59.93(7) . . ?
B5 B6 B10 59.85(7) . . ?
C1 B6 H6 124.2 . . ?
B2 B6 H6 121.7 . . ?
B11 B6 H6 122.5 . . ?
B5 B6 H6 121.6 . . ?
B10 B6 H6 122.4 . . ?
C7 B8 B3 58.36(7) . . ?
C7 B8 B4 104.94(8) . . ?
B3 B8 B4 59.88(7) . . ?
C7 B8 B12 58.95(7) . . ?
B3 B8 B12 107.46(8) . . ?
B4 B8 B12 107.97(8) . . ?
C7 B8 B9 105.36(8) . . ?
B3 B8 B9 107.94(8) . . ?
B4 B8 B9 60.24(7) . . ?
B12 B8 B9 59.99(7) . . ?
C7 B8 H8 124.4 . . ?
B3 B8 H8 121.9 . . ?
B4 B8 H8 122.3 . . ?
B12 B8 H8 121.6 . . ?
B9 B8 H8 122.0 . . ?
B5 B9 B12 107.25(8) . . ?
B5 B9 B8 107.36(8) . . ?
B12 B9 B8 59.97(7) . . ?
B5 B9 B4 59.84(7) . . ?
B12 B9 B4 107.45(8) . . ?
B8 B9 B4 59.62(7) . . ?
B5 B9 B10 59.81(7) . . ?
B12 B9 B10 59.77(7) . . ?
B8 B9 B10 107.81(8) . . ?
B4 B9 B10 107.78(8) . . ?
B5 B9 H9 122.2 . . ?
B12 B9 H9 122.1 . . ?
B8 B9 H9 122.0 . . ?
B4 B9 H9 122.0 . . ?
B10 B9 H9 121.8 . . ?
B11 B10 B5 107.55(9) . . ?
B11 B10 B12 60.07(7) . . ?
B5 B10 B12 107.45(9) . . ?
B11 B10 B6 59.73(7) . . ?
B5 B10 B6 59.88(7) . . ?
B12 B10 B6 107.66(9) . . ?
B11 B10 B9 108.16(9) . . ?
B5 B10 B9 59.87(7) . . ?
B12 B10 B9 59.96(7) . . ?
B6 B10 B9 108.01(9) . . ?
B11 B10 H10 121.8 . . ?
B5 B10 H10 122.1 . . ?
B12 B10 H10 121.9 . . ?
B6 B10 H10 121.9 . . ?
B9 B10 H10 121.6 . . ?
C7 B11 B2 58.45(7) . . ?
C7 B11 B6 104.85(8) . . ?
B2 B11 B6 60.04(7) . . ?
C7 B11 B10 105.13(8) . . ?
B2 B11 B10 108.29(9) . . ?
B6 B11 B10 60.35(7) . . ?
C7 B11 B12 58.84(7) . . ?
B2 B11 B12 107.75(9) . . ?
B6 B11 B12 108.07(9) . . ?
B10 B11 B12 59.97(7) . . ?
C7 B11 H11 124.7 . . ?
B2 B11 H11 121.6 . . ?
B6 B11 H11 122.2 . . ?
B10 B11 H11 122.0 . . ?
B12 B11 H11 121.6 . . ?
C7 B12 B10 105.36(8) . . ?
C7 B12 B11 59.14(7) . . ?
B10 B12 B11 59.96(7) . . ?
C7 B12 B8 58.83(7) . . ?
B10 B12 B8 108.26(9) . . ?
B11 B12 B8 108.30(9) . . ?
C7 B12 B9 105.30(9) . . ?
B10 B12 B9 60.27(7) . . ?
B11 B12 B9 108.32(9) . . ?
B8 B12 B9 60.04(7) . . ?
C7 B12 H12 124.3 . . ?
B10 B12 H12 122.1 . . ?
B11 B12 H12 121.3 . . ?
B8 B12 H12 121.4 . . ?
B9 B12 H12 122.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
B3 C1 C13 C14 84.20(11) . . . . ?
B2 C1 C13 C14 11.27(14) . . . . ?
B6 C1 C13 C14 -61.73(12) . . . . ?
B5 C1 C13 C14 -134.16(9) . . . . ?
B4 C1 C13 C14 154.94(9) . . . . ?
C1 C13 C14 C15 87.61(12) . . . . ?
C1 C13 C14 C19 -90.24(12) . . . . ?
C19 C14 C15 C16 1.69(16) . . . . ?
C13 C14 C15 C16 -176.21(10) . . . . ?
C14 C15 C16 C17 -1.36(17) . . . . ?
C15 C16 C17 C18 -0.11(16) . . . . ?
C15 C16 C17 C20 -179.18(10) . . . . ?
C16 C17 C18 C19 1.22(15) . . . . ?
C20 C17 C18 C19 -179.76(10) . . . . ?
C17 C18 C19 C14 -0.87(16) . . . . ?
C15 C14 C19 C18 -0.59(16) . . . . ?
C13 C14 C19 C18 177.33(9) . . . . ?
C16 C17 C20 C20 169.44(14) . . . 3_575 ?
C18 C17 C20 C20 -9.6(2) . . . 3_575 ?
C21 C7 B2 C1 -148.78(10) . . . . ?
B3 C7 B2 C1 -40.19(7) . . . . ?
B8 C7 B2 C1 -3.50(11) . . . . ?
B12 C7 B2 C1 65.13(10) . . . . ?
B11 C7 B2 C1 101.24(9) . . . . ?
C21 C7 B2 B11 109.98(11) . . . . ?
B3 C7 B2 B11 -141.43(9) . . . . ?
B8 C7 B2 B11 -104.74(10) . . . . ?
B12 C7 B2 B11 -36.11(9) . . . . ?
C21 C7 B2 B6 150.10(10) . . . . ?
B3 C7 B2 B6 -101.31(9) . . . . ?
B8 C7 B2 B6 -64.62(11) . . . . ?
B12 C7 B2 B6 4.01(12) . . . . ?
B11 C7 B2 B6 40.12(8) . . . . ?
C21 C7 B2 B3 -108.59(11) . . . . ?
B8 C7 B2 B3 36.69(8) . . . . ?
B12 C7 B2 B3 105.32(10) . . . . ?
B11 C7 B2 B3 141.43(9) . . . . ?
C13 C1 B2 C7 148.14(9) . . . . ?
B3 C1 B2 C7 40.25(8) . . . . ?
B6 C1 B2 C7 -101.55(9) . . . . ?
B5 C1 B2 C7 -64.67(10) . . . . ?
B4 C1 B2 C7 3.51(11) . . . . ?
C13 C1 B2 B11 -150.15(9) . . . . ?
B3 C1 B2 B11 101.95(9) . . . . ?
B6 C1 B2 B11 -39.84(8) . . . . ?
B5 C1 B2 B11 -2.96(11) . . . . ?
B4 C1 B2 B11 65.22(11) . . . . ?
C13 C1 B2 B6 -110.31(10) . . . . ?
B3 C1 B2 B6 141.79(8) . . . . ?
B5 C1 B2 B6 36.88(8) . . . . ?
B4 C1 B2 B6 105.06(9) . . . . ?
C13 C1 B2 B3 107.89(10) . . . . ?
B6 C1 B2 B3 -141.79(8) . . . . ?
B5 C1 B2 B3 -104.92(9) . . . . ?
B4 C1 B2 B3 -36.73(8) . . . . ?
C21 C7 B3 C1 149.40(10) . . . . ?
B2 C7 B3 C1 40.66(7) . . . . ?
B8 C7 B3 C1 -101.26(8) . . . . ?
B12 C7 B3 C1 -64.41(10) . . . . ?
B11 C7 B3 C1 3.87(11) . . . . ?
C21 C7 B3 B4 -148.96(10) . . . . ?
B2 C7 B3 B4 102.31(9) . . . . ?
B8 C7 B3 B4 -39.62(8) . . . . ?
B12 C7 B3 B4 -2.77(11) . . . . ?
B11 C7 B3 B4 65.51(10) . . . . ?
C21 C7 B3 B8 -109.34(11) . . . . ?
B2 C7 B3 B8 141.93(8) . . . . ?
B12 C7 B3 B8 36.85(8) . . . . ?
B11 C7 B3 B8 105.13(9) . . . . ?
C21 C7 B3 B2 108.73(11) . . . . ?
B8 C7 B3 B2 -141.93(8) . . . . ?
B12 C7 B3 B2 -105.07(9) . . . . ?
B11 C7 B3 B2 -36.79(8) . . . . ?
C13 C1 B3 C7 -151.96(8) . . . . ?
B2 C1 B3 C7 -40.47(7) . . . . ?
B6 C1 B3 C7 -3.91(10) . . . . ?
B5 C1 B3 C7 64.40(10) . . . . ?
B4 C1 B3 C7 101.18(9) . . . . ?
C13 C1 B3 B4 106.86(10) . . . . ?
B2 C1 B3 B4 -141.65(8) . . . . ?
B6 C1 B3 B4 -105.09(9) . . . . ?
B5 C1 B3 B4 -36.78(8) . . . . ?
C13 C1 B3 B8 146.51(9) . . . . ?
B2 C1 B3 B8 -102.00(9) . . . . ?
B6 C1 B3 B8 -65.44(10) . . . . ?
B5 C1 B3 B8 2.87(11) . . . . ?
B4 C1 B3 B8 39.65(8) . . . . ?
C13 C1 B3 B2 -111.49(9) . . . . ?
B6 C1 B3 B2 36.56(8) . . . . ?
B5 C1 B3 B2 104.87(9) . . . . ?
B4 C1 B3 B2 141.65(8) . . . . ?
C1 B2 B3 C7 132.17(8) . . . . ?
B11 B2 B3 C7 34.55(8) . . . . ?
B6 B2 B3 C7 98.26(9) . . . . ?
C7 B2 B3 C1 -132.17(8) . . . . ?
B11 B2 B3 C1 -97.62(9) . . . . ?
B6 B2 B3 C1 -33.91(8) . . . . ?
C7 B2 B3 B4 -97.81(9) . . . . ?
C1 B2 B3 B4 34.36(8) . . . . ?
B11 B2 B3 B4 -63.26(11) . . . . ?
B6 B2 B3 B4 0.46(11) . . . . ?
C7 B2 B3 B8 -34.01(8) . . . . ?
C1 B2 B3 B8 98.16(9) . . . . ?
B11 B2 B3 B8 0.54(11) . . . . ?
B6 B2 B3 B8 64.25(10) . . . . ?
C13 C1 B4 B3 -109.01(10) . . . . ?
B2 C1 B4 B3 36.99(8) . . . . ?
B6 C1 B4 B3 105.29(9) . . . . ?
B5 C1 B4 B3 141.34(9) . . . . ?
C13 C1 B4 B8 -148.30(9) . . . . ?
B3 C1 B4 B8 -39.30(8) . . . . ?
B2 C1 B4 B8 -2.30(11) . . . . ?
B6 C1 B4 B8 65.99(10) . . . . ?
B5 C1 B4 B8 102.04(9) . . . . ?
C13 C1 B4 B5 109.65(10) . . . . ?
B3 C1 B4 B5 -141.34(9) . . . . ?
B2 C1 B4 B5 -104.35(9) . . . . ?
B6 C1 B4 B5 -36.05(9) . . . . ?
C13 C1 B4 B9 149.14(9) . . . . ?
B3 C1 B4 B9 -101.85(9) . . . . ?
B2 C1 B4 B9 -64.86(10) . . . . ?
B6 C1 B4 B9 3.44(11) . . . . ?
B5 C1 B4 B9 39.49(8) . . . . ?
C7 B3 B4 C1 -95.76(9) . . . . ?
B8 B3 B4 C1 -135.03(9) . . . . ?
B2 B3 B4 C1 -34.13(8) . . . . ?
C7 B3 B4 B8 39.27(8) . . . . ?
C1 B3 B4 B8 135.03(9) . . . . ?
B2 B3 B4 B8 100.91(9) . . . . ?
C7 B3 B4 B5 -61.63(10) . . . . ?
C1 B3 B4 B5 34.13(8) . . . . ?
B8 B3 B4 B5 -100.90(9) . . . . ?
B2 B3 B4 B5 0.00(11) . . . . ?
C7 B3 B4 B9 1.61(11) . . . . ?
C1 B3 B4 B9 97.37(9) . . . . ?
B8 B3 B4 B9 -37.67(8) . . . . ?
B2 B3 B4 B9 63.24(10) . . . . ?
C13 C1 B5 B4 -106.63(10) . . . . ?
B3 C1 B5 B4 36.79(8) . . . . ?
B2 C1 B5 B4 105.55(9) . . . . ?
B6 C1 B5 B4 142.36(9) . . . . ?
C13 C1 B5 B10 150.82(9) . . . . ?
B3 C1 B5 B10 -65.76(10) . . . . ?
B2 C1 B5 B10 2.99(11) . . . . ?
B6 C1 B5 B10 39.81(8) . . . . ?
B4 C1 B5 B10 -102.55(9) . . . . ?
C13 C1 B5 B6 111.01(10) . . . . ?
B3 C1 B5 B6 -105.57(9) . . . . ?
B2 C1 B5 B6 -36.81(8) . . . . ?
B4 C1 B5 B6 -142.36(9) . . . . ?
C13 C1 B5 B9 -146.32(9) . . . . ?
B3 C1 B5 B9 -2.90(11) . . . . ?
B2 C1 B5 B9 65.85(10) . . . . ?
B6 C1 B5 B9 102.67(9) . . . . ?
B4 C1 B5 B9 -39.69(8) . . . . ?
B3 B4 B5 C1 -33.89(8) . . . . ?
B8 B4 B5 C1 -97.13(9) . . . . ?
B9 B4 B5 C1 -134.88(9) . . . . ?
C1 B4 B5 B10 97.34(9) . . . . ?
B3 B4 B5 B10 63.44(10) . . . . ?
B8 B4 B5 B10 0.20(11) . . . . ?
B9 B4 B5 B10 -37.55(8) . . . . ?
C1 B4 B5 B6 33.44(8) . . . . ?
B3 B4 B5 B6 -0.46(12) . . . . ?
B8 B4 B5 B6 -63.70(11) . . . . ?
B9 B4 B5 B6 -101.45(10) . . . . ?
C1 B4 B5 B9 134.88(9) . . . . ?
B3 B4 B5 B9 100.99(9) . . . . ?
B8 B4 B5 B9 37.75(8) . . . . ?
C13 C1 B6 B2 110.40(10) . . . . ?
B3 C1 B6 B2 -36.85(8) . . . . ?
B5 C1 B6 B2 -141.27(9) . . . . ?
B4 C1 B6 B2 -105.26(9) . . . . ?
C13 C1 B6 B11 149.81(9) . . . . ?
B3 C1 B6 B11 2.55(11) . . . . ?
B2 C1 B6 B11 39.40(8) . . . . ?
B5 C1 B6 B11 -101.87(9) . . . . ?
B4 C1 B6 B11 -65.86(10) . . . . ?
C13 C1 B6 B5 -108.33(10) . . . . ?
B3 C1 B6 B5 104.41(9) . . . . ?
B2 C1 B6 B5 141.27(9) . . . . ?
B4 C1 B6 B5 36.01(8) . . . . ?
C13 C1 B6 B10 -147.88(9) . . . . ?
B3 C1 B6 B10 64.86(11) . . . . ?
B2 C1 B6 B10 101.72(9) . . . . ?
B5 C1 B6 B10 -39.55(8) . . . . ?
B4 C1 B6 B10 -3.54(11) . . . . ?
C7 B2 B6 C1 94.87(8) . . . . ?
B11 B2 B6 C1 134.76(8) . . . . ?
B3 B2 B6 C1 33.55(7) . . . . ?
C7 B2 B6 B11 -39.88(8) . . . . ?
C1 B2 B6 B11 -134.76(8) . . . . ?
B3 B2 B6 B11 -101.20(9) . . . . ?
C7 B2 B6 B5 60.59(11) . . . . ?
C1 B2 B6 B5 -34.28(8) . . . . ?
B11 B2 B6 B5 100.47(9) . . . . ?
B3 B2 B6 B5 -0.73(11) . . . . ?
C7 B2 B6 B10 -2.59(11) . . . . ?
C1 B2 B6 B10 -97.46(9) . . . . ?
B11 B2 B6 B10 37.30(8) . . . . ?
B3 B2 B6 B10 -63.91(11) . . . . ?
B4 B5 B6 C1 -33.49(8) . . . . ?
B10 B5 B6 C1 -134.73(9) . . . . ?
B9 B5 B6 C1 -97.38(9) . . . . ?
C1 B5 B6 B2 34.23(8) . . . . ?
B4 B5 B6 B2 0.74(12) . . . . ?
B10 B5 B6 B2 -100.50(9) . . . . ?
B9 B5 B6 B2 -63.15(11) . . . . ?
C1 B5 B6 B11 97.23(9) . . . . ?
B4 B5 B6 B11 63.75(11) . . . . ?
B10 B5 B6 B11 -37.49(8) . . . . ?
B9 B5 B6 B11 -0.15(11) . . . . ?
C1 B5 B6 B10 134.73(9) . . . . ?
B4 B5 B6 B10 101.24(10) . . . . ?
B9 B5 B6 B10 37.35(8) . . . . ?
C21 C7 B8 B3 108.02(11) . . . . ?
B2 C7 B8 B3 -36.99(8) . . . . ?
B12 C7 B8 B3 -141.48(9) . . . . ?
B11 C7 B8 B3 -105.21(9) . . . . ?
C21 C7 B8 B4 147.25(10) . . . . ?
B3 C7 B8 B4 39.24(8) . . . . ?
B2 C7 B8 B4 2.25(11) . . . . ?
B12 C7 B8 B4 -102.24(9) . . . . ?
B11 C7 B8 B4 -65.98(11) . . . . ?
C21 C7 B8 B12 -110.51(11) . . . . ?
B3 C7 B8 B12 141.48(9) . . . . ?
B2 C7 B8 B12 104.49(10) . . . . ?
B11 C7 B8 B12 36.26(9) . . . . ?
C21 C7 B8 B9 -150.10(10) . . . . ?
B3 C7 B8 B9 101.89(9) . . . . ?
B2 C7 B8 B9 64.90(11) . . . . ?
B12 C7 B8 B9 -39.59(8) . . . . ?
B11 C7 B8 B9 -3.32(11) . . . . ?
C1 B3 B8 C7 95.68(9) . . . . ?
B4 B3 B8 C7 135.04(9) . . . . ?
B2 B3 B8 C7 33.68(8) . . . . ?
C7 B3 B8 B4 -135.04(9) . . . . ?
C1 B3 B8 B4 -39.36(8) . . . . ?
B2 B3 B8 B4 -101.37(9) . . . . ?
C7 B3 B8 B12 -34.01(8) . . . . ?
C1 B3 B8 B12 61.67(10) . . . . ?
B4 B3 B8 B12 101.03(9) . . . . ?
B2 B3 B8 B12 -0.34(11) . . . . ?
C7 B3 B8 B9 -97.32(9) . . . . ?
C1 B3 B8 B9 -1.64(11) . . . . ?
B4 B3 B8 B9 37.72(8) . . . . ?
B2 B3 B8 B9 -63.64(11) . . . . ?
C1 B4 B8 C7 0.04(10) . . . . ?
B3 B4 B8 C7 -38.50(8) . . . . ?
B5 B4 B8 C7 61.73(10) . . . . ?
B9 B4 B8 C7 99.39(9) . . . . ?
C1 B4 B8 B3 38.55(7) . . . . ?
B5 B4 B8 B3 100.23(9) . . . . ?
B9 B4 B8 B3 137.89(9) . . . . ?
C1 B4 B8 B12 -61.62(10) . . . . ?
B3 B4 B8 B12 -100.17(9) . . . . ?
B5 B4 B8 B12 0.06(11) . . . . ?
B9 B4 B8 B12 37.72(8) . . . . ?
C1 B4 B8 B9 -99.34(9) . . . . ?
B3 B4 B8 B9 -137.89(9) . . . . ?
B5 B4 B8 B9 -37.66(8) . . . . ?
C1 B5 B9 B12 -61.42(10) . . . . ?
B4 B5 B9 B12 -100.53(9) . . . . ?
B10 B5 B9 B12 37.77(8) . . . . ?
B6 B5 B9 B12 0.44(11) . . . . ?
C1 B5 B9 B8 1.71(11) . . . . ?
B4 B5 B9 B8 -37.40(8) . . . . ?
B10 B5 B9 B8 100.89(9) . . . . ?
B6 B5 B9 B8 63.57(11) . . . . ?
C1 B5 B9 B4 39.11(8) . . . . ?
B10 B5 B9 B4 138.30(9) . . . . ?
B6 B5 B9 B4 100.97(9) . . . . ?
C1 B5 B9 B10 -99.18(9) . . . . ?
B4 B5 B9 B10 -138.30(9) . . . . ?
B6 B5 B9 B10 -37.33(8) . . . . ?
C7 B8 B9 B5 -61.18(11) . . . . ?
B3 B8 B9 B5 -0.06(12) . . . . ?
B4 B8 B9 B5 37.50(8) . . . . ?
B12 B8 B9 B5 -100.27(9) . . . . ?
C7 B8 B9 B12 39.09(8) . . . . ?
B3 B8 B9 B12 100.21(9) . . . . ?
B4 B8 B9 B12 137.77(9) . . . . ?
C7 B8 B9 B4 -98.68(9) . . . . ?
B3 B8 B9 B4 -37.56(8) . . . . ?
B12 B8 B9 B4 -137.77(9) . . . . ?
C7 B8 B9 B10 1.89(11) . . . . ?
B3 B8 B9 B10 63.01(11) . . . . ?
B4 B8 B9 B10 100.57(9) . . . . ?
B12 B8 B9 B10 -37.20(8) . . . . ?
C1 B4 B9 B5 -39.03(8) . . . . ?
B3 B4 B9 B5 -100.19(9) . . . . ?
B8 B4 B9 B5 -137.78(9) . . . . ?
C1 B4 B9 B12 61.16(10) . . . . ?
B3 B4 B9 B12 0.00(11) . . . . ?
B8 B4 B9 B12 -37.58(8) . . . . ?
B5 B4 B9 B12 100.19(9) . . . . ?
C1 B4 B9 B8 98.75(9) . . . . ?
B3 B4 B9 B8 37.59(8) . . . . ?
B5 B4 B9 B8 137.78(9) . . . . ?
C1 B4 B9 B10 -1.88(11) . . . . ?
B3 B4 B9 B10 -63.04(11) . . . . ?
B8 B4 B9 B10 -100.63(9) . . . . ?
B5 B4 B9 B10 37.15(8) . . . . ?
C1 B5 B10 B11 -1.77(11) . . . . ?
B4 B5 B10 B11 -63.70(10) . . . . ?
B6 B5 B10 B11 37.37(8) . . . . ?
B9 B5 B10 B11 -101.21(9) . . . . ?
C1 B5 B10 B12 61.54(10) . . . . ?
B4 B5 B10 B12 -0.39(11) . . . . ?
B6 B5 B10 B12 100.68(9) . . . . ?
B9 B5 B10 B12 -37.90(8) . . . . ?
C1 B5 B10 B6 -39.14(8) . . . . ?
B4 B5 B10 B6 -101.07(9) . . . . ?
B9 B5 B10 B6 -138.58(9) . . . . ?
C1 B5 B10 B9 99.44(9) . . . . ?
B4 B5 B10 B9 37.51(8) . . . . ?
B6 B5 B10 B9 138.58(9) . . . . ?
C1 B6 B10 B11 -98.79(9) . . . . ?
B2 B6 B10 B11 -37.19(8) . . . . ?
B5 B6 B10 B11 -137.92(9) . . . . ?
C1 B6 B10 B5 39.14(8) . . . . ?
B2 B6 B10 B5 100.73(9) . . . . ?
B11 B6 B10 B5 137.92(9) . . . . ?
C1 B6 B10 B12 -61.18(11) . . . . ?
B2 B6 B10 B12 0.42(11) . . . . ?
B11 B6 B10 B12 37.61(8) . . . . ?
B5 B6 B10 B12 -100.31(9) . . . . ?
C1 B6 B10 B9 2.15(11) . . . . ?
B2 B6 B10 B9 63.74(11) . . . . ?
B11 B6 B10 B9 100.93(10) . . . . ?
B5 B6 B10 B9 -36.99(8) . . . . ?
B5 B9 B10 B11 100.17(9) . . . . ?
B12 B9 B10 B11 -37.23(8) . . . . ?
B8 B9 B10 B11 0.06(12) . . . . ?
B4 B9 B10 B11 63.01(11) . . . . ?
B12 B9 B10 B5 -137.40(9) . . . . ?
B8 B9 B10 B5 -100.11(9) . . . . ?
B4 B9 B10 B5 -37.16(8) . . . . ?
B5 B9 B10 B12 137.40(9) . . . . ?
B8 B9 B10 B12 37.28(8) . . . . ?
B4 B9 B10 B12 100.23(9) . . . . ?
B5 B9 B10 B6 36.99(8) . . . . ?
B12 B9 B10 B6 -100.40(9) . . . . ?
B8 B9 B10 B6 -63.12(11) . . . . ?
B4 B9 B10 B6 -0.17(12) . . . . ?
C21 C7 B11 B2 -107.69(11) . . . . ?
B3 C7 B11 B2 37.26(8) . . . . ?
B8 C7 B11 B2 105.79(9) . . . . ?
B12 C7 B11 B2 142.13(9) . . . . ?
C21 C7 B11 B6 -147.42(10) . . . . ?
B3 C7 B11 B6 -2.47(11) . . . . ?
B2 C7 B11 B6 -39.73(8) . . . . ?
B8 C7 B11 B6 66.06(11) . . . . ?
B12 C7 B11 B6 102.40(9) . . . . ?
C21 C7 B11 B10 149.88(10) . . . . ?
B3 C7 B11 B10 -65.17(11) . . . . ?
B2 C7 B11 B10 -102.44(9) . . . . ?
B8 C7 B11 B10 3.36(12) . . . . ?
B12 C7 B11 B10 39.70(8) . . . . ?
C21 C7 B11 B12 110.18(11) . . . . ?
B3 C7 B11 B12 -104.87(10) . . . . ?
B2 C7 B11 B12 -142.13(9) . . . . ?
B8 C7 B11 B12 -36.34(9) . . . . ?
C1 B2 B11 C7 -95.19(8) . . . . ?
B6 B2 B11 C7 -134.51(9) . . . . ?
B3 B2 B11 C7 -33.99(8) . . . . ?
C7 B2 B11 B6 134.51(9) . . . . ?
C1 B2 B11 B6 39.32(8) . . . . ?
B3 B2 B11 B6 100.51(9) . . . . ?
C7 B2 B11 B10 96.88(9) . . . . ?
C1 B2 B11 B10 1.69(11) . . . . ?
B6 B2 B11 B10 -37.63(8) . . . . ?
B3 B2 B11 B10 62.88(11) . . . . ?
C7 B2 B11 B12 33.47(8) . . . . ?
C1 B2 B11 B12 -61.72(11) . . . . ?
B6 B2 B11 B12 -101.04(10) . . . . ?
B3 B2 B11 B12 -0.52(12) . . . . ?
C1 B6 B11 C7 -0.05(10) . . . . ?
B2 B6 B11 C7 38.95(8) . . . . ?
B5 B6 B11 C7 -61.74(10) . . . . ?
B10 B6 B11 C7 -99.20(9) . . . . ?
C1 B6 B11 B2 -39.00(7) . . . . ?
B5 B6 B11 B2 -100.69(9) . . . . ?
B10 B6 B11 B2 -138.15(9) . . . . ?
C1 B6 B11 B10 99.15(9) . . . . ?
B2 B6 B11 B10 138.15(9) . . . . ?
B5 B6 B11 B10 37.46(8) . . . . ?
C1 B6 B11 B12 61.49(10) . . . . ?
B2 B6 B11 B12 100.49(9) . . . . ?
B5 B6 B11 B12 -0.21(11) . . . . ?
B10 B6 B11 B12 -37.67(8) . . . . ?
B5 B10 B11 C7 61.27(10) . . . . ?
B12 B10 B11 C7 -39.14(8) . . . . ?
B6 B10 B11 C7 98.71(9) . . . . ?
B9 B10 B11 C7 -1.97(11) . . . . ?
B5 B10 B11 B2 0.06(12) . . . . ?
B12 B10 B11 B2 -100.36(9) . . . . ?
B6 B10 B11 B2 37.50(8) . . . . ?
B9 B10 B11 B2 -63.18(11) . . . . ?
B5 B10 B11 B6 -37.44(8) . . . . ?
B12 B10 B11 B6 -137.85(9) . . . . ?
B9 B10 B11 B6 -100.68(10) . . . . ?
B5 B10 B11 B12 100.41(9) . . . . ?
B6 B10 B11 B12 137.85(9) . . . . ?
B9 B10 B11 B12 37.18(8) . . . . ?
C21 C7 B12 B10 -149.08(11) . . . . ?
B3 C7 B12 B10 65.49(11) . . . . ?
B2 C7 B12 B10 -3.73(12) . . . . ?
B8 C7 B12 B10 102.34(9) . . . . ?
B11 C7 B12 B10 -39.74(8) . . . . ?
C21 C7 B12 B11 -109.34(12) . . . . ?
B3 C7 B12 B11 105.24(10) . . . . ?
B2 C7 B12 B11 36.01(9) . . . . ?
B8 C7 B12 B11 142.08(9) . . . . ?
C21 C7 B12 B8 108.58(12) . . . . ?
B3 C7 B12 B8 -36.84(9) . . . . ?
B2 C7 B12 B8 -106.07(9) . . . . ?
B11 C7 B12 B8 -142.08(9) . . . . ?
C21 C7 B12 B9 148.18(10) . . . . ?
B3 C7 B12 B9 2.76(11) . . . . ?
B2 C7 B12 B9 -66.47(11) . . . . ?
B8 C7 B12 B9 39.60(8) . . . . ?
B11 C7 B12 B9 -102.48(9) . . . . ?
B11 B10 B12 C7 39.35(8) . . . . ?
B5 B10 B12 C7 -61.24(10) . . . . ?
B6 B10 B12 C7 1.89(11) . . . . ?
B9 B10 B12 C7 -99.10(9) . . . . ?
B5 B10 B12 B11 -100.59(9) . . . . ?
B6 B10 B12 B11 -37.46(8) . . . . ?
B9 B10 B12 B11 -138.45(9) . . . . ?
B11 B10 B12 B8 101.02(9) . . . . ?
B5 B10 B12 B8 0.43(11) . . . . ?
B6 B10 B12 B8 63.56(11) . . . . ?
B9 B10 B12 B8 -37.43(8) . . . . ?
B11 B10 B12 B9 138.45(9) . . . . ?
B5 B10 B12 B9 37.86(8) . . . . ?
B6 B10 B12 B9 100.99(9) . . . . ?
B2 B11 B12 C7 -33.32(8) . . . . ?
B6 B11 B12 C7 -96.75(9) . . . . ?
B10 B11 B12 C7 -134.59(9) . . . . ?
C7 B11 B12 B10 134.59(9) . . . . ?
B2 B11 B12 B10 101.27(10) . . . . ?
B6 B11 B12 B10 37.84(8) . . . . ?
C7 B11 B12 B8 33.63(8) . . . . ?
B2 B11 B12 B8 0.32(12) . . . . ?
B6 B11 B12 B8 -63.12(11) . . . . ?
B10 B11 B12 B8 -100.96(10) . . . . ?
C7 B11 B12 B9 97.24(9) . . . . ?
B2 B11 B12 B9 63.92(11) . . . . ?
B6 B11 B12 B9 0.48(12) . . . . ?
B10 B11 B12 B9 -37.35(8) . . . . ?
B3 B8 B12 C7 33.77(8) . . . . ?
B4 B8 B12 C7 96.96(9) . . . . ?
B9 B8 B12 C7 134.79(9) . . . . ?
C7 B8 B12 B10 -97.27(9) . . . . ?
B3 B8 B12 B10 -63.50(10) . . . . ?
B4 B8 B12 B10 -0.31(11) . . . . ?
B9 B8 B12 B10 37.53(8) . . . . ?
C7 B8 B12 B11 -33.76(8) . . . . ?
B3 B8 B12 B11 0.01(11) . . . . ?
B4 B8 B12 B11 63.20(11) . . . . ?
B9 B8 B12 B11 101.04(10) . . . . ?
C7 B8 B12 B9 -134.79(9) . . . . ?
B3 B8 B12 B9 -101.02(9) . . . . ?
B4 B8 B12 B9 -37.84(8) . . . . ?
B5 B9 B12 C7 61.43(10) . . . . ?
B8 B9 B12 C7 -39.01(8) . . . . ?
B4 B9 B12 C7 -1.58(11) . . . . ?
B10 B9 B12 C7 99.21(9) . . . . ?
B5 B9 B12 B10 -37.79(8) . . . . ?
B8 B9 B12 B10 -138.23(9) . . . . ?
B4 B9 B12 B10 -100.80(9) . . . . ?
B5 B9 B12 B11 -0.57(11) . . . . ?
B8 B9 B12 B11 -101.01(9) . . . . ?
B4 B9 B12 B11 -63.58(11) . . . . ?
B10 B9 B12 B11 37.22(8) . . . . ?
B5 B9 B12 B8 100.44(9) . . . . ?
B4 B9 B12 B8 37.43(8) . . . . ?
B10 B9 B12 B8 138.23(9) . . . . ?

_refine_diff_density_max         0.294
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.039

####################################################################### 
# 
# 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_13
_database_code_depnum_ccdc_archive 'CCDC 1507873'
_audit_update_record             
;
2016-10-03 deposited with the CCDC.
2016-12-13 downloaded from the CCDC.
;

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C22 H40 B20'
_chemical_formula_sum            'C22 H40 B20'
_chemical_formula_weight         520.74
_chemical_compound_source        'synthesis as described'

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   6.6255(2)
_cell_length_b                   28.5036(10)
_cell_length_c                   8.0673(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.529(2)
_cell_angle_gamma                90
_cell_volume                     1516.43(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    3342
_cell_measurement_theta_min      0.407
_cell_measurement_theta_max      28.283
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_exptl_crystal_density_diffrn    1.14
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             544
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.054
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?

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

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_number            5247
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.64
_diffrn_reflns_theta_max         26
_diffrn_reflns_theta_full        26
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_reflns_number_total             2968
_reflns_number_gt                2565
_reflns_threshold_expression     >2σ(I)

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

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_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)+(0.0660P)²+0.7084P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         2968
_refine_ls_number_parameters     191
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0487
_refine_ls_wR_factor_ref         0.1344
_refine_ls_wR_factor_gt          0.1277
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.289
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.041

#----------------------------------------------------------------------------#
#                   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'

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
C1 C 0.1332(2) 0.12250(5) 0.61211(17) 0.0202(3) Uani 1 1 d . . .
C2 C 0.0498(2) 0.17693(5) 0.64432(19) 0.0237(3) Uani 1 1 d . . .
C13 C 0.1626(2) 0.08927(5) 0.76155(19) 0.0255(3) Uani 1 1 d . . .
H13A H 0.13 0.1068 0.8616 0.031 Uiso 1 1 calc R . .
H13B H 0.0624 0.0636 0.7435 0.031 Uiso 1 1 calc R . .
C14 C 0.3701(2) 0.06752(5) 0.79882(18) 0.0226(3) Uani 1 1 d . . .
C15 C 0.5113(2) 0.08642(5) 0.92001(18) 0.0246(3) Uani 1 1 d . . .
H15 H 0.4823 0.1152 0.9721 0.029 Uiso 1 1 calc R . .
C16 C 0.6938(2) 0.06369(5) 0.96559(19) 0.0257(3) Uani 1 1 d . . .
H16 H 0.7882 0.0772 1.0482 0.031 Uiso 1 1 calc R . .
C17 C 0.7407(2) 0.02110(5) 0.89140(18) 0.0227(3) Uani 1 1 d . . .
C18 C 0.6005(2) 0.00317(5) 0.76752(19) 0.0271(4) Uani 1 1 d . . .
H18 H 0.6307 -0.0251 0.7129 0.033 Uiso 1 1 calc R . .
C19 C 0.4181(2) 0.02572(5) 0.72228(19) 0.0270(3) Uani 1 1 d . . .
H19 H 0.3249 0.0125 0.6382 0.032 Uiso 1 1 calc R . .
C20 C 0.9266(2) -0.00570(5) 0.94096(18) 0.0239(3) Uani 1 1 d . . .
H20 H 0.9439 -0.0342 0.8827 0.029 Uiso 1 1 calc R . .
C21 C 0.0175(3) 0.19193(6) 0.8197(2) 0.0352(4) Uani 1 1 d . . .
H21A H -0.0844 0.1716 0.8633 0.053 Uiso 1 1 calc R . .
H21B H -0.0297 0.2245 0.8186 0.053 Uiso 1 1 calc R . .
H21C H 0.1455 0.1894 0.8907 0.053 Uiso 1 1 calc R . .
B3 B 0.2961(3) 0.16904(6) 0.5968(2) 0.0244(4) Uani 1 1 d . . .
H3 H 0.4336 0.1757 0.6856 0.029 Uiso 1 1 calc R . .
B4 B 0.2842(2) 0.12197(6) 0.4522(2) 0.0228(4) Uani 1 1 d . . .
H4 H 0.4155 0.0976 0.4441 0.027 Uiso 1 1 calc R . .
B5 B 0.0290(3) 0.10179(6) 0.4252(2) 0.0237(4) Uani 1 1 d . . .
H5 H -0.0075 0.064 0.3997 0.028 Uiso 1 1 calc R . .
B6 B -0.1174(2) 0.13618(6) 0.5511(2) 0.0234(4) Uani 1 1 d . . .
H6 H -0.2495 0.1214 0.6104 0.028 Uiso 1 1 calc R . .
B7 B -0.1136(3) 0.19492(6) 0.4801(2) 0.0262(4) Uani 1 1 d . . .
H7 H -0.2448 0.2191 0.4912 0.031 Uiso 1 1 calc R . .
B8 B 0.1406(3) 0.21521(6) 0.5078(2) 0.0274(4) Uani 1 1 d . . .
H8 H 0.1769 0.2529 0.5372 0.033 Uiso 1 1 calc R . .
B9 B 0.2879(3) 0.18089(6) 0.3804(2) 0.0267(4) Uani 1 1 d . . .
H9 H 0.4218 0.1957 0.3236 0.032 Uiso 1 1 calc R . .
B10 B 0.1226(3) 0.13909(6) 0.2736(2) 0.0262(4) Uani 1 1 d . . .
H10 H 0.1474 0.1262 0.146 0.031 Uiso 1 1 calc R . .
B11 B -0.1273(3) 0.14786(6) 0.3355(2) 0.0262(4) Uani 1 1 d . . .
H11 H -0.267 0.1408 0.2494 0.031 Uiso 1 1 calc R . .
B12 B 0.0345(3) 0.19706(6) 0.3078(2) 0.0282(4) Uani 1 1 d . . .
H12 H 0.0015 0.2226 0.2031 0.034 Uiso 1 1 calc R . .



#----------------------------------------------------------------------------#
#                   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
C1 C13 1.531(2) . yes
C1 C2 1.676(2) . yes
C1 B5 1.702(2) . yes
C1 B4 1.707(2) . yes
C1 B3 1.722(2) . yes
C1 B6 1.730(2) . yes
C2 C21 1.513(2) . yes
C2 B8 1.701(2) . yes
C2 B7 1.707(2) . yes
C2 B6 1.727(2) . yes
C2 B3 1.727(2) . yes
C13 C14 1.5118(19) . ?
C13 H13A 0.99 . ?
C13 H13B 0.99 . ?
C14 C19 1.393(2) . ?
C14 C15 1.394(2) . ?
C15 C16 1.390(2) . ?
C15 H15 0.95 . ?
C16 C17 1.401(2) . ?
C16 H16 0.95 . ?
C17 C18 1.394(2) . ?
C17 C20 1.472(2) . ?
C18 C19 1.386(2) . ?
C18 H18 0.95 . ?
C19 H19 0.95 . ?
C20 C20 1.335(3) 3_757 ?
C20 H20 0.95 . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
B3 B9 1.774(2) . ?
B3 B4 1.775(2) . ?
B3 B8 1.779(2) . ?
B3 H3 1.12 . ?
B4 B9 1.777(2) . ?
B4 B10 1.778(2) . ?
B4 B5 1.779(2) . ?
B4 H4 1.12 . ?
B5 B6 1.767(2) . ?
B5 B10 1.777(2) . ?
B5 B11 1.782(2) . ?
B5 H5 1.12 . ?
B6 B11 1.766(2) . ?
B6 B7 1.771(2) . ?
B6 H6 1.12 . ?
B7 B11 1.774(2) . ?
B7 B8 1.774(2) . ?
B7 B12 1.778(3) . ?
B7 H7 1.12 . ?
B8 B12 1.774(3) . ?
B8 B9 1.778(3) . ?
B8 H8 1.12 . ?
B9 B10 1.783(3) . ?
B9 B12 1.784(2) . ?
B9 H9 1.12 . ?
B10 B12 1.783(3) . ?
B10 B11 1.793(2) . ?
B10 H10 1.12 . ?
B11 B12 1.792(3) . ?
B11 H11 1.12 . ?
B12 H12 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
C13 C1 C2 118.00(12) . . ?
C13 C1 B5 119.54(12) . . ?
C2 C1 B5 110.29(11) . . ?
C13 C1 B4 123.40(12) . . ?
C2 C1 B4 110.58(11) . . ?
B5 C1 B4 62.90(9) . . ?
C13 C1 B3 120.01(12) . . ?
C2 C1 B3 61.06(9) . . ?
B5 C1 B3 114.01(11) . . ?
B4 C1 B3 62.34(9) . . ?
C13 C1 B6 114.15(11) . . ?
C2 C1 B6 60.90(9) . . ?
B5 C1 B6 61.97(9) . . ?
B4 C1 B6 113.77(11) . . ?
B3 C1 B6 113.38(11) . . ?
C21 C2 C1 119.02(12) . . ?
C21 C2 B8 121.00(13) . . ?
C1 C2 B8 110.55(11) . . ?
C21 C2 B7 120.32(12) . . ?
C1 C2 B7 110.59(11) . . ?
B8 C2 B7 62.76(10) . . ?
C21 C2 B6 117.05(13) . . ?
C1 C2 B6 61.10(9) . . ?
B8 C2 B6 113.69(12) . . ?
B7 C2 B6 62.09(10) . . ?
C21 C2 B3 117.81(13) . . ?
C1 C2 B3 60.79(9) . . ?
B8 C2 B3 62.54(10) . . ?
B7 C2 B3 114.14(12) . . ?
B6 C2 B3 113.32(11) . . ?
C14 C13 C1 117.03(12) . . ?
C14 C13 H13A 108 . . ?
C1 C13 H13A 108 . . ?
C14 C13 H13B 108 . . ?
C1 C13 H13B 108 . . ?
H13A C13 H13B 107.3 . . ?
C19 C14 C15 118.34(13) . . ?
C19 C14 C13 120.33(14) . . ?
C15 C14 C13 121.11(13) . . ?
C16 C15 C14 120.87(14) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C15 C16 C17 120.90(14) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
C18 C17 C16 117.66(14) . . ?
C18 C17 C20 119.12(14) . . ?
C16 C17 C20 123.20(14) . . ?
C19 C18 C17 121.49(14) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C18 C19 C14 120.70(15) . . ?
C18 C19 H19 119.7 . . ?
C14 C19 H19 119.7 . . ?
C20 C20 C17 126.95(18) 3_757 . ?
C20 C20 H20 116.5 3_757 . ?
C17 C20 H20 116.5 . . ?
C2 C21 H21A 109.5 . . ?
C2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C1 B3 C2 58.15(9) . . ?
C1 B3 B9 104.91(12) . . ?
C2 B3 B9 104.71(11) . . ?
C1 B3 B4 58.42(9) . . ?
C2 B3 B4 105.16(11) . . ?
B9 B3 B4 60.11(10) . . ?
C1 B3 B8 104.86(11) . . ?
C2 B3 B8 58.02(9) . . ?
B9 B3 B8 60.04(10) . . ?
B4 B3 B8 107.86(12) . . ?
C1 B3 H3 124.2 . . ?
C2 B3 H3 124.3 . . ?
B9 B3 H3 122.9 . . ?
B4 B3 H3 122.1 . . ?
B8 B3 H3 122.4 . . ?
C1 B4 B3 59.24(9) . . ?
C1 B4 B9 105.39(11) . . ?
B3 B4 B9 59.92(10) . . ?
C1 B4 B10 105.01(11) . . ?
B3 B4 B10 108.07(12) . . ?
B9 B4 B10 60.19(10) . . ?
C1 B4 B5 58.41(9) . . ?
B3 B4 B5 107.82(11) . . ?
B9 B4 B5 107.96(12) . . ?
B10 B4 B5 59.94(10) . . ?
C1 B4 H4 124.3 . . ?
B3 B4 H4 121.4 . . ?
B9 B4 H4 122.1 . . ?
B10 B4 H4 122.3 . . ?
B5 B4 H4 121.8 . . ?
C1 B5 B6 59.79(9) . . ?
C1 B5 B10 105.29(12) . . ?
B6 B5 B10 108.13(12) . . ?
C1 B5 B4 58.69(9) . . ?
B6 B5 B4 108.56(12) . . ?
B10 B5 B4 60.00(10) . . ?
C1 B5 B11 105.94(11) . . ?
B6 B5 B11 59.67(9) . . ?
B10 B5 B11 60.49(10) . . ?
B4 B5 B11 108.65(12) . . ?
C1 B5 H5 124 . . ?
B6 B5 H5 121.2 . . ?
B10 B5 H5 122.2 . . ?
B4 B5 H5 121.3 . . ?
B11 B5 H5 121.9 . . ?
C2 B6 C1 58.00(8) . . ?
C2 B6 B11 105.29(12) . . ?
C1 B6 B11 105.45(11) . . ?
C2 B6 B5 105.00(11) . . ?
C1 B6 B5 58.24(9) . . ?
B11 B6 B5 60.59(10) . . ?
C2 B6 B7 58.41(9) . . ?
C1 B6 B7 105.19(11) . . ?
B11 B6 B7 60.23(10) . . ?
B5 B6 B7 108.23(12) . . ?
C2 B6 H6 124.2 . . ?
C1 B6 H6 124.2 . . ?
B11 B6 H6 122.4 . . ?
B5 B6 H6 122.1 . . ?
B7 B6 H6 122.1 . . ?
C2 B7 B6 59.51(9) . . ?
C2 B7 B11 105.77(12) . . ?
B6 B7 B11 59.76(10) . . ?
C2 B7 B8 58.46(9) . . ?
B6 B7 B8 108.08(12) . . ?
B11 B7 B8 108.50(12) . . ?
C2 B7 B12 105.11(12) . . ?
B6 B7 B12 108.15(12) . . ?
B11 B7 B12 60.61(10) . . ?
B8 B7 B12 59.92(10) . . ?
C2 B7 H7 124.2 . . ?
B6 B7 H7 121.4 . . ?
B11 B7 H7 121.8 . . ?
B8 B7 H7 121.6 . . ?
B12 B7 H7 122.2 . . ?
C2 B8 B12 105.54(12) . . ?
C2 B8 B7 58.79(9) . . ?
B12 B8 B7 60.14(10) . . ?
C2 B8 B9 105.64(12) . . ?
B12 B8 B9 60.32(10) . . ?
B7 B8 B9 108.36(12) . . ?
C2 B8 B3 59.44(9) . . ?
B12 B8 B3 108.32(12) . . ?
B7 B8 B3 108.38(12) . . ?
B9 B8 B3 59.83(10) . . ?
C2 B8 H8 124 . . ?
B12 B8 H8 122 . . ?
B7 B8 H8 121.4 . . ?
B9 B8 H8 122.1 . . ?
B3 B8 H8 121.3 . . ?
B3 B9 B8 60.12(10) . . ?
B3 B9 B4 59.97(9) . . ?
B8 B9 B4 107.82(12) . . ?
B3 B9 B10 107.90(12) . . ?
B8 B9 B10 107.54(12) . . ?
B4 B9 B10 59.92(10) . . ?
B3 B9 B12 108.09(12) . . ?
B8 B9 B12 59.73(10) . . ?
B4 B9 B12 107.99(12) . . ?
B10 B9 B12 59.98(10) . . ?
B3 B9 H9 121.6 . . ?
B8 B9 H9 122 . . ?
B4 B9 H9 121.8 . . ?
B10 B9 H9 121.9 . . ?
B12 B9 H9 121.7 . . ?
B5 B10 B4 60.06(9) . . ?
B5 B10 B9 107.83(12) . . ?
B4 B10 B9 59.89(10) . . ?
B5 B10 B12 107.87(12) . . ?
B4 B10 B12 108.04(12) . . ?
B9 B10 B12 60.06(10) . . ?
B5 B10 B11 59.91(10) . . ?
B4 B10 B11 108.24(12) . . ?
B9 B10 B11 108.26(12) . . ?
B12 B10 B11 60.17(10) . . ?
B5 B10 H10 121.9 . . ?
B4 B10 H10 121.6 . . ?
B9 B10 H10 121.7 . . ?
B12 B10 H10 121.7 . . ?
B11 B10 H10 121.5 . . ?
B6 B11 B7 60.01(10) . . ?
B6 B11 B5 59.73(9) . . ?
B7 B11 B5 107.39(12) . . ?
B6 B11 B12 107.70(12) . . ?
B7 B11 B12 59.79(10) . . ?
B5 B11 B12 107.20(12) . . ?
B6 B11 B10 107.46(12) . . ?
B7 B11 B10 107.34(12) . . ?
B5 B11 B10 59.60(10) . . ?
B12 B11 B10 59.64(10) . . ?
B6 B11 H11 121.8 . . ?
B7 B11 H11 122 . . ?
B5 B11 H11 122.2 . . ?
B12 B11 H11 122.1 . . ?
B10 B11 H11 122.2 . . ?
B8 B12 B7 59.94(10) . . ?
B8 B12 B10 107.70(12) . . ?
B7 B12 B10 107.63(12) . . ?
B8 B12 B9 59.95(10) . . ?
B7 B12 B9 107.90(12) . . ?
B10 B12 B9 59.96(10) . . ?
B8 B12 B11 107.72(12) . . ?
B7 B12 B11 59.60(10) . . ?
B10 B12 B11 60.19(10) . . ?
B9 B12 B11 108.19(12) . . ?
B8 B12 H12 121.9 . . ?
B7 B12 H12 122 . . ?
B10 B12 H12 121.8 . . ?
B9 B12 H12 121.6 . . ?
B11 B12 H12 121.7 . . ?

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
C13 C1 C2 C21 3.17(19) . . . . ?
B5 C1 C2 C21 145.54(14) . . . . ?
B4 C1 C2 C21 -146.79(14) . . . . ?
B3 C1 C2 C21 -107.52(15) . . . . ?
B6 C1 C2 C21 106.73(15) . . . . ?
C13 C1 C2 B8 150.00(12) . . . . ?
B5 C1 C2 B8 -67.64(14) . . . . ?
B4 C1 C2 B8 0.03(15) . . . . ?
B3 C1 C2 B8 39.30(12) . . . . ?
B6 C1 C2 B8 -106.45(13) . . . . ?
C13 C1 C2 B7 -142.43(13) . . . . ?
B5 C1 C2 B7 -0.06(15) . . . . ?
B4 C1 C2 B7 67.61(14) . . . . ?
B3 C1 C2 B7 106.88(13) . . . . ?
B6 C1 C2 B7 -38.87(12) . . . . ?
C13 C1 C2 B6 -103.55(13) . . . . ?
B5 C1 C2 B6 38.81(11) . . . . ?
B4 C1 C2 B6 106.49(12) . . . . ?
B3 C1 C2 B6 145.75(12) . . . . ?
C13 C1 C2 B3 110.69(14) . . . . ?
B5 C1 C2 B3 -106.94(12) . . . . ?
B4 C1 C2 B3 -39.27(11) . . . . ?
B6 C1 C2 B3 -145.75(12) . . . . ?
C2 C1 C13 C14 -124.26(14) . . . . ?
B5 C1 C13 C14 96.91(16) . . . . ?
B4 C1 C13 C14 21.6(2) . . . . ?
B3 C1 C13 C14 -53.26(18) . . . . ?
B6 C1 C13 C14 167.17(13) . . . . ?
C1 C13 C14 C19 -87.60(18) . . . . ?
C1 C13 C14 C15 97.85(17) . . . . ?
C19 C14 C15 C16 -1.2(2) . . . . ?
C13 C14 C15 C16 173.50(13) . . . . ?
C14 C15 C16 C17 -0.2(2) . . . . ?
C15 C16 C17 C18 1.8(2) . . . . ?
C15 C16 C17 C20 -176.68(14) . . . . ?
C16 C17 C18 C19 -2.0(2) . . . . ?
C20 C17 C18 C19 176.54(14) . . . . ?
C17 C18 C19 C14 0.6(2) . . . . ?
C15 C14 C19 C18 1.0(2) . . . . ?
C13 C14 C19 C18 -173.74(14) . . . . ?
C18 C17 C20 C20 -178.38(19) . . . 3_757 ?
C16 C17 C20 C20 0.0(3) . . . 3_757 ?
C13 C1 B3 C2 -107.47(14) . . . . ?
B5 C1 B3 C2 100.81(12) . . . . ?
B4 C1 B3 C2 138.01(12) . . . . ?
B6 C1 B3 C2 32.39(11) . . . . ?
C13 C1 B3 B9 154.26(12) . . . . ?
C2 C1 B3 B9 -98.27(12) . . . . ?
B5 C1 B3 B9 2.53(15) . . . . ?
B4 C1 B3 B9 39.74(11) . . . . ?
B6 C1 B3 B9 -65.88(14) . . . . ?
C13 C1 B3 B4 114.52(14) . . . . ?
C2 C1 B3 B4 -138.01(12) . . . . ?
B5 C1 B3 B4 -37.20(11) . . . . ?
B6 C1 B3 B4 -105.62(13) . . . . ?
C13 C1 B3 B8 -143.38(13) . . . . ?
C2 C1 B3 B8 -35.91(11) . . . . ?
B5 C1 B3 B8 64.89(15) . . . . ?
B4 C1 B3 B8 102.09(13) . . . . ?
B6 C1 B3 B8 -3.52(16) . . . . ?
C21 C2 B3 C1 109.48(14) . . . . ?
B8 C2 B3 C1 -138.05(12) . . . . ?
B7 C2 B3 C1 -101.01(13) . . . . ?
B6 C2 B3 C1 -32.45(11) . . . . ?
C21 C2 B3 B9 -151.88(13) . . . . ?
C1 C2 B3 B9 98.64(12) . . . . ?
B8 C2 B3 B9 -39.42(11) . . . . ?
B7 C2 B3 B9 -2.38(16) . . . . ?
B6 C2 B3 B9 66.19(14) . . . . ?
C21 C2 B3 B4 145.68(13) . . . . ?
C1 C2 B3 B4 36.19(10) . . . . ?
B8 C2 B3 B4 -101.86(13) . . . . ?
B7 C2 B3 B4 -64.82(15) . . . . ?
B6 C2 B3 B4 3.75(16) . . . . ?
C21 C2 B3 B8 -112.46(15) . . . . ?
C1 C2 B3 B8 138.05(12) . . . . ?
B7 C2 B3 B8 37.04(12) . . . . ?
B6 C2 B3 B8 105.61(13) . . . . ?
C13 C1 B4 B3 -109.32(15) . . . . ?
C2 C1 B4 B3 38.71(11) . . . . ?
B5 C1 B4 B3 141.65(12) . . . . ?
B6 C1 B4 B3 104.99(13) . . . . ?
C13 C1 B4 B9 -149.07(13) . . . . ?
C2 C1 B4 B9 -1.04(15) . . . . ?
B5 C1 B4 B9 101.90(13) . . . . ?
B3 C1 B4 B9 -39.75(11) . . . . ?
B6 C1 B4 B9 65.24(15) . . . . ?
C13 C1 B4 B10 148.32(13) . . . . ?
C2 C1 B4 B10 -63.65(14) . . . . ?
B5 C1 B4 B10 39.29(11) . . . . ?
B3 C1 B4 B10 -102.36(12) . . . . ?
B6 C1 B4 B10 2.63(16) . . . . ?
C13 C1 B4 B5 109.03(15) . . . . ?
C2 C1 B4 B5 -102.94(12) . . . . ?
B3 C1 B4 B5 -141.65(12) . . . . ?
B6 C1 B4 B5 -36.67(11) . . . . ?
C2 B3 B4 C1 -36.07(10) . . . . ?
B9 B3 B4 C1 -134.56(12) . . . . ?
B8 B3 B4 C1 -96.78(12) . . . . ?
C1 B3 B4 B9 134.56(12) . . . . ?
C2 B3 B4 B9 98.49(12) . . . . ?
B8 B3 B4 B9 37.78(12) . . . . ?
C1 B3 B4 B10 97.06(12) . . . . ?
C2 B3 B4 B10 60.99(14) . . . . ?
B9 B3 B4 B10 -37.50(11) . . . . ?
B8 B3 B4 B10 0.28(16) . . . . ?
C1 B3 B4 B5 33.72(11) . . . . ?
C2 B3 B4 B5 -2.35(15) . . . . ?
B9 B3 B4 B5 -100.85(13) . . . . ?
B8 B3 B4 B5 -63.06(15) . . . . ?
C13 C1 B5 B6 103.36(14) . . . . ?
C2 C1 B5 B6 -38.35(11) . . . . ?
B4 C1 B5 B6 -141.75(12) . . . . ?
B3 C1 B5 B6 -104.77(13) . . . . ?
C13 C1 B5 B10 -154.28(12) . . . . ?
C2 C1 B5 B10 64.01(14) . . . . ?
B4 C1 B5 B10 -39.39(11) . . . . ?
B3 C1 B5 B10 -2.41(15) . . . . ?
B6 C1 B5 B10 102.36(13) . . . . ?
C13 C1 B5 B4 -114.89(14) . . . . ?
C2 C1 B5 B4 103.40(12) . . . . ?
B3 C1 B5 B4 36.98(11) . . . . ?
B6 C1 B5 B4 141.75(12) . . . . ?
C13 C1 B5 B11 142.66(13) . . . . ?
C2 C1 B5 B11 0.95(15) . . . . ?
B4 C1 B5 B11 -102.45(13) . . . . ?
B3 C1 B5 B11 -65.47(15) . . . . ?
B6 C1 B5 B11 39.30(11) . . . . ?
B3 B4 B5 C1 -34.06(11) . . . . ?
B9 B4 B5 C1 -97.36(12) . . . . ?
B10 B4 B5 C1 -135.03(12) . . . . ?
C1 B4 B5 B6 34.36(11) . . . . ?
B3 B4 B5 B6 0.30(16) . . . . ?
B9 B4 B5 B6 -63.00(15) . . . . ?
B10 B4 B5 B6 -100.66(13) . . . . ?
C1 B4 B5 B10 135.03(12) . . . . ?
B3 B4 B5 B10 100.97(13) . . . . ?
B9 B4 B5 B10 37.66(11) . . . . ?
C1 B4 B5 B11 97.70(12) . . . . ?
B3 B4 B5 B11 63.64(15) . . . . ?
B9 B4 B5 B11 0.33(16) . . . . ?
B10 B4 B5 B11 -37.33(11) . . . . ?
C21 C2 B6 C1 -109.90(14) . . . . ?
B8 C2 B6 C1 101.28(13) . . . . ?
B7 C2 B6 C1 138.33(12) . . . . ?
B3 C2 B6 C1 32.34(11) . . . . ?
C21 C2 B6 B11 151.19(13) . . . . ?
C1 C2 B6 B11 -98.91(12) . . . . ?
B8 C2 B6 B11 2.37(15) . . . . ?
B7 C2 B6 B11 39.42(11) . . . . ?
B3 C2 B6 B11 -66.57(14) . . . . ?
C21 C2 B6 B5 -145.79(13) . . . . ?
C1 C2 B6 B5 -35.89(10) . . . . ?
B8 C2 B6 B5 65.39(15) . . . . ?
B7 C2 B6 B5 102.44(13) . . . . ?
B3 C2 B6 B5 -3.56(16) . . . . ?
C21 C2 B6 B7 111.77(14) . . . . ?
C1 C2 B6 B7 -138.33(12) . . . . ?
B8 C2 B6 B7 -37.05(12) . . . . ?
B3 C2 B6 B7 -105.99(13) . . . . ?
C13 C1 B6 C2 109.83(13) . . . . ?
B5 C1 B6 C2 -138.24(12) . . . . ?
B4 C1 B6 C2 -101.21(12) . . . . ?
B3 C1 B6 C2 -32.45(12) . . . . ?
C13 C1 B6 B11 -151.55(12) . . . . ?
C2 C1 B6 B11 98.62(12) . . . . ?
B5 C1 B6 B11 -39.62(11) . . . . ?
B4 C1 B6 B11 -2.59(16) . . . . ?
B3 C1 B6 B11 66.17(15) . . . . ?
C13 C1 B6 B5 -111.93(14) . . . . ?
C2 C1 B6 B5 138.24(12) . . . . ?
B4 C1 B6 B5 37.03(12) . . . . ?
B3 C1 B6 B5 105.79(13) . . . . ?
C13 C1 B6 B7 145.76(12) . . . . ?
C2 C1 B6 B7 35.93(11) . . . . ?
B5 C1 B6 B7 -102.31(13) . . . . ?
B4 C1 B6 B7 -65.28(14) . . . . ?
B3 C1 B6 B7 3.48(16) . . . . ?
C1 B5 B6 C2 35.79(10) . . . . ?
B10 B5 B6 C2 -61.71(14) . . . . ?
B4 B5 B6 C2 1.87(15) . . . . ?
B11 B5 B6 C2 -99.34(13) . . . . ?
B10 B5 B6 C1 -97.49(12) . . . . ?
B4 B5 B6 C1 -33.92(11) . . . . ?
B11 B5 B6 C1 -135.13(12) . . . . ?
C1 B5 B6 B11 135.13(12) . . . . ?
B10 B5 B6 B11 37.63(11) . . . . ?
B4 B5 B6 B11 101.21(13) . . . . ?
C1 B5 B6 B7 96.92(12) . . . . ?
B10 B5 B6 B7 -0.57(15) . . . . ?
B4 B5 B6 B7 63.00(15) . . . . ?
B11 B5 B6 B7 -38.21(11) . . . . ?
C21 C2 B7 B6 -106.64(16) . . . . ?
C1 C2 B7 B6 38.45(11) . . . . ?
B8 C2 B7 B6 141.64(12) . . . . ?
B3 C2 B7 B6 104.68(13) . . . . ?
C21 C2 B7 B11 -145.95(14) . . . . ?
C1 C2 B7 B11 -0.86(16) . . . . ?
B8 C2 B7 B11 102.33(13) . . . . ?
B6 C2 B7 B11 -39.31(11) . . . . ?
B3 C2 B7 B11 65.37(15) . . . . ?
C21 C2 B7 B8 111.72(16) . . . . ?
C1 C2 B7 B8 -103.19(13) . . . . ?
B6 C2 B7 B8 -141.64(12) . . . . ?
B3 C2 B7 B8 -36.96(12) . . . . ?
C21 C2 B7 B12 150.92(14) . . . . ?
C1 C2 B7 B12 -63.99(15) . . . . ?
B8 C2 B7 B12 39.20(12) . . . . ?
B6 C2 B7 B12 -102.44(13) . . . . ?
B3 C2 B7 B12 2.25(16) . . . . ?
C1 B6 B7 C2 -35.75(10) . . . . ?
B11 B6 B7 C2 -135.11(12) . . . . ?
B5 B6 B7 C2 -96.74(12) . . . . ?
C2 B6 B7 B11 135.11(12) . . . . ?
C1 B6 B7 B11 99.37(12) . . . . ?
B5 B6 B7 B11 38.37(11) . . . . ?
C2 B6 B7 B8 33.81(11) . . . . ?
C1 B6 B7 B8 -1.94(15) . . . . ?
B11 B6 B7 B8 -101.31(13) . . . . ?
B5 B6 B7 B8 -62.94(15) . . . . ?
C2 B6 B7 B12 97.20(13) . . . . ?
C1 B6 B7 B12 61.45(14) . . . . ?
B11 B6 B7 B12 -37.91(11) . . . . ?
B5 B6 B7 B12 0.46(16) . . . . ?
C21 C2 B8 B12 -150.07(14) . . . . ?
C1 C2 B8 B12 63.86(14) . . . . ?
B7 C2 B8 B12 -39.40(11) . . . . ?
B6 C2 B8 B12 -2.61(16) . . . . ?
B3 C2 B8 B12 102.40(13) . . . . ?
C21 C2 B8 B7 -110.67(15) . . . . ?
C1 C2 B8 B7 103.27(12) . . . . ?
B6 C2 B8 B7 36.79(12) . . . . ?
B3 C2 B8 B7 141.81(12) . . . . ?
C21 C2 B8 B9 147.05(14) . . . . ?
C1 C2 B8 B9 0.99(15) . . . . ?
B7 C2 B8 B9 -102.28(13) . . . . ?
B6 C2 B8 B9 -65.49(15) . . . . ?
B3 C2 B8 B9 39.52(11) . . . . ?
C21 C2 B8 B3 107.52(15) . . . . ?
C1 C2 B8 B3 -38.54(11) . . . . ?
B7 C2 B8 B3 -141.81(12) . . . . ?
B6 C2 B8 B3 -105.02(13) . . . . ?
B6 B7 B8 C2 -34.23(11) . . . . ?
B11 B7 B8 C2 -97.52(13) . . . . ?
B12 B7 B8 C2 -135.15(13) . . . . ?
C2 B7 B8 B12 135.15(13) . . . . ?
B6 B7 B8 B12 100.92(13) . . . . ?
B11 B7 B8 B12 37.63(12) . . . . ?
C2 B7 B8 B9 97.53(13) . . . . ?
B6 B7 B8 B9 63.30(15) . . . . ?
B11 B7 B8 B9 0.01(16) . . . . ?
B12 B7 B8 B9 -37.62(12) . . . . ?
C2 B7 B8 B3 34.13(11) . . . . ?
B6 B7 B8 B3 -0.10(16) . . . . ?
B11 B7 B8 B3 -63.39(16) . . . . ?
B12 B7 B8 B3 -101.02(14) . . . . ?
C1 B3 B8 C2 35.97(11) . . . . ?
B9 B3 B8 C2 134.86(12) . . . . ?
B4 B3 B8 C2 97.05(12) . . . . ?
C1 B3 B8 B12 -61.62(15) . . . . ?
C2 B3 B8 B12 -97.59(13) . . . . ?
B9 B3 B8 B12 37.27(12) . . . . ?
B4 B3 B8 B12 -0.55(16) . . . . ?
C1 B3 B8 B7 2.11(16) . . . . ?
C2 B3 B8 B7 -33.87(11) . . . . ?
B9 B3 B8 B7 100.99(14) . . . . ?
B4 B3 B8 B7 63.18(15) . . . . ?
C1 B3 B8 B9 -98.89(12) . . . . ?
C2 B3 B8 B9 -134.86(12) . . . . ?
B4 B3 B8 B9 -37.81(11) . . . . ?
C1 B3 B9 B8 98.78(12) . . . . ?
C2 B3 B9 B8 38.44(11) . . . . ?
B4 B3 B9 B8 137.70(12) . . . . ?
C1 B3 B9 B4 -38.91(10) . . . . ?
C2 B3 B9 B4 -99.26(12) . . . . ?
B8 B3 B9 B4 -137.70(12) . . . . ?
C1 B3 B9 B10 -1.57(15) . . . . ?
C2 B3 B9 B10 -61.92(14) . . . . ?
B4 B3 B9 B10 37.34(11) . . . . ?
B8 B3 B9 B10 -100.36(13) . . . . ?
C1 B3 B9 B12 61.83(15) . . . . ?
C2 B3 B9 B12 1.48(15) . . . . ?
B4 B3 B9 B12 100.75(13) . . . . ?
B8 B3 B9 B12 -36.95(12) . . . . ?
C2 B8 B9 B3 -39.34(11) . . . . ?
B12 B8 B9 B3 -138.58(13) . . . . ?
B7 B8 B9 B3 -101.03(13) . . . . ?
C2 B8 B9 B4 -1.60(16) . . . . ?
B12 B8 B9 B4 -100.84(13) . . . . ?
B7 B8 B9 B4 -63.30(15) . . . . ?
B3 B8 B9 B4 37.74(11) . . . . ?
C2 B8 B9 B10 61.62(15) . . . . ?
B12 B8 B9 B10 -37.62(11) . . . . ?
B7 B8 B9 B10 -0.08(16) . . . . ?
B3 B8 B9 B10 100.96(13) . . . . ?
C2 B8 B9 B12 99.24(13) . . . . ?
B7 B8 B9 B12 37.54(12) . . . . ?
B3 B8 B9 B12 138.58(13) . . . . ?
C1 B4 B9 B3 39.42(11) . . . . ?
B10 B4 B9 B3 138.16(12) . . . . ?
B5 B4 B9 B3 100.61(12) . . . . ?
C1 B4 B9 B8 1.62(16) . . . . ?
B3 B4 B9 B8 -37.81(12) . . . . ?
B10 B4 B9 B8 100.35(13) . . . . ?
B5 B4 B9 B8 62.80(15) . . . . ?
C1 B4 B9 B10 -98.74(12) . . . . ?
B3 B4 B9 B10 -138.16(12) . . . . ?
B5 B4 B9 B10 -37.55(11) . . . . ?
C1 B4 B9 B12 -61.50(15) . . . . ?
B3 B4 B9 B12 -100.92(13) . . . . ?
B10 B4 B9 B12 37.24(12) . . . . ?
B5 B4 B9 B12 -0.31(16) . . . . ?
C1 B5 B10 B4 38.76(10) . . . . ?
B6 B5 B10 B4 101.41(12) . . . . ?
B11 B5 B10 B4 138.68(12) . . . . ?
C1 B5 B10 B9 1.25(15) . . . . ?
B6 B5 B10 B9 63.91(15) . . . . ?
B4 B5 B10 B9 -37.50(11) . . . . ?
B11 B5 B10 B9 101.18(13) . . . . ?
C1 B5 B10 B12 -62.19(14) . . . . ?
B6 B5 B10 B12 0.47(16) . . . . ?
B4 B5 B10 B12 -100.94(13) . . . . ?
B11 B5 B10 B12 37.74(12) . . . . ?
C1 B5 B10 B11 -99.93(12) . . . . ?
B6 B5 B10 B11 -37.27(11) . . . . ?
B4 B5 B10 B11 -138.68(12) . . . . ?
C1 B4 B10 B5 -38.56(11) . . . . ?
B3 B4 B10 B5 -100.56(13) . . . . ?
B9 B4 B10 B5 -137.94(12) . . . . ?
C1 B4 B10 B9 99.38(12) . . . . ?
B3 B4 B10 B9 37.38(11) . . . . ?
B5 B4 B10 B9 137.94(12) . . . . ?
C1 B4 B10 B12 62.09(14) . . . . ?
B3 B4 B10 B12 0.09(16) . . . . ?
B9 B4 B10 B12 -37.29(12) . . . . ?
B5 B4 B10 B12 100.65(13) . . . . ?
C1 B4 B10 B11 -1.58(15) . . . . ?
B3 B4 B10 B11 -63.58(15) . . . . ?
B9 B4 B10 B11 -100.97(13) . . . . ?
B5 B4 B10 B11 36.97(11) . . . . ?
B3 B9 B10 B5 0.21(16) . . . . ?
B8 B9 B10 B5 -63.24(15) . . . . ?
B4 B9 B10 B5 37.58(11) . . . . ?
B12 B9 B10 B5 -100.75(13) . . . . ?
B3 B9 B10 B4 -37.36(11) . . . . ?
B8 B9 B10 B4 -100.82(13) . . . . ?
B12 B9 B10 B4 -138.33(13) . . . . ?
B3 B9 B10 B12 100.97(13) . . . . ?
B8 B9 B10 B12 37.51(11) . . . . ?
B4 B9 B10 B12 138.33(13) . . . . ?
B3 B9 B10 B11 63.57(15) . . . . ?
B8 B9 B10 B11 0.12(16) . . . . ?
B4 B9 B10 B11 100.94(13) . . . . ?
B12 B9 B10 B11 -37.40(12) . . . . ?
C2 B6 B11 B7 -38.55(11) . . . . ?
C1 B6 B11 B7 -98.92(12) . . . . ?
B5 B6 B11 B7 -137.41(12) . . . . ?
C2 B6 B11 B5 98.86(12) . . . . ?
C1 B6 B11 B5 38.49(11) . . . . ?
B7 B6 B11 B5 137.41(12) . . . . ?
C2 B6 B11 B12 -1.11(15) . . . . ?
C1 B6 B11 B12 -61.48(14) . . . . ?
B5 B6 B11 B12 -99.97(13) . . . . ?
B7 B6 B11 B12 37.44(11) . . . . ?
C2 B6 B11 B10 61.78(14) . . . . ?
C1 B6 B11 B10 1.41(15) . . . . ?
B5 B6 B11 B10 -37.08(11) . . . . ?
B7 B6 B11 B10 100.33(13) . . . . ?
C2 B7 B11 B6 39.19(11) . . . . ?
B8 B7 B11 B6 100.59(13) . . . . ?
B12 B7 B11 B6 137.92(12) . . . . ?
C2 B7 B11 B5 1.42(16) . . . . ?
B6 B7 B11 B5 -37.77(11) . . . . ?
B8 B7 B11 B5 62.82(15) . . . . ?
B12 B7 B11 B5 100.15(13) . . . . ?
C2 B7 B11 B12 -98.73(13) . . . . ?
B6 B7 B11 B12 -137.92(12) . . . . ?
B8 B7 B11 B12 -37.33(12) . . . . ?
C2 B7 B11 B10 -61.34(15) . . . . ?
B6 B7 B11 B10 -100.53(13) . . . . ?
B8 B7 B11 B10 0.06(16) . . . . ?
B12 B7 B11 B10 37.39(11) . . . . ?
C1 B5 B11 B6 -39.35(11) . . . . ?
B10 B5 B11 B6 -138.18(12) . . . . ?
B4 B5 B11 B6 -101.06(13) . . . . ?
C1 B5 B11 B7 -1.45(15) . . . . ?
B6 B5 B11 B7 37.90(11) . . . . ?
B10 B5 B11 B7 -100.28(13) . . . . ?
B4 B5 B11 B7 -63.16(15) . . . . ?
C1 B5 B11 B12 61.48(14) . . . . ?
B6 B5 B11 B12 100.83(13) . . . . ?
B10 B5 B11 B12 -37.34(12) . . . . ?
B4 B5 B11 B12 -0.23(16) . . . . ?
C1 B5 B11 B10 98.82(12) . . . . ?
B6 B5 B11 B10 138.18(12) . . . . ?
B4 B5 B11 B10 37.12(11) . . . . ?
B5 B10 B11 B6 37.14(11) . . . . ?
B4 B10 B11 B6 0.10(16) . . . . ?
B9 B10 B11 B6 -63.32(15) . . . . ?
B12 B10 B11 B6 -100.67(13) . . . . ?
B5 B10 B11 B7 100.35(13) . . . . ?
B4 B10 B11 B7 63.31(15) . . . . ?
B9 B10 B11 B7 -0.11(16) . . . . ?
B12 B10 B11 B7 -37.46(12) . . . . ?
B4 B10 B11 B5 -37.04(11) . . . . ?
B9 B10 B11 B5 -100.46(13) . . . . ?
B12 B10 B11 B5 -137.81(13) . . . . ?
B5 B10 B11 B12 137.81(13) . . . . ?
B4 B10 B11 B12 100.77(13) . . . . ?
B9 B10 B11 B12 37.35(12) . . . . ?
C2 B8 B12 B7 38.75(11) . . . . ?
B9 B8 B12 B7 138.17(13) . . . . ?
B3 B8 B12 B7 101.12(13) . . . . ?
C2 B8 B12 B10 -61.76(15) . . . . ?
B7 B8 B12 B10 -100.52(13) . . . . ?
B9 B8 B12 B10 37.65(11) . . . . ?
B3 B8 B12 B10 0.60(16) . . . . ?
C2 B8 B12 B9 -99.42(13) . . . . ?
B7 B8 B12 B9 -138.17(13) . . . . ?
B3 B8 B12 B9 -37.05(12) . . . . ?
C2 B8 B12 B11 1.76(16) . . . . ?
B7 B8 B12 B11 -37.00(11) . . . . ?
B9 B8 B12 B11 101.18(13) . . . . ?
B3 B8 B12 B11 64.12(15) . . . . ?
C2 B7 B12 B8 -38.50(11) . . . . ?
B6 B7 B12 B8 -100.81(13) . . . . ?
B11 B7 B12 B8 -138.35(12) . . . . ?
C2 B7 B12 B10 62.14(15) . . . . ?
B6 B7 B12 B10 -0.17(16) . . . . ?
B11 B7 B12 B10 -37.70(12) . . . . ?
B8 B7 B12 B10 100.65(13) . . . . ?
C2 B7 B12 B9 -1.16(16) . . . . ?
B6 B7 B12 B9 -63.47(16) . . . . ?
B11 B7 B12 B9 -101.01(13) . . . . ?
B8 B7 B12 B9 37.34(12) . . . . ?
C2 B7 B12 B11 99.85(12) . . . . ?
B6 B7 B12 B11 37.54(11) . . . . ?
B8 B7 B12 B11 138.35(12) . . . . ?
B5 B10 B12 B8 63.05(15) . . . . ?
B4 B10 B12 B8 -0.43(16) . . . . ?
B9 B10 B12 B8 -37.65(12) . . . . ?
B11 B10 B12 B8 100.68(13) . . . . ?
B5 B10 B12 B7 -0.18(16) . . . . ?
B4 B10 B12 B7 -63.67(15) . . . . ?
B9 B10 B12 B7 -100.89(13) . . . . ?
B11 B10 B12 B7 37.44(11) . . . . ?
B5 B10 B12 B9 100.70(13) . . . . ?
B4 B10 B12 B9 37.22(12) . . . . ?
B11 B10 B12 B9 138.33(13) . . . . ?
B5 B10 B12 B11 -37.63(11) . . . . ?
B4 B10 B12 B11 -101.11(13) . . . . ?
B9 B10 B12 B11 -138.33(13) . . . . ?
B3 B9 B12 B8 37.12(12) . . . . ?
B4 B9 B12 B8 100.54(13) . . . . ?
B10 B9 B12 B8 137.76(12) . . . . ?
B3 B9 B12 B7 -0.22(17) . . . . ?
B8 B9 B12 B7 -37.34(12) . . . . ?
B4 B9 B12 B7 63.20(16) . . . . ?
B10 B9 B12 B7 100.42(13) . . . . ?
B3 B9 B12 B10 -100.64(13) . . . . ?
B8 B9 B12 B10 -137.76(12) . . . . ?
B4 B9 B12 B10 -37.22(12) . . . . ?
B3 B9 B12 B11 -63.25(16) . . . . ?
B8 B9 B12 B11 -100.37(13) . . . . ?
B4 B9 B12 B11 0.17(17) . . . . ?
B10 B9 B12 B11 37.39(12) . . . . ?
B6 B11 B12 B8 -0.39(16) . . . . ?
B7 B11 B12 B8 37.15(11) . . . . ?
B5 B11 B12 B8 -63.33(15) . . . . ?
B10 B11 B12 B8 -100.65(13) . . . . ?
B6 B11 B12 B7 -37.54(11) . . . . ?
B5 B11 B12 B7 -100.47(13) . . . . ?
B10 B11 B12 B7 -137.80(12) . . . . ?
B6 B11 B12 B10 100.26(13) . . . . ?
B7 B11 B12 B10 137.80(12) . . . . ?
B5 B11 B12 B10 37.32(11) . . . . ?
B6 B11 B12 B9 62.97(15) . . . . ?
B7 B11 B12 B9 100.51(13) . . . . ?
B5 B11 B12 B9 0.03(16) . . . . ?
B10 B11 B12 B9 -37.29(12) . . . . ?

# 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_jcs257b
_database_code_depnum_ccdc_archive 'CCDC 1507872'
_audit_update_record             
;
2016-10-03 deposited with the CCDC.
2016-12-13 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         'C23 H28 B10'
_chemical_formula_sum            'C23 H28 B10'
_chemical_formula_weight         412.55

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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+1/2, -z'

_cell_length_a                   11.4530(10)
_cell_length_b                   7.2953(6)
_cell_length_c                   27.575(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.317(8)
_cell_angle_gamma                90
_cell_volume                     2285.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    3638
_cell_measurement_theta_min      6.2360
_cell_measurement_theta_max      76.3700

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_F_000             864
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.217
_exptl_crystal_size_mid          0.101
_exptl_crystal_size_min          0.041
_exptl_absorpt_coefficient_mu    0.438
_shelx_estimated_absorpt_T_min   0.911
_shelx_estimated_absorpt_T_max   0.982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4995
_exptl_absorpt_correction_T_max  0.7540
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker, 2012)
Additional spherical absorption correction applied with mu*r =  0.2000
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   micro-source
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'φ scans and ω scans with κ offset'
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_detector_area_resol_mean 10.3953
_diffrn_reflns_number            14078
_diffrn_reflns_av_unetI/netI     0.0961
_diffrn_reflns_av_R_equivalents  0.0915
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         3.232
_diffrn_reflns_theta_max         68.132
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7331
_reflns_number_gt                6105
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.844
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    0.998

_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'UCSF Chimera (Petterssen et al. 2004)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1723P)²+1.3547P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.0(14)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7331
_refine_ls_number_parameters     596
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1092
_refine_ls_R_factor_gt           0.0980
_refine_ls_wR_factor_ref         0.2813
_refine_ls_wR_factor_gt          0.2676
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_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
C1 C -0.0443(5) 0.4984(8) 0.2276(2) 0.0250(12) Uani 1 1 d . . . . .
C13 C -0.0366(5) 0.6604(9) 0.2635(2) 0.0296(13) Uani 1 1 d . . . . .
H13A H 0.0224 0.7476 0.2537 0.035 Uiso 1 1 calc R U . . .
H13B H -0.1136 0.7240 0.2591 0.035 Uiso 1 1 calc R U . . .
C14 C -0.0056(5) 0.6215(8) 0.3171(2) 0.0255(12) Uani 1 1 d . . . . .
C19 C -0.0829(5) 0.5391(9) 0.3453(2) 0.0290(12) Uani 1 1 d . . . . .
H19 H -0.1556 0.4923 0.3297 0.035 Uiso 1 1 calc R U . . .
C18 C -0.0568(5) 0.5236(8) 0.3950(2) 0.0276(12) Uani 1 1 d . . . . .
H18 H -0.1124 0.4667 0.4130 0.033 Uiso 1 1 calc R U . . .
C17 C 0.0482(6) 0.5884(8) 0.4202(2) 0.0287(13) Uani 1 1 d . . . . .
C16 C 0.1287(5) 0.6695(9) 0.3916(2) 0.0285(12) Uani 1 1 d . . . . .
H16 H 0.2015 0.7157 0.4072 0.034 Uiso 1 1 calc R U . . .
C15 C 0.1030(5) 0.6826(8) 0.3414(2) 0.0284(12) Uani 1 1 d . . . . .
H15 H 0.1596 0.7337 0.3230 0.034 Uiso 1 1 calc R U . . .
C20 C 0.0700(6) 0.5739(9) 0.4733(2) 0.0305(13) Uani 1 1 d . . . . .
H20 H 0.0080 0.5255 0.4892 0.037 Uiso 1 1 calc R U . . .
C21 C 0.1686(6) 0.6221(9) 0.5018(2) 0.0315(13) Uani 1 1 d . . . . .
H21 H 0.2301 0.6721 0.4858 0.038 Uiso 1 1 calc R U . . .
C22 C 0.1917(6) 0.6056(8) 0.5555(2) 0.0296(13) Uani 1 1 d . . . . .
C27 C 0.1110(5) 0.5282(8) 0.5843(2) 0.0312(13) Uani 1 1 d . . . . .
H27 H 0.0384 0.4800 0.5691 0.037 Uiso 1 1 calc R U . . .
C26 C 0.1373(6) 0.5223(9) 0.6343(2) 0.0351(14) Uani 1 1 d . . . . .
H26 H 0.0820 0.4711 0.6534 0.042 Uiso 1 1 calc R U . . .
C25 C 0.2439(6) 0.5902(10) 0.6576(2) 0.0349(15) Uani 1 1 d . . . . .
H25 H 0.2610 0.5864 0.6922 0.042 Uiso 1 1 calc R U . . .
C24 C 0.3240(5) 0.6629(9) 0.6296(2) 0.0321(13) Uani 1 1 d . . . . .
H24 H 0.3970 0.7092 0.6450 0.038 Uiso 1 1 calc R U . . .
C23 C 0.2987(5) 0.6690(8) 0.5791(2) 0.0281(12) Uani 1 1 d . . . . .
H23 H 0.3555 0.7172 0.5602 0.034 Uiso 1 1 calc R U . . .
C7 C -0.0774(5) 0.4083(9) 0.1331(2) 0.0277(13) Uani 1 1 d . . . . .
C28 C -0.1042(5) 0.4658(10) 0.0804(2) 0.0309(13) Uani 1 1 d . . . . .
C33 C -0.0360(6) 0.4042(12) 0.0457(3) 0.0398(16) Uani 1 1 d . . . . .
H33 H 0.0319 0.3325 0.0559 0.048 Uiso 1 1 calc R U . . .
C32 C -0.0646(7) 0.4446(13) -0.0034(2) 0.0465(19) Uani 1 1 d . . . . .
H32 H -0.0171 0.3997 -0.0267 0.056 Uiso 1 1 calc R U . . .
C31 C -0.1632(7) 0.5513(13) -0.0185(2) 0.0469(18) Uani 1 1 d . . . . .
H31 H -0.1836 0.5807 -0.0521 0.056 Uiso 1 1 calc R U . . .
C30 C -0.2306(7) 0.6135(11) 0.0158(3) 0.0433(18) Uani 1 1 d . . . . .
H30 H -0.2979 0.6864 0.0054 0.052 Uiso 1 1 calc R U . . .
C29 C -0.2038(6) 0.5739(11) 0.0646(2) 0.0398(16) Uani 1 1 d . . . . .
H29 H -0.2520 0.6190 0.0876 0.048 Uiso 1 1 calc R U . . .
B2 B -0.1427(6) 0.5241(10) 0.1763(2) 0.0279(14) Uani 1 1 d . . . . .
H2 H -0.2006 0.6470 0.1684 0.033 Uiso 1 1 calc R U . . .
B6 B -0.1709(6) 0.3642(10) 0.2209(2) 0.0280(14) Uani 1 1 d . . . . .
H6 H -0.2459 0.3814 0.2429 0.034 Uiso 1 1 calc R U . . .
B5 B -0.0325(6) 0.2715(10) 0.2472(2) 0.0269(14) Uani 1 1 d . . . . .
H5 H -0.0174 0.2273 0.2864 0.032 Uiso 1 1 calc R U . . .
B4 B 0.0796(6) 0.3792(10) 0.2186(2) 0.0268(14) Uani 1 1 d . . . . .
H4 H 0.1687 0.4062 0.2393 0.032 Uiso 1 1 calc R U . . .
B3 B 0.0124(6) 0.5353(10) 0.1739(2) 0.0267(14) Uani 1 1 d . . . . .
H3 H 0.0572 0.6643 0.1642 0.032 Uiso 1 1 calc R U . . .
B8 B 0.0588(5) 0.3179(10) 0.1557(3) 0.0273(14) Uani 1 1 d . . . . .
H8 H 0.1340 0.3026 0.1337 0.033 Uiso 1 1 calc R U . . .
B9 B 0.0319(6) 0.1546(11) 0.2006(2) 0.0292(14) Uani 1 1 d . . . . .
H9 H 0.0899 0.0319 0.2087 0.035 Uiso 1 1 calc R U . . .
B10 B -0.1240(6) 0.1443(11) 0.2023(2) 0.0271(13) Uani 1 1 d . . . . .
H10 H -0.1688 0.0146 0.2115 0.033 Uiso 1 1 calc R U . . .
B11 B -0.1931(6) 0.3030(10) 0.1581(2) 0.0269(14) Uani 1 1 d . . . . .
H11 H -0.2827 0.2782 0.1378 0.032 Uiso 1 1 calc R U . . .
B12 B -0.0670(6) 0.1740(10) 0.1455(2) 0.0271(13) Uani 1 1 d . . . . .
H12 H -0.0747 0.0647 0.1168 0.033 Uiso 1 1 calc R U . . .
C1B C 0.4616(5) 0.6986(8) 0.22107(19) 0.0241(12) Uani 1 1 d . . . . .
C13B C 0.4822(5) 0.5312(9) 0.2553(2) 0.0290(13) Uani 1 1 d . . . . .
H13C H 0.4145 0.4471 0.2478 0.035 Uiso 1 1 calc R U . . .
H13D H 0.5529 0.4659 0.2472 0.035 Uiso 1 1 calc R U . . .
C14B C 0.4982(5) 0.5664(8) 0.3095(2) 0.0246(12) Uani 1 1 d . . . . .
C19B C 0.5999(5) 0.6467(9) 0.3334(2) 0.0257(12) Uani 1 1 d . . . . .
H19B H 0.6570 0.6945 0.3146 0.031 Uiso 1 1 calc R U . . .
C18B C 0.6197(4) 0.6585(8) 0.3836(2) 0.0243(11) Uani 1 1 d . . . . .
H18B H 0.6895 0.7155 0.3987 0.029 Uiso 1 1 calc R U . . .
C17B C 0.5381(5) 0.5875(8) 0.4128(2) 0.0243(12) Uani 1 1 d . . . . .
C16B C 0.4341(5) 0.5143(8) 0.3888(2) 0.0268(12) Uani 1 1 d . . . . .
H16B H 0.3758 0.4702 0.4075 0.032 Uiso 1 1 calc R U . . .
C15B C 0.4138(5) 0.5047(8) 0.3385(2) 0.0258(12) Uani 1 1 d . . . . .
H15B H 0.3416 0.4554 0.3232 0.031 Uiso 1 1 calc R U . . .
C20B C 0.5604(5) 0.5799(9) 0.4661(2) 0.0266(12) Uani 1 1 d . . . . .
H20B H 0.4969 0.5401 0.4825 0.032 Uiso 1 1 calc R U . . .
C21B C 0.6613(5) 0.6232(8) 0.4945(2) 0.0261(12) Uani 1 1 d . . . . .
H21B H 0.7233 0.6697 0.4782 0.031 Uiso 1 1 calc R U . . .
C22B C 0.6854(5) 0.6064(8) 0.5474(2) 0.0248(12) Uani 1 1 d . . . . .
C27B C 0.7900(5) 0.6787(9) 0.5715(2) 0.0281(12) Uani 1 1 d . . . . .
H27B H 0.8456 0.7327 0.5530 0.034 Uiso 1 1 calc R U . . .
C26B C 0.8139(5) 0.6725(9) 0.6223(2) 0.0303(13) Uani 1 1 d . . . . .
H26B H 0.8840 0.7262 0.6382 0.036 Uiso 1 1 calc R U . . .
C25B C 0.7358(6) 0.5884(9) 0.6496(2) 0.0340(14) Uani 1 1 d . . . . .
H25B H 0.7518 0.5855 0.6843 0.041 Uiso 1 1 calc R U . . .
C24B C 0.6340(5) 0.5081(9) 0.6260(2) 0.0309(13) Uani 1 1 d . . . . .
H24B H 0.5816 0.4468 0.6447 0.037 Uiso 1 1 calc R U . . .
C23B C 0.6083(5) 0.5168(9) 0.5756(2) 0.0296(13) Uani 1 1 d . . . . .
H23B H 0.5382 0.4620 0.5599 0.036 Uiso 1 1 calc R U . . .
C7B C 0.4151(5) 0.7938(9) 0.1271(2) 0.0268(12) Uani 1 1 d . . . . .
C28B C 0.3874(5) 0.7360(9) 0.0748(2) 0.0304(13) Uani 1 1 d . . . . .
C33B C 0.2890(6) 0.6284(11) 0.0599(2) 0.0389(15) Uani 1 1 d . . . . .
H33B H 0.2416 0.5854 0.0834 0.047 Uiso 1 1 calc R U . . .
C32B C 0.2596(7) 0.5833(11) 0.0109(3) 0.0417(17) Uani 1 1 d . . . . .
H32B H 0.1921 0.5101 0.0011 0.050 Uiso 1 1 calc R U . . .
C31B C 0.3283(7) 0.6448(12) -0.0235(2) 0.0429(17) Uani 1 1 d . . . . .
H31B H 0.3081 0.6139 -0.0570 0.052 Uiso 1 1 calc R U . . .
C30B C 0.4257(6) 0.7507(12) -0.0092(2) 0.0440(18) Uani 1 1 d . . . . .
H30B H 0.4728 0.7937 -0.0328 0.053 Uiso 1 1 calc R U . . .
C29B C 0.4550(6) 0.7945(11) 0.0395(2) 0.0378(15) Uani 1 1 d . . . . .
H29B H 0.5232 0.8665 0.0491 0.045 Uiso 1 1 calc R U . . .
B2B B 0.5145(6) 0.6699(10) 0.1659(2) 0.0282(14) Uani 1 1 d . . . . .
H2B H 0.5622 0.5460 0.1547 0.034 Uiso 1 1 calc R U . . .
B6B B 0.5814(6) 0.8269(10) 0.2103(2) 0.0254(13) Uani 1 1 d . . . . .
H6B H 0.6729 0.8052 0.2292 0.031 Uiso 1 1 calc R U . . .
B5B B 0.4700(6) 0.9224(9) 0.2416(2) 0.0250(13) Uani 1 1 d . . . . .
H5B H 0.4890 0.9641 0.2809 0.030 Uiso 1 1 calc R U . . .
B4B B 0.3328(5) 0.8214(9) 0.2178(2) 0.0229(12) Uani 1 1 d . . . . .
H4B H 0.2618 0.7960 0.2414 0.027 Uiso 1 1 calc R U . . .
B3B B 0.3597(6) 0.6663(9) 0.1710(2) 0.0241(13) Uani 1 1 d . . . . .
H3B H 0.3058 0.5391 0.1633 0.029 Uiso 1 1 calc R U . . .
B8B B 0.3023(6) 0.8867(10) 0.1555(2) 0.0277(14) Uani 1 1 d . . . . .
H8B H 0.2102 0.9063 0.1371 0.033 Uiso 1 1 calc R U . . .
B9B B 0.3690(6) 1.0459(10) 0.1994(2) 0.0277(14) Uani 1 1 d . . . . .
H9B H 0.3212 1.1700 0.2104 0.033 Uiso 1 1 calc R U . . .
B10B B 0.5240(6) 1.0494(10) 0.1944(2) 0.0250(13) Uani 1 1 d . . . . .
H10B H 0.5782 1.1765 0.2020 0.030 Uiso 1 1 calc R U . . .
B11B B 0.5516(6) 0.8913(10) 0.1481(2) 0.0276(14) Uani 1 1 d . . . . .
H11B H 0.6236 0.9140 0.1248 0.033 Uiso 1 1 calc R U . . .
B12B B 0.4195(6) 1.0271(10) 0.1409(2) 0.0297(14) Uani 1 1 d . . . . .
H12B H 0.4048 1.1383 0.1128 0.036 Uiso 1 1 calc R U . . .


_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
C1 C13 1.537(9) . yes
C1 B2 1.704(8) . yes
C1 B4 1.710(9) . yes
C1 B3 1.713(9) . yes
C1 B6 1.739(9) . yes
C1 B5 1.741(9) . yes
C13 C14 1.503(8) . yes
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C19 1.388(9) . ?
C14 C15 1.408(8) . ?
C19 C18 1.371(8) . ?
C19 H19 0.9500 . ?
C18 C17 1.392(8) . ?
C18 H18 0.9500 . ?
C17 C16 1.416(9) . ?
C17 C20 1.457(8) . ?
C16 C15 1.380(8) . ?
C16 H16 0.9500 . ?
C15 H15 0.9500 . ?
C20 C21 1.339(9) . ?
C20 H20 0.9500 . ?
C21 C22 1.477(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.391(8) . ?
C22 C27 1.411(9) . ?
C27 C26 1.376(9) . ?
C27 H27 0.9500 . ?
C26 C25 1.395(10) . ?
C26 H26 0.9500 . ?
C25 C24 1.378(10) . ?
C25 H25 0.9500 . ?
C24 C23 1.386(8) . ?
C24 H24 0.9500 . ?
C23 H23 0.9500 . ?
C7 C28 1.506(8) . yes
C7 B3 1.700(8) . yes
C7 B2 1.708(9) . yes
C7 B8 1.735(8) . yes
C7 B12 1.745(10) . yes
C7 B11 1.748(9) . yes
C28 C33 1.384(10) . ?
C28 C29 1.409(10) . ?
C33 C32 1.385(10) . ?
C33 H33 0.9500 . ?
C32 C31 1.391(12) . ?
C32 H32 0.9500 . ?
C31 C30 1.372(12) . ?
C31 H31 0.9500 . ?
C30 C29 1.373(9) . ?
C30 H30 0.9500 . ?
C29 H29 0.9500 . ?
B2 B6 1.755(10) . ?
B2 B11 1.764(10) . ?
B2 B3 1.788(9) . ?
B2 H2 1.1200 . ?
B6 B11 1.775(9) . ?
B6 B10 1.788(11) . ?
B6 B5 1.789(9) . ?
B6 H6 1.1200 . ?
B5 B4 1.774(10) . ?
B5 B9 1.779(10) . ?
B5 B10 1.780(9) . ?
B5 H5 1.1200 . ?
B4 B9 1.778(10) . ?
B4 B8 1.779(10) . ?
B4 B3 1.780(9) . ?
B4 H4 1.1200 . ?
B3 B8 1.766(10) . ?
B3 H3 1.1200 . ?
B8 B9 1.775(10) . ?
B8 B12 1.776(9) . ?
B8 H8 1.1200 . ?
B9 B12 1.782(9) . ?
B9 B10 1.794(9) . ?
B9 H9 1.1200 . ?
B10 B12 1.783(9) . ?
B10 B11 1.789(9) . ?
B10 H10 1.1200 . ?
B11 B12 1.794(9) . ?
B11 H11 1.1200 . ?
B12 H12 1.1200 . ?
C1B C13B 1.543(8) . yes
C1B B3B 1.707(8) . yes
C1B B6B 1.718(8) . yes
C1B B4B 1.718(8) . yes
C1B B2B 1.721(9) . yes
C1B B5B 1.727(9) . yes
C13B C14B 1.504(8) . yes
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
C14B C19B 1.392(8) . ?
C14B C15B 1.405(8) . ?
C19B C18B 1.375(8) . ?
C19B H19B 0.9500 . ?
C18B C17B 1.408(8) . ?
C18B H18B 0.9500 . ?
C17B C16B 1.394(8) . ?
C17B C20B 1.460(8) . ?
C16B C15B 1.378(8) . ?
C16B H16B 0.9500 . ?
C15B H15B 0.9500 . ?
C20B C21B 1.348(8) . ?
C20B H20B 0.9500 . ?
C21B C22B 1.455(8) . ?
C21B H21B 0.9500 . ?
C22B C27B 1.397(8) . ?
C22B C23B 1.410(9) . ?
C27B C26B 1.392(8) . ?
C27B H27B 0.9500 . ?
C26B C25B 1.384(10) . ?
C26B H26B 0.9500 . ?
C25B C24B 1.390(9) . ?
C25B H25B 0.9500 . ?
C24B C23B 1.386(8) . ?
C24B H24B 0.9500 . ?
C23B H23B 0.9500 . ?
C7B C28B 1.498(8) . yes
C7B B3B 1.710(8) . yes
C7B B2B 1.716(9) . yes
C7B B8B 1.732(9) . yes
C7B B12B 1.743(9) . yes
C7B B11B 1.748(9) . yes
C28B C29B 1.386(10) . ?
C28B C33B 1.392(10) . ?
C33B C32B 1.389(9) . ?
C33B H33B 0.9500 . ?
C32B C31B 1.384(12) . ?
C32B H32B 0.9500 . ?
C31B C30B 1.373(12) . ?
C31B H31B 0.9500 . ?
C30B C29B 1.379(9) . ?
C30B H30B 0.9500 . ?
C29B H29B 0.9500 . ?
B2B B11B 1.756(10) . ?
B2B B6B 1.778(9) . ?
B2B B3B 1.796(9) . ?
B2B H2B 1.1200 . ?
B6B B11B 1.770(9) . ?
B6B B5B 1.771(9) . ?
B6B B10B 1.784(10) . ?
B6B H6B 1.1200 . ?
B5B B10B 1.771(9) . ?
B5B B9B 1.778(9) . ?
B5B B4B 1.783(9) . ?
B5B H5B 1.1200 . ?
B4B B3B 1.773(9) . ?
B4B B8B 1.773(9) . ?
B4B B9B 1.779(10) . ?
B4B H4B 1.1200 . ?
B3B B8B 1.769(10) . ?
B3B H3B 1.1200 . ?
B8B B12B 1.776(10) . ?
B8B B9B 1.778(9) . ?
B8B H8B 1.1200 . ?
B9B B12B 1.787(9) . ?
B9B B10B 1.798(9) . ?
B9B H9B 1.1200 . ?
B10B B11B 1.779(9) . ?
B10B B12B 1.786(9) . ?
B10B H10B 1.1200 . ?
B11B B12B 1.798(10) . ?
B11B H11B 1.1200 . ?
B12B H12B 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
C13 C1 B2 115.4(5) . . ?
C13 C1 B4 120.3(5) . . ?
B2 C1 B4 114.1(5) . . ?
C13 C1 B3 116.0(5) . . ?
B2 C1 B3 63.1(4) . . ?
B4 C1 B3 62.6(4) . . ?
C13 C1 B6 118.7(5) . . ?
B2 C1 B6 61.3(4) . . ?
B4 C1 B6 113.2(5) . . ?
B3 C1 B6 113.5(4) . . ?
C13 C1 B5 122.4(5) . . ?
B2 C1 B5 112.3(5) . . ?
B4 C1 B5 61.9(4) . . ?
B3 C1 B5 113.2(5) . . ?
B6 C1 B5 61.9(4) . . ?
C14 C13 C1 118.4(5) . . ?
C14 C13 H13A 107.7 . . ?
C1 C13 H13A 107.7 . . ?
C14 C13 H13B 107.7 . . ?
C1 C13 H13B 107.7 . . ?
H13A C13 H13B 107.1 . . ?
C19 C14 C15 117.3(5) . . ?
C19 C14 C13 123.0(5) . . ?
C15 C14 C13 119.6(5) . . ?
C18 C19 C14 121.5(5) . . ?
C18 C19 H19 119.3 . . ?
C14 C19 H19 119.3 . . ?
C19 C18 C17 122.3(5) . . ?
C19 C18 H18 118.8 . . ?
C17 C18 H18 118.8 . . ?
C18 C17 C16 116.6(5) . . ?
C18 C17 C20 120.1(6) . . ?
C16 C17 C20 123.3(5) . . ?
C15 C16 C17 121.0(5) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
C16 C15 C14 121.2(5) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C21 C20 C17 126.4(6) . . ?
C21 C20 H20 116.8 . . ?
C17 C20 H20 116.8 . . ?
C20 C21 C22 126.7(6) . . ?
C20 C21 H21 116.6 . . ?
C22 C21 H21 116.6 . . ?
C23 C22 C27 118.2(6) . . ?
C23 C22 C21 118.5(6) . . ?
C27 C22 C21 123.4(6) . . ?
C26 C27 C22 120.1(6) . . ?
C26 C27 H27 120.0 . . ?
C22 C27 H27 120.0 . . ?
C27 C26 C25 121.1(6) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C24 C25 C26 119.1(6) . . ?
C24 C25 H25 120.5 . . ?
C26 C25 H25 120.5 . . ?
C25 C24 C23 120.4(6) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C23 C22 121.2(6) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C28 C7 B3 121.3(5) . . ?
C28 C7 B2 118.8(5) . . ?
B3 C7 B2 63.3(4) . . ?
C28 C7 B8 121.0(5) . . ?
B3 C7 B8 61.9(4) . . ?
B2 C7 B8 113.0(4) . . ?
C28 C7 B12 117.6(5) . . ?
B3 C7 B12 112.6(4) . . ?
B2 C7 B12 111.9(5) . . ?
B8 C7 B12 61.4(4) . . ?
C28 C7 B11 115.6(4) . . ?
B3 C7 B11 113.8(5) . . ?
B2 C7 B11 61.4(4) . . ?
B8 C7 B11 112.5(5) . . ?
B12 C7 B11 61.8(4) . . ?
C33 C28 C29 118.3(6) . . ?
C33 C28 C7 120.8(6) . . ?
C29 C28 C7 120.7(6) . . ?
C28 C33 C32 121.5(7) . . ?
C28 C33 H33 119.2 . . ?
C32 C33 H33 119.2 . . ?
C33 C32 C31 119.6(7) . . ?
C33 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
C30 C31 C32 119.0(7) . . ?
C30 C31 H31 120.5 . . ?
C32 C31 H31 120.5 . . ?
C31 C30 C29 122.1(8) . . ?
C31 C30 H30 118.9 . . ?
C29 C30 H30 118.9 . . ?
C30 C29 C28 119.4(7) . . ?
C30 C29 H29 120.3 . . ?
C28 C29 H29 120.3 . . ?
C1 B2 C7 102.9(4) . . ?
C1 B2 B6 60.3(4) . . ?
C7 B2 B6 107.2(5) . . ?
C1 B2 B11 107.0(5) . . ?
C7 B2 B11 60.4(4) . . ?
B6 B2 B11 60.6(4) . . ?
C1 B2 B3 58.7(3) . . ?
C7 B2 B3 58.1(4) . . ?
B6 B2 B3 109.2(4) . . ?
B11 B2 B3 108.8(5) . . ?
C1 B2 H2 124.1 . . ?
C7 B2 H2 124.2 . . ?
B6 B2 H2 120.7 . . ?
B11 B2 H2 120.9 . . ?
B3 B2 H2 121.6 . . ?
C1 B6 B2 58.4(4) . . ?
C1 B6 B11 105.1(5) . . ?
B2 B6 B11 60.0(4) . . ?
C1 B6 B10 105.0(4) . . ?
B2 B6 B10 107.8(5) . . ?
B11 B6 B10 60.3(4) . . ?
C1 B6 B5 59.1(3) . . ?
B2 B6 B5 107.6(5) . . ?
B11 B6 B5 108.1(5) . . ?
B10 B6 B5 59.7(4) . . ?
C1 B6 H6 124.5 . . ?
B2 B6 H6 121.8 . . ?
B11 B6 H6 122.1 . . ?
B10 B6 H6 122.3 . . ?
B5 B6 H6 121.6 . . ?
C1 B5 B4 58.2(4) . . ?
C1 B5 B9 104.8(5) . . ?
B4 B5 B9 60.1(4) . . ?
C1 B5 B10 105.3(4) . . ?
B4 B5 B10 108.5(5) . . ?
B9 B5 B10 60.6(4) . . ?
C1 B5 B6 59.0(4) . . ?
B4 B5 B6 107.8(5) . . ?
B9 B5 B6 108.4(4) . . ?
B10 B5 B6 60.1(4) . . ?
C1 B5 H5 124.7 . . ?
B4 B5 H5 121.7 . . ?
B9 B5 H5 122.1 . . ?
B10 B5 H5 121.8 . . ?
B6 B5 H5 121.4 . . ?
C1 B4 B5 59.9(4) . . ?
C1 B4 B9 106.1(5) . . ?
B5 B4 B9 60.1(4) . . ?
C1 B4 B8 105.0(4) . . ?
B5 B4 B8 107.9(5) . . ?
B9 B4 B8 59.9(4) . . ?
C1 B4 B3 58.8(4) . . ?
B5 B4 B3 108.5(4) . . ?
B9 B4 B3 107.8(4) . . ?
B8 B4 B3 59.5(4) . . ?
C1 B4 H4 123.8 . . ?
B5 B4 H4 121.0 . . ?
B9 B4 H4 122.1 . . ?
B8 B4 H4 122.7 . . ?
B3 B4 H4 121.7 . . ?
C7 B3 C1 102.8(4) . . ?
C7 B3 B8 60.0(4) . . ?
C1 B3 B8 105.4(5) . . ?
C7 B3 B4 106.4(5) . . ?
C1 B3 B4 58.6(4) . . ?
B8 B3 B4 60.2(4) . . ?
C7 B3 B2 58.6(4) . . ?
C1 B3 B2 58.2(3) . . ?
B8 B3 B2 107.8(5) . . ?
B4 B3 B2 106.8(4) . . ?
C7 B3 H3 123.9 . . ?
C1 B3 H3 125.0 . . ?
B8 B3 H3 121.6 . . ?
B4 B3 H3 122.1 . . ?
B2 B3 H3 122.3 . . ?
C7 B8 B3 58.1(4) . . ?
C7 B8 B9 106.1(4) . . ?
B3 B8 B9 108.6(5) . . ?
C7 B8 B12 59.6(4) . . ?
B3 B8 B12 108.0(4) . . ?
B9 B8 B12 60.2(4) . . ?
C7 B8 B4 104.9(5) . . ?
B3 B8 B4 60.3(4) . . ?
B9 B8 B4 60.1(4) . . ?
B12 B8 B4 107.9(5) . . ?
C7 B8 H8 124.2 . . ?
B3 B8 H8 121.6 . . ?
B9 B8 H8 121.6 . . ?
B12 B8 H8 121.3 . . ?
B4 B8 H8 122.4 . . ?
B8 B9 B4 60.1(4) . . ?
B8 B9 B5 107.9(5) . . ?
B4 B9 B5 59.8(4) . . ?
B8 B9 B12 59.9(4) . . ?
B4 B9 B12 107.7(5) . . ?
B5 B9 B12 107.5(5) . . ?
B8 B9 B10 107.9(5) . . ?
B4 B9 B10 107.6(5) . . ?
B5 B9 B10 59.7(4) . . ?
B12 B9 B10 59.8(4) . . ?
B8 B9 H9 121.6 . . ?
B4 B9 H9 121.9 . . ?
B5 B9 H9 122.0 . . ?
B12 B9 H9 122.0 . . ?
B10 B9 H9 121.9 . . ?
B5 B10 B12 107.4(5) . . ?
B5 B10 B6 60.2(4) . . ?
B12 B10 B6 107.4(5) . . ?
B5 B10 B11 107.8(5) . . ?
B12 B10 B11 60.3(4) . . ?
B6 B10 B11 59.5(4) . . ?
B5 B10 B9 59.7(4) . . ?
B12 B10 B9 59.7(4) . . ?
B6 B10 B9 107.8(5) . . ?
B11 B10 B9 108.1(5) . . ?
B5 B10 H10 121.9 . . ?
B12 B10 H10 122.0 . . ?
B6 B10 H10 122.0 . . ?
B11 B10 H10 121.7 . . ?
B9 B10 H10 121.8 . . ?
C7 B11 B2 58.2(4) . . ?
C7 B11 B6 104.6(5) . . ?
B2 B11 B6 59.5(4) . . ?
C7 B11 B10 105.2(4) . . ?
B2 B11 B10 107.4(4) . . ?
B6 B11 B10 60.2(4) . . ?
C7 B11 B12 59.0(4) . . ?
B2 B11 B12 107.0(5) . . ?
B6 B11 B12 107.6(4) . . ?
B10 B11 B12 59.7(4) . . ?
C7 B11 H11 124.5 . . ?
B2 B11 H11 122.3 . . ?
B6 B11 H11 122.5 . . ?
B10 B11 H11 122.3 . . ?
B12 B11 H11 121.9 . . ?
C7 B12 B8 59.0(4) . . ?
C7 B12 B9 105.4(5) . . ?
B8 B12 B9 59.8(4) . . ?
C7 B12 B10 105.6(5) . . ?
B8 B12 B10 108.3(4) . . ?
B9 B12 B10 60.4(4) . . ?
C7 B12 B11 59.2(4) . . ?
B8 B12 B11 108.4(5) . . ?
B9 B12 B11 108.5(5) . . ?
B10 B12 B11 60.0(4) . . ?
C7 B12 H12 124.1 . . ?
B8 B12 H12 121.4 . . ?
B9 B12 H12 122.1 . . ?
B10 B12 H12 122.0 . . ?
B11 B12 H12 121.2 . . ?
C13B C1B B3B 114.9(5) . . ?
C13B C1B B6B 118.3(5) . . ?
B3B C1B B6B 114.5(4) . . ?
C13B C1B B4B 120.5(5) . . ?
B3B C1B B4B 62.3(3) . . ?
B6B C1B B4B 114.0(5) . . ?
C13B C1B B2B 113.7(5) . . ?
B3B C1B B2B 63.2(3) . . ?
B6B C1B B2B 62.3(4) . . ?
B4B C1B B2B 114.4(4) . . ?
C13B C1B B5B 123.4(5) . . ?
B3B C1B B5B 113.6(5) . . ?
B6B C1B B5B 61.9(4) . . ?
B4B C1B B5B 62.4(4) . . ?
B2B C1B B5B 113.2(5) . . ?
C14B C13B C1B 117.5(5) . . ?
C14B C13B H13C 107.9 . . ?
C1B C13B H13C 107.9 . . ?
C14B C13B H13D 107.9 . . ?
C1B C13B H13D 107.9 . . ?
H13C C13B H13D 107.2 . . ?
C19B C14B C15B 117.4(5) . . ?
C19B C14B C13B 122.1(5) . . ?
C15B C14B C13B 120.3(5) . . ?
C18B C19B C14B 121.5(5) . . ?
C18B C19B H19B 119.2 . . ?
C14B C19B H19B 119.2 . . ?
C19B C18B C17B 121.1(5) . . ?
C19B C18B H18B 119.5 . . ?
C17B C18B H18B 119.5 . . ?
C16B C17B C18B 117.3(5) . . ?
C16B C17B C20B 119.5(5) . . ?
C18B C17B C20B 123.1(5) . . ?
C15B C16B C17B 121.4(5) . . ?
C15B C16B H16B 119.3 . . ?
C17B C16B H16B 119.3 . . ?
C16B C15B C14B 121.1(5) . . ?
C16B C15B H15B 119.5 . . ?
C14B C15B H15B 119.5 . . ?
C21B C20B C17B 127.1(5) . . ?
C21B C20B H20B 116.5 . . ?
C17B C20B H20B 116.5 . . ?
C20B C21B C22B 127.1(5) . . ?
C20B C21B H21B 116.5 . . ?
C22B C21B H21B 116.5 . . ?
C27B C22B C23B 118.1(5) . . ?
C27B C22B C21B 119.2(5) . . ?
C23B C22B C21B 122.7(5) . . ?
C26B C27B C22B 120.8(6) . . ?
C26B C27B H27B 119.6 . . ?
C22B C27B H27B 119.6 . . ?
C25B C26B C27B 120.3(5) . . ?
C25B C26B H26B 119.9 . . ?
C27B C26B H26B 119.9 . . ?
C26B C25B C24B 119.6(6) . . ?
C26B C25B H25B 120.2 . . ?
C24B C25B H25B 120.2 . . ?
C23B C24B C25B 120.5(6) . . ?
C23B C24B H24B 119.7 . . ?
C25B C24B H24B 119.7 . . ?
C24B C23B C22B 120.5(5) . . ?
C24B C23B H23B 119.8 . . ?
C22B C23B H23B 119.8 . . ?
C28B C7B B3B 118.4(5) . . ?
C28B C7B B2B 119.6(5) . . ?
B3B C7B B2B 63.2(4) . . ?
C28B C7B B8B 117.8(5) . . ?
B3B C7B B8B 61.8(4) . . ?
B2B C7B B8B 113.5(5) . . ?
C28B C7B B12B 118.8(5) . . ?
B3B C7B B12B 112.3(5) . . ?
B2B C7B B12B 112.3(5) . . ?
B8B C7B B12B 61.5(4) . . ?
C28B C7B B11B 120.3(5) . . ?
B3B C7B B11B 112.6(4) . . ?
B2B C7B B11B 60.9(4) . . ?
B8B C7B B11B 112.2(5) . . ?
B12B C7B B11B 62.0(4) . . ?
C29B C28B C33B 118.0(6) . . ?
C29B C28B C7B 121.4(6) . . ?
C33B C28B C7B 120.5(6) . . ?
C32B C33B C28B 120.5(7) . . ?
C32B C33B H33B 119.7 . . ?
C28B C33B H33B 119.7 . . ?
C31B C32B C33B 120.2(7) . . ?
C31B C32B H32B 119.9 . . ?
C33B C32B H32B 119.9 . . ?
C30B C31B C32B 119.8(6) . . ?
C30B C31B H31B 120.1 . . ?
C32B C31B H31B 120.1 . . ?
C31B C30B C29B 119.9(7) . . ?
C31B C30B H30B 120.0 . . ?
C29B C30B H30B 120.0 . . ?
C30B C29B C28B 121.6(7) . . ?
C30B C29B H29B 119.2 . . ?
C28B C29B H29B 119.2 . . ?
C7B B2B C1B 101.9(5) . . ?
C7B B2B B11B 60.4(4) . . ?
C1B B2B B11B 105.1(5) . . ?
C7B B2B B6B 106.5(5) . . ?
C1B B2B B6B 58.8(3) . . ?
B11B B2B B6B 60.1(4) . . ?
C7B B2B B3B 58.2(3) . . ?
C1B B2B B3B 58.0(3) . . ?
B11B B2B B3B 108.2(5) . . ?
B6B B2B B3B 107.4(5) . . ?
C7B B2B H2B 124.2 . . ?
C1B B2B H2B 125.5 . . ?
B11B B2B H2B 121.4 . . ?
B6B B2B H2B 121.8 . . ?
B3B B2B H2B 122.1 . . ?
C1B B6B B11B 104.6(4) . . ?
C1B B6B B5B 59.3(4) . . ?
B11B B6B B5B 107.8(5) . . ?
C1B B6B B2B 58.9(4) . . ?
B11B B6B B2B 59.3(4) . . ?
B5B B6B B2B 108.3(4) . . ?
C1B B6B B10B 105.1(4) . . ?
B11B B6B B10B 60.1(4) . . ?
B5B B6B B10B 59.8(4) . . ?
B2B B6B B10B 107.7(4) . . ?
C1B B6B H6B 124.3 . . ?
B11B B6B H6B 122.7 . . ?
B5B B6B H6B 121.3 . . ?
B2B B6B H6B 121.6 . . ?
B10B B6B H6B 122.4 . . ?
C1B B5B B10B 105.3(4) . . ?
C1B B5B B6B 58.8(4) . . ?
B10B B5B B6B 60.5(4) . . ?
C1B B5B B9B 105.1(4) . . ?
B10B B5B B9B 60.9(4) . . ?
B6B B5B B9B 109.2(5) . . ?
C1B B5B B4B 58.6(4) . . ?
B10B B5B B4B 108.7(4) . . ?
B6B B5B B4B 108.3(4) . . ?
B9B B5B B4B 60.0(4) . . ?
C1B B5B H5B 124.8 . . ?
B10B B5B H5B 121.7 . . ?
B6B B5B H5B 121.0 . . ?
B9B B5B H5B 121.7 . . ?
B4B B5B H5B 121.5 . . ?
C1B B4B B3B 58.5(3) . . ?
C1B B4B B8B 104.6(4) . . ?
B3B B4B B8B 59.8(4) . . ?
C1B B4B B9B 105.4(4) . . ?
B3B B4B B9B 108.1(4) . . ?
B8B B4B B9B 60.1(4) . . ?
C1B B4B B5B 59.1(3) . . ?
B3B B4B B5B 107.7(4) . . ?
B8B B4B B5B 107.5(4) . . ?
B9B B4B B5B 59.9(4) . . ?
C1B B4B H4B 124.4 . . ?
B3B B4B H4B 121.6 . . ?
B8B B4B H4B 122.6 . . ?
B9B B4B H4B 122.0 . . ?
B5B B4B H4B 121.7 . . ?
C1B B3B C7B 102.7(4) . . ?
C1B B3B B8B 105.3(4) . . ?
C7B B3B B8B 59.7(4) . . ?
C1B B3B B4B 59.1(3) . . ?
C7B B3B B4B 106.4(4) . . ?
B8B B3B B4B 60.1(4) . . ?
C1B B3B B2B 58.8(3) . . ?
C7B B3B B2B 58.5(4) . . ?
B8B B3B B2B 108.0(5) . . ?
B4B B3B B2B 108.2(4) . . ?
C1B B3B H3B 124.8 . . ?
C7B B3B H3B 124.2 . . ?
B8B B3B H3B 121.9 . . ?
B4B B3B H3B 121.5 . . ?
B2B B3B H3B 121.6 . . ?
C7B B8B B3B 58.5(4) . . ?
C7B B8B B4B 105.4(5) . . ?
B3B B8B B4B 60.1(4) . . ?
C7B B8B B12B 59.6(4) . . ?
B3B B8B B12B 108.1(5) . . ?
B4B B8B B12B 108.3(5) . . ?
C7B B8B B9B 106.4(5) . . ?
B3B B8B B9B 108.4(5) . . ?
B4B B8B B9B 60.1(4) . . ?
B12B B8B B9B 60.4(4) . . ?
C7B B8B H8B 123.9 . . ?
B3B B8B H8B 121.7 . . ?
B4B B8B H8B 122.2 . . ?
B12B B8B H8B 121.2 . . ?
B9B B8B H8B 121.6 . . ?
B5B B9B B8B 107.6(5) . . ?
B5B B9B B4B 60.2(4) . . ?
B8B B9B B4B 59.8(4) . . ?
B5B B9B B12B 107.1(5) . . ?
B8B B9B B12B 59.7(4) . . ?
B4B B9B B12B 107.5(5) . . ?
B5B B9B B10B 59.4(4) . . ?
B8B B9B B10B 107.5(5) . . ?
B4B B9B B10B 107.6(5) . . ?
B12B B9B B10B 59.7(4) . . ?
B5B B9B H9B 122.1 . . ?
B8B B9B H9B 122.0 . . ?
B4B B9B H9B 121.8 . . ?
B12B B9B H9B 122.2 . . ?
B10B B9B H9B 122.1 . . ?
B5B B10B B11B 107.4(5) . . ?
B5B B10B B6B 59.8(4) . . ?
B11B B10B B6B 59.6(4) . . ?
B5B B10B B12B 107.4(5) . . ?
B11B B10B B12B 60.6(4) . . ?
B6B B10B B12B 107.9(5) . . ?
B5B B10B B9B 59.7(4) . . ?
B11B B10B B9B 108.2(5) . . ?
B6B B10B B9B 107.8(5) . . ?
B12B B10B B9B 59.8(4) . . ?
B5B B10B H10B 122.3 . . ?
B11B B10B H10B 121.7 . . ?
B6B B10B H10B 122.0 . . ?
B12B B10B H10B 121.7 . . ?
B9B B10B H10B 121.7 . . ?
C7B B11B B2B 58.7(4) . . ?
C7B B11B B6B 105.5(5) . . ?
B2B B11B B6B 60.6(4) . . ?
C7B B11B B10B 105.6(4) . . ?
B2B B11B B10B 108.9(5) . . ?
B6B B11B B10B 60.4(4) . . ?
C7B B11B B12B 58.9(4) . . ?
B2B B11B B12B 107.9(5) . . ?
B6B B11B B12B 108.0(5) . . ?
B10B B11B B12B 59.9(4) . . ?
C7B B11B H11B 124.3 . . ?
B2B B11B H11B 121.2 . . ?
B6B B11B H11B 121.9 . . ?
B10B B11B H11B 121.8 . . ?
B12B B11B H11B 121.8 . . ?
C7B B12B B8B 59.0(4) . . ?
C7B B12B B10B 105.5(5) . . ?
B8B B12B B10B 108.1(5) . . ?
C7B B12B B9B 105.5(5) . . ?
B8B B12B B9B 59.9(4) . . ?
B10B B12B B9B 60.4(4) . . ?
C7B B12B B11B 59.1(4) . . ?
B8B B12B B11B 107.9(5) . . ?
B10B B12B B11B 59.5(4) . . ?
B9B B12B B11B 107.9(5) . . ?
C7B B12B H12B 124.0 . . ?
B8B B12B H12B 121.6 . . ?
B10B B12B H12B 122.2 . . ?
B9B B12B H12B 122.1 . . ?
B11B B12B H12B 121.7 . . ?

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
B2 C1 C13 C14 149.3(5) . . . . ?
B4 C1 C13 C14 -67.6(7) . . . . ?
B3 C1 C13 C14 -139.7(5) . . . . ?
B6 C1 C13 C14 79.6(7) . . . . ?
B5 C1 C13 C14 6.3(8) . . . . ?
C1 C13 C14 C19 -72.7(8) . . . . ?
C1 C13 C14 C15 112.3(6) . . . . ?
C15 C14 C19 C18 2.4(9) . . . . ?
C13 C14 C19 C18 -172.8(6) . . . . ?
C14 C19 C18 C17 -0.3(9) . . . . ?
C19 C18 C17 C16 -0.9(9) . . . . ?
C19 C18 C17 C20 178.0(5) . . . . ?
C18 C17 C16 C15 -0.1(9) . . . . ?
C20 C17 C16 C15 -178.9(6) . . . . ?
C17 C16 C15 C14 2.2(9) . . . . ?
C19 C14 C15 C16 -3.3(9) . . . . ?
C13 C14 C15 C16 172.0(6) . . . . ?
C18 C17 C20 C21 176.6(6) . . . . ?
C16 C17 C20 C21 -4.6(10) . . . . ?
C17 C20 C21 C22 -179.2(6) . . . . ?
C20 C21 C22 C23 -177.9(6) . . . . ?
C20 C21 C22 C27 2.4(10) . . . . ?
C23 C22 C27 C26 2.1(9) . . . . ?
C21 C22 C27 C26 -178.1(6) . . . . ?
C22 C27 C26 C25 -0.7(9) . . . . ?
C27 C26 C25 C24 -0.5(10) . . . . ?
C26 C25 C24 C23 0.2(10) . . . . ?
C25 C24 C23 C22 1.3(9) . . . . ?
C27 C22 C23 C24 -2.4(9) . . . . ?
C21 C22 C23 C24 177.8(6) . . . . ?
B3 C7 C28 C33 91.6(8) . . . . ?
B2 C7 C28 C33 166.2(6) . . . . ?
B8 C7 C28 C33 17.8(10) . . . . ?
B12 C7 C28 C33 -53.8(8) . . . . ?
B11 C7 C28 C33 -123.8(7) . . . . ?
B3 C7 C28 C29 -92.5(7) . . . . ?
B2 C7 C28 C29 -17.9(9) . . . . ?
B8 C7 C28 C29 -166.3(6) . . . . ?
B12 C7 C28 C29 122.1(7) . . . . ?
B11 C7 C28 C29 52.0(9) . . . . ?
C29 C28 C33 C32 -0.8(11) . . . . ?
C7 C28 C33 C32 175.1(7) . . . . ?
C28 C33 C32 C31 0.8(12) . . . . ?
C33 C32 C31 C30 -0.4(12) . . . . ?
C32 C31 C30 C29 0.0(13) . . . . ?
C31 C30 C29 C28 -0.1(12) . . . . ?
C33 C28 C29 C30 0.5(11) . . . . ?
C7 C28 C29 C30 -175.5(7) . . . . ?
C13 C1 B2 C7 147.1(5) . . . . ?
B4 C1 B2 C7 1.7(6) . . . . ?
B3 C1 B2 C7 39.4(4) . . . . ?
B6 C1 B2 C7 -102.7(5) . . . . ?
B5 C1 B2 C7 -66.3(6) . . . . ?
C13 C1 B2 B6 -110.3(6) . . . . ?
B4 C1 B2 B6 104.3(5) . . . . ?
B3 C1 B2 B6 142.0(5) . . . . ?
B5 C1 B2 B6 36.4(5) . . . . ?
C13 C1 B2 B11 -150.3(5) . . . . ?
B4 C1 B2 B11 64.3(6) . . . . ?
B3 C1 B2 B11 102.0(5) . . . . ?
B6 C1 B2 B11 -40.0(5) . . . . ?
B5 C1 B2 B11 -3.7(7) . . . . ?
C13 C1 B2 B3 107.7(6) . . . . ?
B4 C1 B2 B3 -37.7(5) . . . . ?
B6 C1 B2 B3 -142.0(5) . . . . ?
B5 C1 B2 B3 -105.7(5) . . . . ?
C28 C7 B2 C1 -152.4(5) . . . . ?
B3 C7 B2 C1 -39.6(4) . . . . ?
B8 C7 B2 C1 -1.6(6) . . . . ?
B12 C7 B2 C1 65.5(6) . . . . ?
B11 C7 B2 C1 102.4(5) . . . . ?
C28 C7 B2 B6 145.0(5) . . . . ?
B3 C7 B2 B6 -102.2(5) . . . . ?
B8 C7 B2 B6 -64.2(6) . . . . ?
B12 C7 B2 B6 2.9(6) . . . . ?
B11 C7 B2 B6 39.9(4) . . . . ?
C28 C7 B2 B11 105.2(6) . . . . ?
B3 C7 B2 B11 -142.1(5) . . . . ?
B8 C7 B2 B11 -104.0(5) . . . . ?
B12 C7 B2 B11 -37.0(4) . . . . ?
C28 C7 B2 B3 -112.7(6) . . . . ?
B8 C7 B2 B3 38.1(5) . . . . ?
B12 C7 B2 B3 105.1(5) . . . . ?
B11 C7 B2 B3 142.1(5) . . . . ?
C13 C1 B6 B2 104.9(6) . . . . ?
B4 C1 B6 B2 -105.7(5) . . . . ?
B3 C1 B6 B2 -36.8(5) . . . . ?
B5 C1 B6 B2 -141.6(5) . . . . ?
C13 C1 B6 B11 144.1(5) . . . . ?
B2 C1 B6 B11 39.3(5) . . . . ?
B4 C1 B6 B11 -66.5(6) . . . . ?
B3 C1 B6 B11 2.5(6) . . . . ?
B5 C1 B6 B11 -102.3(5) . . . . ?
C13 C1 B6 B10 -153.2(5) . . . . ?
B2 C1 B6 B10 101.9(5) . . . . ?
B4 C1 B6 B10 -3.8(6) . . . . ?
B3 C1 B6 B10 65.2(6) . . . . ?
B5 C1 B6 B10 -39.6(4) . . . . ?
C13 C1 B6 B5 -113.6(6) . . . . ?
B2 C1 B6 B5 141.6(5) . . . . ?
B4 C1 B6 B5 35.8(5) . . . . ?
B3 C1 B6 B5 104.8(5) . . . . ?
C7 B2 B6 C1 95.3(5) . . . . ?
B11 B2 B6 C1 135.1(5) . . . . ?
B3 B2 B6 C1 33.8(4) . . . . ?
C1 B2 B6 B11 -135.1(5) . . . . ?
C7 B2 B6 B11 -39.8(4) . . . . ?
B3 B2 B6 B11 -101.3(5) . . . . ?
C1 B2 B6 B10 -97.0(5) . . . . ?
C7 B2 B6 B10 -1.7(6) . . . . ?
B11 B2 B6 B10 38.1(4) . . . . ?
B3 B2 B6 B10 -63.2(6) . . . . ?
C1 B2 B6 B5 -34.1(4) . . . . ?
C7 B2 B6 B5 61.2(6) . . . . ?
B11 B2 B6 B5 101.1(5) . . . . ?
B3 B2 B6 B5 -0.2(6) . . . . ?
C13 C1 B5 B4 -109.7(6) . . . . ?
B2 C1 B5 B4 106.3(5) . . . . ?
B3 C1 B5 B4 37.2(4) . . . . ?
B6 C1 B5 B4 142.4(5) . . . . ?
C13 C1 B5 B9 -149.3(5) . . . . ?
B2 C1 B5 B9 66.8(6) . . . . ?
B4 C1 B5 B9 -39.6(4) . . . . ?
B3 C1 B5 B9 -2.4(6) . . . . ?
B6 C1 B5 B9 102.9(5) . . . . ?
C13 C1 B5 B10 147.7(5) . . . . ?
B2 C1 B5 B10 3.8(6) . . . . ?
B4 C1 B5 B10 -102.5(5) . . . . ?
B3 C1 B5 B10 -65.3(6) . . . . ?
B6 C1 B5 B10 39.9(4) . . . . ?
C13 C1 B5 B6 107.8(6) . . . . ?
B2 C1 B5 B6 -36.1(5) . . . . ?
B4 C1 B5 B6 -142.4(5) . . . . ?
B3 C1 B5 B6 -105.2(5) . . . . ?
B2 B6 B5 C1 33.8(4) . . . . ?
B11 B6 B5 C1 97.1(5) . . . . ?
B10 B6 B5 C1 134.5(5) . . . . ?
C1 B6 B5 B4 -33.0(4) . . . . ?
B2 B6 B5 B4 0.8(6) . . . . ?
B11 B6 B5 B4 64.1(6) . . . . ?
B10 B6 B5 B4 101.5(5) . . . . ?
C1 B6 B5 B9 -96.5(5) . . . . ?
B2 B6 B5 B9 -62.8(6) . . . . ?
B11 B6 B5 B9 0.6(7) . . . . ?
B10 B6 B5 B9 37.9(5) . . . . ?
C1 B6 B5 B10 -134.5(5) . . . . ?
B2 B6 B5 B10 -100.7(5) . . . . ?
B11 B6 B5 B10 -37.4(5) . . . . ?
C13 C1 B4 B5 113.1(6) . . . . ?
B2 C1 B4 B5 -103.4(5) . . . . ?
B3 C1 B4 B5 -141.3(5) . . . . ?
B6 C1 B4 B5 -35.8(5) . . . . ?
C13 C1 B4 B9 153.0(5) . . . . ?
B2 C1 B4 B9 -63.5(6) . . . . ?
B3 C1 B4 B9 -101.4(5) . . . . ?
B6 C1 B4 B9 4.1(6) . . . . ?
B5 C1 B4 B9 39.9(4) . . . . ?
C13 C1 B4 B8 -144.7(5) . . . . ?
B2 C1 B4 B8 -1.1(6) . . . . ?
B3 C1 B4 B8 -39.0(4) . . . . ?
B6 C1 B4 B8 66.5(6) . . . . ?
B5 C1 B4 B8 102.3(5) . . . . ?
C13 C1 B4 B3 -105.7(6) . . . . ?
B2 C1 B4 B3 37.9(5) . . . . ?
B6 C1 B4 B3 105.5(5) . . . . ?
B5 C1 B4 B3 141.3(5) . . . . ?
B9 B5 B4 C1 134.7(5) . . . . ?
B10 B5 B4 C1 96.9(5) . . . . ?
B6 B5 B4 C1 33.3(4) . . . . ?
C1 B5 B4 B9 -134.7(5) . . . . ?
B10 B5 B4 B9 -37.8(5) . . . . ?
B6 B5 B4 B9 -101.4(5) . . . . ?
C1 B5 B4 B8 -97.3(5) . . . . ?
B9 B5 B4 B8 37.4(4) . . . . ?
B10 B5 B4 B8 -0.4(6) . . . . ?
B6 B5 B4 B8 -64.0(6) . . . . ?
C1 B5 B4 B3 -34.3(4) . . . . ?
B9 B5 B4 B3 100.4(5) . . . . ?
B10 B5 B4 B3 62.6(6) . . . . ?
B6 B5 B4 B3 -1.0(6) . . . . ?
C28 C7 B3 C1 148.4(6) . . . . ?
B2 C7 B3 C1 39.4(4) . . . . ?
B8 C7 B3 C1 -100.6(5) . . . . ?
B12 C7 B3 C1 -64.7(6) . . . . ?
B11 C7 B3 C1 3.3(6) . . . . ?
C28 C7 B3 B8 -111.0(6) . . . . ?
B2 C7 B3 B8 140.0(5) . . . . ?
B12 C7 B3 B8 35.9(5) . . . . ?
B11 C7 B3 B8 103.8(5) . . . . ?
C28 C7 B3 B4 -151.0(6) . . . . ?
B2 C7 B3 B4 100.0(5) . . . . ?
B8 C7 B3 B4 -39.9(4) . . . . ?
B12 C7 B3 B4 -4.0(7) . . . . ?
B11 C7 B3 B4 63.9(6) . . . . ?
C28 C7 B3 B2 109.0(6) . . . . ?
B8 C7 B3 B2 -140.0(5) . . . . ?
B12 C7 B3 B2 -104.0(5) . . . . ?
B11 C7 B3 B2 -36.1(5) . . . . ?
C13 C1 B3 C7 -146.2(5) . . . . ?
B2 C1 B3 C7 -39.6(4) . . . . ?
B4 C1 B3 C7 101.5(5) . . . . ?
B6 C1 B3 C7 -3.5(6) . . . . ?
B5 C1 B3 C7 64.6(6) . . . . ?
C13 C1 B3 B8 151.7(5) . . . . ?
B2 C1 B3 B8 -101.6(5) . . . . ?
B4 C1 B3 B8 39.4(4) . . . . ?
B6 C1 B3 B8 -65.6(5) . . . . ?
B5 C1 B3 B8 2.6(6) . . . . ?
C13 C1 B3 B4 112.3(5) . . . . ?
B2 C1 B3 B4 -141.1(5) . . . . ?
B6 C1 B3 B4 -105.0(5) . . . . ?
B5 C1 B3 B4 -36.9(4) . . . . ?
C13 C1 B3 B2 -106.7(5) . . . . ?
B4 C1 B3 B2 141.1(5) . . . . ?
B6 C1 B3 B2 36.1(5) . . . . ?
B5 C1 B3 B2 104.2(5) . . . . ?
C1 B4 B3 C7 -95.3(5) . . . . ?
B5 B4 B3 C7 -60.5(6) . . . . ?
B9 B4 B3 C7 3.1(6) . . . . ?
B8 B4 B3 C7 39.8(4) . . . . ?
B5 B4 B3 C1 34.8(4) . . . . ?
B9 B4 B3 C1 98.4(5) . . . . ?
B8 B4 B3 C1 135.1(5) . . . . ?
C1 B4 B3 B8 -135.1(5) . . . . ?
B5 B4 B3 B8 -100.3(5) . . . . ?
B9 B4 B3 B8 -36.7(4) . . . . ?
C1 B4 B3 B2 -33.9(4) . . . . ?
B5 B4 B3 B2 0.9(6) . . . . ?
B9 B4 B3 B2 64.5(6) . . . . ?
B8 B4 B3 B2 101.2(5) . . . . ?
C1 B2 B3 C7 133.3(5) . . . . ?
B6 B2 B3 C7 98.8(5) . . . . ?
B11 B2 B3 C7 34.4(4) . . . . ?
C7 B2 B3 C1 -133.3(5) . . . . ?
B6 B2 B3 C1 -34.5(4) . . . . ?
B11 B2 B3 C1 -98.9(5) . . . . ?
C1 B2 B3 B8 97.5(5) . . . . ?
C7 B2 B3 B8 -35.8(4) . . . . ?
B6 B2 B3 B8 63.0(6) . . . . ?
B11 B2 B3 B8 -1.5(6) . . . . ?
C1 B2 B3 B4 34.1(4) . . . . ?
C7 B2 B3 B4 -99.2(5) . . . . ?
B6 B2 B3 B4 -0.4(6) . . . . ?
B11 B2 B3 B4 -64.9(6) . . . . ?
C28 C7 B8 B3 111.4(7) . . . . ?
B2 C7 B8 B3 -38.7(5) . . . . ?
B12 C7 B8 B3 -141.9(5) . . . . ?
B11 C7 B8 B3 -105.9(5) . . . . ?
C28 C7 B8 B9 -146.4(6) . . . . ?
B3 C7 B8 B9 102.2(5) . . . . ?
B2 C7 B8 B9 63.5(6) . . . . ?
B12 C7 B8 B9 -39.7(5) . . . . ?
B11 C7 B8 B9 -3.7(7) . . . . ?
C28 C7 B8 B12 -106.7(6) . . . . ?
B3 C7 B8 B12 141.9(5) . . . . ?
B2 C7 B8 B12 103.2(5) . . . . ?
B11 C7 B8 B12 36.0(5) . . . . ?
C28 C7 B8 B4 151.0(6) . . . . ?
B3 C7 B8 B4 39.6(4) . . . . ?
B2 C7 B8 B4 1.0(7) . . . . ?
B12 C7 B8 B4 -102.3(5) . . . . ?
B11 C7 B8 B4 -66.3(6) . . . . ?
C1 B3 B8 C7 96.2(5) . . . . ?
B4 B3 B8 C7 134.8(5) . . . . ?
B2 B3 B8 C7 35.2(4) . . . . ?
C7 B3 B8 B9 -97.8(5) . . . . ?
C1 B3 B8 B9 -1.7(6) . . . . ?
B4 B3 B8 B9 37.0(4) . . . . ?
B2 B3 B8 B9 -62.6(5) . . . . ?
C7 B3 B8 B12 -34.0(4) . . . . ?
C1 B3 B8 B12 62.1(5) . . . . ?
B4 B3 B8 B12 100.8(5) . . . . ?
B2 B3 B8 B12 1.2(6) . . . . ?
C7 B3 B8 B4 -134.8(5) . . . . ?
C1 B3 B8 B4 -38.7(4) . . . . ?
B2 B3 B8 B4 -99.6(5) . . . . ?
C1 B4 B8 C7 0.1(6) . . . . ?
B5 B4 B8 C7 62.8(6) . . . . ?
B9 B4 B8 C7 100.3(5) . . . . ?
B3 B4 B8 C7 -38.6(4) . . . . ?
C1 B4 B8 B3 38.7(4) . . . . ?
B5 B4 B8 B3 101.4(5) . . . . ?
B9 B4 B8 B3 138.8(5) . . . . ?
C1 B4 B8 B9 -100.2(5) . . . . ?
B5 B4 B8 B9 -37.5(4) . . . . ?
B3 B4 B8 B9 -138.8(5) . . . . ?
C1 B4 B8 B12 -62.2(6) . . . . ?
B5 B4 B8 B12 0.5(6) . . . . ?
B9 B4 B8 B12 38.0(4) . . . . ?
B3 B4 B8 B12 -100.9(5) . . . . ?
C7 B8 B9 B4 -98.2(5) . . . . ?
B3 B8 B9 B4 -37.1(4) . . . . ?
B12 B8 B9 B4 -137.6(5) . . . . ?
C7 B8 B9 B5 -60.8(6) . . . . ?
B3 B8 B9 B5 0.3(6) . . . . ?
B12 B8 B9 B5 -100.2(5) . . . . ?
B4 B8 B9 B5 37.4(4) . . . . ?
C7 B8 B9 B12 39.4(5) . . . . ?
B3 B8 B9 B12 100.5(5) . . . . ?
B4 B8 B9 B12 137.6(5) . . . . ?
C7 B8 B9 B10 2.3(6) . . . . ?
B3 B8 B9 B10 63.4(6) . . . . ?
B12 B8 B9 B10 -37.1(4) . . . . ?
B4 B8 B9 B10 100.5(5) . . . . ?
C1 B4 B9 B8 98.3(5) . . . . ?
B5 B4 B9 B8 138.1(5) . . . . ?
B3 B4 B9 B8 36.6(4) . . . . ?
C1 B4 B9 B5 -39.8(4) . . . . ?
B8 B4 B9 B5 -138.1(5) . . . . ?
B3 B4 B9 B5 -101.5(5) . . . . ?
C1 B4 B9 B12 60.5(6) . . . . ?
B5 B4 B9 B12 100.3(5) . . . . ?
B8 B4 B9 B12 -37.8(4) . . . . ?
B3 B4 B9 B12 -1.2(6) . . . . ?
C1 B4 B9 B10 -2.6(6) . . . . ?
B5 B4 B9 B10 37.2(4) . . . . ?
B8 B4 B9 B10 -100.9(5) . . . . ?
B3 B4 B9 B10 -64.3(6) . . . . ?
C1 B5 B9 B8 1.2(6) . . . . ?
B4 B5 B9 B8 -37.5(4) . . . . ?
B10 B5 B9 B8 100.7(5) . . . . ?
B6 B5 B9 B8 62.9(6) . . . . ?
C1 B5 B9 B4 38.7(4) . . . . ?
B10 B5 B9 B4 138.2(5) . . . . ?
B6 B5 B9 B4 100.4(5) . . . . ?
C1 B5 B9 B12 -62.0(6) . . . . ?
B4 B5 B9 B12 -100.7(5) . . . . ?
B10 B5 B9 B12 37.5(5) . . . . ?
B6 B5 B9 B12 -0.3(7) . . . . ?
C1 B5 B9 B10 -99.5(5) . . . . ?
B4 B5 B9 B10 -138.2(5) . . . . ?
B6 B5 B9 B10 -37.8(5) . . . . ?
C1 B5 B10 B12 61.2(6) . . . . ?
B4 B5 B10 B12 0.1(6) . . . . ?
B9 B5 B10 B12 -37.4(5) . . . . ?
B6 B5 B10 B12 100.5(5) . . . . ?
C1 B5 B10 B6 -39.4(4) . . . . ?
B4 B5 B10 B6 -100.4(5) . . . . ?
B9 B5 B10 B6 -137.9(5) . . . . ?
C1 B5 B10 B11 -2.4(6) . . . . ?
B4 B5 B10 B11 -63.4(6) . . . . ?
B9 B5 B10 B11 -101.0(5) . . . . ?
B6 B5 B10 B11 37.0(5) . . . . ?
C1 B5 B10 B9 98.6(5) . . . . ?
B4 B5 B10 B9 37.5(5) . . . . ?
B6 B5 B10 B9 137.9(5) . . . . ?
C1 B6 B10 B5 39.3(4) . . . . ?
B2 B6 B10 B5 100.4(5) . . . . ?
B11 B6 B10 B5 138.4(5) . . . . ?
C1 B6 B10 B12 -61.1(5) . . . . ?
B2 B6 B10 B12 0.0(6) . . . . ?
B11 B6 B10 B12 37.9(4) . . . . ?
B5 B6 B10 B12 -100.4(5) . . . . ?
C1 B6 B10 B11 -99.0(5) . . . . ?
B2 B6 B10 B11 -37.9(4) . . . . ?
B5 B6 B10 B11 -138.4(5) . . . . ?
C1 B6 B10 B9 1.9(6) . . . . ?
B2 B6 B10 B9 63.0(5) . . . . ?
B11 B6 B10 B9 100.9(5) . . . . ?
B5 B6 B10 B9 -37.4(4) . . . . ?
B8 B9 B10 B5 -100.7(6) . . . . ?
B4 B9 B10 B5 -37.2(5) . . . . ?
B12 B9 B10 B5 -137.8(5) . . . . ?
B8 B9 B10 B12 37.2(5) . . . . ?
B4 B9 B10 B12 100.6(5) . . . . ?
B5 B9 B10 B12 137.8(5) . . . . ?
B8 B9 B10 B6 -63.0(6) . . . . ?
B4 B9 B10 B6 0.4(6) . . . . ?
B5 B9 B10 B6 37.6(4) . . . . ?
B12 B9 B10 B6 -100.2(5) . . . . ?
B8 B9 B10 B11 -0.2(6) . . . . ?
B4 B9 B10 B11 63.3(6) . . . . ?
B5 B9 B10 B11 100.5(5) . . . . ?
B12 B9 B10 B11 -37.3(5) . . . . ?
C28 C7 B11 B2 -110.3(6) . . . . ?
B3 C7 B11 B2 36.9(5) . . . . ?
B8 C7 B11 B2 104.9(5) . . . . ?
B12 C7 B11 B2 140.7(4) . . . . ?
C28 C7 B11 B6 -149.0(6) . . . . ?
B3 C7 B11 B6 -1.9(7) . . . . ?
B2 C7 B11 B6 -38.7(4) . . . . ?
B8 C7 B11 B6 66.1(6) . . . . ?
B12 C7 B11 B6 102.0(5) . . . . ?
C28 C7 B11 B10 148.4(6) . . . . ?
B3 C7 B11 B10 -64.4(6) . . . . ?
B2 C7 B11 B10 -101.3(5) . . . . ?
B8 C7 B11 B10 3.6(7) . . . . ?
B12 C7 B11 B10 39.4(4) . . . . ?
C28 C7 B11 B12 109.0(6) . . . . ?
B3 C7 B11 B12 -103.8(5) . . . . ?
B2 C7 B11 B12 -140.7(4) . . . . ?
B8 C7 B11 B12 -35.8(5) . . . . ?
C1 B2 B11 C7 -95.4(5) . . . . ?
B6 B2 B11 C7 -135.3(5) . . . . ?
B3 B2 B11 C7 -33.4(4) . . . . ?
C1 B2 B11 B6 39.9(4) . . . . ?
C7 B2 B11 B6 135.3(5) . . . . ?
B3 B2 B11 B6 101.9(5) . . . . ?
C1 B2 B11 B10 2.0(6) . . . . ?
C7 B2 B11 B10 97.4(5) . . . . ?
B6 B2 B11 B10 -37.9(4) . . . . ?
B3 B2 B11 B10 63.9(6) . . . . ?
C1 B2 B11 B12 -60.8(6) . . . . ?
C7 B2 B11 B12 34.6(4) . . . . ?
B6 B2 B11 B12 -100.7(5) . . . . ?
B3 B2 B11 B12 1.2(6) . . . . ?
C1 B6 B11 C7 -0.4(6) . . . . ?
B2 B6 B11 C7 38.1(4) . . . . ?
B10 B6 B11 C7 -99.3(5) . . . . ?
B5 B6 B11 C7 -62.2(6) . . . . ?
C1 B6 B11 B2 -38.5(4) . . . . ?
B10 B6 B11 B2 -137.5(5) . . . . ?
B5 B6 B11 B2 -100.4(5) . . . . ?
C1 B6 B11 B10 99.0(5) . . . . ?
B2 B6 B11 B10 137.5(5) . . . . ?
B5 B6 B11 B10 37.1(5) . . . . ?
C1 B6 B11 B12 61.2(6) . . . . ?
B2 B6 B11 B12 99.7(5) . . . . ?
B10 B6 B11 B12 -37.7(5) . . . . ?
B5 B6 B11 B12 -0.6(7) . . . . ?
B5 B10 B11 C7 61.1(6) . . . . ?
B12 B10 B11 C7 -39.1(4) . . . . ?
B6 B10 B11 C7 98.4(5) . . . . ?
B9 B10 B11 C7 -2.0(6) . . . . ?
B5 B10 B11 B2 0.3(6) . . . . ?
B12 B10 B11 B2 -99.9(5) . . . . ?
B6 B10 B11 B2 37.6(5) . . . . ?
B9 B10 B11 B2 -62.8(6) . . . . ?
B5 B10 B11 B6 -37.3(5) . . . . ?
B12 B10 B11 B6 -137.5(5) . . . . ?
B9 B10 B11 B6 -100.4(5) . . . . ?
B5 B10 B11 B12 100.2(5) . . . . ?
B6 B10 B11 B12 137.5(5) . . . . ?
B9 B10 B11 B12 37.1(4) . . . . ?
C28 C7 B12 B8 112.2(6) . . . . ?
B3 C7 B12 B8 -36.1(5) . . . . ?
B2 C7 B12 B8 -105.2(5) . . . . ?
B11 C7 B12 B8 -142.0(5) . . . . ?
C28 C7 B12 B9 151.5(5) . . . . ?
B3 C7 B12 B9 3.2(7) . . . . ?
B2 C7 B12 B9 -65.8(6) . . . . ?
B8 C7 B12 B9 39.3(4) . . . . ?
B11 C7 B12 B9 -102.6(5) . . . . ?
C28 C7 B12 B10 -145.5(5) . . . . ?
B3 C7 B12 B10 66.2(6) . . . . ?
B2 C7 B12 B10 -2.9(6) . . . . ?
B8 C7 B12 B10 102.3(5) . . . . ?
B11 C7 B12 B10 -39.7(4) . . . . ?
C28 C7 B12 B11 -105.8(6) . . . . ?
B3 C7 B12 B11 105.9(5) . . . . ?
B2 C7 B12 B11 36.8(4) . . . . ?
B8 C7 B12 B11 142.0(5) . . . . ?
B3 B8 B12 C7 33.4(4) . . . . ?
B9 B8 B12 C7 135.0(5) . . . . ?
B4 B8 B12 C7 97.1(5) . . . . ?
C7 B8 B12 B9 -135.0(5) . . . . ?
B3 B8 B12 B9 -101.6(5) . . . . ?
B4 B8 B12 B9 -37.9(5) . . . . ?
C7 B8 B12 B10 -97.5(5) . . . . ?
B3 B8 B12 B10 -64.1(6) . . . . ?
B9 B8 B12 B10 37.5(5) . . . . ?
B4 B8 B12 B10 -0.4(6) . . . . ?
C7 B8 B12 B11 -33.9(4) . . . . ?
B3 B8 B12 B11 -0.5(6) . . . . ?
B9 B8 B12 B11 101.1(5) . . . . ?
B4 B8 B12 B11 63.2(6) . . . . ?
B8 B9 B12 C7 -38.9(5) . . . . ?
B4 B9 B12 C7 -1.1(6) . . . . ?
B5 B9 B12 C7 62.0(6) . . . . ?
B10 B9 B12 C7 99.4(5) . . . . ?
B4 B9 B12 B8 37.9(5) . . . . ?
B5 B9 B12 B8 100.9(6) . . . . ?
B10 B9 B12 B8 138.4(5) . . . . ?
B8 B9 B12 B10 -138.4(5) . . . . ?
B4 B9 B12 B10 -100.5(5) . . . . ?
B5 B9 B12 B10 -37.4(5) . . . . ?
B8 B9 B12 B11 -101.0(5) . . . . ?
B4 B9 B12 B11 -63.2(6) . . . . ?
B5 B9 B12 B11 -0.1(7) . . . . ?
B10 B9 B12 B11 37.3(5) . . . . ?
B5 B10 B12 C7 -61.8(6) . . . . ?
B6 B10 B12 C7 1.7(5) . . . . ?
B11 B10 B12 C7 39.2(4) . . . . ?
B9 B10 B12 C7 -99.2(5) . . . . ?
B5 B10 B12 B8 0.2(6) . . . . ?
B6 B10 B12 B8 63.6(5) . . . . ?
B11 B10 B12 B8 101.2(5) . . . . ?
B9 B10 B12 B8 -37.2(5) . . . . ?
B5 B10 B12 B9 37.4(5) . . . . ?
B6 B10 B12 B9 100.8(5) . . . . ?
B11 B10 B12 B9 138.4(5) . . . . ?
B5 B10 B12 B11 -101.0(5) . . . . ?
B6 B10 B12 B11 -37.6(4) . . . . ?
B9 B10 B12 B11 -138.4(5) . . . . ?
B2 B11 B12 C7 -34.2(4) . . . . ?
B6 B11 B12 C7 -96.8(5) . . . . ?
B10 B11 B12 C7 -134.8(5) . . . . ?
C7 B11 B12 B8 33.8(4) . . . . ?
B2 B11 B12 B8 -0.4(6) . . . . ?
B6 B11 B12 B8 -63.0(6) . . . . ?
B10 B11 B12 B8 -101.0(5) . . . . ?
C7 B11 B12 B9 97.3(5) . . . . ?
B2 B11 B12 B9 63.0(6) . . . . ?
B6 B11 B12 B9 0.4(6) . . . . ?
B10 B11 B12 B9 -37.5(5) . . . . ?
C7 B11 B12 B10 134.8(5) . . . . ?
B2 B11 B12 B10 100.5(5) . . . . ?
B6 B11 B12 B10 38.0(5) . . . . ?
B3B C1B C13B C14B -140.1(5) . . . . ?
B6B C1B C13B C14B 79.7(7) . . . . ?
B4B C1B C13B C14B -68.8(7) . . . . ?
B2B C1B C13B C14B 149.7(5) . . . . ?
B5B C1B C13B C14B 6.3(8) . . . . ?
C1B C13B C14B C19B -71.7(8) . . . . ?
C1B C13B C14B C15B 113.6(6) . . . . ?
C15B C14B C19B C18B 2.7(9) . . . . ?
C13B C14B C19B C18B -172.2(5) . . . . ?
C14B C19B C18B C17B 0.8(9) . . . . ?
C19B C18B C17B C16B -3.5(9) . . . . ?
C19B C18B C17B C20B 173.6(5) . . . . ?
C18B C17B C16B C15B 2.7(9) . . . . ?
C20B C17B C16B C15B -174.5(5) . . . . ?
C17B C16B C15B C14B 0.7(9) . . . . ?
C19B C14B C15B C16B -3.4(9) . . . . ?
C13B C14B C15B C16B 171.5(5) . . . . ?
C16B C17B C20B C21B 171.3(6) . . . . ?
C18B C17B C20B C21B -5.7(10) . . . . ?
C17B C20B C21B C22B -176.5(6) . . . . ?
C20B C21B C22B C27B -172.3(6) . . . . ?
C20B C21B C22B C23B 8.9(9) . . . . ?
C23B C22B C27B C26B -3.9(9) . . . . ?
C21B C22B C27B C26B 177.1(5) . . . . ?
C22B C27B C26B C25B 2.3(9) . . . . ?
C27B C26B C25B C24B 0.8(9) . . . . ?
C26B C25B C24B C23B -2.1(9) . . . . ?
C25B C24B C23B C22B 0.3(9) . . . . ?
C27B C22B C23B C24B 2.6(9) . . . . ?
C21B C22B C23B C24B -178.5(5) . . . . ?
B3B C7B C28B C29B -160.3(6) . . . . ?
B2B C7B C28B C29B -86.6(8) . . . . ?
B8B C7B C28B C29B 128.5(7) . . . . ?
B12B C7B C28B C29B 57.5(8) . . . . ?
B11B C7B C28B C29B -15.0(9) . . . . ?
B3B C7B C28B C33B 22.8(9) . . . . ?
B2B C7B C28B C33B 96.4(7) . . . . ?
B8B C7B C28B C33B -48.5(9) . . . . ?
B12B C7B C28B C33B -119.4(7) . . . . ?
B11B C7B C28B C33B 168.0(6) . . . . ?
C29B C28B C33B C32B -0.6(10) . . . . ?
C7B C28B C33B C32B 176.4(6) . . . . ?
C28B C33B C32B C31B 0.2(11) . . . . ?
C33B C32B C31B C30B 0.0(12) . . . . ?
C32B C31B C30B C29B 0.3(11) . . . . ?
C31B C30B C29B C28B -0.8(11) . . . . ?
C33B C28B C29B C30B 1.0(11) . . . . ?
C7B C28B C29B C30B -176.0(6) . . . . ?
C28B C7B B2B C1B -149.0(6) . . . . ?
B3B C7B B2B C1B -39.9(4) . . . . ?
B8B C7B B2B C1B -2.6(6) . . . . ?
B12B C7B B2B C1B 64.8(6) . . . . ?
B11B C7B B2B C1B 100.7(5) . . . . ?
C28B C7B B2B B11B 110.3(6) . . . . ?
B3B C7B B2B B11B -140.6(5) . . . . ?
B8B C7B B2B B11B -103.3(5) . . . . ?
B12B C7B B2B B11B -36.0(5) . . . . ?
C28B C7B B2B B6B 150.4(5) . . . . ?
B3B C7B B2B B6B -100.6(5) . . . . ?
B8B C7B B2B B6B -63.3(6) . . . . ?
B12B C7B B2B B6B 4.1(6) . . . . ?
B11B C7B B2B B6B 40.1(4) . . . . ?
C28B C7B B2B B3B -109.1(6) . . . . ?
B8B C7B B2B B3B 37.3(5) . . . . ?
B12B C7B B2B B3B 104.7(5) . . . . ?
B11B C7B B2B B3B 140.6(5) . . . . ?
C13B C1B B2B C7B 147.1(5) . . . . ?
B3B C1B B2B C7B 40.0(4) . . . . ?
B6B C1B B2B C7B -102.2(5) . . . . ?
B4B C1B B2B C7B 3.2(6) . . . . ?
B5B C1B B2B C7B -65.7(5) . . . . ?
C13B C1B B2B B11B -150.6(5) . . . . ?
B3B C1B B2B B11B 102.3(5) . . . . ?
B6B C1B B2B B11B -39.9(4) . . . . ?
B4B C1B B2B B11B 65.5(5) . . . . ?
B5B C1B B2B B11B -3.4(6) . . . . ?
C13B C1B B2B B6B -110.7(5) . . . . ?
B3B C1B B2B B6B 142.2(5) . . . . ?
B4B C1B B2B B6B 105.4(5) . . . . ?
B5B C1B B2B B6B 36.5(5) . . . . ?
C13B C1B B2B B3B 107.1(5) . . . . ?
B6B C1B B2B B3B -142.2(5) . . . . ?
B4B C1B B2B B3B -36.8(5) . . . . ?
B5B C1B B2B B3B -105.7(5) . . . . ?
C13B C1B B6B B11B 142.9(5) . . . . ?
B3B C1B B6B B11B 2.5(6) . . . . ?
B4B C1B B6B B11B -66.7(6) . . . . ?
B2B C1B B6B B11B 39.4(4) . . . . ?
B5B C1B B6B B11B -102.3(5) . . . . ?
C13B C1B B6B B5B -114.9(5) . . . . ?
B3B C1B B6B B5B 104.8(5) . . . . ?
B4B C1B B6B B5B 35.6(4) . . . . ?
B2B C1B B6B B5B 141.7(5) . . . . ?
C13B C1B B6B B2B 103.4(6) . . . . ?
B3B C1B B6B B2B -37.0(5) . . . . ?
B4B C1B B6B B2B -106.1(5) . . . . ?
B5B C1B B6B B2B -141.7(5) . . . . ?
C13B C1B B6B B10B -154.8(5) . . . . ?
B3B C1B B6B B10B 64.9(6) . . . . ?
B4B C1B B6B B10B -4.3(6) . . . . ?
B2B C1B B6B B10B 101.8(5) . . . . ?
B5B C1B B6B B10B -39.9(4) . . . . ?
C7B B2B B6B C1B 94.1(5) . . . . ?
B11B B2B B6B C1B 134.4(5) . . . . ?
B3B B2B B6B C1B 33.0(4) . . . . ?
C7B B2B B6B B11B -40.2(4) . . . . ?
C1B B2B B6B B11B -134.4(5) . . . . ?
B3B B2B B6B B11B -101.4(5) . . . . ?
C7B B2B B6B B5B 60.0(6) . . . . ?
C1B B2B B6B B5B -34.1(4) . . . . ?
B11B B2B B6B B5B 100.2(5) . . . . ?
B3B B2B B6B B5B -1.1(6) . . . . ?
C7B B2B B6B B10B -3.2(6) . . . . ?
C1B B2B B6B B10B -97.3(5) . . . . ?
B11B B2B B6B B10B 37.1(4) . . . . ?
B3B B2B B6B B10B -64.3(6) . . . . ?
C13B C1B B5B B10B 147.2(5) . . . . ?
B3B C1B B5B B10B -65.9(6) . . . . ?
B6B C1B B5B B10B 40.3(4) . . . . ?
B4B C1B B5B B10B -102.8(5) . . . . ?
B2B C1B B5B B10B 3.7(6) . . . . ?
C13B C1B B5B B6B 106.9(6) . . . . ?
B3B C1B B5B B6B -106.2(5) . . . . ?
B4B C1B B5B B6B -143.1(5) . . . . ?
B2B C1B B5B B6B -36.6(4) . . . . ?
C13B C1B B5B B9B -149.4(5) . . . . ?
B3B C1B B5B B9B -2.6(6) . . . . ?
B6B C1B B5B B9B 103.6(5) . . . . ?
B4B C1B B5B B9B -39.5(4) . . . . ?
B2B C1B B5B B9B 67.0(6) . . . . ?
C13B C1B B5B B4B -110.0(6) . . . . ?
B3B C1B B5B B4B 36.9(4) . . . . ?
B6B C1B B5B B4B 143.1(5) . . . . ?
B2B C1B B5B B4B 106.5(5) . . . . ?
B11B B6B B5B C1B 96.7(5) . . . . ?
B2B B6B B5B C1B 34.0(4) . . . . ?
B10B B6B B5B C1B 134.2(4) . . . . ?
C1B B6B B5B B10B -134.2(4) . . . . ?
B11B B6B B5B B10B -37.5(4) . . . . ?
B2B B6B B5B B10B -100.2(5) . . . . ?
C1B B6B B5B B9B -96.4(5) . . . . ?
B11B B6B B5B B9B 0.4(6) . . . . ?
B2B B6B B5B B9B -62.4(6) . . . . ?
B10B B6B B5B B9B 37.8(4) . . . . ?
C1B B6B B5B B4B -32.7(4) . . . . ?
B11B B6B B5B B4B 64.1(6) . . . . ?
B2B B6B B5B B4B 1.3(6) . . . . ?
B10B B6B B5B B4B 101.5(5) . . . . ?
C13B C1B B4B B3B -104.1(6) . . . . ?
B6B C1B B4B B3B 106.2(5) . . . . ?
B2B C1B B4B B3B 37.1(5) . . . . ?
B5B C1B B4B B3B 141.6(5) . . . . ?
C13B C1B B4B B8B -143.8(5) . . . . ?
B3B C1B B4B B8B -39.7(4) . . . . ?
B6B C1B B4B B8B 66.5(5) . . . . ?
B2B C1B B4B B8B -2.6(6) . . . . ?
B5B C1B B4B B8B 101.9(5) . . . . ?
C13B C1B B4B B9B 153.8(5) . . . . ?
B3B C1B B4B B9B -102.1(5) . . . . ?
B6B C1B B4B B9B 4.1(6) . . . . ?
B2B C1B B4B B9B -65.0(6) . . . . ?
B5B C1B B4B B9B 39.5(4) . . . . ?
C13B C1B B4B B5B 114.3(5) . . . . ?
B3B C1B B4B B5B -141.6(5) . . . . ?
B6B C1B B4B B5B -35.4(4) . . . . ?
B2B C1B B4B B5B -104.5(5) . . . . ?
B10B B5B B4B C1B 96.9(5) . . . . ?
B6B B5B B4B C1B 32.7(4) . . . . ?
B9B B5B B4B C1B 134.9(5) . . . . ?
C1B B5B B4B B3B -33.8(4) . . . . ?
B10B B5B B4B B3B 63.1(6) . . . . ?
B6B B5B B4B B3B -1.0(6) . . . . ?
B9B B5B B4B B3B 101.1(5) . . . . ?
C1B B5B B4B B8B -96.9(5) . . . . ?
B10B B5B B4B B8B 0.0(6) . . . . ?
B6B B5B B4B B8B -64.1(6) . . . . ?
B9B B5B B4B B8B 38.0(5) . . . . ?
C1B B5B B4B B9B -134.9(5) . . . . ?
B10B B5B B4B B9B -38.0(4) . . . . ?
B6B B5B B4B B9B -102.1(5) . . . . ?
C13B C1B B3B C7B -145.4(5) . . . . ?
B6B C1B B3B C7B -3.7(6) . . . . ?
B4B C1B B3B C7B 101.7(5) . . . . ?
B2B C1B B3B C7B -40.3(4) . . . . ?
B5B C1B B3B C7B 64.8(6) . . . . ?
C13B C1B B3B B8B 152.9(5) . . . . ?
B6B C1B B3B B8B -65.4(6) . . . . ?
B4B C1B B3B B8B 40.0(4) . . . . ?
B2B C1B B3B B8B -102.0(5) . . . . ?
B5B C1B B3B B8B 3.1(6) . . . . ?
C13B C1B B3B B4B 112.9(5) . . . . ?
B6B C1B B3B B4B -105.4(5) . . . . ?
B2B C1B B3B B4B -142.0(5) . . . . ?
B5B C1B B3B B4B -36.9(5) . . . . ?
C13B C1B B3B B2B -105.1(6) . . . . ?
B6B C1B B3B B2B 36.6(5) . . . . ?
B4B C1B B3B B2B 142.0(5) . . . . ?
B5B C1B B3B B2B 105.1(5) . . . . ?
C28B C7B B3B C1B 151.3(5) . . . . ?
B2B C7B B3B C1B 40.4(4) . . . . ?
B8B C7B B3B C1B -100.5(5) . . . . ?
B12B C7B B3B C1B -64.2(6) . . . . ?
B11B C7B B3B C1B 3.5(6) . . . . ?
C28B C7B B3B B8B -108.2(6) . . . . ?
B2B C7B B3B B8B 140.9(5) . . . . ?
B12B C7B B3B B8B 36.3(5) . . . . ?
B11B C7B B3B B8B 104.0(5) . . . . ?
C28B C7B B3B B4B -147.5(5) . . . . ?
B2B C7B B3B B4B 101.7(5) . . . . ?
B8B C7B B3B B4B -39.3(4) . . . . ?
B12B C7B B3B B4B -3.0(6) . . . . ?
B11B C7B B3B B4B 64.8(6) . . . . ?
C28B C7B B3B B2B 110.9(6) . . . . ?
B8B C7B B3B B2B -140.9(5) . . . . ?
B12B C7B B3B B2B -104.6(5) . . . . ?
B11B C7B B3B B2B -36.9(5) . . . . ?
B8B B4B B3B C1B 134.3(5) . . . . ?
B9B B4B B3B C1B 97.2(5) . . . . ?
B5B B4B B3B C1B 34.0(4) . . . . ?
C1B B4B B3B C7B -95.3(5) . . . . ?
B8B B4B B3B C7B 39.1(4) . . . . ?
B9B B4B B3B C7B 2.0(6) . . . . ?
B5B B4B B3B C7B -61.3(5) . . . . ?
C1B B4B B3B B8B -134.3(5) . . . . ?
B9B B4B B3B B8B -37.1(4) . . . . ?
B5B B4B B3B B8B -100.3(5) . . . . ?
C1B B4B B3B B2B -33.7(4) . . . . ?
B8B B4B B3B B2B 100.7(5) . . . . ?
B9B B4B B3B B2B 63.6(5) . . . . ?
B5B B4B B3B B2B 0.3(6) . . . . ?
C7B B2B B3B C1B -132.3(5) . . . . ?
B11B B2B B3B C1B -96.8(5) . . . . ?
B6B B2B B3B C1B -33.3(4) . . . . ?
C1B B2B B3B C7B 132.3(5) . . . . ?
B11B B2B B3B C7B 35.5(4) . . . . ?
B6B B2B B3B C7B 99.0(5) . . . . ?
C7B B2B B3B B8B -34.9(4) . . . . ?
C1B B2B B3B B8B 97.4(5) . . . . ?
B11B B2B B3B B8B 0.6(6) . . . . ?
B6B B2B B3B B8B 64.0(6) . . . . ?
C7B B2B B3B B4B -98.5(5) . . . . ?
C1B B2B B3B B4B 33.8(4) . . . . ?
B11B B2B B3B B4B -63.0(5) . . . . ?
B6B B2B B3B B4B 0.5(6) . . . . ?
C28B C7B B8B B3B 109.1(6) . . . . ?
B2B C7B B8B B3B -37.9(5) . . . . ?
B12B C7B B8B B3B -141.5(5) . . . . ?
B11B C7B B8B B3B -104.6(5) . . . . ?
C28B C7B B8B B4B 148.2(6) . . . . ?
B3B C7B B8B B4B 39.0(4) . . . . ?
B2B C7B B8B B4B 1.2(7) . . . . ?
B12B C7B B8B B4B -102.4(5) . . . . ?
B11B C7B B8B B4B -65.5(6) . . . . ?
C28B C7B B8B B12B -109.4(6) . . . . ?
B3B C7B B8B B12B 141.5(5) . . . . ?
B2B C7B B8B B12B 103.6(5) . . . . ?
B11B C7B B8B B12B 36.9(5) . . . . ?
C28B C7B B8B B9B -149.0(6) . . . . ?
B3B C7B B8B B9B 101.8(5) . . . . ?
B2B C7B B8B B9B 64.0(6) . . . . ?
B12B C7B B8B B9B -39.6(4) . . . . ?
B11B C7B B8B B9B -2.7(6) . . . . ?
C1B B3B B8B C7B 96.0(5) . . . . ?
B4B B3B B8B C7B 135.5(5) . . . . ?
B2B B3B B8B C7B 34.4(4) . . . . ?
C1B B3B B8B B4B -39.5(4) . . . . ?
C7B B3B B8B B4B -135.5(5) . . . . ?
B2B B3B B8B B4B -101.1(5) . . . . ?
C1B B3B B8B B12B 61.6(5) . . . . ?
C7B B3B B8B B12B -34.4(4) . . . . ?
B4B B3B B8B B12B 101.1(5) . . . . ?
B2B B3B B8B B12B 0.0(6) . . . . ?
C1B B3B B8B B9B -2.4(6) . . . . ?
C7B B3B B8B B9B -98.4(5) . . . . ?
B4B B3B B8B B9B 37.2(4) . . . . ?
B2B B3B B8B B9B -63.9(6) . . . . ?
C1B B4B B8B C7B 0.8(6) . . . . ?
B3B B4B B8B C7B -38.3(4) . . . . ?
B9B B4B B8B C7B 100.3(5) . . . . ?
B5B B4B B8B C7B 62.5(6) . . . . ?
C1B B4B B8B B3B 39.1(4) . . . . ?
B9B B4B B8B B3B 138.6(5) . . . . ?
B5B B4B B8B B3B 100.7(5) . . . . ?
C1B B4B B8B B12B -61.7(6) . . . . ?
B3B B4B B8B B12B -100.8(5) . . . . ?
B9B B4B B8B B12B 37.9(5) . . . . ?
B5B B4B B8B B12B 0.0(6) . . . . ?
C1B B4B B8B B9B -99.5(5) . . . . ?
B3B B4B B8B B9B -138.6(5) . . . . ?
B5B B4B B8B B9B -37.9(5) . . . . ?
C1B B5B B9B B8B 0.9(6) . . . . ?
B10B B5B B9B B8B 100.3(5) . . . . ?
B6B B5B B9B B8B 62.7(6) . . . . ?
B4B B5B B9B B8B -37.9(4) . . . . ?
C1B B5B B9B B4B 38.8(4) . . . . ?
B10B B5B B9B B4B 138.2(5) . . . . ?
B6B B5B B9B B4B 100.5(5) . . . . ?
C1B B5B B9B B12B -61.9(6) . . . . ?
B10B B5B B9B B12B 37.4(5) . . . . ?
B6B B5B B9B B12B -0.2(6) . . . . ?
B4B B5B B9B B12B -100.7(5) . . . . ?
C1B B5B B9B B10B -99.4(5) . . . . ?
B6B B5B B9B B10B -37.7(4) . . . . ?
B4B B5B B9B B10B -138.2(5) . . . . ?
C7B B8B B9B B5B -60.7(6) . . . . ?
B3B B8B B9B B5B 0.9(6) . . . . ?
B4B B8B B9B B5B 38.0(4) . . . . ?
B12B B8B B9B B5B -99.9(5) . . . . ?
C7B B8B B9B B4B -98.7(5) . . . . ?
B3B B8B B9B B4B -37.2(4) . . . . ?
B12B B8B B9B B4B -137.9(5) . . . . ?
C7B B8B B9B B12B 39.2(4) . . . . ?
B3B B8B B9B B12B 100.8(5) . . . . ?
B4B B8B B9B B12B 137.9(5) . . . . ?
C7B B8B B9B B10B 1.9(6) . . . . ?
B3B B8B B9B B10B 63.5(6) . . . . ?
B4B B8B B9B B10B 100.6(5) . . . . ?
B12B B8B B9B B10B -37.3(4) . . . . ?
C1B B4B B9B B5B -39.1(4) . . . . ?
B3B B4B B9B B5B -100.4(5) . . . . ?
B8B B4B B9B B5B -137.4(5) . . . . ?
C1B B4B B9B B8B 98.3(5) . . . . ?
B3B B4B B9B B8B 37.0(4) . . . . ?
B5B B4B B9B B8B 137.4(5) . . . . ?
C1B B4B B9B B12B 60.9(5) . . . . ?
B3B B4B B9B B12B -0.4(6) . . . . ?
B8B B4B B9B B12B -37.4(4) . . . . ?
B5B B4B B9B B12B 100.0(5) . . . . ?
C1B B4B B9B B10B -2.0(5) . . . . ?
B3B B4B B9B B10B -63.4(5) . . . . ?
B8B B4B B9B B10B -100.3(5) . . . . ?
B5B B4B B9B B10B 37.0(4) . . . . ?
C1B B5B B10B B11B -2.3(6) . . . . ?
B6B B5B B10B B11B 37.1(4) . . . . ?
B9B B5B B10B B11B -101.3(5) . . . . ?
B4B B5B B10B B11B -63.8(6) . . . . ?
C1B B5B B10B B6B -39.5(4) . . . . ?
B9B B5B B10B B6B -138.5(5) . . . . ?
B4B B5B B10B B6B -100.9(5) . . . . ?
C1B B5B B10B B12B 61.5(6) . . . . ?
B6B B5B B10B B12B 100.9(5) . . . . ?
B9B B5B B10B B12B -37.5(5) . . . . ?
B4B B5B B10B B12B 0.0(6) . . . . ?
C1B B5B B10B B9B 99.0(5) . . . . ?
B6B B5B B10B B9B 138.5(5) . . . . ?
B4B B5B B10B B9B 37.5(4) . . . . ?
C1B B6B B10B B5B 39.7(4) . . . . ?
B11B B6B B10B B5B 138.1(5) . . . . ?
B2B B6B B10B B5B 101.3(5) . . . . ?
C1B B6B B10B B11B -98.4(5) . . . . ?
B5B B6B B10B B11B -138.1(5) . . . . ?
B2B B6B B10B B11B -36.7(4) . . . . ?
C1B B6B B10B B12B -60.4(5) . . . . ?
B11B B6B B10B B12B 37.9(4) . . . . ?
B5B B6B B10B B12B -100.1(5) . . . . ?
B2B B6B B10B B12B 1.2(6) . . . . ?
C1B B6B B10B B9B 2.7(6) . . . . ?
B11B B6B B10B B9B 101.1(5) . . . . ?
B5B B6B B10B B9B -36.9(4) . . . . ?
B2B B6B B10B B9B 64.4(5) . . . . ?
B8B B9B B10B B5B -100.4(5) . . . . ?
B4B B9B B10B B5B -37.4(4) . . . . ?
B12B B9B B10B B5B -137.7(5) . . . . ?
B5B B9B B10B B11B 99.9(5) . . . . ?
B8B B9B B10B B11B -0.5(6) . . . . ?
B4B B9B B10B B11B 62.5(6) . . . . ?
B12B B9B B10B B11B -37.8(5) . . . . ?
B5B B9B B10B B6B 37.0(4) . . . . ?
B8B B9B B10B B6B -63.5(5) . . . . ?
B4B B9B B10B B6B -0.4(6) . . . . ?
B12B B9B B10B B6B -100.8(5) . . . . ?
B5B B9B B10B B12B 137.7(5) . . . . ?
B8B B9B B10B B12B 37.3(5) . . . . ?
B4B B9B B10B B12B 100.3(5) . . . . ?
C28B C7B B11B B2B -109.3(6) . . . . ?
B3B C7B B11B B2B 37.8(5) . . . . ?
B8B C7B B11B B2B 105.4(5) . . . . ?
B12B C7B B11B B2B 142.0(5) . . . . ?
C28B C7B B11B B6B -149.3(6) . . . . ?
B3B C7B B11B B6B -2.2(6) . . . . ?
B2B C7B B11B B6B -40.1(4) . . . . ?
B8B C7B B11B B6B 65.3(6) . . . . ?
B12B C7B B11B B6B 102.0(5) . . . . ?
C28B C7B B11B B10B 147.8(6) . . . . ?
B3B C7B B11B B10B -65.1(6) . . . . ?
B2B C7B B11B B10B -103.0(5) . . . . ?
B8B C7B B11B B10B 2.4(6) . . . . ?
B12B C7B B11B B10B 39.1(4) . . . . ?
C28B C7B B11B B12B 108.7(6) . . . . ?
B3B C7B B11B B12B -104.2(5) . . . . ?
B2B C7B B11B B12B -142.0(5) . . . . ?
B8B C7B B11B B12B -36.7(5) . . . . ?
C1B B2B B11B C7B -95.3(5) . . . . ?
B6B B2B B11B C7B -134.6(5) . . . . ?
B3B B2B B11B C7B -34.6(4) . . . . ?
C7B B2B B11B B6B 134.6(5) . . . . ?
C1B B2B B11B B6B 39.3(4) . . . . ?
B3B B2B B11B B6B 100.0(5) . . . . ?
C7B B2B B11B B10B 97.1(5) . . . . ?
C1B B2B B11B B10B 1.8(6) . . . . ?
B6B B2B B11B B10B -37.5(4) . . . . ?
B3B B2B B11B B10B 62.5(5) . . . . ?
C7B B2B B11B B12B 33.6(4) . . . . ?
C1B B2B B11B B12B -61.7(5) . . . . ?
B6B B2B B11B B12B -101.0(5) . . . . ?
B3B B2B B11B B12B -1.0(6) . . . . ?
C1B B6B B11B C7B -0.1(6) . . . . ?
B5B B6B B11B C7B -62.1(6) . . . . ?
B2B B6B B11B C7B 39.1(4) . . . . ?
B10B B6B B11B C7B -99.4(5) . . . . ?
C1B B6B B11B B2B -39.3(4) . . . . ?
B5B B6B B11B B2B -101.2(5) . . . . ?
B10B B6B B11B B2B -138.5(5) . . . . ?
C1B B6B B11B B10B 99.2(5) . . . . ?
B5B B6B B11B B10B 37.3(4) . . . . ?
B2B B6B B11B B10B 138.5(5) . . . . ?
C1B B6B B11B B12B 61.6(6) . . . . ?
B5B B6B B11B B12B -0.4(6) . . . . ?
B2B B6B B11B B12B 100.8(5) . . . . ?
B10B B6B B11B B12B -37.7(4) . . . . ?
B5B B10B B11B C7B 62.0(5) . . . . ?
B6B B10B B11B C7B 99.2(5) . . . . ?
B12B B10B B11B C7B -38.6(4) . . . . ?
B9B B10B B11B C7B -1.1(6) . . . . ?
B5B B10B B11B B2B 0.4(6) . . . . ?
B6B B10B B11B B2B 37.6(4) . . . . ?
B12B B10B B11B B2B -100.2(5) . . . . ?
B9B B10B B11B B2B -62.7(6) . . . . ?
B5B B10B B11B B6B -37.2(4) . . . . ?
B12B B10B B11B B6B -137.8(5) . . . . ?
B9B B10B B11B B6B -100.3(5) . . . . ?
B5B B10B B11B B12B 100.6(5) . . . . ?
B6B B10B B11B B12B 137.8(5) . . . . ?
B9B B10B B11B B12B 37.5(5) . . . . ?
C28B C7B B12B B8B 107.9(6) . . . . ?
B3B C7B B12B B8B -36.4(4) . . . . ?
B2B C7B B12B B8B -105.5(5) . . . . ?
B11B C7B B12B B8B -141.0(5) . . . . ?
C28B C7B B12B B10B -149.9(5) . . . . ?
B3B C7B B12B B10B 65.7(6) . . . . ?
B2B C7B B12B B10B -3.3(7) . . . . ?
B8B C7B B12B B10B 102.1(5) . . . . ?
B11B C7B B12B B10B -38.9(4) . . . . ?
C28B C7B B12B B9B 147.1(5) . . . . ?
B3B C7B B12B B9B 2.7(6) . . . . ?
B2B C7B B12B B9B -66.3(6) . . . . ?
B8B C7B B12B B9B 39.2(4) . . . . ?
B11B C7B B12B B9B -101.8(5) . . . . ?
C28B C7B B12B B11B -111.1(6) . . . . ?
B3B C7B B12B B11B 104.6(5) . . . . ?
B2B C7B B12B B11B 35.5(5) . . . . ?
B8B C7B B12B B11B 141.0(5) . . . . ?
B3B B8B B12B C7B 34.0(4) . . . . ?
B4B B8B B12B C7B 97.5(5) . . . . ?
B9B B8B B12B C7B 135.3(5) . . . . ?
C7B B8B B12B B10B -97.5(5) . . . . ?
B3B B8B B12B B10B -63.6(6) . . . . ?
B4B B8B B12B B10B 0.0(7) . . . . ?
B9B B8B B12B B10B 37.8(5) . . . . ?
C7B B8B B12B B9B -135.3(5) . . . . ?
B3B B8B B12B B9B -101.3(5) . . . . ?
B4B B8B B12B B9B -37.7(5) . . . . ?
C7B B8B B12B B11B -34.6(4) . . . . ?
B3B B8B B12B B11B -0.6(6) . . . . ?
B4B B8B B12B B11B 63.0(6) . . . . ?
B9B B8B B12B B11B 100.7(5) . . . . ?
B5B B10B B12B C7B -61.8(6) . . . . ?
B11B B10B B12B C7B 38.7(5) . . . . ?
B6B B10B B12B C7B 1.2(6) . . . . ?
B9B B10B B12B C7B -99.3(5) . . . . ?
B5B B10B B12B B8B 0.0(6) . . . . ?
B11B B10B B12B B8B 100.5(5) . . . . ?
B6B B10B B12B B8B 63.0(6) . . . . ?
B9B B10B B12B B8B -37.5(5) . . . . ?
B5B B10B B12B B9B 37.5(5) . . . . ?
B11B B10B B12B B9B 138.0(5) . . . . ?
B6B B10B B12B B9B 100.5(5) . . . . ?
B5B B10B B12B B11B -100.5(5) . . . . ?
B6B B10B B12B B11B -37.5(4) . . . . ?
B9B B10B B12B B11B -138.0(5) . . . . ?
B5B B9B B12B C7B 62.0(6) . . . . ?
B8B B9B B12B C7B -38.7(4) . . . . ?
B4B B9B B12B C7B -1.4(6) . . . . ?
B10B B9B B12B C7B 99.3(5) . . . . ?
B5B B9B B12B B8B 100.7(5) . . . . ?
B4B B9B B12B B8B 37.4(4) . . . . ?
B10B B9B B12B B8B 138.0(5) . . . . ?
B5B B9B B12B B10B -37.3(5) . . . . ?
B8B B9B B12B B10B -138.0(5) . . . . ?
B4B B9B B12B B10B -100.6(5) . . . . ?
B5B B9B B12B B11B 0.0(6) . . . . ?
B8B B9B B12B B11B -100.7(5) . . . . ?
B4B B9B B12B B11B -63.3(6) . . . . ?
B10B B9B B12B B11B 37.3(5) . . . . ?
B2B B11B B12B C7B -33.5(4) . . . . ?
B6B B11B B12B C7B -97.5(5) . . . . ?
B10B B11B B12B C7B -135.4(5) . . . . ?
C7B B11B B12B B8B 34.5(4) . . . . ?
B2B B11B B12B B8B 1.0(6) . . . . ?
B6B B11B B12B B8B -63.0(6) . . . . ?
B10B B11B B12B B8B -100.9(5) . . . . ?
C7B B11B B12B B10B 135.4(5) . . . . ?
B2B B11B B12B B10B 101.9(5) . . . . ?
B6B B11B B12B B10B 37.9(5) . . . . ?
C7B B11B B12B B9B 97.8(5) . . . . ?
B2B B11B B12B B9B 64.3(6) . . . . ?
B6B B11B B12B B9B 0.2(6) . . . . ?
B10B B11B B12B B9B -37.7(5) . . . . ?

_refine_diff_density_max         0.584
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.109

