# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_cmpd_5
_database_code_depnum_ccdc_archive 'CCDC 2174249'
loop_
_audit_author_name
_audit_author_address
'Johannes Krebs'
;Julius Maximilians Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2022-05-23 deposited with the CCDC.	2022-11-16 downloaded from the CCDC.
;
_audit_creation_date             2021-11-03
_cell_oxdiff_angle_alpha         89.9778(7)
_cell_oxdiff_angle_beta          89.9921(6)
_cell_oxdiff_angle_gamma         90.0098(8)
_cell_oxdiff_length_a            10.14473(10)
_cell_oxdiff_length_b            15.54973(16)
_cell_oxdiff_length_c            37.9278(2)
_cell_oxdiff_measurement_reflns_used 69262
_cell_oxdiff_volume              5983.02(9)
_chemical_oxdiff_formula         'C216 H328 Li8 B48 O28 Br8'
_chemical_oxdiff_usercomment     BDBBCbrTHF
_diffrn_orient_matrix_UB_11      -0.0559858000
_diffrn_orient_matrix_UB_12      -0.0919279000
_diffrn_orient_matrix_UB_13      -0.0022880000
_diffrn_orient_matrix_UB_21      -0.1385811000
_diffrn_orient_matrix_UB_22      0.0369262000
_diffrn_orient_matrix_UB_23      -0.0068176000
_diffrn_orient_matrix_UB_31      0.0268613000
_diffrn_orient_matrix_UB_32      -0.0009979000
_diffrn_orient_matrix_UB_33      -0.0399771000
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_oxdiff_digest_frames     
;
0126996a5b75116816d226e5787187e32105184d032
;
_diffrn_oxdiff_digest_hkl        
;
01e1b906519006b8c769ac3919c4260132a0cb
;

loop_
_audit_author_email
johannes.krebs@uni-wuerzburg.de
todd.marder@uni-wuerzburg.de
_audit_creation_method           
;
FinalCif V90 by Daniel Kratzert, Freiburg 2021,
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C54 H82 B12 Br2 Li2 O7'
_chemical_formula_moiety         'C38 H50 B12 Br2 Li1 O3, C16 H32 O4 Li1'
_chemical_formula_weight         1146.60
_chemical_melting_point          ?
_chemical_absolute_configuration ?
_oxdiff_exptl_absorpt_empirical_details 
;

Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.258
_oxdiff_exptl_absorpt_empirical_full_min 0.759
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
_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, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.14540(10)
_cell_length_b                   15.55010(10)
_cell_length_c                   37.9243(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5983.02(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    173.01(10)
_cell_measurement_reflns_used    69257
_cell_measurement_theta_min      2.3110
_cell_measurement_theta_max      75.0790
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Tetrahydrofuran'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.273
_reflns_odcompleteness_completeness 99.62
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_exptl_crystal_F_000             2392
_exptl_crystal_size_max          0.243
_exptl_crystal_size_mid          0.132
_exptl_crystal_size_min          0.115
_exptl_absorpt_coefficient_mu    2.082
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.654
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;

CrysAlisPro 1.171.41.115a (Rigaku Oxford Diffraction, 2021)
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   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      173.01(10)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_radiation_probe          x-ray
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support ?
_diffrn_measurement_details      
;

List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     63.00  90.00   0.50    0.09    --   46.00  51.00-122.99   54
  2  ω    -92.00 -66.00   0.50    0.09    --  -46.00 -49.00-148.09   52
  3  ω   -103.00 -78.00   0.50    0.09    --  -54.00 -49.00 151.69   50
  4  ω   -100.00 -73.00   0.50    0.09    --  -54.00 -52.00  23.87   54
  5  ω     29.00  58.00   0.50    0.09    --   58.41 -95.00-180.00   58
  6  ω   -114.00 -79.00   0.50    0.09    --  -66.00 -44.00-114.40   70
  7  ω   -107.00 -80.00   0.50    0.09    --  -66.00 -48.00  -2.04   54
  8  ω   -110.00 -83.00   0.50    0.09    --  -70.00 -56.00 125.58   54
  9  ω     30.00  62.00   0.50    0.09    --   71.12 -95.00   0.00   64
 10  ω    -96.00 -28.00   0.50    0.09    --  -76.33 112.00 -90.00  136
 11  ω   -127.00-100.00   0.50    0.09    --  -79.50-119.00-168.46   54
 12  ω    -89.00 -35.00   0.50    0.09    --  -79.50  99.00  76.74  108
 13  ω   -126.00 -98.00   0.50    0.09    --  -79.50-112.00  43.31   56
 14  ω   -123.00 -95.00   0.50    0.09    --  -79.50 -64.00 157.77   56
 15  ω   -120.00 -94.00   0.50    0.09    --  -79.50 -64.00  76.36   52
 16  ω   -131.00 -93.00   0.50    0.09    --  -79.50 -34.00  -3.83   76
 17  ω   -128.00-103.00   0.50    0.09    --  -79.50-125.00 -43.60   50
 18  ω   -100.00 -70.00   0.50    0.09    --  -79.50 112.00 112.01   60
 19  ω   -123.00 -97.00   0.50    0.09    --  -79.50 -64.00 114.70   52
 20  ω    -73.00 -40.00   0.50    0.09    --  -79.50 104.00 176.97   66
 21  ω   -121.00 -95.00   0.50    0.09    --  -79.50-119.00 106.84   52
 22  ω   -128.00-101.00   0.50    0.09    --  -79.50-118.00-101.56   54
 23  ω     74.00 100.00   0.50    0.09    --   82.37-112.00 150.00   52
 24  ω     34.00  61.00   0.50    0.09    --   82.37-112.00  60.00   54
 25  ω     73.00  99.00   0.50    0.09    --   82.37-112.00 120.00   52
 26  ω     60.00  99.00   0.50    0.09    --   82.37-112.00-120.00   78
 27  ω     72.00  98.00   0.50    0.09    --   82.37-112.00  60.00   52
 28  ω     74.00 100.00   0.50    0.09    --   82.37-112.00   0.00   52
 29  ω     93.00 119.00   0.50    0.09    --   82.37  15.00  30.00   52
 30  ω     74.00 100.00   0.50    0.09    --   82.37-112.00  30.00   52
 31  ω     75.00 100.00   0.50    0.09    --   82.37-112.00 -90.00   50
 32  ω     77.00 116.00   0.50    0.09    --   82.37  15.00-180.00   78
 33  ω     58.00 100.00   0.50    0.09    --   82.37-112.00  90.00   84
 34  ω     74.00 100.00   0.50    0.09    --   82.37-112.00 -60.00   52
 35  ω     57.00 100.00   0.50    0.09    --   82.37-112.00 -30.00   86
 36  ω     48.00  77.00   0.50    0.09    --   85.25 -86.00  94.07   58
 37  ω     38.00  91.00   0.50    0.09    --   85.25-126.00 -65.71  106
 38  ω     69.00  96.00   0.50    0.09    --   85.25 -99.00-168.87   54
 39  ω    103.00 129.00   0.50    0.09    --   85.25  59.00-126.03   52
 40  ω     98.00 131.00   0.50    0.09    --   85.25  43.00 -66.03   66
 41  ω     37.00  99.00   0.50    0.09    --   85.25-123.00  90.26  124
 42  ω     56.00  97.00   0.50    0.09    --   85.25-125.00 -29.52   82
 43  ω     66.00 108.00   0.50    0.09    --   85.25-137.00-169.19   84
 44  ω     47.00  83.00   0.50    0.09    --   85.25 -86.00-136.07   72
 45  ω     97.00 126.00   0.50    0.09    --   85.25 125.00-158.84   58
 46  ω    108.00 134.00   0.50    0.09    --   85.25  19.00-112.92   52
 47  ω     73.00 103.00   0.50    0.09    --   85.25  19.00-112.92   60
 48  ω     83.00 109.00   0.50    0.09    --   85.25-137.00  95.92   52
 49  ω     48.00  98.00   0.50    0.09    --   85.25-114.00-166.07  100
 50  ω     99.00 124.00   0.50    0.09    --   85.25  63.00-160.17   50
 51  ω     73.00  99.00   0.50    0.09    --   85.25-106.00  24.04   52
 52  ω     38.00  68.00   0.50    0.09    --   85.25-118.00  37.90   60
 53  ω     45.00  70.00   0.50    0.09    --   85.25 -76.00  93.35   50
 54  ω     50.00  96.00   0.50    0.09    --   85.25-117.00 109.56   92
 55  ω     51.00  77.00   0.50    0.09    --   85.25-122.00  26.49   52
 56  ω     99.00 124.00   0.50    0.09    --   85.25  47.00-126.13   50
 57  ω    105.00 131.00   0.50    0.09    --   85.25 118.00  50.12   52
 58  ω    105.00 130.00   0.50    0.09    --   85.25  56.00 -26.61   50
 59  ω     46.00  71.00   0.50    0.09    --   85.25 -80.00 -72.14   50
 60  ω     93.00 134.00   0.50    0.09    --   85.25  21.00 106.91   82
 61  ω     94.00 132.00   0.50    0.09    --   85.25  28.00 177.12   76
 62  ω     46.00  72.00   0.50    0.09    --   85.25 -73.00  12.85   52
 63  ω     98.00 132.00   0.50    0.09    --   85.25  44.00 -35.42   68
 64  ω     37.00  87.00   0.50    0.09    --   85.25-121.00  50.15  100
 65  ω     39.00  69.00   0.50    0.09    --   85.25-133.00 175.90   60
 66  ω     41.00  96.00   0.50    0.09    --   85.25-100.00 143.21  110
 67  ω     51.00  77.00   0.50    0.09    --   85.25 -95.00 146.04   52
 68  ω     48.00  73.00   0.50    0.09    --   85.25 -85.00 111.02   50
 69  ω     97.00 130.00   0.50    0.09    --   85.25 126.00-117.36   66
 70  ω     37.00  92.00   0.50    0.09    --   85.25-127.00-127.11  110
 71  ω    102.00 131.00   0.50    0.09    --   85.25  44.00  99.91   58
 72  ω     54.00  94.00   0.50    0.09    --   85.25-122.00 -55.62   80
 73  ω     68.00  94.00   0.50    0.09    --   85.25 -97.00 -16.96   52
 74  ω     59.00  85.00   0.50    0.09    --   85.25 -92.00  55.45   52
 75  ω     46.00  76.00   0.50    0.09    --   85.25 -80.00 -26.72   60
 76  ω     39.00 106.00   0.50    0.09    --   85.25-136.00   8.65  134
 77  ω     38.00  71.00   0.50    0.09    --   85.25-133.00  90.98   66
 78  ω     74.00  99.00   0.50    0.09    --   85.25-108.00-154.36   50
 79  ω     47.00  73.00   0.50    0.09    --   85.25-108.00-154.36   52
;
_diffrn_reflns_number            131709
_diffrn_reflns_av_unetI/netI     0.0181
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_sigmaI/netI    0.0442
_diffrn_reflns_theta_min         2.3300
_diffrn_reflns_theta_max         75.5134
_diffrn_reflns_theta_full        74.3338
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_limit_l_max       37
_diffrn_measured_fraction_theta_max 0.9911
_diffrn_measured_fraction_theta_full 0.9962
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             12305
_reflns_number_gt                10745
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.797
_reflns_Friedel_fraction_max     0.988
_reflns_Friedel_fraction_full    1.000
_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 1.171.41.115a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT (G. Sheldrick)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXT (G. Sheldrick)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          
;  
Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.
Due to a disorder of the alkyl chain, atoms C3a, C4a, C5a and Br6a and their
counterparts (b) have been restrained to similar esd using the SIMU command.
All atoms of the disordered coordinating THF molecule (RESI 9 and 10) have aslo
been restrained to similar esd using the SIMU command.
Multiple THF molecules coordinating the Li counterion have been observed to be
disordered and thus, their respective atoms have been restrained to similar esds
again using the SIMU command.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0902P)²+2.3899P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         12305
_refine_ls_number_parameters     919
_refine_ls_number_restraints     624
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0519
_refine_ls_wR_factor_ref         0.1512
_refine_ls_wR_factor_gt          0.1446
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.649
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_Flack   -0.038(3)
_refine_ls_abs_structure_details 
;
 Flack x determined using 4162 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;

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'
Li Li 0.0008 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_
_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_1 C 0.6621(4) 0.4381(2) 0.63616(9) 0.0367(7) Uani 1 1 d . . . . .
C2_1 C 0.7385(4) 0.5428(2) 0.63896(9) 0.0378(8) Uani 1 1 d . . . . .
B3_1 B 0.8286(5) 0.4496(3) 0.63631(11) 0.0407(9) Uani 1 1 d . . . . .
H3_1 H 0.891(4) 0.436(2) 0.6117(10) 0.026(9) Uiso 1 1 d . . . . .
B4_1 B 0.5953(5) 0.5198(3) 0.66119(11) 0.0396(9) Uani 1 1 d . . . . .
H4_1 H 0.5000 0.5510 0.6536 0.048 Uiso 1 1 calc R U . . .
B5_1 B 0.7517(5) 0.3681(3) 0.66168(11) 0.0423(9) Uani 1 1 d . . . . .
H5_1 H 0.7619 0.2982 0.6552 0.051 Uiso 1 1 calc R U . . .
B6_1 B 0.8739(5) 0.5337(3) 0.66564(12) 0.0440(10) Uani 1 1 d . . . . .
H6_1 H 0.9653 0.5730 0.6618 0.053 Uiso 1 1 calc R U . . .
B7_1 B 0.7239(5) 0.5780(3) 0.68133(11) 0.0418(9) Uani 1 1 d . . . . .
H7_1 H 0.7130 0.6477 0.6881 0.050 Uiso 1 1 calc R U . . .
B8_1 B 0.6031(5) 0.4119(3) 0.67735(11) 0.0415(9) Uani 1 1 d . . . . .
H8_1 H 0.5127 0.3718 0.6814 0.050 Uiso 1 1 calc R U . . .
B9_1 B 0.8837(5) 0.4260(3) 0.68040(12) 0.0458(10) Uani 1 1 d . . . . .
H9_1 H 0.9807 0.3945 0.6860 0.055 Uiso 1 1 calc R U . . .
B10_1 B 0.6415(5) 0.4977(3) 0.70585(11) 0.0442(10) Uani 1 1 d . . . . .
H10_1 H 0.5761 0.5140 0.7287 0.053 Uiso 1 1 calc R U . . .
B11_1 B 0.8160(5) 0.5070(3) 0.70830(11) 0.0451(10) Uani 1 1 d . . . . .
H11_1 H 0.8674 0.5297 0.7327 0.054 Uiso 1 1 calc R U . . .
B12_1 B 0.7419(5) 0.4044(3) 0.70588(11) 0.0454(10) Uani 1 1 d . . . . .
H12_1 H 0.7448 0.3591 0.7288 0.054 Uiso 1 1 calc R U . . .
C1_2 C 0.3223(4) 0.4440(3) 0.61770(11) 0.0487(9) Uani 1 1 d . . . . .
H1_2 H 0.3414 0.5038 0.6181 0.058 Uiso 1 1 calc R U . . .
C2_2 C 0.1952(5) 0.4159(4) 0.62516(13) 0.0597(11) Uani 1 1 d . . . . .
H2_2 H 0.1290 0.4567 0.6310 0.072 Uiso 1 1 calc R U . . .
C3_2 C 0.1640(5) 0.3303(4) 0.62414(15) 0.0677(14) Uani 1 1 d . . . . .
H3_2 H 0.0770 0.3117 0.6295 0.081 Uiso 1 1 calc R U . . .
C4_2 C 0.2603(5) 0.2707(3) 0.61529(13) 0.0598(12) Uani 1 1 d . . . . .
H4_2 H 0.2392 0.2112 0.6143 0.072 Uiso 1 1 calc R U . . .
C5_2 C 0.5016(6) 0.1576(3) 0.59018(12) 0.0581(12) Uani 1 1 d . . . . .
H5_2 H 0.4238 0.1244 0.5933 0.070 Uiso 1 1 calc R U . . .
C6_2 C 0.6149(6) 0.1193(3) 0.57858(12) 0.0621(13) Uani 1 1 d . . . . .
H6_2 H 0.6155 0.0595 0.5735 0.075 Uiso 1 1 calc R U . . .
C7_2 C 0.7289(6) 0.1672(3) 0.57412(11) 0.0628(13) Uani 1 1 d . . . . .
H7_2 H 0.8071 0.1402 0.5659 0.075 Uiso 1 1 calc R U . . .
C8_2 C 0.7289(5) 0.2557(3) 0.58171(10) 0.0516(10) Uani 1 1 d . . . . .
H8_2 H 0.8071 0.2883 0.5785 0.062 Uiso 1 1 calc R U . . .
B9_2 B 0.5803(5) 0.3975(3) 0.60142(11) 0.0399(9) Uani 1 1 d . . . . .
C10_2 C 0.4220(4) 0.3859(3) 0.60961(10) 0.0440(9) Uani 1 1 d . . . . .
C11_2 C 0.3878(5) 0.2982(3) 0.60787(11) 0.0472(9) Uani 1 1 d . . . . .
C12_2 C 0.5006(5) 0.2456(3) 0.59748(10) 0.0493(10) Uani 1 1 d . . . . .
C13_2 C 0.6161(5) 0.2955(3) 0.59384(10) 0.0455(9) Uani 1 1 d . . . . .
C1_3 C 0.9493(5) 0.7269(3) 0.62776(12) 0.0553(11) Uani 1 1 d . . . . .
H1_3 H 1.0129 0.6823 0.6259 0.066 Uiso 1 1 calc R U . . .
C2_3 C 0.9898(6) 0.8098(3) 0.63595(14) 0.0648(13) Uani 1 1 d . . . . .
H01E_3 H 1.0806 0.8209 0.6401 0.078 Uiso 1 1 calc R U . . .
C3_3 C 0.9009(6) 0.8759(3) 0.63816(13) 0.0653(14) Uani 1 1 d . . . . .
H3_3 H 0.9303 0.9324 0.6437 0.078 Uiso 1 1 calc R U . . .
C4_3 C 0.7667(6) 0.8604(3) 0.63230(12) 0.0604(12) Uani 1 1 d . . . . .
H4_3 H 0.7043 0.9057 0.6342 0.072 Uiso 1 1 calc R U . . .
C5_3 C 0.4820(6) 0.8007(3) 0.60941(13) 0.0637(13) Uani 1 1 d . . . . .
H5_3 H 0.4835 0.8588 0.6172 0.076 Uiso 1 1 calc R U . . .
C6_3 C 0.3679(7) 0.7656(4) 0.59544(15) 0.0716(15) Uani 1 1 d . . . . .
H6_3 H 0.2905 0.7998 0.5938 0.086 Uiso 1 1 calc R U . . .
C7_3 C 0.3650(6) 0.6811(4) 0.58373(13) 0.0633(13) Uani 1 1 d . . . . .
H7_3 H 0.2867 0.6574 0.5740 0.076 Uiso 1 1 calc R U . . .
C8_3 C 0.4795(5) 0.6313(3) 0.58655(11) 0.0506(10) Uani 1 1 d . . . . .
H8_3 H 0.4779 0.5735 0.5784 0.061 Uiso 1 1 calc R U . . .
B9_3 B 0.7413(5) 0.6215(3) 0.60781(11) 0.0425(9) Uani 1 1 d . . . . .
C10_3 C 0.8164(5) 0.7082(3) 0.62224(9) 0.0448(9) Uani 1 1 d . . . . .
C11_3 C 0.7259(5) 0.7772(3) 0.62364(10) 0.0494(10) Uani 1 1 d . . . . .
C12_3 C 0.5948(5) 0.7497(3) 0.61194(11) 0.0510(10) Uani 1 1 d . . . . .
C13_3 C 0.5957(5) 0.6638(3) 0.60087(10) 0.0441(9) Uani 1 1 d . . . . .
O1_4 O 0.8126(3) 0.58714(17) 0.57631(7) 0.0453(6) Uani 1 1 d . . . . .
C2_4 C 0.8303(6) 0.6469(3) 0.54809(11) 0.0651(14) Uani 1 1 d . . . . .
H00F_4 H 0.7887 0.7027 0.5540 0.078 Uiso 1 1 calc R U . A 1
H00G_4 H 0.7896 0.6245 0.5262 0.078 Uiso 1 1 calc R U . A 1
C3A_4 C 0.9932(13) 0.6592(8) 0.5427(3) 0.072(2) Uani 0.598(8) 1 d . U P B 1
H3AA_4 H 1.0432 0.6045 0.5433 0.086 Uiso 0.598(8) 1 calc R U P B 1
H3AB_4 H 1.0329 0.7024 0.5586 0.086 Uiso 0.598(8) 1 calc R U P B 1
C4A_4 C 0.9622(11) 0.6982(6) 0.4993(2) 0.0650(17) Uani 0.598(8) 1 d . U P B 1
H4AA_4 H 0.9202 0.6538 0.4844 0.078 Uiso 0.598(8) 1 calc R U P B 1
H4AB_4 H 0.9063 0.7504 0.4997 0.078 Uiso 0.598(8) 1 calc R U P B 1
C5A_4 C 1.0997(13) 0.7181(7) 0.4872(3) 0.075(2) Uani 0.598(8) 1 d . U P B 1
H5AA_4 H 1.1458 0.7518 0.5056 0.090 Uiso 0.598(8) 1 calc R U P B 1
H5AB_4 H 1.0960 0.7534 0.4655 0.090 Uiso 0.598(8) 1 calc R U P B 1
Br6A_4 Br 1.2007(4) 0.6098(3) 0.47751(12) 0.1147(14) Uani 0.598(8) 1 d . U P B
1
C3B_4 C 0.9437(18) 0.6428(10) 0.5306(4) 0.064(2) Uani 0.402(8) 1 d . U P B 2
H3BA_4 H 0.9245 0.6069 0.5096 0.077 Uiso 0.402(8) 1 calc R U P B 2
H3BB_4 H 1.0024 0.6077 0.5457 0.077 Uiso 0.402(8) 1 calc R U P B 2
C4B_4 C 1.0398(18) 0.7229(10) 0.5154(4) 0.071(2) Uani 0.402(8) 1 d . U P B 2
H4BA_4 H 0.9995 0.7806 0.5177 0.085 Uiso 0.402(8) 1 calc R U P B 2
H4BB_4 H 1.1302 0.7224 0.5252 0.085 Uiso 0.402(8) 1 calc R U P B 2
C5B_4 C 1.031(2) 0.6872(10) 0.4798(4) 0.073(2) Uani 0.402(8) 1 d . U P B 2
H5BA_4 H 1.0372 0.7345 0.4625 0.087 Uiso 0.402(8) 1 calc R U P B 2
H5BB_4 H 0.9439 0.6593 0.4768 0.087 Uiso 0.402(8) 1 calc R U P B 2
Br6B_4 Br 1.1672(7) 0.6046(3) 0.47048(13) 0.1034(16) Uani 0.402(8) 1 d . U P B
2
O1_5 O 0.6139(3) 0.45033(17) 0.56946(6) 0.0415(6) Uani 1 1 d . . . . .
C2_5 C 0.5370(5) 0.4332(3) 0.53932(10) 0.0516(10) Uani 1 1 d . . . . .
H00B_5 H 0.4426 0.4408 0.5451 0.062 Uiso 1 1 calc R U . . .
H00C_5 H 0.5505 0.3728 0.5319 0.062 Uiso 1 1 calc R U . . .
C3_5 C 0.5743(5) 0.4933(3) 0.50916(11) 0.0530(10) Uani 1 1 d . . . . .
H01A_5 H 0.6697 0.4877 0.5041 0.064 Uiso 1 1 calc R U . . .
H01B_5 H 0.5567 0.5536 0.5161 0.064 Uiso 1 1 calc R U . . .
C4_5 C 0.4949(6) 0.4711(4) 0.47622(13) 0.0684(14) Uani 1 1 d . . . . .
H01F_5 H 0.5159 0.4115 0.4690 0.082 Uiso 1 1 calc R U . . .
H01G_5 H 0.3998 0.4734 0.4820 0.082 Uiso 1 1 calc R U . . .
C5_5 C 0.5225(7) 0.5315(5) 0.44551(14) 0.0764(16) Uani 1 1 d . . . . .
H01P_5 H 0.5157 0.5918 0.4537 0.092 Uiso 1 1 calc R U . . .
H01Q_5 H 0.4552 0.5226 0.4270 0.092 Uiso 1 1 calc R U . . .
Br6A_5 Br 0.69475(8) 0.51262(5) 0.42582(2) 0.0895(3) Uani 1 1 d . . . . .
Li1_6 Li 0.7942(8) 0.4744(5) 0.56367(17) 0.0481(15) Uani 1 1 d . . . . .
Li2_6 Li 0.2008(9) 0.4824(6) 0.2776(2) 0.063(2) Uani 1 1 d . . . . .
O1_14 O 0.3248(4) 0.4248(3) 0.30795(10) 0.0784(11) Uani 1 1 d . U . . .
C1_14 C 0.3108(6) 0.3970(3) 0.34325(12) 0.0594(11) Uani 1 1 d . U . . .
H1A_14 H 0.2434 0.3511 0.3450 0.071 Uiso 1 1 calc R U . . .
H1AB_14 H 0.2844 0.4454 0.3586 0.071 Uiso 1 1 calc R U . . .
C2_14 C 0.4453(6) 0.3631(4) 0.35378(15) 0.0697(14) Uani 1 1 d . U . . .
H2A_14 H 0.5005 0.4091 0.3642 0.084 Uiso 1 1 calc R U . . .
H2AB_14 H 0.4376 0.3151 0.3708 0.084 Uiso 1 1 calc R U . . .
C3_14 C 0.5004(7) 0.3328(5) 0.31921(17) 0.0837(17) Uani 1 1 d . U . . .
H3A_14 H 0.5978 0.3367 0.3191 0.100 Uiso 1 1 calc R U . . .
H3AB_14 H 0.4742 0.2726 0.3144 0.100 Uiso 1 1 calc R U . . .
C4_14 C 0.4450(9) 0.3891(7) 0.2943(2) 0.111(2) Uani 1 1 d . U . . .
H4A_14 H 0.4266 0.3575 0.2721 0.133 Uiso 1 1 calc R U . . .
H4AB_14 H 0.5081 0.4359 0.2889 0.133 Uiso 1 1 calc R U . . .
O1_12 O 0.2540(12) 0.5974(8) 0.2684(3) 0.059(2) Uani 0.504(9) 1 d . U P C 1
C1_12 C 0.1802(13) 0.6720(8) 0.2588(3) 0.072(2) Uani 0.504(9) 1 d . U P C 1
H1A_12 H 0.1385 0.6988 0.2797 0.086 Uiso 0.504(9) 1 calc R U P C 1
H1AB_12 H 0.1112 0.6579 0.2413 0.086 Uiso 0.504(9) 1 calc R U P C 1
C2_12 C 0.2875(18) 0.7321(12) 0.2426(4) 0.080(3) Uani 0.504(9) 1 d . U P C 1
H2A_12 H 0.2960 0.7222 0.2169 0.095 Uiso 0.504(9) 1 calc R U P C 1
H2AB_12 H 0.2652 0.7933 0.2466 0.095 Uiso 0.504(9) 1 calc R U P C 1
C3_12 C 0.4062(17) 0.7098(12) 0.2603(4) 0.079(3) Uani 0.504(9) 1 d . U P C 1
H3A_12 H 0.4148 0.7423 0.2827 0.094 Uiso 0.504(9) 1 calc R U P C 1
H3AB_12 H 0.4839 0.7220 0.2453 0.094 Uiso 0.504(9) 1 calc R U P C 1
C4_12 C 0.394(3) 0.6116(13) 0.2677(9) 0.067(3) Uani 0.504(9) 1 d . U P C 1
H4A_12 H 0.4360 0.5776 0.2488 0.081 Uiso 0.504(9) 1 calc R U P C 1
H4AB_12 H 0.4344 0.5963 0.2906 0.081 Uiso 0.504(9) 1 calc R U P C 1
O1_13 O 0.2794(13) 0.5854(9) 0.2573(3) 0.061(2) Uani 0.496(9) 1 d . U P C 2
C1_13 C 0.401(3) 0.6314(13) 0.2675(9) 0.066(3) Uani 0.496(9) 1 d . U P C 2
H1A_13 H 0.4340 0.6097 0.2904 0.079 Uiso 0.496(9) 1 calc R U P C 2
H1AB_13 H 0.4703 0.6226 0.2495 0.079 Uiso 0.496(9) 1 calc R U P C 2
C2_13 C 0.3687(18) 0.7202(12) 0.2702(5) 0.080(3) Uani 0.496(9) 1 d . U P C 2
H2A_13 H 0.4386 0.7562 0.2595 0.096 Uiso 0.496(9) 1 calc R U P C 2
H2AB_13 H 0.3572 0.7372 0.2951 0.096 Uiso 0.496(9) 1 calc R U P C 2
C3_13 C 0.2377(16) 0.7294(12) 0.2496(5) 0.077(3) Uani 0.496(9) 1 d . U P C 2
H3A_13 H 0.1639 0.7434 0.2657 0.093 Uiso 0.496(9) 1 calc R U P C 2
H3AB_13 H 0.2445 0.7748 0.2314 0.093 Uiso 0.496(9) 1 calc R U P C 2
C4_13 C 0.2193(13) 0.6439(8) 0.2333(3) 0.071(2) Uani 0.496(9) 1 d . U P C 2
H4A_13 H 0.1245 0.6307 0.2304 0.085 Uiso 0.496(9) 1 calc R U P C 2
H4AB_13 H 0.2626 0.6412 0.2100 0.085 Uiso 0.496(9) 1 calc R U P C 2
O1_16 O 0.040(5) 0.497(2) 0.3029(13) 0.069(3) Uani 0.504(9) 1 d . U P C 1
C1_16 C -0.036(3) 0.573(2) 0.2999(7) 0.068(3) Uani 0.504(9) 1 d . U P C 1
H1A_16 H -0.0392 0.5926 0.2751 0.082 Uiso 0.504(9) 1 calc R U P C 1
H1AB_16 H 0.0014 0.6192 0.3147 0.082 Uiso 0.504(9) 1 calc R U P C 1
C2_16 C -0.175(2) 0.5469(13) 0.3131(4) 0.075(3) Uani 0.504(9) 1 d . U P C 1
H2A_16 H -0.2346 0.5335 0.2930 0.090 Uiso 0.504(9) 1 calc R U P C 1
H2AB_16 H -0.2154 0.5933 0.3274 0.090 Uiso 0.504(9) 1 calc R U P C 1
C3_16 C -0.1488(15) 0.4650(11) 0.3360(4) 0.083(3) Uani 0.504(9) 1 d . U P C 1
H3A_16 H -0.1366 0.4809 0.3610 0.100 Uiso 0.504(9) 1 calc R U P C 1
H3AB_16 H -0.2234 0.4242 0.3342 0.100 Uiso 0.504(9) 1 calc R U P C 1
C4_16 C -0.024(2) 0.4252(14) 0.3212(5) 0.083(3) Uani 0.504(9) 1 d . U P C 1
H4A_16 H 0.0327 0.4027 0.3404 0.099 Uiso 0.504(9) 1 calc R U P C 1
H4AB_16 H -0.0448 0.3778 0.3047 0.099 Uiso 0.504(9) 1 calc R U P C 1
O1_17 O 0.034(5) 0.485(2) 0.3019(13) 0.067(3) Uani 0.496(9) 1 d . U P C 2
C1_17 C -0.054(3) 0.562(2) 0.3047(8) 0.069(3) Uani 0.496(9) 1 d . U P C 2
H1A_17 H -0.0088 0.6088 0.3175 0.083 Uiso 0.496(9) 1 calc R U P C 2
H1AB_17 H -0.0786 0.5827 0.2810 0.083 Uiso 0.496(9) 1 calc R U P C 2
C2_17 C -0.172(2) 0.5329(14) 0.3243(5) 0.084(3) Uani 0.496(9) 1 d . U P C 2
H2A_17 H -0.1638 0.5441 0.3499 0.101 Uiso 0.496(9) 1 calc R U P C 2
H2AB_17 H -0.2534 0.5609 0.3154 0.101 Uiso 0.496(9) 1 calc R U P C 2
C3_17 C -0.1716(14) 0.4410(10) 0.3167(4) 0.078(3) Uani 0.496(9) 1 d . U P C 2
H3A_17 H -0.2082 0.4089 0.3370 0.094 Uiso 0.496(9) 1 calc R U P C 2
H3AB_17 H -0.2277 0.4293 0.2959 0.094 Uiso 0.496(9) 1 calc R U P C 2
C4_17 C -0.050(2) 0.4147(14) 0.3103(5) 0.079(3) Uani 0.496(9) 1 d . U P C 2
H4A_17 H -0.0506 0.3734 0.2905 0.095 Uiso 0.496(9) 1 calc R U P C 2
H4AB_17 H -0.0152 0.3846 0.3314 0.095 Uiso 0.496(9) 1 calc R U P C 2
O1_18 O 0.202(3) 0.4137(13) 0.2370(7) 0.061(3) Uani 0.67(2) 1 d . U P C 1
C1_18 C 0.251(3) 0.4287(11) 0.2017(7) 0.063(3) Uani 0.67(2) 1 d . U P C 1
H1A_18 H 0.3413 0.4533 0.2030 0.076 Uiso 0.67(2) 1 calc R U P C 1
H1AB_18 H 0.1939 0.4703 0.1893 0.076 Uiso 0.67(2) 1 calc R U P C 1
C2_18 C 0.254(2) 0.3457(10) 0.1822(5) 0.078(3) Uani 0.67(2) 1 d . U P C 1
H2A_18 H 0.2415 0.3549 0.1566 0.094 Uiso 0.67(2) 1 calc R U P C 1
H2AB_18 H 0.3388 0.3152 0.1860 0.094 Uiso 0.67(2) 1 calc R U P C 1
C3_18 C 0.1457(17) 0.2983(8) 0.1972(3) 0.084(3) Uani 0.67(2) 1 d . U P C 1
H3A_18 H 0.1612 0.2356 0.1959 0.100 Uiso 0.67(2) 1 calc R U P C 1
H3AB_18 H 0.0619 0.3122 0.1851 0.100 Uiso 0.67(2) 1 calc R U P C 1
C4_18 C 0.1438(18) 0.3299(11) 0.2361(4) 0.080(3) Uani 0.67(2) 1 d . U P C 1
H4A_18 H 0.0520 0.3323 0.2449 0.095 Uiso 0.67(2) 1 calc R U P C 1
H4AB_18 H 0.1946 0.2899 0.2512 0.095 Uiso 0.67(2) 1 calc R U P C 1
O1_19 O 0.192(6) 0.402(3) 0.2349(17) 0.064(4) Uani 0.33(2) 1 d . U P C 2
C1_19 C 0.245(6) 0.446(3) 0.2034(15) 0.064(4) Uani 0.33(2) 1 d . U P C 2
H1A_19 H 0.3266 0.4782 0.2085 0.077 Uiso 0.33(2) 1 calc R U P C 2
H1AB_19 H 0.1790 0.4853 0.1925 0.077 Uiso 0.33(2) 1 calc R U P C 2
C2_19 C 0.269(4) 0.369(2) 0.1814(11) 0.074(4) Uani 0.33(2) 1 d . U P C 2
H2A_19 H 0.3649 0.3615 0.1776 0.089 Uiso 0.33(2) 1 calc R U P C 2
H2AB_19 H 0.2264 0.3756 0.1581 0.089 Uiso 0.33(2) 1 calc R U P C 2
C3_19 C 0.211(4) 0.2849(16) 0.2007(7) 0.081(3) Uani 0.33(2) 1 d . U P C 2
H3A_19 H 0.1650 0.2466 0.1839 0.098 Uiso 0.33(2) 1 calc R U P C 2
H3AB_19 H 0.2810 0.2522 0.2130 0.098 Uiso 0.33(2) 1 calc R U P C 2
C4_19 C 0.112(3) 0.327(2) 0.2277(8) 0.070(4) Uani 0.33(2) 1 d . U P C 2
H4A_19 H 0.0262 0.3419 0.2167 0.084 Uiso 0.33(2) 1 calc R U P C 2
H4AB_19 H 0.0975 0.2910 0.2489 0.084 Uiso 0.33(2) 1 calc R U P C 2
O1_9 O 0.919(5) 0.412(3) 0.5344(11) 0.059(5) Uani 0.43(3) 1 d . U P D 1
C1_9 C 0.902(2) 0.3580(19) 0.5054(7) 0.065(5) Uani 0.43(3) 1 d . U P D 1
H1A_9 H 0.9039 0.3913 0.4832 0.078 Uiso 0.43(3) 1 calc R U P D 1
H1AB_9 H 0.8169 0.3270 0.5070 0.078 Uiso 0.43(3) 1 calc R U P D 1
C2_9 C 1.016(3) 0.2959(14) 0.5070(6) 0.070(4) Uani 0.43(3) 1 d . U P D 1
H2A_9 H 0.9948 0.2464 0.5225 0.084 Uiso 0.43(3) 1 calc R U P D 1
H2AB_9 H 1.0381 0.2742 0.4832 0.084 Uiso 0.43(3) 1 calc R U P D 1
C3_9 C 1.126(2) 0.3473(15) 0.5218(4) 0.075(5) Uani 0.43(3) 1 d . U P D 1
H3A_9 H 1.1827 0.3117 0.5373 0.090 Uiso 0.43(3) 1 calc R U P D 1
H3AB_9 H 1.1807 0.3726 0.5029 0.090 Uiso 0.43(3) 1 calc R U P D 1
C4_9 C 1.057(3) 0.415(2) 0.5422(6) 0.073(5) Uani 0.43(3) 1 d . U P D 1
H4A_9 H 1.0715 0.4053 0.5677 0.088 Uiso 0.43(3) 1 calc R U P D 1
H4AB_9 H 1.0932 0.4718 0.5359 0.088 Uiso 0.43(3) 1 calc R U P D 1
O1_10 O 0.904(4) 0.415(2) 0.5324(8) 0.056(4) Uani 0.57(3) 1 d . U P D 2
C1_10 C 0.8540(19) 0.3569(13) 0.5043(5) 0.063(3) Uani 0.57(3) 1 d . U P D 2
H1A_10 H 0.8492 0.3873 0.4814 0.075 Uiso 0.57(3) 1 calc R U P D 2
H1AB_10 H 0.7652 0.3349 0.5103 0.075 Uiso 0.57(3) 1 calc R U P D 2
C2_10 C 0.9538(19) 0.2839(9) 0.5028(3) 0.065(3) Uani 0.57(3) 1 d . U P D 2
H2A_10 H 0.9143 0.2303 0.5121 0.077 Uiso 0.57(3) 1 calc R U P D 2
H2AB_10 H 0.9817 0.2737 0.4781 0.077 Uiso 0.57(3) 1 calc R U P D 2
C3_10 C 1.071(2) 0.3098(13) 0.5250(4) 0.081(4) Uani 0.57(3) 1 d . U P D 2
H3A_10 H 1.1548 0.3008 0.5122 0.097 Uiso 0.57(3) 1 calc R U P D 2
H3AB_10 H 1.0734 0.2773 0.5475 0.097 Uiso 0.57(3) 1 calc R U P D 2
C4_10 C 1.045(2) 0.4065(14) 0.5315(4) 0.072(4) Uani 0.57(3) 1 d . U P D 2
H4A_10 H 1.0838 0.4252 0.5541 0.086 Uiso 0.57(3) 1 calc R U P D 2
H4AB_10 H 1.0824 0.4417 0.5122 0.086 Uiso 0.57(3) 1 calc R U P D 2


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_1 B9_2 1.681(6) . ?
C1_1 B3_1 1.699(6) . ?
C1_1 B5_1 1.717(6) . ?
C1_1 B8_1 1.722(5) . ?
C1_1 B4_1 1.724(6) . ?
C1_1 C2_1 1.805(5) . ?
C2_1 B9_3 1.701(6) . ?
C2_1 B7_1 1.704(5) . ?
C2_1 B6_1 1.712(6) . ?
C2_1 B3_1 1.715(6) . ?
C2_1 B4_1 1.717(6) . ?
B3_1 B5_1 1.772(6) . ?
B3_1 B6_1 1.776(7) . ?
B3_1 B9_1 1.801(6) . ?
B3_1 Li1_6 2.804(8) . ?
B3_1 H3_1 1.15(4) . ?
B4_1 B7_1 1.761(7) . ?
B4_1 B8_1 1.787(6) . ?
B4_1 B10_1 1.791(6) . ?
B4_1 H4_1 1.1200 . ?
B5_1 B8_1 1.758(7) . ?
B5_1 B9_1 1.763(7) . ?
B5_1 B12_1 1.771(6) . ?
B5_1 H5_1 1.1200 . ?
B6_1 B9_1 1.769(7) . ?
B6_1 B11_1 1.770(6) . ?
B6_1 B7_1 1.773(7) . ?
B6_1 H6_1 1.1200 . ?
B7_1 B10_1 1.767(6) . ?
B7_1 B11_1 1.772(7) . ?
B7_1 H7_1 1.1200 . ?
B8_1 B10_1 1.760(6) . ?
B8_1 B12_1 1.779(7) . ?
B8_1 H8_1 1.1200 . ?
B9_1 B12_1 1.766(7) . ?
B9_1 B11_1 1.783(7) . ?
B9_1 H9_1 1.1200 . ?
B10_1 B12_1 1.773(7) . ?
B10_1 B11_1 1.779(7) . ?
B10_1 H10_1 1.1200 . ?
B11_1 B12_1 1.767(7) . ?
B11_1 H11_1 1.1200 . ?
B12_1 H12_1 1.1200 . ?
C1_2 C10_2 1.390(6) . ?
C1_2 C2_2 1.391(7) . ?
C1_2 H1_2 0.9500 . ?
C2_2 C3_2 1.369(8) . ?
C2_2 H2_2 0.9500 . ?
C3_2 C4_2 1.387(8) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C11_2 1.391(7) . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.367(8) . ?
C5_2 C12_2 1.396(6) . ?
C5_2 H5_2 0.9500 . ?
C6_2 C7_2 1.386(8) . ?
C6_2 H6_2 0.9500 . ?
C7_2 C8_2 1.406(6) . ?
C7_2 H7_2 0.9500 . ?
C8_2 C13_2 1.380(7) . ?
C8_2 H8_2 0.9500 . ?
B9_2 O1_5 1.503(5) . ?
B9_2 C10_2 1.646(6) . ?
B9_2 C13_2 1.652(6) . ?
C10_2 C11_2 1.409(6) . ?
C11_2 C12_2 1.461(7) . ?
C12_2 C13_2 1.413(7) . ?
C1_3 C2_3 1.389(7) . ?
C1_3 C10_3 1.395(7) . ?
C1_3 H1_3 0.9500 . ?
C2_3 C3_3 1.370(9) . ?
C2_3 H01E_3 0.9500 . ?
C3_3 C4_3 1.401(9) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C11_3 1.397(6) . ?
C4_3 H4_3 0.9500 . ?
C5_3 C6_3 1.386(9) . ?
C5_3 C12_3 1.396(7) . ?
C5_3 H5_3 0.9500 . ?
C6_3 C7_3 1.388(9) . ?
C6_3 H6_3 0.9500 . ?
C7_3 C8_3 1.400(7) . ?
C7_3 H7_3 0.9500 . ?
C8_3 C13_3 1.393(7) . ?
C8_3 H8_3 0.9500 . ?
B9_3 O1_4 1.495(5) . ?
B9_3 C13_3 1.638(7) . ?
B9_3 C10_3 1.643(6) . ?
C10_3 C11_3 1.413(6) . ?
C11_3 C12_3 1.467(7) . ?
C12_3 C13_3 1.400(6) . ?
O1_4 C2_4 1.428(5) . ?
O1_4 Li1_6 1.826(8) . ?
C2_4 C3B_4 1.331(17) . ?
C2_4 C3A_4 1.676(15) . ?
C2_4 Li1_6 2.770(9) . ?
C2_4 H00F_4 0.9900 . ?
C2_4 H00G_4 0.9900 . ?
C3A_4 C4A_4 1.780(15) . ?
C3A_4 H3AA_4 0.9900 . ?
C3A_4 H3AB_4 0.9900 . ?
C4A_4 C5A_4 1.500(15) . ?
C4A_4 H4AA_4 0.9900 . ?
C4A_4 H4AB_4 0.9900 . ?
C5A_4 Br6A_4 2.005(11) . ?
C5A_4 H5AA_4 0.9900 . ?
C5A_4 H5AB_4 0.9900 . ?
C3B_4 C4B_4 1.68(2) . ?
C3B_4 H3BA_4 0.9900 . ?
C3B_4 H3BB_4 0.9900 . ?
C4B_4 C5B_4 1.46(2) . ?
C4B_4 H4BA_4 0.9900 . ?
C4B_4 H4BB_4 0.9900 . ?
C5B_4 Br6B_4 1.919(18) . ?
C5B_4 H5BA_4 0.9900 . ?
C5B_4 H5BB_4 0.9900 . ?
O1_5 C2_5 1.409(5) . ?
O1_5 Li1_6 1.880(8) . ?
C2_5 C3_5 1.525(6) . ?
C2_5 H00B_5 0.9900 . ?
C2_5 H00C_5 0.9900 . ?
C3_5 C4_5 1.526(6) . ?
C3_5 H01A_5 0.9900 . ?
C3_5 H01B_5 0.9900 . ?
C4_5 C5_5 1.523(7) . ?
C4_5 H01F_5 0.9900 . ?
C4_5 H01G_5 0.9900 . ?
C5_5 Br6A_5 1.923(7) . ?
C5_5 H01P_5 0.9900 . ?
C5_5 H01Q_5 0.9900 . ?
Li1_6 O1_10 1.87(3) . ?
Li1_6 O1_9 1.95(4) . ?
Li1_6 H3_1 2.15(4) . ?
Li2_6 O1_18 1.87(3) . ?
Li2_6 O1_12 1.902(16) . ?
Li2_6 O1_16 1.91(5) . ?
Li2_6 O1_14 1.926(9) . ?
Li2_6 O1_17 1.93(5) . ?
Li2_6 O1_13 1.949(16) . ?
Li2_6 O1_19 2.05(6) . ?
O1_14 C1_14 1.414(6) . ?
O1_14 C4_14 1.437(8) . ?
C1_14 C2_14 1.516(8) . ?
C1_14 H1A_14 0.9900 . ?
C1_14 H1AB_14 0.9900 . ?
C2_14 C3_14 1.501(9) . ?
C2_14 H2A_14 0.9900 . ?
C2_14 H2AB_14 0.9900 . ?
C3_14 C4_14 1.406(10) . ?
C3_14 H3A_14 0.9900 . ?
C3_14 H3AB_14 0.9900 . ?
C4_14 H4A_14 0.9900 . ?
C4_14 H4AB_14 0.9900 . ?
O1_12 C1_12 1.428(17) . ?
O1_12 C4_12 1.43(3) . ?
C1_12 C2_12 1.561(19) . ?
C1_12 H1A_12 0.9900 . ?
C1_12 H1AB_12 0.9900 . ?
C2_12 C3_12 1.42(2) . ?
C2_12 H2A_12 0.9900 . ?
C2_12 H2AB_12 0.9900 . ?
C3_12 C4_12 1.56(3) . ?
C3_12 H3A_12 0.9900 . ?
C3_12 H3AB_12 0.9900 . ?
C4_12 H4A_12 0.9900 . ?
C4_12 H4AB_12 0.9900 . ?
O1_13 C4_13 1.423(16) . ?
O1_13 C1_13 1.48(3) . ?
C1_13 C2_13 1.42(3) . ?
C1_13 H1A_13 0.9900 . ?
C1_13 H1AB_13 0.9900 . ?
C2_13 C3_13 1.55(2) . ?
C2_13 H2A_13 0.9900 . ?
C2_13 H2AB_13 0.9900 . ?
C3_13 C4_13 1.48(2) . ?
C3_13 H3A_13 0.9900 . ?
C3_13 H3AB_13 0.9900 . ?
C4_13 H4A_13 0.9900 . ?
C4_13 H4AB_13 0.9900 . ?
O1_16 C1_16 1.41(5) . ?
O1_16 C4_16 1.46(5) . ?
C1_16 C2_16 1.55(3) . ?
C1_16 H1A_16 0.9900 . ?
C1_16 H1AB_16 0.9900 . ?
C2_16 C3_16 1.56(2) . ?
C2_16 H2A_16 0.9900 . ?
C2_16 H2AB_16 0.9900 . ?
C3_16 C4_16 1.52(2) . ?
C3_16 H3A_16 0.9900 . ?
C3_16 H3AB_16 0.9900 . ?
C4_16 H4A_16 0.9900 . ?
C4_16 H4AB_16 0.9900 . ?
O1_17 C4_17 1.43(4) . ?
O1_17 C1_17 1.49(5) . ?
C1_17 C2_17 1.49(3) . ?
C1_17 H1A_17 0.9900 . ?
C1_17 H1AB_17 0.9900 . ?
C2_17 C3_17 1.46(3) . ?
C2_17 H2A_17 0.9900 . ?
C2_17 H2AB_17 0.9900 . ?
C3_17 C4_17 1.32(2) . ?
C3_17 H3A_17 0.9900 . ?
C3_17 H3AB_17 0.9900 . ?
C4_17 H4A_17 0.9900 . ?
C4_17 H4AB_17 0.9900 . ?
O1_18 C4_18 1.43(2) . ?
O1_18 C1_18 1.45(4) . ?
C1_18 C2_18 1.489(19) . ?
C1_18 H1A_18 0.9900 . ?
C1_18 H1AB_18 0.9900 . ?
C2_18 C3_18 1.44(2) . ?
C2_18 H2A_18 0.9900 . ?
C2_18 H2AB_18 0.9900 . ?
C3_18 C4_18 1.55(2) . ?
C3_18 H3A_18 0.9900 . ?
C3_18 H3AB_18 0.9900 . ?
C4_18 H4A_18 0.9900 . ?
C4_18 H4AB_18 0.9900 . ?
O1_19 C4_19 1.44(5) . ?
O1_19 C1_19 1.48(9) . ?
C1_19 C2_19 1.49(5) . ?
C1_19 H1A_19 0.9900 . ?
C1_19 H1AB_19 0.9900 . ?
C2_19 C3_19 1.61(4) . ?
C2_19 H2A_19 0.9900 . ?
C2_19 H2AB_19 0.9900 . ?
C3_19 C4_19 1.58(4) . ?
C3_19 H3A_19 0.9900 . ?
C3_19 H3AB_19 0.9900 . ?
C4_19 H4A_19 0.9900 . ?
C4_19 H4AB_19 0.9900 . ?
O1_9 C1_9 1.40(5) . ?
O1_9 C4_9 1.43(5) . ?
C1_9 C2_9 1.51(3) . ?
C1_9 H1A_9 0.9900 . ?
C1_9 H1AB_9 0.9900 . ?
C2_9 C3_9 1.48(3) . ?
C2_9 H2A_9 0.9900 . ?
C2_9 H2AB_9 0.9900 . ?
C3_9 C4_9 1.48(3) . ?
C3_9 H3A_9 0.9900 . ?
C3_9 H3AB_9 0.9900 . ?
C4_9 H4A_9 0.9900 . ?
C4_9 H4AB_9 0.9900 . ?
O1_10 C4_10 1.43(4) . ?
O1_10 C1_10 1.49(4) . ?
C1_10 C2_10 1.522(19) . ?
C1_10 H1A_10 0.9900 . ?
C1_10 H1AB_10 0.9900 . ?
C2_10 C3_10 1.51(2) . ?
C2_10 H2A_10 0.9900 . ?
C2_10 H2AB_10 0.9900 . ?
C3_10 C4_10 1.55(3) . ?
C3_10 H3A_10 0.9900 . ?
C3_10 H3AB_10 0.9900 . ?
C4_10 H4A_10 0.9900 . ?
C4_10 H4AB_10 0.9900 . ?

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
B9_2 C1_1 B3_1 122.2(3) . . ?
B9_2 C1_1 B5_1 117.7(3) . . ?
B3_1 C1_1 B5_1 62.5(3) . . ?
B9_2 C1_1 B8_1 116.8(3) . . ?
B3_1 C1_1 B8_1 111.6(3) . . ?
B5_1 C1_1 B8_1 61.5(2) . . ?
B9_2 C1_1 B4_1 121.0(3) . . ?
B3_1 C1_1 B4_1 108.1(3) . . ?
B5_1 C1_1 B4_1 111.4(3) . . ?
B8_1 C1_1 B4_1 62.5(2) . . ?
B9_2 C1_1 C2_1 126.7(3) . . ?
B3_1 C1_1 C2_1 58.5(2) . . ?
B5_1 C1_1 C2_1 108.1(3) . . ?
B8_1 C1_1 C2_1 108.0(3) . . ?
B4_1 C1_1 C2_1 58.2(2) . . ?
B9_3 C2_1 B7_1 115.2(3) . . ?
B9_3 C2_1 B6_1 117.2(3) . . ?
B7_1 C2_1 B6_1 62.6(3) . . ?
B9_3 C2_1 B3_1 123.9(3) . . ?
B7_1 C2_1 B3_1 111.9(3) . . ?
B6_1 C2_1 B3_1 62.4(3) . . ?
B9_3 C2_1 B4_1 120.3(3) . . ?
B7_1 C2_1 B4_1 62.0(2) . . ?
B6_1 C2_1 B4_1 111.8(3) . . ?
B3_1 C2_1 B4_1 107.7(3) . . ?
B9_3 C2_1 C1_1 127.9(3) . . ?
B7_1 C2_1 C1_1 107.9(3) . . ?
B6_1 C2_1 C1_1 107.8(3) . . ?
B3_1 C2_1 C1_1 57.6(2) . . ?
B4_1 C2_1 C1_1 58.5(2) . . ?
C1_1 B3_1 C2_1 63.8(2) . . ?
C1_1 B3_1 B5_1 59.3(2) . . ?
C2_1 B3_1 B5_1 109.7(3) . . ?
C1_1 B3_1 B6_1 109.7(3) . . ?
C2_1 B3_1 B6_1 58.7(2) . . ?
B5_1 B3_1 B6_1 107.5(3) . . ?
C1_1 B3_1 B9_1 106.9(3) . . ?
C2_1 B3_1 B9_1 106.5(3) . . ?
B5_1 B3_1 B9_1 59.1(3) . . ?
B6_1 B3_1 B9_1 59.3(3) . . ?
C1_1 B3_1 Li1_6 83.5(3) . . ?
C2_1 B3_1 Li1_6 82.8(2) . . ?
B5_1 B3_1 Li1_6 125.2(3) . . ?
B6_1 B3_1 Li1_6 123.1(3) . . ?
B9_1 B3_1 Li1_6 168.2(3) . . ?
C1_1 B3_1 H3_1 122(2) . . ?
C2_1 B3_1 H3_1 119.8(19) . . ?
B5_1 B3_1 H3_1 123(2) . . ?
B6_1 B3_1 H3_1 120(2) . . ?
B9_1 B3_1 H3_1 123.2(19) . . ?
Li1_6 B3_1 H3_1 45.1(19) . . ?
C2_1 B4_1 C1_1 63.3(2) . . ?
C2_1 B4_1 B7_1 58.6(2) . . ?
C1_1 B4_1 B7_1 109.0(3) . . ?
C2_1 B4_1 B8_1 109.0(3) . . ?
C1_1 B4_1 B8_1 58.7(2) . . ?
B7_1 B4_1 B8_1 107.5(3) . . ?
C2_1 B4_1 B10_1 106.4(3) . . ?
C1_1 B4_1 B10_1 106.1(3) . . ?
B7_1 B4_1 B10_1 59.6(3) . . ?
B8_1 B4_1 B10_1 58.9(2) . . ?
C2_1 B4_1 H4_1 121.0 . . ?
C1_1 B4_1 H4_1 121.1 . . ?
B7_1 B4_1 H4_1 121.9 . . ?
B8_1 B4_1 H4_1 122.2 . . ?
B10_1 B4_1 H4_1 123.5 . . ?
C1_1 B5_1 B8_1 59.4(2) . . ?
C1_1 B5_1 B9_1 107.8(3) . . ?
B8_1 B5_1 B9_1 108.5(3) . . ?
C1_1 B5_1 B12_1 107.6(3) . . ?
B8_1 B5_1 B12_1 60.6(3) . . ?
B9_1 B5_1 B12_1 59.9(3) . . ?
C1_1 B5_1 B3_1 58.2(2) . . ?
B8_1 B5_1 B3_1 106.5(3) . . ?
B9_1 B5_1 B3_1 61.3(3) . . ?
B12_1 B5_1 B3_1 108.1(3) . . ?
C1_1 B5_1 H5_1 122.7 . . ?
B8_1 B5_1 H5_1 122.0 . . ?
B9_1 B5_1 H5_1 120.9 . . ?
B12_1 B5_1 H5_1 121.5 . . ?
B3_1 B5_1 H5_1 122.3 . . ?
C2_1 B6_1 B9_1 108.1(3) . . ?
C2_1 B6_1 B11_1 107.1(3) . . ?
B9_1 B6_1 B11_1 60.5(3) . . ?
C2_1 B6_1 B7_1 58.5(2) . . ?
B9_1 B6_1 B7_1 108.1(3) . . ?
B11_1 B6_1 B7_1 60.0(3) . . ?
C2_1 B6_1 B3_1 58.9(2) . . ?
B9_1 B6_1 B3_1 61.1(3) . . ?
B11_1 B6_1 B3_1 108.3(3) . . ?
B7_1 B6_1 B3_1 105.9(3) . . ?
C2_1 B6_1 H6_1 122.8 . . ?
B9_1 B6_1 H6_1 120.8 . . ?
B11_1 B6_1 H6_1 121.5 . . ?
B7_1 B6_1 H6_1 122.9 . . ?
B3_1 B6_1 H6_1 122.2 . . ?
C2_1 B7_1 B4_1 59.4(2) . . ?
C2_1 B7_1 B10_1 108.1(3) . . ?
B4_1 B7_1 B10_1 61.0(3) . . ?
C2_1 B7_1 B11_1 107.3(3) . . ?
B4_1 B7_1 B11_1 108.7(3) . . ?
B10_1 B7_1 B11_1 60.4(3) . . ?
C2_1 B7_1 B6_1 58.9(2) . . ?
B4_1 B7_1 B6_1 106.9(3) . . ?
B10_1 B7_1 B6_1 107.9(3) . . ?
B11_1 B7_1 B6_1 59.9(3) . . ?
C2_1 B7_1 H7_1 122.5 . . ?
B4_1 B7_1 H7_1 121.6 . . ?
B10_1 B7_1 H7_1 121.1 . . ?
B11_1 B7_1 H7_1 121.5 . . ?
B6_1 B7_1 H7_1 122.6 . . ?
C1_1 B8_1 B5_1 59.1(2) . . ?
C1_1 B8_1 B10_1 107.5(3) . . ?
B5_1 B8_1 B10_1 108.1(3) . . ?
C1_1 B8_1 B12_1 107.0(3) . . ?
B5_1 B8_1 B12_1 60.1(3) . . ?
B10_1 B8_1 B12_1 60.1(3) . . ?
C1_1 B8_1 B4_1 58.8(2) . . ?
B5_1 B8_1 B4_1 106.6(3) . . ?
B10_1 B8_1 B4_1 60.6(2) . . ?
B12_1 B8_1 B4_1 107.8(3) . . ?
C1_1 B8_1 H8_1 122.8 . . ?
B5_1 B8_1 H8_1 122.2 . . ?
B10_1 B8_1 H8_1 121.2 . . ?
B12_1 B8_1 H8_1 121.8 . . ?
B4_1 B8_1 H8_1 122.3 . . ?
B5_1 B9_1 B12_1 60.3(3) . . ?
B5_1 B9_1 B6_1 108.2(3) . . ?
B12_1 B9_1 B6_1 107.9(3) . . ?
B5_1 B9_1 B11_1 107.9(3) . . ?
B12_1 B9_1 B11_1 59.7(3) . . ?
B6_1 B9_1 B11_1 59.8(3) . . ?
B5_1 B9_1 B3_1 59.6(3) . . ?
B12_1 B9_1 B3_1 107.1(3) . . ?
B6_1 B9_1 B3_1 59.7(3) . . ?
B11_1 B9_1 B3_1 106.7(3) . . ?
B5_1 B9_1 H9_1 121.4 . . ?
B12_1 B9_1 H9_1 121.9 . . ?
B6_1 B9_1 H9_1 121.6 . . ?
B11_1 B9_1 H9_1 122.3 . . ?
B3_1 B9_1 H9_1 122.7 . . ?
B8_1 B10_1 B7_1 108.5(3) . . ?
B8_1 B10_1 B12_1 60.5(3) . . ?
B7_1 B10_1 B12_1 107.9(3) . . ?
B8_1 B10_1 B11_1 108.3(3) . . ?
B7_1 B10_1 B11_1 60.0(3) . . ?
B12_1 B10_1 B11_1 59.6(3) . . ?
B8_1 B10_1 B4_1 60.4(2) . . ?
B7_1 B10_1 B4_1 59.4(2) . . ?
B12_1 B10_1 B4_1 107.9(3) . . ?
B11_1 B10_1 B4_1 107.1(3) . . ?
B8_1 B10_1 H10_1 121.0 . . ?
B7_1 B10_1 H10_1 121.8 . . ?
B12_1 B10_1 H10_1 121.7 . . ?
B11_1 B10_1 H10_1 122.1 . . ?
B4_1 B10_1 H10_1 122.2 . . ?
B12_1 B11_1 B6_1 107.8(3) . . ?
B12_1 B11_1 B7_1 107.9(3) . . ?
B6_1 B11_1 B7_1 60.1(3) . . ?
B12_1 B11_1 B10_1 60.0(3) . . ?
B6_1 B11_1 B10_1 107.5(3) . . ?
B7_1 B11_1 B10_1 59.7(3) . . ?
B12_1 B11_1 B9_1 59.7(3) . . ?
B6_1 B11_1 B9_1 59.7(3) . . ?
B7_1 B11_1 B9_1 107.5(3) . . ?
B10_1 B11_1 B9_1 107.2(3) . . ?
B12_1 B11_1 H11_1 121.7 . . ?
B6_1 B11_1 H11_1 121.8 . . ?
B7_1 B11_1 H11_1 121.8 . . ?
B10_1 B11_1 H11_1 122.2 . . ?
B9_1 B11_1 H11_1 122.3 . . ?
B9_1 B12_1 B11_1 60.6(3) . . ?
B9_1 B12_1 B5_1 59.8(3) . . ?
B11_1 B12_1 B5_1 108.2(3) . . ?
B9_1 B12_1 B10_1 108.2(3) . . ?
B11_1 B12_1 B10_1 60.4(3) . . ?
B5_1 B12_1 B10_1 107.0(3) . . ?
B9_1 B12_1 B8_1 107.4(3) . . ?
B11_1 B12_1 B8_1 108.0(3) . . ?
B5_1 B12_1 B8_1 59.4(3) . . ?
B10_1 B12_1 B8_1 59.4(3) . . ?
B9_1 B12_1 H12_1 121.6 . . ?
B11_1 B12_1 H12_1 121.1 . . ?
B5_1 B12_1 H12_1 122.3 . . ?
B10_1 B12_1 H12_1 122.0 . . ?
B8_1 B12_1 H12_1 122.3 . . ?
C10_2 C1_2 C2_2 121.0(4) . . ?
C10_2 C1_2 H1_2 119.5 . . ?
C2_2 C1_2 H1_2 119.5 . . ?
C3_2 C2_2 C1_2 120.9(5) . . ?
C3_2 C2_2 H2_2 119.6 . . ?
C1_2 C2_2 H2_2 119.6 . . ?
C2_2 C3_2 C4_2 119.6(5) . . ?
C2_2 C3_2 H3_2 120.2 . . ?
C4_2 C3_2 H3_2 120.2 . . ?
C3_2 C4_2 C11_2 119.9(5) . . ?
C3_2 C4_2 H4_2 120.1 . . ?
C11_2 C4_2 H4_2 120.1 . . ?
C6_2 C5_2 C12_2 119.8(5) . . ?
C6_2 C5_2 H5_2 120.1 . . ?
C12_2 C5_2 H5_2 120.1 . . ?
C5_2 C6_2 C7_2 120.4(4) . . ?
C5_2 C6_2 H6_2 119.8 . . ?
C7_2 C6_2 H6_2 119.8 . . ?
C6_2 C7_2 C8_2 120.1(5) . . ?
C6_2 C7_2 H7_2 120.0 . . ?
C8_2 C7_2 H7_2 120.0 . . ?
C13_2 C8_2 C7_2 120.5(5) . . ?
C13_2 C8_2 H8_2 119.8 . . ?
C7_2 C8_2 H8_2 119.8 . . ?
O1_5 B9_2 C10_2 115.7(3) . . ?
O1_5 B9_2 C13_2 109.6(3) . . ?
C10_2 B9_2 C13_2 98.2(3) . . ?
O1_5 B9_2 C1_1 108.3(3) . . ?
C10_2 B9_2 C1_1 112.0(3) . . ?
C13_2 B9_2 C1_1 112.9(3) . . ?
C1_2 C10_2 C11_2 117.4(4) . . ?
C1_2 C10_2 B9_2 132.9(4) . . ?
C11_2 C10_2 B9_2 109.7(4) . . ?
C4_2 C11_2 C10_2 121.1(5) . . ?
C4_2 C11_2 C12_2 127.6(4) . . ?
C10_2 C11_2 C12_2 111.2(4) . . ?
C5_2 C12_2 C13_2 120.9(5) . . ?
C5_2 C12_2 C11_2 127.5(5) . . ?
C13_2 C12_2 C11_2 111.6(4) . . ?
C8_2 C13_2 C12_2 118.3(4) . . ?
C8_2 C13_2 B9_2 132.2(4) . . ?
C12_2 C13_2 B9_2 109.2(4) . . ?
C2_3 C1_3 C10_3 120.9(5) . . ?
C2_3 C1_3 H1_3 119.6 . . ?
C10_3 C1_3 H1_3 119.6 . . ?
C3_3 C2_3 C1_3 121.0(5) . . ?
C3_3 C2_3 H01E_3 119.5 . . ?
C1_3 C2_3 H01E_3 119.5 . . ?
C2_3 C3_3 C4_3 120.0(5) . . ?
C2_3 C3_3 H3_3 120.0 . . ?
C4_3 C3_3 H3_3 120.0 . . ?
C11_3 C4_3 C3_3 119.0(5) . . ?
C11_3 C4_3 H4_3 120.5 . . ?
C3_3 C4_3 H4_3 120.5 . . ?
C6_3 C5_3 C12_3 119.1(5) . . ?
C6_3 C5_3 H5_3 120.4 . . ?
C12_3 C5_3 H5_3 120.4 . . ?
C5_3 C6_3 C7_3 120.9(5) . . ?
C5_3 C6_3 H6_3 119.6 . . ?
C7_3 C6_3 H6_3 119.6 . . ?
C6_3 C7_3 C8_3 118.8(5) . . ?
C6_3 C7_3 H7_3 120.6 . . ?
C8_3 C7_3 H7_3 120.6 . . ?
C13_3 C8_3 C7_3 122.1(5) . . ?
C13_3 C8_3 H8_3 119.0 . . ?
C7_3 C8_3 H8_3 119.0 . . ?
O1_4 B9_3 C13_3 116.8(3) . . ?
O1_4 B9_3 C10_3 109.5(3) . . ?
C13_3 B9_3 C10_3 98.2(3) . . ?
O1_4 B9_3 C2_1 107.8(3) . . ?
C13_3 B9_3 C2_1 112.7(3) . . ?
C10_3 B9_3 C2_1 111.5(3) . . ?
C1_3 C10_3 C11_3 117.7(4) . . ?
C1_3 C10_3 B9_3 132.0(4) . . ?
C11_3 C10_3 B9_3 109.5(4) . . ?
C4_3 C11_3 C10_3 121.3(5) . . ?
C4_3 C11_3 C12_3 127.5(5) . . ?
C10_3 C11_3 C12_3 110.9(4) . . ?
C5_3 C12_3 C13_3 121.8(5) . . ?
C5_3 C12_3 C11_3 126.8(4) . . ?
C13_3 C12_3 C11_3 111.3(4) . . ?
C8_3 C13_3 C12_3 117.2(4) . . ?
C8_3 C13_3 B9_3 132.9(4) . . ?
C12_3 C13_3 B9_3 109.9(4) . . ?
C2_4 O1_4 B9_3 115.3(3) . . ?
C2_4 O1_4 Li1_6 116.1(3) . . ?
B9_3 O1_4 Li1_6 120.2(3) . . ?
C3B_4 C2_4 O1_4 116.8(8) . . ?
O1_4 C2_4 C3A_4 106.8(6) . . ?
C3B_4 C2_4 Li1_6 100.0(8) . . ?
O1_4 C2_4 Li1_6 36.3(2) . . ?
C3A_4 C2_4 Li1_6 105.5(5) . . ?
O1_4 C2_4 H00F_4 110.4 . . ?
C3A_4 C2_4 H00F_4 110.4 . . ?
Li1_6 C2_4 H00F_4 138.1 . . ?
O1_4 C2_4 H00G_4 110.4 . . ?
C3A_4 C2_4 H00G_4 110.4 . . ?
Li1_6 C2_4 H00G_4 77.5 . . ?
H00F_4 C2_4 H00G_4 108.6 . . ?
C2_4 C3A_4 C4A_4 88.7(8) . . ?
C2_4 C3A_4 H3AA_4 113.9 . . ?
C4A_4 C3A_4 H3AA_4 113.9 . . ?
C2_4 C3A_4 H3AB_4 113.9 . . ?
C4A_4 C3A_4 H3AB_4 113.9 . . ?
H3AA_4 C3A_4 H3AB_4 111.1 . . ?
C5A_4 C4A_4 C3A_4 100.9(9) . . ?
C5A_4 C4A_4 H4AA_4 111.6 . . ?
C3A_4 C4A_4 H4AA_4 111.6 . . ?
C5A_4 C4A_4 H4AB_4 111.6 . . ?
C3A_4 C4A_4 H4AB_4 111.6 . . ?
H4AA_4 C4A_4 H4AB_4 109.4 . . ?
C4A_4 C5A_4 Br6A_4 111.0(7) . . ?
C4A_4 C5A_4 H5AA_4 109.4 . . ?
Br6A_4 C5A_4 H5AA_4 109.4 . . ?
C4A_4 C5A_4 H5AB_4 109.4 . . ?
Br6A_4 C5A_4 H5AB_4 109.4 . . ?
H5AA_4 C5A_4 H5AB_4 108.0 . . ?
C2_4 C3B_4 C4B_4 129.5(13) . . ?
C2_4 C3B_4 H3BA_4 104.9 . . ?
C4B_4 C3B_4 H3BA_4 104.9 . . ?
C2_4 C3B_4 H3BB_4 104.9 . . ?
C4B_4 C3B_4 H3BB_4 104.9 . . ?
H3BA_4 C3B_4 H3BB_4 105.8 . . ?
C5B_4 C4B_4 C3B_4 89.9(13) . . ?
C5B_4 C4B_4 H4BA_4 113.7 . . ?
C3B_4 C4B_4 H4BA_4 113.7 . . ?
C5B_4 C4B_4 H4BB_4 113.7 . . ?
C3B_4 C4B_4 H4BB_4 113.7 . . ?
H4BA_4 C4B_4 H4BB_4 110.9 . . ?
C4B_4 C5B_4 Br6B_4 112.4(13) . . ?
C4B_4 C5B_4 H5BA_4 109.1 . . ?
Br6B_4 C5B_4 H5BA_4 109.1 . . ?
C4B_4 C5B_4 H5BB_4 109.1 . . ?
Br6B_4 C5B_4 H5BB_4 109.1 . . ?
H5BA_4 C5B_4 H5BB_4 107.9 . . ?
C2_5 O1_5 B9_2 115.1(3) . . ?
C2_5 O1_5 Li1_6 118.8(3) . . ?
B9_2 O1_5 Li1_6 115.1(3) . . ?
O1_5 C2_5 C3_5 110.8(4) . . ?
O1_5 C2_5 H00B_5 109.5 . . ?
C3_5 C2_5 H00B_5 109.5 . . ?
O1_5 C2_5 H00C_5 109.5 . . ?
C3_5 C2_5 H00C_5 109.5 . . ?
H00B_5 C2_5 H00C_5 108.1 . . ?
C2_5 C3_5 C4_5 110.1(4) . . ?
C2_5 C3_5 H01A_5 109.6 . . ?
C4_5 C3_5 H01A_5 109.6 . . ?
C2_5 C3_5 H01B_5 109.6 . . ?
C4_5 C3_5 H01B_5 109.6 . . ?
H01A_5 C3_5 H01B_5 108.1 . . ?
C5_5 C4_5 C3_5 112.9(5) . . ?
C5_5 C4_5 H01F_5 109.0 . . ?
C3_5 C4_5 H01F_5 109.0 . . ?
C5_5 C4_5 H01G_5 109.0 . . ?
C3_5 C4_5 H01G_5 109.0 . . ?
H01F_5 C4_5 H01G_5 107.8 . . ?
C4_5 C5_5 Br6A_5 111.7(4) . . ?
C4_5 C5_5 H01P_5 109.3 . . ?
Br6A_5 C5_5 H01P_5 109.3 . . ?
C4_5 C5_5 H01Q_5 109.3 . . ?
Br6A_5 C5_5 H01Q_5 109.3 . . ?
H01P_5 C5_5 H01Q_5 107.9 . . ?
O1_4 Li1_6 O1_10 125.3(11) . . ?
O1_4 Li1_6 O1_5 105.1(4) . . ?
O1_10 Li1_6 O1_5 123.8(12) . . ?
O1_4 Li1_6 O1_9 124.2(15) . . ?
O1_5 Li1_6 O1_9 127.0(16) . . ?
O1_4 Li1_6 C2_4 27.59(17) . . ?
O1_10 Li1_6 C2_4 105.3(10) . . ?
O1_5 Li1_6 C2_4 110.3(4) . . ?
O1_9 Li1_6 C2_4 106.1(14) . . ?
O1_4 Li1_6 B3_1 82.0(3) . . ?
O1_10 Li1_6 B3_1 118.7(11) . . ?
O1_5 Li1_6 B3_1 88.8(3) . . ?
O1_9 Li1_6 B3_1 114.2(14) . . ?
C2_4 Li1_6 B3_1 109.0(3) . . ?
O1_4 Li1_6 H3_1 89.9(11) . . ?
O1_10 Li1_6 H3_1 97.3(15) . . ?
O1_5 Li1_6 H3_1 106.8(11) . . ?
O1_9 Li1_6 H3_1 92.6(18) . . ?
C2_4 Li1_6 H3_1 112.9(11) . . ?
B3_1 Li1_6 H3_1 22.2(10) . . ?
O1_18 Li2_6 O1_12 112.5(9) . . ?
O1_18 Li2_6 O1_16 119.0(17) . . ?
O1_12 Li2_6 O1_16 103.0(12) . . ?
O1_18 Li2_6 O1_14 102.9(10) . . ?
O1_12 Li2_6 O1_14 111.2(6) . . ?
O1_16 Li2_6 O1_14 108.2(15) . . ?
O1_14 Li2_6 O1_17 107.4(15) . . ?
O1_14 Li2_6 O1_13 110.5(6) . . ?
O1_17 Li2_6 O1_13 121.9(13) . . ?
O1_14 Li2_6 O1_19 102.6(18) . . ?
O1_17 Li2_6 O1_19 111(2) . . ?
O1_13 Li2_6 O1_19 102.1(16) . . ?
C1_14 O1_14 C4_14 108.0(4) . . ?
C1_14 O1_14 Li2_6 129.9(4) . . ?
C4_14 O1_14 Li2_6 121.2(4) . . ?
O1_14 C1_14 C2_14 105.4(4) . . ?
O1_14 C1_14 H1A_14 110.7 . . ?
C2_14 C1_14 H1A_14 110.7 . . ?
O1_14 C1_14 H1AB_14 110.7 . . ?
C2_14 C1_14 H1AB_14 110.7 . . ?
H1A_14 C1_14 H1AB_14 108.8 . . ?
C3_14 C2_14 C1_14 102.4(5) . . ?
C3_14 C2_14 H2A_14 111.3 . . ?
C1_14 C2_14 H2A_14 111.3 . . ?
C3_14 C2_14 H2AB_14 111.3 . . ?
C1_14 C2_14 H2AB_14 111.3 . . ?
H2A_14 C2_14 H2AB_14 109.2 . . ?
C4_14 C3_14 C2_14 104.1(6) . . ?
C4_14 C3_14 H3A_14 110.9 . . ?
C2_14 C3_14 H3A_14 110.9 . . ?
C4_14 C3_14 H3AB_14 110.9 . . ?
C2_14 C3_14 H3AB_14 110.9 . . ?
H3A_14 C3_14 H3AB_14 108.9 . . ?
C3_14 C4_14 O1_14 109.6(6) . . ?
C3_14 C4_14 H4A_14 109.7 . . ?
O1_14 C4_14 H4A_14 109.7 . . ?
C3_14 C4_14 H4AB_14 109.7 . . ?
O1_14 C4_14 H4AB_14 109.7 . . ?
H4A_14 C4_14 H4AB_14 108.2 . . ?
C1_12 O1_12 C4_12 112.9(14) . . ?
C1_12 O1_12 Li2_6 131.5(10) . . ?
C4_12 O1_12 Li2_6 115.4(13) . . ?
O1_12 C1_12 C2_12 102.8(11) . . ?
O1_12 C1_12 H1A_12 111.2 . . ?
C2_12 C1_12 H1A_12 111.2 . . ?
O1_12 C1_12 H1AB_12 111.2 . . ?
C2_12 C1_12 H1AB_12 111.2 . . ?
H1A_12 C1_12 H1AB_12 109.1 . . ?
C3_12 C2_12 C1_12 104.9(12) . . ?
C3_12 C2_12 H2A_12 110.8 . . ?
C1_12 C2_12 H2A_12 110.8 . . ?
C3_12 C2_12 H2AB_12 110.8 . . ?
C1_12 C2_12 H2AB_12 110.8 . . ?
H2A_12 C2_12 H2AB_12 108.8 . . ?
C2_12 C3_12 C4_12 104.8(18) . . ?
C2_12 C3_12 H3A_12 110.8 . . ?
C4_12 C3_12 H3A_12 110.8 . . ?
C2_12 C3_12 H3AB_12 110.8 . . ?
C4_12 C3_12 H3AB_12 110.8 . . ?
H3A_12 C3_12 H3AB_12 108.9 . . ?
O1_12 C4_12 C3_12 104(2) . . ?
O1_12 C4_12 H4A_12 111.0 . . ?
C3_12 C4_12 H4A_12 111.0 . . ?
O1_12 C4_12 H4AB_12 111.0 . . ?
C3_12 C4_12 H4AB_12 111.0 . . ?
H4A_12 C4_12 H4AB_12 109.0 . . ?
C4_13 O1_13 C1_13 102.5(14) . . ?
C4_13 O1_13 Li2_6 127.0(10) . . ?
C1_13 O1_13 Li2_6 129.6(13) . . ?
C2_13 C1_13 O1_13 107(2) . . ?
C2_13 C1_13 H1A_13 110.3 . . ?
O1_13 C1_13 H1A_13 110.3 . . ?
C2_13 C1_13 H1AB_13 110.3 . . ?
O1_13 C1_13 H1AB_13 110.3 . . ?
H1A_13 C1_13 H1AB_13 108.5 . . ?
C1_13 C2_13 C3_13 104.6(18) . . ?
C1_13 C2_13 H2A_13 110.8 . . ?
C3_13 C2_13 H2A_13 110.8 . . ?
C1_13 C2_13 H2AB_13 110.8 . . ?
C3_13 C2_13 H2AB_13 110.8 . . ?
H2A_13 C2_13 H2AB_13 108.9 . . ?
C4_13 C3_13 C2_13 103.6(13) . . ?
C4_13 C3_13 H3A_13 111.0 . . ?
C2_13 C3_13 H3A_13 111.0 . . ?
C4_13 C3_13 H3AB_13 111.0 . . ?
C2_13 C3_13 H3AB_13 111.0 . . ?
H3A_13 C3_13 H3AB_13 109.0 . . ?
O1_13 C4_13 C3_13 104.7(11) . . ?
O1_13 C4_13 H4A_13 110.8 . . ?
C3_13 C4_13 H4A_13 110.8 . . ?
O1_13 C4_13 H4AB_13 110.8 . . ?
C3_13 C4_13 H4AB_13 110.8 . . ?
H4A_13 C4_13 H4AB_13 108.9 . . ?
C1_16 O1_16 C4_16 116(4) . . ?
C1_16 O1_16 Li2_6 121(3) . . ?
C4_16 O1_16 Li2_6 122(2) . . ?
O1_16 C1_16 C2_16 105(2) . . ?
O1_16 C1_16 H1A_16 110.8 . . ?
C2_16 C1_16 H1A_16 110.8 . . ?
O1_16 C1_16 H1AB_16 110.8 . . ?
C2_16 C1_16 H1AB_16 110.8 . . ?
H1A_16 C1_16 H1AB_16 108.9 . . ?
C1_16 C2_16 C3_16 103.4(16) . . ?
C1_16 C2_16 H2A_16 111.1 . . ?
C3_16 C2_16 H2A_16 111.1 . . ?
C1_16 C2_16 H2AB_16 111.1 . . ?
C3_16 C2_16 H2AB_16 111.1 . . ?
H2A_16 C2_16 H2AB_16 109.1 . . ?
C4_16 C3_16 C2_16 105.9(13) . . ?
C4_16 C3_16 H3A_16 110.6 . . ?
C2_16 C3_16 H3A_16 110.6 . . ?
C4_16 C3_16 H3AB_16 110.6 . . ?
C2_16 C3_16 H3AB_16 110.6 . . ?
H3A_16 C3_16 H3AB_16 108.7 . . ?
O1_16 C4_16 C3_16 103(2) . . ?
O1_16 C4_16 H4A_16 111.0 . . ?
C3_16 C4_16 H4A_16 111.1 . . ?
O1_16 C4_16 H4AB_16 111.1 . . ?
C3_16 C4_16 H4AB_16 111.1 . . ?
H4A_16 C4_16 H4AB_16 109.0 . . ?
C4_17 O1_17 C1_17 104(3) . . ?
C4_17 O1_17 Li2_6 128(2) . . ?
C1_17 O1_17 Li2_6 125(3) . . ?
C2_17 C1_17 O1_17 106(2) . . ?
C2_17 C1_17 H1A_17 110.5 . . ?
O1_17 C1_17 H1A_17 110.5 . . ?
C2_17 C1_17 H1AB_17 110.5 . . ?
O1_17 C1_17 H1AB_17 110.5 . . ?
H1A_17 C1_17 H1AB_17 108.7 . . ?
C3_17 C2_17 C1_17 101.0(18) . . ?
C3_17 C2_17 H2A_17 111.6 . . ?
C1_17 C2_17 H2A_17 111.6 . . ?
C3_17 C2_17 H2AB_17 111.6 . . ?
C1_17 C2_17 H2AB_17 111.6 . . ?
H2A_17 C2_17 H2AB_17 109.4 . . ?
C4_17 C3_17 C2_17 110.2(16) . . ?
C4_17 C3_17 H3A_17 109.6 . . ?
C2_17 C3_17 H3A_17 109.6 . . ?
C4_17 C3_17 H3AB_17 109.6 . . ?
C2_17 C3_17 H3AB_17 109.6 . . ?
H3A_17 C3_17 H3AB_17 108.1 . . ?
C3_17 C4_17 O1_17 111(2) . . ?
C3_17 C4_17 H4A_17 109.4 . . ?
O1_17 C4_17 H4A_17 109.4 . . ?
C3_17 C4_17 H4AB_17 109.4 . . ?
O1_17 C4_17 H4AB_17 109.4 . . ?
H4A_17 C4_17 H4AB_17 108.0 . . ?
C4_18 O1_18 C1_18 105.6(19) . . ?
C4_18 O1_18 Li2_6 122.4(18) . . ?
C1_18 O1_18 Li2_6 132.0(18) . . ?
O1_18 C1_18 C2_18 109.1(18) . . ?
O1_18 C1_18 H1A_18 109.9 . . ?
C2_18 C1_18 H1A_18 109.9 . . ?
O1_18 C1_18 H1AB_18 109.9 . . ?
C2_18 C1_18 H1AB_18 109.9 . . ?
H1A_18 C1_18 H1AB_18 108.3 . . ?
C3_18 C2_18 C1_18 103.4(16) . . ?
C3_18 C2_18 H2A_18 111.1 . . ?
C1_18 C2_18 H2A_18 111.1 . . ?
C3_18 C2_18 H2AB_18 111.1 . . ?
C1_18 C2_18 H2AB_18 111.1 . . ?
H2A_18 C2_18 H2AB_18 109.1 . . ?
C2_18 C3_18 C4_18 102.8(12) . . ?
C2_18 C3_18 H3A_18 111.2 . . ?
C4_18 C3_18 H3A_18 111.2 . . ?
C2_18 C3_18 H3AB_18 111.2 . . ?
C4_18 C3_18 H3AB_18 111.2 . . ?
H3A_18 C3_18 H3AB_18 109.1 . . ?
O1_18 C4_18 C3_18 107.8(15) . . ?
O1_18 C4_18 H4A_18 110.1 . . ?
C3_18 C4_18 H4A_18 110.1 . . ?
O1_18 C4_18 H4AB_18 110.1 . . ?
C3_18 C4_18 H4AB_18 110.1 . . ?
H4A_18 C4_18 H4AB_18 108.5 . . ?
C4_19 O1_19 C1_19 115(5) . . ?
C4_19 O1_19 Li2_6 132(4) . . ?
C1_19 O1_19 Li2_6 110(4) . . ?
O1_19 C1_19 C2_19 98(4) . . ?
O1_19 C1_19 H1A_19 112.2 . . ?
C2_19 C1_19 H1A_19 112.2 . . ?
O1_19 C1_19 H1AB_19 112.2 . . ?
C2_19 C1_19 H1AB_19 112.2 . . ?
H1A_19 C1_19 H1AB_19 109.8 . . ?
C1_19 C2_19 C3_19 110(3) . . ?
C1_19 C2_19 H2A_19 109.7 . . ?
C3_19 C2_19 H2A_19 109.7 . . ?
C1_19 C2_19 H2AB_19 109.7 . . ?
C3_19 C2_19 H2AB_19 109.7 . . ?
H2A_19 C2_19 H2AB_19 108.2 . . ?
C4_19 C3_19 C2_19 101(3) . . ?
C4_19 C3_19 H3A_19 111.6 . . ?
C2_19 C3_19 H3A_19 111.6 . . ?
C4_19 C3_19 H3AB_19 111.6 . . ?
C2_19 C3_19 H3AB_19 111.6 . . ?
H3A_19 C3_19 H3AB_19 109.4 . . ?
O1_19 C4_19 C3_19 96(3) . . ?
O1_19 C4_19 H4A_19 112.6 . . ?
C3_19 C4_19 H4A_19 112.6 . . ?
O1_19 C4_19 H4AB_19 112.6 . . ?
C3_19 C4_19 H4AB_19 112.6 . . ?
H4A_19 C4_19 H4AB_19 110.1 . . ?
C1_9 O1_9 C4_9 108(3) . . ?
C1_9 O1_9 Li1_6 132(3) . . ?
C4_9 O1_9 Li1_6 120(3) . . ?
O1_9 C1_9 C2_9 105(2) . . ?
O1_9 C1_9 H1A_9 110.8 . . ?
C2_9 C1_9 H1A_9 110.8 . . ?
O1_9 C1_9 H1AB_9 110.8 . . ?
C2_9 C1_9 H1AB_9 110.8 . . ?
H1A_9 C1_9 H1AB_9 108.9 . . ?
C3_9 C2_9 C1_9 104.4(15) . . ?
C3_9 C2_9 H2A_9 110.9 . . ?
C1_9 C2_9 H2A_9 110.9 . . ?
C3_9 C2_9 H2AB_9 110.9 . . ?
C1_9 C2_9 H2AB_9 110.9 . . ?
H2A_9 C2_9 H2AB_9 108.9 . . ?
C4_9 C3_9 C2_9 102.9(17) . . ?
C4_9 C3_9 H3A_9 111.2 . . ?
C2_9 C3_9 H3A_9 111.2 . . ?
C4_9 C3_9 H3AB_9 111.2 . . ?
C2_9 C3_9 H3AB_9 111.2 . . ?
H3A_9 C3_9 H3AB_9 109.1 . . ?
O1_9 C4_9 C3_9 110(2) . . ?
O1_9 C4_9 H4A_9 109.8 . . ?
C3_9 C4_9 H4A_9 109.8 . . ?
O1_9 C4_9 H4AB_9 109.8 . . ?
C3_9 C4_9 H4AB_9 109.8 . . ?
H4A_9 C4_9 H4AB_9 108.2 . . ?
C4_10 O1_10 C1_10 106(2) . . ?
C4_10 O1_10 Li1_6 131(2) . . ?
C1_10 O1_10 Li1_6 123(2) . . ?
O1_10 C1_10 C2_10 104.5(16) . . ?
O1_10 C1_10 H1A_10 110.8 . . ?
C2_10 C1_10 H1A_10 110.8 . . ?
O1_10 C1_10 H1AB_10 110.8 . . ?
C2_10 C1_10 H1AB_10 110.8 . . ?
H1A_10 C1_10 H1AB_10 108.9 . . ?
C3_10 C2_10 C1_10 107.7(11) . . ?
C3_10 C2_10 H2A_10 110.2 . . ?
C1_10 C2_10 H2A_10 110.2 . . ?
C3_10 C2_10 H2AB_10 110.2 . . ?
C1_10 C2_10 H2AB_10 110.2 . . ?
H2A_10 C2_10 H2AB_10 108.5 . . ?
C2_10 C3_10 C4_10 102.2(13) . . ?
C2_10 C3_10 H3A_10 111.3 . . ?
C4_10 C3_10 H3A_10 111.3 . . ?
C2_10 C3_10 H3AB_10 111.3 . . ?
C4_10 C3_10 H3AB_10 111.3 . . ?
H3A_10 C3_10 H3AB_10 109.2 . . ?
O1_10 C4_10 C3_10 105.4(19) . . ?
O1_10 C4_10 H4A_10 110.7 . . ?
C3_10 C4_10 H4A_10 110.7 . . ?
O1_10 C4_10 H4AB_10 110.7 . . ?
C3_10 C4_10 H4AB_10 110.7 . . ?
H4A_10 C4_10 H4AB_10 108.8 . . ?

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
B9_2 C1_1 C2_1 B9_3 1.2(6) . . . . ?
B3_1 C1_1 C2_1 B9_3 110.1(4) . . . . ?
B5_1 C1_1 C2_1 B9_3 149.8(4) . . . . ?
B8_1 C1_1 C2_1 B9_3 -145.2(4) . . . . ?
B4_1 C1_1 C2_1 B9_3 -105.8(4) . . . . ?
B9_2 C1_1 C2_1 B7_1 146.1(4) . . . . ?
B3_1 C1_1 C2_1 B7_1 -105.0(3) . . . . ?
B5_1 C1_1 C2_1 B7_1 -65.4(4) . . . . ?
B8_1 C1_1 C2_1 B7_1 -0.3(4) . . . . ?
B4_1 C1_1 C2_1 B7_1 39.0(3) . . . . ?
B9_2 C1_1 C2_1 B6_1 -147.8(3) . . . . ?
B3_1 C1_1 C2_1 B6_1 -38.9(3) . . . . ?
B5_1 C1_1 C2_1 B6_1 0.7(4) . . . . ?
B8_1 C1_1 C2_1 B6_1 65.8(4) . . . . ?
B4_1 C1_1 C2_1 B6_1 105.2(3) . . . . ?
B9_2 C1_1 C2_1 B3_1 -108.9(4) . . . . ?
B5_1 C1_1 C2_1 B3_1 39.7(3) . . . . ?
B8_1 C1_1 C2_1 B3_1 104.7(3) . . . . ?
B4_1 C1_1 C2_1 B3_1 144.1(3) . . . . ?
B9_2 C1_1 C2_1 B4_1 107.1(4) . . . . ?
B3_1 C1_1 C2_1 B4_1 -144.1(3) . . . . ?
B5_1 C1_1 C2_1 B4_1 -104.4(3) . . . . ?
B8_1 C1_1 C2_1 B4_1 -39.4(3) . . . . ?
B9_2 C1_1 B3_1 C2_1 116.2(4) . . . . ?
B5_1 C1_1 B3_1 C2_1 -136.8(3) . . . . ?
B8_1 C1_1 B3_1 C2_1 -98.5(3) . . . . ?
B4_1 C1_1 B3_1 C2_1 -31.6(3) . . . . ?
B9_2 C1_1 B3_1 B5_1 -106.9(4) . . . . ?
B8_1 C1_1 B3_1 B5_1 38.3(3) . . . . ?
B4_1 C1_1 B3_1 B5_1 105.2(3) . . . . ?
C2_1 C1_1 B3_1 B5_1 136.8(3) . . . . ?
B9_2 C1_1 B3_1 B6_1 154.0(3) . . . . ?
B5_1 C1_1 B3_1 B6_1 -99.1(3) . . . . ?
B8_1 C1_1 B3_1 B6_1 -60.8(4) . . . . ?
B4_1 C1_1 B3_1 B6_1 6.1(4) . . . . ?
C2_1 C1_1 B3_1 B6_1 37.7(3) . . . . ?
B9_2 C1_1 B3_1 B9_1 -143.3(3) . . . . ?
B5_1 C1_1 B3_1 B9_1 -36.4(3) . . . . ?
B8_1 C1_1 B3_1 B9_1 1.9(4) . . . . ?
B4_1 C1_1 B3_1 B9_1 68.8(4) . . . . ?
C2_1 C1_1 B3_1 B9_1 100.4(3) . . . . ?
B9_2 C1_1 B3_1 Li1_6 31.1(4) . . . . ?
B5_1 C1_1 B3_1 Li1_6 138.0(3) . . . . ?
B8_1 C1_1 B3_1 Li1_6 176.3(3) . . . . ?
B4_1 C1_1 B3_1 Li1_6 -116.8(3) . . . . ?
C2_1 C1_1 B3_1 Li1_6 -85.2(2) . . . . ?
B9_3 C2_1 B3_1 C1_1 -116.8(4) . . . . ?
B7_1 C2_1 B3_1 C1_1 97.9(3) . . . . ?
B6_1 C2_1 B3_1 C1_1 137.6(3) . . . . ?
B4_1 C2_1 B3_1 C1_1 31.7(3) . . . . ?
B9_3 C2_1 B3_1 B5_1 -155.4(3) . . . . ?
B7_1 C2_1 B3_1 B5_1 59.3(4) . . . . ?
B6_1 C2_1 B3_1 B5_1 98.9(3) . . . . ?
B4_1 C2_1 B3_1 B5_1 -7.0(4) . . . . ?
C1_1 C2_1 B3_1 B5_1 -38.6(3) . . . . ?
B9_3 C2_1 B3_1 B6_1 105.7(4) . . . . ?
B7_1 C2_1 B3_1 B6_1 -39.7(3) . . . . ?
B4_1 C2_1 B3_1 B6_1 -105.9(3) . . . . ?
C1_1 C2_1 B3_1 B6_1 -137.6(3) . . . . ?
B9_3 C2_1 B3_1 B9_1 142.1(4) . . . . ?
B7_1 C2_1 B3_1 B9_1 -3.2(4) . . . . ?
B6_1 C2_1 B3_1 B9_1 36.5(3) . . . . ?
B4_1 C2_1 B3_1 B9_1 -69.4(4) . . . . ?
C1_1 C2_1 B3_1 B9_1 -101.1(3) . . . . ?
B9_3 C2_1 B3_1 Li1_6 -30.5(4) . . . . ?
B7_1 C2_1 B3_1 Li1_6 -175.8(3) . . . . ?
B6_1 C2_1 B3_1 Li1_6 -136.1(3) . . . . ?
B4_1 C2_1 B3_1 Li1_6 118.0(3) . . . . ?
C1_1 C2_1 B3_1 Li1_6 86.3(2) . . . . ?
B9_3 C2_1 B4_1 C1_1 118.5(3) . . . . ?
B7_1 C2_1 B4_1 C1_1 -137.2(3) . . . . ?
B6_1 C2_1 B4_1 C1_1 -98.1(3) . . . . ?
B3_1 C2_1 B4_1 C1_1 -31.3(3) . . . . ?
B9_3 C2_1 B4_1 B7_1 -104.3(4) . . . . ?
B6_1 C2_1 B4_1 B7_1 39.2(3) . . . . ?
B3_1 C2_1 B4_1 B7_1 105.9(3) . . . . ?
C1_1 C2_1 B4_1 B7_1 137.2(3) . . . . ?
B9_3 C2_1 B4_1 B8_1 156.4(3) . . . . ?
B7_1 C2_1 B4_1 B8_1 -99.3(3) . . . . ?
B6_1 C2_1 B4_1 B8_1 -60.1(4) . . . . ?
B3_1 C2_1 B4_1 B8_1 6.6(4) . . . . ?
C1_1 C2_1 B4_1 B8_1 37.9(3) . . . . ?
B9_3 C2_1 B4_1 B10_1 -141.5(3) . . . . ?
B7_1 C2_1 B4_1 B10_1 -37.2(3) . . . . ?
B6_1 C2_1 B4_1 B10_1 2.0(4) . . . . ?
B3_1 C2_1 B4_1 B10_1 68.7(4) . . . . ?
C1_1 C2_1 B4_1 B10_1 100.1(3) . . . . ?
B9_2 C1_1 B4_1 C2_1 -116.6(3) . . . . ?
B3_1 C1_1 B4_1 C2_1 31.8(3) . . . . ?
B5_1 C1_1 B4_1 C2_1 98.6(3) . . . . ?
B8_1 C1_1 B4_1 C2_1 137.2(3) . . . . ?
B9_2 C1_1 B4_1 B7_1 -154.4(3) . . . . ?
B3_1 C1_1 B4_1 B7_1 -6.1(4) . . . . ?
B5_1 C1_1 B4_1 B7_1 60.8(4) . . . . ?
B8_1 C1_1 B4_1 B7_1 99.3(3) . . . . ?
C2_1 C1_1 B4_1 B7_1 -37.8(3) . . . . ?
B9_2 C1_1 B4_1 B8_1 106.3(4) . . . . ?
B3_1 C1_1 B4_1 B8_1 -105.4(3) . . . . ?
B5_1 C1_1 B4_1 B8_1 -38.6(3) . . . . ?
C2_1 C1_1 B4_1 B8_1 -137.2(3) . . . . ?
B9_2 C1_1 B4_1 B10_1 142.8(3) . . . . ?
B3_1 C1_1 B4_1 B10_1 -68.9(4) . . . . ?
B5_1 C1_1 B4_1 B10_1 -2.0(4) . . . . ?
B8_1 C1_1 B4_1 B10_1 36.5(3) . . . . ?
C2_1 C1_1 B4_1 B10_1 -100.6(3) . . . . ?
B9_2 C1_1 B5_1 B8_1 -107.1(4) . . . . ?
B3_1 C1_1 B5_1 B8_1 139.0(3) . . . . ?
B4_1 C1_1 B5_1 B8_1 39.0(3) . . . . ?
C2_1 C1_1 B5_1 B8_1 101.1(3) . . . . ?
B9_2 C1_1 B5_1 B9_1 151.5(3) . . . . ?
B3_1 C1_1 B5_1 B9_1 37.6(3) . . . . ?
B8_1 C1_1 B5_1 B9_1 -101.4(3) . . . . ?
B4_1 C1_1 B5_1 B9_1 -62.4(4) . . . . ?
C2_1 C1_1 B5_1 B9_1 -0.3(4) . . . . ?
B9_2 C1_1 B5_1 B12_1 -145.3(3) . . . . ?
B3_1 C1_1 B5_1 B12_1 100.8(4) . . . . ?
B8_1 C1_1 B5_1 B12_1 -38.1(3) . . . . ?
B4_1 C1_1 B5_1 B12_1 0.8(4) . . . . ?
C2_1 C1_1 B5_1 B12_1 63.0(4) . . . . ?
B9_2 C1_1 B5_1 B3_1 113.9(4) . . . . ?
B8_1 C1_1 B5_1 B3_1 -139.0(3) . . . . ?
B4_1 C1_1 B5_1 B3_1 -100.0(3) . . . . ?
C2_1 C1_1 B5_1 B3_1 -37.9(3) . . . . ?
C2_1 B3_1 B5_1 C1_1 40.7(3) . . . . ?
B6_1 B3_1 B5_1 C1_1 102.9(3) . . . . ?
B9_1 B3_1 B5_1 C1_1 138.6(3) . . . . ?
Li1_6 B3_1 B5_1 C1_1 -54.5(3) . . . . ?
C1_1 B3_1 B5_1 B8_1 -36.1(3) . . . . ?
C2_1 B3_1 B5_1 B8_1 4.6(4) . . . . ?
B6_1 B3_1 B5_1 B8_1 66.8(4) . . . . ?
B9_1 B3_1 B5_1 B8_1 102.5(3) . . . . ?
Li1_6 B3_1 B5_1 B8_1 -90.6(4) . . . . ?
C1_1 B3_1 B5_1 B9_1 -138.6(3) . . . . ?
C2_1 B3_1 B5_1 B9_1 -97.8(3) . . . . ?
B6_1 B3_1 B5_1 B9_1 -35.6(3) . . . . ?
Li1_6 B3_1 B5_1 B9_1 166.9(4) . . . . ?
C1_1 B3_1 B5_1 B12_1 -99.8(4) . . . . ?
C2_1 B3_1 B5_1 B12_1 -59.1(4) . . . . ?
B6_1 B3_1 B5_1 B12_1 3.1(4) . . . . ?
B9_1 B3_1 B5_1 B12_1 38.7(3) . . . . ?
Li1_6 B3_1 B5_1 B12_1 -154.4(3) . . . . ?
B9_3 C2_1 B6_1 B9_1 -153.7(3) . . . . ?
B7_1 C2_1 B6_1 B9_1 100.5(3) . . . . ?
B3_1 C2_1 B6_1 B9_1 -37.6(3) . . . . ?
B4_1 C2_1 B6_1 B9_1 61.6(4) . . . . ?
C1_1 C2_1 B6_1 B9_1 -0.9(4) . . . . ?
B9_3 C2_1 B6_1 B11_1 142.5(3) . . . . ?
B7_1 C2_1 B6_1 B11_1 36.7(3) . . . . ?
B3_1 C2_1 B6_1 B11_1 -101.4(3) . . . . ?
B4_1 C2_1 B6_1 B11_1 -2.2(4) . . . . ?
C1_1 C2_1 B6_1 B11_1 -64.7(4) . . . . ?
B9_3 C2_1 B6_1 B7_1 105.8(3) . . . . ?
B3_1 C2_1 B6_1 B7_1 -138.2(3) . . . . ?
B4_1 C2_1 B6_1 B7_1 -38.9(3) . . . . ?
C1_1 C2_1 B6_1 B7_1 -101.4(3) . . . . ?
B9_3 C2_1 B6_1 B3_1 -116.1(3) . . . . ?
B7_1 C2_1 B6_1 B3_1 138.2(3) . . . . ?
B4_1 C2_1 B6_1 B3_1 99.2(3) . . . . ?
C1_1 C2_1 B6_1 B3_1 36.8(3) . . . . ?
C1_1 B3_1 B6_1 C2_1 -40.0(3) . . . . ?
B5_1 B3_1 B6_1 C2_1 -102.9(3) . . . . ?
B9_1 B3_1 B6_1 C2_1 -138.4(3) . . . . ?
Li1_6 B3_1 B6_1 C2_1 55.2(3) . . . . ?
C1_1 B3_1 B6_1 B9_1 98.4(3) . . . . ?
C2_1 B3_1 B6_1 B9_1 138.4(3) . . . . ?
B5_1 B3_1 B6_1 B9_1 35.6(3) . . . . ?
Li1_6 B3_1 B6_1 B9_1 -166.4(4) . . . . ?
C1_1 B3_1 B6_1 B11_1 59.3(4) . . . . ?
C2_1 B3_1 B6_1 B11_1 99.3(4) . . . . ?
B5_1 B3_1 B6_1 B11_1 -3.6(4) . . . . ?
B9_1 B3_1 B6_1 B11_1 -39.2(3) . . . . ?
Li1_6 B3_1 B6_1 B11_1 154.5(3) . . . . ?
C1_1 B3_1 B6_1 B7_1 -3.8(4) . . . . ?
C2_1 B3_1 B6_1 B7_1 36.3(3) . . . . ?
B5_1 B3_1 B6_1 B7_1 -66.6(4) . . . . ?
B9_1 B3_1 B6_1 B7_1 -102.2(3) . . . . ?
Li1_6 B3_1 B6_1 B7_1 91.4(4) . . . . ?
B9_3 C2_1 B7_1 B4_1 112.4(4) . . . . ?
B6_1 C2_1 B7_1 B4_1 -138.6(3) . . . . ?
B3_1 C2_1 B7_1 B4_1 -99.0(3) . . . . ?
C1_1 C2_1 B7_1 B4_1 -37.5(3) . . . . ?
B9_3 C2_1 B7_1 B10_1 150.6(3) . . . . ?
B6_1 C2_1 B7_1 B10_1 -100.5(4) . . . . ?
B3_1 C2_1 B7_1 B10_1 -60.9(4) . . . . ?
B4_1 C2_1 B7_1 B10_1 38.2(3) . . . . ?
C1_1 C2_1 B7_1 B10_1 0.7(4) . . . . ?
B9_3 C2_1 B7_1 B11_1 -145.7(4) . . . . ?
B6_1 C2_1 B7_1 B11_1 -36.7(3) . . . . ?
B3_1 C2_1 B7_1 B11_1 2.9(4) . . . . ?
B4_1 C2_1 B7_1 B11_1 101.9(4) . . . . ?
C1_1 C2_1 B7_1 B11_1 64.4(4) . . . . ?
B9_3 C2_1 B7_1 B6_1 -108.9(4) . . . . ?
B3_1 C2_1 B7_1 B6_1 39.6(3) . . . . ?
B4_1 C2_1 B7_1 B6_1 138.6(3) . . . . ?
C1_1 C2_1 B7_1 B6_1 101.1(3) . . . . ?
C1_1 B4_1 B7_1 C2_1 39.9(3) . . . . ?
B8_1 B4_1 B7_1 C2_1 102.0(3) . . . . ?
B10_1 B4_1 B7_1 C2_1 137.8(3) . . . . ?
C2_1 B4_1 B7_1 B10_1 -137.8(3) . . . . ?
C1_1 B4_1 B7_1 B10_1 -97.9(3) . . . . ?
B8_1 B4_1 B7_1 B10_1 -35.8(3) . . . . ?
C2_1 B4_1 B7_1 B11_1 -99.5(3) . . . . ?
C1_1 B4_1 B7_1 B11_1 -59.6(4) . . . . ?
B8_1 B4_1 B7_1 B11_1 2.5(4) . . . . ?
B10_1 B4_1 B7_1 B11_1 38.3(3) . . . . ?
C2_1 B4_1 B7_1 B6_1 -36.3(3) . . . . ?
C1_1 B4_1 B7_1 B6_1 3.6(4) . . . . ?
B8_1 B4_1 B7_1 B6_1 65.8(4) . . . . ?
B10_1 B4_1 B7_1 B6_1 101.5(3) . . . . ?
B9_1 B6_1 B7_1 C2_1 -100.6(3) . . . . ?
B11_1 B6_1 B7_1 C2_1 -138.7(3) . . . . ?
B3_1 B6_1 B7_1 C2_1 -36.4(3) . . . . ?
C2_1 B6_1 B7_1 B4_1 36.5(3) . . . . ?
B9_1 B6_1 B7_1 B4_1 -64.1(4) . . . . ?
B11_1 B6_1 B7_1 B4_1 -102.2(3) . . . . ?
B3_1 B6_1 B7_1 B4_1 0.0(4) . . . . ?
C2_1 B6_1 B7_1 B10_1 100.7(3) . . . . ?
B9_1 B6_1 B7_1 B10_1 0.2(4) . . . . ?
B11_1 B6_1 B7_1 B10_1 -38.0(3) . . . . ?
B3_1 B6_1 B7_1 B10_1 64.3(4) . . . . ?
C2_1 B6_1 B7_1 B11_1 138.7(3) . . . . ?
B9_1 B6_1 B7_1 B11_1 38.1(3) . . . . ?
B3_1 B6_1 B7_1 B11_1 102.3(3) . . . . ?
B9_2 C1_1 B8_1 B5_1 108.5(4) . . . . ?
B3_1 C1_1 B8_1 B5_1 -38.8(3) . . . . ?
B4_1 C1_1 B8_1 B5_1 -138.7(3) . . . . ?
C2_1 C1_1 B8_1 B5_1 -101.3(3) . . . . ?
B9_2 C1_1 B8_1 B10_1 -150.4(3) . . . . ?
B3_1 C1_1 B8_1 B10_1 62.3(4) . . . . ?
B5_1 C1_1 B8_1 B10_1 101.1(4) . . . . ?
B4_1 C1_1 B8_1 B10_1 -37.6(3) . . . . ?
C2_1 C1_1 B8_1 B10_1 -0.2(4) . . . . ?
B9_2 C1_1 B8_1 B12_1 146.3(3) . . . . ?
B3_1 C1_1 B8_1 B12_1 -1.0(4) . . . . ?
B5_1 C1_1 B8_1 B12_1 37.8(3) . . . . ?
B4_1 C1_1 B8_1 B12_1 -100.9(3) . . . . ?
C2_1 C1_1 B8_1 B12_1 -63.4(4) . . . . ?
B9_2 C1_1 B8_1 B4_1 -112.8(4) . . . . ?
B3_1 C1_1 B8_1 B4_1 99.9(3) . . . . ?
B5_1 C1_1 B8_1 B4_1 138.7(3) . . . . ?
C2_1 C1_1 B8_1 B4_1 37.4(3) . . . . ?
B9_1 B5_1 B8_1 C1_1 100.2(3) . . . . ?
B12_1 B5_1 B8_1 C1_1 137.4(3) . . . . ?
B3_1 B5_1 B8_1 C1_1 35.6(3) . . . . ?
C1_1 B5_1 B8_1 B10_1 -100.0(3) . . . . ?
B9_1 B5_1 B8_1 B10_1 0.2(4) . . . . ?
B12_1 B5_1 B8_1 B10_1 37.5(3) . . . . ?
B3_1 B5_1 B8_1 B10_1 -64.4(4) . . . . ?
C1_1 B5_1 B8_1 B12_1 -137.4(3) . . . . ?
B9_1 B5_1 B8_1 B12_1 -37.3(3) . . . . ?
B3_1 B5_1 B8_1 B12_1 -101.8(3) . . . . ?
C1_1 B5_1 B8_1 B4_1 -36.1(3) . . . . ?
B9_1 B5_1 B8_1 B4_1 64.0(4) . . . . ?
B12_1 B5_1 B8_1 B4_1 101.3(3) . . . . ?
B3_1 B5_1 B8_1 B4_1 -0.5(4) . . . . ?
C2_1 B4_1 B8_1 C1_1 -40.0(3) . . . . ?
B7_1 B4_1 B8_1 C1_1 -102.0(3) . . . . ?
B10_1 B4_1 B8_1 C1_1 -138.1(3) . . . . ?
C2_1 B4_1 B8_1 B5_1 -3.7(4) . . . . ?
C1_1 B4_1 B8_1 B5_1 36.3(3) . . . . ?
B7_1 B4_1 B8_1 B5_1 -65.8(4) . . . . ?
B10_1 B4_1 B8_1 B5_1 -101.8(3) . . . . ?
C2_1 B4_1 B8_1 B10_1 98.1(3) . . . . ?
C1_1 B4_1 B8_1 B10_1 138.1(3) . . . . ?
B7_1 B4_1 B8_1 B10_1 36.1(3) . . . . ?
C2_1 B4_1 B8_1 B12_1 59.5(4) . . . . ?
C1_1 B4_1 B8_1 B12_1 99.5(3) . . . . ?
B7_1 B4_1 B8_1 B12_1 -2.6(4) . . . . ?
B10_1 B4_1 B8_1 B12_1 -38.6(3) . . . . ?
C1_1 B5_1 B9_1 B12_1 100.4(3) . . . . ?
B8_1 B5_1 B9_1 B12_1 37.5(3) . . . . ?
B3_1 B5_1 B9_1 B12_1 136.6(3) . . . . ?
C1_1 B5_1 B9_1 B6_1 -0.2(4) . . . . ?
B8_1 B5_1 B9_1 B6_1 -63.1(4) . . . . ?
B12_1 B5_1 B9_1 B6_1 -100.6(4) . . . . ?
B3_1 B5_1 B9_1 B6_1 36.0(3) . . . . ?
C1_1 B5_1 B9_1 B11_1 63.0(4) . . . . ?
B8_1 B5_1 B9_1 B11_1 0.2(4) . . . . ?
B12_1 B5_1 B9_1 B11_1 -37.4(3) . . . . ?
B3_1 B5_1 B9_1 B11_1 99.2(3) . . . . ?
C1_1 B5_1 B9_1 B3_1 -36.2(3) . . . . ?
B8_1 B5_1 B9_1 B3_1 -99.1(3) . . . . ?
B12_1 B5_1 B9_1 B3_1 -136.6(3) . . . . ?
C2_1 B6_1 B9_1 B5_1 0.7(4) . . . . ?
B11_1 B6_1 B9_1 B5_1 100.5(4) . . . . ?
B7_1 B6_1 B9_1 B5_1 62.6(4) . . . . ?
B3_1 B6_1 B9_1 B5_1 -36.0(3) . . . . ?
C2_1 B6_1 B9_1 B12_1 -63.0(4) . . . . ?
B11_1 B6_1 B9_1 B12_1 36.8(3) . . . . ?
B7_1 B6_1 B9_1 B12_1 -1.2(4) . . . . ?
B3_1 B6_1 B9_1 B12_1 -99.7(4) . . . . ?
C2_1 B6_1 B9_1 B11_1 -99.8(3) . . . . ?
B7_1 B6_1 B9_1 B11_1 -37.9(3) . . . . ?
B3_1 B6_1 B9_1 B11_1 -136.5(3) . . . . ?
C2_1 B6_1 B9_1 B3_1 36.7(3) . . . . ?
B11_1 B6_1 B9_1 B3_1 136.5(3) . . . . ?
B7_1 B6_1 B9_1 B3_1 98.6(3) . . . . ?
C1_1 B3_1 B9_1 B5_1 36.5(3) . . . . ?
C2_1 B3_1 B9_1 B5_1 103.5(3) . . . . ?
B6_1 B3_1 B9_1 B5_1 139.7(4) . . . . ?
Li1_6 B3_1 B9_1 B5_1 -115.2(16) . . . . ?
C1_1 B3_1 B9_1 B12_1 -2.1(4) . . . . ?
C2_1 B3_1 B9_1 B12_1 64.9(4) . . . . ?
B5_1 B3_1 B9_1 B12_1 -38.6(3) . . . . ?
B6_1 B3_1 B9_1 B12_1 101.1(4) . . . . ?
Li1_6 B3_1 B9_1 B12_1 -153.8(15) . . . . ?
C1_1 B3_1 B9_1 B6_1 -103.2(3) . . . . ?
C2_1 B3_1 B9_1 B6_1 -36.2(3) . . . . ?
B5_1 B3_1 B9_1 B6_1 -139.7(4) . . . . ?
Li1_6 B3_1 B9_1 B6_1 105.1(16) . . . . ?
C1_1 B3_1 B9_1 B11_1 -64.8(4) . . . . ?
C2_1 B3_1 B9_1 B11_1 2.2(4) . . . . ?
B5_1 B3_1 B9_1 B11_1 -101.3(4) . . . . ?
B6_1 B3_1 B9_1 B11_1 38.4(3) . . . . ?
Li1_6 B3_1 B9_1 B11_1 143.5(15) . . . . ?
C1_1 B8_1 B10_1 B7_1 0.6(4) . . . . ?
B5_1 B8_1 B10_1 B7_1 63.1(4) . . . . ?
B12_1 B8_1 B10_1 B7_1 100.5(4) . . . . ?
B4_1 B8_1 B10_1 B7_1 -36.2(3) . . . . ?
C1_1 B8_1 B10_1 B12_1 -99.9(3) . . . . ?
B5_1 B8_1 B10_1 B12_1 -37.5(3) . . . . ?
B4_1 B8_1 B10_1 B12_1 -136.7(3) . . . . ?
C1_1 B8_1 B10_1 B11_1 -62.9(4) . . . . ?
B5_1 B8_1 B10_1 B11_1 -0.5(4) . . . . ?
B12_1 B8_1 B10_1 B11_1 37.0(3) . . . . ?
B4_1 B8_1 B10_1 B11_1 -99.7(3) . . . . ?
C1_1 B8_1 B10_1 B4_1 36.8(3) . . . . ?
B5_1 B8_1 B10_1 B4_1 99.2(3) . . . . ?
B12_1 B8_1 B10_1 B4_1 136.7(3) . . . . ?
C2_1 B7_1 B10_1 B8_1 -0.8(4) . . . . ?
B4_1 B7_1 B10_1 B8_1 36.6(3) . . . . ?
B11_1 B7_1 B10_1 B8_1 -100.9(4) . . . . ?
B6_1 B7_1 B10_1 B8_1 -63.1(4) . . . . ?
C2_1 B7_1 B10_1 B12_1 63.2(4) . . . . ?
B4_1 B7_1 B10_1 B12_1 100.7(3) . . . . ?
B11_1 B7_1 B10_1 B12_1 -36.9(3) . . . . ?
B6_1 B7_1 B10_1 B12_1 0.9(4) . . . . ?
C2_1 B7_1 B10_1 B11_1 100.1(3) . . . . ?
B4_1 B7_1 B10_1 B11_1 137.5(3) . . . . ?
B6_1 B7_1 B10_1 B11_1 37.8(3) . . . . ?
C2_1 B7_1 B10_1 B4_1 -37.5(3) . . . . ?
B11_1 B7_1 B10_1 B4_1 -137.5(3) . . . . ?
B6_1 B7_1 B10_1 B4_1 -99.8(3) . . . . ?
C2_1 B4_1 B10_1 B8_1 -102.7(3) . . . . ?
C1_1 B4_1 B10_1 B8_1 -36.4(3) . . . . ?
B7_1 B4_1 B10_1 B8_1 -139.4(3) . . . . ?
C2_1 B4_1 B10_1 B7_1 36.7(3) . . . . ?
C1_1 B4_1 B10_1 B7_1 103.0(3) . . . . ?
B8_1 B4_1 B10_1 B7_1 139.4(3) . . . . ?
C2_1 B4_1 B10_1 B12_1 -63.8(4) . . . . ?
C1_1 B4_1 B10_1 B12_1 2.4(4) . . . . ?
B7_1 B4_1 B10_1 B12_1 -100.6(4) . . . . ?
B8_1 B4_1 B10_1 B12_1 38.8(3) . . . . ?
C2_1 B4_1 B10_1 B11_1 -1.0(4) . . . . ?
C1_1 B4_1 B10_1 B11_1 65.3(4) . . . . ?
B7_1 B4_1 B10_1 B11_1 -37.7(3) . . . . ?
B8_1 B4_1 B10_1 B11_1 101.7(4) . . . . ?
C2_1 B6_1 B11_1 B12_1 64.8(4) . . . . ?
B9_1 B6_1 B11_1 B12_1 -36.7(3) . . . . ?
B7_1 B6_1 B11_1 B12_1 100.9(4) . . . . ?
B3_1 B6_1 B11_1 B12_1 2.7(5) . . . . ?
C2_1 B6_1 B11_1 B7_1 -36.1(3) . . . . ?
B9_1 B6_1 B11_1 B7_1 -137.6(4) . . . . ?
B3_1 B6_1 B11_1 B7_1 -98.2(4) . . . . ?
C2_1 B6_1 B11_1 B10_1 1.5(4) . . . . ?
B9_1 B6_1 B11_1 B10_1 -100.0(4) . . . . ?
B7_1 B6_1 B11_1 B10_1 37.6(3) . . . . ?
B3_1 B6_1 B11_1 B10_1 -60.6(4) . . . . ?
C2_1 B6_1 B11_1 B9_1 101.5(4) . . . . ?
B7_1 B6_1 B11_1 B9_1 137.6(4) . . . . ?
B3_1 B6_1 B11_1 B9_1 39.4(3) . . . . ?
C2_1 B7_1 B11_1 B12_1 -64.3(4) . . . . ?
B4_1 B7_1 B11_1 B12_1 -1.5(4) . . . . ?
B10_1 B7_1 B11_1 B12_1 37.1(3) . . . . ?
B6_1 B7_1 B11_1 B12_1 -100.6(3) . . . . ?
C2_1 B7_1 B11_1 B6_1 36.3(3) . . . . ?
B4_1 B7_1 B11_1 B6_1 99.1(3) . . . . ?
B10_1 B7_1 B11_1 B6_1 137.7(3) . . . . ?
C2_1 B7_1 B11_1 B10_1 -101.3(3) . . . . ?
B4_1 B7_1 B11_1 B10_1 -38.6(3) . . . . ?
B6_1 B7_1 B11_1 B10_1 -137.7(3) . . . . ?
C2_1 B7_1 B11_1 B9_1 -1.3(4) . . . . ?
B4_1 B7_1 B11_1 B9_1 61.4(4) . . . . ?
B10_1 B7_1 B11_1 B9_1 100.0(4) . . . . ?
B6_1 B7_1 B11_1 B9_1 -37.7(3) . . . . ?
B8_1 B10_1 B11_1 B12_1 -37.4(3) . . . . ?
B7_1 B10_1 B11_1 B12_1 -138.5(3) . . . . ?
B4_1 B10_1 B11_1 B12_1 -101.1(3) . . . . ?
B8_1 B10_1 B11_1 B6_1 63.4(4) . . . . ?
B7_1 B10_1 B11_1 B6_1 -37.8(3) . . . . ?
B12_1 B10_1 B11_1 B6_1 100.8(3) . . . . ?
B4_1 B10_1 B11_1 B6_1 -0.3(4) . . . . ?
B8_1 B10_1 B11_1 B7_1 101.2(3) . . . . ?
B12_1 B10_1 B11_1 B7_1 138.5(3) . . . . ?
B4_1 B10_1 B11_1 B7_1 37.4(3) . . . . ?
B8_1 B10_1 B11_1 B9_1 0.6(4) . . . . ?
B7_1 B10_1 B11_1 B9_1 -100.6(3) . . . . ?
B12_1 B10_1 B11_1 B9_1 37.9(3) . . . . ?
B4_1 B10_1 B11_1 B9_1 -63.2(4) . . . . ?
B5_1 B9_1 B11_1 B12_1 37.6(3) . . . . ?
B6_1 B9_1 B11_1 B12_1 138.7(3) . . . . ?
B3_1 B9_1 B11_1 B12_1 100.4(4) . . . . ?
B5_1 B9_1 B11_1 B6_1 -101.1(3) . . . . ?
B12_1 B9_1 B11_1 B6_1 -138.7(3) . . . . ?
B3_1 B9_1 B11_1 B6_1 -38.4(3) . . . . ?
B5_1 B9_1 B11_1 B7_1 -63.3(4) . . . . ?
B12_1 B9_1 B11_1 B7_1 -100.9(4) . . . . ?
B6_1 B9_1 B11_1 B7_1 37.8(3) . . . . ?
B3_1 B9_1 B11_1 B7_1 -0.5(5) . . . . ?
B5_1 B9_1 B11_1 B10_1 -0.4(4) . . . . ?
B12_1 B9_1 B11_1 B10_1 -38.1(3) . . . . ?
B6_1 B9_1 B11_1 B10_1 100.7(4) . . . . ?
B3_1 B9_1 B11_1 B10_1 62.3(4) . . . . ?
B5_1 B9_1 B12_1 B11_1 -138.0(3) . . . . ?
B6_1 B9_1 B12_1 B11_1 -36.8(3) . . . . ?
B3_1 B9_1 B12_1 B11_1 -99.7(4) . . . . ?
B6_1 B9_1 B12_1 B5_1 101.2(3) . . . . ?
B11_1 B9_1 B12_1 B5_1 138.0(3) . . . . ?
B3_1 B9_1 B12_1 B5_1 38.3(3) . . . . ?
B5_1 B9_1 B12_1 B10_1 -99.5(3) . . . . ?
B6_1 B9_1 B12_1 B10_1 1.7(4) . . . . ?
B11_1 B9_1 B12_1 B10_1 38.5(3) . . . . ?
B3_1 B9_1 B12_1 B10_1 -61.2(4) . . . . ?
B5_1 B9_1 B12_1 B8_1 -36.7(3) . . . . ?
B6_1 B9_1 B12_1 B8_1 64.4(4) . . . . ?
B11_1 B9_1 B12_1 B8_1 101.2(3) . . . . ?
B3_1 B9_1 B12_1 B8_1 1.6(4) . . . . ?
B6_1 B11_1 B12_1 B9_1 36.7(3) . . . . ?
B7_1 B11_1 B12_1 B9_1 100.2(3) . . . . ?
B10_1 B11_1 B12_1 B9_1 137.1(3) . . . . ?
B6_1 B11_1 B12_1 B5_1 -0.8(5) . . . . ?
B7_1 B11_1 B12_1 B5_1 62.7(4) . . . . ?
B10_1 B11_1 B12_1 B5_1 99.6(4) . . . . ?
B9_1 B11_1 B12_1 B5_1 -37.5(3) . . . . ?
B6_1 B11_1 B12_1 B10_1 -100.4(3) . . . . ?
B7_1 B11_1 B12_1 B10_1 -36.9(3) . . . . ?
B9_1 B11_1 B12_1 B10_1 -137.1(3) . . . . ?
B6_1 B11_1 B12_1 B8_1 -63.6(4) . . . . ?
B7_1 B11_1 B12_1 B8_1 -0.1(4) . . . . ?
B10_1 B11_1 B12_1 B8_1 36.8(3) . . . . ?
B9_1 B11_1 B12_1 B8_1 -100.3(3) . . . . ?
C1_1 B5_1 B12_1 B9_1 -100.8(4) . . . . ?
B8_1 B5_1 B12_1 B9_1 -138.4(3) . . . . ?
B3_1 B5_1 B12_1 B9_1 -39.3(3) . . . . ?
C1_1 B5_1 B12_1 B11_1 -62.9(4) . . . . ?
B8_1 B5_1 B12_1 B11_1 -100.5(4) . . . . ?
B9_1 B5_1 B12_1 B11_1 37.9(3) . . . . ?
B3_1 B5_1 B12_1 B11_1 -1.4(5) . . . . ?
C1_1 B5_1 B12_1 B10_1 0.7(4) . . . . ?
B8_1 B5_1 B12_1 B10_1 -36.9(3) . . . . ?
B9_1 B5_1 B12_1 B10_1 101.5(4) . . . . ?
B3_1 B5_1 B12_1 B10_1 62.2(4) . . . . ?
C1_1 B5_1 B12_1 B8_1 37.6(3) . . . . ?
B9_1 B5_1 B12_1 B8_1 138.4(3) . . . . ?
B3_1 B5_1 B12_1 B8_1 99.1(4) . . . . ?
B8_1 B10_1 B12_1 B9_1 99.9(3) . . . . ?
B7_1 B10_1 B12_1 B9_1 -1.6(4) . . . . ?
B11_1 B10_1 B12_1 B9_1 -38.6(3) . . . . ?
B4_1 B10_1 B12_1 B9_1 61.1(4) . . . . ?
B8_1 B10_1 B12_1 B11_1 138.5(3) . . . . ?
B7_1 B10_1 B12_1 B11_1 37.0(3) . . . . ?
B4_1 B10_1 B12_1 B11_1 99.7(3) . . . . ?
B8_1 B10_1 B12_1 B5_1 36.9(3) . . . . ?
B7_1 B10_1 B12_1 B5_1 -64.7(4) . . . . ?
B11_1 B10_1 B12_1 B5_1 -101.7(3) . . . . ?
B4_1 B10_1 B12_1 B5_1 -2.0(4) . . . . ?
B7_1 B10_1 B12_1 B8_1 -101.5(3) . . . . ?
B11_1 B10_1 B12_1 B8_1 -138.5(3) . . . . ?
B4_1 B10_1 B12_1 B8_1 -38.8(3) . . . . ?
C1_1 B8_1 B12_1 B9_1 -0.4(4) . . . . ?
B5_1 B8_1 B12_1 B9_1 36.9(3) . . . . ?
B10_1 B8_1 B12_1 B9_1 -101.2(4) . . . . ?
B4_1 B8_1 B12_1 B9_1 -62.3(4) . . . . ?
C1_1 B8_1 B12_1 B11_1 63.6(4) . . . . ?
B5_1 B8_1 B12_1 B11_1 100.9(3) . . . . ?
B10_1 B8_1 B12_1 B11_1 -37.2(3) . . . . ?
B4_1 B8_1 B12_1 B11_1 1.7(4) . . . . ?
C1_1 B8_1 B12_1 B5_1 -37.4(3) . . . . ?
B10_1 B8_1 B12_1 B5_1 -138.2(3) . . . . ?
B4_1 B8_1 B12_1 B5_1 -99.3(3) . . . . ?
C1_1 B8_1 B12_1 B10_1 100.8(3) . . . . ?
B5_1 B8_1 B12_1 B10_1 138.2(3) . . . . ?
B4_1 B8_1 B12_1 B10_1 38.9(3) . . . . ?
C10_2 C1_2 C2_2 C3_2 -1.1(7) . . . . ?
C1_2 C2_2 C3_2 C4_2 -0.5(8) . . . . ?
C2_2 C3_2 C4_2 C11_2 0.6(8) . . . . ?
C12_2 C5_2 C6_2 C7_2 0.2(7) . . . . ?
C5_2 C6_2 C7_2 C8_2 0.3(7) . . . . ?
C6_2 C7_2 C8_2 C13_2 0.4(7) . . . . ?
B3_1 C1_1 B9_2 O1_5 -56.1(5) . . . . ?
B5_1 C1_1 B9_2 O1_5 -129.5(3) . . . . ?
B8_1 C1_1 B9_2 O1_5 160.3(3) . . . . ?
B4_1 C1_1 B9_2 O1_5 87.8(4) . . . . ?
C2_1 C1_1 B9_2 O1_5 16.4(5) . . . . ?
B3_1 C1_1 B9_2 C10_2 175.1(3) . . . . ?
B5_1 C1_1 B9_2 C10_2 101.7(4) . . . . ?
B8_1 C1_1 B9_2 C10_2 31.6(5) . . . . ?
B4_1 C1_1 B9_2 C10_2 -41.0(5) . . . . ?
C2_1 C1_1 B9_2 C10_2 -112.3(4) . . . . ?
B3_1 C1_1 B9_2 C13_2 65.4(5) . . . . ?
B5_1 C1_1 B9_2 C13_2 -8.0(5) . . . . ?
B8_1 C1_1 B9_2 C13_2 -78.2(4) . . . . ?
B4_1 C1_1 B9_2 C13_2 -150.7(3) . . . . ?
C2_1 C1_1 B9_2 C13_2 137.9(3) . . . . ?
C2_2 C1_2 C10_2 C11_2 2.5(6) . . . . ?
C2_2 C1_2 C10_2 B9_2 -176.9(4) . . . . ?
O1_5 B9_2 C10_2 C1_2 -62.3(6) . . . . ?
C13_2 B9_2 C10_2 C1_2 -178.7(4) . . . . ?
C1_1 B9_2 C10_2 C1_2 62.5(6) . . . . ?
O1_5 B9_2 C10_2 C11_2 118.2(4) . . . . ?
C13_2 B9_2 C10_2 C11_2 1.8(4) . . . . ?
C1_1 B9_2 C10_2 C11_2 -117.0(4) . . . . ?
C3_2 C4_2 C11_2 C10_2 0.8(7) . . . . ?
C3_2 C4_2 C11_2 C12_2 -178.7(5) . . . . ?
C1_2 C10_2 C11_2 C4_2 -2.4(6) . . . . ?
B9_2 C10_2 C11_2 C4_2 177.2(4) . . . . ?
C1_2 C10_2 C11_2 C12_2 177.2(4) . . . . ?
B9_2 C10_2 C11_2 C12_2 -3.2(4) . . . . ?
C6_2 C5_2 C12_2 C13_2 -1.5(6) . . . . ?
C6_2 C5_2 C12_2 C11_2 175.8(4) . . . . ?
C4_2 C11_2 C12_2 C5_2 5.4(7) . . . . ?
C10_2 C11_2 C12_2 C5_2 -174.2(4) . . . . ?
C4_2 C11_2 C12_2 C13_2 -177.1(4) . . . . ?
C10_2 C11_2 C12_2 C13_2 3.3(5) . . . . ?
C7_2 C8_2 C13_2 C12_2 -1.6(6) . . . . ?
C7_2 C8_2 C13_2 B9_2 -173.4(4) . . . . ?
C5_2 C12_2 C13_2 C8_2 2.2(6) . . . . ?
C11_2 C12_2 C13_2 C8_2 -175.5(4) . . . . ?
C5_2 C12_2 C13_2 B9_2 175.7(4) . . . . ?
C11_2 C12_2 C13_2 B9_2 -2.0(4) . . . . ?
O1_5 B9_2 C13_2 C8_2 51.4(6) . . . . ?
C10_2 B9_2 C13_2 C8_2 172.4(4) . . . . ?
C1_1 B9_2 C13_2 C8_2 -69.4(5) . . . . ?
O1_5 B9_2 C13_2 C12_2 -120.9(4) . . . . ?
C10_2 B9_2 C13_2 C12_2 0.1(4) . . . . ?
C1_1 B9_2 C13_2 C12_2 118.3(4) . . . . ?
C10_3 C1_3 C2_3 C3_3 -1.3(8) . . . . ?
C1_3 C2_3 C3_3 C4_3 0.3(8) . . . . ?
C2_3 C3_3 C4_3 C11_3 -1.1(7) . . . . ?
C12_3 C5_3 C6_3 C7_3 -0.6(8) . . . . ?
C5_3 C6_3 C7_3 C8_3 0.5(8) . . . . ?
C6_3 C7_3 C8_3 C13_3 0.4(7) . . . . ?
B7_1 C2_1 B9_3 O1_4 154.9(3) . . . . ?
B6_1 C2_1 B9_3 O1_4 84.2(4) . . . . ?
B3_1 C2_1 B9_3 O1_4 10.6(5) . . . . ?
B4_1 C2_1 B9_3 O1_4 -134.2(3) . . . . ?
C1_1 C2_1 B9_3 O1_4 -62.3(5) . . . . ?
B7_1 C2_1 B9_3 C13_3 -74.7(4) . . . . ?
B6_1 C2_1 B9_3 C13_3 -145.4(3) . . . . ?
B3_1 C2_1 B9_3 C13_3 141.0(4) . . . . ?
B4_1 C2_1 B9_3 C13_3 -3.8(5) . . . . ?
C1_1 C2_1 B9_3 C13_3 68.1(4) . . . . ?
B7_1 C2_1 B9_3 C10_3 34.6(5) . . . . ?
B6_1 C2_1 B9_3 C10_3 -36.1(5) . . . . ?
B3_1 C2_1 B9_3 C10_3 -109.7(4) . . . . ?
B4_1 C2_1 B9_3 C10_3 105.5(4) . . . . ?
C1_1 C2_1 B9_3 C10_3 177.4(3) . . . . ?
C2_3 C1_3 C10_3 C11_3 2.9(6) . . . . ?
C2_3 C1_3 C10_3 B9_3 171.5(4) . . . . ?
O1_4 B9_3 C10_3 C1_3 -44.7(6) . . . . ?
C13_3 B9_3 C10_3 C1_3 -167.1(4) . . . . ?
C2_1 B9_3 C10_3 C1_3 74.5(5) . . . . ?
O1_4 B9_3 C10_3 C11_3 124.6(4) . . . . ?
C13_3 B9_3 C10_3 C11_3 2.2(4) . . . . ?
C2_1 B9_3 C10_3 C11_3 -116.2(4) . . . . ?
C3_3 C4_3 C11_3 C10_3 2.8(6) . . . . ?
C3_3 C4_3 C11_3 C12_3 -171.1(4) . . . . ?
C1_3 C10_3 C11_3 C4_3 -3.7(6) . . . . ?
B9_3 C10_3 C11_3 C4_3 -174.7(4) . . . . ?
C1_3 C10_3 C11_3 C12_3 171.1(4) . . . . ?
B9_3 C10_3 C11_3 C12_3 0.1(4) . . . . ?
C6_3 C5_3 C12_3 C13_3 -0.3(7) . . . . ?
C6_3 C5_3 C12_3 C11_3 175.5(4) . . . . ?
C4_3 C11_3 C12_3 C5_3 -4.6(7) . . . . ?
C10_3 C11_3 C12_3 C5_3 -179.1(4) . . . . ?
C4_3 C11_3 C12_3 C13_3 171.5(4) . . . . ?
C10_3 C11_3 C12_3 C13_3 -2.9(5) . . . . ?
C7_3 C8_3 C13_3 C12_3 -1.2(6) . . . . ?
C7_3 C8_3 C13_3 B9_3 179.2(4) . . . . ?
C5_3 C12_3 C13_3 C8_3 1.1(6) . . . . ?
C11_3 C12_3 C13_3 C8_3 -175.3(3) . . . . ?
C5_3 C12_3 C13_3 B9_3 -179.2(4) . . . . ?
C11_3 C12_3 C13_3 B9_3 4.4(4) . . . . ?
O1_4 B9_3 C13_3 C8_3 58.8(6) . . . . ?
C10_3 B9_3 C13_3 C8_3 175.7(4) . . . . ?
C2_1 B9_3 C13_3 C8_3 -66.8(5) . . . . ?
O1_4 B9_3 C13_3 C12_3 -120.8(4) . . . . ?
C10_3 B9_3 C13_3 C12_3 -3.9(4) . . . . ?
C2_1 B9_3 C13_3 C12_3 113.6(4) . . . . ?
C13_3 B9_3 O1_4 C2_4 55.2(5) . . . . ?
C10_3 B9_3 O1_4 C2_4 -55.3(5) . . . . ?
C2_1 B9_3 O1_4 C2_4 -176.8(4) . . . . ?
C13_3 B9_3 O1_4 Li1_6 -91.8(5) . . . . ?
C10_3 B9_3 O1_4 Li1_6 157.8(4) . . . . ?
C2_1 B9_3 O1_4 Li1_6 36.3(5) . . . . ?
B9_3 O1_4 C2_4 C3B_4 142.7(9) . . . . ?
Li1_6 O1_4 C2_4 C3B_4 -69.0(10) . . . . ?
B9_3 O1_4 C2_4 C3A_4 118.3(6) . . . . ?
Li1_6 O1_4 C2_4 C3A_4 -93.4(6) . . . . ?
B9_3 O1_4 C2_4 Li1_6 -148.3(6) . . . . ?
O1_4 C2_4 C3A_4 C4A_4 159.8(5) . . . . ?
Li1_6 C2_4 C3A_4 C4A_4 121.9(5) . . . . ?
C2_4 C3A_4 C4A_4 C5A_4 178.6(7) . . . . ?
C3A_4 C4A_4 C5A_4 Br6A_4 72.6(9) . . . . ?
O1_4 C2_4 C3B_4 C4B_4 -139.4(15) . . . . ?
Li1_6 C2_4 C3B_4 C4B_4 -173.5(16) . . . . ?
C2_4 C3B_4 C4B_4 C5B_4 -123.6(18) . . . . ?
C3B_4 C4B_4 C5B_4 Br6B_4 -89.1(13) . . . . ?
C10_2 B9_2 O1_5 C2_5 -43.5(5) . . . . ?
C13_2 B9_2 O1_5 C2_5 66.3(5) . . . . ?
C1_1 B9_2 O1_5 C2_5 -170.2(3) . . . . ?
C10_2 B9_2 O1_5 Li1_6 172.7(3) . . . . ?
C13_2 B9_2 O1_5 Li1_6 -77.5(4) . . . . ?
C1_1 B9_2 O1_5 Li1_6 46.1(4) . . . . ?
B9_2 O1_5 C2_5 C3_5 177.1(4) . . . . ?
Li1_6 O1_5 C2_5 C3_5 -40.5(5) . . . . ?
O1_5 C2_5 C3_5 C4_5 177.3(4) . . . . ?
C2_5 C3_5 C4_5 C5_5 177.2(5) . . . . ?
C3_5 C4_5 C5_5 Br6A_5 71.5(6) . . . . ?
C2_4 O1_4 Li1_6 O1_10 48.7(15) . . . . ?
B9_3 O1_4 Li1_6 O1_10 -164.6(14) . . . . ?
C2_4 O1_4 Li1_6 O1_5 -105.0(4) . . . . ?
B9_3 O1_4 Li1_6 O1_5 41.6(5) . . . . ?
C2_4 O1_4 Li1_6 O1_9 54.5(18) . . . . ?
B9_3 O1_4 Li1_6 O1_9 -158.8(18) . . . . ?
B9_3 O1_4 Li1_6 C2_4 146.7(6) . . . . ?
C2_4 O1_4 Li1_6 B3_1 168.4(4) . . . . ?
B9_3 O1_4 Li1_6 B3_1 -44.9(4) . . . . ?
C2_5 O1_5 Li1_6 O1_4 112.6(4) . . . . ?
B9_2 O1_5 Li1_6 O1_4 -105.0(4) . . . . ?
C2_5 O1_5 Li1_6 O1_10 -41.7(13) . . . . ?
B9_2 O1_5 Li1_6 O1_10 100.7(12) . . . . ?
C2_5 O1_5 Li1_6 O1_9 -46.2(18) . . . . ?
B9_2 O1_5 Li1_6 O1_9 96.2(18) . . . . ?
C2_5 O1_5 Li1_6 C2_4 84.2(4) . . . . ?
B9_2 O1_5 Li1_6 C2_4 -133.4(3) . . . . ?
C2_5 O1_5 Li1_6 B3_1 -166.0(3) . . . . ?
B9_2 O1_5 Li1_6 B3_1 -23.6(3) . . . . ?
C4_14 O1_14 C1_14 C2_14 15.2(7) . . . . ?
Li2_6 O1_14 C1_14 C2_14 -175.3(6) . . . . ?
O1_14 C1_14 C2_14 C3_14 -28.8(6) . . . . ?
C1_14 C2_14 C3_14 C4_14 31.7(8) . . . . ?
C2_14 C3_14 C4_14 O1_14 -23.9(10) . . . . ?
C1_14 O1_14 C4_14 C3_14 5.5(10) . . . . ?
Li2_6 O1_14 C4_14 C3_14 -165.1(7) . . . . ?
C4_12 O1_12 C1_12 C2_12 13(2) . . . . ?
Li2_6 O1_12 C1_12 C2_12 -160.2(11) . . . . ?
O1_12 C1_12 C2_12 C3_12 -29.6(15) . . . . ?
C1_12 C2_12 C3_12 C4_12 33(2) . . . . ?
C1_12 O1_12 C4_12 C3_12 6(3) . . . . ?
Li2_6 O1_12 C4_12 C3_12 -179.1(13) . . . . ?
C2_12 C3_12 C4_12 O1_12 -25(2) . . . . ?
C4_13 O1_13 C1_13 C2_13 38(3) . . . . ?
Li2_6 O1_13 C1_13 C2_13 -131.4(17) . . . . ?
O1_13 C1_13 C2_13 C3_13 -18(3) . . . . ?
C1_13 C2_13 C3_13 C4_13 -7(2) . . . . ?
C1_13 O1_13 C4_13 C3_13 -41.7(19) . . . . ?
Li2_6 O1_13 C4_13 C3_13 127.9(12) . . . . ?
C2_13 C3_13 C4_13 O1_13 30.6(15) . . . . ?
C4_16 O1_16 C1_16 C2_16 -9(4) . . . . ?
Li2_6 O1_16 C1_16 C2_16 161(3) . . . . ?
O1_16 C1_16 C2_16 C3_16 21(3) . . . . ?
C1_16 C2_16 C3_16 C4_16 -26.7(19) . . . . ?
C1_16 O1_16 C4_16 C3_16 -8(4) . . . . ?
Li2_6 O1_16 C4_16 C3_16 -178(3) . . . . ?
C2_16 C3_16 C4_16 O1_16 22(2) . . . . ?
C4_17 O1_17 C1_17 C2_17 16(4) . . . . ?
Li2_6 O1_17 C1_17 C2_17 178(3) . . . . ?
O1_17 C1_17 C2_17 C3_17 -25(3) . . . . ?
C1_17 C2_17 C3_17 C4_17 27(2) . . . . ?
C2_17 C3_17 C4_17 O1_17 -19(3) . . . . ?
C1_17 O1_17 C4_17 C3_17 1(4) . . . . ?
Li2_6 O1_17 C4_17 C3_17 -160(3) . . . . ?
O1_12 Li2_6 O1_18 C4_18 -168.7(18) . . . . ?
O1_16 Li2_6 O1_18 C4_18 -48(3) . . . . ?
O1_14 Li2_6 O1_18 C4_18 72(2) . . . . ?
O1_12 Li2_6 O1_18 C1_18 10(3) . . . . ?
O1_16 Li2_6 O1_18 C1_18 130(3) . . . . ?
O1_14 Li2_6 O1_18 C1_18 -110(3) . . . . ?
C4_18 O1_18 C1_18 C2_18 -14(3) . . . . ?
Li2_6 O1_18 C1_18 C2_18 167(2) . . . . ?
O1_18 C1_18 C2_18 C3_18 31(2) . . . . ?
C1_18 C2_18 C3_18 C4_18 -33(2) . . . . ?
C1_18 O1_18 C4_18 C3_18 -7(3) . . . . ?
Li2_6 O1_18 C4_18 C3_18 172.1(19) . . . . ?
C2_18 C3_18 C4_18 O1_18 26(2) . . . . ?
C4_19 O1_19 C1_19 C2_19 -36(6) . . . . ?
Li2_6 O1_19 C1_19 C2_19 162(4) . . . . ?
O1_19 C1_19 C2_19 C3_19 7(5) . . . . ?
C1_19 C2_19 C3_19 C4_19 19(4) . . . . ?
C1_19 O1_19 C4_19 C3_19 48(6) . . . . ?
Li2_6 O1_19 C4_19 C3_19 -155(5) . . . . ?
C2_19 C3_19 C4_19 O1_19 -36(4) . . . . ?
C4_9 O1_9 C1_9 C2_9 28(3) . . . . ?
Li1_6 O1_9 C1_9 C2_9 -151(3) . . . . ?
O1_9 C1_9 C2_9 C3_9 -34(3) . . . . ?
C1_9 C2_9 C3_9 C4_9 26(2) . . . . ?
C1_9 O1_9 C4_9 C3_9 -11(4) . . . . ?
Li1_6 O1_9 C4_9 C3_9 167(3) . . . . ?
C2_9 C3_9 C4_9 O1_9 -10(3) . . . . ?
O1_4 Li1_6 O1_10 C4_10 51(3) . . . . ?
O1_5 Li1_6 O1_10 C4_10 -160(2) . . . . ?
C2_4 Li1_6 O1_10 C4_10 72(3) . . . . ?
B3_1 Li1_6 O1_10 C4_10 -50(3) . . . . ?
O1_4 Li1_6 O1_10 C1_10 -135.7(18) . . . . ?
O1_5 Li1_6 O1_10 C1_10 13(3) . . . . ?
C2_4 Li1_6 O1_10 C1_10 -115(2) . . . . ?
B3_1 Li1_6 O1_10 C1_10 123.0(19) . . . . ?
C4_10 O1_10 C1_10 C2_10 31(2) . . . . ?
Li1_6 O1_10 C1_10 C2_10 -143.5(19) . . . . ?
O1_10 C1_10 C2_10 C3_10 -10.3(19) . . . . ?
C1_10 C2_10 C3_10 C4_10 -12.2(17) . . . . ?
C1_10 O1_10 C4_10 C3_10 -40(2) . . . . ?
Li1_6 O1_10 C4_10 C3_10 134(2) . . . . ?
C2_10 C3_10 C4_10 O1_10 32(2) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 0 -1 0.1314
2 0 1 0.1070
0 0 -1 0.0666
0 0 1 0.0534
0 -1 -2 0.0627
0 1 2 0.0519
0 -1 2 0.0642
0 1 -2 0.0601
1 0 -1 0.0915
1 1 -2 0.0801

loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.9999 0.0028 -0.9977 0.1140 0.2841 -0.0138
1.9999 -0.0028 0.9977 -0.1140 -0.2841 0.0138
-0.0002 0.0004 -0.9999 0.0023 0.0069 0.0400
0.0002 -0.0004 0.9999 -0.0023 -0.0069 -0.0400
-0.0015 -0.9982 -2.0006 0.0964 -0.0230 0.0809
0.0015 0.9982 2.0006 -0.0964 0.0230 -0.0809
-0.0007 -0.9997 1.9991 0.0874 -0.0504 -0.0789
0.0007 0.9997 -1.9991 -0.0874 0.0504 0.0789
0.9997 -0.0008 -1.0010 -0.0536 -0.1317 0.0669
1.0006 0.9985 -2.0002 -0.1432 -0.0882 0.1058

####################################################################### 
# 
# 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_9-4-bromobutoxy-9-borafluorene
_database_code_depnum_ccdc_archive 'CCDC 2216649'
loop_
_audit_author_name
_audit_author_address
'Johannes Krebs'
;Julius Maximilians Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2022-10-31 deposited with the CCDC.	2022-11-16 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_9-4-bromobutoxy-9-borafluorene 
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low . 0.947 Why?
RESPONSE: A orthorhombic strategy was used for a monoclinic sample due to 
the beta angle being very close to 90\%.
Unfortunately, more crystals of this sample are not available anymore. 
The quality of the data  still is excellent and allows the unambiguous 
identification of a targeted compound.
;

_audit_creation_method           'CIF-fill 1.3n (K.Radacki, 2005-22)'
_audit_creation_date             2022-10-26
_shelx_SHELXL_version_number     2016/6
_chemical_formula_moiety         'C16 H16 B Br O'
_chemical_formula_sum            'C16 H16 B Br O'
_chemical_formula_weight         315.01
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 '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                   16.3598(3)
_cell_length_b                   5.11900(10)
_cell_length_c                   16.5080(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.050(2)
_cell_angle_gamma                90
_cell_volume                     1382.48(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4914
_cell_measurement_theta_min      2.7030
_cell_measurement_theta_max      73.6470

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    3.933
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.741
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.42.67a (Rigaku Oxford Diffraction, 2022) 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_crystal_preparation       
;
 Crystalls were grown from saturated solution. For data collection the 
 crystal was immersed in a film of perfluoropolyether oil, mounted on a 
 polyimide loop and transferred to stream of cold nitrogen (Oxford Cryostream 
 800).
;
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 2 0.0058
-1 0 -2 0.0281
0 1 -2 0.0994
0 -1 2 0.0604
2 0 -1 0.0189
-2 0 1 0.0097

_shelx_estimated_absorpt_T_min   0.492
_shelx_estimated_absorpt_T_max   0.891
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet-R X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-R'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_details      
;
 List of Runs (angles in degrees, time in seconds):
 --------------------------------------------------------------------------
  1  ω     21.00  86.00   0.50    0.21    --   60.13-127.00-134.00  130
  2  ω    -87.00 -37.00   0.50    0.21    --  -61.53 127.00 -59.00  100
  3  ω    -57.00 -26.00   0.50    0.21    --  -71.58 127.00 -59.00   62
  4  ω     63.00  96.00   0.50    0.21    --   73.47-127.00-134.00   66
  5  ω    -89.00 -64.00   0.50    0.21    --  -76.27 127.00 -59.00   50
  6  ω     44.00  69.00   0.50    0.21    --   80.37-127.00-134.00   50
  7  ω    -36.00 -11.00   0.50    0.21    --  -14.00 121.00 -78.64   50
  8  ω     58.00  83.00   0.50    0.21    --   42.00  52.00 -33.43   50
  9  ω    -95.00 -70.00   0.50    0.21    --  -50.00 -51.00 -61.60   50
 10  ω   -114.00 -88.00   0.50    0.21    --  -70.00 -59.00 130.58   52
 11  ω   -112.00 -86.00   0.50    0.21    --  -70.00 -56.00 -71.70   52
 12  ω   -119.00 -93.00   0.50    0.21    --  -79.50 -63.00-132.38   52
 13  ω   -122.00 -97.00   0.50    0.21    --  -79.50 -65.00 -58.37   50
 14  ω   -123.00 -98.00   0.50    0.21    --  -79.50 -63.00 -93.67   50
 15  ω     49.00  92.00   0.50    0.21    --   80.37-112.00  60.00   86
 16  ω     44.00  72.00   0.50    0.21    --   80.37 -95.00 120.00   56
 17  ω    102.00 128.00   0.50    0.21    --   83.50  41.00  80.02   52
 18  ω     98.00 124.00   0.50    0.21    --   83.50  59.00  36.85   52
 19  ω    101.00 126.00   0.50    0.21    --   83.50 117.00  31.22   50
 20  ω     99.00 124.00   0.50    0.21    --   83.50 128.00  91.79   50
 21  ω     39.00  65.00   0.50    0.21    --   83.50-133.00  37.48   52
 22  ω     47.00  72.00   0.50    0.21    --   83.50 -82.00 121.34   50
 23  ω     98.00 124.00   0.50    0.21    --   83.50  42.00 -99.39   52
 24  ω     99.00 124.00   0.50    0.21    --   83.50  52.00 -17.25   50
 25  ω     58.00  92.00   0.50    0.21    --   83.50-115.00  26.41   68
 26  ω     49.00  80.00   0.50    0.21    --   83.50 -83.00 158.25   62
;
_diffrn_orient_matrix_type       
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      0.0493455000
_diffrn_orient_matrix_UB_12      -0.2537368000
_diffrn_orient_matrix_UB_13      -0.0118053000
_diffrn_orient_matrix_UB_21      -0.0113097000
_diffrn_orient_matrix_UB_22      0.0220805000
_diffrn_orient_matrix_UB_23      -0.0923747000
_diffrn_orient_matrix_UB_31      0.0793953000
_diffrn_orient_matrix_UB_32      0.1604659000
_diffrn_orient_matrix_UB_33      -0.0057423000
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            8247
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_av_R_equivalents  0.0169
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.701
_diffrn_reflns_theta_max         74.935
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measured_fraction_theta_full 0.947
_diffrn_reflns_Laue_measured_fraction_max 0.916
_diffrn_reflns_Laue_measured_fraction_full 0.947
_diffrn_reflns_point_group_measured_fraction_max 0.916
_diffrn_reflns_point_group_measured_fraction_full 0.947
_reflns_number_total             2619
_reflns_number_gt                2409
_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 1.171.42.67a (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.67a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.67a (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2016/6 (Sheldrick, 2016)'

_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)+(0.0314P)²+0.9456P] where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2619
_refine_ls_number_parameters     172
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0262
_refine_ls_R_factor_gt           0.0237
_refine_ls_wR_factor_ref         0.0643
_refine_ls_wR_factor_gt          0.0633
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.055
_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_
_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 0.25837(12) 0.9035(4) 0.53967(12) 0.0219(4) Uani 1 1 d . . . . .
H1 H 0.299232 1.007960 0.564654 0.026 Uiso 1 1 calc R U . . .
C2 C 0.23718(12) 0.9475(4) 0.45874(12) 0.0245(4) Uani 1 1 d . . . . .
H2 H 0.263399 1.082639 0.429076 0.029 Uiso 1 1 calc R U . . .
C3 C 0.17803(12) 0.7948(4) 0.42164(12) 0.0254(4) Uani 1 1 d . . . . .
H3 H 0.164475 0.824745 0.366447 0.031 Uiso 1 1 calc R U . . .
C4 C 0.13825(12) 0.5976(4) 0.46449(12) 0.0227(4) Uani 1 1 d . . . . .
H4 H 0.097628 0.493437 0.438992 0.027 Uiso 1 1 calc R U . . .
C5 C 0.06249(11) 0.1798(4) 0.58628(12) 0.0214(4) Uani 1 1 d . . . . .
H5 H 0.037273 0.170802 0.534496 0.026 Uiso 1 1 calc R U . . .
C6 C 0.03876(11) 0.0102(4) 0.64824(12) 0.0228(4) Uani 1 1 d . . . . .
H6 H -0.002829 -0.115250 0.638257 0.027 Uiso 1 1 calc R U . . .
C7 C 0.07502(12) 0.0224(4) 0.72413(12) 0.0221(4) Uani 1 1 d . . . . .
H7 H 0.058497 -0.094859 0.765621 0.026 Uiso 1 1 calc R U . . .
C8 C 0.13603(11) 0.2078(4) 0.73945(11) 0.0199(4) Uani 1 1 d . . . . .
H8 H 0.160845 0.216579 0.791425 0.024 Uiso 1 1 calc R U . . .
B9 B 0.22497(13) 0.6058(4) 0.67383(13) 0.0191(4) Uani 1 1 d . . . . .
C10 C 0.21992(11) 0.7077(4) 0.58369(11) 0.0189(4) Uani 1 1 d . . . . .
C11 C 0.15897(11) 0.5558(4) 0.54515(11) 0.0186(4) Uani 1 1 d . . . . .
C12 C 0.12322(11) 0.3608(3) 0.60154(11) 0.0185(4) Uani 1 1 d . . . . .
C13 C 0.16031(11) 0.3788(3) 0.67882(11) 0.0186(4) Uani 1 1 d . . . . .
Br19 Br 0.56201(2) 0.88369(4) 0.90776(2) 0.02463(8) Uani 1 1 d . . . . .
O14 O 0.27276(8) 0.6759(3) 0.73674(8) 0.0200(3) Uani 1 1 d . . . . .
C15 C 0.33141(11) 0.8850(4) 0.73067(12) 0.0212(4) Uani 1 1 d . . . . .
H15A H 0.303021 1.052598 0.720398 0.025 Uiso 1 1 calc R U . . .
H15B H 0.369485 0.851511 0.685264 0.025 Uiso 1 1 calc R U . . .
C16 C 0.37833(12) 0.8991(3) 0.81003(12) 0.0199(4) Uani 1 1 d . . . . .
H16A H 0.418599 1.043168 0.807193 0.024 Uiso 1 1 calc R U . . .
H16B H 0.339858 0.938175 0.854666 0.024 Uiso 1 1 calc R U . . .
C17 C 0.42256(12) 0.6453(4) 0.82810(12) 0.0214(4) Uani 1 1 d . . . . .
H17A H 0.382247 0.501027 0.828135 0.026 Uiso 1 1 calc R U . . .
H17B H 0.462154 0.610615 0.784074 0.026 Uiso 1 1 calc R U . . .
C18 C 0.46773(12) 0.6442(4) 0.90822(12) 0.0241(4) Uani 1 1 d . . . . .
H18A H 0.487011 0.464772 0.919911 0.029 Uiso 1 1 calc R U . . .
H18B H 0.429663 0.696080 0.951934 0.029 Uiso 1 1 calc R U . . .


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 C10 1.389(3) . ?
C1 C2 1.398(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.386(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.394(3) . ?
C3 H3 0.9500 . ?
C4 C11 1.390(3) . ?
C4 H4 0.9500 . ?
C5 C12 1.381(3) . ?
C5 C6 1.397(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.387(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.400(3) . ?
C7 H7 0.9500 . ?
C8 C13 1.388(3) . ?
C8 H8 0.9500 . ?
B9 O14 1.348(3) . ?
B9 C13 1.574(3) . ?
B9 C10 1.579(3) . ?
C10 C11 1.415(3) . ?
C11 C12 1.486(3) . ?
C12 C13 1.415(3) . ?
Br19 C18 1.970(2) . ?
O14 C15 1.441(2) . ?
C15 C16 1.519(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.517(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.514(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?

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
C10 C1 C2 120.28(18) . . ?
C10 C1 H1 119.9 . . ?
C2 C1 H1 119.9 . . ?
C3 C2 C1 120.24(19) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C2 C3 C4 120.68(18) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C11 C4 C3 118.92(18) . . ?
C11 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C12 C5 C6 118.92(18) . . ?
C12 C5 H5 120.5 . . ?
C6 C5 H5 120.5 . . ?
C7 C6 C5 120.98(18) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C6 C7 C8 119.84(19) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
C13 C8 C7 120.11(17) . . ?
C13 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
O14 B9 C13 123.07(18) . . ?
O14 B9 C10 131.92(18) . . ?
C13 B9 C10 104.99(16) . . ?
C1 C10 C11 118.72(17) . . ?
C1 C10 B9 135.08(17) . . ?
C11 C10 B9 106.18(16) . . ?
C4 C11 C10 121.16(18) . . ?
C4 C11 C12 127.42(18) . . ?
C10 C11 C12 111.42(16) . . ?
C5 C12 C13 121.04(18) . . ?
C5 C12 C11 128.32(17) . . ?
C13 C12 C11 110.63(16) . . ?
C8 C13 C12 119.10(17) . . ?
C8 C13 B9 134.13(17) . . ?
C12 C13 B9 106.77(16) . . ?
B9 O14 C15 122.00(15) . . ?
O14 C15 C16 108.13(15) . . ?
O14 C15 H15A 110.1 . . ?
C16 C15 H15A 110.1 . . ?
O14 C15 H15B 110.1 . . ?
C16 C15 H15B 110.1 . . ?
H15A C15 H15B 108.4 . . ?
C17 C16 C15 111.69(15) . . ?
C17 C16 H16A 109.3 . . ?
C15 C16 H16A 109.3 . . ?
C17 C16 H16B 109.3 . . ?
C15 C16 H16B 109.3 . . ?
H16A C16 H16B 107.9 . . ?
C18 C17 C16 114.03(16) . . ?
C18 C17 H17A 108.7 . . ?
C16 C17 H17A 108.7 . . ?
C18 C17 H17B 108.7 . . ?
C16 C17 H17B 108.7 . . ?
H17A C17 H17B 107.6 . . ?
C17 C18 Br19 112.07(13) . . ?
C17 C18 H18A 109.2 . . ?
Br19 C18 H18A 109.2 . . ?
C17 C18 H18B 109.2 . . ?
Br19 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?

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
C10 C1 C2 C3 -0.5(3) . . . . ?
C1 C2 C3 C4 0.7(3) . . . . ?
C2 C3 C4 C11 -0.2(3) . . . . ?
C12 C5 C6 C7 0.2(3) . . . . ?
C5 C6 C7 C8 0.4(3) . . . . ?
C6 C7 C8 C13 -0.1(3) . . . . ?
C2 C1 C10 C11 -0.3(3) . . . . ?
C2 C1 C10 B9 -178.1(2) . . . . ?
O14 B9 C10 C1 -3.2(4) . . . . ?
C13 B9 C10 C1 178.7(2) . . . . ?
O14 B9 C10 C11 178.8(2) . . . . ?
C13 B9 C10 C11 0.72(19) . . . . ?
C3 C4 C11 C10 -0.6(3) . . . . ?
C3 C4 C11 C12 178.83(18) . . . . ?
C1 C10 C11 C4 0.9(3) . . . . ?
B9 C10 C11 C4 179.27(17) . . . . ?
C1 C10 C11 C12 -178.66(16) . . . . ?
B9 C10 C11 C12 -0.3(2) . . . . ?
C6 C5 C12 C13 -1.0(3) . . . . ?
C6 C5 C12 C11 178.90(18) . . . . ?
C4 C11 C12 C5 0.2(3) . . . . ?
C10 C11 C12 C5 179.76(18) . . . . ?
C4 C11 C12 C13 -179.84(18) . . . . ?
C10 C11 C12 C13 -0.3(2) . . . . ?
C7 C8 C13 C12 -0.7(3) . . . . ?
C7 C8 C13 B9 -179.93(19) . . . . ?
C5 C12 C13 C8 1.3(3) . . . . ?
C11 C12 C13 C8 -178.68(16) . . . . ?
C5 C12 C13 B9 -179.30(17) . . . . ?
C11 C12 C13 B9 0.8(2) . . . . ?
O14 B9 C13 C8 0.1(3) . . . . ?
C10 B9 C13 C8 178.43(19) . . . . ?
O14 B9 C13 C12 -179.25(17) . . . . ?
C10 B9 C13 C12 -0.91(19) . . . . ?
C13 B9 O14 C15 -179.85(16) . . . . ?
C10 B9 O14 C15 2.3(3) . . . . ?
B9 O14 C15 C16 -176.18(16) . . . . ?
O14 C15 C16 C17 59.5(2) . . . . ?
C15 C16 C17 C18 -177.71(16) . . . . ?
C16 C17 C18 Br19 -68.3(2) . . . . ?



_chemical_name_systematic        9-(4-bromobutoxy)-9-borafluorene
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichloromethane'
####################################################################### 
# 
# 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_1-MeS-2-Me2S-9-borafluorene-1-2-C2B10H10
_database_code_depnum_ccdc_archive 'CCDC 2216648'
loop_
_audit_author_name
_audit_author_address
'Johannes Krebs'
;Julius Maximilians Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2022-11-02 deposited with the CCDC.	2022-11-16 downloaded from the CCDC.
;


loop_
_audit_author_email
johannes.krebs@uni-wuerzburg.de
alexandra.friedrich1@uni-wuerzburg.de
todd.marder@uni-wuerzburg.de


_audit_creation_method           'CIF-fill 1.3n (K.Radacki, 2005-22)'
_audit_creation_date             2022-10-25
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'C17 H27 B11 S2'
_chemical_formula_sum            'C17 H27 B11 S2'
_chemical_formula_weight         414.41
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 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                   13.0013(3)
_cell_length_b                   19.0378(4)
_cell_length_c                   8.8640(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.062(2)
_cell_angle_gamma                90
_cell_volume                     2190.85(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    12531
_cell_measurement_theta_min      3.3990
_cell_measurement_theta_max      74.5160

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.339
_exptl_crystal_size_mid          0.042
_exptl_crystal_size_min          0.021
_exptl_absorpt_coefficient_mu    2.180
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.88469
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.42.30a (Rigaku Oxford Diffraction, 2021) Empirical 
 absorption correction using spherical harmonics, implemented in SCALE3 
 ABSPACK scaling algorithm.
;
_exptl_crystal_preparation       
;
 Crystals were grown from saturated solution. For data collection the 
 crystal was immersed in a film of perfluoropolyether oil, mounted on a 
 polyimide loop and transferred to stream of cold nitrogen (Oxford Cryostream 
 800).
;
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 0 0.0103
0 0 2 0.1275
0 0 -2 0.2182
-1 -1 0 0.0110
1 1 0 0.0267
1 -1 0 0.0281

_shelx_estimated_absorpt_T_min   0.525
_shelx_estimated_absorpt_T_max   0.956
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet-R X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-R'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_details      
;
 List of Runs (angles in degrees, time in seconds):
 --------------------------------------------------------------------------
  1  ω    -99.00 -64.00   0.50    1.32    --  -50.00 -49.00  32.75   70
  2  ω     63.00 100.00   0.50    1.32    --   50.00  45.00 136.24   74
  3  ω   -105.00 -65.00   0.50    1.32    --  -54.00 -34.00 -19.30   80
  4  ω   -104.00 -66.00   0.50    1.32    --  -54.00 -41.00-121.96   76
  5  ω     16.00  66.00   0.50    1.32    --   58.30 -95.00-180.00  100
  6  ω   -116.00 -79.00   0.50    1.32    --  -66.00 -46.00 -66.85   74
  7  ω   -110.00 -83.00   0.50    1.32    --  -70.00 -56.00  82.44   54
  8  ω   -116.00 -91.00   0.50    1.32    --  -79.50 -59.00-116.76   50
  9  ω   -119.00 -94.00   0.50    1.32    --  -79.50-123.00 -43.68   50
 10  ω   -123.00 -96.00   0.50    1.32    --  -79.50 -63.00  -0.12   54
 11  ω   -127.00 -92.00   0.50    1.32    --  -79.50 -53.00-133.78   70
 12  ω   -124.00 -98.00   0.50    1.32    --  -79.50 -60.00 130.68   52
 13  ω     40.00  65.00   0.50    1.32    --   82.35 -95.00-120.00   50
 14  ω    105.00 131.00   0.50    1.32    --   82.35  15.00 -90.00   52
 15  ω     54.00  80.00   0.50    1.32    --   82.35  15.00-180.00   52
 16  ω     96.00 122.00   0.50    1.32    --   85.25  24.00 -61.53   52
 17  ω     39.00  79.00   0.50    1.32    --   85.25-124.00 -50.06   80
 18  ω     57.00  82.00   0.50    1.32    --   85.25 -96.00  53.98   50
 19  ω     54.00  80.00   0.50    1.32    --   85.25 -82.00 113.95   52
 20  ω     38.00  89.00   0.50    1.32    --   85.25-136.00 119.39  102
 21  ω     47.00  91.00   0.50    1.32    --   85.25 -94.00 112.25   88
 22  ω     39.00  90.00   0.50    1.32    --   85.25-125.00 122.72  102
 23  ω     44.00  69.00   0.50    1.32    --   85.25 -92.00 164.37   50
 24  ω     98.00 123.00   0.50    1.32    --   85.25  42.00 109.92   50
 25  ω     38.00 101.00   0.50    1.32    --   85.25-136.00 -17.61  126
 26  ω     49.00 136.00   0.50    1.32    --   85.25  15.00-165.25  174
 27  ω     61.00 101.00   0.50    1.32    --   85.25-126.00  12.27   80
 28  ω     41.00  82.00   0.50    1.32    --   85.25-125.00  -6.02   82
 29  ω     43.00  94.00   0.50    1.32    --   85.25-120.00  45.81  102
 30  ω     52.00  91.00   0.50    1.32    --   85.25-119.00  63.82   78
 31  ω    101.00 134.00   0.50    1.32    --   85.25  38.00 -16.78   66
 32  ω    101.00 127.00   0.50    1.32    --   85.25  57.00-111.43   52
 33  ω     42.00  98.00   0.50    1.32    --   85.25-133.00-128.16  112
 34  ω     94.00 134.00   0.50    1.32    --   85.25  13.00-110.47   80
 35  ω     40.00  74.00   0.50    1.32    --   85.25-119.00  34.66   68
;
_diffrn_orient_matrix_type       
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      0.0691133000
_diffrn_orient_matrix_UB_12      0.0108174000
_diffrn_orient_matrix_UB_13      -0.1339143000
_diffrn_orient_matrix_UB_21      0.0600721000
_diffrn_orient_matrix_UB_22      0.0576008000
_diffrn_orient_matrix_UB_23      0.0893448000
_diffrn_orient_matrix_UB_31      0.0755477000
_diffrn_orient_matrix_UB_32      -0.0557697000
_diffrn_orient_matrix_UB_33      0.0660535000
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            35742
_diffrn_reflns_av_unetI/netI     0.0114
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.404
_diffrn_reflns_theta_max         74.495
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             8080
_reflns_number_gt                7434
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 _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. Completness statistics 
 refer to single and composite reflections containing twin component 1 only.
;

_computing_data_collection       'CrysAlisPro 1.171.42.30a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.30a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.42.30a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.5414 12788 10048 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.4586 12906 10048 nmt 0.9998 -0.0005 0.1553 -0.0000 -1.0003 -0.0000 -0.0000
-0.0001 -1.0006

_twin_formation_mechanism        gt
_twin_dimensionality             triperiodic
_twin_morphology                 polysynthetic

_refine_special_details          
'Refined as a 2-component twin. The BASF parameter was refined to 43.5%.,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)+(0.0958P)²+1.8584P] where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8080
_refine_ls_number_parameters     275
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0574
_refine_ls_wR_factor_ref         0.1634
_refine_ls_wR_factor_gt          0.1613
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.927
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.083
_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_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.60614(5) 0.39992(3) 0.14870(8) 0.01699(18) Uani 1 1 d . . . . .
S2 S 0.90231(6) 0.54698(4) 0.45934(10) 0.0282(2) Uani 1 1 d . . . . .
C1 C 0.82392(19) 0.40949(13) 0.2041(3) 0.0170(5) Uani 1 1 d . . . . .
C2 C 0.8624(2) 0.41220(14) 0.0606(3) 0.0207(6) Uani 1 1 d . . . . .
H2 H 0.829086 0.440492 -0.015550 0.025 Uiso 1 1 calc R U . . .
C3 C 0.9498(2) 0.37354(15) 0.0281(4) 0.0254(6) Uani 1 1 d . . . . .
H3 H 0.976032 0.375777 -0.069784 0.031 Uiso 1 1 calc R U . . .
C4 C 0.9986(2) 0.33177(15) 0.1391(4) 0.0261(7) Uani 1 1 d . . . . .
H4 H 1.058235 0.305853 0.116383 0.031 Uiso 1 1 calc R U . . .
C5 C 0.9611(2) 0.32744(14) 0.2824(4) 0.0224(6) Uani 1 1 d . . . . .
H5 H 0.994901 0.299033 0.358022 0.027 Uiso 1 1 calc R U . . .
C6 C 0.87309(19) 0.36553(14) 0.3137(3) 0.0187(5) Uani 1 1 d . . . . .
C7 C 0.8184(2) 0.36602(13) 0.4543(3) 0.0188(6) Uani 1 1 d . . . . .
C8 C 0.8447(2) 0.33002(14) 0.5879(4) 0.0233(6) Uani 1 1 d . . . . .
H8 H 0.905782 0.302565 0.596612 0.028 Uiso 1 1 calc R U . . .
C9 C 0.7807(2) 0.33474(15) 0.7083(3) 0.0239(6) Uani 1 1 d . . . . .
H9 H 0.798666 0.310737 0.799878 0.029 Uiso 1 1 calc R U . . .
C10 C 0.6905(2) 0.37440(15) 0.6957(3) 0.0225(6) Uani 1 1 d . . . . .
H10 H 0.646371 0.376631 0.777698 0.027 Uiso 1 1 calc R U . . .
C11 C 0.6653(2) 0.41068(14) 0.5625(3) 0.0196(6) Uani 1 1 d . . . . .
H11 H 0.603690 0.437516 0.554430 0.024 Uiso 1 1 calc R U . . .
C12 C 0.7288(2) 0.40845(13) 0.4406(3) 0.0170(5) Uani 1 1 d . . . . .
C13 C 0.4968(2) 0.38827(16) 0.2627(4) 0.0236(6) Uani 1 1 d . . . . .
H13A H 0.467368 0.434225 0.285223 0.035 Uiso 1 1 calc R U . . .
H13B H 0.518842 0.364719 0.357275 0.035 Uiso 1 1 calc R U . . .
H13C H 0.444819 0.359522 0.207542 0.035 Uiso 1 1 calc R U . . .
C14 C 0.6456(2) 0.30944(14) 0.1445(4) 0.0260(6) Uani 1 1 d . . . . .
H14A H 0.588251 0.280515 0.103922 0.039 Uiso 1 1 calc R U . . .
H14B H 0.665943 0.293885 0.247205 0.039 Uiso 1 1 calc R U . . .
H14C H 0.704189 0.304615 0.080123 0.039 Uiso 1 1 calc R U . . .
C15 C 0.70819(19) 0.52994(13) 0.2588(3) 0.0149(5) Uani 1 1 d . . . . .
C16 C 0.7956(2) 0.58334(15) 0.3558(3) 0.0199(6) Uani 1 1 d . . . . .
C17 C 0.8625(3) 0.54060(17) 0.6491(4) 0.0340(8) Uani 1 1 d . . . . .
H17A H 0.815323 0.500754 0.656983 0.051 Uiso 1 1 calc R U . . .
H17B H 0.827262 0.583998 0.675922 0.051 Uiso 1 1 calc R U . . .
H17C H 0.922963 0.533545 0.718144 0.051 Uiso 1 1 calc R U . . .
B1 B 0.7238(2) 0.44382(16) 0.2755(3) 0.0149(6) Uani 1 1 d . . . . .
B2 B 0.8013(2) 0.57617(16) 0.1666(4) 0.0187(6) Uani 1 1 d . . . . .
H2A H 0.866505 0.549324 0.112406 0.022 Uiso 1 1 calc R U . . .
B3 B 0.6730(3) 0.57030(16) 0.0913(4) 0.0216(6) Uani 1 1 d . . . . .
H3A H 0.652234 0.540597 -0.015070 0.026 Uiso 1 1 calc R U . . .
B4 B 0.5924(2) 0.57185(16) 0.2463(4) 0.0210(6) Uani 1 1 d . . . . .
H4A H 0.517126 0.543111 0.242893 0.025 Uiso 1 1 calc R U . . .
B5 B 0.6724(2) 0.57760(16) 0.4138(4) 0.0205(6) Uani 1 1 d . . . . .
H5A H 0.652114 0.551999 0.521975 0.025 Uiso 1 1 calc R U . . .
B6 B 0.7386(3) 0.65958(17) 0.4118(4) 0.0229(7) Uani 1 1 d . . . . .
H6 H 0.761426 0.688406 0.518550 0.028 Uiso 1 1 calc R U . . .
B7 B 0.8183(2) 0.65909(17) 0.2556(4) 0.0230(7) Uani 1 1 d . . . . .
H7 H 0.893423 0.687942 0.258422 0.028 Uiso 1 1 calc R U . . .
B8 B 0.7395(3) 0.65191(17) 0.0881(4) 0.0235(7) Uani 1 1 d . . . . .
H8A H 0.762255 0.675849 -0.020648 0.028 Uiso 1 1 calc R U . . .
B9 B 0.6089(3) 0.64973(16) 0.1407(4) 0.0229(7) Uani 1 1 d . . . . .
H9A H 0.544790 0.672747 0.067210 0.027 Uiso 1 1 calc R U . . .
B10 B 0.6090(2) 0.65387(16) 0.3410(4) 0.0222(7) Uani 1 1 d . . . . .
H10A H 0.545032 0.679354 0.400791 0.027 Uiso 1 1 calc R U . . .
B11 B 0.6989(2) 0.70423(16) 0.2421(4) 0.0213(6) Uani 1 1 d . . . . .
H11A H 0.694275 0.762904 0.235515 0.026 Uiso 1 1 calc R U . . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C14 1.798(3) . ?
S1 C13 1.801(3) . ?
S1 B1 2.030(3) . ?
S2 C16 1.763(3) . ?
S2 C17 1.790(4) . ?
C1 C2 1.392(4) . ?
C1 C6 1.410(4) . ?
C1 B1 1.615(4) . ?
C2 C3 1.397(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.391(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.396(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.467(4) . ?
C7 C8 1.395(4) . ?
C7 C12 1.418(4) . ?
C8 C9 1.390(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.395(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.392(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.394(4) . ?
C11 H11 0.9500 . ?
C12 B1 1.610(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 B1 1.658(4) . ?
C15 B4 1.703(4) . ?
C15 B3 1.713(4) . ?
C15 C16 1.721(4) . ?
C15 B5 1.730(4) . ?
C15 B2 1.736(4) . ?
C16 B2 1.688(5) . ?
C16 B5 1.712(4) . ?
C16 B6 1.715(4) . ?
C16 B7 1.727(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
B2 B3 1.767(4) . ?
B2 B7 1.773(4) . ?
B2 B8 1.774(5) . ?
B2 H2A 1.1200 . ?
B3 B4 1.772(5) . ?
B3 B8 1.779(4) . ?
B3 B9 1.792(5) . ?
B3 H3A 1.1200 . ?
B4 B5 1.770(5) . ?
B4 B9 1.772(5) . ?
B4 B10 1.780(5) . ?
B4 H4A 1.1200 . ?
B5 B10 1.774(4) . ?
B5 B6 1.783(4) . ?
B5 H5A 1.1200 . ?
B6 B10 1.770(5) . ?
B6 B7 1.773(5) . ?
B6 B11 1.780(5) . ?
B6 H6 1.1200 . ?
B7 B8 1.764(5) . ?
B7 B11 1.772(5) . ?
B7 H7 1.1200 . ?
B8 B9 1.785(5) . ?
B8 B11 1.792(5) . ?
B8 H8A 1.1200 . ?
B9 B11 1.772(5) . ?
B9 B10 1.777(5) . ?
B9 H9A 1.1200 . ?
B10 B11 1.779(5) . ?
B10 H10A 1.1200 . ?
B11 H11A 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
C14 S1 C13 97.37(14) . . ?
C14 S1 B1 101.44(13) . . ?
C13 S1 B1 109.53(13) . . ?
C16 S2 C17 104.87(15) . . ?
C2 C1 C6 118.7(2) . . ?
C2 C1 B1 132.8(2) . . ?
C6 C1 B1 108.4(2) . . ?
C1 C2 C3 120.3(3) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C4 C3 C2 120.0(3) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C5 C4 C3 120.9(3) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 118.9(3) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
C5 C6 C1 121.2(3) . . ?
C5 C6 C7 127.8(3) . . ?
C1 C6 C7 111.0(2) . . ?
C8 C7 C12 121.0(3) . . ?
C8 C7 C6 127.6(3) . . ?
C12 C7 C6 111.4(2) . . ?
C9 C8 C7 119.3(3) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C8 C9 C10 120.6(3) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C11 C10 C9 119.6(3) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C10 C11 C12 121.4(3) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C11 C12 C7 118.0(3) . . ?
C11 C12 B1 134.1(2) . . ?
C7 C12 B1 108.0(2) . . ?
S1 C13 H13A 109.5 . . ?
S1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
S1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
S1 C14 H14A 109.5 . . ?
S1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
S1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
B1 C15 B4 125.0(2) . . ?
B1 C15 B3 123.2(2) . . ?
B4 C15 B3 62.51(19) . . ?
B1 C15 C16 117.7(2) . . ?
B4 C15 C16 108.3(2) . . ?
B3 C15 C16 107.9(2) . . ?
B1 C15 B5 119.0(2) . . ?
B4 C15 B5 62.07(18) . . ?
B3 C15 B5 112.5(2) . . ?
C16 C15 B5 59.48(16) . . ?
B1 C15 B2 117.3(2) . . ?
B4 C15 B2 111.6(2) . . ?
B3 C15 B2 61.64(18) . . ?
C16 C15 B2 58.47(17) . . ?
B5 C15 B2 109.4(2) . . ?
B2 C16 B5 112.6(2) . . ?
B2 C16 B6 113.5(2) . . ?
B5 C16 B6 62.69(18) . . ?
B2 C16 C15 61.23(16) . . ?
B5 C16 C15 60.54(16) . . ?
B6 C16 C15 111.1(2) . . ?
B2 C16 B7 62.55(18) . . ?
B5 C16 B7 113.3(2) . . ?
B6 C16 B7 61.99(19) . . ?
C15 C16 B7 111.3(2) . . ?
B2 C16 S2 114.25(19) . . ?
B5 C16 S2 122.8(2) . . ?
B6 C16 S2 121.4(2) . . ?
C15 C16 S2 120.56(19) . . ?
B7 C16 S2 116.40(18) . . ?
S2 C17 H17A 109.5 . . ?
S2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
S2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C12 B1 C1 101.2(2) . . ?
C12 B1 C15 119.6(2) . . ?
C1 B1 C15 117.6(2) . . ?
C12 B1 S1 108.88(18) . . ?
C1 B1 S1 102.45(18) . . ?
C15 B1 S1 105.82(17) . . ?
C16 B2 C15 60.31(16) . . ?
C16 B2 B3 106.9(2) . . ?
C15 B2 B3 58.52(16) . . ?
C16 B2 B7 59.80(18) . . ?
C15 B2 B7 108.4(2) . . ?
B3 B2 B7 108.5(2) . . ?
C16 B2 B8 106.3(2) . . ?
C15 B2 B8 106.5(2) . . ?
B3 B2 B8 60.32(18) . . ?
B7 B2 B8 59.62(19) . . ?
C16 B2 H2A 122.5 . . ?
C15 B2 H2A 122.2 . . ?
B3 B2 H2A 122.0 . . ?
B7 B2 H2A 121.2 . . ?
B8 B2 H2A 122.7 . . ?
C15 B3 B2 59.84(17) . . ?
C15 B3 B4 58.47(17) . . ?
B2 B3 B4 107.0(2) . . ?
C15 B3 B8 107.3(2) . . ?
B2 B3 B8 60.05(18) . . ?
B4 B3 B8 107.8(2) . . ?
C15 B3 B9 105.8(2) . . ?
B2 B3 B9 107.2(2) . . ?
B4 B3 B9 59.65(19) . . ?
B8 B3 B9 59.98(18) . . ?
C15 B3 H3A 123.0 . . ?
B2 B3 H3A 122.0 . . ?
B4 B3 H3A 122.4 . . ?
B8 B3 H3A 121.5 . . ?
B9 B3 H3A 122.6 . . ?
C15 B4 B5 59.73(17) . . ?
C15 B4 B3 59.02(17) . . ?
B5 B4 B3 107.8(2) . . ?
C15 B4 B9 107.1(2) . . ?
B5 B4 B9 108.0(2) . . ?
B3 B4 B9 60.73(18) . . ?
C15 B4 B10 107.2(2) . . ?
B5 B4 B10 59.97(18) . . ?
B3 B4 B10 108.6(2) . . ?
B9 B4 B10 60.01(19) . . ?
C15 B4 H4A 122.8 . . ?
B5 B4 H4A 121.8 . . ?
B3 B4 H4A 121.5 . . ?
B9 B4 H4A 121.7 . . ?
B10 B4 H4A 121.7 . . ?
C16 B5 C15 59.98(16) . . ?
C16 B5 B4 105.7(2) . . ?
C15 B5 B4 58.20(17) . . ?
C16 B5 B10 105.2(2) . . ?
C15 B5 B10 106.3(2) . . ?
B4 B5 B10 60.31(19) . . ?
C16 B5 B6 58.75(17) . . ?
C15 B5 B6 107.5(2) . . ?
B4 B5 B6 108.0(2) . . ?
B10 B5 B6 59.69(18) . . ?
C16 B5 H5A 123.5 . . ?
C15 B5 H5A 122.5 . . ?
B4 B5 H5A 122.4 . . ?
B10 B5 H5A 122.8 . . ?
B6 B5 H5A 121.7 . . ?
C16 B6 B10 105.3(2) . . ?
C16 B6 B7 59.33(18) . . ?
B10 B6 B7 107.9(2) . . ?
C16 B6 B11 105.6(2) . . ?
B10 B6 B11 60.14(19) . . ?
B7 B6 B11 59.84(19) . . ?
C16 B6 B5 58.56(17) . . ?
B10 B6 B5 59.91(18) . . ?
B7 B6 B5 107.8(2) . . ?
B11 B6 B5 107.9(2) . . ?
C16 B6 H6 124.1 . . ?
B10 B6 H6 122.3 . . ?
B7 B6 H6 121.5 . . ?
B11 B6 H6 122.1 . . ?
B5 B6 H6 121.8 . . ?
C16 B7 B8 105.1(2) . . ?
C16 B7 B11 105.5(2) . . ?
B8 B7 B11 60.89(19) . . ?
C16 B7 B6 58.68(17) . . ?
B8 B7 B6 108.7(2) . . ?
B11 B7 B6 60.29(19) . . ?
C16 B7 B2 57.65(18) . . ?
B8 B7 B2 60.22(18) . . ?
B11 B7 B2 108.3(2) . . ?
B6 B7 B2 106.7(2) . . ?
C16 B7 H7 124.8 . . ?
B8 B7 H7 121.6 . . ?
B11 B7 H7 121.6 . . ?
B6 B7 H7 121.7 . . ?
B2 B7 H7 122.3 . . ?
B7 B8 B2 60.16(19) . . ?
B7 B8 B3 108.4(2) . . ?
B2 B8 B3 59.63(17) . . ?
B7 B8 B9 107.4(2) . . ?
B2 B8 B9 107.2(2) . . ?
B3 B8 B9 60.36(18) . . ?
B7 B8 B11 59.79(19) . . ?
B2 B8 B11 107.4(2) . . ?
B3 B8 B11 108.1(2) . . ?
B9 B8 B11 59.39(19) . . ?
B7 B8 H8A 121.6 . . ?
B2 B8 H8A 122.2 . . ?
B3 B8 H8A 121.4 . . ?
B9 B8 H8A 122.2 . . ?
B11 B8 H8A 122.1 . . ?
B11 B9 B4 108.5(2) . . ?
B11 B9 B10 60.18(19) . . ?
B4 B9 B10 60.21(18) . . ?
B11 B9 B8 60.50(18) . . ?
B4 B9 B8 107.6(2) . . ?
B10 B9 B8 108.1(2) . . ?
B11 B9 B3 108.4(2) . . ?
B4 B9 B3 59.62(18) . . ?
B10 B9 B3 107.8(2) . . ?
B8 B9 B3 59.66(18) . . ?
B11 B9 H9A 121.1 . . ?
B4 B9 H9A 121.8 . . ?
B10 B9 H9A 121.6 . . ?
B8 B9 H9A 121.8 . . ?
B3 B9 H9A 121.9 . . ?
B6 B10 B5 60.40(18) . . ?
B6 B10 B9 107.8(2) . . ?
B5 B10 B9 107.6(2) . . ?
B6 B10 B11 60.21(18) . . ?
B5 B10 B11 108.4(2) . . ?
B9 B10 B11 59.77(18) . . ?
B6 B10 B4 108.1(2) . . ?
B5 B10 B4 59.72(18) . . ?
B9 B10 B4 59.77(18) . . ?
B11 B10 B4 107.9(2) . . ?
B6 B10 H10A 121.5 . . ?
B5 B10 H10A 121.7 . . ?
B9 B10 H10A 122.1 . . ?
B11 B10 H10A 121.6 . . ?
B4 B10 H10A 121.9 . . ?
B9 B11 B7 107.6(2) . . ?
B9 B11 B10 60.0(2) . . ?
B7 B11 B10 107.5(2) . . ?
B9 B11 B6 107.6(2) . . ?
B7 B11 B6 59.86(19) . . ?
B10 B11 B6 59.65(19) . . ?
B9 B11 B8 60.11(19) . . ?
B7 B11 B8 59.32(19) . . ?
B10 B11 B8 107.7(2) . . ?
B6 B11 B8 107.1(2) . . ?
B9 B11 H11A 121.7 . . ?
B7 B11 H11A 122.1 . . ?
B10 B11 H11A 121.9 . . ?
B6 B11 H11A 122.2 . . ?
B8 B11 H11A 122.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -1.8(4) . . . . ?
B1 C1 C2 C3 -176.7(3) . . . . ?
C1 C2 C3 C4 0.3(4) . . . . ?
C2 C3 C4 C5 0.4(4) . . . . ?
C3 C4 C5 C6 0.3(4) . . . . ?
C4 C5 C6 C1 -1.9(4) . . . . ?
C4 C5 C6 C7 177.0(3) . . . . ?
C2 C1 C6 C5 2.6(4) . . . . ?
B1 C1 C6 C5 178.6(2) . . . . ?
C2 C1 C6 C7 -176.5(2) . . . . ?
B1 C1 C6 C7 -0.4(3) . . . . ?
C5 C6 C7 C8 2.1(4) . . . . ?
C1 C6 C7 C8 -179.0(3) . . . . ?
C5 C6 C7 C12 -176.9(3) . . . . ?
C1 C6 C7 C12 2.1(3) . . . . ?
C12 C7 C8 C9 1.4(4) . . . . ?
C6 C7 C8 C9 -177.4(2) . . . . ?
C7 C8 C9 C10 0.6(4) . . . . ?
C8 C9 C10 C11 -1.3(4) . . . . ?
C9 C10 C11 C12 -0.2(4) . . . . ?
C10 C11 C12 C7 2.1(4) . . . . ?
C10 C11 C12 B1 -179.1(3) . . . . ?
C8 C7 C12 C11 -2.8(4) . . . . ?
C6 C7 C12 C11 176.2(2) . . . . ?
C8 C7 C12 B1 178.2(2) . . . . ?
C6 C7 C12 B1 -2.8(3) . . . . ?
B1 C15 C16 B2 106.5(2) . . . . ?
B4 C15 C16 B2 -104.6(2) . . . . ?
B3 C15 C16 B2 -38.4(2) . . . . ?
B5 C15 C16 B2 -144.4(2) . . . . ?
B1 C15 C16 B5 -109.0(2) . . . . ?
B4 C15 C16 B5 39.9(2) . . . . ?
B3 C15 C16 B5 106.0(2) . . . . ?
B2 C15 C16 B5 144.4(2) . . . . ?
B1 C15 C16 B6 -147.5(2) . . . . ?
B4 C15 C16 B6 1.4(3) . . . . ?
B3 C15 C16 B6 67.6(3) . . . . ?
B5 C15 C16 B6 -38.5(2) . . . . ?
B2 C15 C16 B6 106.0(2) . . . . ?
B1 C15 C16 B7 145.4(2) . . . . ?
B4 C15 C16 B7 -65.7(3) . . . . ?
B3 C15 C16 B7 0.5(3) . . . . ?
B5 C15 C16 B7 -105.5(2) . . . . ?
B2 C15 C16 B7 38.9(2) . . . . ?
B1 C15 C16 S2 3.8(3) . . . . ?
B4 C15 C16 S2 152.7(2) . . . . ?
B3 C15 C16 S2 -141.1(2) . . . . ?
B5 C15 C16 S2 112.9(2) . . . . ?
B2 C15 C16 S2 -102.7(2) . . . . ?
C17 S2 C16 B2 -165.34(19) . . . . ?
C17 S2 C16 B5 -23.1(3) . . . . ?
C17 S2 C16 B6 52.7(2) . . . . ?
C17 S2 C16 C15 -95.6(2) . . . . ?
C17 S2 C16 B7 124.6(2) . . . . ?
C11 C12 B1 C1 -176.5(3) . . . . ?
C7 C12 B1 C1 2.3(3) . . . . ?
C11 C12 B1 C15 52.6(4) . . . . ?
C7 C12 B1 C15 -128.5(2) . . . . ?
C11 C12 B1 S1 -69.0(4) . . . . ?
C7 C12 B1 S1 109.8(2) . . . . ?
C2 C1 B1 C12 174.1(3) . . . . ?
C6 C1 B1 C12 -1.1(3) . . . . ?
C2 C1 B1 C15 -53.8(4) . . . . ?
C6 C1 B1 C15 131.0(2) . . . . ?
C2 C1 B1 S1 61.7(3) . . . . ?
C6 C1 B1 S1 -113.5(2) . . . . ?
B4 C15 B1 C12 -87.1(3) . . . . ?
B3 C15 B1 C12 -164.7(2) . . . . ?
C16 C15 B1 C12 56.1(3) . . . . ?
B5 C15 B1 C12 -12.6(3) . . . . ?
B2 C15 B1 C12 122.9(2) . . . . ?
B4 C15 B1 C1 149.7(3) . . . . ?
B3 C15 B1 C1 72.1(3) . . . . ?
C16 C15 B1 C1 -67.1(3) . . . . ?
B5 C15 B1 C1 -135.7(2) . . . . ?
B2 C15 B1 C1 -0.3(3) . . . . ?
B4 C15 B1 S1 36.0(3) . . . . ?
B3 C15 B1 S1 -41.5(3) . . . . ?
C16 C15 B1 S1 179.26(17) . . . . ?
B5 C15 B1 S1 110.6(2) . . . . ?
B2 C15 B1 S1 -113.9(2) . . . . ?
B5 C16 B2 C15 -33.3(2) . . . . ?
B6 C16 B2 C15 -102.1(2) . . . . ?
B7 C16 B2 C15 -138.7(2) . . . . ?
S2 C16 B2 C15 112.9(2) . . . . ?
B5 C16 B2 B3 3.5(3) . . . . ?
B6 C16 B2 B3 -65.3(3) . . . . ?
C15 C16 B2 B3 36.79(19) . . . . ?
B7 C16 B2 B3 -101.9(2) . . . . ?
S2 C16 B2 B3 149.67(19) . . . . ?
B5 C16 B2 B7 105.5(2) . . . . ?
B6 C16 B2 B7 36.6(2) . . . . ?
C15 C16 B2 B7 138.7(2) . . . . ?
S2 C16 B2 B7 -108.4(2) . . . . ?
B5 C16 B2 B8 66.8(3) . . . . ?
B6 C16 B2 B8 -2.1(3) . . . . ?
C15 C16 B2 B8 100.0(2) . . . . ?
B7 C16 B2 B8 -38.7(2) . . . . ?
S2 C16 B2 B8 -147.11(19) . . . . ?
B1 C15 B2 C16 -107.3(2) . . . . ?
B4 C15 B2 C16 98.8(2) . . . . ?
B3 C15 B2 C16 137.8(2) . . . . ?
B5 C15 B2 C16 32.1(2) . . . . ?
B1 C15 B2 B3 114.9(3) . . . . ?
B4 C15 B2 B3 -38.9(2) . . . . ?
C16 C15 B2 B3 -137.8(2) . . . . ?
B5 C15 B2 B3 -105.7(2) . . . . ?
B1 C15 B2 B7 -144.2(2) . . . . ?
B4 C15 B2 B7 61.9(3) . . . . ?
B3 C15 B2 B7 100.9(2) . . . . ?
C16 C15 B2 B7 -36.9(2) . . . . ?
B5 C15 B2 B7 -4.8(3) . . . . ?
B1 C15 B2 B8 153.0(2) . . . . ?
B4 C15 B2 B8 -0.9(3) . . . . ?
B3 C15 B2 B8 38.1(2) . . . . ?
C16 C15 B2 B8 -99.7(2) . . . . ?
B5 C15 B2 B8 -67.6(3) . . . . ?
B1 C15 B3 B2 -105.6(3) . . . . ?
B4 C15 B3 B2 138.8(2) . . . . ?
C16 C15 B3 B2 37.0(2) . . . . ?
B5 C15 B3 B2 100.6(2) . . . . ?
B1 C15 B3 B4 115.6(3) . . . . ?
C16 C15 B3 B4 -101.8(2) . . . . ?
B5 C15 B3 B4 -38.1(2) . . . . ?
B2 C15 B3 B4 -138.8(2) . . . . ?
B1 C15 B3 B8 -143.8(2) . . . . ?
B4 C15 B3 B8 100.6(2) . . . . ?
C16 C15 B3 B8 -1.1(3) . . . . ?
B5 C15 B3 B8 62.5(3) . . . . ?
B2 C15 B3 B8 -38.2(2) . . . . ?
B1 C15 B3 B9 153.4(2) . . . . ?
B4 C15 B3 B9 37.8(2) . . . . ?
C16 C15 B3 B9 -64.0(3) . . . . ?
B5 C15 B3 B9 -0.4(3) . . . . ?
B2 C15 B3 B9 -101.0(2) . . . . ?
C16 B2 B3 C15 -37.59(19) . . . . ?
B7 B2 B3 C15 -100.7(2) . . . . ?
B8 B2 B3 C15 -137.1(2) . . . . ?
C16 B2 B3 B4 -1.6(3) . . . . ?
C15 B2 B3 B4 35.95(19) . . . . ?
B7 B2 B3 B4 -64.7(3) . . . . ?
B8 B2 B3 B4 -101.2(2) . . . . ?
C16 B2 B3 B8 99.5(2) . . . . ?
C15 B2 B3 B8 137.1(2) . . . . ?
B7 B2 B3 B8 36.5(2) . . . . ?
C16 B2 B3 B9 61.1(3) . . . . ?
C15 B2 B3 B9 98.6(2) . . . . ?
B7 B2 B3 B9 -2.0(3) . . . . ?
B8 B2 B3 B9 -38.5(2) . . . . ?
B1 C15 B4 B5 107.4(3) . . . . ?
B3 C15 B4 B5 -139.8(2) . . . . ?
C16 C15 B4 B5 -38.7(2) . . . . ?
B2 C15 B4 B5 -101.2(2) . . . . ?
B1 C15 B4 B3 -112.8(3) . . . . ?
C16 C15 B4 B3 101.1(2) . . . . ?
B5 C15 B4 B3 139.8(2) . . . . ?
B2 C15 B4 B3 38.6(2) . . . . ?
B1 C15 B4 B9 -151.4(2) . . . . ?
B3 C15 B4 B9 -38.6(2) . . . . ?
C16 C15 B4 B9 62.5(3) . . . . ?
B5 C15 B4 B9 101.2(2) . . . . ?
B2 C15 B4 B9 0.0(3) . . . . ?
B1 C15 B4 B10 145.5(2) . . . . ?
B3 C15 B4 B10 -101.7(2) . . . . ?
C16 C15 B4 B10 -0.6(3) . . . . ?
B5 C15 B4 B10 38.1(2) . . . . ?
B2 C15 B4 B10 -63.1(3) . . . . ?
B2 B3 B4 C15 -36.55(19) . . . . ?
B8 B3 B4 C15 -99.8(2) . . . . ?
B9 B3 B4 C15 -136.9(2) . . . . ?
C15 B3 B4 B5 35.9(2) . . . . ?
B2 B3 B4 B5 -0.7(3) . . . . ?
B8 B3 B4 B5 -63.9(3) . . . . ?
B9 B3 B4 B5 -101.0(2) . . . . ?
C15 B3 B4 B9 136.9(2) . . . . ?
B2 B3 B4 B9 100.4(2) . . . . ?
B8 B3 B4 B9 37.1(2) . . . . ?
C15 B3 B4 B10 99.3(2) . . . . ?
B2 B3 B4 B10 62.8(3) . . . . ?
B8 B3 B4 B10 -0.4(3) . . . . ?
B9 B3 B4 B10 -37.6(2) . . . . ?
B2 C16 B5 C15 33.5(2) . . . . ?
B6 C16 B5 C15 139.2(2) . . . . ?
B7 C16 B5 C15 102.1(2) . . . . ?
S2 C16 B5 C15 -109.3(2) . . . . ?
B2 C16 B5 B4 -3.9(3) . . . . ?
B6 C16 B5 B4 101.8(2) . . . . ?
C15 C16 B5 B4 -37.43(19) . . . . ?
B7 C16 B5 B4 64.7(3) . . . . ?
S2 C16 B5 B4 -146.7(2) . . . . ?
B2 C16 B5 B10 -66.7(3) . . . . ?
B6 C16 B5 B10 39.0(2) . . . . ?
C15 C16 B5 B10 -100.2(2) . . . . ?
B7 C16 B5 B10 1.9(3) . . . . ?
S2 C16 B5 B10 150.4(2) . . . . ?
B2 C16 B5 B6 -105.7(2) . . . . ?
C15 C16 B5 B6 -139.2(2) . . . . ?
B7 C16 B5 B6 -37.1(2) . . . . ?
S2 C16 B5 B6 111.5(2) . . . . ?
B1 C15 B5 C16 106.9(2) . . . . ?
B4 C15 B5 C16 -136.5(2) . . . . ?
B3 C15 B5 C16 -98.2(2) . . . . ?
B2 C15 B5 C16 -31.7(2) . . . . ?
B1 C15 B5 B4 -116.6(2) . . . . ?
B3 C15 B5 B4 38.3(2) . . . . ?
C16 C15 B5 B4 136.5(2) . . . . ?
B2 C15 B5 B4 104.8(2) . . . . ?
B1 C15 B5 B10 -154.6(2) . . . . ?
B4 C15 B5 B10 -38.0(2) . . . . ?
B3 C15 B5 B10 0.3(3) . . . . ?
C16 C15 B5 B10 98.5(2) . . . . ?
B2 C15 B5 B10 66.8(3) . . . . ?
B1 C15 B5 B6 142.7(2) . . . . ?
B4 C15 B5 B6 -100.7(2) . . . . ?
B3 C15 B5 B6 -62.3(3) . . . . ?
C16 C15 B5 B6 35.8(2) . . . . ?
B2 C15 B5 B6 4.1(3) . . . . ?
C15 B4 B5 C16 38.26(19) . . . . ?
B3 B4 B5 C16 2.7(3) . . . . ?
B9 B4 B5 C16 -61.5(3) . . . . ?
B10 B4 B5 C16 -98.9(2) . . . . ?
B3 B4 B5 C15 -35.6(2) . . . . ?
B9 B4 B5 C15 -99.7(2) . . . . ?
B10 B4 B5 C15 -137.1(2) . . . . ?
C15 B4 B5 B10 137.1(2) . . . . ?
B3 B4 B5 B10 101.6(2) . . . . ?
B9 B4 B5 B10 37.4(2) . . . . ?
C15 B4 B5 B6 99.9(2) . . . . ?
B3 B4 B5 B6 64.3(3) . . . . ?
B9 B4 B5 B6 0.1(3) . . . . ?
B10 B4 B5 B6 -37.3(2) . . . . ?
B2 C16 B6 B10 65.2(3) . . . . ?
B5 C16 B6 B10 -39.1(2) . . . . ?
C15 C16 B6 B10 -1.5(3) . . . . ?
B7 C16 B6 B10 102.1(2) . . . . ?
S2 C16 B6 B10 -152.6(2) . . . . ?
B2 C16 B6 B7 -36.9(2) . . . . ?
B5 C16 B6 B7 -141.2(2) . . . . ?
C15 C16 B6 B7 -103.6(2) . . . . ?
S2 C16 B6 B7 105.4(2) . . . . ?
B2 C16 B6 B11 2.6(3) . . . . ?
B5 C16 B6 B11 -101.7(2) . . . . ?
C15 C16 B6 B11 -64.2(3) . . . . ?
B7 C16 B6 B11 39.4(2) . . . . ?
S2 C16 B6 B11 144.8(2) . . . . ?
B2 C16 B6 B5 104.3(2) . . . . ?
C15 C16 B6 B5 37.6(2) . . . . ?
B7 C16 B6 B5 141.2(2) . . . . ?
S2 C16 B6 B5 -113.5(3) . . . . ?
C15 B5 B6 C16 -36.4(2) . . . . ?
B4 B5 B6 C16 -97.8(2) . . . . ?
B10 B5 B6 C16 -135.3(2) . . . . ?
C16 B5 B6 B10 135.3(2) . . . . ?
C15 B5 B6 B10 99.0(2) . . . . ?
B4 B5 B6 B10 37.6(2) . . . . ?
C16 B5 B6 B7 34.5(2) . . . . ?
C15 B5 B6 B7 -1.8(3) . . . . ?
B4 B5 B6 B7 -63.3(3) . . . . ?
B10 B5 B6 B7 -100.8(3) . . . . ?
C16 B5 B6 B11 97.7(2) . . . . ?
C15 B5 B6 B11 61.4(3) . . . . ?
B4 B5 B6 B11 0.0(3) . . . . ?
B10 B5 B6 B11 -37.6(2) . . . . ?
B2 C16 B7 B8 38.7(2) . . . . ?
B5 C16 B7 B8 -65.6(3) . . . . ?
B6 C16 B7 B8 -103.0(2) . . . . ?
C15 C16 B7 B8 0.4(3) . . . . ?
S2 C16 B7 B8 143.7(2) . . . . ?
B2 C16 B7 B11 102.1(2) . . . . ?
B5 C16 B7 B11 -2.2(3) . . . . ?
B6 C16 B7 B11 -39.6(2) . . . . ?
C15 C16 B7 B11 63.8(3) . . . . ?
S2 C16 B7 B11 -152.9(2) . . . . ?
B2 C16 B7 B6 141.7(2) . . . . ?
B5 C16 B7 B6 37.4(2) . . . . ?
C15 C16 B7 B6 103.3(2) . . . . ?
S2 C16 B7 B6 -113.3(2) . . . . ?
B5 C16 B7 B2 -104.3(2) . . . . ?
B6 C16 B7 B2 -141.7(2) . . . . ?
C15 C16 B7 B2 -38.3(2) . . . . ?
S2 C16 B7 B2 105.0(2) . . . . ?
B10 B6 B7 C16 -97.5(2) . . . . ?
B11 B6 B7 C16 -135.0(2) . . . . ?
B5 B6 B7 C16 -34.2(2) . . . . ?
C16 B6 B7 B8 96.7(2) . . . . ?
B10 B6 B7 B8 -0.8(3) . . . . ?
B11 B6 B7 B8 -38.3(2) . . . . ?
B5 B6 B7 B8 62.5(3) . . . . ?
C16 B6 B7 B11 135.0(2) . . . . ?
B10 B6 B7 B11 37.5(2) . . . . ?
B5 B6 B7 B11 100.8(2) . . . . ?
C16 B6 B7 B2 33.1(2) . . . . ?
B10 B6 B7 B2 -64.3(3) . . . . ?
B11 B6 B7 B2 -101.9(2) . . . . ?
B5 B6 B7 B2 -1.0(3) . . . . ?
C15 B2 B7 C16 37.1(2) . . . . ?
B3 B2 B7 C16 99.2(2) . . . . ?
B8 B2 B7 C16 135.9(2) . . . . ?
C16 B2 B7 B8 -135.9(2) . . . . ?
C15 B2 B7 B8 -98.8(2) . . . . ?
B3 B2 B7 B8 -36.8(2) . . . . ?
C16 B2 B7 B11 -97.1(2) . . . . ?
C15 B2 B7 B11 -60.0(3) . . . . ?
B3 B2 B7 B11 2.1(3) . . . . ?
B8 B2 B7 B11 38.8(2) . . . . ?
C16 B2 B7 B6 -33.6(2) . . . . ?
C15 B2 B7 B6 3.6(3) . . . . ?
B3 B2 B7 B6 65.6(3) . . . . ?
B8 B2 B7 B6 102.3(2) . . . . ?
C16 B7 B8 B2 -37.5(2) . . . . ?
B11 B7 B8 B2 -137.1(2) . . . . ?
B6 B7 B8 B2 -99.0(2) . . . . ?
C16 B7 B8 B3 -1.1(3) . . . . ?
B11 B7 B8 B3 -100.6(2) . . . . ?
B6 B7 B8 B3 -62.6(3) . . . . ?
B2 B7 B8 B3 36.4(2) . . . . ?
C16 B7 B8 B9 62.7(3) . . . . ?
B11 B7 B8 B9 -36.9(2) . . . . ?
B6 B7 B8 B9 1.2(3) . . . . ?
B2 B7 B8 B9 100.2(2) . . . . ?
C16 B7 B8 B11 99.6(2) . . . . ?
B6 B7 B8 B11 38.1(2) . . . . ?
B2 B7 B8 B11 137.1(2) . . . . ?
C16 B2 B8 B7 38.8(2) . . . . ?
C15 B2 B8 B7 101.9(2) . . . . ?
B3 B2 B8 B7 139.2(2) . . . . ?
C16 B2 B8 B3 -100.4(2) . . . . ?
C15 B2 B8 B3 -37.3(2) . . . . ?
B7 B2 B8 B3 -139.2(2) . . . . ?
C16 B2 B8 B9 -61.8(3) . . . . ?
C15 B2 B8 B9 1.4(3) . . . . ?
B3 B2 B8 B9 38.6(2) . . . . ?
B7 B2 B8 B9 -100.6(3) . . . . ?
C16 B2 B8 B11 0.7(3) . . . . ?
C15 B2 B8 B11 63.9(3) . . . . ?
B3 B2 B8 B11 101.1(3) . . . . ?
B7 B2 B8 B11 -38.1(2) . . . . ?
C15 B3 B8 B7 1.4(3) . . . . ?
B2 B3 B8 B7 -36.7(2) . . . . ?
B4 B3 B8 B7 63.0(3) . . . . ?
B9 B3 B8 B7 100.0(3) . . . . ?
C15 B3 B8 B2 38.1(2) . . . . ?
B4 B3 B8 B2 99.7(2) . . . . ?
B9 B3 B8 B2 136.7(2) . . . . ?
C15 B3 B8 B9 -98.6(3) . . . . ?
B2 B3 B8 B9 -136.7(2) . . . . ?
B4 B3 B8 B9 -37.0(2) . . . . ?
C15 B3 B8 B11 -61.9(3) . . . . ?
B2 B3 B8 B11 -100.0(3) . . . . ?
B4 B3 B8 B11 -0.3(3) . . . . ?
B9 B3 B8 B11 36.7(2) . . . . ?
C15 B4 B9 B11 -63.1(3) . . . . ?
B5 B4 B9 B11 -0.1(3) . . . . ?
B3 B4 B9 B11 -100.9(2) . . . . ?
B10 B4 B9 B11 37.2(2) . . . . ?
C15 B4 B9 B10 -100.3(2) . . . . ?
B5 B4 B9 B10 -37.4(2) . . . . ?
B3 B4 B9 B10 -138.1(2) . . . . ?
C15 B4 B9 B8 0.9(3) . . . . ?
B5 B4 B9 B8 63.8(3) . . . . ?
B3 B4 B9 B8 -36.9(2) . . . . ?
B10 B4 B9 B8 101.2(3) . . . . ?
C15 B4 B9 B3 37.8(2) . . . . ?
B5 B4 B9 B3 100.8(2) . . . . ?
B10 B4 B9 B3 138.1(2) . . . . ?
B7 B8 B9 B11 37.0(2) . . . . ?
B2 B8 B9 B11 100.4(3) . . . . ?
B3 B8 B9 B11 138.7(2) . . . . ?
B7 B8 B9 B4 -64.7(3) . . . . ?
B2 B8 B9 B4 -1.4(3) . . . . ?
B3 B8 B9 B4 36.9(2) . . . . ?
B11 B8 B9 B4 -101.8(3) . . . . ?
B7 B8 B9 B10 -1.1(3) . . . . ?
B2 B8 B9 B10 62.2(3) . . . . ?
B3 B8 B9 B10 100.5(2) . . . . ?
B11 B8 B9 B10 -38.2(2) . . . . ?
B7 B8 B9 B3 -101.6(2) . . . . ?
B2 B8 B9 B3 -38.3(2) . . . . ?
B11 B8 B9 B3 -138.7(2) . . . . ?
C15 B3 B9 B11 63.9(3) . . . . ?
B2 B3 B9 B11 1.2(3) . . . . ?
B4 B3 B9 B11 101.1(3) . . . . ?
B8 B3 B9 B11 -37.3(2) . . . . ?
C15 B3 B9 B4 -37.2(2) . . . . ?
B2 B3 B9 B4 -99.9(2) . . . . ?
B8 B3 B9 B4 -138.4(2) . . . . ?
C15 B3 B9 B10 0.2(3) . . . . ?
B2 B3 B9 B10 -62.5(3) . . . . ?
B4 B3 B9 B10 37.5(2) . . . . ?
B8 B3 B9 B10 -100.9(2) . . . . ?
C15 B3 B9 B8 101.2(2) . . . . ?
B2 B3 B9 B8 38.5(2) . . . . ?
B4 B3 B9 B8 138.4(2) . . . . ?
C16 B6 B10 B5 38.5(2) . . . . ?
B7 B6 B10 B5 100.6(2) . . . . ?
B11 B6 B10 B5 138.0(2) . . . . ?
C16 B6 B10 B9 -62.0(3) . . . . ?
B7 B6 B10 B9 0.1(3) . . . . ?
B11 B6 B10 B9 37.5(2) . . . . ?
B5 B6 B10 B9 -100.5(2) . . . . ?
C16 B6 B10 B11 -99.5(2) . . . . ?
B7 B6 B10 B11 -37.4(2) . . . . ?
B5 B6 B10 B11 -138.0(2) . . . . ?
C16 B6 B10 B4 1.1(3) . . . . ?
B7 B6 B10 B4 63.3(3) . . . . ?
B11 B6 B10 B4 100.7(3) . . . . ?
B5 B6 B10 B4 -37.3(2) . . . . ?
C16 B5 B10 B6 -38.5(2) . . . . ?
C15 B5 B10 B6 -101.1(2) . . . . ?
B4 B5 B10 B6 -138.1(2) . . . . ?
C16 B5 B10 B9 62.4(3) . . . . ?
C15 B5 B10 B9 -0.2(3) . . . . ?
B4 B5 B10 B9 -37.2(2) . . . . ?
B6 B5 B10 B9 100.9(2) . . . . ?
C16 B5 B10 B11 -0.8(3) . . . . ?
C15 B5 B10 B11 -63.4(3) . . . . ?
B4 B5 B10 B11 -100.4(3) . . . . ?
B6 B5 B10 B11 37.7(2) . . . . ?
C16 B5 B10 B4 99.6(2) . . . . ?
C15 B5 B10 B4 37.0(2) . . . . ?
B6 B5 B10 B4 138.1(2) . . . . ?
B11 B9 B10 B6 -37.7(2) . . . . ?
B4 B9 B10 B6 100.9(2) . . . . ?
B8 B9 B10 B6 0.6(3) . . . . ?
B3 B9 B10 B6 63.7(3) . . . . ?
B11 B9 B10 B5 -101.4(2) . . . . ?
B4 B9 B10 B5 37.2(2) . . . . ?
B8 B9 B10 B5 -63.1(3) . . . . ?
B3 B9 B10 B5 0.0(3) . . . . ?
B4 B9 B10 B11 138.6(2) . . . . ?
B8 B9 B10 B11 38.3(2) . . . . ?
B3 B9 B10 B11 101.4(2) . . . . ?
B11 B9 B10 B4 -138.6(2) . . . . ?
B8 B9 B10 B4 -100.3(2) . . . . ?
B3 B9 B10 B4 -37.2(2) . . . . ?
C15 B4 B10 B6 -0.3(3) . . . . ?
B5 B4 B10 B6 37.6(2) . . . . ?
B3 B4 B10 B6 -62.7(3) . . . . ?
B9 B4 B10 B6 -100.5(2) . . . . ?
C15 B4 B10 B5 -38.0(2) . . . . ?
B3 B4 B10 B5 -100.3(2) . . . . ?
B9 B4 B10 B5 -138.2(2) . . . . ?
C15 B4 B10 B9 100.2(2) . . . . ?
B5 B4 B10 B9 138.2(2) . . . . ?
B3 B4 B10 B9 37.9(2) . . . . ?
C15 B4 B10 B11 63.3(3) . . . . ?
B5 B4 B10 B11 101.3(2) . . . . ?
B3 B4 B10 B11 1.0(3) . . . . ?
B9 B4 B10 B11 -36.9(2) . . . . ?
B4 B9 B11 B7 63.2(3) . . . . ?
B10 B9 B11 B7 100.5(2) . . . . ?
B8 B9 B11 B7 -36.9(2) . . . . ?
B3 B9 B11 B7 0.0(3) . . . . ?
B4 B9 B11 B10 -37.3(2) . . . . ?
B8 B9 B11 B10 -137.4(2) . . . . ?
B3 B9 B11 B10 -100.5(2) . . . . ?
B4 B9 B11 B6 0.1(3) . . . . ?
B10 B9 B11 B6 37.4(2) . . . . ?
B8 B9 B11 B6 -100.0(2) . . . . ?
B3 B9 B11 B6 -63.1(3) . . . . ?
B4 B9 B11 B8 100.1(2) . . . . ?
B10 B9 B11 B8 137.4(2) . . . . ?
B3 B9 B11 B8 36.9(2) . . . . ?
C16 B7 B11 B9 -61.7(3) . . . . ?
B8 B7 B11 B9 37.2(2) . . . . ?
B6 B7 B11 B9 -100.5(2) . . . . ?
B2 B7 B11 B9 -1.3(3) . . . . ?
C16 B7 B11 B10 1.6(3) . . . . ?
B8 B7 B11 B10 100.5(2) . . . . ?
B6 B7 B11 B10 -37.2(2) . . . . ?
B2 B7 B11 B10 62.0(3) . . . . ?
C16 B7 B11 B6 38.8(2) . . . . ?
B8 B7 B11 B6 137.8(2) . . . . ?
B2 B7 B11 B6 99.3(2) . . . . ?
C16 B7 B11 B8 -99.0(2) . . . . ?
B6 B7 B11 B8 -137.8(2) . . . . ?
B2 B7 B11 B8 -38.5(2) . . . . ?
B6 B10 B11 B9 137.9(2) . . . . ?
B5 B10 B11 B9 100.1(2) . . . . ?
B4 B10 B11 B9 36.9(2) . . . . ?
B6 B10 B11 B7 37.3(2) . . . . ?
B5 B10 B11 B7 -0.5(3) . . . . ?
B9 B10 B11 B7 -100.6(2) . . . . ?
B4 B10 B11 B7 -63.7(3) . . . . ?
B5 B10 B11 B6 -37.8(2) . . . . ?
B9 B10 B11 B6 -137.9(2) . . . . ?
B4 B10 B11 B6 -101.0(2) . . . . ?
B6 B10 B11 B8 99.9(2) . . . . ?
B5 B10 B11 B8 62.0(3) . . . . ?
B9 B10 B11 B8 -38.0(2) . . . . ?
B4 B10 B11 B8 -1.1(3) . . . . ?
C16 B6 B11 B9 61.4(3) . . . . ?
B10 B6 B11 B9 -37.5(2) . . . . ?
B7 B6 B11 B9 100.5(2) . . . . ?
B5 B6 B11 B9 0.0(3) . . . . ?
C16 B6 B11 B7 -39.2(2) . . . . ?
B10 B6 B11 B7 -138.1(2) . . . . ?
B5 B6 B11 B7 -100.6(2) . . . . ?
C16 B6 B11 B10 98.9(2) . . . . ?
B7 B6 B11 B10 138.1(2) . . . . ?
B5 B6 B11 B10 37.5(2) . . . . ?
C16 B6 B11 B8 -1.9(3) . . . . ?
B10 B6 B11 B8 -100.8(2) . . . . ?
B7 B6 B11 B8 37.2(2) . . . . ?
B5 B6 B11 B8 -63.3(3) . . . . ?
B7 B8 B11 B9 -138.3(2) . . . . ?
B2 B8 B11 B9 -100.1(2) . . . . ?
B3 B8 B11 B9 -37.1(2) . . . . ?
B2 B8 B11 B7 38.2(2) . . . . ?
B3 B8 B11 B7 101.2(2) . . . . ?
B9 B8 B11 B7 138.3(2) . . . . ?
B7 B8 B11 B10 -100.3(2) . . . . ?
B2 B8 B11 B10 -62.0(3) . . . . ?
B3 B8 B11 B10 0.9(3) . . . . ?
B9 B8 B11 B10 38.0(2) . . . . ?
B7 B8 B11 B6 -37.5(2) . . . . ?
B2 B8 B11 B6 0.8(3) . . . . ?
B3 B8 B11 B6 63.7(3) . . . . ?
B9 B8 B11 B6 100.8(2) . . . . ?



_chemical_name_systematic        1-MeS-2-Me2S-9-borafluorene-1-2-C2B10H10
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
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# Crystallographic Data Centre (CCDC).
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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data_cmpd_3aTHF
_database_code_depnum_ccdc_archive 'CCDC 2174248'
loop_
_audit_author_name
_audit_author_address
'Johannes Krebs'
;Julius Maximilians Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2022-05-31 deposited with the CCDC.	2022-11-16 downloaded from the CCDC.
;

_audit_creation_date             2019-11-09
_cell_oxdiff_angle_alpha         105.086(3)
_cell_oxdiff_angle_beta          98.763(3)
_cell_oxdiff_angle_gamma         108.320(3)
_cell_oxdiff_length_a            10.0646(3)
_cell_oxdiff_length_b            11.5240(4)
_cell_oxdiff_length_c            15.6916(5)
_cell_oxdiff_measurement_reflns_used 12483
_cell_oxdiff_volume              1612.85(9)
_chemical_oxdiff_formula         'C32 H40 B12 O1'
_chemical_oxdiff_usercomment     JoKr058
_diffrn_orient_matrix_UB_11      0.0389096000
_diffrn_orient_matrix_UB_12      0.0295982000
_diffrn_orient_matrix_UB_13      0.1041905000
_diffrn_orient_matrix_UB_21      0.1375942000
_diffrn_orient_matrix_UB_22      0.1149433000
_diffrn_orient_matrix_UB_23      0.0096877000
_diffrn_orient_matrix_UB_31      -0.0858321000
_diffrn_orient_matrix_UB_32      0.0902230000
_diffrn_orient_matrix_UB_33      0.0105589000
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_audit_creation_method           
;
FinalCif V90 by Daniel Kratzert, Freiburg 2021,
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C67 H76 B24 O2'
_chemical_formula_moiety         '2(C30 H34 B12 O), C7 H8'
_chemical_formula_weight         1172.71
_chemical_melting_point          ?
_space_group_crystal_system      triclinic
_oxdiff_exptl_absorpt_empirical_details 
;

Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.461
_oxdiff_exptl_absorpt_empirical_full_min 0.657
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.0646(3)
_cell_length_b                   11.5240(4)
_cell_length_c                   15.6916(5)
_cell_angle_alpha                105.086(3)
_cell_angle_beta                 98.763(3)
_cell_angle_gamma                108.320(3)
_cell_volume                     1612.85(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    99.99(10)
_cell_measurement_reflns_used    12483
_cell_measurement_theta_min      3.0050
_cell_measurement_theta_max      76.4660
_exptl_crystal_description       block
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_F_000             614
_exptl_crystal_recrystallization_method 
'recrystallised from toluene, hexane and tetrahydrofuran by evaporation'
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.183
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.476
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.88938
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;

CrysAlisPro 1.171.40.57a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      99.99(10)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_radiation_probe          x-ray
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support ?
_diffrn_measurement_details      
;

List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -57.00 -11.00   0.50    0.20    --  -48.34 122.00-134.00   92
  2  ω   -105.00 -72.00   0.50    0.20    --  -48.34-149.00 -18.00   66
  3  ω    -74.00 -49.00   0.50    0.20    --  -48.34 149.00  28.00   50
  4  ω     34.00  93.00   0.50    0.20    --   48.34-122.00 144.00  118
  5  ω     51.00 107.00   0.50    0.20    --   48.34-149.00 -18.00  112
  6  ω   -127.00-102.00   0.50    0.30    --  -84.25-149.00 -18.00   50
  7  ω   -116.00 -88.00   0.50    0.30    --  -84.25-122.00 144.00   56
  8  ω    -72.00 -47.00   0.50    0.30    --  -84.25 122.00-134.00   50
  9  ω    -88.00 -63.00   0.50    0.30    --  -84.25 149.00  28.00   50
 10  ω    137.00 162.00   0.50    0.30    --  105.75 122.00-134.00   50
 11  ω     84.00 129.00   0.50    0.30    --  105.75-149.00 -18.00   90
 12  ω     83.00 110.00   0.50    0.30    --  105.75-122.00 144.00   54
 13  ω    106.00 133.00   0.50    0.30    --  105.75 149.00  28.00   54
 14  ω   -118.00 -76.00   0.50    0.20    --  -48.34-125.00-180.00   84
 15  ω   -120.00 -28.00   0.50    0.20    --  -48.34 -77.00 120.00  184
 16  ω    -23.00  25.00   0.50    0.20    --  -48.34  19.00-120.00   96
 17  ω    -23.00  25.00   0.50    0.20    --  -48.34  19.00   0.00   96
 18  ω    -25.00  26.00   0.50    0.20    --  -48.34  19.00  90.00  102
 19  ω   -143.00 -95.00   0.50    0.30    --  -84.25 -45.00  30.00   96
 20  ω   -138.00-111.00   0.50    0.30    --  -84.25 -45.00 -30.00   54
 21  ω     36.00  89.00   0.50    0.30    --  105.75 -94.00 -30.00  106
 22  ω     49.00  79.00   0.50    0.30    --  105.75 -77.00 150.00   60
 23  ω     35.00  71.00   0.50    0.30    --  105.75 -61.00   0.00   72
 24  ω    117.00 175.00   0.50    0.30    --  105.75  45.00  90.00  116
 25  ω     35.00  66.00   0.50    0.30    --  105.75 -77.00   0.00   62
 26  ω     45.00  75.00   0.50    0.30    --  105.75-125.00  30.00   60
 27  ω     78.00 111.00   0.50    0.30    --  105.75-125.00  30.00   66
 28  ω     45.00 108.00   0.50    0.30    --  105.75-107.00  60.08  126
 29  ω     81.00 106.00   0.50    0.30    --  105.75 -94.00 -60.00   50
 30  ω     41.00  71.00   0.50    0.30    --  105.75 -61.00  90.00   60
 31  ω    136.00 163.00   0.50    0.30    --  105.75 125.00 -30.00   54
 32  ω     95.00 175.00   0.50    0.30    --  105.75  45.00 -30.00  160
 33  ω     34.00  61.00   0.50    0.30    --  105.75-125.00 120.00   54
 34  ω     78.00 103.00   0.50    0.30    --  105.75-125.00 120.00   50
 35  ω     35.00 108.00   0.50    0.30    --  105.75-125.00 -30.00  146
 36  ω     44.00  71.00   0.50    0.30    --  105.75   0.00  60.00   54
 37  ω    109.00 164.00   0.50    0.30    --  105.75   0.00  60.00  110
 38  ω     55.00  80.00   0.50    0.30    --  105.75 -94.00  60.00   50
 39  ω     96.00 122.00   0.50    0.30    --  105.75 125.00 -30.00   52
 40  ω    135.00 171.00   0.50    0.30    --  105.75 125.00   0.00   72
 41  ω     79.00 106.00   0.50    0.30    --  105.75-108.00-143.35   54
 42  ω     96.00 164.00   0.50    0.30    --  105.75  15.00 -90.00  136
 43  ω     97.00 178.00   0.50    0.30    --  105.75  30.00 120.00  162
 44  ω     43.00  86.00   0.50    0.30    --  105.75-125.00 -60.00   86
 45  ω     35.00  60.00   0.50    0.30    --  105.75 -61.00 -90.00   50
 46  ω     56.00 107.00   0.50    0.30    --  105.75-107.00 159.56  102
 47  ω     81.00 106.00   0.50    0.30    --  105.75 -94.00   0.00   50
 48  ω     38.00  63.00   0.50    0.30    --  105.75 -61.00-150.00   50
 49  ω     71.00 116.00   0.50    0.30    --  105.75-131.00 144.66   90
 50  ω     49.00  77.00   0.50    0.30    --  105.75-150.00-101.32   56
 51  ω     81.00 129.00   0.50    0.30    --  105.75-150.00-101.32   96
 52  ω     96.00 176.00   0.50    0.30    --  105.75  45.00-150.00  160
 53  ω     37.00  68.00   0.50    0.30    --  105.75 -61.00 150.00   62
 54  ω     58.00 105.00   0.50    0.30    --  105.75 -94.00-150.00   94
 55  ω     85.00 123.00   0.50    0.30    --  105.75  77.00 150.00   76
 56  ω     46.00  74.00   0.50    0.30    --  105.75 -77.00 -30.00   56
 57  ω     81.00 106.00   0.50    0.30    --  105.75 -77.00 -30.00   50
 58  ω     38.00 103.00   0.50    0.30    --  105.75 -77.00  60.00  130
 59  ω     39.00  64.00   0.50    0.30    --  105.75-125.00  90.00   50
 60  ω     99.00 172.00   0.50    0.30    --  105.75  45.00 150.00  146
;
_diffrn_reflns_number            32353
_diffrn_reflns_av_unetI/netI     0.0176
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_av_sigmaI/netI    0.0268
_diffrn_reflns_theta_min         3.0166
_diffrn_reflns_theta_max         76.9291
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_measured_fraction_theta_max 0.8718
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             12402
_reflns_number_gt                10778
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 _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 1.171.40.57a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT (G. Sheldrick)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          'Refined as a 2-component twin.,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)+(0.1419P)²+0.2512P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         12402
_refine_ls_number_parameters     463
_refine_ls_number_restraints     122
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0654
_refine_ls_wR_factor_ref         0.1955
_refine_ls_wR_factor_gt          0.1883
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_twin_special_details            
;

Component 2 rotated by 1.4136° 
 around [0.79 -0.18 -0.59] (reciprocal) or [0.98 0.01 -0.21] (direct)
;

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.4740 5797 20785 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
1.0000
2 0.5260 5771 20785 nmt 1.0040 0.0084 0.0020 -0.0161 0.9890 -0.0176 0.0132
0.0334 1.0078

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_
_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_1 C 0.3705(6) 0.1108(4) 0.1429(3) 0.0443(9) Uani 0.5 1 d D U P A -1
H1A_1 H 0.3535 0.1821 0.1262 0.066 Uiso 0.5 1 calc R U P A -1
H1B_1 H 0.4283 0.1433 0.2063 0.066 Uiso 0.5 1 calc R U P A -1
H1C_1 H 0.2775 0.0438 0.1367 0.066 Uiso 0.5 1 calc R U P A -1
C2_1 C 0.4581(15) 0.0489(14) 0.0751(11) 0.054(3) Uani 0.5 1 d D U P A -1
C3_1 C 0.5497(18) -0.015(2) 0.0885(11) 0.052(3) Uani 0.5 1 d D U P A -1
H3_1 H 0.5805 -0.0198 0.1475 0.062 Uiso 0.5 1 calc R U P A -1
C4_1 C 0.597(2) -0.0735(17) 0.0176(9) 0.038(2) Uani 0.5 1 d D U P A -1
H4_1 H 0.6533 -0.1238 0.0271 0.045 Uiso 0.5 1 calc R U P A -1
C5_1 C 0.5651(12) -0.0602(12) -0.0668(10) 0.0357(19) Uani 0.5 1 d D U P A -1
H5_1 H 0.5988 -0.1003 -0.1153 0.043 Uiso 0.5 1 calc R U P A -1
C6_1 C 0.4813(16) 0.014(2) -0.0801(11) 0.039(2) Uani 0.5 1 d D U P A -1
H6_1 H 0.4633 0.0303 -0.1362 0.046 Uiso 0.5 1 calc R U P A -1
C7_1 C 0.425(2) 0.0631(19) -0.0093(11) 0.049(3) Uani 0.5 1 d D U P A -1
H7_1 H 0.3627 0.1077 -0.0194 0.059 Uiso 0.5 1 calc R U P A -1
O1_2 O 0.32998(12) 0.64861(10) 0.17475(7) 0.0242(3) Uani 1 1 d . . . . .
C2_2 C 0.3290(2) 0.64614(17) 0.07967(11) 0.0299(4) Uani 1 1 d . . . . .
H2A_2 H 0.3125 0.5581 0.0398 0.036 Uiso 1 1 calc R U . . .
H2AB_2 H 0.4219 0.7071 0.0773 0.036 Uiso 1 1 calc R U . . .
C3_2 C 0.2053(2) 0.68716(19) 0.05040(12) 0.0357(4) Uani 1 1 d . . . . .
H3A_2 H 0.1145 0.6111 0.0192 0.043 Uiso 1 1 calc R U . . .
H3AB_2 H 0.2275 0.7384 0.0091 0.043 Uiso 1 1 calc R U . . .
C4_2 C 0.1936(2) 0.76898(17) 0.13994(12) 0.0331(4) Uani 1 1 d . . . . .
H4A_2 H 0.2688 0.8572 0.1615 0.040 Uiso 1 1 calc R U . . .
H4AB_2 H 0.0969 0.7752 0.1340 0.040 Uiso 1 1 calc R U . . .
C5_2 C 0.21723(19) 0.69474(17) 0.20290(12) 0.0300(4) Uani 1 1 d . . . . .
H5A_2 H 0.2508 0.7514 0.2675 0.036 Uiso 1 1 calc R U . . .
H5AB_2 H 0.1273 0.6213 0.1949 0.036 Uiso 1 1 calc R U . . .
C1_3 C 0.65538(17) 0.80040(15) 0.50652(11) 0.0240(3) Uani 1 1 d . . . . .
C3_3 C 0.82114(19) 1.00617(16) 0.61624(12) 0.0295(4) Uani 1 1 d . . . . .
H3_3 H 0.8724 1.0964 0.6308 0.035 Uiso 1 1 calc R U . . .
C4_3 C 0.8378(2) 0.94797(18) 0.68224(12) 0.0335(4) Uani 1 1 d . . . . .
H4_3 H 0.9005 0.9980 0.7412 0.040 Uiso 1 1 calc R U . . .
C5_3 C 0.7624(2) 0.81649(17) 0.66162(12) 0.0325(4) Uani 1 1 d . . . . .
H5_3 H 0.7726 0.7762 0.7066 0.039 Uiso 1 1 calc R U . . .
C6_3 C 0.67177(19) 0.74397(16) 0.57490(11) 0.0284(4) Uani 1 1 d . . . . .
H6_3 H 0.6197 0.6542 0.5615 0.034 Uiso 1 1 calc R U . . .
C7_3 C 0.71299(19) 1.00048(14) 0.46063(11) 0.0269(4) Uani 1 1 d . . . . .
C8_3 C 0.57591(19) 0.97872(15) 0.40932(11) 0.0280(4) Uani 1 1 d . . . . .
H8_3 H 0.4924 0.9196 0.4173 0.034 Uiso 1 1 calc R U . . .
C9_3 C 0.5604(2) 1.04285(16) 0.34668(12) 0.0345(4) Uani 1 1 d . . . . .
H9_3 H 0.4667 1.0293 0.3134 0.041 Uiso 1 1 calc R U . . .
C10_3 C 0.6826(3) 1.12685(18) 0.33296(13) 0.0413(5) Uani 1 1 d . . . . .
H10_3 H 0.6727 1.1696 0.2895 0.050 Uiso 1 1 calc R U . . .
C11_3 C 0.8189(2) 1.14786(18) 0.38295(15) 0.0420(5) Uani 1 1 d . . . . .
H11_3 H 0.9024 1.2046 0.3732 0.050 Uiso 1 1 calc R U . . .
C12_3 C 0.8346(2) 1.08706(16) 0.44693(13) 0.0344(4) Uani 1 1 d . . . . .
H12_3 H 0.9286 1.1041 0.4819 0.041 Uiso 1 1 calc R U . . .
C2_3 C 0.73023(17) 0.93431(15) 0.52883(11) 0.0255(3) Uani 1 1 d . . . . .
C1_4 C 0.39308(18) 0.63634(14) 0.39174(10) 0.0244(3) Uani 1 1 d . . . . .
C2_4 C 0.32162(19) 0.63811(16) 0.46259(11) 0.0275(3) Uani 1 1 d . . . . .
H2_4 H 0.3703 0.6985 0.5220 0.033 Uiso 1 1 calc R U . . .
C3_4 C 0.18072(19) 0.55232(16) 0.44608(11) 0.0282(4) Uani 1 1 d . . . . .
H3_4 H 0.1327 0.5572 0.4938 0.034 Uiso 1 1 calc R U . . .
C4_4 C 0.10853(18) 0.45906(15) 0.36045(11) 0.0271(3) Uani 1 1 d . . . . .
H4_4 H 0.0146 0.3971 0.3508 0.033 Uiso 1 1 calc R U . . .
C5_4 C 0.17636(17) 0.45826(14) 0.28928(11) 0.0242(3) Uani 1 1 d . . . . .
C6_4 C 0.31438(17) 0.55022(14) 0.30380(10) 0.0240(3) Uani 1 1 d . . . . .
C7_4 C 0.23500(18) 0.39916(15) 0.14613(11) 0.0256(3) Uani 1 1 d . . . . .
C8_4 C 0.12917(17) 0.36545(15) 0.19488(11) 0.0249(3) Uani 1 1 d . . . . .
C9_4 C 0.00520(18) 0.25357(15) 0.15652(12) 0.0296(4) Uani 1 1 d . . . . .
H9_4 H -0.0656 0.2331 0.1896 0.036 Uiso 1 1 calc R U . . .
C10_4 C -0.01380(19) 0.17190(16) 0.06893(12) 0.0323(4) Uani 1 1 d . . . . .
H10_4 H -0.0974 0.0947 0.0424 0.039 Uiso 1 1 calc R U . . .
C11_4 C 0.0886(2) 0.20276(16) 0.02036(12) 0.0328(4) Uani 1 1 d . . . . .
H11_4 H 0.0749 0.1462 -0.0391 0.039 Uiso 1 1 calc R U . . .
C12_4 C 0.21227(19) 0.31654(16) 0.05815(12) 0.0301(4) Uani 1 1 d . . . . .
H12_4 H 0.2808 0.3375 0.0238 0.036 Uiso 1 1 calc R U . . .
B13_4 B 0.3604(2) 0.53638(16) 0.20988(12) 0.0237(4) Uani 1 1 d . . . . .
B1_5 B 0.5575(2) 0.70717(16) 0.40944(12) 0.0232(4) Uani 1 1 d . . . . .
C1_6 C 0.63513(17) 0.66021(14) 0.33264(10) 0.0229(3) Uani 1 1 d . . . . .
C2_6 C 0.53258(17) 0.56652(14) 0.22386(10) 0.0235(3) Uani 1 1 d . . . . .
B3_6 B 0.65008(19) 0.72447(16) 0.24619(12) 0.0240(4) Uani 1 1 d . . . . .
H3_6 H 0.6144(7) 0.8001(15) 0.24086(16) 0.029 Uiso 1 1 calc R U . . .
B4_6 B 0.5979(2) 0.49501(17) 0.29579(13) 0.0277(4) Uani 1 1 d . . . . .
H4_6 H 0.5284(14) 0.4277(14) 0.3218(5) 0.033 Uiso 1 1 calc R U . . .
B5_6 B 0.7735(2) 0.60951(17) 0.36292(13) 0.0274(4) Uani 1 1 d . . . . .
H5_6 H 0.8176(8) 0.6144(2) 0.4324(13) 0.033 Uiso 1 1 calc R U . . .
B6_6 B 0.80503(19) 0.75040(17) 0.33151(12) 0.0240(4) Uani 1 1 d . . . . .
H6_6 H 0.8675(12) 0.8426(18) 0.3790(9) 0.029 Uiso 1 1 calc R U . . .
B7_6 B 0.6352(2) 0.59501(18) 0.14892(12) 0.0277(4) Uani 1 1 d . . . . .
H7_6 H 0.5907(9) 0.5903(2) 0.0810(13) 0.033 Uiso 1 1 calc R U . . .
B8_6 B 0.6037(2) 0.45384(18) 0.17950(13) 0.0300(4) Uani 1 1 d . . . . .
H8_6 H 0.5392(14) 0.359(2) 0.1306(10) 0.036 Uiso 1 1 calc R U . . .
B9_6 B 0.8085(2) 0.71114(18) 0.21534(12) 0.0267(4) Uani 1 1 d . . . . .
H9_6 H 0.8765(13) 0.7828(14) 0.1888(5) 0.032 Uiso 1 1 calc R U . . .
B10_6 B 0.7561(2) 0.47933(18) 0.26629(14) 0.0306(4) Uani 1 1 d . . . . .
H10_6 H 0.7889(7) 0.4001(16) 0.2734(2) 0.037 Uiso 1 1 calc R U . . .
B11_6 B 0.7805(2) 0.54250(19) 0.17441(14) 0.0311(4) Uani 1 1 d . . . . .
H11_6 H 0.8335(11) 0.5019(9) 0.1187(12) 0.037 Uiso 1 1 calc R U . . .
B12_6 B 0.8847(2) 0.63804(18) 0.28733(13) 0.0275(4) Uani 1 1 d . . . . .
H12_6 H 1.002(2) 0.6608(5) 0.3074(4) 0.033 Uiso 1 1 calc R U . . .


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_1 C2_1 1.644(18) . ?
C1_1 H1A_1 0.9800 . ?
C1_1 H1B_1 0.9800 . ?
C1_1 H1C_1 0.9800 . ?
C2_1 C3_1 1.377(12) . ?
C2_1 C7_1 1.380(12) . ?
C3_1 C4_1 1.375(12) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.374(11) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.407(11) . ?
C5_1 H5_1 0.9500 . ?
C6_1 C7_1 1.390(12) . ?
C6_1 H6_1 0.9500 . ?
C7_1 H7_1 0.9500 . ?
O1_2 C5_2 1.475(2) . ?
O1_2 C2_2 1.4833(19) . ?
O1_2 B13_4 1.6245(19) . ?
C2_2 C3_2 1.515(2) . ?
C2_2 H2A_2 0.9900 . ?
C2_2 H2AB_2 0.9900 . ?
C3_2 C4_2 1.519(3) . ?
C3_2 H3A_2 0.9900 . ?
C3_2 H3AB_2 0.9900 . ?
C4_2 C5_2 1.504(2) . ?
C4_2 H4A_2 0.9900 . ?
C4_2 H4AB_2 0.9900 . ?
C5_2 H5A_2 0.9900 . ?
C5_2 H5AB_2 0.9900 . ?
C1_3 C6_3 1.406(2) . ?
C1_3 C2_3 1.407(2) . ?
C1_3 B1_5 1.572(2) . ?
C3_3 C4_3 1.389(3) . ?
C3_3 C2_3 1.398(2) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.387(3) . ?
C4_3 H4_3 0.9500 . ?
C5_3 C6_3 1.390(2) . ?
C5_3 H5_3 0.9500 . ?
C6_3 H6_3 0.9500 . ?
C7_3 C8_3 1.398(2) . ?
C7_3 C12_3 1.401(2) . ?
C7_3 C2_3 1.486(2) . ?
C8_3 C9_3 1.393(2) . ?
C8_3 H8_3 0.9500 . ?
C9_3 C10_3 1.392(3) . ?
C9_3 H9_3 0.9500 . ?
C10_3 C11_3 1.385(3) . ?
C10_3 H10_3 0.9500 . ?
C11_3 C12_3 1.383(3) . ?
C11_3 H11_3 0.9500 . ?
C12_3 H12_3 0.9500 . ?
C1_4 C6_4 1.406(2) . ?
C1_4 C2_4 1.412(2) . ?
C1_4 B1_5 1.541(2) . ?
C2_4 C3_4 1.389(2) . ?
C2_4 H2_4 0.9500 . ?
C3_4 C4_4 1.396(2) . ?
C3_4 H3_4 0.9500 . ?
C4_4 C5_4 1.394(2) . ?
C4_4 H4_4 0.9500 . ?
C5_4 C6_4 1.399(2) . ?
C5_4 C8_4 1.485(2) . ?
C6_4 B13_4 1.595(2) . ?
C7_4 C12_4 1.395(2) . ?
C7_4 C8_4 1.419(2) . ?
C7_4 B13_4 1.622(2) . ?
C8_4 C9_4 1.392(2) . ?
C9_4 C10_4 1.395(3) . ?
C9_4 H9_4 0.9500 . ?
C10_4 C11_4 1.385(3) . ?
C10_4 H10_4 0.9500 . ?
C11_4 C12_4 1.402(2) . ?
C11_4 H11_4 0.9500 . ?
C12_4 H12_4 0.9500 . ?
B13_4 C2_6 1.624(2) . ?
B1_5 C1_6 1.602(2) . ?
C1_6 B6_6 1.705(2) . ?
C1_6 B3_6 1.711(2) . ?
C1_6 C2_6 1.717(2) . ?
C1_6 B5_6 1.721(2) . ?
C1_6 B4_6 1.735(2) . ?
C2_6 B7_6 1.707(2) . ?
C2_6 B8_6 1.717(2) . ?
C2_6 B4_6 1.728(2) . ?
C2_6 B3_6 1.739(2) . ?
B3_6 B9_6 1.775(3) . ?
B3_6 B6_6 1.782(2) . ?
B3_6 B7_6 1.784(3) . ?
B3_6 H3_6 1.06(2) . ?
B4_6 B10_6 1.773(3) . ?
B4_6 B8_6 1.777(3) . ?
B4_6 B5_6 1.794(3) . ?
B4_6 H4_6 1.08(2) . ?
B5_6 B6_6 1.766(2) . ?
B5_6 B12_6 1.773(3) . ?
B5_6 B10_6 1.775(3) . ?
B5_6 H5_6 1.09(2) . ?
B6_6 B9_6 1.769(3) . ?
B6_6 B12_6 1.776(3) . ?
B6_6 H6_6 1.05(2) . ?
B7_6 B8_6 1.762(3) . ?
B7_6 B11_6 1.780(3) . ?
B7_6 B9_6 1.781(3) . ?
B7_6 H7_6 1.07(2) . ?
B8_6 B11_6 1.777(3) . ?
B8_6 B10_6 1.779(3) . ?
B8_6 H8_6 1.08(2) . ?
B9_6 B12_6 1.792(3) . ?
B9_6 B11_6 1.794(3) . ?
B9_6 H9_6 1.11(2) . ?
B10_6 B12_6 1.788(3) . ?
B10_6 B11_6 1.792(3) . ?
B10_6 H10_6 1.09(2) . ?
B11_6 B12_6 1.773(3) . ?
B11_6 H11_6 1.16(2) . ?
B12_6 H12_6 1.10(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2_1 C1_1 H1A_1 109.5 . . ?
C2_1 C1_1 H1B_1 109.5 . . ?
H1A_1 C1_1 H1B_1 109.5 . . ?
C2_1 C1_1 H1C_1 109.5 . . ?
H1A_1 C1_1 H1C_1 109.5 . . ?
H1B_1 C1_1 H1C_1 109.5 . . ?
C3_1 C2_1 C7_1 118.1(11) . . ?
C3_1 C2_1 C1_1 131.0(9) . . ?
C7_1 C2_1 C1_1 110.9(9) . . ?
C4_1 C3_1 C2_1 120.9(11) . . ?
C4_1 C3_1 H3_1 119.6 . . ?
C2_1 C3_1 H3_1 119.6 . . ?
C5_1 C4_1 C3_1 121.3(10) . . ?
C5_1 C4_1 H4_1 119.3 . . ?
C3_1 C4_1 H4_1 119.3 . . ?
C4_1 C5_1 C6_1 118.8(10) . . ?
C4_1 C5_1 H5_1 120.6 . . ?
C6_1 C5_1 H5_1 120.6 . . ?
C7_1 C6_1 C5_1 118.6(10) . . ?
C7_1 C6_1 H6_1 120.7 . . ?
C5_1 C6_1 H6_1 120.7 . . ?
C2_1 C7_1 C6_1 122.0(10) . . ?
C2_1 C7_1 H7_1 119.0 . . ?
C6_1 C7_1 H7_1 119.0 . . ?
C5_2 O1_2 C2_2 109.19(11) . . ?
C5_2 O1_2 B13_4 118.88(12) . . ?
C2_2 O1_2 B13_4 120.35(12) . . ?
O1_2 C2_2 C3_2 104.72(14) . . ?
O1_2 C2_2 H2A_2 110.8 . . ?
C3_2 C2_2 H2A_2 110.8 . . ?
O1_2 C2_2 H2AB_2 110.8 . . ?
C3_2 C2_2 H2AB_2 110.8 . . ?
H2A_2 C2_2 H2AB_2 108.9 . . ?
C2_2 C3_2 C4_2 103.36(14) . . ?
C2_2 C3_2 H3A_2 111.1 . . ?
C4_2 C3_2 H3A_2 111.1 . . ?
C2_2 C3_2 H3AB_2 111.1 . . ?
C4_2 C3_2 H3AB_2 111.1 . . ?
H3A_2 C3_2 H3AB_2 109.1 . . ?
C5_2 C4_2 C3_2 102.34(14) . . ?
C5_2 C4_2 H4A_2 111.3 . . ?
C3_2 C4_2 H4A_2 111.3 . . ?
C5_2 C4_2 H4AB_2 111.3 . . ?
C3_2 C4_2 H4AB_2 111.3 . . ?
H4A_2 C4_2 H4AB_2 109.2 . . ?
O1_2 C5_2 C4_2 103.48(14) . . ?
O1_2 C5_2 H5A_2 111.1 . . ?
C4_2 C5_2 H5A_2 111.1 . . ?
O1_2 C5_2 H5AB_2 111.1 . . ?
C4_2 C5_2 H5AB_2 111.1 . . ?
H5A_2 C5_2 H5AB_2 109.0 . . ?
C6_3 C1_3 C2_3 118.14(14) . . ?
C6_3 C1_3 B1_5 116.97(13) . . ?
C2_3 C1_3 B1_5 124.86(14) . . ?
C4_3 C3_3 C2_3 121.14(15) . . ?
C4_3 C3_3 H3_3 119.4 . . ?
C2_3 C3_3 H3_3 119.4 . . ?
C5_3 C4_3 C3_3 119.68(15) . . ?
C5_3 C4_3 H4_3 120.2 . . ?
C3_3 C4_3 H4_3 120.2 . . ?
C4_3 C5_3 C6_3 119.71(15) . . ?
C4_3 C5_3 H5_3 120.1 . . ?
C6_3 C5_3 H5_3 120.1 . . ?
C5_3 C6_3 C1_3 121.58(15) . . ?
C5_3 C6_3 H6_3 119.2 . . ?
C1_3 C6_3 H6_3 119.2 . . ?
C8_3 C7_3 C12_3 118.56(16) . . ?
C8_3 C7_3 C2_3 121.03(15) . . ?
C12_3 C7_3 C2_3 120.40(16) . . ?
C9_3 C8_3 C7_3 120.71(17) . . ?
C9_3 C8_3 H8_3 119.6 . . ?
C7_3 C8_3 H8_3 119.6 . . ?
C10_3 C9_3 C8_3 119.85(18) . . ?
C10_3 C9_3 H9_3 120.1 . . ?
C8_3 C9_3 H9_3 120.1 . . ?
C11_3 C10_3 C9_3 119.72(17) . . ?
C11_3 C10_3 H10_3 120.1 . . ?
C9_3 C10_3 H10_3 120.1 . . ?
C12_3 C11_3 C10_3 120.61(18) . . ?
C12_3 C11_3 H11_3 119.7 . . ?
C10_3 C11_3 H11_3 119.7 . . ?
C11_3 C12_3 C7_3 120.51(18) . . ?
C11_3 C12_3 H12_3 119.7 . . ?
C7_3 C12_3 H12_3 119.7 . . ?
C3_3 C2_3 C1_3 119.72(15) . . ?
C3_3 C2_3 C7_3 119.57(14) . . ?
C1_3 C2_3 C7_3 120.70(14) . . ?
C6_4 C1_4 C2_4 117.81(15) . . ?
C6_4 C1_4 B1_5 118.63(14) . . ?
C2_4 C1_4 B1_5 122.79(14) . . ?
C3_4 C2_4 C1_4 120.54(15) . . ?
C3_4 C2_4 H2_4 119.7 . . ?
C1_4 C2_4 H2_4 119.7 . . ?
C2_4 C3_4 C4_4 121.01(16) . . ?
C2_4 C3_4 H3_4 119.5 . . ?
C4_4 C3_4 H3_4 119.5 . . ?
C5_4 C4_4 C3_4 119.00(15) . . ?
C5_4 C4_4 H4_4 120.5 . . ?
C3_4 C4_4 H4_4 120.5 . . ?
C4_4 C5_4 C6_4 120.23(14) . . ?
C4_4 C5_4 C8_4 129.85(15) . . ?
C6_4 C5_4 C8_4 109.79(14) . . ?
C5_4 C6_4 C1_4 120.91(15) . . ?
C5_4 C6_4 B13_4 110.08(13) . . ?
C1_4 C6_4 B13_4 129.01(14) . . ?
C12_4 C7_4 C8_4 118.23(15) . . ?
C12_4 C7_4 B13_4 133.82(15) . . ?
C8_4 C7_4 B13_4 107.93(13) . . ?
C9_4 C8_4 C7_4 121.40(16) . . ?
C9_4 C8_4 C5_4 127.61(16) . . ?
C7_4 C8_4 C5_4 110.84(14) . . ?
C8_4 C9_4 C10_4 119.14(17) . . ?
C8_4 C9_4 H9_4 120.4 . . ?
C10_4 C9_4 H9_4 120.4 . . ?
C11_4 C10_4 C9_4 120.34(16) . . ?
C11_4 C10_4 H10_4 119.8 . . ?
C9_4 C10_4 H10_4 119.8 . . ?
C10_4 C11_4 C12_4 120.65(17) . . ?
C10_4 C11_4 H11_4 119.7 . . ?
C12_4 C11_4 H11_4 119.7 . . ?
C7_4 C12_4 C11_4 120.22(17) . . ?
C7_4 C12_4 H12_4 119.9 . . ?
C11_4 C12_4 H12_4 119.9 . . ?
C6_4 B13_4 C7_4 99.97(13) . . ?
C6_4 B13_4 C2_6 112.14(13) . . ?
C7_4 B13_4 C2_6 123.91(14) . . ?
C6_4 B13_4 O1_2 105.76(12) . . ?
C7_4 B13_4 O1_2 107.43(12) . . ?
C2_6 B13_4 O1_2 106.33(12) . . ?
C1_4 B1_5 C1_3 122.21(14) . . ?
C1_4 B1_5 C1_6 118.10(13) . . ?
C1_3 B1_5 C1_6 118.28(14) . . ?
B1_5 C1_6 B6_6 122.54(12) . . ?
B1_5 C1_6 B3_6 121.33(12) . . ?
B6_6 C1_6 B3_6 62.91(10) . . ?
B1_5 C1_6 C2_6 119.60(13) . . ?
B6_6 C1_6 C2_6 110.83(12) . . ?
B3_6 C1_6 C2_6 60.96(9) . . ?
B1_5 C1_6 B5_6 118.00(13) . . ?
B6_6 C1_6 B5_6 62.07(10) . . ?
B3_6 C1_6 B5_6 113.74(13) . . ?
C2_6 C1_6 B5_6 110.27(12) . . ?
B1_5 C1_6 B4_6 114.65(13) . . ?
B6_6 C1_6 B4_6 113.21(12) . . ?
B3_6 C1_6 B4_6 112.36(12) . . ?
C2_6 C1_6 B4_6 60.05(9) . . ?
B5_6 C1_6 B4_6 62.52(10) . . ?
B13_4 C2_6 B7_6 128.26(13) . . ?
B13_4 C2_6 C1_6 114.05(12) . . ?
B7_6 C2_6 C1_6 108.77(12) . . ?
B13_4 C2_6 B8_6 124.08(13) . . ?
B7_6 C2_6 B8_6 61.95(11) . . ?
C1_6 C2_6 B8_6 109.35(12) . . ?
B13_4 C2_6 B4_6 113.16(13) . . ?
B7_6 C2_6 B4_6 112.48(13) . . ?
C1_6 C2_6 B4_6 60.51(9) . . ?
B8_6 C2_6 B4_6 62.10(11) . . ?
B13_4 C2_6 B3_6 119.03(12) . . ?
B7_6 C2_6 B3_6 62.34(10) . . ?
C1_6 C2_6 B3_6 59.34(9) . . ?
B8_6 C2_6 B3_6 112.70(13) . . ?
B4_6 C2_6 B3_6 111.38(12) . . ?
C1_6 B3_6 C2_6 59.69(9) . . ?
C1_6 B3_6 B9_6 105.24(12) . . ?
C2_6 B3_6 B9_6 105.54(12) . . ?
C1_6 B3_6 B6_6 58.38(9) . . ?
C2_6 B3_6 B6_6 106.26(12) . . ?
B9_6 B3_6 B6_6 59.64(10) . . ?
C1_6 B3_6 B7_6 105.58(12) . . ?
C2_6 B3_6 B7_6 57.96(10) . . ?
B9_6 B3_6 B7_6 60.07(10) . . ?
B6_6 B3_6 B7_6 107.31(13) . . ?
C1_6 B3_6 H3_6 123.5 . . ?
C2_6 B3_6 H3_6 123.2 . . ?
B9_6 B3_6 H3_6 122.9 . . ?
B6_6 B3_6 H3_6 122.3 . . ?
B7_6 B3_6 H3_6 122.6 . . ?
C2_6 B4_6 C1_6 59.44(9) . . ?
C2_6 B4_6 B10_6 106.11(13) . . ?
C1_6 B4_6 B10_6 105.16(13) . . ?
C2_6 B4_6 B8_6 58.66(10) . . ?
C1_6 B4_6 B8_6 105.82(13) . . ?
B10_6 B4_6 B8_6 60.16(11) . . ?
C2_6 B4_6 B5_6 106.45(12) . . ?
C1_6 B4_6 B5_6 58.35(9) . . ?
B10_6 B4_6 B5_6 59.68(11) . . ?
B8_6 B4_6 B5_6 107.67(14) . . ?
C2_6 B4_6 H4_6 122.9 . . ?
C1_6 B4_6 H4_6 123.7 . . ?
B10_6 B4_6 H4_6 122.8 . . ?
B8_6 B4_6 H4_6 122.2 . . ?
B5_6 B4_6 H4_6 122.2 . . ?
C1_6 B5_6 B6_6 58.51(9) . . ?
C1_6 B5_6 B12_6 105.48(12) . . ?
B6_6 B5_6 B12_6 60.25(10) . . ?
C1_6 B5_6 B10_6 105.68(13) . . ?
B6_6 B5_6 B10_6 108.54(13) . . ?
B12_6 B5_6 B10_6 60.53(11) . . ?
C1_6 B5_6 B4_6 59.13(10) . . ?
B6_6 B5_6 B4_6 107.56(12) . . ?
B12_6 B5_6 B4_6 107.80(13) . . ?
B10_6 B5_6 B4_6 59.57(11) . . ?
C1_6 B5_6 H5_6 124.1 . . ?
B6_6 B5_6 H5_6 121.6 . . ?
B12_6 B5_6 H5_6 122.0 . . ?
B10_6 B5_6 H5_6 121.9 . . ?
B4_6 B5_6 H5_6 121.9 . . ?
C1_6 B6_6 B5_6 59.42(10) . . ?
C1_6 B6_6 B9_6 105.77(12) . . ?
B5_6 B6_6 B9_6 108.76(13) . . ?
C1_6 B6_6 B12_6 106.03(12) . . ?
B5_6 B6_6 B12_6 60.05(11) . . ?
B9_6 B6_6 B12_6 60.73(10) . . ?
C1_6 B6_6 B3_6 58.71(9) . . ?
B5_6 B6_6 B3_6 108.16(12) . . ?
B9_6 B6_6 B3_6 59.98(10) . . ?
B12_6 B6_6 B3_6 108.44(12) . . ?
C1_6 B6_6 H6_6 123.9 . . ?
B5_6 B6_6 H6_6 121.2 . . ?
B9_6 B6_6 H6_6 121.7 . . ?
B12_6 B6_6 H6_6 121.7 . . ?
B3_6 B6_6 H6_6 121.6 . . ?
C2_6 B7_6 B8_6 59.31(10) . . ?
C2_6 B7_6 B11_6 106.56(13) . . ?
B8_6 B7_6 B11_6 60.22(11) . . ?
C2_6 B7_6 B9_6 106.62(12) . . ?
B8_6 B7_6 B9_6 108.71(13) . . ?
B11_6 B7_6 B9_6 60.49(11) . . ?
C2_6 B7_6 B3_6 59.70(10) . . ?
B8_6 B7_6 B3_6 108.44(13) . . ?
B11_6 B7_6 B3_6 108.25(13) . . ?
B9_6 B7_6 B3_6 59.72(10) . . ?
C2_6 B7_6 H7_6 123.1 . . ?
B8_6 B7_6 H7_6 121.2 . . ?
B11_6 B7_6 H7_6 121.8 . . ?
B9_6 B7_6 H7_6 121.8 . . ?
B3_6 B7_6 H7_6 121.5 . . ?
C2_6 B8_6 B7_6 58.74(10) . . ?
C2_6 B8_6 B4_6 59.24(10) . . ?
B7_6 B8_6 B4_6 107.57(13) . . ?
C2_6 B8_6 B11_6 106.26(13) . . ?
B7_6 B8_6 B11_6 60.39(11) . . ?
B4_6 B8_6 B11_6 108.11(13) . . ?
C2_6 B8_6 B10_6 106.27(13) . . ?
B7_6 B8_6 B10_6 108.54(13) . . ?
B4_6 B8_6 B10_6 59.80(11) . . ?
B11_6 B8_6 B10_6 60.51(11) . . ?
C2_6 B8_6 H8_6 123.6 . . ?
B7_6 B8_6 H8_6 121.6 . . ?
B4_6 B8_6 H8_6 121.8 . . ?
B11_6 B8_6 H8_6 121.7 . . ?
B10_6 B8_6 H8_6 121.7 . . ?
B6_6 B9_6 B3_6 60.38(10) . . ?
B6_6 B9_6 B7_6 108.01(13) . . ?
B3_6 B9_6 B7_6 60.20(10) . . ?
B6_6 B9_6 B12_6 59.84(10) . . ?
B3_6 B9_6 B12_6 108.05(13) . . ?
B7_6 B9_6 B12_6 107.13(13) . . ?
B6_6 B9_6 B11_6 107.40(13) . . ?
B3_6 B9_6 B11_6 108.02(13) . . ?
B7_6 B9_6 B11_6 59.73(11) . . ?
B12_6 B9_6 B11_6 59.27(10) . . ?
B6_6 B9_6 H9_6 121.7 . . ?
B3_6 B9_6 H9_6 121.3 . . ?
B7_6 B9_6 H9_6 121.9 . . ?
B12_6 B9_6 H9_6 122.2 . . ?
B11_6 B9_6 H9_6 122.2 . . ?
B4_6 B10_6 B5_6 60.75(11) . . ?
B4_6 B10_6 B8_6 60.04(11) . . ?
B5_6 B10_6 B8_6 108.41(13) . . ?
B4_6 B10_6 B12_6 108.06(13) . . ?
B5_6 B10_6 B12_6 59.68(11) . . ?
B8_6 B10_6 B12_6 107.41(13) . . ?
B4_6 B10_6 B11_6 107.66(13) . . ?
B5_6 B10_6 B11_6 107.37(13) . . ?
B8_6 B10_6 B11_6 59.70(11) . . ?
B12_6 B10_6 B11_6 59.38(11) . . ?
B4_6 B10_6 H10_6 121.4 . . ?
B5_6 B10_6 H10_6 121.5 . . ?
B8_6 B10_6 H10_6 121.8 . . ?
B12_6 B10_6 H10_6 122.2 . . ?
B11_6 B10_6 H10_6 122.4 . . ?
B12_6 B11_6 B8_6 108.13(14) . . ?
B12_6 B11_6 B7_6 108.00(13) . . ?
B8_6 B11_6 B7_6 59.38(11) . . ?
B12_6 B11_6 B10_6 60.20(11) . . ?
B8_6 B11_6 B10_6 59.79(11) . . ?
B7_6 B11_6 B10_6 107.18(14) . . ?
B12_6 B11_6 B9_6 60.30(10) . . ?
B8_6 B11_6 B9_6 107.47(13) . . ?
B7_6 B11_6 B9_6 59.78(10) . . ?
B10_6 B11_6 B9_6 107.91(13) . . ?
B12_6 B11_6 H11_6 121.3 . . ?
B8_6 B11_6 H11_6 122.1 . . ?
B7_6 B11_6 H11_6 122.2 . . ?
B10_6 B11_6 H11_6 122.0 . . ?
B9_6 B11_6 H11_6 121.8 . . ?
B5_6 B12_6 B11_6 108.29(13) . . ?
B5_6 B12_6 B6_6 59.70(10) . . ?
B11_6 B12_6 B6_6 108.01(13) . . ?
B5_6 B12_6 B10_6 59.79(11) . . ?
B11_6 B12_6 B10_6 60.42(11) . . ?
B6_6 B12_6 B10_6 107.52(13) . . ?
B5_6 B12_6 B9_6 107.45(13) . . ?
B11_6 B12_6 B9_6 60.43(11) . . ?
B6_6 B12_6 B9_6 59.44(10) . . ?
B10_6 B12_6 B9_6 108.19(13) . . ?
B5_6 B12_6 H12_6 122.0 . . ?
B11_6 B12_6 H12_6 121.2 . . ?
B6_6 B12_6 H12_6 122.2 . . ?
B10_6 B12_6 H12_6 121.7 . . ?
B9_6 B12_6 H12_6 121.9 . . ?

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
C7_1 C2_1 C3_1 C4_1 -5.5(17) . . . . ?
C1_1 C2_1 C3_1 C4_1 171.7(14) . . . . ?
C2_1 C3_1 C4_1 C5_1 6(2) . . . . ?
C3_1 C4_1 C5_1 C6_1 -0.3(19) . . . . ?
C4_1 C5_1 C6_1 C7_1 -4.7(16) . . . . ?
C3_1 C2_1 C7_1 C6_1 0(2) . . . . ?
C1_1 C2_1 C7_1 C6_1 -177.4(15) . . . . ?
C5_1 C6_1 C7_1 C2_1 5(3) . . . . ?
C5_2 O1_2 C2_2 C3_2 -2.56(18) . . . . ?
B13_4 O1_2 C2_2 C3_2 140.22(14) . . . . ?
O1_2 C2_2 C3_2 C4_2 26.32(18) . . . . ?
C2_2 C3_2 C4_2 C5_2 -40.04(19) . . . . ?
C2_2 O1_2 C5_2 C4_2 -22.48(17) . . . . ?
B13_4 O1_2 C5_2 C4_2 -165.89(13) . . . . ?
C3_2 C4_2 C5_2 O1_2 38.26(17) . . . . ?
C2_3 C3_3 C4_3 C5_3 -0.4(3) . . . . ?
C3_3 C4_3 C5_3 C6_3 0.5(3) . . . . ?
C4_3 C5_3 C6_3 C1_3 0.7(3) . . . . ?
C2_3 C1_3 C6_3 C5_3 -1.9(3) . . . . ?
B1_5 C1_3 C6_3 C5_3 176.31(16) . . . . ?
C12_3 C7_3 C8_3 C9_3 -0.7(2) . . . . ?
C2_3 C7_3 C8_3 C9_3 178.85(15) . . . . ?
C7_3 C8_3 C9_3 C10_3 1.8(3) . . . . ?
C8_3 C9_3 C10_3 C11_3 -1.1(3) . . . . ?
C9_3 C10_3 C11_3 C12_3 -0.6(3) . . . . ?
C10_3 C11_3 C12_3 C7_3 1.7(3) . . . . ?
C8_3 C7_3 C12_3 C11_3 -1.0(3) . . . . ?
C2_3 C7_3 C12_3 C11_3 179.42(16) . . . . ?
C4_3 C3_3 C2_3 C1_3 -0.8(3) . . . . ?
C4_3 C3_3 C2_3 C7_3 178.79(16) . . . . ?
C6_3 C1_3 C2_3 C3_3 1.9(3) . . . . ?
B1_5 C1_3 C2_3 C3_3 -176.13(15) . . . . ?
C6_3 C1_3 C2_3 C7_3 -177.66(15) . . . . ?
B1_5 C1_3 C2_3 C7_3 4.3(3) . . . . ?
C8_3 C7_3 C2_3 C3_3 -132.42(17) . . . . ?
C12_3 C7_3 C2_3 C3_3 47.1(2) . . . . ?
C8_3 C7_3 C2_3 C1_3 47.2(2) . . . . ?
C12_3 C7_3 C2_3 C1_3 -133.26(17) . . . . ?
C6_4 C1_4 C2_4 C3_4 3.3(2) . . . . ?
B1_5 C1_4 C2_4 C3_4 -166.49(15) . . . . ?
C1_4 C2_4 C3_4 C4_4 2.6(2) . . . . ?
C2_4 C3_4 C4_4 C5_4 -4.2(2) . . . . ?
C3_4 C4_4 C5_4 C6_4 -0.3(2) . . . . ?
C3_4 C4_4 C5_4 C8_4 175.07(15) . . . . ?
C4_4 C5_4 C6_4 C1_4 6.4(2) . . . . ?
C8_4 C5_4 C6_4 C1_4 -169.80(14) . . . . ?
C4_4 C5_4 C6_4 B13_4 -174.65(14) . . . . ?
C8_4 C5_4 C6_4 B13_4 9.11(17) . . . . ?
C2_4 C1_4 C6_4 C5_4 -7.8(2) . . . . ?
B1_5 C1_4 C6_4 C5_4 162.41(14) . . . . ?
C2_4 C1_4 C6_4 B13_4 173.48(15) . . . . ?
B1_5 C1_4 C6_4 B13_4 -16.3(2) . . . . ?
C12_4 C7_4 C8_4 C9_4 -0.3(2) . . . . ?
B13_4 C7_4 C8_4 C9_4 178.16(14) . . . . ?
C12_4 C7_4 C8_4 C5_4 175.57(14) . . . . ?
B13_4 C7_4 C8_4 C5_4 -5.95(17) . . . . ?
C4_4 C5_4 C8_4 C9_4 -2.1(3) . . . . ?
C6_4 C5_4 C8_4 C9_4 173.68(15) . . . . ?
C4_4 C5_4 C8_4 C7_4 -177.66(15) . . . . ?
C6_4 C5_4 C8_4 C7_4 -1.89(18) . . . . ?
C7_4 C8_4 C9_4 C10_4 1.2(2) . . . . ?
C5_4 C8_4 C9_4 C10_4 -173.99(15) . . . . ?
C8_4 C9_4 C10_4 C11_4 -0.8(2) . . . . ?
C9_4 C10_4 C11_4 C12_4 -0.3(3) . . . . ?
C8_4 C7_4 C12_4 C11_4 -0.8(2) . . . . ?
B13_4 C7_4 C12_4 C11_4 -178.84(16) . . . . ?
C10_4 C11_4 C12_4 C7_4 1.2(3) . . . . ?
C5_4 C6_4 B13_4 C7_4 -11.70(16) . . . . ?
C1_4 C6_4 B13_4 C7_4 167.09(15) . . . . ?
C5_4 C6_4 B13_4 C2_6 -144.78(13) . . . . ?
C1_4 C6_4 B13_4 C2_6 34.0(2) . . . . ?
C5_4 C6_4 B13_4 O1_2 99.74(14) . . . . ?
C1_4 C6_4 B13_4 O1_2 -81.47(19) . . . . ?
C12_4 C7_4 B13_4 C6_4 -171.53(17) . . . . ?
C8_4 C7_4 B13_4 C6_4 10.32(16) . . . . ?
C12_4 C7_4 B13_4 C2_6 -46.1(3) . . . . ?
C8_4 C7_4 B13_4 C2_6 135.71(15) . . . . ?
C12_4 C7_4 B13_4 O1_2 78.3(2) . . . . ?
C8_4 C7_4 B13_4 O1_2 -99.82(14) . . . . ?
C5_2 O1_2 B13_4 C6_4 -26.89(17) . . . . ?
C2_2 O1_2 B13_4 C6_4 -166.17(13) . . . . ?
C5_2 O1_2 B13_4 C7_4 79.19(16) . . . . ?
C2_2 O1_2 B13_4 C7_4 -60.09(17) . . . . ?
C5_2 O1_2 B13_4 C2_6 -146.28(13) . . . . ?
C2_2 O1_2 B13_4 C2_6 74.44(16) . . . . ?
C6_4 C1_4 B1_5 C1_3 -177.23(14) . . . . ?
C2_4 C1_4 B1_5 C1_3 -7.5(2) . . . . ?
C6_4 C1_4 B1_5 C1_6 -11.0(2) . . . . ?
C2_4 C1_4 B1_5 C1_6 158.71(14) . . . . ?
C6_3 C1_3 B1_5 C1_4 66.7(2) . . . . ?
C2_3 C1_3 B1_5 C1_4 -115.20(18) . . . . ?
C6_3 C1_3 B1_5 C1_6 -99.45(18) . . . . ?
C2_3 C1_3 B1_5 C1_6 78.6(2) . . . . ?
C1_4 B1_5 C1_6 B6_6 165.23(13) . . . . ?
C1_3 B1_5 C1_6 B6_6 -28.0(2) . . . . ?
C1_4 B1_5 C1_6 B3_6 89.35(17) . . . . ?
C1_3 B1_5 C1_6 B3_6 -103.91(16) . . . . ?
C1_4 B1_5 C1_6 C2_6 17.27(19) . . . . ?
C1_3 B1_5 C1_6 C2_6 -175.99(12) . . . . ?
C1_4 B1_5 C1_6 B5_6 -121.62(15) . . . . ?
C1_3 B1_5 C1_6 B5_6 45.12(19) . . . . ?
C1_4 B1_5 C1_6 B4_6 -50.95(18) . . . . ?
C1_3 B1_5 C1_6 B4_6 115.79(15) . . . . ?
C6_4 B13_4 C2_6 B7_6 -165.75(13) . . . . ?
C7_4 B13_4 C2_6 B7_6 74.3(2) . . . . ?
O1_2 B13_4 C2_6 B7_6 -50.61(19) . . . . ?
C6_4 B13_4 C2_6 C1_6 -22.56(17) . . . . ?
C7_4 B13_4 C2_6 C1_6 -142.46(14) . . . . ?
O1_2 B13_4 C2_6 C1_6 92.58(13) . . . . ?
C6_4 B13_4 C2_6 B8_6 115.18(16) . . . . ?
C7_4 B13_4 C2_6 B8_6 -4.7(2) . . . . ?
O1_2 B13_4 C2_6 B8_6 -129.68(14) . . . . ?
C6_4 B13_4 C2_6 B4_6 44.15(17) . . . . ?
C7_4 B13_4 C2_6 B4_6 -75.76(18) . . . . ?
O1_2 B13_4 C2_6 B4_6 159.29(11) . . . . ?
C6_4 B13_4 C2_6 B3_6 -89.54(16) . . . . ?
C7_4 B13_4 C2_6 B3_6 150.55(14) . . . . ?
O1_2 B13_4 C2_6 B3_6 25.59(17) . . . . ?
B1_5 C1_6 C2_6 B13_4 0.95(18) . . . . ?
B6_6 C1_6 C2_6 B13_4 -150.46(13) . . . . ?
B3_6 C1_6 C2_6 B13_4 -110.68(14) . . . . ?
B5_6 C1_6 C2_6 B13_4 142.72(13) . . . . ?
B4_6 C1_6 C2_6 B13_4 104.03(14) . . . . ?
B1_5 C1_6 C2_6 B7_6 151.16(13) . . . . ?
B6_6 C1_6 C2_6 B7_6 -0.26(15) . . . . ?
B3_6 C1_6 C2_6 B7_6 39.53(12) . . . . ?
B5_6 C1_6 C2_6 B7_6 -67.08(15) . . . . ?
B4_6 C1_6 C2_6 B7_6 -105.77(14) . . . . ?
B1_5 C1_6 C2_6 B8_6 -142.87(14) . . . . ?
B6_6 C1_6 C2_6 B8_6 65.72(15) . . . . ?
B3_6 C1_6 C2_6 B8_6 105.51(14) . . . . ?
B5_6 C1_6 C2_6 B8_6 -1.10(16) . . . . ?
B4_6 C1_6 C2_6 B8_6 -39.79(13) . . . . ?
B1_5 C1_6 C2_6 B4_6 -103.08(15) . . . . ?
B6_6 C1_6 C2_6 B4_6 105.51(13) . . . . ?
B3_6 C1_6 C2_6 B4_6 145.29(13) . . . . ?
B5_6 C1_6 C2_6 B4_6 38.69(12) . . . . ?
B1_5 C1_6 C2_6 B3_6 111.63(15) . . . . ?
B6_6 C1_6 C2_6 B3_6 -39.79(12) . . . . ?
B5_6 C1_6 C2_6 B3_6 -106.60(14) . . . . ?
B4_6 C1_6 C2_6 B3_6 -145.29(13) . . . . ?
B1_5 C1_6 B3_6 C2_6 -108.88(15) . . . . ?
B6_6 C1_6 B3_6 C2_6 137.80(12) . . . . ?
B5_6 C1_6 B3_6 C2_6 100.89(13) . . . . ?
B4_6 C1_6 B3_6 C2_6 32.24(12) . . . . ?
B1_5 C1_6 B3_6 B9_6 151.79(13) . . . . ?
B6_6 C1_6 B3_6 B9_6 38.46(11) . . . . ?
C2_6 C1_6 B3_6 B9_6 -99.34(12) . . . . ?
B5_6 C1_6 B3_6 B9_6 1.55(16) . . . . ?
B4_6 C1_6 B3_6 B9_6 -67.10(15) . . . . ?
B1_5 C1_6 B3_6 B6_6 113.33(15) . . . . ?
C2_6 C1_6 B3_6 B6_6 -137.80(12) . . . . ?
B5_6 C1_6 B3_6 B6_6 -36.91(12) . . . . ?
B4_6 C1_6 B3_6 B6_6 -105.55(14) . . . . ?
B1_5 C1_6 B3_6 B7_6 -145.65(14) . . . . ?
B6_6 C1_6 B3_6 B7_6 101.02(13) . . . . ?
C2_6 C1_6 B3_6 B7_6 -36.78(11) . . . . ?
B5_6 C1_6 B3_6 B7_6 64.11(15) . . . . ?
B4_6 C1_6 B3_6 B7_6 -4.54(17) . . . . ?
B13_4 C2_6 B3_6 C1_6 102.29(14) . . . . ?
B7_6 C2_6 B3_6 C1_6 -137.13(13) . . . . ?
B8_6 C2_6 B3_6 C1_6 -99.77(14) . . . . ?
B4_6 C2_6 B3_6 C1_6 -32.16(12) . . . . ?
B13_4 C2_6 B3_6 B9_6 -158.87(13) . . . . ?
B7_6 C2_6 B3_6 B9_6 -38.29(12) . . . . ?
C1_6 C2_6 B3_6 B9_6 98.84(13) . . . . ?
B8_6 C2_6 B3_6 B9_6 -0.93(16) . . . . ?
B4_6 C2_6 B3_6 B9_6 66.68(15) . . . . ?
B13_4 C2_6 B3_6 B6_6 138.87(14) . . . . ?
B7_6 C2_6 B3_6 B6_6 -100.55(13) . . . . ?
C1_6 C2_6 B3_6 B6_6 36.57(11) . . . . ?
B8_6 C2_6 B3_6 B6_6 -63.19(15) . . . . ?
B4_6 C2_6 B3_6 B6_6 4.42(16) . . . . ?
B13_4 C2_6 B3_6 B7_6 -120.58(15) . . . . ?
C1_6 C2_6 B3_6 B7_6 137.13(13) . . . . ?
B8_6 C2_6 B3_6 B7_6 37.36(13) . . . . ?
B4_6 C2_6 B3_6 B7_6 104.97(14) . . . . ?
B13_4 C2_6 B4_6 C1_6 -105.50(13) . . . . ?
B7_6 C2_6 B4_6 C1_6 99.55(13) . . . . ?
B8_6 C2_6 B4_6 C1_6 136.91(13) . . . . ?
B3_6 C2_6 B4_6 C1_6 31.73(12) . . . . ?
B13_4 C2_6 B4_6 B10_6 156.13(12) . . . . ?
B7_6 C2_6 B4_6 B10_6 1.19(16) . . . . ?
C1_6 C2_6 B4_6 B10_6 -98.37(13) . . . . ?
B8_6 C2_6 B4_6 B10_6 38.54(12) . . . . ?
B3_6 C2_6 B4_6 B10_6 -66.63(15) . . . . ?
B13_4 C2_6 B4_6 B8_6 117.59(14) . . . . ?
B7_6 C2_6 B4_6 B8_6 -37.35(12) . . . . ?
C1_6 C2_6 B4_6 B8_6 -136.91(13) . . . . ?
B3_6 C2_6 B4_6 B8_6 -105.17(14) . . . . ?
B13_4 C2_6 B4_6 B5_6 -141.42(13) . . . . ?
B7_6 C2_6 B4_6 B5_6 63.64(16) . . . . ?
C1_6 C2_6 B4_6 B5_6 -35.92(12) . . . . ?
B8_6 C2_6 B4_6 B5_6 100.99(15) . . . . ?
B3_6 C2_6 B4_6 B5_6 -4.18(17) . . . . ?
B1_5 C1_6 B4_6 C2_6 111.28(14) . . . . ?
B6_6 C1_6 B4_6 C2_6 -101.51(13) . . . . ?
B3_6 C1_6 B4_6 C2_6 -32.57(12) . . . . ?
B5_6 C1_6 B4_6 C2_6 -138.63(13) . . . . ?
B1_5 C1_6 B4_6 B10_6 -148.71(13) . . . . ?
B6_6 C1_6 B4_6 B10_6 -1.50(17) . . . . ?
B3_6 C1_6 B4_6 B10_6 67.44(16) . . . . ?
C2_6 C1_6 B4_6 B10_6 100.01(14) . . . . ?
B5_6 C1_6 B4_6 B10_6 -38.61(12) . . . . ?
B1_5 C1_6 B4_6 B8_6 148.61(13) . . . . ?
B6_6 C1_6 B4_6 B8_6 -64.17(16) . . . . ?
B3_6 C1_6 B4_6 B8_6 4.77(17) . . . . ?
C2_6 C1_6 B4_6 B8_6 37.34(12) . . . . ?
B5_6 C1_6 B4_6 B8_6 -101.29(14) . . . . ?
B1_5 C1_6 B4_6 B5_6 -110.10(15) . . . . ?
B6_6 C1_6 B4_6 B5_6 37.12(13) . . . . ?
B3_6 C1_6 B4_6 B5_6 106.06(14) . . . . ?
C2_6 C1_6 B4_6 B5_6 138.63(13) . . . . ?
B1_5 C1_6 B5_6 B6_6 -114.06(14) . . . . ?
B3_6 C1_6 B5_6 B6_6 37.24(12) . . . . ?
C2_6 C1_6 B5_6 B6_6 103.49(13) . . . . ?
B4_6 C1_6 B5_6 B6_6 141.11(13) . . . . ?
B1_5 C1_6 B5_6 B12_6 -153.40(13) . . . . ?
B6_6 C1_6 B5_6 B12_6 -39.34(11) . . . . ?
B3_6 C1_6 B5_6 B12_6 -2.10(16) . . . . ?
C2_6 C1_6 B5_6 B12_6 64.15(14) . . . . ?
B4_6 C1_6 B5_6 B12_6 101.77(14) . . . . ?
B1_5 C1_6 B5_6 B10_6 143.50(14) . . . . ?
B6_6 C1_6 B5_6 B10_6 -102.44(14) . . . . ?
B3_6 C1_6 B5_6 B10_6 -65.20(16) . . . . ?
C2_6 C1_6 B5_6 B10_6 1.05(16) . . . . ?
B4_6 C1_6 B5_6 B10_6 38.68(13) . . . . ?
B1_5 C1_6 B5_6 B4_6 104.83(15) . . . . ?
B6_6 C1_6 B5_6 B4_6 -141.11(13) . . . . ?
B3_6 C1_6 B5_6 B4_6 -103.87(14) . . . . ?
C2_6 C1_6 B5_6 B4_6 -37.63(12) . . . . ?
C2_6 B4_6 B5_6 C1_6 36.40(11) . . . . ?
B10_6 B4_6 B5_6 C1_6 135.75(14) . . . . ?
B8_6 B4_6 B5_6 C1_6 98.04(13) . . . . ?
C2_6 B4_6 B5_6 B6_6 2.24(17) . . . . ?
C1_6 B4_6 B5_6 B6_6 -34.16(12) . . . . ?
B10_6 B4_6 B5_6 B6_6 101.59(15) . . . . ?
B8_6 B4_6 B5_6 B6_6 63.88(16) . . . . ?
C2_6 B4_6 B5_6 B12_6 -61.33(16) . . . . ?
C1_6 B4_6 B5_6 B12_6 -97.74(13) . . . . ?
B10_6 B4_6 B5_6 B12_6 38.01(12) . . . . ?
B8_6 B4_6 B5_6 B12_6 0.30(17) . . . . ?
C2_6 B4_6 B5_6 B10_6 -99.35(14) . . . . ?
C1_6 B4_6 B5_6 B10_6 -135.75(14) . . . . ?
B8_6 B4_6 B5_6 B10_6 -37.71(12) . . . . ?
B1_5 C1_6 B6_6 B5_6 106.98(15) . . . . ?
B3_6 C1_6 B6_6 B5_6 -141.52(13) . . . . ?
C2_6 C1_6 B6_6 B5_6 -102.59(13) . . . . ?
B4_6 C1_6 B6_6 B5_6 -37.30(13) . . . . ?
B1_5 C1_6 B6_6 B9_6 -150.23(13) . . . . ?
B3_6 C1_6 B6_6 B9_6 -38.73(11) . . . . ?
C2_6 C1_6 B6_6 B9_6 0.20(15) . . . . ?
B5_6 C1_6 B6_6 B9_6 102.79(13) . . . . ?
B4_6 C1_6 B6_6 B9_6 65.49(15) . . . . ?
B1_5 C1_6 B6_6 B12_6 146.35(14) . . . . ?
B3_6 C1_6 B6_6 B12_6 -102.15(13) . . . . ?
C2_6 C1_6 B6_6 B12_6 -63.22(14) . . . . ?
B5_6 C1_6 B6_6 B12_6 39.37(12) . . . . ?
B4_6 C1_6 B6_6 B12_6 2.07(16) . . . . ?
B1_5 C1_6 B6_6 B3_6 -111.50(15) . . . . ?
C2_6 C1_6 B6_6 B3_6 38.93(11) . . . . ?
B5_6 C1_6 B6_6 B3_6 141.52(13) . . . . ?
B4_6 C1_6 B6_6 B3_6 104.22(13) . . . . ?
B12_6 B5_6 B6_6 C1_6 135.28(13) . . . . ?
B10_6 B5_6 B6_6 C1_6 97.40(14) . . . . ?
B4_6 B5_6 B6_6 C1_6 34.42(12) . . . . ?
C1_6 B5_6 B6_6 B9_6 -97.63(13) . . . . ?
B12_6 B5_6 B6_6 B9_6 37.65(12) . . . . ?
B10_6 B5_6 B6_6 B9_6 -0.23(17) . . . . ?
B4_6 B5_6 B6_6 B9_6 -63.21(16) . . . . ?
C1_6 B5_6 B6_6 B12_6 -135.28(13) . . . . ?
B10_6 B5_6 B6_6 B12_6 -37.88(12) . . . . ?
B4_6 B5_6 B6_6 B12_6 -100.86(14) . . . . ?
C1_6 B5_6 B6_6 B3_6 -34.03(12) . . . . ?
B12_6 B5_6 B6_6 B3_6 101.25(13) . . . . ?
B10_6 B5_6 B6_6 B3_6 63.37(16) . . . . ?
B4_6 B5_6 B6_6 B3_6 0.39(17) . . . . ?
C2_6 B3_6 B6_6 C1_6 -37.17(11) . . . . ?
B9_6 B3_6 B6_6 C1_6 -135.94(13) . . . . ?
B7_6 B3_6 B6_6 C1_6 -97.96(13) . . . . ?
C1_6 B3_6 B6_6 B5_6 34.32(12) . . . . ?
C2_6 B3_6 B6_6 B5_6 -2.85(16) . . . . ?
B9_6 B3_6 B6_6 B5_6 -101.62(14) . . . . ?
B7_6 B3_6 B6_6 B5_6 -63.65(16) . . . . ?
C1_6 B3_6 B6_6 B9_6 135.94(13) . . . . ?
C2_6 B3_6 B6_6 B9_6 98.77(13) . . . . ?
B7_6 B3_6 B6_6 B9_6 37.97(12) . . . . ?
C1_6 B3_6 B6_6 B12_6 97.93(13) . . . . ?
C2_6 B3_6 B6_6 B12_6 60.76(15) . . . . ?
B9_6 B3_6 B6_6 B12_6 -38.01(12) . . . . ?
B7_6 B3_6 B6_6 B12_6 -0.04(16) . . . . ?
B13_4 C2_6 B7_6 B8_6 -112.85(17) . . . . ?
C1_6 C2_6 B7_6 B8_6 102.45(13) . . . . ?
B4_6 C2_6 B7_6 B8_6 37.42(12) . . . . ?
B3_6 C2_6 B7_6 B8_6 140.63(13) . . . . ?
B13_4 C2_6 B7_6 B11_6 -151.68(14) . . . . ?
C1_6 C2_6 B7_6 B11_6 63.62(14) . . . . ?
B8_6 C2_6 B7_6 B11_6 -38.82(12) . . . . ?
B4_6 C2_6 B7_6 B11_6 -1.41(16) . . . . ?
B3_6 C2_6 B7_6 B11_6 101.80(13) . . . . ?
B13_4 C2_6 B7_6 B9_6 144.90(14) . . . . ?
C1_6 C2_6 B7_6 B9_6 0.20(16) . . . . ?
B8_6 C2_6 B7_6 B9_6 -102.25(14) . . . . ?
B4_6 C2_6 B7_6 B9_6 -64.83(15) . . . . ?
B3_6 C2_6 B7_6 B9_6 38.38(12) . . . . ?
B13_4 C2_6 B7_6 B3_6 106.52(16) . . . . ?
C1_6 C2_6 B7_6 B3_6 -38.18(11) . . . . ?
B8_6 C2_6 B7_6 B3_6 -140.63(13) . . . . ?
B4_6 C2_6 B7_6 B3_6 -103.21(13) . . . . ?
C1_6 B3_6 B7_6 C2_6 37.57(11) . . . . ?
B9_6 B3_6 B7_6 C2_6 136.46(13) . . . . ?
B6_6 B3_6 B7_6 C2_6 98.68(13) . . . . ?
C1_6 B3_6 B7_6 B8_6 2.47(16) . . . . ?
C2_6 B3_6 B7_6 B8_6 -35.10(12) . . . . ?
B9_6 B3_6 B7_6 B8_6 101.35(14) . . . . ?
B6_6 B3_6 B7_6 B8_6 63.58(16) . . . . ?
C1_6 B3_6 B7_6 B11_6 -61.34(16) . . . . ?
C2_6 B3_6 B7_6 B11_6 -98.92(14) . . . . ?
B9_6 B3_6 B7_6 B11_6 37.54(12) . . . . ?
B6_6 B3_6 B7_6 B11_6 -0.24(17) . . . . ?
C1_6 B3_6 B7_6 B9_6 -98.88(13) . . . . ?
C2_6 B3_6 B7_6 B9_6 -136.46(13) . . . . ?
B6_6 B3_6 B7_6 B9_6 -37.78(12) . . . . ?
B13_4 C2_6 B8_6 B7_6 119.12(16) . . . . ?
C1_6 C2_6 B8_6 B7_6 -101.49(13) . . . . ?
B4_6 C2_6 B8_6 B7_6 -140.56(13) . . . . ?
B3_6 C2_6 B8_6 B7_6 -37.52(12) . . . . ?
B13_4 C2_6 B8_6 B4_6 -100.32(16) . . . . ?
B7_6 C2_6 B8_6 B4_6 140.56(13) . . . . ?
C1_6 C2_6 B8_6 B4_6 39.07(12) . . . . ?
B3_6 C2_6 B8_6 B4_6 103.04(13) . . . . ?
B13_4 C2_6 B8_6 B11_6 157.95(14) . . . . ?
B7_6 C2_6 B8_6 B11_6 38.83(13) . . . . ?
C1_6 C2_6 B8_6 B11_6 -62.66(16) . . . . ?
B4_6 C2_6 B8_6 B11_6 -101.73(14) . . . . ?
B3_6 C2_6 B8_6 B11_6 1.31(17) . . . . ?
B13_4 C2_6 B8_6 B10_6 -138.73(15) . . . . ?
B7_6 C2_6 B8_6 B10_6 102.15(14) . . . . ?
C1_6 C2_6 B8_6 B10_6 0.66(17) . . . . ?
B4_6 C2_6 B8_6 B10_6 -38.41(13) . . . . ?
B3_6 C2_6 B8_6 B10_6 64.62(16) . . . . ?
B11_6 B7_6 B8_6 C2_6 136.18(13) . . . . ?
B9_6 B7_6 B8_6 C2_6 98.64(14) . . . . ?
B3_6 B7_6 B8_6 C2_6 35.27(12) . . . . ?
C2_6 B7_6 B8_6 B4_6 -34.93(12) . . . . ?
B11_6 B7_6 B8_6 B4_6 101.25(14) . . . . ?
B9_6 B7_6 B8_6 B4_6 63.71(17) . . . . ?
B3_6 B7_6 B8_6 B4_6 0.33(17) . . . . ?
C2_6 B7_6 B8_6 B11_6 -136.18(13) . . . . ?
B9_6 B7_6 B8_6 B11_6 -37.55(13) . . . . ?
B3_6 B7_6 B8_6 B11_6 -100.92(14) . . . . ?
C2_6 B7_6 B8_6 B10_6 -98.17(14) . . . . ?
B11_6 B7_6 B8_6 B10_6 38.01(13) . . . . ?
B9_6 B7_6 B8_6 B10_6 0.47(18) . . . . ?
B3_6 B7_6 B8_6 B10_6 -62.91(17) . . . . ?
C1_6 B4_6 B8_6 C2_6 -37.69(11) . . . . ?
B10_6 B4_6 B8_6 C2_6 -136.36(13) . . . . ?
B5_6 B4_6 B8_6 C2_6 -98.87(13) . . . . ?
C2_6 B4_6 B8_6 B7_6 34.73(12) . . . . ?
C1_6 B4_6 B8_6 B7_6 -2.97(17) . . . . ?
B10_6 B4_6 B8_6 B7_6 -101.64(14) . . . . ?
B5_6 B4_6 B8_6 B7_6 -64.14(16) . . . . ?
C2_6 B4_6 B8_6 B11_6 98.52(14) . . . . ?
C1_6 B4_6 B8_6 B11_6 60.82(16) . . . . ?
B10_6 B4_6 B8_6 B11_6 -37.85(12) . . . . ?
B5_6 B4_6 B8_6 B11_6 -0.35(17) . . . . ?
C2_6 B4_6 B8_6 B10_6 136.36(13) . . . . ?
C1_6 B4_6 B8_6 B10_6 98.67(14) . . . . ?
B5_6 B4_6 B8_6 B10_6 37.50(12) . . . . ?
C1_6 B6_6 B9_6 B3_6 38.14(11) . . . . ?
B5_6 B6_6 B9_6 B3_6 100.60(13) . . . . ?
B12_6 B6_6 B9_6 B3_6 137.95(13) . . . . ?
C1_6 B6_6 B9_6 B7_6 -0.07(16) . . . . ?
B5_6 B6_6 B9_6 B7_6 62.39(16) . . . . ?
B12_6 B6_6 B9_6 B7_6 99.75(14) . . . . ?
B3_6 B6_6 B9_6 B7_6 -38.21(12) . . . . ?
C1_6 B6_6 B9_6 B12_6 -99.82(13) . . . . ?
B5_6 B6_6 B9_6 B12_6 -37.36(12) . . . . ?
B3_6 B6_6 B9_6 B12_6 -137.95(13) . . . . ?
C1_6 B6_6 B9_6 B11_6 -63.09(15) . . . . ?
B5_6 B6_6 B9_6 B11_6 -0.63(17) . . . . ?
B12_6 B6_6 B9_6 B11_6 36.73(12) . . . . ?
B3_6 B6_6 B9_6 B11_6 -101.23(14) . . . . ?
C1_6 B3_6 B9_6 B6_6 -37.86(11) . . . . ?
C2_6 B3_6 B9_6 B6_6 -100.02(12) . . . . ?
B7_6 B3_6 B9_6 B6_6 -137.33(13) . . . . ?
C1_6 B3_6 B9_6 B7_6 99.46(13) . . . . ?
C2_6 B3_6 B9_6 B7_6 37.31(11) . . . . ?
B6_6 B3_6 B9_6 B7_6 137.33(13) . . . . ?
C1_6 B3_6 B9_6 B12_6 -0.35(15) . . . . ?
C2_6 B3_6 B9_6 B12_6 -62.50(15) . . . . ?
B6_6 B3_6 B9_6 B12_6 37.52(12) . . . . ?
B7_6 B3_6 B9_6 B12_6 -99.81(14) . . . . ?
C1_6 B3_6 B9_6 B11_6 62.32(15) . . . . ?
C2_6 B3_6 B9_6 B11_6 0.16(16) . . . . ?
B6_6 B3_6 B9_6 B11_6 100.18(14) . . . . ?
B7_6 B3_6 B9_6 B11_6 -37.15(12) . . . . ?
C2_6 B7_6 B9_6 B6_6 -0.08(17) . . . . ?
B8_6 B7_6 B9_6 B6_6 -62.61(16) . . . . ?
B11_6 B7_6 B9_6 B6_6 -100.04(14) . . . . ?
B3_6 B7_6 B9_6 B6_6 38.29(12) . . . . ?
C2_6 B7_6 B9_6 B3_6 -38.37(11) . . . . ?
B8_6 B7_6 B9_6 B3_6 -100.90(14) . . . . ?
B11_6 B7_6 B9_6 B3_6 -138.32(14) . . . . ?
C2_6 B7_6 B9_6 B12_6 63.00(16) . . . . ?
B8_6 B7_6 B9_6 B12_6 0.47(17) . . . . ?
B11_6 B7_6 B9_6 B12_6 -36.95(13) . . . . ?
B3_6 B7_6 B9_6 B12_6 101.37(14) . . . . ?
C2_6 B7_6 B9_6 B11_6 99.96(14) . . . . ?
B8_6 B7_6 B9_6 B11_6 37.43(13) . . . . ?
B3_6 B7_6 B9_6 B11_6 138.32(14) . . . . ?
C2_6 B4_6 B10_6 B5_6 99.94(13) . . . . ?
C1_6 B4_6 B10_6 B5_6 37.98(12) . . . . ?
B8_6 B4_6 B10_6 B5_6 137.79(13) . . . . ?
C2_6 B4_6 B10_6 B8_6 -37.84(12) . . . . ?
C1_6 B4_6 B10_6 B8_6 -99.81(13) . . . . ?
B5_6 B4_6 B10_6 B8_6 -137.79(13) . . . . ?
C2_6 B4_6 B10_6 B12_6 62.25(16) . . . . ?
C1_6 B4_6 B10_6 B12_6 0.29(17) . . . . ?
B8_6 B4_6 B10_6 B12_6 100.09(14) . . . . ?
B5_6 B4_6 B10_6 B12_6 -37.69(12) . . . . ?
C2_6 B4_6 B10_6 B11_6 -0.47(16) . . . . ?
C1_6 B4_6 B10_6 B11_6 -62.43(15) . . . . ?
B8_6 B4_6 B10_6 B11_6 37.38(12) . . . . ?
B5_6 B4_6 B10_6 B11_6 -100.41(14) . . . . ?
C1_6 B5_6 B10_6 B4_6 -38.47(12) . . . . ?
B6_6 B5_6 B10_6 B4_6 -99.91(14) . . . . ?
B12_6 B5_6 B10_6 B4_6 -137.66(13) . . . . ?
C1_6 B5_6 B10_6 B8_6 -0.63(18) . . . . ?
B6_6 B5_6 B10_6 B8_6 -62.07(17) . . . . ?
B12_6 B5_6 B10_6 B8_6 -99.82(15) . . . . ?
B4_6 B5_6 B10_6 B8_6 37.84(13) . . . . ?
C1_6 B5_6 B10_6 B12_6 99.19(13) . . . . ?
B6_6 B5_6 B10_6 B12_6 37.75(12) . . . . ?
B4_6 B5_6 B10_6 B12_6 137.66(13) . . . . ?
C1_6 B5_6 B10_6 B11_6 62.43(16) . . . . ?
B6_6 B5_6 B10_6 B11_6 0.99(17) . . . . ?
B12_6 B5_6 B10_6 B11_6 -36.76(13) . . . . ?
B4_6 B5_6 B10_6 B11_6 100.90(14) . . . . ?
C2_6 B8_6 B10_6 B4_6 38.15(12) . . . . ?
B7_6 B8_6 B10_6 B4_6 99.97(14) . . . . ?
B11_6 B8_6 B10_6 B4_6 137.94(13) . . . . ?
C2_6 B8_6 B10_6 B5_6 -0.01(18) . . . . ?
B7_6 B8_6 B10_6 B5_6 61.82(18) . . . . ?
B4_6 B8_6 B10_6 B5_6 -38.16(13) . . . . ?
B11_6 B8_6 B10_6 B5_6 99.78(14) . . . . ?
C2_6 B8_6 B10_6 B12_6 -63.05(17) . . . . ?
B7_6 B8_6 B10_6 B12_6 -1.23(18) . . . . ?
B4_6 B8_6 B10_6 B12_6 -101.20(14) . . . . ?
B11_6 B8_6 B10_6 B12_6 36.74(12) . . . . ?
C2_6 B8_6 B10_6 B11_6 -99.79(14) . . . . ?
B7_6 B8_6 B10_6 B11_6 -37.96(13) . . . . ?
B4_6 B8_6 B10_6 B11_6 -137.94(13) . . . . ?
C2_6 B8_6 B11_6 B12_6 62.54(16) . . . . ?
B7_6 B8_6 B11_6 B12_6 100.60(14) . . . . ?
B4_6 B8_6 B11_6 B12_6 0.27(17) . . . . ?
B10_6 B8_6 B11_6 B12_6 -37.27(12) . . . . ?
C2_6 B8_6 B11_6 B7_6 -38.06(12) . . . . ?
B4_6 B8_6 B11_6 B7_6 -100.34(14) . . . . ?
B10_6 B8_6 B11_6 B7_6 -137.87(13) . . . . ?
C2_6 B8_6 B11_6 B10_6 99.81(14) . . . . ?
B7_6 B8_6 B11_6 B10_6 137.87(13) . . . . ?
B4_6 B8_6 B11_6 B10_6 37.53(12) . . . . ?
C2_6 B8_6 B11_6 B9_6 -1.14(17) . . . . ?
B7_6 B8_6 B11_6 B9_6 36.93(12) . . . . ?
B4_6 B8_6 B11_6 B9_6 -63.41(16) . . . . ?
B10_6 B8_6 B11_6 B9_6 -100.95(14) . . . . ?
C2_6 B7_6 B11_6 B12_6 -62.43(16) . . . . ?
B8_6 B7_6 B11_6 B12_6 -100.83(15) . . . . ?
B9_6 B7_6 B11_6 B12_6 37.62(13) . . . . ?
B3_6 B7_6 B11_6 B12_6 0.42(18) . . . . ?
C2_6 B7_6 B11_6 B8_6 38.40(12) . . . . ?
B9_6 B7_6 B11_6 B8_6 138.46(14) . . . . ?
B3_6 B7_6 B11_6 B8_6 101.25(14) . . . . ?
C2_6 B7_6 B11_6 B10_6 1.04(16) . . . . ?
B8_6 B7_6 B11_6 B10_6 -37.36(12) . . . . ?
B9_6 B7_6 B11_6 B10_6 101.10(14) . . . . ?
B3_6 B7_6 B11_6 B10_6 63.90(16) . . . . ?
C2_6 B7_6 B11_6 B9_6 -100.06(13) . . . . ?
B8_6 B7_6 B11_6 B9_6 -138.46(14) . . . . ?
B3_6 B7_6 B11_6 B9_6 -37.20(12) . . . . ?
B4_6 B10_6 B11_6 B12_6 100.93(14) . . . . ?
B5_6 B10_6 B11_6 B12_6 36.89(13) . . . . ?
B8_6 B10_6 B11_6 B12_6 138.46(13) . . . . ?
B4_6 B10_6 B11_6 B8_6 -37.52(12) . . . . ?
B5_6 B10_6 B11_6 B8_6 -101.56(14) . . . . ?
B12_6 B10_6 B11_6 B8_6 -138.46(13) . . . . ?
B4_6 B10_6 B11_6 B7_6 -0.35(17) . . . . ?
B5_6 B10_6 B11_6 B7_6 -64.39(16) . . . . ?
B8_6 B10_6 B11_6 B7_6 37.17(12) . . . . ?
B12_6 B10_6 B11_6 B7_6 -101.28(14) . . . . ?
B4_6 B10_6 B11_6 B9_6 62.66(16) . . . . ?
B5_6 B10_6 B11_6 B9_6 -1.37(18) . . . . ?
B8_6 B10_6 B11_6 B9_6 100.19(14) . . . . ?
B12_6 B10_6 B11_6 B9_6 -38.27(12) . . . . ?
B6_6 B9_6 B11_6 B12_6 -36.98(12) . . . . ?
B3_6 B9_6 B11_6 B12_6 -100.70(14) . . . . ?
B7_6 B9_6 B11_6 B12_6 -138.06(14) . . . . ?
B6_6 B9_6 B11_6 B8_6 64.33(16) . . . . ?
B3_6 B9_6 B11_6 B8_6 0.60(17) . . . . ?
B7_6 B9_6 B11_6 B8_6 -36.75(12) . . . . ?
B12_6 B9_6 B11_6 B8_6 101.31(15) . . . . ?
B6_6 B9_6 B11_6 B7_6 101.08(14) . . . . ?
B3_6 B9_6 B11_6 B7_6 37.36(12) . . . . ?
B12_6 B9_6 B11_6 B7_6 138.06(14) . . . . ?
B6_6 B9_6 B11_6 B10_6 1.24(17) . . . . ?
B3_6 B9_6 B11_6 B10_6 -62.49(16) . . . . ?
B7_6 B9_6 B11_6 B10_6 -99.84(14) . . . . ?
B12_6 B9_6 B11_6 B10_6 38.22(13) . . . . ?
C1_6 B5_6 B12_6 B11_6 -62.09(15) . . . . ?
B6_6 B5_6 B12_6 B11_6 -100.60(14) . . . . ?
B10_6 B5_6 B12_6 B11_6 37.44(13) . . . . ?
B4_6 B5_6 B12_6 B11_6 -0.14(17) . . . . ?
C1_6 B5_6 B12_6 B6_6 38.51(11) . . . . ?
B10_6 B5_6 B12_6 B6_6 138.04(13) . . . . ?
B4_6 B5_6 B12_6 B6_6 100.46(13) . . . . ?
C1_6 B5_6 B12_6 B10_6 -99.53(13) . . . . ?
B6_6 B5_6 B12_6 B10_6 -138.04(13) . . . . ?
B4_6 B5_6 B12_6 B10_6 -37.58(12) . . . . ?
C1_6 B5_6 B12_6 B9_6 1.74(16) . . . . ?
B6_6 B5_6 B12_6 B9_6 -36.76(11) . . . . ?
B10_6 B5_6 B12_6 B9_6 101.28(14) . . . . ?
B4_6 B5_6 B12_6 B9_6 63.70(15) . . . . ?
B8_6 B11_6 B12_6 B5_6 -0.08(17) . . . . ?
B7_6 B11_6 B12_6 B5_6 62.73(17) . . . . ?
B10_6 B11_6 B12_6 B5_6 -37.17(13) . . . . ?
B9_6 B11_6 B12_6 B5_6 100.12(14) . . . . ?
B8_6 B11_6 B12_6 B6_6 -63.24(16) . . . . ?
B7_6 B11_6 B12_6 B6_6 -0.44(18) . . . . ?
B10_6 B11_6 B12_6 B6_6 -100.33(14) . . . . ?
B9_6 B11_6 B12_6 B6_6 36.95(12) . . . . ?
B8_6 B11_6 B12_6 B10_6 37.09(13) . . . . ?
B7_6 B11_6 B12_6 B10_6 99.89(15) . . . . ?
B9_6 B11_6 B12_6 B10_6 137.28(14) . . . . ?
B8_6 B11_6 B12_6 B9_6 -100.19(14) . . . . ?
B7_6 B11_6 B12_6 B9_6 -37.39(13) . . . . ?
B10_6 B11_6 B12_6 B9_6 -137.28(14) . . . . ?
C1_6 B6_6 B12_6 B5_6 -39.07(11) . . . . ?
B9_6 B6_6 B12_6 B5_6 -138.46(13) . . . . ?
B3_6 B6_6 B12_6 B5_6 -100.78(13) . . . . ?
C1_6 B6_6 B12_6 B11_6 62.01(15) . . . . ?
B5_6 B6_6 B12_6 B11_6 101.08(14) . . . . ?
B9_6 B6_6 B12_6 B11_6 -37.38(13) . . . . ?
B3_6 B6_6 B12_6 B11_6 0.30(17) . . . . ?
C1_6 B6_6 B12_6 B10_6 -1.78(16) . . . . ?
B5_6 B6_6 B12_6 B10_6 37.29(12) . . . . ?
B9_6 B6_6 B12_6 B10_6 -101.17(14) . . . . ?
B3_6 B6_6 B12_6 B10_6 -63.49(16) . . . . ?
C1_6 B6_6 B12_6 B9_6 99.39(13) . . . . ?
B5_6 B6_6 B12_6 B9_6 138.46(13) . . . . ?
B3_6 B6_6 B12_6 B9_6 37.68(12) . . . . ?
B4_6 B10_6 B12_6 B5_6 38.17(13) . . . . ?
B8_6 B10_6 B12_6 B5_6 101.54(14) . . . . ?
B11_6 B10_6 B12_6 B5_6 138.41(14) . . . . ?
B4_6 B10_6 B12_6 B11_6 -100.24(14) . . . . ?
B5_6 B10_6 B12_6 B11_6 -138.41(14) . . . . ?
B8_6 B10_6 B12_6 B11_6 -36.88(13) . . . . ?
B4_6 B10_6 B12_6 B6_6 0.92(17) . . . . ?
B5_6 B10_6 B12_6 B6_6 -37.25(12) . . . . ?
B8_6 B10_6 B12_6 B6_6 64.29(16) . . . . ?
B11_6 B10_6 B12_6 B6_6 101.16(14) . . . . ?
B4_6 B10_6 B12_6 B9_6 -61.85(17) . . . . ?
B5_6 B10_6 B12_6 B9_6 -100.02(14) . . . . ?
B8_6 B10_6 B12_6 B9_6 1.52(18) . . . . ?
B11_6 B10_6 B12_6 B9_6 38.39(13) . . . . ?
B6_6 B9_6 B12_6 B5_6 36.88(12) . . . . ?
B3_6 B9_6 B12_6 B5_6 -0.88(16) . . . . ?
B7_6 B9_6 B12_6 B5_6 -64.37(15) . . . . ?
B11_6 B9_6 B12_6 B5_6 -101.53(14) . . . . ?
B6_6 B9_6 B12_6 B11_6 138.40(14) . . . . ?
B3_6 B9_6 B12_6 B11_6 100.64(14) . . . . ?
B7_6 B9_6 B12_6 B11_6 37.16(13) . . . . ?
B3_6 B9_6 B12_6 B6_6 -37.76(12) . . . . ?
B7_6 B9_6 B12_6 B6_6 -101.25(14) . . . . ?
B11_6 B9_6 B12_6 B6_6 -138.40(14) . . . . ?
B6_6 B9_6 B12_6 B10_6 100.01(14) . . . . ?
B3_6 B9_6 B12_6 B10_6 62.25(16) . . . . ?
B7_6 B9_6 B12_6 B10_6 -1.23(17) . . . . ?
B11_6 B9_6 B12_6 B10_6 -38.39(13) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 2 -1 0.0998
0 0 1 0.0791
1 0 2 0.1118
-1 0 -2 0.0853
-1 0 2 0.1186
-1 0 0 0.1052
0 0 -1 0.0512
1 0 0 0.1068
0 1 0 0.1072
-1 1 -1 0.1271
0 -2 1 0.0833
1 0 -2 0.1165
0 1 1 0.1091

loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0006 1.9997 -1.0003 -0.0451 0.2201 0.1699
-0.0002 0.0003 1.0006 0.1043 0.0097 0.0106
0.9992 0.0013 2.0004 0.2473 0.1570 -0.0645
-0.9992 -0.0013 -2.0004 -0.2473 -0.1570 0.0645
-1.0002 0.0001 2.0019 0.1697 -0.1182 0.1070
-0.9997 -0.0006 0.0008 -0.0388 -0.1376 0.0858
0.0002 -0.0003 -1.0006 -0.1043 -0.0097 -0.0106
0.9997 0.0006 -0.0008 0.0388 0.1376 -0.0858
-0.0004 1.0000 0.0001 0.0296 0.1149 0.0903
-0.9999 0.9991 -0.9997 -0.1135 -0.0324 0.1654
0.0006 -1.9997 1.0003 0.0451 -0.2201 -0.1699
1.0002 -0.0001 -2.0019 -0.1697 0.1182 -0.1070
-0.0007 1.0004 1.0007 0.1338 0.1246 0.1009

####################################################################### 
# 
# 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_cmpd_3a
_database_code_depnum_ccdc_archive 'CCDC 2174247'
loop_
_audit_author_name
_audit_author_address
'Johannes Krebs'
;Julius Maximilians Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2022-05-31 deposited with the CCDC.	2022-11-16 downloaded from the CCDC.
;
_audit_creation_method           
;
FinalCif V90 by Daniel Kratzert, Freiburg 2021,
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H26 B12'
_chemical_formula_sum            'C26 H26 B12'
_chemical_formula_weight         468.19

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   11.6705(5)
_cell_length_b                   11.4351(5)
_cell_length_c                   19.4944(8)
_cell_angle_alpha                90
_cell_angle_beta                 99.7240(10)
_cell_angle_gamma                90
_cell_volume                     2564.21(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9977
_cell_measurement_theta_min      2.510
_cell_measurement_theta_max      26.033
_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_F_000             968
_exptl_crystal_recrystallization_method 
'recrystallised from toluene by hexane diffusion at -30 deg'
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.680
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.270
_exptl_absorpt_coefficient_mu    0.062
_shelx_estimated_absorpt_T_min   0.959
_shelx_estimated_absorpt_T_max   0.984
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.7120
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   'Sadabs 2014/3 (Bruker 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_source_voltage           50.0
_diffrn_source_current           30.0
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32404
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.770
_diffrn_reflns_theta_max         26.041
_diffrn_reflns_theta_full        26.000
_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             5057
_reflns_number_gt                4329
_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       'APEX2 ver. 2014.1 (Bruker AXS)'
_computing_cell_refinement       'Saint-NT v. 7.23'
_computing_data_reduction        'Saint-NT v. 7.23'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'XP ver. 5.1 (Bruker AXS, 1998)'
_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)+(0.0558P)²+1.2421P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5057
_refine_ls_number_parameters     383
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0432
_refine_ls_wR_factor_ref         0.1134
_refine_ls_wR_factor_gt          0.1079
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_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
H1 H 0.4024(14) 0.5050(14) 0.7729(8) 0.023(4) Uiso 1 1 d . . . . .
B1 B 0.10655(13) 0.63836(13) 0.76214(8) 0.0178(3) Uani 1 1 d . . . . .
C1 C 0.20293(12) 0.52502(12) 0.53526(7) 0.0216(3) Uani 1 1 d . . . . .
C2 C 0.32516(11) 0.74140(12) 0.66912(7) 0.0186(3) Uani 1 1 d . . . . .
B2 B 0.31211(12) 0.75514(13) 0.74689(8) 0.0169(3) Uani 1 1 d . . . . .
H2 H 0.0631(13) 0.6984(14) 0.7242(8) 0.023(4) Uiso 1 1 d . . . . .
H3 H 0.0059(14) 0.4549(15) 0.7231(9) 0.029(4) Uiso 1 1 d . . . . .
B3 B 0.20853(13) 0.54137(13) 0.65748(8) 0.0180(3) Uani 1 1 d . . . . .
C3 C 0.24042(12) 0.95865(12) 0.75968(8) 0.0218(3) Uani 1 1 d . . . . .
H31 H 0.178625 0.935945 0.723973 0.026 Uiso 1 1 calc R U . . .
C5 C 0.19607(11) 0.53419(11) 0.73535(7) 0.0171(3) Uani 1 1 d . . . . .
B5 B 0.20869(15) 0.40910(14) 0.78252(9) 0.0234(3) Uani 1 1 d . . . . .
H5 H -0.0260(15) 0.5953(16) 0.8472(9) 0.035(5) Uiso 1 1 d . . . . .
C7 C 0.27273(11) 0.64571(12) 0.63169(7) 0.0179(3) Uani 1 1 d . . . . .
B7 B 0.17326(14) 0.67842(14) 0.84808(8) 0.0191(3) Uani 1 1 d . . . . .
H7 H 0.1791(14) 0.5589(15) 0.9565(9) 0.030(4) Uiso 1 1 d . . . . .
H6 H 0.0812(14) 0.3577(15) 0.8684(9) 0.032(4) Uiso 1 1 d . . . . .
C6 C 0.25573(11) 0.65030(11) 0.78483(7) 0.0163(3) Uani 1 1 d . . . . .
B6 B 0.32308(14) 0.51549(13) 0.79350(8) 0.0199(3) Uani 1 1 d . . . . .
C8 C 0.38072(12) 0.82380(13) 0.63175(7) 0.0227(3) Uani 1 1 d . . . . .
H81 H 0.417599 0.890176 0.655102 0.027 Uiso 1 1 calc R U . . .
H8 H 0.3392(15) 0.3925(16) 0.9007(9) 0.036(5) Uiso 1 1 d . . . . .
B8 B 0.05828(14) 0.57420(15) 0.83531(9) 0.0229(3) Uani 1 1 d . . . . .
H9 H 0.3855(14) 0.6444(14) 0.8963(8) 0.024(4) Uiso 1 1 d . . . . .
B9 B 0.12316(16) 0.43196(15) 0.84873(9) 0.0264(4) Uani 1 1 d . . . . .
C9 C 0.38185(13) 0.80859(13) 0.56139(8) 0.0263(3) Uani 1 1 d . . . . .
H91 H 0.421617 0.863847 0.537604 0.032 Uiso 1 1 calc R U . . .
B4 B 0.07468(15) 0.48471(14) 0.76295(9) 0.0225(3) Uani 1 1 d . . . . .
C10 C 0.32583(13) 0.71376(13) 0.52437(7) 0.0241(3) Uani 1 1 d . . . . .
H201 H 0.325961 0.705568 0.475891 0.029 Uiso 1 1 calc R U . . .
B10 B 0.27815(16) 0.45060(14) 0.86703(9) 0.0245(4) Uani 1 1 d . . . . .
H10 H 0.1655(14) 0.7698(15) 0.8629(8) 0.025(4) Uiso 1 1 d . . . . .
C11 C 0.27032(12) 0.63229(12) 0.55978(7) 0.0200(3) Uani 1 1 d . . . . .
B11 B 0.30736(14) 0.60326(14) 0.86740(8) 0.0197(3) Uani 1 1 d . . . . .
H11 H 0.2226(15) 0.3273(16) 0.7549(9) 0.034(5) Uiso 1 1 d . . . . .
C12 C 0.16609(12) 0.46629(12) 0.59216(7) 0.0214(3) Uani 1 1 d . . . . .
B12 B 0.18342(15) 0.55100(15) 0.90076(9) 0.0238(3) Uani 1 1 d . . . . .
C13 C 0.17260(14) 0.48405(13) 0.46804(8) 0.0277(3) Uani 1 1 d . . . . .
H13 H 0.197313 0.523513 0.430210 0.033 Uiso 1 1 calc R U . . .
C14 C 0.10460(14) 0.38301(15) 0.45708(8) 0.0335(4) Uani 1 1 d . . . . .
H14 H 0.082493 0.354228 0.411027 0.040 Uiso 1 1 calc R U . . .
C15 C 0.06869(14) 0.32387(14) 0.51158(9) 0.0329(4) Uani 1 1 d . . . . .
H15 H 0.023013 0.255021 0.502772 0.039 Uiso 1 1 calc R U . . .
C16 C 0.09958(13) 0.36536(13) 0.57956(8) 0.0271(3) Uani 1 1 d . . . . .
H16 H 0.075197 0.324702 0.617084 0.032 Uiso 1 1 calc R U . . .
C17 C 0.32916(11) 0.87840(12) 0.78289(7) 0.0176(3) Uani 1 1 d . . . . .
C18 C 0.24024(13) 1.07030(13) 0.78736(8) 0.0259(3) Uani 1 1 d . . . . .
H18 H 0.177061 1.121751 0.772352 0.031 Uiso 1 1 calc R U . . .
C19 C 0.33231(14) 1.10630(13) 0.83681(8) 0.0270(3) Uani 1 1 d . . . . .
H19 H 0.333976 1.183583 0.854822 0.032 Uiso 1 1 calc R U . . .
C20 C 0.42227(13) 1.02961(12) 0.86013(8) 0.0238(3) Uani 1 1 d . . . . .
H20 H 0.485855 1.055294 0.893768 0.029 Uiso 1 1 calc R U . . .
C21 C 0.42113(12) 0.91451(12) 0.83492(7) 0.0191(3) Uani 1 1 d . . . . .
C22 C 0.51414(12) 0.83126(12) 0.86353(7) 0.0197(3) Uani 1 1 d . . . . .
C23 C 0.55994(12) 0.83177(13) 0.93457(8) 0.0246(3) Uani 1 1 d . . . . .
H23 H 0.537169 0.891368 0.963449 0.030 Uiso 1 1 calc R U . . .
C24 C 0.63747(13) 0.74738(14) 0.96337(8) 0.0301(4) Uani 1 1 d . . . . .
H24 H 0.667675 0.749252 1.011768 0.036 Uiso 1 1 calc R U . . .
C25 C 0.67163(13) 0.65990(15) 0.92223(9) 0.0321(4) Uani 1 1 d . . . . .
H25 H 0.722924 0.600111 0.942548 0.039 Uiso 1 1 calc R U . . .
C26 C 0.63084(13) 0.65979(14) 0.85143(8) 0.0294(3) Uani 1 1 d . . . . .
H26 H 0.655644 0.600980 0.822782 0.035 Uiso 1 1 calc R U . . .
C27 C 0.55351(12) 0.74574(13) 0.82213(7) 0.0223(3) Uani 1 1 d . . . . .
H27 H 0.527150 0.746207 0.773286 0.027 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
B1 C5 1.723(2) . ?
B1 C6 1.728(2) . ?
B1 B8 1.778(2) . ?
B1 B7 1.784(2) . ?
B1 B4 1.797(2) . ?
B1 H2 1.073(16) . ?
C1 C13 1.380(2) . ?
C1 C12 1.424(2) . ?
C1 C11 1.492(2) . ?
C2 C7 1.3976(19) . ?
C2 C8 1.4137(19) . ?
C2 B2 1.557(2) . ?
B2 C17 1.572(2) . ?
B2 C6 1.6068(19) . ?
B3 C7 1.538(2) . ?
B3 C12 1.546(2) . ?
B3 C5 1.551(2) . ?
C3 C18 1.386(2) . ?
C3 C17 1.4005(19) . ?
C3 H31 0.9500 . ?
C5 B5 1.693(2) . ?
C5 B4 1.695(2) . ?
C5 C6 1.7179(18) . ?
C5 B6 1.721(2) . ?
B5 B4 1.771(2) . ?
B5 B10 1.773(2) . ?
B5 B9 1.779(2) . ?
B5 B6 1.792(2) . ?
B5 H11 1.105(18) . ?
C7 C11 1.4058(19) . ?
B7 C6 1.7179(19) . ?
B7 B11 1.769(2) . ?
B7 B12 1.775(2) . ?
B7 B8 1.780(2) . ?
B7 H10 1.092(17) . ?
C6 B11 1.7076(19) . ?
C6 B6 1.726(2) . ?
B6 B10 1.771(2) . ?
B6 B11 1.791(2) . ?
B6 H1 1.076(16) . ?
C8 C9 1.385(2) . ?
C8 H81 0.9500 . ?
B8 B4 1.779(2) . ?
B8 B12 1.789(2) . ?
B8 B9 1.795(2) . ?
B8 H5 1.075(17) . ?
B9 B12 1.771(2) . ?
B9 B4 1.778(2) . ?
B9 B10 1.796(3) . ?
B9 H6 1.083(18) . ?
C9 C10 1.402(2) . ?
C9 H91 0.9500 . ?
B4 H3 1.074(17) . ?
C10 C11 1.384(2) . ?
C10 H201 0.9500 . ?
B10 B11 1.779(2) . ?
B10 B12 1.794(2) . ?
B10 H8 1.105(18) . ?
B11 B12 1.786(2) . ?
B11 H9 1.095(16) . ?
C12 C16 1.389(2) . ?
B12 H7 1.100(17) . ?
C13 C14 1.398(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.383(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.397(2) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C21 1.4084(19) . ?
C18 C19 1.380(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.384(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.4042(19) . ?
C20 H20 0.9500 . ?
C21 C22 1.4802(19) . ?
C22 C27 1.394(2) . ?
C22 C23 1.398(2) . ?
C23 C24 1.376(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.382(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.382(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.390(2) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 B1 C6 59.72(8) . . ?
C5 B1 B8 104.39(11) . . ?
C6 B1 B8 105.62(11) . . ?
C5 B1 B7 105.75(10) . . ?
C6 B1 B7 58.55(8) . . ?
B8 B1 B7 59.98(9) . . ?
C5 B1 B4 57.55(8) . . ?
C6 B1 B4 106.03(10) . . ?
B8 B1 B4 59.69(9) . . ?
B7 B1 B4 107.52(11) . . ?
C5 B1 H2 118.3(8) . . ?
C6 B1 H2 117.7(9) . . ?
B8 B1 H2 129.9(8) . . ?
B7 B1 H2 124.3(9) . . ?
B4 B1 H2 123.9(9) . . ?
C13 C1 C12 121.11(14) . . ?
C13 C1 C11 128.33(14) . . ?
C12 C1 C11 110.52(12) . . ?
C7 C2 C8 116.83(12) . . ?
C7 C2 B2 118.76(12) . . ?
C8 C2 B2 124.28(12) . . ?
C2 B2 C17 119.96(12) . . ?
C2 B2 C6 119.20(12) . . ?
C17 B2 C6 119.62(11) . . ?
C7 B3 C12 105.52(12) . . ?
C7 B3 C5 119.49(12) . . ?
C12 B3 C5 134.96(13) . . ?
C18 C3 C17 121.83(14) . . ?
C18 C3 H31 119.1 . . ?
C17 C3 H31 119.1 . . ?
B3 C5 B5 124.20(11) . . ?
B3 C5 B4 123.35(11) . . ?
B5 C5 B4 63.02(10) . . ?
B3 C5 C6 114.36(11) . . ?
B5 C5 C6 110.98(10) . . ?
B4 C5 C6 111.15(10) . . ?
B3 C5 B6 116.01(11) . . ?
B5 C5 B6 63.32(9) . . ?
B4 C5 B6 114.99(11) . . ?
C6 C5 B6 60.25(8) . . ?
B3 C5 B1 114.96(11) . . ?
B5 C5 B1 114.90(11) . . ?
B4 C5 B1 63.41(9) . . ?
C6 C5 B1 60.29(8) . . ?
B6 C5 B1 112.66(10) . . ?
C5 B5 B4 58.54(9) . . ?
C5 B5 B10 105.23(11) . . ?
B4 B5 B10 108.54(12) . . ?
C5 B5 B9 105.18(11) . . ?
B4 B5 B9 60.09(10) . . ?
B10 B5 B9 60.74(10) . . ?
C5 B5 B6 59.08(8) . . ?
B4 B5 B6 107.89(11) . . ?
B10 B5 B6 59.54(9) . . ?
B9 B5 B6 108.15(11) . . ?
C5 B5 H11 117.2(9) . . ?
B4 B5 H11 120.4(9) . . ?
B10 B5 H11 126.6(9) . . ?
B9 B5 H11 128.6(9) . . ?
B6 B5 H11 117.7(9) . . ?
C2 C7 C11 122.64(13) . . ?
C2 C7 B3 129.15(12) . . ?
C11 C7 B3 108.21(12) . . ?
C6 B7 B11 58.61(8) . . ?
C6 B7 B12 105.71(11) . . ?
B11 B7 B12 60.52(9) . . ?
C6 B7 B8 105.94(10) . . ?
B11 B7 B8 108.86(11) . . ?
B12 B7 B8 60.43(9) . . ?
C6 B7 B1 59.09(8) . . ?
B11 B7 B1 107.77(11) . . ?
B12 B7 B1 107.97(11) . . ?
B8 B7 B1 59.85(9) . . ?
C6 B7 H10 116.8(9) . . ?
B11 B7 H10 121.2(8) . . ?
B12 B7 H10 129.2(8) . . ?
B8 B7 H10 125.7(9) . . ?
B1 B7 H10 116.9(8) . . ?
B2 C6 B11 124.21(11) . . ?
B2 C6 B7 120.89(11) . . ?
B11 C6 B7 62.20(9) . . ?
B2 C6 C5 118.48(10) . . ?
B11 C6 C5 109.32(10) . . ?
B7 C6 C5 108.94(10) . . ?
B2 C6 B6 119.76(11) . . ?
B11 C6 B6 62.86(9) . . ?
B7 C6 B6 113.46(11) . . ?
C5 C6 B6 59.95(8) . . ?
B2 C6 B1 114.48(10) . . ?
B11 C6 B1 113.35(11) . . ?
B7 C6 B1 62.36(9) . . ?
C5 C6 B1 59.99(8) . . ?
B6 C6 B1 112.15(10) . . ?
C5 B6 C6 59.80(8) . . ?
C5 B6 B10 104.21(11) . . ?
C6 B6 B10 105.15(11) . . ?
C5 B6 B11 105.46(11) . . ?
C6 B6 B11 58.07(8) . . ?
B10 B6 B11 59.92(9) . . ?
C5 B6 B5 57.60(8) . . ?
C6 B6 B5 106.08(11) . . ?
B10 B6 B5 59.71(9) . . ?
B11 B6 B5 107.52(11) . . ?
C5 B6 H1 117.9(8) . . ?
C6 B6 H1 118.0(9) . . ?
B10 B6 H1 130.3(8) . . ?
B11 B6 H1 125.0(8) . . ?
B5 B6 H1 123.4(9) . . ?
C9 C8 C2 120.57(13) . . ?
C9 C8 H81 119.7 . . ?
C2 C8 H81 119.7 . . ?
B1 B8 B4 60.67(9) . . ?
B1 B8 B7 60.17(9) . . ?
B4 B8 B7 108.45(11) . . ?
B1 B8 B12 107.59(11) . . ?
B4 B8 B12 107.22(12) . . ?
B7 B8 B12 59.64(9) . . ?
B1 B8 B9 107.93(11) . . ?
B4 B8 B9 59.67(9) . . ?
B7 B8 B9 107.27(12) . . ?
B12 B8 B9 59.22(10) . . ?
B1 B8 H5 120.4(9) . . ?
B4 B8 H5 121.6(9) . . ?
B7 B8 H5 121.0(10) . . ?
B12 B8 H5 123.1(9) . . ?
B9 B8 H5 123.4(10) . . ?
B12 B9 B4 108.09(12) . . ?
B12 B9 B5 108.14(12) . . ?
B4 B9 B5 59.73(9) . . ?
B12 B9 B8 60.25(9) . . ?
B4 B9 B8 59.73(9) . . ?
B5 B9 B8 107.58(11) . . ?
B12 B9 B10 60.38(10) . . ?
B4 B9 B10 107.24(12) . . ?
B5 B9 B10 59.47(10) . . ?
B8 B9 B10 107.90(11) . . ?
B12 B9 H6 124.0(9) . . ?
B4 B9 H6 120.6(9) . . ?
B5 B9 H6 119.0(9) . . ?
B8 B9 H6 123.9(9) . . ?
B10 B9 H6 121.5(9) . . ?
C8 C9 C10 121.70(14) . . ?
C8 C9 H91 119.1 . . ?
C10 C9 H91 119.2 . . ?
C5 B4 B5 58.44(9) . . ?
C5 B4 B9 105.16(12) . . ?
B5 B4 B9 60.18(10) . . ?
C5 B4 B8 105.50(11) . . ?
B5 B4 B8 108.62(12) . . ?
B9 B4 B8 60.60(10) . . ?
C5 B4 B1 59.03(8) . . ?
B5 B4 B1 107.62(11) . . ?
B9 B4 B1 107.86(11) . . ?
B8 B4 B1 59.64(9) . . ?
C5 B4 H3 116.0(9) . . ?
B5 B4 H3 121.8(9) . . ?
B9 B4 H3 130.8(9) . . ?
B8 B4 H3 126.0(9) . . ?
B1 B4 H3 115.7(9) . . ?
C11 C10 C9 118.74(13) . . ?
C11 C10 H201 120.6 . . ?
C9 C10 H201 120.6 . . ?
B6 B10 B5 60.75(9) . . ?
B6 B10 B11 60.60(9) . . ?
B5 B10 B11 108.88(11) . . ?
B6 B10 B12 108.28(11) . . ?
B5 B10 B12 107.36(12) . . ?
B11 B10 B12 60.00(9) . . ?
B6 B10 B9 108.36(12) . . ?
B5 B10 B9 59.79(10) . . ?
B11 B10 B9 107.65(12) . . ?
B12 B10 B9 59.10(10) . . ?
B6 B10 H8 118.9(9) . . ?
B5 B10 H8 122.5(9) . . ?
B11 B10 H8 119.0(9) . . ?
B12 B10 H8 122.9(9) . . ?
B9 B10 H8 125.0(9) . . ?
C10 C11 C7 119.45(13) . . ?
C10 C11 C1 131.28(13) . . ?
C7 C11 C1 109.27(12) . . ?
C6 B11 B7 59.18(8) . . ?
C6 B11 B10 105.58(11) . . ?
B7 B11 B10 108.29(12) . . ?
C6 B11 B12 105.67(11) . . ?
B7 B11 B12 59.90(9) . . ?
B10 B11 B12 60.43(9) . . ?
C6 B11 B6 59.06(8) . . ?
B7 B11 B6 107.95(11) . . ?
B10 B11 B6 59.48(9) . . ?
B12 B11 B6 107.74(11) . . ?
C6 B11 H9 118.8(8) . . ?
B7 B11 H9 122.1(9) . . ?
B10 B11 H9 124.5(9) . . ?
B12 B11 H9 127.7(8) . . ?
B6 B11 H9 117.8(8) . . ?
C16 C12 C1 119.16(13) . . ?
C16 C12 B3 134.30(14) . . ?
C1 C12 B3 106.43(12) . . ?
B9 B12 B7 108.56(11) . . ?
B9 B12 B11 108.44(12) . . ?
B7 B12 B11 59.58(9) . . ?
B9 B12 B8 60.54(10) . . ?
B7 B12 B8 59.93(9) . . ?
B11 B12 B8 107.72(11) . . ?
B9 B12 B10 60.51(10) . . ?
B7 B12 B10 107.36(11) . . ?
B11 B12 B10 59.57(9) . . ?
B8 B12 B10 108.23(11) . . ?
B9 B12 H7 123.3(9) . . ?
B7 B12 H7 119.6(9) . . ?
B11 B12 H7 120.5(9) . . ?
B8 B12 H7 121.6(9) . . ?
B10 B12 H7 123.3(9) . . ?
C1 C13 C14 118.28(15) . . ?
C1 C13 H13 120.9 . . ?
C14 C13 H13 120.9 . . ?
C15 C14 C13 121.65(14) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C14 C15 C16 119.99(15) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C12 C16 C15 119.80(15) . . ?
C12 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C3 C17 C21 118.20(13) . . ?
C3 C17 B2 114.35(12) . . ?
C21 C17 B2 127.45(12) . . ?
C19 C18 C3 119.64(14) . . ?
C19 C18 H18 120.2 . . ?
C3 C18 H18 120.2 . . ?
C18 C19 C20 119.90(13) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C19 C20 C21 121.13(14) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C20 C21 C17 119.20(13) . . ?
C20 C21 C22 120.53(13) . . ?
C17 C21 C22 120.26(12) . . ?
C27 C22 C23 117.92(13) . . ?
C27 C22 C21 121.70(12) . . ?
C23 C22 C21 120.26(13) . . ?
C24 C23 C22 121.09(14) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C23 C24 C25 120.33(14) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C26 C25 C24 119.71(14) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C25 C26 C27 119.99(15) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 C22 120.84(14) . . ?
C26 C27 H27 119.6 . . ?
C22 C27 H27 119.6 . . ?

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
C7 C2 B2 C17 -158.36(12) . . . . ?
C8 C2 B2 C17 17.4(2) . . . . ?
C7 C2 B2 C6 8.98(18) . . . . ?
C8 C2 B2 C6 -175.31(12) . . . . ?
C7 B3 C5 B5 -140.27(13) . . . . ?
C12 B3 C5 B5 42.4(2) . . . . ?
C7 B3 C5 B4 141.81(13) . . . . ?
C12 B3 C5 B4 -35.6(2) . . . . ?
C7 B3 C5 C6 1.26(17) . . . . ?
C12 B3 C5 C6 -176.11(14) . . . . ?
C7 B3 C5 B6 -66.08(16) . . . . ?
C12 B3 C5 B6 116.54(16) . . . . ?
C7 B3 C5 B1 68.35(16) . . . . ?
C12 B3 C5 B1 -109.02(17) . . . . ?
C6 B1 C5 B3 -104.96(12) . . . . ?
B8 B1 C5 B3 155.12(11) . . . . ?
B7 B1 C5 B3 -142.54(11) . . . . ?
B4 B1 C5 B3 116.43(13) . . . . ?
C6 B1 C5 B5 100.93(12) . . . . ?
B8 B1 C5 B5 1.02(14) . . . . ?
B7 B1 C5 B5 63.35(14) . . . . ?
B4 B1 C5 B5 -37.68(11) . . . . ?
C6 B1 C5 B4 138.61(11) . . . . ?
B8 B1 C5 B4 38.70(10) . . . . ?
B7 B1 C5 B4 101.03(12) . . . . ?
B8 B1 C5 C6 -99.91(11) . . . . ?
B7 B1 C5 C6 -37.58(9) . . . . ?
B4 B1 C5 C6 -138.61(11) . . . . ?
C6 B1 C5 B6 30.97(10) . . . . ?
B8 B1 C5 B6 -68.94(13) . . . . ?
B7 B1 C5 B6 -6.61(14) . . . . ?
B4 B1 C5 B6 -107.64(12) . . . . ?
B3 C5 B5 B4 -113.57(14) . . . . ?
C6 C5 B5 B4 103.80(11) . . . . ?
B6 C5 B5 B4 141.84(11) . . . . ?
B1 C5 B5 B4 37.83(11) . . . . ?
B3 C5 B5 B10 143.74(13) . . . . ?
B4 C5 B5 B10 -102.69(12) . . . . ?
C6 C5 B5 B10 1.11(15) . . . . ?
B6 C5 B5 B10 39.15(11) . . . . ?
B1 C5 B5 B10 -64.86(14) . . . . ?
B3 C5 B5 B9 -153.07(13) . . . . ?
B4 C5 B5 B9 -39.50(11) . . . . ?
C6 C5 B5 B9 64.30(13) . . . . ?
B6 C5 B5 B9 102.34(12) . . . . ?
B1 C5 B5 B9 -1.67(15) . . . . ?
B3 C5 B5 B6 104.59(14) . . . . ?
B4 C5 B5 B6 -141.84(11) . . . . ?
C6 C5 B5 B6 -38.05(10) . . . . ?
B1 C5 B5 B6 -104.02(12) . . . . ?
C8 C2 C7 C11 -2.4(2) . . . . ?
B2 C2 C7 C11 173.68(12) . . . . ?
C8 C2 C7 B3 178.63(13) . . . . ?
B2 C2 C7 B3 -5.3(2) . . . . ?
C12 B3 C7 C2 178.08(13) . . . . ?
C5 B3 C7 C2 0.0(2) . . . . ?
C12 B3 C7 C11 -1.05(14) . . . . ?
C5 B3 C7 C11 -179.12(12) . . . . ?
C5 B1 B7 C6 38.12(9) . . . . ?
B8 B1 B7 C6 135.89(11) . . . . ?
B4 B1 B7 C6 98.42(11) . . . . ?
C5 B1 B7 B11 4.14(14) . . . . ?
C6 B1 B7 B11 -33.98(10) . . . . ?
B8 B1 B7 B11 101.91(12) . . . . ?
B4 B1 B7 B11 64.44(13) . . . . ?
C5 B1 B7 B12 -59.79(13) . . . . ?
C6 B1 B7 B12 -97.92(12) . . . . ?
B8 B1 B7 B12 37.97(11) . . . . ?
B4 B1 B7 B12 0.50(14) . . . . ?
C5 B1 B7 B8 -97.77(11) . . . . ?
C6 B1 B7 B8 -135.89(11) . . . . ?
B4 B1 B7 B8 -37.47(11) . . . . ?
C2 B2 C6 B11 137.80(13) . . . . ?
C17 B2 C6 B11 -54.82(17) . . . . ?
C2 B2 C6 B7 -146.70(12) . . . . ?
C17 B2 C6 B7 20.68(18) . . . . ?
C2 B2 C6 C5 -7.68(17) . . . . ?
C17 B2 C6 C5 159.70(11) . . . . ?
C2 B2 C6 B6 62.07(16) . . . . ?
C17 B2 C6 B6 -130.55(12) . . . . ?
C2 B2 C6 B1 -75.46(15) . . . . ?
C17 B2 C6 B1 91.92(14) . . . . ?
B11 B7 C6 B2 -115.16(13) . . . . ?
B12 B7 C6 B2 -154.76(11) . . . . ?
B8 B7 C6 B2 142.16(12) . . . . ?
B1 B7 C6 B2 103.41(13) . . . . ?
B12 B7 C6 B11 -39.60(10) . . . . ?
B8 B7 C6 B11 -102.68(12) . . . . ?
B1 B7 C6 B11 -141.43(11) . . . . ?
B11 B7 C6 C5 102.39(11) . . . . ?
B12 B7 C6 C5 62.79(13) . . . . ?
B8 B7 C6 C5 -0.29(14) . . . . ?
B1 B7 C6 C5 -39.04(10) . . . . ?
B11 B7 C6 B6 37.74(11) . . . . ?
B12 B7 C6 B6 -1.86(14) . . . . ?
B8 B7 C6 B6 -64.94(13) . . . . ?
B1 B7 C6 B6 -103.69(11) . . . . ?
B11 B7 C6 B1 141.43(11) . . . . ?
B12 B7 C6 B1 101.83(12) . . . . ?
B8 B7 C6 B1 38.75(10) . . . . ?
B3 C5 C6 B2 2.60(16) . . . . ?
B5 C5 C6 B2 149.16(12) . . . . ?
B4 C5 C6 B2 -142.71(12) . . . . ?
B6 C5 C6 B2 109.79(13) . . . . ?
B1 C5 C6 B2 -103.36(12) . . . . ?
B3 C5 C6 B11 -147.63(11) . . . . ?
B5 C5 C6 B11 -1.06(14) . . . . ?
B4 C5 C6 B11 67.06(13) . . . . ?
B6 C5 C6 B11 -40.43(10) . . . . ?
B1 C5 C6 B11 106.41(11) . . . . ?
B3 C5 C6 B7 146.08(11) . . . . ?
B5 C5 C6 B7 -67.35(13) . . . . ?
B4 C5 C6 B7 0.77(14) . . . . ?
B6 C5 C6 B7 -106.72(11) . . . . ?
B1 C5 C6 B7 40.12(10) . . . . ?
B3 C5 C6 B6 -107.20(12) . . . . ?
B5 C5 C6 B6 39.37(11) . . . . ?
B4 C5 C6 B6 107.49(12) . . . . ?
B1 C5 C6 B6 146.84(11) . . . . ?
B3 C5 C6 B1 105.96(12) . . . . ?
B5 C5 C6 B1 -107.47(12) . . . . ?
B4 C5 C6 B1 -39.35(11) . . . . ?
B6 C5 C6 B1 -146.84(11) . . . . ?
C5 B1 C6 B2 110.00(12) . . . . ?
B8 B1 C6 B2 -152.21(11) . . . . ?
B7 B1 C6 B2 -113.47(12) . . . . ?
B4 B1 C6 B2 145.49(11) . . . . ?
C5 B1 C6 B11 -99.61(11) . . . . ?
B8 B1 C6 B11 -1.82(14) . . . . ?
B7 B1 C6 B11 36.92(11) . . . . ?
B4 B1 C6 B11 -64.12(13) . . . . ?
C5 B1 C6 B7 -136.53(11) . . . . ?
B8 B1 C6 B7 -38.74(10) . . . . ?
B4 B1 C6 B7 -101.04(11) . . . . ?
B8 B1 C6 C5 97.79(11) . . . . ?
B7 B1 C6 C5 136.53(11) . . . . ?
B4 B1 C6 C5 35.49(9) . . . . ?
C5 B1 C6 B6 -30.74(10) . . . . ?
B8 B1 C6 B6 67.04(13) . . . . ?
B7 B1 C6 B6 105.78(12) . . . . ?
B4 B1 C6 B6 4.75(14) . . . . ?
B3 C5 B6 C6 104.46(12) . . . . ?
B5 C5 B6 C6 -138.49(11) . . . . ?
B4 C5 B6 C6 -101.08(12) . . . . ?
B1 C5 B6 C6 -30.99(10) . . . . ?
B3 C5 B6 B10 -156.07(11) . . . . ?
B5 C5 B6 B10 -39.01(10) . . . . ?
B4 C5 B6 B10 -1.61(14) . . . . ?
C6 C5 B6 B10 99.47(11) . . . . ?
B1 C5 B6 B10 68.49(13) . . . . ?
B3 C5 B6 B11 141.73(12) . . . . ?
B5 C5 B6 B11 -101.22(12) . . . . ?
B4 C5 B6 B11 -63.81(14) . . . . ?
C6 C5 B6 B11 37.27(9) . . . . ?
B1 C5 B6 B11 6.28(14) . . . . ?
B3 C5 B6 B5 -117.05(13) . . . . ?
B4 C5 B6 B5 37.41(11) . . . . ?
C6 C5 B6 B5 138.49(11) . . . . ?
B1 C5 B6 B5 107.50(12) . . . . ?
B2 C6 B6 C5 -107.69(12) . . . . ?
B11 C6 B6 C5 136.55(11) . . . . ?
B7 C6 B6 C5 99.08(11) . . . . ?
B1 C6 B6 C5 30.76(10) . . . . ?
B2 C6 B6 B10 154.46(12) . . . . ?
B11 C6 B6 B10 38.69(10) . . . . ?
B7 C6 B6 B10 1.22(14) . . . . ?
C5 C6 B6 B10 -97.86(11) . . . . ?
B1 C6 B6 B10 -67.10(13) . . . . ?
B2 C6 B6 B11 115.76(13) . . . . ?
B7 C6 B6 B11 -37.47(11) . . . . ?
C5 C6 B6 B11 -136.55(11) . . . . ?
B1 C6 B6 B11 -105.80(12) . . . . ?
B2 C6 B6 B5 -143.31(12) . . . . ?
B11 C6 B6 B5 100.93(12) . . . . ?
B7 C6 B6 B5 63.46(13) . . . . ?
C5 C6 B6 B5 -35.62(10) . . . . ?
B1 C6 B6 B5 -4.86(14) . . . . ?
B4 B5 B6 C5 -33.63(10) . . . . ?
B10 B5 B6 C5 -135.03(12) . . . . ?
B9 B5 B6 C5 -97.17(12) . . . . ?
C5 B5 B6 C6 36.59(10) . . . . ?
B4 B5 B6 C6 2.97(14) . . . . ?
B10 B5 B6 C6 -98.43(12) . . . . ?
B9 B5 B6 C6 -60.58(14) . . . . ?
C5 B5 B6 B10 135.03(12) . . . . ?
B4 B5 B6 B10 101.40(13) . . . . ?
B9 B5 B6 B10 37.86(11) . . . . ?
C5 B5 B6 B11 97.51(11) . . . . ?
B4 B5 B6 B11 63.88(14) . . . . ?
B10 B5 B6 B11 -37.52(11) . . . . ?
B9 B5 B6 B11 0.34(15) . . . . ?
C7 C2 C8 C9 0.1(2) . . . . ?
B2 C2 C8 C9 -175.71(13) . . . . ?
C5 B1 B8 B4 -37.67(10) . . . . ?
C6 B1 B8 B4 -99.71(11) . . . . ?
B7 B1 B8 B4 -137.78(12) . . . . ?
C5 B1 B8 B7 100.11(11) . . . . ?
C6 B1 B8 B7 38.07(10) . . . . ?
B4 B1 B8 B7 137.78(12) . . . . ?
C5 B1 B8 B12 62.58(13) . . . . ?
C6 B1 B8 B12 0.54(14) . . . . ?
B7 B1 B8 B12 -37.53(11) . . . . ?
B4 B1 B8 B12 100.25(12) . . . . ?
C5 B1 B8 B9 0.08(14) . . . . ?
C6 B1 B8 B9 -61.96(13) . . . . ?
B7 B1 B8 B9 -100.03(12) . . . . ?
B4 B1 B8 B9 37.75(11) . . . . ?
C6 B7 B8 B1 -38.40(10) . . . . ?
B11 B7 B8 B1 -100.05(11) . . . . ?
B12 B7 B8 B1 -137.71(12) . . . . ?
C6 B7 B8 B4 -0.26(15) . . . . ?
B11 B7 B8 B4 -61.91(14) . . . . ?
B12 B7 B8 B4 -99.56(13) . . . . ?
B1 B7 B8 B4 38.14(11) . . . . ?
C6 B7 B8 B12 99.31(12) . . . . ?
B11 B7 B8 B12 37.65(10) . . . . ?
B1 B7 B8 B12 137.71(12) . . . . ?
C6 B7 B8 B9 62.76(13) . . . . ?
B11 B7 B8 B9 1.10(14) . . . . ?
B12 B7 B8 B9 -36.55(11) . . . . ?
B1 B7 B8 B9 101.16(12) . . . . ?
C5 B5 B9 B12 -62.04(14) . . . . ?
B4 B5 B9 B12 -100.79(13) . . . . ?
B10 B5 B9 B12 37.17(11) . . . . ?
B6 B5 B9 B12 -0.16(15) . . . . ?
C5 B5 B9 B4 38.75(10) . . . . ?
B10 B5 B9 B4 137.96(12) . . . . ?
B6 B5 B9 B4 100.63(12) . . . . ?
C5 B5 B9 B8 1.60(15) . . . . ?
B4 B5 B9 B8 -37.15(11) . . . . ?
B10 B5 B9 B8 100.81(12) . . . . ?
B6 B5 B9 B8 63.48(14) . . . . ?
C5 B5 B9 B10 -99.21(12) . . . . ?
B4 B5 B9 B10 -137.96(12) . . . . ?
B6 B5 B9 B10 -37.33(11) . . . . ?
B1 B8 B9 B12 100.19(12) . . . . ?
B4 B8 B9 B12 138.39(12) . . . . ?
B7 B8 B9 B12 36.74(10) . . . . ?
B1 B8 B9 B4 -38.20(11) . . . . ?
B7 B8 B9 B4 -101.66(12) . . . . ?
B12 B8 B9 B4 -138.39(12) . . . . ?
B1 B8 B9 B5 -1.05(15) . . . . ?
B4 B8 B9 B5 37.15(11) . . . . ?
B7 B8 B9 B5 -64.51(14) . . . . ?
B12 B8 B9 B5 -101.25(13) . . . . ?
B1 B8 B9 B10 61.71(14) . . . . ?
B4 B8 B9 B10 99.91(12) . . . . ?
B7 B8 B9 B10 -1.75(15) . . . . ?
B12 B8 B9 B10 -38.48(11) . . . . ?
C2 C8 C9 C10 1.8(2) . . . . ?
B3 C5 B4 B5 114.84(14) . . . . ?
C6 C5 B4 B5 -103.52(11) . . . . ?
B6 C5 B4 B5 -37.52(11) . . . . ?
B1 C5 B4 B5 -141.53(11) . . . . ?
B3 C5 B4 B9 154.38(12) . . . . ?
B5 C5 B4 B9 39.54(11) . . . . ?
C6 C5 B4 B9 -63.99(13) . . . . ?
B6 C5 B4 B9 2.01(15) . . . . ?
B1 C5 B4 B9 -102.00(12) . . . . ?
B3 C5 B4 B8 -142.53(13) . . . . ?
B5 C5 B4 B8 102.62(12) . . . . ?
C6 C5 B4 B8 -0.90(14) . . . . ?
B6 C5 B4 B8 65.10(14) . . . . ?
B1 C5 B4 B8 -38.91(10) . . . . ?
B3 C5 B4 B1 -103.62(14) . . . . ?
B5 C5 B4 B1 141.53(11) . . . . ?
C6 C5 B4 B1 38.01(10) . . . . ?
B6 C5 B4 B1 104.01(12) . . . . ?
B10 B5 B4 C5 96.87(12) . . . . ?
B9 B5 B4 C5 134.91(11) . . . . ?
B6 B5 B4 C5 33.84(10) . . . . ?
C5 B5 B4 B9 -134.91(11) . . . . ?
B10 B5 B4 B9 -38.04(11) . . . . ?
B6 B5 B4 B9 -101.07(12) . . . . ?
C5 B5 B4 B8 -97.12(12) . . . . ?
B10 B5 B4 B8 -0.25(15) . . . . ?
B9 B5 B4 B8 37.79(11) . . . . ?
B6 B5 B4 B8 -63.28(14) . . . . ?
C5 B5 B4 B1 -34.03(10) . . . . ?
B10 B5 B4 B1 62.84(14) . . . . ?
B9 B5 B4 B1 100.88(12) . . . . ?
B6 B5 B4 B1 -0.19(15) . . . . ?
B12 B9 B4 C5 62.17(14) . . . . ?
B5 B9 B4 C5 -38.70(10) . . . . ?
B8 B9 B4 C5 99.50(11) . . . . ?
B10 B9 B4 C5 -1.54(15) . . . . ?
B12 B9 B4 B5 100.86(13) . . . . ?
B8 B9 B4 B5 138.20(12) . . . . ?
B10 B9 B4 B5 37.16(11) . . . . ?
B12 B9 B4 B8 -37.33(11) . . . . ?
B5 B9 B4 B8 -138.20(12) . . . . ?
B10 B9 B4 B8 -101.04(12) . . . . ?
B12 B9 B4 B1 0.38(16) . . . . ?
B5 B9 B4 B1 -100.48(12) . . . . ?
B8 B9 B4 B1 37.72(10) . . . . ?
B10 B9 B4 B1 -63.32(14) . . . . ?
B1 B8 B4 C5 38.62(10) . . . . ?
B7 B8 B4 C5 0.70(15) . . . . ?
B12 B8 B4 C5 -62.27(14) . . . . ?
B9 B8 B4 C5 -98.93(12) . . . . ?
B1 B8 B4 B5 99.95(12) . . . . ?
B7 B8 B4 B5 62.03(14) . . . . ?
B12 B8 B4 B5 -0.94(15) . . . . ?
B9 B8 B4 B5 -37.61(11) . . . . ?
B1 B8 B4 B9 137.56(12) . . . . ?
B7 B8 B4 B9 99.64(13) . . . . ?
B12 B8 B4 B9 36.67(11) . . . . ?
B7 B8 B4 B1 -37.92(11) . . . . ?
B12 B8 B4 B1 -100.89(12) . . . . ?
B9 B8 B4 B1 -137.56(12) . . . . ?
C6 B1 B4 C5 -36.45(10) . . . . ?
B8 B1 B4 C5 -135.46(12) . . . . ?
B7 B1 B4 C5 -97.86(11) . . . . ?
C5 B1 B4 B5 33.79(10) . . . . ?
C6 B1 B4 B5 -2.66(14) . . . . ?
B8 B1 B4 B5 -101.67(12) . . . . ?
B7 B1 B4 B5 -64.07(13) . . . . ?
C5 B1 B4 B9 97.31(12) . . . . ?
C6 B1 B4 B9 60.86(13) . . . . ?
B8 B1 B4 B9 -38.15(11) . . . . ?
B7 B1 B4 B9 -0.55(15) . . . . ?
C5 B1 B4 B8 135.46(12) . . . . ?
C6 B1 B4 B8 99.01(11) . . . . ?
B7 B1 B4 B8 37.60(11) . . . . ?
C8 C9 C10 C11 -1.4(2) . . . . ?
C5 B6 B10 B5 38.00(10) . . . . ?
C6 B6 B10 B5 100.02(11) . . . . ?
B11 B6 B10 B5 137.84(12) . . . . ?
C5 B6 B10 B11 -99.85(11) . . . . ?
C6 B6 B10 B11 -37.82(10) . . . . ?
B5 B6 B10 B11 -137.84(12) . . . . ?
C5 B6 B10 B12 -62.10(13) . . . . ?
C6 B6 B10 B12 -0.07(14) . . . . ?
B11 B6 B10 B12 37.75(11) . . . . ?
B5 B6 B10 B12 -100.09(13) . . . . ?
C5 B6 B10 B9 0.50(14) . . . . ?
C6 B6 B10 B9 62.53(13) . . . . ?
B11 B6 B10 B9 100.35(12) . . . . ?
B5 B6 B10 B9 -37.49(11) . . . . ?
C5 B5 B10 B6 -38.93(10) . . . . ?
B4 B5 B10 B6 -100.29(12) . . . . ?
B9 B5 B10 B6 -138.05(12) . . . . ?
C5 B5 B10 B11 -0.76(15) . . . . ?
B4 B5 B10 B11 -62.13(15) . . . . ?
B9 B5 B10 B11 -99.88(13) . . . . ?
B6 B5 B10 B11 38.17(11) . . . . ?
C5 B5 B10 B12 62.70(14) . . . . ?
B4 B5 B10 B12 1.33(15) . . . . ?
B9 B5 B10 B12 -36.42(11) . . . . ?
B6 B5 B10 B12 101.63(12) . . . . ?
C5 B5 B10 B9 99.12(12) . . . . ?
B4 B5 B10 B9 37.76(11) . . . . ?
B6 B5 B10 B9 138.05(12) . . . . ?
B12 B9 B10 B6 -100.75(12) . . . . ?
B4 B9 B10 B6 0.64(15) . . . . ?
B5 B9 B10 B6 37.92(11) . . . . ?
B8 B9 B10 B6 -62.33(14) . . . . ?
B12 B9 B10 B5 -138.67(12) . . . . ?
B4 B9 B10 B5 -37.27(11) . . . . ?
B8 B9 B10 B5 -100.25(12) . . . . ?
B12 B9 B10 B11 -36.68(11) . . . . ?
B4 B9 B10 B11 64.71(14) . . . . ?
B5 B9 B10 B11 101.99(12) . . . . ?
B8 B9 B10 B11 1.74(15) . . . . ?
B4 B9 B10 B12 101.40(12) . . . . ?
B5 B9 B10 B12 138.67(12) . . . . ?
B8 B9 B10 B12 38.42(11) . . . . ?
C9 C10 C11 C7 -0.8(2) . . . . ?
C9 C10 C11 C1 178.96(14) . . . . ?
C2 C7 C11 C10 2.8(2) . . . . ?
B3 C7 C11 C10 -178.05(12) . . . . ?
C2 C7 C11 C1 -177.05(12) . . . . ?
B3 C7 C11 C1 2.14(14) . . . . ?
C13 C1 C11 C10 -4.7(2) . . . . ?
C12 C1 C11 C10 177.66(14) . . . . ?
C13 C1 C11 C7 175.11(14) . . . . ?
C12 C1 C11 C7 -2.56(15) . . . . ?
B2 C6 B11 B7 110.08(14) . . . . ?
C5 C6 B11 B7 -101.77(11) . . . . ?
B6 C6 B11 B7 -140.88(11) . . . . ?
B1 C6 B11 B7 -36.98(10) . . . . ?
B2 C6 B11 B10 -147.61(12) . . . . ?
B7 C6 B11 B10 102.30(12) . . . . ?
C5 C6 B11 B10 0.53(14) . . . . ?
B6 C6 B11 B10 -38.58(11) . . . . ?
B1 C6 B11 B10 65.32(14) . . . . ?
B2 C6 B11 B12 149.38(12) . . . . ?
B7 C6 B11 B12 39.30(10) . . . . ?
C5 C6 B11 B12 -62.48(13) . . . . ?
B6 C6 B11 B12 -101.59(12) . . . . ?
B1 C6 B11 B12 2.31(14) . . . . ?
B2 C6 B11 B6 -109.03(14) . . . . ?
B7 C6 B11 B6 140.88(11) . . . . ?
C5 C6 B11 B6 39.11(10) . . . . ?
B1 C6 B11 B6 103.90(12) . . . . ?
B12 B7 B11 C6 135.18(11) . . . . ?
B8 B7 B11 C6 97.56(11) . . . . ?
B1 B7 B11 C6 34.18(10) . . . . ?
C6 B7 B11 B10 -97.59(11) . . . . ?
B12 B7 B11 B10 37.59(11) . . . . ?
B8 B7 B11 B10 -0.03(14) . . . . ?
B1 B7 B11 B10 -63.42(13) . . . . ?
C6 B7 B11 B12 -135.18(11) . . . . ?
B8 B7 B11 B12 -37.62(10) . . . . ?
B1 B7 B11 B12 -101.01(12) . . . . ?
C6 B7 B11 B6 -34.67(10) . . . . ?
B12 B7 B11 B6 100.51(12) . . . . ?
B8 B7 B11 B6 62.90(13) . . . . ?
B1 B7 B11 B6 -0.49(14) . . . . ?
B6 B10 B11 C6 38.38(10) . . . . ?
B5 B10 B11 C6 0.15(15) . . . . ?
B12 B10 B11 C6 -99.45(12) . . . . ?
B9 B10 B11 C6 -63.16(14) . . . . ?
B6 B10 B11 B7 100.48(12) . . . . ?
B5 B10 B11 B7 62.24(14) . . . . ?
B12 B10 B11 B7 -37.35(11) . . . . ?
B9 B10 B11 B7 -1.06(15) . . . . ?
B6 B10 B11 B12 137.83(12) . . . . ?
B5 B10 B11 B12 99.60(13) . . . . ?
B9 B10 B11 B12 36.29(11) . . . . ?
B5 B10 B11 B6 -38.24(11) . . . . ?
B12 B10 B11 B6 -137.83(12) . . . . ?
B9 B10 B11 B6 -101.54(12) . . . . ?
C5 B6 B11 C6 -38.07(9) . . . . ?
B10 B6 B11 C6 -135.79(12) . . . . ?
B5 B6 B11 C6 -98.36(11) . . . . ?
C5 B6 B11 B7 -3.35(14) . . . . ?
C6 B6 B11 B7 34.72(10) . . . . ?
B10 B6 B11 B7 -101.07(12) . . . . ?
B5 B6 B11 B7 -63.64(13) . . . . ?
C5 B6 B11 B10 97.71(12) . . . . ?
C6 B6 B11 B10 135.79(12) . . . . ?
B5 B6 B11 B10 37.43(11) . . . . ?
C5 B6 B11 B12 59.91(13) . . . . ?
C6 B6 B11 B12 97.98(12) . . . . ?
B10 B6 B11 B12 -37.81(11) . . . . ?
B5 B6 B11 B12 -0.38(14) . . . . ?
C13 C1 C12 C16 0.7(2) . . . . ?
C11 C1 C12 C16 178.58(12) . . . . ?
C13 C1 C12 B3 -176.07(13) . . . . ?
C11 C1 C12 B3 1.79(15) . . . . ?
C7 B3 C12 C16 -176.57(15) . . . . ?
C5 B3 C12 C16 1.1(3) . . . . ?
C7 B3 C12 C1 -0.49(14) . . . . ?
C5 B3 C12 C1 177.14(14) . . . . ?
B4 B9 B12 B7 -0.07(16) . . . . ?
B5 B9 B12 B7 63.12(15) . . . . ?
B8 B9 B12 B7 -37.18(11) . . . . ?
B10 B9 B12 B7 99.89(12) . . . . ?
B4 B9 B12 B11 -63.27(15) . . . . ?
B5 B9 B12 B11 -0.08(16) . . . . ?
B8 B9 B12 B11 -100.37(12) . . . . ?
B10 B9 B12 B11 36.69(11) . . . . ?
B4 B9 B12 B8 37.11(11) . . . . ?
B5 B9 B12 B8 100.30(13) . . . . ?
B10 B9 B12 B8 137.07(12) . . . . ?
B4 B9 B12 B10 -99.96(13) . . . . ?
B5 B9 B12 B10 -36.77(11) . . . . ?
B8 B9 B12 B10 -137.07(12) . . . . ?
C6 B7 B12 B9 -62.26(14) . . . . ?
B11 B7 B12 B9 -100.94(13) . . . . ?
B8 B7 B12 B9 37.44(11) . . . . ?
B1 B7 B12 B9 -0.27(15) . . . . ?
C6 B7 B12 B11 38.69(10) . . . . ?
B8 B7 B12 B11 138.39(11) . . . . ?
B1 B7 B12 B11 100.67(11) . . . . ?
C6 B7 B12 B8 -99.70(11) . . . . ?
B11 B7 B12 B8 -138.39(11) . . . . ?
B1 B7 B12 B8 -37.71(10) . . . . ?
C6 B7 B12 B10 1.70(15) . . . . ?
B11 B7 B12 B10 -36.99(11) . . . . ?
B8 B7 B12 B10 101.40(12) . . . . ?
B1 B7 B12 B10 63.69(14) . . . . ?
C6 B11 B12 B9 62.19(14) . . . . ?
B7 B11 B12 B9 101.15(13) . . . . ?
B10 B11 B12 B9 -37.10(11) . . . . ?
B6 B11 B12 B9 0.28(15) . . . . ?
C6 B11 B12 B7 -38.95(10) . . . . ?
B10 B11 B12 B7 -138.25(12) . . . . ?
B6 B11 B12 B7 -100.86(11) . . . . ?
C6 B11 B12 B8 -1.84(14) . . . . ?
B7 B11 B12 B8 37.11(10) . . . . ?
B10 B11 B12 B8 -101.14(12) . . . . ?
B6 B11 B12 B8 -63.75(14) . . . . ?
C6 B11 B12 B10 99.29(11) . . . . ?
B7 B11 B12 B10 138.25(12) . . . . ?
B6 B11 B12 B10 37.38(11) . . . . ?
B1 B8 B12 B9 -100.78(12) . . . . ?
B4 B8 B12 B9 -36.87(11) . . . . ?
B7 B8 B12 B9 -138.55(12) . . . . ?
B1 B8 B12 B7 37.77(10) . . . . ?
B4 B8 B12 B7 101.68(12) . . . . ?
B9 B8 B12 B7 138.55(12) . . . . ?
B1 B8 B12 B11 0.81(15) . . . . ?
B4 B8 B12 B11 64.72(14) . . . . ?
B7 B8 B12 B11 -36.96(10) . . . . ?
B9 B8 B12 B11 101.59(12) . . . . ?
B1 B8 B12 B10 -62.16(14) . . . . ?
B4 B8 B12 B10 1.76(15) . . . . ?
B7 B8 B12 B10 -99.92(12) . . . . ?
B9 B8 B12 B10 38.63(11) . . . . ?
B6 B10 B12 B9 100.88(13) . . . . ?
B5 B10 B12 B9 36.72(11) . . . . ?
B11 B10 B12 B9 138.90(12) . . . . ?
B6 B10 B12 B7 -1.03(15) . . . . ?
B5 B10 B12 B7 -65.19(14) . . . . ?
B11 B10 B12 B7 36.99(11) . . . . ?
B9 B10 B12 B7 -101.91(12) . . . . ?
B6 B10 B12 B11 -38.02(11) . . . . ?
B5 B10 B12 B11 -102.18(12) . . . . ?
B9 B10 B12 B11 -138.90(12) . . . . ?
B6 B10 B12 B8 62.25(14) . . . . ?
B5 B10 B12 B8 -1.91(15) . . . . ?
B11 B10 B12 B8 100.26(12) . . . . ?
B9 B10 B12 B8 -38.64(11) . . . . ?
C12 C1 C13 C14 0.0(2) . . . . ?
C11 C1 C13 C14 -177.49(13) . . . . ?
C1 C13 C14 C15 -0.6(2) . . . . ?
C13 C14 C15 C16 0.5(2) . . . . ?
C1 C12 C16 C15 -0.8(2) . . . . ?
B3 C12 C16 C15 174.90(15) . . . . ?
C14 C15 C16 C12 0.2(2) . . . . ?
C18 C3 C17 C21 -1.2(2) . . . . ?
C18 C3 C17 B2 178.19(13) . . . . ?
C2 B2 C17 C3 70.33(16) . . . . ?
C6 B2 C17 C3 -96.96(14) . . . . ?
C2 B2 C17 C21 -110.35(15) . . . . ?
C6 B2 C17 C21 82.37(17) . . . . ?
C17 C3 C18 C19 3.2(2) . . . . ?
C3 C18 C19 C20 -2.1(2) . . . . ?
C18 C19 C20 C21 -0.8(2) . . . . ?
C19 C20 C21 C17 2.7(2) . . . . ?
C19 C20 C21 C22 -176.14(13) . . . . ?
C3 C17 C21 C20 -1.69(19) . . . . ?
B2 C17 C21 C20 179.00(13) . . . . ?
C3 C17 C21 C22 177.15(12) . . . . ?
B2 C17 C21 C22 -2.2(2) . . . . ?
C20 C21 C22 C27 -146.13(14) . . . . ?
C17 C21 C22 C27 35.04(19) . . . . ?
C20 C21 C22 C23 38.02(19) . . . . ?
C17 C21 C22 C23 -140.81(14) . . . . ?
C27 C22 C23 C24 -2.9(2) . . . . ?
C21 C22 C23 C24 173.10(13) . . . . ?
C22 C23 C24 C25 0.0(2) . . . . ?
C23 C24 C25 C26 2.3(2) . . . . ?
C24 C25 C26 C27 -1.6(2) . . . . ?
C25 C26 C27 C22 -1.4(2) . . . . ?
C23 C22 C27 C26 3.6(2) . . . . ?
C21 C22 C27 C26 -172.33(13) . . . . ?

_refine_diff_density_max         0.304
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.040



####################################################################### 
# 
# 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_9-Me2S-9-Br-9-borafluorene
_database_code_depnum_ccdc_archive 'CCDC 2216647'
loop_
_audit_author_name
_audit_author_address
'Johannes Krebs'
;Julius Maximilians Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2022-10-31 deposited with the CCDC.	2022-11-16 downloaded from the CCDC.
;

_audit_creation_method           'CIF-fill 1.3m (K.Radacki, 2005-22)'
_audit_creation_date             2022-10-19
_shelx_SHELXL_version_number     2014/7
_chemical_formula_moiety         'C14 H14 B Br S'
_chemical_formula_sum            'C14 H14 B Br S'
_chemical_formula_weight         305.03
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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   11.8821(4)
_cell_length_b                   6.7210(2)
_cell_length_c                   17.0968(5)
_cell_angle_alpha                90
_cell_angle_beta                 103.399(3)
_cell_angle_gamma                90
_cell_volume                     1328.18(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9439
_cell_measurement_theta_min      3.7930
_cell_measurement_theta_max      74.8930

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    5.445
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.391
_exptl_absorpt_correction_T_max  0.707
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.41.115a (Rigaku Oxford Diffraction, 2021) 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_crystal_preparation       
;
 Crystalls were grown from saturated solution. For data collection the 
 crystal was immersed in a film of perfluoropolyether oil, mounted on a 
 polyimide loop and transferred to stream of cold nitrogen (Oxford Cryostream 
 800).
;
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 -1 0 0.1215
1 2 1 0.0694
-2 -1 -2 0.1059
-1 1 1 0.1041
2 -2 -1 0.0873
-2 2 1 0.0989
-1 0 -2 0.1018
-2 0 -1 0.1033
2 0 1 0.0609
1 1 2 0.0506
-1 0 1 0.1337
1 0 -1 0.0377
-1 2 0 0.0777
0 -1 2 0.1248

_shelx_estimated_absorpt_T_min   0.311
_shelx_estimated_absorpt_T_max   0.476
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet-R X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-R'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_details      
;
 List of Runs (angles in degrees, time in seconds):
 --------------------------------------------------------------------------
  1  ω     69.00 127.00   0.50    0.05    --   80.37  15.00-120.00  116
  2  ω    102.00 127.00   0.50    0.05    --   83.50  57.00-109.38   50
  3  ω     57.00  82.00   0.50    0.05    --   80.37  15.00  30.00   50
  4  ω     79.00 116.00   0.50    0.05    --   80.37  15.00 -30.00   74
  5  ω     48.00 108.00   0.50    0.05    --   60.13  15.00 -60.00  120
  6  ω     55.00  97.00   0.50    0.05    --   80.37  15.00  60.00   84
  7  ω     75.00 105.00   0.50    0.05    --   80.37  15.00  90.00   60
  8  ω     57.00 105.00   0.50    0.05    --   80.37  15.00 150.00   96
  9  ω     53.00  87.00   0.50    0.05    --   83.50 -92.00  44.06   68
 10  ω     37.00  62.00   0.50    0.05    --   80.37-112.00  30.00   50
 11  ω     54.00  97.00   0.50    0.05    --   83.50-125.00  57.39   86
 12  ω     39.00  64.00   0.50    0.05    --   83.50-135.00 -85.98   50
 13  ω     52.00  95.00   0.50    0.05    --   83.50-134.00 -93.48   86
 14  ω     41.00  77.00   0.50    0.05    --   80.37-112.00-180.00   72
 15  ω     52.00  92.00   0.50    0.05    --   83.50-100.00-156.78   80
 16  ω     46.00  92.00   0.50    0.05    --   83.50-104.00-106.20   92
 17  ω     27.00  53.00   0.50    0.05    --   60.13 -95.00 -30.00   52
 18  ω     47.00  81.00   0.50    0.05    --   80.37 -95.00-180.00   68
 19  ω     45.00  87.00   0.50    0.05    --   83.50 -97.00  -5.00   84
 20  ω     40.00  65.00   0.50    0.05    --   80.37 -95.00 -30.00   50
 21  ω     40.00  65.00   0.50    0.05    --   80.37 -95.00  90.00   50
 22  ω     41.00  75.00   0.50    0.05    --   80.37 -95.00 150.00   68
 23  ω     33.00  58.00   0.50    0.05    --   73.47 -95.00 150.00   50
 24  ω   -120.00 -56.00   0.50    0.05    --  -76.27 -15.00 -30.00  128
 25  ω   -124.00 -85.00   0.50    0.05    --  -76.27 -15.00 -90.00   78
 26  ω    -83.00 -57.00   0.50    0.05    --  -76.27 112.00-120.00   52
 27  ω    -97.00 -56.00   0.50    0.05    --  -79.50 117.00 -84.43   82
 28  ω    -85.00 -53.00   0.50    0.05    --  -76.27 112.00  60.00   64
;
_diffrn_orient_matrix_type       
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      -0.0074983000
_diffrn_orient_matrix_UB_12      -0.0979251000
_diffrn_orient_matrix_UB_13      0.0800643000
_diffrn_orient_matrix_UB_21      0.1292422000
_diffrn_orient_matrix_UB_22      0.0440728000
_diffrn_orient_matrix_UB_23      0.0344722000
_diffrn_orient_matrix_UB_31      -0.0317349000
_diffrn_orient_matrix_UB_32      0.2025411000
_diffrn_orient_matrix_UB_33      0.0312812000
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            11292
_diffrn_reflns_av_unetI/netI     0.0112
_diffrn_reflns_av_R_equivalents  0.0168
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         4.121
_diffrn_reflns_theta_max         75.185
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2694
_reflns_number_gt                2671
_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 1.171.41.115a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/7 (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)+(0.0364P)²+1.6665P] where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2694
_refine_ls_number_parameters     156
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0268
_refine_ls_wR_factor_ref         0.0718
_refine_ls_wR_factor_gt          0.0716
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.746
_refine_diff_density_min         -0.657
_refine_diff_density_rms         0.067
_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_
_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
Br01 Br 0.37873(2) 0.81552(3) 0.38235(2) 0.02479(9) Uani 1 1 d . . . . .
B1 B 0.50765(19) 0.7767(3) 0.32321(14) 0.0181(4) Uani 1 1 d . . . . .
S2 S 0.53466(4) 0.49080(7) 0.31035(3) 0.02021(12) Uani 1 1 d . . . . .
C2 C 0.48476(17) 0.8756(3) 0.23567(12) 0.0187(4) Uani 1 1 d . . . . .
C3 C 0.58045(17) 0.9993(3) 0.23334(12) 0.0177(4) Uani 1 1 d . . . . .
C5 C 0.4929(2) 1.0963(3) 0.09785(12) 0.0252(4) Uani 1 1 d . . . . .
H5 H 0.4949 1.1701 0.0508 0.030 Uiso 1 1 calc R U . . .
C4 C 0.58561(18) 1.1082(3) 0.16483(12) 0.0215(4) Uani 1 1 d . . . . .
H4 H 0.6509 1.1888 0.1638 0.026 Uiso 1 1 calc R U . . .
C6 C 0.39755(19) 0.9771(3) 0.09937(13) 0.0255(5) Uani 1 1 d . . . . .
H6 H 0.3347 0.9714 0.0535 0.031 Uiso 1 1 calc R U . . .
C8 C 0.66587(17) 0.9976(3) 0.31148(12) 0.0173(4) Uani 1 1 d . . . . .
C7 C 0.39356(18) 0.8663(3) 0.16758(13) 0.0229(4) Uani 1 1 d . . . . .
H7 H 0.3286 0.7841 0.1677 0.027 Uiso 1 1 calc R U . . .
C9 C 0.76820(18) 1.1060(3) 0.33268(12) 0.0214(4) Uani 1 1 d . . . . .
H9 H 0.7924 1.1876 0.2942 0.026 Uiso 1 1 calc R U . . .
C10 C 0.83485(18) 1.0930(3) 0.41136(13) 0.0246(4) Uani 1 1 d . . . . .
H10 H 0.9053 1.1653 0.4265 0.030 Uiso 1 1 calc R U . . .
C11 C 0.79865(19) 0.9749(3) 0.46756(13) 0.0259(5) Uani 1 1 d . . . . .
H11 H 0.8442 0.9679 0.5211 0.031 Uiso 1 1 calc R U . . .
C12 C 0.69560(18) 0.8662(3) 0.44603(12) 0.0228(4) Uani 1 1 d . . . . .
H12 H 0.6714 0.7865 0.4850 0.027 Uiso 1 1 calc R U . . .
C13 C 0.62835(17) 0.8747(3) 0.36755(12) 0.0185(4) Uani 1 1 d . . . . .
C14 C 0.5490(2) 0.3842(3) 0.40851(14) 0.0303(5) Uani 1 1 d . . . . .
H14A H 0.4835 0.4258 0.4305 0.045 Uiso 1 1 calc R U . . .
H14B H 0.6213 0.4299 0.4440 0.045 Uiso 1 1 calc R U . . .
H14C H 0.5499 0.2388 0.4045 0.045 Uiso 1 1 calc R U . . .
C15 C 0.3966(2) 0.3944(4) 0.25875(15) 0.0302(5) Uani 1 1 d . . . . .
H15A H 0.3361 0.4495 0.2828 0.045 Uiso 1 1 calc R U . . .
H15B H 0.3970 0.2491 0.2634 0.045 Uiso 1 1 calc R U . . .
H15C H 0.3812 0.4320 0.2019 0.045 Uiso 1 1 calc R U . . .


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
Br01 B1 2.038(2) . ?
B1 C13 1.600(3) . ?
B1 C2 1.602(3) . ?
B1 S2 1.969(2) . ?
S2 C15 1.794(2) . ?
S2 C14 1.796(2) . ?
C2 C7 1.396(3) . ?
C2 C3 1.417(3) . ?
C3 C4 1.394(3) . ?
C3 C8 1.479(3) . ?
C5 C6 1.393(3) . ?
C5 C4 1.395(3) . ?
C5 H5 0.9500 . ?
C4 H4 0.9500 . ?
C6 C7 1.394(3) . ?
C6 H6 0.9500 . ?
C8 C9 1.392(3) . ?
C8 C13 1.414(3) . ?
C7 H7 0.9500 . ?
C9 C10 1.397(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.389(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.400(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.395(3) . ?
C12 H12 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?

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 B1 C2 102.21(16) . . ?
C13 B1 S2 107.64(14) . . ?
C2 B1 S2 107.29(14) . . ?
C13 B1 Br01 113.98(14) . . ?
C2 B1 Br01 115.21(14) . . ?
S2 B1 Br01 109.93(11) . . ?
C15 S2 C14 101.13(12) . . ?
C15 S2 B1 104.67(10) . . ?
C14 S2 B1 105.52(10) . . ?
C7 C2 C3 118.41(19) . . ?
C7 C2 B1 133.74(19) . . ?
C3 C2 B1 107.82(16) . . ?
C4 C3 C2 121.56(19) . . ?
C4 C3 C8 127.47(19) . . ?
C2 C3 C8 110.94(17) . . ?
C6 C5 C4 120.6(2) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C3 C4 C5 118.7(2) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
C5 C6 C7 120.57(19) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C9 C8 C13 121.55(18) . . ?
C9 C8 C3 127.34(18) . . ?
C13 C8 C3 111.03(17) . . ?
C6 C7 C2 120.2(2) . . ?
C6 C7 H7 119.9 . . ?
C2 C7 H7 119.9 . . ?
C8 C9 C10 118.97(19) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
C11 C10 C9 120.3(2) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 120.56(19) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C13 C12 C11 120.2(2) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C8 118.41(19) . . ?
C12 C13 B1 133.61(19) . . ?
C8 C13 B1 107.94(17) . . ?
S2 C14 H14A 109.5 . . ?
S2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
S2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
S2 C15 H15A 109.5 . . ?
S2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
S2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C13 B1 C2 C7 -176.2(2) . . . . ?
S2 B1 C2 C7 70.8(3) . . . . ?
Br01 B1 C2 C7 -52.0(3) . . . . ?
C13 B1 C2 C3 2.1(2) . . . . ?
S2 B1 C2 C3 -111.02(16) . . . . ?
Br01 B1 C2 C3 126.22(15) . . . . ?
C7 C2 C3 C4 -0.8(3) . . . . ?
B1 C2 C3 C4 -179.37(18) . . . . ?
C7 C2 C3 C8 177.49(18) . . . . ?
B1 C2 C3 C8 -1.0(2) . . . . ?
C2 C3 C4 C5 1.1(3) . . . . ?
C8 C3 C4 C5 -176.96(19) . . . . ?
C6 C5 C4 C3 -0.3(3) . . . . ?
C4 C5 C6 C7 -0.6(3) . . . . ?
C4 C3 C8 C9 0.7(3) . . . . ?
C2 C3 C8 C9 -177.51(19) . . . . ?
C4 C3 C8 C13 177.60(19) . . . . ?
C2 C3 C8 C13 -0.6(2) . . . . ?
C5 C6 C7 C2 0.8(3) . . . . ?
C3 C2 C7 C6 -0.1(3) . . . . ?
B1 C2 C7 C6 177.9(2) . . . . ?
C13 C8 C9 C10 -0.2(3) . . . . ?
C3 C8 C9 C10 176.4(2) . . . . ?
C8 C9 C10 C11 -0.6(3) . . . . ?
C9 C10 C11 C12 0.5(3) . . . . ?
C10 C11 C12 C13 0.3(3) . . . . ?
C11 C12 C13 C8 -1.1(3) . . . . ?
C11 C12 C13 B1 -178.5(2) . . . . ?
C9 C8 C13 C12 1.1(3) . . . . ?
C3 C8 C13 C12 -176.04(18) . . . . ?
C9 C8 C13 B1 179.08(18) . . . . ?
C3 C8 C13 B1 2.0(2) . . . . ?
C2 B1 C13 C12 175.2(2) . . . . ?
S2 B1 C13 C12 -72.0(3) . . . . ?
Br01 B1 C13 C12 50.2(3) . . . . ?
C2 B1 C13 C8 -2.4(2) . . . . ?
S2 B1 C13 C8 110.41(16) . . . . ?
Br01 B1 C13 C8 -127.38(15) . . . . ?



_chemical_name_systematic        9-(Me2S)-9-Br-9-borafluorene
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Toluene'
####################################################################### 
# 
# 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_cmpd_2b
_database_code_depnum_ccdc_archive 'CCDC 2174245'
loop_
_audit_author_name
_audit_author_address
'Johannes Krebs'
;Julius Maximilians Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2022-05-31 deposited with the CCDC.	2022-11-16 downloaded from the CCDC.
;


_audit_creation_method           'CIF-fill 1.2l (K.Radacki 2005-20)'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        Bis(Bis-9-borafluorenyl-)benzol
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H20 B2'
_chemical_formula_sum            'C30 H20 B2'
_chemical_formula_weight         402.08

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   10.040(3)
_cell_length_b                   14.612(6)
_cell_length_c                   14.451(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.177(9)
_cell_angle_gamma                90
_cell_volume                     2120.0(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9904
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      30.30


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Oxford Cryostream 700).
;
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_F_000             840
_exptl_crystal_recrystallization_method 
'recrystallised from toluene by evaporation'
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.218
_exptl_crystal_size_mid          0.204
_exptl_crystal_size_min          0.158
_exptl_absorpt_coefficient_mu    0.070
_shelx_estimated_absorpt_T_min   0.985
_shelx_estimated_absorpt_T_max   0.989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6632
_exptl_absorpt_correction_T_max  0.7342
_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3.00 -1.00 -1.00 0.1290
-2.00 -3.00 -1.00 0.1010
1.00 -3.00 0.00 0.0820
-3.00 -2.00 3.00 0.0790
1.00 -2.00 -2.00 0.0760
-1.00 2.00 2.00 0.0950
-1.00 3.00 -3.00 0.1020
1.00 -3.00 3.00 0.0640
0.00 0.00 1.00 0.0800
1.00 -2.00 1.00 0.0710
1.00 -1.00 3.00 0.0860
0.00 1.00 2.00 0.0720
0.00 -1.00 -2.00 0.0950
-3.00 3.00 -1.00 0.1160
1.00 3.00 2.00 0.0930
3.00 2.00 3.00 0.0960
3.00 -3.00 1.00 0.0820
0.00 -3.00 -1.00 0.1040
0.00 3.00 1.00 0.1100
-1.00 -3.00 0.00 0.1010
-3.00 2.00 1.00 0.1090
-2.00 3.00 -3.00 0.1010
3.00 -1.00 -2.00 0.0760
0.00 3.00 -1.00 0.1220
3.00 1.00 -3.00 0.0860
-1.00 -2.00 2.00 0.0670
-3.00 1.00 3.00 0.0830
-1.00 0.00 3.00 0.0590
0.00 2.00 -3.00 0.0900
1.00 -1.00 -2.00 0.0670
-1.00 3.00 -1.00 0.1100

_exptl_absorpt_special_details   ?
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode (Nonius FR-591)'
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CCD area detector (Apex2)'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            40200
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_av_R_equivalents  0.0727
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.982
_diffrn_reflns_theta_max         26.732
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4510
_reflns_number_gt                3886
_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       'BIS 2011.8 / APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.40A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.40A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;
 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0400P)²+1.0268P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4510
_refine_ls_number_parameters     289
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0443
_refine_ls_wR_factor_ref         0.1072
_refine_ls_wR_factor_gt          0.1026
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_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
B1 B 0.51785(15) 0.72082(10) 0.43596(10) 0.0147(3) Uani 1 1 d . . . . .
B2 B 0.28074(15) 0.60803(10) 0.34342(10) 0.0147(3) Uani 1 1 d . . . . .
C3 C 0.18515(13) 0.68362(9) 0.38281(9) 0.0151(3) Uani 1 1 d . . . . .
C4 C 0.19883(14) 0.77727(9) 0.39655(9) 0.0176(3) Uani 1 1 d . . . . .
H4 H 0.280800 0.806652 0.382728 0.021 Uiso 1 1 calc R U . . .
C5 C 0.09197(15) 0.82819(10) 0.43071(9) 0.0204(3) Uani 1 1 d . . . . .
H5 H 0.101464 0.892200 0.440183 0.025 Uiso 1 1 calc R U . . .
C6 C -0.02795(15) 0.78559(10) 0.45082(10) 0.0220(3) Uani 1 1 d . . . . .
H6 H -0.099481 0.820624 0.475103 0.026 Uiso 1 1 calc R U . . .
C7 C -0.04495(14) 0.69192(10) 0.43587(9) 0.0196(3) Uani 1 1 d . . . . .
H7 H -0.127594 0.663157 0.449064 0.024 Uiso 1 1 calc R U . . .
C8 C 0.06082(13) 0.64169(9) 0.40146(9) 0.0156(3) Uani 1 1 d . . . . .
C9 C 0.06587(13) 0.54279(9) 0.37740(9) 0.0159(3) Uani 1 1 d . . . . .
C10 C -0.03480(15) 0.47849(10) 0.38313(9) 0.0209(3) Uani 1 1 d . . . . .
H10 H -0.120233 0.495026 0.405730 0.025 Uiso 1 1 calc R U . . .
C11 C -0.00873(16) 0.38898(11) 0.35516(10) 0.0247(3) Uani 1 1 d . . . . .
H11 H -0.077633 0.344512 0.357911 0.030 Uiso 1 1 calc R U . . .
C12 C 0.11588(16) 0.36388(10) 0.32347(10) 0.0241(3) Uani 1 1 d . . . . .
H12 H 0.132107 0.302450 0.305175 0.029 Uiso 1 1 calc R U . . .
C13 C 0.21825(15) 0.42883(10) 0.31829(10) 0.0198(3) Uani 1 1 d . . . . .
H13 H 0.304125 0.411356 0.297274 0.024 Uiso 1 1 calc R U . . .
C14 C 0.19369(14) 0.51897(9) 0.34402(9) 0.0161(3) Uani 1 1 d . . . . .
C15 C 0.42149(13) 0.62062(9) 0.30081(9) 0.0138(3) Uani 1 1 d . . . . .
C16 C 0.44340(14) 0.57838(9) 0.21508(9) 0.0168(3) Uani 1 1 d . . . . .
H16 H 0.376653 0.539309 0.190242 0.020 Uiso 1 1 calc R U . . .
C17 C 0.55986(14) 0.59205(10) 0.16551(9) 0.0197(3) Uani 1 1 d . . . . .
H17 H 0.571853 0.562745 0.107442 0.024 Uiso 1 1 calc R U . . .
C18 C 0.65865(14) 0.64848(10) 0.20078(10) 0.0204(3) Uani 1 1 d . . . . .
H18 H 0.738647 0.657992 0.167183 0.025 Uiso 1 1 calc R U . . .
C19 C 0.63968(14) 0.69104(9) 0.28570(9) 0.0177(3) Uani 1 1 d . . . . .
H19 H 0.707573 0.729923 0.309318 0.021 Uiso 1 1 calc R U . . .
C20 C 0.52310(13) 0.67832(9) 0.33772(9) 0.0141(3) Uani 1 1 d . . . . .
C21 C 0.46749(13) 0.67610(9) 0.52828(9) 0.0142(3) Uani 1 1 d . . . . .
C22 C 0.41095(13) 0.59155(9) 0.54910(9) 0.0159(3) Uani 1 1 d . . . . .
H22 H 0.392799 0.549003 0.500977 0.019 Uiso 1 1 calc R U . . .
C23 C 0.38098(13) 0.56931(9) 0.64056(10) 0.0174(3) Uani 1 1 d . . . . .
H23 H 0.342907 0.511466 0.654651 0.021 Uiso 1 1 calc R U . . .
C24 C 0.40661(13) 0.63144(10) 0.71101(9) 0.0181(3) Uani 1 1 d . . . . .
H24 H 0.384726 0.615927 0.772967 0.022 Uiso 1 1 calc R U . . .
C25 C 0.46400(13) 0.71630(9) 0.69222(9) 0.0173(3) Uani 1 1 d . . . . .
H25 H 0.481639 0.758540 0.740708 0.021 Uiso 1 1 calc R U . . .
C26 C 0.49470(13) 0.73768(9) 0.60154(9) 0.0145(3) Uani 1 1 d . . . . .
C27 C 0.55805(13) 0.82239(9) 0.56506(9) 0.0156(3) Uani 1 1 d . . . . .
C28 C 0.59641(14) 0.89961(9) 0.61353(10) 0.0201(3) Uani 1 1 d . . . . .
H28 H 0.585477 0.902848 0.678727 0.024 Uiso 1 1 calc R U . . .
C29 C 0.65153(14) 0.97271(10) 0.56472(11) 0.0226(3) Uani 1 1 d . . . . .
H29 H 0.678715 1.026088 0.597221 0.027 Uiso 1 1 calc R U . . .
C30 C 0.66719(14) 0.96864(10) 0.46968(11) 0.0221(3) Uani 1 1 d . . . . .
H30 H 0.704707 1.019145 0.437595 0.027 Uiso 1 1 calc R U . . .
C31 C 0.62805(14) 0.89051(9) 0.42062(10) 0.0194(3) Uani 1 1 d . . . . .
H31 H 0.638226 0.888220 0.355321 0.023 Uiso 1 1 calc R U . . .
C32 C 0.57415(13) 0.81615(9) 0.46771(9) 0.0160(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 C20 1.550(2) . ?
B1 C21 1.571(2) . ?
B1 C32 1.571(2) . ?
B2 C15 1.554(2) . ?
B2 C14 1.568(2) . ?
B2 C3 1.571(2) . ?
C3 C4 1.389(2) . ?
C3 C8 1.4172(19) . ?
C4 C5 1.397(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.387(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.396(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.3844(19) . ?
C7 H7 0.9500 . ?
C8 C9 1.487(2) . ?
C9 C10 1.383(2) . ?
C9 C14 1.4159(19) . ?
C10 C11 1.394(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.383(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.401(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.391(2) . ?
C13 H13 0.9500 . ?
C15 C16 1.4021(19) . ?
C15 C20 1.4258(18) . ?
C16 C17 1.388(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.386(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.389(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.4054(19) . ?
C19 H19 0.9500 . ?
C21 C22 1.3928(19) . ?
C21 C26 1.4154(18) . ?
C22 C23 1.3947(19) . ?
C22 H22 0.9500 . ?
C23 C24 1.388(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.394(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.3829(19) . ?
C25 H25 0.9500 . ?
C26 C27 1.4888(19) . ?
C27 C28 1.3822(19) . ?
C27 C32 1.4196(19) . ?
C28 C29 1.395(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.384(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.400(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.3924(19) . ?
C31 H31 0.9500 . ?

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
C20 B1 C21 128.54(12) . . ?
C20 B1 C32 127.53(12) . . ?
C21 B1 C32 103.73(11) . . ?
C15 B2 C14 127.46(12) . . ?
C15 B2 C3 128.13(12) . . ?
C14 B2 C3 103.91(11) . . ?
C4 C3 C8 119.04(12) . . ?
C4 C3 B2 133.15(13) . . ?
C8 C3 B2 107.72(12) . . ?
C3 C4 C5 119.95(13) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 120.21(13) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C7 120.89(13) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C8 C7 C6 118.80(13) . . ?
C8 C7 H7 120.6 . . ?
C6 C7 H7 120.6 . . ?
C7 C8 C3 121.07(13) . . ?
C7 C8 C9 128.74(13) . . ?
C3 C8 C9 110.18(12) . . ?
C10 C9 C14 121.13(13) . . ?
C10 C9 C8 128.37(13) . . ?
C14 C9 C8 110.49(12) . . ?
C9 C10 C11 118.83(14) . . ?
C9 C10 H10 120.6 . . ?
C11 C10 H10 120.6 . . ?
C12 C11 C10 121.04(14) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C11 C12 C13 120.17(14) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C14 C13 C12 119.77(14) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C13 C14 C9 119.04(13) . . ?
C13 C14 B2 133.26(13) . . ?
C9 C14 B2 107.69(12) . . ?
C16 C15 C20 118.47(12) . . ?
C16 C15 B2 116.31(12) . . ?
C20 C15 B2 124.91(12) . . ?
C17 C16 C15 121.85(13) . . ?
C17 C16 H16 119.1 . . ?
C15 C16 H16 119.1 . . ?
C18 C17 C16 119.93(13) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C19 119.42(13) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C18 C19 C20 122.00(13) . . ?
C18 C19 H19 119.0 . . ?
C20 C19 H19 119.0 . . ?
C19 C20 C15 118.31(12) . . ?
C19 C20 B1 117.87(12) . . ?
C15 C20 B1 123.57(12) . . ?
C22 C21 C26 118.70(12) . . ?
C22 C21 B1 133.24(12) . . ?
C26 C21 B1 107.99(12) . . ?
C21 C22 C23 120.04(12) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C24 C23 C22 120.19(13) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C25 120.98(13) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
C26 C25 C24 118.61(12) . . ?
C26 C25 H25 120.7 . . ?
C24 C25 H25 120.7 . . ?
C25 C26 C21 121.47(13) . . ?
C25 C26 C27 128.32(12) . . ?
C21 C26 C27 110.21(12) . . ?
C28 C27 C32 121.49(13) . . ?
C28 C27 C26 128.16(13) . . ?
C32 C27 C26 110.34(11) . . ?
C27 C28 C29 118.63(13) . . ?
C27 C28 H28 120.7 . . ?
C29 C28 H28 120.7 . . ?
C30 C29 C28 121.01(13) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C29 C30 C31 120.34(13) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C32 C31 C30 119.86(14) . . ?
C32 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C31 C32 C27 118.67(12) . . ?
C31 C32 B1 133.56(13) . . ?
C27 C32 B1 107.72(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C15 B2 C3 C4 -4.7(2) . . . . ?
C14 B2 C3 C4 -177.00(14) . . . . ?
C15 B2 C3 C8 171.56(13) . . . . ?
C14 B2 C3 C8 -0.71(14) . . . . ?
C8 C3 C4 C5 1.74(19) . . . . ?
B2 C3 C4 C5 177.70(13) . . . . ?
C3 C4 C5 C6 -0.1(2) . . . . ?
C4 C5 C6 C7 -1.2(2) . . . . ?
C5 C6 C7 C8 0.7(2) . . . . ?
C6 C7 C8 C3 0.93(19) . . . . ?
C6 C7 C8 C9 -178.01(13) . . . . ?
C4 C3 C8 C7 -2.18(19) . . . . ?
B2 C3 C8 C7 -179.08(12) . . . . ?
C4 C3 C8 C9 176.94(11) . . . . ?
B2 C3 C8 C9 0.04(14) . . . . ?
C7 C8 C9 C10 0.7(2) . . . . ?
C3 C8 C9 C10 -178.34(13) . . . . ?
C7 C8 C9 C14 179.78(13) . . . . ?
C3 C8 C9 C14 0.75(15) . . . . ?
C14 C9 C10 C11 -0.1(2) . . . . ?
C8 C9 C10 C11 178.87(13) . . . . ?
C9 C10 C11 C12 1.0(2) . . . . ?
C10 C11 C12 C13 -0.5(2) . . . . ?
C11 C12 C13 C14 -0.8(2) . . . . ?
C12 C13 C14 C9 1.6(2) . . . . ?
C12 C13 C14 B2 -177.26(14) . . . . ?
C10 C9 C14 C13 -1.2(2) . . . . ?
C8 C9 C14 C13 179.65(12) . . . . ?
C10 C9 C14 B2 177.97(12) . . . . ?
C8 C9 C14 B2 -1.19(14) . . . . ?
C15 B2 C14 C13 7.8(2) . . . . ?
C3 B2 C14 C13 -179.86(14) . . . . ?
C15 B2 C14 C9 -171.19(12) . . . . ?
C3 B2 C14 C9 1.15(14) . . . . ?
C14 B2 C15 C16 40.49(19) . . . . ?
C3 B2 C15 C16 -130.04(14) . . . . ?
C14 B2 C15 C20 -145.91(13) . . . . ?
C3 B2 C15 C20 43.6(2) . . . . ?
C20 C15 C16 C17 -0.7(2) . . . . ?
B2 C15 C16 C17 173.38(12) . . . . ?
C15 C16 C17 C18 0.3(2) . . . . ?
C16 C17 C18 C19 -0.1(2) . . . . ?
C17 C18 C19 C20 0.4(2) . . . . ?
C18 C19 C20 C15 -0.7(2) . . . . ?
C18 C19 C20 B1 173.83(13) . . . . ?
C16 C15 C20 C19 0.85(18) . . . . ?
B2 C15 C20 C19 -172.62(12) . . . . ?
C16 C15 C20 B1 -173.38(12) . . . . ?
B2 C15 C20 B1 13.2(2) . . . . ?
C21 B1 C20 C19 -135.01(14) . . . . ?
C32 B1 C20 C19 38.93(19) . . . . ?
C21 B1 C20 C15 39.2(2) . . . . ?
C32 B1 C20 C15 -146.81(13) . . . . ?
C20 B1 C21 C22 -2.7(2) . . . . ?
C32 B1 C21 C22 -177.79(14) . . . . ?
C20 B1 C21 C26 174.04(13) . . . . ?
C32 B1 C21 C26 -1.01(14) . . . . ?
C26 C21 C22 C23 0.66(19) . . . . ?
B1 C21 C22 C23 177.17(13) . . . . ?
C21 C22 C23 C24 0.4(2) . . . . ?
C22 C23 C24 C25 -0.8(2) . . . . ?
C23 C24 C25 C26 0.2(2) . . . . ?
C24 C25 C26 C21 0.9(2) . . . . ?
C24 C25 C26 C27 -178.79(12) . . . . ?
C22 C21 C26 C25 -1.30(19) . . . . ?
B1 C21 C26 C25 -178.62(12) . . . . ?
C22 C21 C26 C27 178.41(11) . . . . ?
B1 C21 C26 C27 1.09(15) . . . . ?
C25 C26 C27 C28 -2.2(2) . . . . ?
C21 C26 C27 C28 178.11(13) . . . . ?
C25 C26 C27 C32 178.95(13) . . . . ?
C21 C26 C27 C32 -0.73(15) . . . . ?
C32 C27 C28 C29 0.3(2) . . . . ?
C26 C27 C28 C29 -178.45(13) . . . . ?
C27 C28 C29 C30 0.3(2) . . . . ?
C28 C29 C30 C31 -0.2(2) . . . . ?
C29 C30 C31 C32 -0.6(2) . . . . ?
C30 C31 C32 C27 1.1(2) . . . . ?
C30 C31 C32 B1 178.36(14) . . . . ?
C28 C27 C32 C31 -1.0(2) . . . . ?
C26 C27 C32 C31 177.94(12) . . . . ?
C28 C27 C32 B1 -178.89(12) . . . . ?
C26 C27 C32 B1 0.04(14) . . . . ?
C20 B1 C32 C31 8.0(2) . . . . ?
C21 B1 C32 C31 -176.88(14) . . . . ?
C20 B1 C32 C27 -174.55(13) . . . . ?
C21 B1 C32 C27 0.57(14) . . . . ?

_refine_diff_density_max         0.327
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.047



####################################################################### 
# 
# 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_cmpd_3b
_database_code_depnum_ccdc_archive 'CCDC 2174246'
loop_
_audit_author_name
_audit_author_address
'Johannes Krebs'
;Julius Maximilians Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2022-05-31 deposited with the CCDC.	2022-11-16 downloaded from the CCDC.
;

_audit_creation_date             2021-12-23
_cell_oxdiff_angle_alpha         89.9271(7)
_cell_oxdiff_angle_beta          90.0118(6)
_cell_oxdiff_angle_gamma         90.0308(6)
_cell_oxdiff_length_a            9.81492(6)
_cell_oxdiff_length_b            30.2930(3)
_cell_oxdiff_length_c            16.87069(15)
_cell_oxdiff_measurement_reflns_used 82255
_cell_oxdiff_volume              5016.04(7)
_chemical_oxdiff_formula         C30H20B2
_chemical_oxdiff_usercomment     HA267SF_dt
_diffrn_orient_matrix_UB_11      0.0286887000
_diffrn_orient_matrix_UB_12      -0.0270035000
_diffrn_orient_matrix_UB_13      0.0756171000
_diffrn_orient_matrix_UB_21      -0.1530941000
_diffrn_orient_matrix_UB_22      -0.0103855000
_diffrn_orient_matrix_UB_23      0.0077415000
_diffrn_orient_matrix_UB_31      0.0193906000
_diffrn_orient_matrix_UB_32      -0.0418237000
_diffrn_orient_matrix_UB_33      -0.0506036000
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_oxdiff_digest_frames     
;
01a6b865562c490a316c45536dc08de1a912804c5a5
;
_diffrn_oxdiff_digest_hkl        
;
013a17cd8500ea026eb4944db8fda29dae5dbe
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        Bis(Dibenzoborolyl)benzol
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H20 B2 [+solvent]'
_chemical_formula_sum            'C30 H20 B2 [+solvent]'
_chemical_formula_weight         402.08

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'

_oxdiff_exptl_absorpt_empirical_details 
;

Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.539
_oxdiff_exptl_absorpt_empirical_full_min 0.790
_platon_squeeze_void_probe_radius 1.20
_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                   9.81472(6)
_cell_length_b                   30.3107(2)
_cell_length_c                   16.86116(12)
_cell_angle_alpha                90
_cell_angle_beta                 90.0056(6)
_cell_angle_gamma                90
_cell_volume                     5016.04(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    82255
_cell_measurement_theta_min      2.9040
_cell_measurement_theta_max      74.7670
_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.065
_exptl_crystal_F_000             1680
_exptl_crystal_recrystallization_method 
'recrystallised from toluene/pentane by evaporation'
_exptl_crystal_size_max          0.148
_exptl_crystal_size_mid          0.043
_exptl_crystal_size_min          0.017
_exptl_absorpt_coefficient_mu    0.445
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.876
_reflns_odcompleteness_completeness 98.23
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     75.96
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;

CrysAlisPro 1.171.41.115a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_radiation_probe          x-ray
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support ?
_diffrn_measurement_details      
;

List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     12.00  37.00   0.50    0.57    --    2.00  66.00 106.44   50
  2  ω     12.00  37.00   0.50    0.57    --    2.00  66.00 -87.01   50
  3  ω     17.00  42.00   0.50    0.57    --    6.00  64.00-176.30   50
  4  ω     17.00  42.00   0.50    0.57    --    6.00  64.00 138.99   50
  5  ω     16.00  41.00   0.50    0.57    --    6.00  65.00  34.39   50
  6  ω     16.00  41.00   0.50    0.57    --    6.00  65.00  76.17   50
  7  ω     17.00  42.00   0.50    0.57    --    6.00  64.00 -23.69   50
  8  ω     -5.00  20.00   0.50    0.57    --  -10.00  77.00 106.31   50
  9  ω     21.00  46.00   0.50    0.57    --   10.00  61.00-141.34   50
 10  ω     21.00  46.00   0.50    0.57    --   10.00  62.00 -72.11   50
 11  ω     25.00  50.00   0.50    0.57    --   14.00  61.00 -46.66   50
 12  ω     25.00  50.00   0.50    0.57    --   14.00  61.00-115.72   50
 13  ω     30.00  55.00   0.50    0.57    --   18.00  60.00  48.60   50
 14  ω     30.00  55.00   0.50    0.57    --   18.00  60.00  72.58   50
 15  ω     30.00  55.00   0.50    0.57    --   18.00  59.00 -72.97   50
 16  ω     30.00  55.00   0.50    0.57    --   18.00  60.00 109.75   50
 17  ω     30.00  55.00   0.50    0.57    --   18.00  60.00   1.39   50
 18  ω     30.00  55.00   0.50    0.57    --   18.00  60.00-177.10   50
 19  ω    -41.00 -16.00   0.50    0.57    --  -22.00 111.00  93.86   50
 20  ω     34.00  59.00   0.50    0.57    --   22.00  58.00  27.15   50
 21  ω     34.00  59.00   0.50    0.57    --   22.00  59.00 132.55   50
 22  ω     34.00  59.00   0.50    0.57    --   22.00  58.00-150.10   50
 23  ω     34.00  59.00   0.50    0.57    --   22.00  59.00 -99.90   50
 24  ω     34.00  59.00   0.50    0.57    --   22.00  58.00  16.42   50
 25  ω     34.00  59.00   0.50    0.57    --   22.00  57.00 -33.23   50
 26  ω     34.00  59.00   0.50    0.57    --   22.00  59.00 -25.88   50
 27  ω     34.00  59.00   0.50    0.57    --   22.00  59.00 -59.89   50
 28  ω     34.00  59.00   0.50    0.57    --   22.00  58.00 164.48   50
 29  ω     34.00  59.00   0.50    0.57    --   22.00  59.00  93.33   50
 30  ω     34.00  59.00   0.50    0.57    --   22.00  57.00  56.84   50
 31  ω     34.00  59.00   0.50    0.57    --   22.00  58.00 -88.44   50
 32  ω    -65.00 -39.00   0.50    0.57    --  -26.00 -51.00 163.95   52
 33  ω     39.00  64.00   0.50    0.57    --   26.00  52.00-171.57   50
 34  ω    -69.00 -43.00   0.50    0.57    --  -30.00 -51.00-171.45   52
 35  ω    -69.00 -43.00   0.50    0.57    --  -30.00 -51.00 152.92   52
 36  ω    -71.00 -45.00   0.50    0.57    --  -30.00 -50.00 -53.88   52
 37  ω    -70.00 -44.00   0.50    0.57    --  -30.00 -51.00  43.36   52
 38  ω     43.00  68.00   0.50    0.57    --   30.00  52.00 -22.25   50
 39  ω     43.00  68.00   0.50    0.57    --   30.00  52.00 -48.02   50
 40  ω     47.00  72.00   0.50    0.57    --   34.00  52.00   5.51   50
 41  ω    -76.00 -51.00   0.50    0.57    --  -38.00 -52.00-138.15   50
 42  ω    -77.00 -51.00   0.50    0.57    --  -38.00 -52.00   9.77   52
 43  ω    -79.00 -53.00   0.50    0.57    --  -38.00 -52.00 142.29   52
 44  ω    -76.00 -51.00   0.50    0.57    --  -38.00 -52.00  84.34   50
 45  ω    -77.00 -51.00   0.50    0.57    --  -38.00 -52.00  62.50   52
 46  ω    -77.00 -51.00   0.50    0.57    --  -38.00 -51.00  25.00   52
 47  ω    -78.00 -52.00   0.50    0.57    --  -38.00 -51.00 125.04   52
 48  ω     51.00  76.00   0.50    0.57    --   38.00  52.00-103.85   50
 49  ω     51.00  76.00   0.50    0.57    --   38.00  52.00 -42.61   50
 50  ω     51.00  76.00   0.50    0.57    --   38.00  52.00  12.93   50
 51  ω     51.00  76.00   0.50    0.57    --   38.00  52.00 159.15   50
 52  ω    -82.00 -56.00   0.50    0.57    --  -42.00 -48.00  39.08   52
 53  ω    -83.00 -57.00   0.50    0.57    --  -42.00 -49.00-127.76   52
 54  ω     55.00  80.00   0.50    0.57    --   42.00  52.00  37.95   50
 55  ω    -86.00 -60.00   0.50    0.57    --  -46.00 -49.00  -6.38   52
 56  ω    -86.00 -60.00   0.50    0.57    --  -46.00 -52.00 -77.80   52
 57  ω    -84.00 -59.00   0.50    0.57    --  -46.00 -51.00 166.27   50
 58  ω     59.00  84.00   0.50    0.57    --   46.00  52.00 -44.13   50
 59  ω    -90.00 -64.00   0.50    0.57    --  -50.00 -49.00 133.74   52
 60  ω     64.00  89.00   0.50    0.57    --   50.00  51.00 -92.38   50
 61  ω    -95.00 -69.00   0.50    0.57    --  -54.00 -51.00-160.42   52
 62  ω    -94.00 -68.00   0.50    0.57    --  -54.00 -52.00  -5.45   52
 63  ω    -93.00 -67.00   0.50    0.57    --  -54.00 -51.00 103.83   52
 64  ω    -93.00 -67.00   0.50    0.57    --  -54.00 -52.00-126.17   52
 65  ω    -93.00 -67.00   0.50    0.57    --  -54.00 -52.00 -63.57   52
 66  ω    -94.00 -68.00   0.50    0.57    --  -54.00 -52.00 120.77   52
 67  ω    -93.00 -67.00   0.50    0.57    --  -54.00 -51.00  22.43   52
 68  ω    -96.00 -70.00   0.50    0.57    --  -54.00 -52.00 134.06   52
 69  ω    -95.00 -69.00   0.50    0.57    --  -54.00 -51.00 -37.06   52
 70  ω    -98.00 -72.00   0.50    0.57    --  -58.00 -52.00  44.98   52
 71  ω   -100.00 -74.00   0.50    0.57    --  -58.00 -48.00  83.71   52
 72  ω    -96.00 -71.00   0.50    0.57    --  -58.00 -52.00 -19.32   50
 73  ω    -99.00 -73.00   0.50    0.57    --  -58.00 -48.00  76.91   52
 74  ω    -98.00 -72.00   0.50    0.57    --  -58.00 -50.00  68.65   52
 75  ω    -97.00 -71.00   0.50    0.57    --  -58.00 -51.00 -74.85   52
 76  ω    -98.00 -72.00   0.50    0.57    --  -58.00 -50.00 178.75   52
 77  ω    -98.00 -72.00   0.50    0.57    --  -58.00 -50.00 158.99   52
 78  ω    -99.00 -73.00   0.50    0.57    --  -58.00 -48.00-170.89   52
 79  ω     16.00  66.00   0.50    0.57    --   58.61 -95.00 150.00  100
 80  ω   -101.00 -75.00   0.50    0.57    --  -62.00 -51.00  95.28   52
 81  ω   -102.00 -76.00   0.50    0.57    --  -62.00 -51.00 -96.08   52
 82  ω   -101.00 -75.00   0.50    0.57    --  -62.00 -52.00  61.59   52
 83  ω   -101.00 -75.00   0.50    0.57    --  -62.00 -51.00 -43.47   52
 84  ω   -101.00 -75.00   0.50    0.57    --  -62.00 -51.00-107.78   52
 85  ω   -102.00 -76.00   0.50    0.57    --  -62.00 -52.00-134.93   52
 86  ω   -105.00 -79.00   0.50    0.57    --  -66.00 -52.00 -44.49   52
 87  ω   -106.00 -80.00   0.50    0.57    --  -66.00 -50.00 -82.49   52
 88  ω   -104.00 -79.00   0.50    0.57    --  -66.00 -52.00  16.48   50
 89  ω    -53.00 -25.00   0.50    0.57    --  -69.72 126.00-120.00   56
 90  ω    -60.00 -23.00   0.50    0.57    --  -69.72 126.00 120.00   74
 91  ω   -110.00 -84.00   0.50    0.57    --  -70.00 -55.00 172.00   52
 92  ω   -110.00 -85.00   0.50    0.57    --  -70.00 -59.00  65.34   50
 93  ω   -109.00 -83.00   0.50    0.57    --  -70.00 -56.00 126.47   52
 94  ω   -111.00 -85.00   0.50    0.57    --  -70.00 -58.00-140.90   52
 95  ω   -110.00 -84.00   0.50    0.57    --  -70.00 -57.00-170.38   52
 96  ω   -109.00 -84.00   0.50    0.57    --  -70.00 -57.00-106.73   50
 97  ω   -110.00 -84.00   0.50    0.57    --  -70.00 -55.00 -19.36   52
 98  ω   -109.00 -84.00   0.50    0.57    --  -70.00 -57.00 -53.26   50
 99  ω   -110.00 -84.00   0.50    0.57    --  -70.00 -57.00  -0.68   52
100  ω   -109.00 -83.00   0.50    0.57    --  -70.00 -56.00   8.51   52
101  ω   -109.00 -83.00   0.50    0.57    --  -70.00 -56.00-101.52   52
102  ω     36.00  67.00   0.50    0.57    --   71.30 -95.00 -30.00   62
103  ω   -113.00 -86.00   0.50    2.30    --  -74.00 -60.00-116.32   54
104  ω   -113.00 -87.00   0.50    2.30    --  -74.00 -54.00 164.58   52
105  ω   -113.00 -87.00   0.50    2.30    --  -74.00 -60.00  47.44   52
106  ω   -112.00 -86.00   0.50    2.30    --  -74.00 -60.00 114.78   52
107  ω   -113.00 -87.00   0.50    2.30    --  -74.00 -59.00-130.18   52
108  ω   -112.00 -86.00   0.50    2.30    --  -74.00 -55.00 135.09   52
109  ω   -113.00 -87.00   0.50    2.30    --  -74.00 -60.00 -25.65   52
110  ω    -97.00 -28.00   0.50    2.30    --  -76.37 112.00   0.00  138
111  ω    -97.00 -31.00   0.50    2.30    --  -76.37 112.00-120.00  132
112  ω    -96.00 -33.00   0.50    2.30    --  -76.37 112.00  60.00  126
113  ω   -116.00 -90.00   0.50    2.30    --  -78.00 -57.00 175.08   52
114  ω   -122.00 -89.00   0.50    2.30    --  -78.00 -61.00  85.50   66
115  ω   -116.00 -90.00   0.50    2.30    --  -78.00 -61.00-152.61   52
116  ω   -116.00 -90.00   0.50    2.30    --  -78.00 -61.00  58.28   52
117  ω   -115.00 -90.00   0.50    2.30    --  -79.50 -62.00  29.73   50
118  ω   -116.00 -90.00   0.50    2.30    --  -79.50 -62.00-138.81   52
119  ω   -102.00 -39.00   0.50    2.30    --  -79.50 131.00 153.62  126
120  ω   -117.00 -91.00   0.50    2.30    --  -79.50 -58.00 138.44   52
121  ω   -117.00 -90.00   0.50    2.30    --  -79.50 -62.00 107.82   54
122  ω    -58.00 -32.00   0.50    2.30    --  -79.50 129.00 -35.59   52
123  ω   -116.00 -90.00   0.50    2.30    --  -79.50 -62.00   6.21   52
124  ω   -118.00 -91.00   0.50    2.30    --  -79.50 -62.00  69.92   54
125  ω   -116.00 -90.00   0.50    2.30    --  -79.50 -62.00 -31.79   52
126  ω   -124.00 -91.00   0.50    2.30    --  -79.50 -56.00-173.97   66
127  ω   -117.00 -91.00   0.50    2.30    --  -79.50 -59.00 123.97   52
128  ω   -128.00-100.00   0.50    2.30    --  -79.50-120.00  -8.85   56
129  ω   -127.00 -99.00   0.50    2.30    --  -79.50-129.00 -38.32   56
130  ω    -56.00 -31.00   0.50    2.30    --  -79.50 127.00 -10.12   50
131  ω    -65.00 -33.00   0.50    2.30    --  -79.50 138.00-160.09   64
132  ω   -127.00-100.00   0.50    2.30    --  -79.50-120.00-178.00   54
133  ω   -124.00 -99.00   0.50    2.30    --  -79.50-119.00  20.27   50
134  ω   -116.00 -91.00   0.50    2.30    --  -79.50 -61.00 -78.01   50
135  ω   -119.00 -93.00   0.50    2.30    --  -79.50 -60.00-101.17   52
136  ω   -118.00 -92.00   0.50    2.30    --  -79.50 -63.00 165.23   52
137  ω   -119.00 -93.00   0.50    2.30    --  -79.50 -62.00-124.96   52
138  ω   -117.00 -91.00   0.50    2.30    --  -79.50 -62.00  17.54   52
139  ω   -125.00 -91.00   0.50    2.30    --  -79.50 -61.00 -62.21   68
140  ω   -117.00 -91.00   0.50    2.30    --  -79.50 -60.00 151.23   52
141  ω   -122.00 -96.00   0.50    2.30    --  -79.50 -63.00-177.26   52
142  ω   -121.00 -94.00   0.50    2.30    --  -79.50 -64.00 -76.34   54
143  ω   -120.00 -90.00   0.50    2.30    --  -79.50 -62.00 100.83   60
144  ω   -124.00 -91.00   0.50    2.30    --  -79.50 -61.00  -4.18   66
145  ω   -118.00 -92.00   0.50    2.30    --  -79.50 -57.00 107.68   52
146  ω   -119.00 -93.00   0.50    2.30    --  -79.50 -63.00-144.56   52
147  ω   -118.00 -92.00   0.50    2.30    --  -79.50 -55.00 162.62   52
148  ω   -117.00 -91.00   0.50    2.30    --  -79.50 -59.00 -12.01   52
149  ω   -120.00 -92.00   0.50    2.30    --  -79.50 -63.00 -46.13   56
150  ω   -117.00 -91.00   0.50    2.30    --  -79.50 -59.00  39.34   52
151  ω   -116.00 -90.00   0.50    2.30    --  -79.50 -62.00  76.20   52
152  ω   -117.00 -91.00   0.50    2.30    --  -79.50 -59.00 130.65   52
153  ω   -118.00 -92.00   0.50    2.30    --  -79.50 -62.00 -65.51   52
154  ω    -64.00 -35.00   0.50    2.30    --  -79.50 130.00 -52.15   58
155  ω   -123.00 -97.00   0.50    2.30    --  -79.50-124.00  80.90   52
156  ω   -122.00 -92.00   0.50    2.30    --  -79.50 -61.00-117.95   60
157  ω   -120.00 -91.00   0.50    2.30    --  -79.50-138.00 -89.13   58
158  ω   -120.00 -94.00   0.50    2.30    --  -79.50 -59.00-159.45   52
159  ω   -118.00 -92.00   0.50    2.30    --  -79.50 -61.00 -92.48   52
160  ω     94.00 119.00   0.50    2.30    --   82.00  57.00 119.70   50
161  ω     64.00 133.00   0.50    2.30    --   82.31  15.00  30.00  138
162  ω     35.00  97.00   0.50    2.30    --   82.31-112.00  60.00  124
163  ω    103.00 132.00   0.50    2.30    --   82.31  15.00-180.00   58
164  ω     60.00  92.00   0.50    2.30    --   82.31  15.00-180.00   64
165  ω     55.00 133.00   0.50    2.30    --   82.31  15.00-120.00  156
166  ω     40.00  65.00   0.50    2.30    --   82.31 -95.00  30.00   50
167  ω     72.00  97.00   0.50    2.30    --   82.31-112.00 120.00   50
168  ω     34.00  59.00   0.50    2.30    --   82.31-112.00 120.00   50
169  ω     43.00  80.00   0.50    2.30    --   82.31 -95.00  90.00   74
170  ω     34.00  69.00   0.50    2.30    --   82.31-112.00 150.00   70
171  ω     54.00  82.00   0.50    2.30    --   85.25-114.00 -53.89   56
172  ω     37.00  96.00   0.50    2.30    --   85.25-118.00 -64.88  118
173  ω    101.00 129.00   0.50    2.30    --   85.25  56.00  20.10   56
174  ω     37.00  62.00   0.50    2.30    --   85.25-127.00-124.93   50
175  ω     37.00  97.00   0.50    2.30    --   85.25-114.00 130.61  120
176  ω     69.00  97.00   0.50    2.30    --   85.25-118.00  29.95   56
177  ω     39.00  65.00   0.50    2.30    --   85.25-117.00  19.61   52
178  ω     45.00  97.00   0.50    2.30    --   85.25-111.00   6.34  104
179  ω     49.00  94.00   0.50    2.30    --   85.25-102.00 166.32   90
180  ω     40.00  95.00   0.50    2.30    --   85.25-104.00-124.85  110
181  ω     55.00  96.00   0.50    2.30    --   85.25-112.00 -18.20   82
182  ω     39.00  93.00   0.50    2.30    --   85.25-114.00-167.63  108
183  ω     39.00  84.00   0.50    2.30    --   85.25-125.00-120.62   90
184  ω     98.00 125.00   0.50    2.30    --   85.25  55.00  -2.70   54
185  ω     42.00  93.00   0.50    2.30    --   85.25-101.00  78.50  102
186  ω     45.00  72.00   0.50    2.30    --   85.25 -75.00  -1.96   54
187  ω     42.00  77.00   0.50    2.30    --   85.25-109.00-160.01   70
188  ω     51.00  78.00   0.50    2.30    --   85.25 -78.00-138.46   54
189  ω     39.00 106.00   0.50    2.30    --   85.25-136.00 -11.95  134
190  ω     38.00  79.00   0.50    2.30    --   85.25-133.00  -8.17   82
191  ω     71.00 101.00   0.50    2.30    --   85.25-124.00 -52.16   60
192  ω     37.00  64.00   0.50    2.30    --   85.25-124.00 -52.16   54
193  ω     99.00 132.00   0.50    2.30    --   85.25  46.00 -80.61   66
194  ω     99.00 135.00   0.50    2.30    --   85.25  48.00-100.68   72
195  ω     39.00  94.00   0.50    2.30    --   85.25-110.00  -5.89  110
196  ω     91.00 126.00   0.50    2.30    --   85.25 137.00 109.75   70
197  ω     41.00  67.00   0.50    2.30    --   85.25-134.00-147.37   52
198  ω     45.00  94.00   0.50    2.30    --   85.25-100.00-161.33   98
199  ω     98.00 135.00   0.50    2.30    --   85.25  44.00 -44.93   74
200  ω     99.00 131.00   0.50    2.30    --   85.25 140.00 -16.33   64
201  ω     75.00 131.00   0.50    2.30    --   85.25  22.00 -94.37  112
202  ω     97.00 128.00   0.50    2.30    --   85.25  62.00  36.49   62
203  ω     45.00  94.00   0.50    2.30    --   85.25-100.00 146.78   98
204  ω     97.00 136.00   0.50    2.30    --   85.25  40.00  85.74   78
205  ω     37.00  73.00   0.50    2.30    --   85.25-128.00-178.99   72
206  ω     74.00 100.00   0.50    2.30    --   85.25-126.00  92.40   52
207  ω     37.00  70.00   0.50    2.30    --   85.25-126.00  92.40   66
208  ω    100.00 132.00   0.50    2.30    --   85.25  50.00 127.38   64
209  ω     82.00 107.00   0.50    2.30    --   85.25-137.00  21.90   50
210  ω     39.00  65.00   0.50    2.30    --   85.25-137.00  21.90   52
211  ω     99.00 134.00   0.50    2.30    --   85.25 128.00-173.04   70
212  ω    106.00 132.00   0.50    2.30    --   85.25  15.00  83.80   52
213  ω     74.00 100.00   0.50    2.30    --   85.25  15.00  83.80   52
;
_diffrn_reflns_number            255080
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.621
_diffrn_reflns_theta_max         75.317
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             20250
_reflns_number_gt                18520
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.924
_reflns_Friedel_fraction_max     0.956
_reflns_Friedel_fraction_full    0.990

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXS (G. Sheldrick)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXS (G. Sheldrick)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          
;Refined as a 2-component twin (-1 0 0 0 -1 0 0 0 1; BASF 0.48).
 The cell has two solvent accessible voids. Squeeze was used to mask the 
 diffuse solvent molecules. As seen below, in sum there were 258 electrons found
 matching the electron count of four toluene moieties. Toluene was used as 
 solvent during crystalization.,Twin,SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1151P)²+1.2320P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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 
;
 Flack x determined using 8009 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.10(11)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         20250
_refine_ls_number_parameters     1154
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0575
_refine_ls_wR_factor_ref         0.1629
_refine_ls_wR_factor_gt          0.1560
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_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
B1_1 B 0.0939(6) 0.37004(19) 0.1749(4) 0.0262(12) Uani 1 1 d . . . . .
C1_1 C -0.0199(5) 0.33485(16) 0.1598(3) 0.0247(10) Uani 1 1 d . . . . .
B2_1 B 0.0303(6) 0.3427(2) 0.0063(4) 0.0292(13) Uani 1 1 d . . . . .
C2_1 C -0.0455(5) 0.32234(18) 0.0797(3) 0.0274(11) Uani 1 1 d . . . . .
C3_1 C 0.1687(6) 0.39363(18) 0.2441(4) 0.0308(13) Uani 1 1 d . . . . .
C4_1 C 0.1606(7) 0.3892(2) 0.3266(5) 0.0341(16) Uani 1 1 d . . . . .
H4_1 H 0.094706 0.370033 0.349267 0.041 Uiso 1 1 calc R U . . .
C5_1 C 0.2506(7) 0.4132(2) 0.3764(4) 0.0356(14) Uani 1 1 d . . . . .
H5_1 H 0.241627 0.411595 0.432450 0.043 Uiso 1 1 calc R U . . .
C6_1 C 0.3508(7) 0.4388(2) 0.3427(5) 0.0394(18) Uani 1 1 d . . . . .
H6_1 H 0.415245 0.453026 0.376065 0.047 Uiso 1 1 calc R U . . .
C7_1 C 0.3602(6) 0.4445(2) 0.2592(4) 0.0340(14) Uani 1 1 d . . . . .
H7_1 H 0.427617 0.463448 0.237501 0.041 Uiso 1 1 calc R U . . .
C8_1 C 0.2716(7) 0.4225(2) 0.2099(4) 0.0309(15) Uani 1 1 d . . . . .
C9_1 C 0.2636(5) 0.42128(18) 0.1247(4) 0.0346(13) Uani 1 1 d . . . . .
C10_1 C 0.3323(7) 0.4445(2) 0.0657(5) 0.0373(16) Uani 1 1 d . . . . .
H10_1 H 0.399186 0.465821 0.079732 0.045 Uiso 1 1 calc R U . . .
C11_1 C 0.3030(6) 0.4366(2) -0.0133(4) 0.0378(13) Uani 1 1 d . . . . .
H11_1 H 0.348451 0.453354 -0.052868 0.045 Uiso 1 1 calc R U . . .
C12_1 C 0.2098(6) 0.4051(2) -0.0363(4) 0.0377(13) Uani 1 1 d . . . . .
H12_1 H 0.194770 0.400100 -0.091227 0.045 Uiso 1 1 calc R U . . .
C13_1 C 0.1362(6) 0.38019(18) 0.0199(3) 0.0319(12) Uani 1 1 d . . . . .
C14_1 C 0.1641(6) 0.3904(2) 0.1003(4) 0.0289(13) Uani 1 1 d . . . . .
C15_1 C 0.0028(5) 0.3262(2) -0.0796(4) 0.0305(12) Uani 1 1 d . . . . .
C16_1 C -0.1271(6) 0.3329(2) -0.1166(4) 0.0353(14) Uani 1 1 d . . . . .
H16_1 H -0.197484 0.346312 -0.086366 0.042 Uiso 1 1 calc R U . . .
C17_1 C -0.1553(7) 0.3210(3) -0.1930(4) 0.0411(16) Uani 1 1 d . . . . .
H17_1 H -0.244066 0.324909 -0.214240 0.049 Uiso 1 1 calc R U . . .
C18_1 C -0.0525(6) 0.3030(2) -0.2390(4) 0.0398(14) Uani 1 1 d . . . . .
H18_1 H -0.070490 0.295444 -0.292616 0.048 Uiso 1 1 calc R U . . .
C19_1 C 0.0774(7) 0.2959(3) -0.2075(3) 0.0362(16) Uani 1 1 d . . . . .
H19_1 H 0.146926 0.283140 -0.239304 0.043 Uiso 1 1 calc R U . . .
C20_1 C 0.1045(5) 0.30782(18) -0.1285(3) 0.0295(11) Uani 1 1 d . . . . .
C21_1 C 0.2440(5) 0.30058(18) -0.0960(3) 0.0301(11) Uani 1 1 d . . . . .
C22_1 C 0.2646(6) 0.27677(19) -0.0272(3) 0.0314(12) Uani 1 1 d . . . . .
H22_1 H 0.187873 0.265220 0.000185 0.038 Uiso 1 1 calc R U . . .
C23_1 C 0.3945(6) 0.2692(2) 0.0032(3) 0.0334(12) Uani 1 1 d . . . . .
H23_1 H 0.406618 0.251857 0.049629 0.040 Uiso 1 1 calc R U . . .
C24_1 C 0.5061(6) 0.2875(2) -0.0355(4) 0.0411(15) Uani 1 1 d . . . . .
H24_1 H 0.594989 0.284680 -0.013782 0.049 Uiso 1 1 calc R U . . .
C25_1 C 0.4860(6) 0.3098(2) -0.1060(4) 0.0384(14) Uani 1 1 d . . . . .
H25_1 H 0.562528 0.320935 -0.134149 0.046 Uiso 1 1 calc R U . . .
C26_1 C 0.3562(6) 0.3162(2) -0.1365(4) 0.0353(13) Uani 1 1 d . . . . .
H26_1 H 0.344598 0.331349 -0.185371 0.042 Uiso 1 1 calc R U . . .
C27_1 C -0.1452(4) 0.28899(17) 0.0672(3) 0.0225(9) Uani 1 1 d . . . . .
H27_1 H -0.160734 0.278426 0.014936 0.027 Uiso 1 1 calc R U . . .
C28_1 C -0.2199(6) 0.27160(19) 0.1291(4) 0.0308(12) Uani 1 1 d . . . . .
H28_1 H -0.289218 0.250637 0.117910 0.037 Uiso 1 1 calc R U . . .
C29_1 C -0.1966(7) 0.2840(2) 0.2081(4) 0.0288(14) Uani 1 1 d . . . . .
H29_1 H -0.246615 0.271392 0.250726 0.035 Uiso 1 1 calc R U . . .
C30_1 C -0.0943(5) 0.31621(19) 0.2209(4) 0.0246(11) Uani 1 1 d . . . . .
H30_1 H -0.075972 0.325405 0.273740 0.029 Uiso 1 1 calc R U . . .
B1_2 B 0.5946(7) 0.3688(2) 0.2343(4) 0.0309(13) Uani 1 1 d . . . . .
C1_2 C 0.4823(5) 0.33392(17) 0.2495(3) 0.0256(11) Uani 1 1 d . . . . .
B2_2 B 0.5451(5) 0.3390(2) 0.4016(4) 0.0266(12) Uani 1 1 d . . . . .
C2_2 C 0.4626(5) 0.31933(17) 0.3280(3) 0.0245(11) Uani 1 1 d . . . . .
C3_2 C 0.6618(6) 0.39405(18) 0.1614(4) 0.0294(11) Uani 1 1 d . . . . .
C4_2 C 0.6457(7) 0.3932(2) 0.0805(4) 0.0353(15) Uani 1 1 d . . . . .
H4_2 H 0.578014 0.374446 0.058350 0.042 Uiso 1 1 calc R U . . .
C5_2 C 0.7244(7) 0.4186(2) 0.0303(4) 0.0422(14) Uani 1 1 d . . . . .
H5_2 H 0.709708 0.418319 -0.025390 0.051 Uiso 1 1 calc R U . . .
C6_2 C 0.8311(9) 0.4458(2) 0.0657(5) 0.047(2) Uani 1 1 d . . . . .
H6_2 H 0.886720 0.463653 0.032548 0.056 Uiso 1 1 calc R U . . .
C7_2 C 0.8516(6) 0.4460(2) 0.1439(4) 0.0376(14) Uani 1 1 d . . . . .
H7_2 H 0.924237 0.462819 0.165628 0.045 Uiso 1 1 calc R U . . .
C8_2 C 0.7660(7) 0.4213(2) 0.1950(4) 0.0275(14) Uani 1 1 d . . . . .
C9_2 C 0.7704(6) 0.4182(2) 0.2809(4) 0.0290(12) Uani 1 1 d . . . . .
C10_2 C 0.8493(7) 0.4402(2) 0.3383(5) 0.0342(16) Uani 1 1 d . . . . .
H10_2 H 0.916145 0.461251 0.323251 0.041 Uiso 1 1 calc R U . . .
C11_2 C 0.8273(6) 0.43039(18) 0.4165(4) 0.0335(13) Uani 1 1 d . . . . .
H11_2 H 0.879632 0.445289 0.455597 0.040 Uiso 1 1 calc R U . . .
C12_2 C 0.7303(5) 0.39916(18) 0.4412(4) 0.0298(12) Uani 1 1 d . . . . .
H12_2 H 0.717632 0.393390 0.496084 0.036 Uiso 1 1 calc R U . . .
C13_2 C 0.6524(5) 0.37654(17) 0.3846(4) 0.0255(10) Uani 1 1 d . . . . .
C14_2 C 0.6734(6) 0.3867(2) 0.3075(4) 0.0273(14) Uani 1 1 d . . . . .
C15_2 C 0.5167(6) 0.32274(19) 0.4889(3) 0.0267(11) Uani 1 1 d . . . . .
C16_2 C 0.3876(6) 0.3280(2) 0.5232(4) 0.0342(14) Uani 1 1 d . . . . .
H16_2 H 0.314550 0.338129 0.491140 0.041 Uiso 1 1 calc R U . . .
C17_2 C 0.3636(5) 0.31889(19) 0.6013(4) 0.0313(11) Uani 1 1 d . . . . .
H17_2 H 0.276360 0.324763 0.623342 0.038 Uiso 1 1 calc R U . . .
C18_2 C 0.4656(6) 0.30113(19) 0.6488(3) 0.0307(11) Uani 1 1 d . . . . .
H18_2 H 0.448849 0.293927 0.702736 0.037 Uiso 1 1 calc R U . . .
C19_2 C 0.5929(5) 0.29425(18) 0.6147(3) 0.0301(11) Uani 1 1 d . . . . .
H19_2 H 0.663236 0.281594 0.646001 0.036 Uiso 1 1 calc R U . . .
C20_2 C 0.6203(5) 0.30520(16) 0.5370(3) 0.0250(10) Uani 1 1 d . . . . .
C21_2 C 0.7576(4) 0.29718(16) 0.5043(3) 0.0229(10) Uani 1 1 d . . . . .
C22_2 C 0.7782(6) 0.27321(19) 0.4336(3) 0.0303(12) Uani 1 1 d . . . . .
H22_2 H 0.702455 0.261978 0.404888 0.036 Uiso 1 1 calc R U . . .
C23_2 C 0.9092(5) 0.26616(19) 0.4062(4) 0.0346(12) Uani 1 1 d . . . . .
H23_2 H 0.922513 0.249584 0.359008 0.041 Uiso 1 1 calc R U . . .
C24_2 C 1.0187(6) 0.2823(2) 0.4451(4) 0.0396(14) Uani 1 1 d . . . . .
H24_2 H 1.107708 0.276679 0.425414 0.048 Uiso 1 1 calc R U . . .
C25_2 C 1.0020(6) 0.3070(2) 0.5131(4) 0.0401(15) Uani 1 1 d . . . . .
H25_2 H 1.079463 0.319185 0.538713 0.048 Uiso 1 1 calc R U . . .
C26_2 C 0.8736(6) 0.3141(2) 0.5444(4) 0.0321(13) Uani 1 1 d . . . . .
H26_2 H 0.863191 0.330140 0.592385 0.039 Uiso 1 1 calc R U . . .
C27_2 C 0.3644(5) 0.28661(17) 0.3414(3) 0.0268(11) Uani 1 1 d . . . . .
H27_2 H 0.351553 0.275764 0.393741 0.032 Uiso 1 1 calc R U . . .
C28_2 C 0.2854(5) 0.26960(19) 0.2803(4) 0.0291(11) Uani 1 1 d . . . . .
H28_2 H 0.218585 0.247764 0.291333 0.035 Uiso 1 1 calc R U . . .
C29_2 C 0.3032(7) 0.2841(2) 0.2047(4) 0.0303(15) Uani 1 1 d . . . . .
H29_2 H 0.248991 0.272336 0.163039 0.036 Uiso 1 1 calc R U . . .
C30_2 C 0.4017(6) 0.31631(19) 0.1882(4) 0.0274(12) Uani 1 1 d . . . . .
H30_2 H 0.414044 0.326324 0.135273 0.033 Uiso 1 1 calc R U . . .
B1_3 B 0.3520(6) 0.6029(2) 0.3263(4) 0.0273(12) Uani 1 1 d . . . . .
C1_3 C 0.2376(5) 0.63746(18) 0.3404(3) 0.0275(11) Uani 1 1 d . . . . .
B2_3 B 0.2913(6) 0.62909(19) 0.4923(4) 0.0253(11) Uani 1 1 d . . . . .
C2_3 C 0.2131(5) 0.65036(16) 0.4204(3) 0.0213(10) Uani 1 1 d . . . . .
C3_3 C 0.4246(5) 0.57960(18) 0.2521(4) 0.0271(12) Uani 1 1 d . . . . .
C4_3 C 0.4104(7) 0.5825(2) 0.1732(4) 0.0298(14) Uani 1 1 d . . . . .
H4_3 H 0.340587 0.600381 0.150934 0.036 Uiso 1 1 calc R U . . .
C5_3 C 0.5019(7) 0.5584(2) 0.1227(4) 0.0373(15) Uani 1 1 d . . . . .
H5_3 H 0.495692 0.561265 0.066737 0.045 Uiso 1 1 calc R U . . .
C6_3 C 0.5970(7) 0.5316(2) 0.1552(4) 0.0343(15) Uani 1 1 d . . . . .
H6_3 H 0.653855 0.514618 0.121298 0.041 Uiso 1 1 calc R U . . .
C7_3 C 0.6136(6) 0.52821(19) 0.2368(4) 0.0349(14) Uani 1 1 d . . . . .
H7_3 H 0.683468 0.510378 0.259002 0.042 Uiso 1 1 calc R U . . .
C8_3 C 0.5265(6) 0.5513(2) 0.2840(4) 0.0300(14) Uani 1 1 d . . . . .
C9_3 C 0.5221(5) 0.55174(19) 0.3756(3) 0.0285(11) Uani 1 1 d . . . . .
C10_3 C 0.5922(6) 0.5281(2) 0.4309(4) 0.0326(15) Uani 1 1 d . . . . .
H10_3 H 0.657376 0.506766 0.414907 0.039 Uiso 1 1 calc R U . . .
C11_3 C 0.5675(6) 0.53557(19) 0.5112(4) 0.0345(12) Uani 1 1 d . . . . .
H11_3 H 0.616545 0.519398 0.550131 0.041 Uiso 1 1 calc R U . . .
C12_3 C 0.4696(6) 0.56719(18) 0.5348(4) 0.0332(12) Uani 1 1 d . . . . .
H12_3 H 0.451189 0.571608 0.589516 0.040 Uiso 1 1 calc R U . . .
C13_3 C 0.3994(5) 0.59207(17) 0.4776(3) 0.0279(10) Uani 1 1 d . . . . .
C14_3 C 0.4245(6) 0.5827(2) 0.3983(4) 0.0280(12) Uani 1 1 d . . . . .
C15_3 C 0.2608(5) 0.64514(19) 0.5812(3) 0.0275(11) Uani 1 1 d . . . . .
C16_3 C 0.1320(5) 0.6393(2) 0.6166(4) 0.0315(12) Uani 1 1 d . . . . .
H16_3 H 0.059397 0.627772 0.585578 0.038 Uiso 1 1 calc R U . . .
C17_3 C 0.1085(6) 0.6497(3) 0.6949(3) 0.0332(14) Uani 1 1 d . . . . .
H17_3 H 0.022090 0.643744 0.717907 0.040 Uiso 1 1 calc R U . . .
C18_3 C 0.2099(6) 0.6688(2) 0.7400(3) 0.0338(12) Uani 1 1 d . . . . .
H18_3 H 0.192469 0.677034 0.793382 0.041 Uiso 1 1 calc R U . . .
C19_3 C 0.3360(6) 0.6758(2) 0.7074(3) 0.0315(14) Uani 1 1 d . . . . .
H19_3 H 0.405560 0.688931 0.738616 0.038 Uiso 1 1 calc R U . . .
C20_3 C 0.3641(5) 0.66392(16) 0.6288(3) 0.0265(10) Uani 1 1 d . . . . .
C21_3 C 0.5029(5) 0.67184(18) 0.5959(3) 0.0265(10) Uani 1 1 d . . . . .
C22_3 C 0.5223(5) 0.69557(17) 0.5257(3) 0.0281(11) Uani 1 1 d . . . . .
H22_3 H 0.446056 0.707109 0.497884 0.034 Uiso 1 1 calc R U . . .
C23_3 C 0.6524(6) 0.7022(2) 0.4968(3) 0.0342(12) Uani 1 1 d . . . . .
H23_3 H 0.665228 0.718068 0.448735 0.041 Uiso 1 1 calc R U . . .
C24_3 C 0.7659(6) 0.6857(2) 0.5382(4) 0.0440(16) Uani 1 1 d . . . . .
H24_3 H 0.855554 0.691796 0.519978 0.053 Uiso 1 1 calc R U . . .
C25_3 C 0.7469(6) 0.6612(2) 0.6034(4) 0.0405(16) Uani 1 1 d . . . . .
H25_3 H 0.823074 0.647977 0.628747 0.049 Uiso 1 1 calc R U . . .
C26_3 C 0.6155(6) 0.6549(2) 0.6349(4) 0.0309(13) Uani 1 1 d . . . . .
H26_3 H 0.604119 0.638922 0.682969 0.037 Uiso 1 1 calc R U . . .
C27_3 C 0.1142(6) 0.68290(18) 0.4338(3) 0.0313(11) Uani 1 1 d . . . . .
H27_3 H 0.099226 0.692891 0.486515 0.038 Uiso 1 1 calc R U . . .
C28_3 C 0.0369(5) 0.70116(19) 0.3725(3) 0.0272(11) Uani 1 1 d . . . . .
H28_3 H -0.030465 0.722870 0.383056 0.033 Uiso 1 1 calc R U . . .
C29_3 C 0.0612(6) 0.6867(2) 0.2955(4) 0.0298(15) Uani 1 1 d . . . . .
H29_3 H 0.006681 0.697684 0.253351 0.036 Uiso 1 1 calc R U . . .
C30_3 C 0.1631(6) 0.6569(2) 0.2795(4) 0.0306(13) Uani 1 1 d . . . . .
H30_3 H 0.182810 0.649408 0.226036 0.037 Uiso 1 1 calc R U . . .
B1_4 B 0.8512(6) 0.6031(2) 0.2651(4) 0.0245(11) Uani 1 1 d . . . . .
C1_4 C 0.7387(5) 0.63848(18) 0.2519(3) 0.0258(11) Uani 1 1 d . . . . .
B2_4 B 0.7990(6) 0.63306(18) 0.0978(4) 0.0268(12) Uani 1 1 d . . . . .
C2_4 C 0.7178(5) 0.65343(18) 0.1705(4) 0.0279(12) Uani 1 1 d . . . . .
C3_4 C 0.9184(6) 0.57908(18) 0.3358(4) 0.0290(11) Uani 1 1 d . . . . .
C4_4 C 0.9027(7) 0.5803(2) 0.4182(4) 0.0318(14) Uani 1 1 d . . . . .
H4_4 H 0.835654 0.598739 0.441716 0.038 Uiso 1 1 calc R U . . .
C5_4 C 0.9868(7) 0.5540(2) 0.4656(4) 0.0411(14) Uani 1 1 d . . . . .
H5_4 H 0.972941 0.553958 0.521410 0.049 Uiso 1 1 calc R U . . .
C6_4 C 1.0873(8) 0.5286(2) 0.4350(4) 0.0369(16) Uani 1 1 d . . . . .
H6_4 H 1.145687 0.512456 0.469329 0.044 Uiso 1 1 calc R U . . .
C7_4 C 1.1055(6) 0.52592(19) 0.3519(4) 0.0343(13) Uani 1 1 d . . . . .
H7_4 H 1.173523 0.507489 0.329369 0.041 Uiso 1 1 calc R U . . .
C8_4 C 1.0192(7) 0.5515(2) 0.3038(4) 0.0313(15) Uani 1 1 d . . . . .
C9_4 C 1.0272(6) 0.5539(2) 0.2170(4) 0.0270(12) Uani 1 1 d . . . . .
C10_4 C 1.1045(6) 0.5312(2) 0.1611(4) 0.0276(13) Uani 1 1 d . . . . .
H10_4 H 1.171440 0.510170 0.176211 0.033 Uiso 1 1 calc R U . . .
C11_4 C 1.0772(6) 0.5414(2) 0.0784(4) 0.0360(14) Uani 1 1 d . . . . .
H11_4 H 1.126517 0.526101 0.038532 0.043 Uiso 1 1 calc R U . . .
C12_4 C 0.9851(6) 0.57158(19) 0.0565(3) 0.0326(12) Uani 1 1 d . . . . .
H12_4 H 0.972765 0.577225 0.001496 0.039 Uiso 1 1 calc R U . . .
C13_4 C 0.9049(5) 0.59556(18) 0.1119(4) 0.0279(11) Uani 1 1 d . . . . .
C14_4 C 0.9292(6) 0.5849(2) 0.1909(4) 0.0245(13) Uani 1 1 d . . . . .
C15_4 C 0.7693(6) 0.64927(18) 0.0096(3) 0.0270(11) Uani 1 1 d . . . . .
C16_4 C 0.6402(6) 0.6427(2) -0.0231(3) 0.0305(12) Uani 1 1 d . . . . .
H16_4 H 0.568185 0.631660 0.008896 0.037 Uiso 1 1 calc R U . . .
C17_4 C 0.6165(6) 0.6525(2) -0.1049(4) 0.0355(12) Uani 1 1 d . . . . .
H17_4 H 0.530000 0.646620 -0.127873 0.043 Uiso 1 1 calc R U . . .
C18_4 C 0.7200(6) 0.6707(2) -0.1507(4) 0.0343(12) Uani 1 1 d . . . . .
H18_4 H 0.703851 0.678031 -0.204631 0.041 Uiso 1 1 calc R U . . .
C19_4 C 0.8471(5) 0.67808(19) -0.1170(3) 0.0289(11) Uani 1 1 d . . . . .
H19_4 H 0.917819 0.690631 -0.148220 0.035 Uiso 1 1 calc R U . . .
C20_4 C 0.8722(5) 0.66719(18) -0.0376(3) 0.0288(10) Uani 1 1 d . . . . .
C21_4 C 1.0115(6) 0.67514(18) -0.0046(3) 0.0305(11) Uani 1 1 d . . . . .
C22_4 C 1.0293(5) 0.69918(19) 0.0639(4) 0.0282(11) Uani 1 1 d . . . . .
H22_4 H 0.952307 0.710998 0.090611 0.034 Uiso 1 1 calc R U . . .
C23_4 C 1.1606(5) 0.7064(2) 0.0943(3) 0.0339(12) Uani 1 1 d . . . . .
H23_4 H 1.172991 0.723412 0.141067 0.041 Uiso 1 1 calc R U . . .
C24_4 C 1.2733(6) 0.6881(2) 0.0551(4) 0.0376(13) Uani 1 1 d . . . . .
H24_4 H 1.362337 0.692196 0.075893 0.045 Uiso 1 1 calc R U . . .
C25_4 C 1.2550(6) 0.6638(2) -0.0144(4) 0.0420(17) Uani 1 1 d . . . . .
H25_4 H 1.331585 0.652001 -0.041496 0.050 Uiso 1 1 calc R U . . .
C26_4 C 1.1253(6) 0.6571(2) -0.0438(4) 0.0363(15) Uani 1 1 d . . . . .
H26_4 H 1.112817 0.640232 -0.090719 0.044 Uiso 1 1 calc R U . . .
C27_4 C 0.6207(5) 0.68645(17) 0.1578(3) 0.0258(10) Uani 1 1 d . . . . .
H27_4 H 0.608316 0.697776 0.105746 0.031 Uiso 1 1 calc R U . . .
C28_4 C 0.5418(6) 0.70314(19) 0.2196(3) 0.0267(11) Uani 1 1 d . . . . .
H28_4 H 0.475771 0.725372 0.209549 0.032 Uiso 1 1 calc R U . . .
C29_4 C 0.5606(6) 0.6868(2) 0.2967(3) 0.0246(14) Uani 1 1 d . . . . .
H29_4 H 0.503700 0.696747 0.338635 0.030 Uiso 1 1 calc R U . . .
C30_4 C 0.6607(6) 0.6567(2) 0.3115(3) 0.0277(12) Uani 1 1 d . . . . .
H30_4 H 0.677218 0.647935 0.364736 0.033 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
B1_1 C3_1 1.553(9) . ?
B1_1 C14_1 1.561(9) . ?
B1_1 C1_1 1.565(7) . ?
C1_1 C30_1 1.384(7) . ?
C1_1 C2_1 1.424(8) . ?
B2_1 C13_1 1.556(8) . ?
B2_1 C15_1 1.556(8) . ?
B2_1 C2_1 1.570(8) . ?
C2_1 C27_1 1.422(7) . ?
C3_1 C4_1 1.400(10) . ?
C3_1 C8_1 1.455(9) . ?
C4_1 C5_1 1.419(9) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.376(10) . ?
C5_1 H5_1 0.9500 . ?
C6_1 C7_1 1.421(12) . ?
C6_1 H6_1 0.9500 . ?
C7_1 C8_1 1.374(9) . ?
C7_1 H7_1 0.9500 . ?
C8_1 C9_1 1.440(10) . ?
C9_1 C10_1 1.393(9) . ?
C9_1 C14_1 1.415(8) . ?
C10_1 C11_1 1.385(10) . ?
C10_1 H10_1 0.9500 . ?
C11_1 C12_1 1.377(8) . ?
C11_1 H11_1 0.9500 . ?
C12_1 C13_1 1.411(8) . ?
C12_1 H12_1 0.9500 . ?
C13_1 C14_1 1.417(9) . ?
C15_1 C20_1 1.410(8) . ?
C15_1 C16_1 1.434(8) . ?
C16_1 C17_1 1.366(9) . ?
C16_1 H16_1 0.9500 . ?
C17_1 C18_1 1.383(10) . ?
C17_1 H17_1 0.9500 . ?
C18_1 C19_1 1.398(9) . ?
C18_1 H18_1 0.9500 . ?
C19_1 C20_1 1.405(8) . ?
C19_1 H19_1 0.9500 . ?
C20_1 C21_1 1.491(7) . ?
C21_1 C26_1 1.379(8) . ?
C21_1 C22_1 1.382(8) . ?
C22_1 C23_1 1.394(7) . ?
C22_1 H22_1 0.9500 . ?
C23_1 C24_1 1.391(9) . ?
C23_1 H23_1 0.9500 . ?
C24_1 C25_1 1.382(9) . ?
C24_1 H24_1 0.9500 . ?
C25_1 C26_1 1.388(8) . ?
C25_1 H25_1 0.9500 . ?
C26_1 H26_1 0.9500 . ?
C27_1 C28_1 1.381(7) . ?
C27_1 H27_1 0.9500 . ?
C28_1 C29_1 1.402(9) . ?
C28_1 H28_1 0.9500 . ?
C29_1 C30_1 1.418(9) . ?
C29_1 H29_1 0.9500 . ?
C30_1 H30_1 0.9500 . ?
B1_2 C1_2 1.548(8) . ?
B1_2 C14_2 1.556(10) . ?
B1_2 C3_2 1.591(8) . ?
C1_2 C30_2 1.407(8) . ?
C1_2 C2_2 1.409(8) . ?
B2_2 C15_2 1.576(8) . ?
B2_2 C13_2 1.577(8) . ?
B2_2 C2_2 1.598(8) . ?
C2_2 C27_2 1.401(7) . ?
C3_2 C4_2 1.373(9) . ?
C3_2 C8_2 1.431(9) . ?
C4_2 C5_2 1.381(8) . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.461(11) . ?
C5_2 H5_2 0.9500 . ?
C6_2 C7_2 1.335(11) . ?
C6_2 H6_2 0.9500 . ?
C7_2 C8_2 1.417(8) . ?
C7_2 H7_2 0.9500 . ?
C8_2 C9_2 1.451(9) . ?
C9_2 C10_2 1.408(10) . ?
C9_2 C14_2 1.422(8) . ?
C10_2 C11_2 1.368(10) . ?
C10_2 H10_2 0.9500 . ?
C11_2 C12_2 1.406(7) . ?
C11_2 H11_2 0.9500 . ?
C12_2 C13_2 1.402(7) . ?
C12_2 H12_2 0.9500 . ?
C13_2 C14_2 1.351(9) . ?
C15_2 C16_2 1.402(8) . ?
C15_2 C20_2 1.405(7) . ?
C16_2 C17_2 1.365(9) . ?
C16_2 H16_2 0.9500 . ?
C17_2 C18_2 1.390(8) . ?
C17_2 H17_2 0.9500 . ?
C18_2 C19_2 1.391(8) . ?
C18_2 H18_2 0.9500 . ?
C19_2 C20_2 1.377(8) . ?
C19_2 H19_2 0.9500 . ?
C20_2 C21_2 1.476(6) . ?
C21_2 C22_2 1.412(8) . ?
C21_2 C26_2 1.420(7) . ?
C22_2 C23_2 1.383(8) . ?
C22_2 H22_2 0.9500 . ?
C23_2 C24_2 1.350(9) . ?
C23_2 H23_2 0.9500 . ?
C24_2 C25_2 1.378(10) . ?
C24_2 H24_2 0.9500 . ?
C25_2 C26_2 1.383(9) . ?
C25_2 H25_2 0.9500 . ?
C26_2 H26_2 0.9500 . ?
C27_2 C28_2 1.389(8) . ?
C27_2 H27_2 0.9500 . ?
C28_2 C29_2 1.359(9) . ?
C28_2 H28_2 0.9500 . ?
C29_2 C30_2 1.403(9) . ?
C29_2 H29_2 0.9500 . ?
C30_2 H30_2 0.9500 . ?
B1_3 C14_3 1.534(9) . ?
B1_3 C1_3 1.554(8) . ?
B1_3 C3_3 1.604(8) . ?
C1_3 C30_3 1.391(8) . ?
C1_3 C2_3 1.426(7) . ?
B2_3 C13_3 1.564(8) . ?
B2_3 C2_3 1.573(7) . ?
B2_3 C15_3 1.604(8) . ?
C2_3 C27_3 1.402(7) . ?
C3_3 C4_3 1.340(9) . ?
C3_3 C8_3 1.424(9) . ?
C4_3 C5_3 1.438(9) . ?
C4_3 H4_3 0.9500 . ?
C5_3 C6_3 1.353(10) . ?
C5_3 H5_3 0.9500 . ?
C6_3 C7_3 1.390(11) . ?
C6_3 H6_3 0.9500 . ?
C7_3 C8_3 1.361(9) . ?
C7_3 H7_3 0.9500 . ?
C8_3 C9_3 1.545(9) . ?
C9_3 C10_3 1.362(9) . ?
C9_3 C14_3 1.395(8) . ?
C10_3 C11_3 1.393(9) . ?
C10_3 H10_3 0.9500 . ?
C11_3 C12_3 1.414(8) . ?
C11_3 H11_3 0.9500 . ?
C12_3 C13_3 1.405(8) . ?
C12_3 H12_3 0.9500 . ?
C13_3 C14_3 1.388(8) . ?
C15_3 C16_3 1.409(7) . ?
C15_3 C20_3 1.413(7) . ?
C16_3 C17_3 1.377(8) . ?
C16_3 H16_3 0.9500 . ?
C17_3 C18_3 1.380(8) . ?
C17_3 H17_3 0.9500 . ?
C18_3 C19_3 1.371(8) . ?
C18_3 H18_3 0.9500 . ?
C19_3 C20_3 1.400(7) . ?
C19_3 H19_3 0.9500 . ?
C20_3 C21_3 1.490(7) . ?
C21_3 C26_3 1.385(7) . ?
C21_3 C22_3 1.399(8) . ?
C22_3 C23_3 1.381(7) . ?
C22_3 H22_3 0.9500 . ?
C23_3 C24_3 1.408(9) . ?
C23_3 H23_3 0.9500 . ?
C24_3 C25_3 1.339(10) . ?
C24_3 H24_3 0.9500 . ?
C25_3 C26_3 1.408(8) . ?
C25_3 H25_3 0.9500 . ?
C26_3 H26_3 0.9500 . ?
C27_3 C28_3 1.397(8) . ?
C27_3 H27_3 0.9500 . ?
C28_3 C29_3 1.389(9) . ?
C28_3 H28_3 0.9500 . ?
C29_3 C30_3 1.375(9) . ?
C29_3 H29_3 0.9500 . ?
C30_3 H30_3 0.9500 . ?
B1_4 C3_4 1.544(8) . ?
B1_4 C1_4 1.556(8) . ?
B1_4 C14_4 1.567(9) . ?
C1_4 C30_4 1.378(8) . ?
C1_4 C2_4 1.459(8) . ?
B2_4 C13_4 1.558(8) . ?
B2_4 C2_4 1.587(8) . ?
B2_4 C15_4 1.593(8) . ?
C2_4 C27_4 1.399(7) . ?
C3_4 C4_4 1.399(8) . ?
C3_4 C8_4 1.403(9) . ?
C4_4 C5_4 1.399(9) . ?
C4_4 H4_4 0.9500 . ?
C5_4 C6_4 1.354(10) . ?
C5_4 H5_4 0.9500 . ?
C6_4 C7_4 1.415(10) . ?
C6_4 H6_4 0.9500 . ?
C7_4 C8_4 1.406(9) . ?
C7_4 H7_4 0.9500 . ?
C8_4 C9_4 1.466(9) . ?
C9_4 C10_4 1.391(9) . ?
C9_4 C14_4 1.416(8) . ?
C10_4 C11_4 1.453(10) . ?
C10_4 H10_4 0.9500 . ?
C11_4 C12_4 1.338(9) . ?
C11_4 H11_4 0.9500 . ?
C12_4 C13_4 1.422(8) . ?
C12_4 H12_4 0.9500 . ?
C13_4 C14_4 1.391(9) . ?
C15_4 C20_4 1.397(8) . ?
C15_4 C16_4 1.397(8) . ?
C16_4 C17_4 1.429(8) . ?
C16_4 H16_4 0.9500 . ?
C17_4 C18_4 1.390(8) . ?
C17_4 H17_4 0.9500 . ?
C18_4 C19_4 1.389(7) . ?
C18_4 H18_4 0.9500 . ?
C19_4 C20_4 1.401(7) . ?
C19_4 H19_4 0.9500 . ?
C20_4 C21_4 1.496(7) . ?
C21_4 C22_4 1.375(8) . ?
C21_4 C26_4 1.409(8) . ?
C22_4 C23_4 1.405(7) . ?
C22_4 H22_4 0.9500 . ?
C23_4 C24_4 1.404(8) . ?
C23_4 H23_4 0.9500 . ?
C24_4 C25_4 1.394(10) . ?
C24_4 H24_4 0.9500 . ?
C25_4 C26_4 1.381(9) . ?
C25_4 H25_4 0.9500 . ?
C26_4 H26_4 0.9500 . ?
C27_4 C28_4 1.393(7) . ?
C27_4 H27_4 0.9500 . ?
C28_4 C29_4 1.404(8) . ?
C28_4 H28_4 0.9500 . ?
C29_4 C30_4 1.364(9) . ?
C29_4 H29_4 0.9500 . ?
C30_4 H30_4 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3_1 B1_1 C14_1 102.4(5) . . ?
C3_1 B1_1 C1_1 140.7(5) . . ?
C14_1 B1_1 C1_1 116.9(5) . . ?
C30_1 C1_1 C2_1 120.3(5) . . ?
C30_1 C1_1 B1_1 122.2(5) . . ?
C2_1 C1_1 B1_1 117.5(5) . . ?
C13_1 B2_1 C15_1 119.1(5) . . ?
C13_1 B2_1 C2_1 119.2(5) . . ?
C15_1 B2_1 C2_1 121.7(5) . . ?
C27_1 C2_1 C1_1 116.8(5) . . ?
C27_1 C2_1 B2_1 119.3(5) . . ?
C1_1 C2_1 B2_1 123.9(5) . . ?
C4_1 C3_1 C8_1 119.4(6) . . ?
C4_1 C3_1 B1_1 132.5(6) . . ?
C8_1 C3_1 B1_1 108.0(6) . . ?
C3_1 C4_1 C5_1 120.3(6) . . ?
C3_1 C4_1 H4_1 119.9 . . ?
C5_1 C4_1 H4_1 119.9 . . ?
C6_1 C5_1 C4_1 119.3(7) . . ?
C6_1 C5_1 H5_1 120.4 . . ?
C4_1 C5_1 H5_1 120.4 . . ?
C5_1 C6_1 C7_1 121.6(6) . . ?
C5_1 C6_1 H6_1 119.2 . . ?
C7_1 C6_1 H6_1 119.2 . . ?
C8_1 C7_1 C6_1 119.9(6) . . ?
C8_1 C7_1 H7_1 120.0 . . ?
C6_1 C7_1 H7_1 120.0 . . ?
C7_1 C8_1 C9_1 130.6(7) . . ?
C7_1 C8_1 C3_1 119.4(6) . . ?
C9_1 C8_1 C3_1 109.9(6) . . ?
C10_1 C9_1 C14_1 117.5(6) . . ?
C10_1 C9_1 C8_1 132.3(6) . . ?
C14_1 C9_1 C8_1 110.2(6) . . ?
C11_1 C10_1 C9_1 119.9(6) . . ?
C11_1 C10_1 H10_1 120.1 . . ?
C9_1 C10_1 H10_1 120.1 . . ?
C12_1 C11_1 C10_1 122.0(6) . . ?
C12_1 C11_1 H11_1 119.0 . . ?
C10_1 C11_1 H11_1 119.0 . . ?
C11_1 C12_1 C13_1 121.5(6) . . ?
C11_1 C12_1 H12_1 119.3 . . ?
C13_1 C12_1 H12_1 119.3 . . ?
C12_1 C13_1 C14_1 115.2(5) . . ?
C12_1 C13_1 B2_1 129.4(5) . . ?
C14_1 C13_1 B2_1 115.4(5) . . ?
C9_1 C14_1 C13_1 123.8(6) . . ?
C9_1 C14_1 B1_1 109.4(6) . . ?
C13_1 C14_1 B1_1 126.8(6) . . ?
C20_1 C15_1 C16_1 115.5(5) . . ?
C20_1 C15_1 B2_1 123.3(5) . . ?
C16_1 C15_1 B2_1 120.9(5) . . ?
C17_1 C16_1 C15_1 123.6(6) . . ?
C17_1 C16_1 H16_1 118.2 . . ?
C15_1 C16_1 H16_1 118.2 . . ?
C16_1 C17_1 C18_1 119.0(6) . . ?
C16_1 C17_1 H17_1 120.5 . . ?
C18_1 C17_1 H17_1 120.5 . . ?
C17_1 C18_1 C19_1 120.9(6) . . ?
C17_1 C18_1 H18_1 119.6 . . ?
C19_1 C18_1 H18_1 119.6 . . ?
C18_1 C19_1 C20_1 119.5(6) . . ?
C18_1 C19_1 H19_1 120.3 . . ?
C20_1 C19_1 H19_1 120.3 . . ?
C19_1 C20_1 C15_1 121.5(5) . . ?
C19_1 C20_1 C21_1 119.0(5) . . ?
C15_1 C20_1 C21_1 119.5(5) . . ?
C26_1 C21_1 C22_1 118.6(5) . . ?
C26_1 C21_1 C20_1 120.1(5) . . ?
C22_1 C21_1 C20_1 121.3(5) . . ?
C21_1 C22_1 C23_1 121.9(5) . . ?
C21_1 C22_1 H22_1 119.0 . . ?
C23_1 C22_1 H22_1 119.0 . . ?
C24_1 C23_1 C22_1 118.8(5) . . ?
C24_1 C23_1 H23_1 120.6 . . ?
C22_1 C23_1 H23_1 120.6 . . ?
C25_1 C24_1 C23_1 119.1(5) . . ?
C25_1 C24_1 H24_1 120.4 . . ?
C23_1 C24_1 H24_1 120.4 . . ?
C24_1 C25_1 C26_1 121.2(6) . . ?
C24_1 C25_1 H25_1 119.4 . . ?
C26_1 C25_1 H25_1 119.4 . . ?
C21_1 C26_1 C25_1 120.1(6) . . ?
C21_1 C26_1 H26_1 119.9 . . ?
C25_1 C26_1 H26_1 119.9 . . ?
C28_1 C27_1 C2_1 121.6(5) . . ?
C28_1 C27_1 H27_1 119.2 . . ?
C2_1 C27_1 H27_1 119.2 . . ?
C27_1 C28_1 C29_1 122.0(5) . . ?
C27_1 C28_1 H28_1 119.0 . . ?
C29_1 C28_1 H28_1 119.0 . . ?
C28_1 C29_1 C30_1 116.4(6) . . ?
C28_1 C29_1 H29_1 121.8 . . ?
C30_1 C29_1 H29_1 121.8 . . ?
C1_1 C30_1 C29_1 122.8(6) . . ?
C1_1 C30_1 H30_1 118.6 . . ?
C29_1 C30_1 H30_1 118.6 . . ?
C1_2 B1_2 C14_2 117.4(5) . . ?
C1_2 B1_2 C3_2 138.7(6) . . ?
C14_2 B1_2 C3_2 103.9(5) . . ?
C30_2 C1_2 C2_2 119.6(5) . . ?
C30_2 C1_2 B1_2 122.5(5) . . ?
C2_2 C1_2 B1_2 117.9(5) . . ?
C15_2 B2_2 C13_2 120.9(5) . . ?
C15_2 B2_2 C2_2 121.3(5) . . ?
C13_2 B2_2 C2_2 117.8(5) . . ?
C27_2 C2_2 C1_2 118.0(5) . . ?
C27_2 C2_2 B2_2 119.1(5) . . ?
C1_2 C2_2 B2_2 122.9(5) . . ?
C4_2 C3_2 C8_2 119.1(6) . . ?
C4_2 C3_2 B1_2 135.2(6) . . ?
C8_2 C3_2 B1_2 105.5(5) . . ?
C3_2 C4_2 C5_2 122.3(7) . . ?
C3_2 C4_2 H4_2 118.9 . . ?
C5_2 C4_2 H4_2 118.9 . . ?
C4_2 C5_2 C6_2 117.8(6) . . ?
C4_2 C5_2 H5_2 121.1 . . ?
C6_2 C5_2 H5_2 121.1 . . ?
C7_2 C6_2 C5_2 120.9(6) . . ?
C7_2 C6_2 H6_2 119.5 . . ?
C5_2 C6_2 H6_2 119.5 . . ?
C6_2 C7_2 C8_2 120.6(7) . . ?
C6_2 C7_2 H7_2 119.7 . . ?
C8_2 C7_2 H7_2 119.7 . . ?
C7_2 C8_2 C3_2 119.2(6) . . ?
C7_2 C8_2 C9_2 128.5(6) . . ?
C3_2 C8_2 C9_2 112.3(6) . . ?
C10_2 C9_2 C14_2 117.9(6) . . ?
C10_2 C9_2 C8_2 132.3(6) . . ?
C14_2 C9_2 C8_2 109.8(6) . . ?
C11_2 C10_2 C9_2 118.3(6) . . ?
C11_2 C10_2 H10_2 120.9 . . ?
C9_2 C10_2 H10_2 120.9 . . ?
C10_2 C11_2 C12_2 122.6(6) . . ?
C10_2 C11_2 H11_2 118.7 . . ?
C12_2 C11_2 H11_2 118.7 . . ?
C13_2 C12_2 C11_2 119.8(5) . . ?
C13_2 C12_2 H12_2 120.1 . . ?
C11_2 C12_2 H12_2 120.1 . . ?
C14_2 C13_2 C12_2 117.4(5) . . ?
C14_2 C13_2 B2_2 116.2(5) . . ?
C12_2 C13_2 B2_2 126.4(5) . . ?
C13_2 C14_2 C9_2 124.0(6) . . ?
C13_2 C14_2 B1_2 127.5(5) . . ?
C9_2 C14_2 B1_2 108.4(6) . . ?
C16_2 C15_2 C20_2 117.2(5) . . ?
C16_2 C15_2 B2_2 120.7(5) . . ?
C20_2 C15_2 B2_2 122.0(5) . . ?
C17_2 C16_2 C15_2 122.2(6) . . ?
C17_2 C16_2 H16_2 118.9 . . ?
C15_2 C16_2 H16_2 118.9 . . ?
C16_2 C17_2 C18_2 120.6(5) . . ?
C16_2 C17_2 H17_2 119.7 . . ?
C18_2 C17_2 H17_2 119.7 . . ?
C17_2 C18_2 C19_2 117.8(5) . . ?
C17_2 C18_2 H18_2 121.1 . . ?
C19_2 C18_2 H18_2 121.1 . . ?
C20_2 C19_2 C18_2 122.1(5) . . ?
C20_2 C19_2 H19_2 118.9 . . ?
C18_2 C19_2 H19_2 118.9 . . ?
C19_2 C20_2 C15_2 120.0(5) . . ?
C19_2 C20_2 C21_2 119.6(5) . . ?
C15_2 C20_2 C21_2 120.4(5) . . ?
C22_2 C21_2 C26_2 118.2(5) . . ?
C22_2 C21_2 C20_2 122.1(4) . . ?
C26_2 C21_2 C20_2 119.7(5) . . ?
C23_2 C22_2 C21_2 119.7(5) . . ?
C23_2 C22_2 H22_2 120.2 . . ?
C21_2 C22_2 H22_2 120.2 . . ?
C24_2 C23_2 C22_2 121.4(6) . . ?
C24_2 C23_2 H23_2 119.3 . . ?
C22_2 C23_2 H23_2 119.3 . . ?
C23_2 C24_2 C25_2 120.4(5) . . ?
C23_2 C24_2 H24_2 119.8 . . ?
C25_2 C24_2 H24_2 119.8 . . ?
C24_2 C25_2 C26_2 120.7(6) . . ?
C24_2 C25_2 H25_2 119.6 . . ?
C26_2 C25_2 H25_2 119.6 . . ?
C25_2 C26_2 C21_2 119.5(6) . . ?
C25_2 C26_2 H26_2 120.2 . . ?
C21_2 C26_2 H26_2 120.2 . . ?
C28_2 C27_2 C2_2 121.8(5) . . ?
C28_2 C27_2 H27_2 119.1 . . ?
C2_2 C27_2 H27_2 119.1 . . ?
C29_2 C28_2 C27_2 120.3(5) . . ?
C29_2 C28_2 H28_2 119.9 . . ?
C27_2 C28_2 H28_2 119.9 . . ?
C28_2 C29_2 C30_2 120.0(6) . . ?
C28_2 C29_2 H29_2 120.0 . . ?
C30_2 C29_2 H29_2 120.0 . . ?
C29_2 C30_2 C1_2 120.4(5) . . ?
C29_2 C30_2 H30_2 119.8 . . ?
C1_2 C30_2 H30_2 119.8 . . ?
C14_3 B1_3 C1_3 118.9(5) . . ?
C14_3 B1_3 C3_3 103.7(5) . . ?
C1_3 B1_3 C3_3 137.4(5) . . ?
C30_3 C1_3 C2_3 119.6(5) . . ?
C30_3 C1_3 B1_3 123.6(5) . . ?
C2_3 C1_3 B1_3 116.8(5) . . ?
C13_3 B2_3 C2_3 120.2(5) . . ?
C13_3 B2_3 C15_3 119.5(4) . . ?
C2_3 B2_3 C15_3 120.3(4) . . ?
C27_3 C2_3 C1_3 117.5(5) . . ?
C27_3 C2_3 B2_3 120.1(5) . . ?
C1_3 C2_3 B2_3 122.3(4) . . ?
C4_3 C3_3 C8_3 119.2(6) . . ?
C4_3 C3_3 B1_3 134.3(6) . . ?
C8_3 C3_3 B1_3 106.4(5) . . ?
C3_3 C4_3 C5_3 119.2(6) . . ?
C3_3 C4_3 H4_3 120.4 . . ?
C5_3 C4_3 H4_3 120.4 . . ?
C6_3 C5_3 C4_3 119.8(7) . . ?
C6_3 C5_3 H5_3 120.1 . . ?
C4_3 C5_3 H5_3 120.1 . . ?
C5_3 C6_3 C7_3 121.7(6) . . ?
C5_3 C6_3 H6_3 119.1 . . ?
C7_3 C6_3 H6_3 119.1 . . ?
C8_3 C7_3 C6_3 117.9(6) . . ?
C8_3 C7_3 H7_3 121.1 . . ?
C6_3 C7_3 H7_3 121.1 . . ?
C7_3 C8_3 C3_3 122.0(7) . . ?
C7_3 C8_3 C9_3 127.4(7) . . ?
C3_3 C8_3 C9_3 110.7(6) . . ?
C10_3 C9_3 C14_3 120.8(6) . . ?
C10_3 C9_3 C8_3 131.7(6) . . ?
C14_3 C9_3 C8_3 107.5(5) . . ?
C9_3 C10_3 C11_3 119.5(6) . . ?
C9_3 C10_3 H10_3 120.2 . . ?
C11_3 C10_3 H10_3 120.2 . . ?
C10_3 C11_3 C12_3 120.0(6) . . ?
C10_3 C11_3 H11_3 120.0 . . ?
C12_3 C11_3 H11_3 120.0 . . ?
C13_3 C12_3 C11_3 120.3(5) . . ?
C13_3 C12_3 H12_3 119.9 . . ?
C11_3 C12_3 H12_3 119.9 . . ?
C14_3 C13_3 C12_3 117.7(5) . . ?
C14_3 C13_3 B2_3 114.8(5) . . ?
C12_3 C13_3 B2_3 127.5(5) . . ?
C13_3 C14_3 C9_3 121.6(6) . . ?
C13_3 C14_3 B1_3 126.8(6) . . ?
C9_3 C14_3 B1_3 111.7(5) . . ?
C16_3 C15_3 C20_3 117.0(5) . . ?
C16_3 C15_3 B2_3 121.7(5) . . ?
C20_3 C15_3 B2_3 121.3(5) . . ?
C17_3 C16_3 C15_3 121.8(5) . . ?
C17_3 C16_3 H16_3 119.1 . . ?
C15_3 C16_3 H16_3 119.1 . . ?
C16_3 C17_3 C18_3 120.2(5) . . ?
C16_3 C17_3 H17_3 119.9 . . ?
C18_3 C17_3 H17_3 119.9 . . ?
C19_3 C18_3 C17_3 119.7(5) . . ?
C19_3 C18_3 H18_3 120.2 . . ?
C17_3 C18_3 H18_3 120.2 . . ?
C18_3 C19_3 C20_3 121.2(6) . . ?
C18_3 C19_3 H19_3 119.4 . . ?
C20_3 C19_3 H19_3 119.4 . . ?
C19_3 C20_3 C15_3 120.0(5) . . ?
C19_3 C20_3 C21_3 119.4(5) . . ?
C15_3 C20_3 C21_3 120.6(5) . . ?
C26_3 C21_3 C22_3 118.9(5) . . ?
C26_3 C21_3 C20_3 119.6(5) . . ?
C22_3 C21_3 C20_3 121.5(5) . . ?
C23_3 C22_3 C21_3 120.0(5) . . ?
C23_3 C22_3 H22_3 120.0 . . ?
C21_3 C22_3 H22_3 120.0 . . ?
C22_3 C23_3 C24_3 120.3(6) . . ?
C22_3 C23_3 H23_3 119.9 . . ?
C24_3 C23_3 H23_3 119.9 . . ?
C25_3 C24_3 C23_3 119.6(6) . . ?
C25_3 C24_3 H24_3 120.2 . . ?
C23_3 C24_3 H24_3 120.2 . . ?
C24_3 C25_3 C26_3 120.9(6) . . ?
C24_3 C25_3 H25_3 119.6 . . ?
C26_3 C25_3 H25_3 119.6 . . ?
C21_3 C26_3 C25_3 120.1(6) . . ?
C21_3 C26_3 H26_3 120.0 . . ?
C25_3 C26_3 H26_3 120.0 . . ?
C28_3 C27_3 C2_3 122.3(5) . . ?
C28_3 C27_3 H27_3 118.8 . . ?
C2_3 C27_3 H27_3 118.8 . . ?
C29_3 C28_3 C27_3 118.3(5) . . ?
C29_3 C28_3 H28_3 120.9 . . ?
C27_3 C28_3 H28_3 120.9 . . ?
C30_3 C29_3 C28_3 121.0(6) . . ?
C30_3 C29_3 H29_3 119.5 . . ?
C28_3 C29_3 H29_3 119.5 . . ?
C29_3 C30_3 C1_3 121.1(6) . . ?
C29_3 C30_3 H30_3 119.5 . . ?
C1_3 C30_3 H30_3 119.5 . . ?
C3_4 B1_4 C1_4 137.6(5) . . ?
C3_4 B1_4 C14_4 104.0(5) . . ?
C1_4 B1_4 C14_4 118.4(5) . . ?
C30_4 C1_4 C2_4 118.9(5) . . ?
C30_4 C1_4 B1_4 124.5(5) . . ?
C2_4 C1_4 B1_4 116.6(5) . . ?
C13_4 B2_4 C2_4 120.1(5) . . ?
C13_4 B2_4 C15_4 119.3(5) . . ?
C2_4 B2_4 C15_4 120.6(5) . . ?
C27_4 C2_4 C1_4 117.5(5) . . ?
C27_4 C2_4 B2_4 120.2(5) . . ?
C1_4 C2_4 B2_4 122.3(5) . . ?
C4_4 C3_4 C8_4 118.4(6) . . ?
C4_4 C3_4 B1_4 135.0(6) . . ?
C8_4 C3_4 B1_4 106.5(5) . . ?
C5_4 C4_4 C3_4 119.2(7) . . ?
C5_4 C4_4 H4_4 120.4 . . ?
C3_4 C4_4 H4_4 120.4 . . ?
C6_4 C5_4 C4_4 122.4(6) . . ?
C6_4 C5_4 H5_4 118.8 . . ?
C4_4 C5_4 H5_4 118.8 . . ?
C5_4 C6_4 C7_4 120.2(7) . . ?
C5_4 C6_4 H6_4 119.9 . . ?
C7_4 C6_4 H6_4 119.9 . . ?
C8_4 C7_4 C6_4 117.7(6) . . ?
C8_4 C7_4 H7_4 121.2 . . ?
C6_4 C7_4 H7_4 121.2 . . ?
C3_4 C8_4 C7_4 122.1(6) . . ?
C3_4 C8_4 C9_4 113.2(6) . . ?
C7_4 C8_4 C9_4 124.7(6) . . ?
C10_4 C9_4 C14_4 119.2(6) . . ?
C10_4 C9_4 C8_4 132.9(6) . . ?
C14_4 C9_4 C8_4 107.8(6) . . ?
C9_4 C10_4 C11_4 116.4(6) . . ?
C9_4 C10_4 H10_4 121.8 . . ?
C11_4 C10_4 H10_4 121.8 . . ?
C12_4 C11_4 C10_4 122.4(6) . . ?
C12_4 C11_4 H11_4 118.8 . . ?
C10_4 C11_4 H11_4 118.8 . . ?
C11_4 C12_4 C13_4 122.7(6) . . ?
C11_4 C12_4 H12_4 118.6 . . ?
C13_4 C12_4 H12_4 118.6 . . ?
C14_4 C13_4 C12_4 114.6(5) . . ?
C14_4 C13_4 B2_4 115.4(5) . . ?
C12_4 C13_4 B2_4 129.9(6) . . ?
C13_4 C14_4 C9_4 124.6(6) . . ?
C13_4 C14_4 B1_4 126.8(5) . . ?
C9_4 C14_4 B1_4 108.5(5) . . ?
C20_4 C15_4 C16_4 119.1(5) . . ?
C20_4 C15_4 B2_4 121.3(5) . . ?
C16_4 C15_4 B2_4 119.4(5) . . ?
C15_4 C16_4 C17_4 120.0(5) . . ?
C15_4 C16_4 H16_4 120.0 . . ?
C17_4 C16_4 H16_4 120.0 . . ?
C18_4 C17_4 C16_4 120.0(5) . . ?
C18_4 C17_4 H17_4 120.0 . . ?
C16_4 C17_4 H17_4 120.0 . . ?
C19_4 C18_4 C17_4 119.6(5) . . ?
C19_4 C18_4 H18_4 120.2 . . ?
C17_4 C18_4 H18_4 120.2 . . ?
C18_4 C19_4 C20_4 120.7(5) . . ?
C18_4 C19_4 H19_4 119.7 . . ?
C20_4 C19_4 H19_4 119.7 . . ?
C15_4 C20_4 C19_4 120.6(5) . . ?
C15_4 C20_4 C21_4 120.8(5) . . ?
C19_4 C20_4 C21_4 118.6(5) . . ?
C22_4 C21_4 C26_4 119.9(5) . . ?
C22_4 C21_4 C20_4 120.9(5) . . ?
C26_4 C21_4 C20_4 119.2(5) . . ?
C21_4 C22_4 C23_4 120.3(5) . . ?
C21_4 C22_4 H22_4 119.8 . . ?
C23_4 C22_4 H22_4 119.8 . . ?
C24_4 C23_4 C22_4 119.3(5) . . ?
C24_4 C23_4 H23_4 120.4 . . ?
C22_4 C23_4 H23_4 120.4 . . ?
C25_4 C24_4 C23_4 120.2(5) . . ?
C25_4 C24_4 H24_4 119.9 . . ?
C23_4 C24_4 H24_4 119.9 . . ?
C26_4 C25_4 C24_4 119.9(6) . . ?
C26_4 C25_4 H25_4 120.1 . . ?
C24_4 C25_4 H25_4 120.1 . . ?
C25_4 C26_4 C21_4 120.3(6) . . ?
C25_4 C26_4 H26_4 119.8 . . ?
C21_4 C26_4 H26_4 119.8 . . ?
C28_4 C27_4 C2_4 121.6(5) . . ?
C28_4 C27_4 H27_4 119.2 . . ?
C2_4 C27_4 H27_4 119.2 . . ?
C27_4 C28_4 C29_4 119.4(5) . . ?
C27_4 C28_4 H28_4 120.3 . . ?
C29_4 C28_4 H28_4 120.3 . . ?
C30_4 C29_4 C28_4 120.0(5) . . ?
C30_4 C29_4 H29_4 120.0 . . ?
C28_4 C29_4 H29_4 120.0 . . ?
C29_4 C30_4 C1_4 122.3(5) . . ?
C29_4 C30_4 H30_4 118.8 . . ?
C1_4 C30_4 H30_4 118.8 . . ?

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
C3_1 B1_1 C1_1 C30_1 4.1(10) . . . . ?
C14_1 B1_1 C1_1 C30_1 -176.6(5) . . . . ?
C3_1 B1_1 C1_1 C2_1 -176.0(6) . . . . ?
C14_1 B1_1 C1_1 C2_1 3.3(7) . . . . ?
C30_1 C1_1 C2_1 C27_1 -2.7(8) . . . . ?
B1_1 C1_1 C2_1 C27_1 177.5(4) . . . . ?
C30_1 C1_1 C2_1 B2_1 178.0(5) . . . . ?
B1_1 C1_1 C2_1 B2_1 -1.9(8) . . . . ?
C13_1 B2_1 C2_1 C27_1 178.2(5) . . . . ?
C15_1 B2_1 C2_1 C27_1 -2.2(8) . . . . ?
C13_1 B2_1 C2_1 C1_1 -2.5(8) . . . . ?
C15_1 B2_1 C2_1 C1_1 177.1(5) . . . . ?
C14_1 B1_1 C3_1 C4_1 -176.3(6) . . . . ?
C1_1 B1_1 C3_1 C4_1 3.1(12) . . . . ?
C14_1 B1_1 C3_1 C8_1 -1.7(6) . . . . ?
C1_1 B1_1 C3_1 C8_1 177.7(7) . . . . ?
C8_1 C3_1 C4_1 C5_1 1.0(9) . . . . ?
B1_1 C3_1 C4_1 C5_1 175.1(6) . . . . ?
C3_1 C4_1 C5_1 C6_1 -3.8(10) . . . . ?
C4_1 C5_1 C6_1 C7_1 4.8(10) . . . . ?
C5_1 C6_1 C7_1 C8_1 -3.0(10) . . . . ?
C6_1 C7_1 C8_1 C9_1 -177.1(7) . . . . ?
C6_1 C7_1 C8_1 C3_1 0.0(9) . . . . ?
C4_1 C3_1 C8_1 C7_1 0.9(9) . . . . ?
B1_1 C3_1 C8_1 C7_1 -174.5(6) . . . . ?
C4_1 C3_1 C8_1 C9_1 178.6(5) . . . . ?
B1_1 C3_1 C8_1 C9_1 3.2(7) . . . . ?
C7_1 C8_1 C9_1 C10_1 -7.2(13) . . . . ?
C3_1 C8_1 C9_1 C10_1 175.4(6) . . . . ?
C7_1 C8_1 C9_1 C14_1 173.8(7) . . . . ?
C3_1 C8_1 C9_1 C14_1 -3.5(8) . . . . ?
C14_1 C9_1 C10_1 C11_1 -0.7(9) . . . . ?
C8_1 C9_1 C10_1 C11_1 -179.6(7) . . . . ?
C9_1 C10_1 C11_1 C12_1 -2.0(10) . . . . ?
C10_1 C11_1 C12_1 C13_1 1.9(10) . . . . ?
C11_1 C12_1 C13_1 C14_1 0.8(8) . . . . ?
C11_1 C12_1 C13_1 B2_1 -178.3(6) . . . . ?
C15_1 B2_1 C13_1 C12_1 4.7(9) . . . . ?
C2_1 B2_1 C13_1 C12_1 -175.7(5) . . . . ?
C15_1 B2_1 C13_1 C14_1 -174.4(5) . . . . ?
C2_1 B2_1 C13_1 C14_1 5.2(7) . . . . ?
C10_1 C9_1 C14_1 C13_1 3.6(9) . . . . ?
C8_1 C9_1 C14_1 C13_1 -177.3(6) . . . . ?
C10_1 C9_1 C14_1 B1_1 -176.8(5) . . . . ?
C8_1 C9_1 C14_1 B1_1 2.4(7) . . . . ?
C12_1 C13_1 C14_1 C9_1 -3.6(8) . . . . ?
B2_1 C13_1 C14_1 C9_1 175.6(5) . . . . ?
C12_1 C13_1 C14_1 B1_1 176.9(5) . . . . ?
B2_1 C13_1 C14_1 B1_1 -3.9(8) . . . . ?
C3_1 B1_1 C14_1 C9_1 -0.4(6) . . . . ?
C1_1 B1_1 C14_1 C9_1 -179.9(5) . . . . ?
C3_1 B1_1 C14_1 C13_1 179.2(6) . . . . ?
C1_1 B1_1 C14_1 C13_1 -0.3(8) . . . . ?
C13_1 B2_1 C15_1 C20_1 59.9(8) . . . . ?
C2_1 B2_1 C15_1 C20_1 -119.7(6) . . . . ?
C13_1 B2_1 C15_1 C16_1 -114.0(6) . . . . ?
C2_1 B2_1 C15_1 C16_1 66.3(8) . . . . ?
C20_1 C15_1 C16_1 C17_1 2.5(10) . . . . ?
B2_1 C15_1 C16_1 C17_1 176.9(7) . . . . ?
C15_1 C16_1 C17_1 C18_1 -2.6(11) . . . . ?
C16_1 C17_1 C18_1 C19_1 1.8(11) . . . . ?
C17_1 C18_1 C19_1 C20_1 -1.0(11) . . . . ?
C18_1 C19_1 C20_1 C15_1 1.0(10) . . . . ?
C18_1 C19_1 C20_1 C21_1 -179.2(6) . . . . ?
C16_1 C15_1 C20_1 C19_1 -1.6(9) . . . . ?
B2_1 C15_1 C20_1 C19_1 -175.9(6) . . . . ?
C16_1 C15_1 C20_1 C21_1 178.6(5) . . . . ?
B2_1 C15_1 C20_1 C21_1 4.3(9) . . . . ?
C19_1 C20_1 C21_1 C26_1 51.4(8) . . . . ?
C15_1 C20_1 C21_1 C26_1 -128.8(6) . . . . ?
C19_1 C20_1 C21_1 C22_1 -125.9(6) . . . . ?
C15_1 C20_1 C21_1 C22_1 53.9(8) . . . . ?
C26_1 C21_1 C22_1 C23_1 1.7(8) . . . . ?
C20_1 C21_1 C22_1 C23_1 179.0(5) . . . . ?
C21_1 C22_1 C23_1 C24_1 2.2(9) . . . . ?
C22_1 C23_1 C24_1 C25_1 -4.7(9) . . . . ?
C23_1 C24_1 C25_1 C26_1 3.4(10) . . . . ?
C22_1 C21_1 C26_1 C25_1 -3.2(9) . . . . ?
C20_1 C21_1 C26_1 C25_1 179.5(6) . . . . ?
C24_1 C25_1 C26_1 C21_1 0.6(10) . . . . ?
C1_1 C2_1 C27_1 C28_1 4.1(8) . . . . ?
B2_1 C2_1 C27_1 C28_1 -176.5(5) . . . . ?
C2_1 C27_1 C28_1 C29_1 -3.7(9) . . . . ?
C27_1 C28_1 C29_1 C30_1 1.6(9) . . . . ?
C2_1 C1_1 C30_1 C29_1 0.8(8) . . . . ?
B1_1 C1_1 C30_1 C29_1 -179.3(5) . . . . ?
C28_1 C29_1 C30_1 C1_1 -0.2(9) . . . . ?
C14_2 B1_2 C1_2 C30_2 178.1(5) . . . . ?
C3_2 B1_2 C1_2 C30_2 -2.5(10) . . . . ?
C14_2 B1_2 C1_2 C2_2 -2.6(7) . . . . ?
C3_2 B1_2 C1_2 C2_2 176.8(6) . . . . ?
C30_2 C1_2 C2_2 C27_2 1.6(7) . . . . ?
B1_2 C1_2 C2_2 C27_2 -177.7(5) . . . . ?
C30_2 C1_2 C2_2 B2_2 -177.4(5) . . . . ?
B1_2 C1_2 C2_2 B2_2 3.3(7) . . . . ?
C15_2 B2_2 C2_2 C27_2 -0.8(7) . . . . ?
C13_2 B2_2 C2_2 C27_2 -178.6(4) . . . . ?
C15_2 B2_2 C2_2 C1_2 178.1(5) . . . . ?
C13_2 B2_2 C2_2 C1_2 0.4(7) . . . . ?
C1_2 B1_2 C3_2 C4_2 -2.2(12) . . . . ?
C14_2 B1_2 C3_2 C4_2 177.2(7) . . . . ?
C1_2 B1_2 C3_2 C8_2 -178.3(7) . . . . ?
C14_2 B1_2 C3_2 C8_2 1.1(6) . . . . ?
C8_2 C3_2 C4_2 C5_2 -1.7(9) . . . . ?
B1_2 C3_2 C4_2 C5_2 -177.5(6) . . . . ?
C3_2 C4_2 C5_2 C6_2 2.3(10) . . . . ?
C4_2 C5_2 C6_2 C7_2 0.1(10) . . . . ?
C5_2 C6_2 C7_2 C8_2 -3.0(10) . . . . ?
C6_2 C7_2 C8_2 C3_2 3.5(9) . . . . ?
C6_2 C7_2 C8_2 C9_2 -178.4(7) . . . . ?
C4_2 C3_2 C8_2 C7_2 -1.1(8) . . . . ?
B1_2 C3_2 C8_2 C7_2 175.7(5) . . . . ?
C4_2 C3_2 C8_2 C9_2 -179.5(6) . . . . ?
B1_2 C3_2 C8_2 C9_2 -2.7(7) . . . . ?
C7_2 C8_2 C9_2 C10_2 5.5(12) . . . . ?
C3_2 C8_2 C9_2 C10_2 -176.3(6) . . . . ?
C7_2 C8_2 C9_2 C14_2 -174.9(6) . . . . ?
C3_2 C8_2 C9_2 C14_2 3.3(8) . . . . ?
C14_2 C9_2 C10_2 C11_2 -0.8(9) . . . . ?
C8_2 C9_2 C10_2 C11_2 178.8(7) . . . . ?
C9_2 C10_2 C11_2 C12_2 0.6(10) . . . . ?
C10_2 C11_2 C12_2 C13_2 0.4(9) . . . . ?
C11_2 C12_2 C13_2 C14_2 -1.1(8) . . . . ?
C11_2 C12_2 C13_2 B2_2 176.7(5) . . . . ?
C15_2 B2_2 C13_2 C14_2 177.2(5) . . . . ?
C2_2 B2_2 C13_2 C14_2 -5.0(7) . . . . ?
C15_2 B2_2 C13_2 C12_2 -0.6(8) . . . . ?
C2_2 B2_2 C13_2 C12_2 177.1(5) . . . . ?
C12_2 C13_2 C14_2 C9_2 0.9(9) . . . . ?
B2_2 C13_2 C14_2 C9_2 -177.2(5) . . . . ?
C12_2 C13_2 C14_2 B1_2 -175.7(6) . . . . ?
B2_2 C13_2 C14_2 B1_2 6.2(9) . . . . ?
C10_2 C9_2 C14_2 C13_2 0.1(10) . . . . ?
C8_2 C9_2 C14_2 C13_2 -179.6(6) . . . . ?
C10_2 C9_2 C14_2 B1_2 177.2(6) . . . . ?
C8_2 C9_2 C14_2 B1_2 -2.4(7) . . . . ?
C1_2 B1_2 C14_2 C13_2 -2.6(10) . . . . ?
C3_2 B1_2 C14_2 C13_2 177.8(6) . . . . ?
C1_2 B1_2 C14_2 C9_2 -179.6(5) . . . . ?
C3_2 B1_2 C14_2 C9_2 0.8(6) . . . . ?
C13_2 B2_2 C15_2 C16_2 117.0(6) . . . . ?
C2_2 B2_2 C15_2 C16_2 -60.7(8) . . . . ?
C13_2 B2_2 C15_2 C20_2 -58.8(7) . . . . ?
C2_2 B2_2 C15_2 C20_2 123.5(5) . . . . ?
C20_2 C15_2 C16_2 C17_2 3.6(9) . . . . ?
B2_2 C15_2 C16_2 C17_2 -172.4(6) . . . . ?
C15_2 C16_2 C17_2 C18_2 -4.4(10) . . . . ?
C16_2 C17_2 C18_2 C19_2 1.9(9) . . . . ?
C17_2 C18_2 C19_2 C20_2 1.2(8) . . . . ?
C18_2 C19_2 C20_2 C15_2 -1.9(8) . . . . ?
C18_2 C19_2 C20_2 C21_2 179.9(5) . . . . ?
C16_2 C15_2 C20_2 C19_2 -0.5(8) . . . . ?
B2_2 C15_2 C20_2 C19_2 175.5(5) . . . . ?
C16_2 C15_2 C20_2 C21_2 177.7(5) . . . . ?
B2_2 C15_2 C20_2 C21_2 -6.3(8) . . . . ?
C19_2 C20_2 C21_2 C22_2 127.2(5) . . . . ?
C15_2 C20_2 C21_2 C22_2 -51.0(7) . . . . ?
C19_2 C20_2 C21_2 C26_2 -53.1(7) . . . . ?
C15_2 C20_2 C21_2 C26_2 128.7(5) . . . . ?
C26_2 C21_2 C22_2 C23_2 1.2(8) . . . . ?
C20_2 C21_2 C22_2 C23_2 -179.1(5) . . . . ?
C21_2 C22_2 C23_2 C24_2 -1.0(9) . . . . ?
C22_2 C23_2 C24_2 C25_2 -0.8(9) . . . . ?
C23_2 C24_2 C25_2 C26_2 2.6(10) . . . . ?
C24_2 C25_2 C26_2 C21_2 -2.4(10) . . . . ?
C22_2 C21_2 C26_2 C25_2 0.5(9) . . . . ?
C20_2 C21_2 C26_2 C25_2 -179.2(5) . . . . ?
C1_2 C2_2 C27_2 C28_2 -1.8(8) . . . . ?
B2_2 C2_2 C27_2 C28_2 177.2(5) . . . . ?
C2_2 C27_2 C28_2 C29_2 1.0(9) . . . . ?
C27_2 C28_2 C29_2 C30_2 0.0(10) . . . . ?
C28_2 C29_2 C30_2 C1_2 -0.1(9) . . . . ?
C2_2 C1_2 C30_2 C29_2 -0.7(8) . . . . ?
B1_2 C1_2 C30_2 C29_2 178.6(5) . . . . ?
C14_3 B1_3 C1_3 C30_3 -178.3(5) . . . . ?
C3_3 B1_3 C1_3 C30_3 1.7(10) . . . . ?
C14_3 B1_3 C1_3 C2_3 3.9(7) . . . . ?
C3_3 B1_3 C1_3 C2_3 -176.1(6) . . . . ?
C30_3 C1_3 C2_3 C27_3 -0.6(8) . . . . ?
B1_3 C1_3 C2_3 C27_3 177.3(5) . . . . ?
C30_3 C1_3 C2_3 B2_3 178.7(5) . . . . ?
B1_3 C1_3 C2_3 B2_3 -3.4(7) . . . . ?
C13_3 B2_3 C2_3 C27_3 178.7(5) . . . . ?
C15_3 B2_3 C2_3 C27_3 -1.3(7) . . . . ?
C13_3 B2_3 C2_3 C1_3 -0.6(8) . . . . ?
C15_3 B2_3 C2_3 C1_3 179.4(5) . . . . ?
C14_3 B1_3 C3_3 C4_3 -179.5(7) . . . . ?
C1_3 B1_3 C3_3 C4_3 0.5(11) . . . . ?
C14_3 B1_3 C3_3 C8_3 -1.4(6) . . . . ?
C1_3 B1_3 C3_3 C8_3 178.6(6) . . . . ?
C8_3 C3_3 C4_3 C5_3 -2.5(9) . . . . ?
B1_3 C3_3 C4_3 C5_3 175.4(6) . . . . ?
C3_3 C4_3 C5_3 C6_3 2.9(10) . . . . ?
C4_3 C5_3 C6_3 C7_3 -3.2(10) . . . . ?
C5_3 C6_3 C7_3 C8_3 3.1(10) . . . . ?
C6_3 C7_3 C8_3 C3_3 -2.6(9) . . . . ?
C6_3 C7_3 C8_3 C9_3 178.1(6) . . . . ?
C4_3 C3_3 C8_3 C7_3 2.5(9) . . . . ?
B1_3 C3_3 C8_3 C7_3 -176.0(6) . . . . ?
C4_3 C3_3 C8_3 C9_3 -178.2(5) . . . . ?
B1_3 C3_3 C8_3 C9_3 3.4(6) . . . . ?
C7_3 C8_3 C9_3 C10_3 -5.7(11) . . . . ?
C3_3 C8_3 C9_3 C10_3 175.0(6) . . . . ?
C7_3 C8_3 C9_3 C14_3 175.0(6) . . . . ?
C3_3 C8_3 C9_3 C14_3 -4.3(7) . . . . ?
C14_3 C9_3 C10_3 C11_3 -1.0(9) . . . . ?
C8_3 C9_3 C10_3 C11_3 179.8(6) . . . . ?
C9_3 C10_3 C11_3 C12_3 0.5(9) . . . . ?
C10_3 C11_3 C12_3 C13_3 -1.7(9) . . . . ?
C11_3 C12_3 C13_3 C14_3 3.4(8) . . . . ?
C11_3 C12_3 C13_3 B2_3 -178.2(5) . . . . ?
C2_3 B2_3 C13_3 C14_3 4.1(7) . . . . ?
C15_3 B2_3 C13_3 C14_3 -175.9(5) . . . . ?
C2_3 B2_3 C13_3 C12_3 -174.2(5) . . . . ?
C15_3 B2_3 C13_3 C12_3 5.7(8) . . . . ?
C12_3 C13_3 C14_3 C9_3 -4.0(8) . . . . ?
B2_3 C13_3 C14_3 C9_3 177.5(5) . . . . ?
C12_3 C13_3 C14_3 B1_3 174.8(5) . . . . ?
B2_3 C13_3 C14_3 B1_3 -3.8(8) . . . . ?
C10_3 C9_3 C14_3 C13_3 2.8(9) . . . . ?
C8_3 C9_3 C14_3 C13_3 -177.8(5) . . . . ?
C10_3 C9_3 C14_3 B1_3 -176.1(5) . . . . ?
C8_3 C9_3 C14_3 B1_3 3.3(7) . . . . ?
C1_3 B1_3 C14_3 C13_3 -0.1(8) . . . . ?
C3_3 B1_3 C14_3 C13_3 179.9(6) . . . . ?
C1_3 B1_3 C14_3 C9_3 178.7(5) . . . . ?
C3_3 B1_3 C14_3 C9_3 -1.3(6) . . . . ?
C13_3 B2_3 C15_3 C16_3 -116.1(6) . . . . ?
C2_3 B2_3 C15_3 C16_3 63.8(7) . . . . ?
C13_3 B2_3 C15_3 C20_3 60.8(7) . . . . ?
C2_3 B2_3 C15_3 C20_3 -119.3(5) . . . . ?
C20_3 C15_3 C16_3 C17_3 -2.4(9) . . . . ?
B2_3 C15_3 C16_3 C17_3 174.6(6) . . . . ?
C15_3 C16_3 C17_3 C18_3 3.7(10) . . . . ?
C16_3 C17_3 C18_3 C19_3 -2.5(11) . . . . ?
C17_3 C18_3 C19_3 C20_3 0.0(11) . . . . ?
C18_3 C19_3 C20_3 C15_3 1.2(9) . . . . ?
C18_3 C19_3 C20_3 C21_3 -179.6(6) . . . . ?
C16_3 C15_3 C20_3 C19_3 -0.1(8) . . . . ?
B2_3 C15_3 C20_3 C19_3 -177.1(5) . . . . ?
C16_3 C15_3 C20_3 C21_3 -179.2(5) . . . . ?
B2_3 C15_3 C20_3 C21_3 3.7(7) . . . . ?
C19_3 C20_3 C21_3 C26_3 54.7(8) . . . . ?
C15_3 C20_3 C21_3 C26_3 -126.1(6) . . . . ?
C19_3 C20_3 C21_3 C22_3 -126.3(6) . . . . ?
C15_3 C20_3 C21_3 C22_3 52.9(7) . . . . ?
C26_3 C21_3 C22_3 C23_3 -0.8(8) . . . . ?
C20_3 C21_3 C22_3 C23_3 -179.9(5) . . . . ?
C21_3 C22_3 C23_3 C24_3 -0.7(8) . . . . ?
C22_3 C23_3 C24_3 C25_3 3.8(9) . . . . ?
C23_3 C24_3 C25_3 C26_3 -5.3(10) . . . . ?
C22_3 C21_3 C26_3 C25_3 -0.6(9) . . . . ?
C20_3 C21_3 C26_3 C25_3 178.5(6) . . . . ?
C24_3 C25_3 C26_3 C21_3 3.8(10) . . . . ?
C1_3 C2_3 C27_3 C28_3 2.7(8) . . . . ?
B2_3 C2_3 C27_3 C28_3 -176.6(5) . . . . ?
C2_3 C27_3 C28_3 C29_3 -0.9(8) . . . . ?
C27_3 C28_3 C29_3 C30_3 -3.1(9) . . . . ?
C28_3 C29_3 C30_3 C1_3 5.3(9) . . . . ?
C2_3 C1_3 C30_3 C29_3 -3.3(8) . . . . ?
B1_3 C1_3 C30_3 C29_3 178.9(5) . . . . ?
C3_4 B1_4 C1_4 C30_4 -3.5(10) . . . . ?
C14_4 B1_4 C1_4 C30_4 178.8(5) . . . . ?
C3_4 B1_4 C1_4 C2_4 175.4(6) . . . . ?
C14_4 B1_4 C1_4 C2_4 -2.3(7) . . . . ?
C30_4 C1_4 C2_4 C27_4 1.3(7) . . . . ?
B1_4 C1_4 C2_4 C27_4 -177.6(5) . . . . ?
C30_4 C1_4 C2_4 B2_4 -177.7(5) . . . . ?
B1_4 C1_4 C2_4 B2_4 3.4(7) . . . . ?
C13_4 B2_4 C2_4 C27_4 -178.7(5) . . . . ?
C15_4 B2_4 C2_4 C27_4 -1.1(8) . . . . ?
C13_4 B2_4 C2_4 C1_4 0.3(8) . . . . ?
C15_4 B2_4 C2_4 C1_4 177.9(5) . . . . ?
C1_4 B1_4 C3_4 C4_4 -0.2(12) . . . . ?
C14_4 B1_4 C3_4 C4_4 177.8(7) . . . . ?
C1_4 B1_4 C3_4 C8_4 -178.0(6) . . . . ?
C14_4 B1_4 C3_4 C8_4 0.0(6) . . . . ?
C8_4 C3_4 C4_4 C5_4 -0.4(9) . . . . ?
B1_4 C3_4 C4_4 C5_4 -178.0(6) . . . . ?
C3_4 C4_4 C5_4 C6_4 2.8(10) . . . . ?
C4_4 C5_4 C6_4 C7_4 -3.6(10) . . . . ?
C5_4 C6_4 C7_4 C8_4 2.1(10) . . . . ?
C4_4 C3_4 C8_4 C7_4 -1.0(10) . . . . ?
B1_4 C3_4 C8_4 C7_4 177.2(6) . . . . ?
C4_4 C3_4 C8_4 C9_4 -178.9(6) . . . . ?
B1_4 C3_4 C8_4 C9_4 -0.7(8) . . . . ?
C6_4 C7_4 C8_4 C3_4 0.2(10) . . . . ?
C6_4 C7_4 C8_4 C9_4 177.9(7) . . . . ?
C3_4 C8_4 C9_4 C10_4 -175.9(6) . . . . ?
C7_4 C8_4 C9_4 C10_4 6.3(13) . . . . ?
C3_4 C8_4 C9_4 C14_4 1.2(8) . . . . ?
C7_4 C8_4 C9_4 C14_4 -176.7(6) . . . . ?
C14_4 C9_4 C10_4 C11_4 -0.2(9) . . . . ?
C8_4 C9_4 C10_4 C11_4 176.6(7) . . . . ?
C9_4 C10_4 C11_4 C12_4 1.4(9) . . . . ?
C10_4 C11_4 C12_4 C13_4 -1.1(9) . . . . ?
C11_4 C12_4 C13_4 C14_4 -0.4(8) . . . . ?
C11_4 C12_4 C13_4 B2_4 176.7(5) . . . . ?
C2_4 B2_4 C13_4 C14_4 -5.3(8) . . . . ?
C15_4 B2_4 C13_4 C14_4 177.1(5) . . . . ?
C2_4 B2_4 C13_4 C12_4 177.6(5) . . . . ?
C15_4 B2_4 C13_4 C12_4 0.0(9) . . . . ?
C12_4 C13_4 C14_4 C9_4 1.7(9) . . . . ?
B2_4 C13_4 C14_4 C9_4 -175.9(5) . . . . ?
C12_4 C13_4 C14_4 B1_4 -175.7(5) . . . . ?
B2_4 C13_4 C14_4 B1_4 6.7(9) . . . . ?
C10_4 C9_4 C14_4 C13_4 -1.4(10) . . . . ?
C8_4 C9_4 C14_4 C13_4 -178.9(6) . . . . ?
C10_4 C9_4 C14_4 B1_4 176.4(5) . . . . ?
C8_4 C9_4 C14_4 B1_4 -1.1(7) . . . . ?
C3_4 B1_4 C14_4 C13_4 178.5(6) . . . . ?
C1_4 B1_4 C14_4 C13_4 -3.1(9) . . . . ?
C3_4 B1_4 C14_4 C9_4 0.7(6) . . . . ?
C1_4 B1_4 C14_4 C9_4 179.2(5) . . . . ?
C13_4 B2_4 C15_4 C20_4 -60.6(7) . . . . ?
C2_4 B2_4 C15_4 C20_4 121.8(6) . . . . ?
C13_4 B2_4 C15_4 C16_4 115.0(6) . . . . ?
C2_4 B2_4 C15_4 C16_4 -62.6(7) . . . . ?
C20_4 C15_4 C16_4 C17_4 2.6(9) . . . . ?
B2_4 C15_4 C16_4 C17_4 -173.0(5) . . . . ?
C15_4 C16_4 C17_4 C18_4 -3.2(9) . . . . ?
C16_4 C17_4 C18_4 C19_4 1.7(9) . . . . ?
C17_4 C18_4 C19_4 C20_4 0.3(9) . . . . ?
C16_4 C15_4 C20_4 C19_4 -0.6(8) . . . . ?
B2_4 C15_4 C20_4 C19_4 174.9(5) . . . . ?
C16_4 C15_4 C20_4 C21_4 179.5(5) . . . . ?
B2_4 C15_4 C20_4 C21_4 -5.0(8) . . . . ?
C18_4 C19_4 C20_4 C15_4 -0.9(9) . . . . ?
C18_4 C19_4 C20_4 C21_4 179.1(5) . . . . ?
C15_4 C20_4 C21_4 C22_4 -53.1(8) . . . . ?
C19_4 C20_4 C21_4 C22_4 127.0(6) . . . . ?
C15_4 C20_4 C21_4 C26_4 126.0(6) . . . . ?
C19_4 C20_4 C21_4 C26_4 -53.9(8) . . . . ?
C26_4 C21_4 C22_4 C23_4 0.8(9) . . . . ?
C20_4 C21_4 C22_4 C23_4 179.9(5) . . . . ?
C21_4 C22_4 C23_4 C24_4 -1.1(9) . . . . ?
C22_4 C23_4 C24_4 C25_4 1.4(9) . . . . ?
C23_4 C24_4 C25_4 C26_4 -1.3(9) . . . . ?
C24_4 C25_4 C26_4 C21_4 0.9(10) . . . . ?
C22_4 C21_4 C26_4 C25_4 -0.7(9) . . . . ?
C20_4 C21_4 C26_4 C25_4 -179.8(6) . . . . ?
C1_4 C2_4 C27_4 C28_4 -3.0(8) . . . . ?
B2_4 C2_4 C27_4 C28_4 176.0(5) . . . . ?
C2_4 C27_4 C28_4 C29_4 0.6(9) . . . . ?
C27_4 C28_4 C29_4 C30_4 3.6(9) . . . . ?
C28_4 C29_4 C30_4 C1_4 -5.4(9) . . . . ?
C2_4 C1_4 C30_4 C29_4 2.9(8) . . . . ?
B1_4 C1_4 C30_4 C29_4 -178.2(5) . . . . ?

_refine_diff_density_max         0.394
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.061


