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

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

data_rom66
_database_code_depnum_ccdc_archive 'CCDC 1934904'
loop_
_audit_author_name
_audit_author_address
'Sophia Lipstman'
;Tel Aviv University
Israel
;
_audit_update_record             
;
2019-06-18 deposited with the CCDC.	2019-08-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H20 B10 O2'
_chemical_formula_sum            'C16 H20 B10 O2'
_chemical_formula_weight         352.42

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'
O O 0.0106 0.0060 '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      triclinic
_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                   11.2245(3)
_cell_length_b                   11.4449(4)
_cell_length_c                   16.0926(6)
_cell_angle_alpha                75.207(2)
_cell_angle_beta                 79.295(2)
_cell_angle_gamma                71.188(2)
_cell_volume                     1879.90(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    18510
_cell_measurement_theta_min      1.923
_cell_measurement_theta_max      26.503

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_F_000             728
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.318
_exptl_crystal_size_mid          0.242
_exptl_crystal_size_min          0.048
_exptl_absorpt_coefficient_mu    0.070
_shelx_estimated_absorpt_T_min   0.978
_shelx_estimated_absorpt_T_max   0.997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.980
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_process_details   'Sadabs, Bruker-AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS micro-focus'
_diffrn_measurement_device_type  'ApexDuo, Bruker-AXS'
_diffrn_measurement_method       '0.5 deg. φ and ω scans'
_diffrn_detector_area_resol_mean 1.75
_diffrn_reflns_number            18510
_diffrn_reflns_av_unetI/netI     0.0587
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.923
_diffrn_reflns_theta_max         26.503
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7705
_reflns_number_gt                5493
_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, Bruker-AXS'
_computing_cell_refinement       'Saint, Bruker-AXS'
_computing_data_reduction        'Saint, Bruker-AXS'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0582P)²+0.5153P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7705
_refine_ls_number_parameters     585
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0511
_refine_ls_wR_factor_ref         0.1354
_refine_ls_wR_factor_gt          0.1177
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.07910(18) 0.55369(19) 0.56935(13) 0.0274(5) Uani 1 1 d . . . . .
H1 H 0.161459 0.495396 0.567761 0.033 Uiso 1 1 calc R U . . .
C2 C 0.0449(2) 0.6495(2) 0.49869(14) 0.0356(5) Uani 1 1 d . . . . .
H2 H 0.102626 0.655780 0.447638 0.043 Uiso 1 1 calc R U . . .
C3 C -0.0743(2) 0.7368(2) 0.50223(15) 0.0356(5) Uani 1 1 d . . . . .
H3 H -0.097348 0.803559 0.453737 0.043 Uiso 1 1 calc R U . . .
C4 C -0.1587(2) 0.7273(2) 0.57520(14) 0.0331(5) Uani 1 1 d . . . . .
H4 H -0.239807 0.787795 0.577136 0.040 Uiso 1 1 calc R U . . .
C5 C -0.12652(18) 0.63020(18) 0.64612(13) 0.0275(5) Uani 1 1 d . . . . .
H5 H -0.185572 0.623629 0.696445 0.033 Uiso 1 1 calc R U . . .
C6 C -0.00760(17) 0.54233(17) 0.64351(12) 0.0220(4) Uani 1 1 d . . . . .
C7 C 0.04123(17) 0.44098(17) 0.71741(12) 0.0216(4) Uani 1 1 d . . . . .
O8 O 0.15106(12) 0.41186(13) 0.72985(9) 0.0316(4) Uani 1 1 d . . . . .
C9 C -0.04262(16) 0.36581(17) 0.78032(12) 0.0196(4) Uani 1 1 d . . . . .
B10 B -0.0822(2) 0.2465(2) 0.75492(15) 0.0226(5) Uani 1 1 d . . . . .
H10 H -0.0548(17) 0.2356(17) 0.6889(13) 0.023(5) Uiso 1 1 d . . . . .
B11 B -0.20070(19) 0.3820(2) 0.78065(15) 0.0211(5) Uani 1 1 d . . . . .
H11 H -0.2510(18) 0.4530(19) 0.7305(13) 0.029(5) Uiso 1 1 d . . . . .
B12 B -0.14837(18) 0.4344(2) 0.85826(14) 0.0190(4) Uani 1 1 d . . . . .
H12 H -0.1585(16) 0.5365(17) 0.8564(12) 0.017(5) Uiso 1 1 d . . . . .
B13 B -0.25866(19) 0.3473(2) 0.89123(14) 0.0197(5) Uani 1 1 d . . . . .
H13 H -0.3570(17) 0.3948(17) 0.9166(12) 0.023(5) Uiso 1 1 d . . . . .
B14 B -0.2198(2) 0.2310(2) 0.82751(15) 0.0232(5) Uani 1 1 d . . . . .
H14 H -0.2917(18) 0.2003(18) 0.8083(13) 0.025(5) Uiso 1 1 d . . . . .
B15 B -0.1764(2) 0.1872(2) 0.93449(15) 0.0222(5) Uani 1 1 d . . . . .
H15 H -0.2183(17) 0.1277(18) 0.9882(13) 0.024(5) Uiso 1 1 d . . . . .
B16 B -0.12969(18) 0.3118(2) 0.95345(14) 0.0199(5) Uani 1 1 d . . . . .
H16 H -0.1344(16) 0.3374(17) 1.0140(12) 0.019(5) Uiso 1 1 d . . . . .
B17 B -0.01340(19) 0.17365(19) 0.92827(14) 0.0194(5) Uani 1 1 d . . . . .
H17 H 0.0525(18) 0.1163(19) 0.9723(13) 0.029(5) Uiso 1 1 d . . . . .
B18 B -0.06732(19) 0.1242(2) 0.84972(15) 0.0224(5) Uani 1 1 d . . . . .
H18 H -0.0393(16) 0.0230(17) 0.8465(12) 0.018(5) Uiso 1 1 d . . . . .
B19 B 0.04478(19) 0.2092(2) 0.81743(15) 0.0212(5) Uani 1 1 d . . . . .
H19 H 0.1401(17) 0.1815(17) 0.7877(12) 0.020(5) Uiso 1 1 d . . . . .
C20 C -0.00117(16) 0.32123(16) 0.88013(12) 0.0173(4) Uani 1 1 d . . . . .
C21 C 0.09009(16) 0.38313(18) 0.90230(12) 0.0202(4) Uani 1 1 d . . . . .
O22 O 0.04859(12) 0.49483(12) 0.90228(9) 0.0287(3) Uani 1 1 d . . . . .
C23 C 0.21883(16) 0.31045(18) 0.92742(12) 0.0213(4) Uani 1 1 d . . . . .
C24 C 0.28737(18) 0.19063(19) 0.91422(14) 0.0306(5) Uani 1 1 d . . . . .
H24 H 0.249633 0.144414 0.891033 0.037 Uiso 1 1 calc R U . . .
C25 C 0.41036(19) 0.1384(2) 0.93472(16) 0.0386(6) Uani 1 1 d . . . . .
H25 H 0.457618 0.057295 0.924028 0.046 Uiso 1 1 calc R U . . .
C26 C 0.46533(19) 0.2035(2) 0.97079(15) 0.0364(5) Uani 1 1 d . . . . .
H26 H 0.550011 0.167154 0.984646 0.044 Uiso 1 1 calc R U . . .
C27 C 0.39707(19) 0.3206(2) 0.98643(14) 0.0331(5) Uani 1 1 d . . . . .
H27 H 0.433980 0.364233 1.012494 0.040 Uiso 1 1 calc R U . . .
C28 C 0.27480(18) 0.37528(19) 0.96443(13) 0.0268(4) Uani 1 1 d . . . . .
H28 H 0.228655 0.457002 0.974435 0.032 Uiso 1 1 calc R U . . .
C29 C 0.62783(19) 0.28685(19) 0.54408(13) 0.0273(5) Uani 1 1 d . . . . .
H29 H 0.700736 0.304680 0.509422 0.033 Uiso 1 1 calc R U . . .
C30 C 0.5739(2) 0.3437(2) 0.61405(14) 0.0333(5) Uani 1 1 d . . . . .
H30 H 0.610854 0.399525 0.627559 0.040 Uiso 1 1 calc R U . . .
C31 C 0.4668(2) 0.3199(2) 0.66425(15) 0.0361(5) Uani 1 1 d . . . . .
H31 H 0.430306 0.358920 0.712149 0.043 Uiso 1 1 calc R U . . .
C32 C 0.4134(2) 0.2391(2) 0.64439(15) 0.0350(5) Uani 1 1 d . . . . .
H32 H 0.339074 0.223602 0.678247 0.042 Uiso 1 1 calc R U . . .
C33 C 0.46711(18) 0.18048(18) 0.57561(13) 0.0274(5) Uani 1 1 d . . . . .
H33 H 0.430139 0.124006 0.562996 0.033 Uiso 1 1 calc R U . . .
C34 C 0.57517(17) 0.20372(17) 0.52467(12) 0.0195(4) Uani 1 1 d . . . . .
C35 C 0.63141(16) 0.12776(17) 0.45693(12) 0.0192(4) Uani 1 1 d . . . . .
O36 O 0.66129(12) 0.01393(12) 0.47573(9) 0.0269(3) Uani 1 1 d . . . . .
C37 C 0.62771(15) 0.19372(16) 0.36065(12) 0.0166(4) Uani 1 1 d . . . . .
B38 B 0.49634(19) 0.3115(2) 0.32840(14) 0.0196(5) Uani 1 1 d . . . . .
H38 H 0.4218(17) 0.3408(17) 0.3791(13) 0.022(5) Uiso 1 1 d . . . . .
B39 B 0.53058(19) 0.1572(2) 0.30761(15) 0.0207(5) Uani 1 1 d . . . . .
H39 H 0.4749(18) 0.0959(19) 0.3481(13) 0.031(6) Uiso 1 1 d . . . . .
B40 B 0.55206(19) 0.4075(2) 0.23434(14) 0.0207(5) Uani 1 1 d . . . . .
H40 H 0.5058(18) 0.5122(19) 0.2174(13) 0.028(5) Uiso 1 1 d . . . . .
B41 B 0.48273(19) 0.2926(2) 0.22458(14) 0.0217(5) Uani 1 1 d . . . . .
H41 H 0.3920(17) 0.3170(17) 0.2020(12) 0.020(5) Uiso 1 1 d . . . . .
B42 B 0.60735(19) 0.1580(2) 0.20043(15) 0.0218(5) Uani 1 1 d . . . . .
H42 H 0.5979(18) 0.0962(19) 0.1607(13) 0.031(5) Uiso 1 1 d . . . . .
B43 B 0.69828(19) 0.0942(2) 0.28868(14) 0.0207(5) Uani 1 1 d . . . . .
H43 H 0.7512(18) -0.0030(19) 0.3188(13) 0.030(5) Uiso 1 1 d . . . . .
B44 B 0.61982(19) 0.3141(2) 0.15530(15) 0.0223(5) Uani 1 1 d . . . . .
H44 H 0.6182(17) 0.3561(17) 0.0880(13) 0.022(5) Uiso 1 1 d . . . . .
B45 B 0.75292(19) 0.1916(2) 0.19450(14) 0.0209(5) Uani 1 1 d . . . . .
H45 H 0.8412(17) 0.1494(17) 0.1597(12) 0.018(5) Uiso 1 1 d . . . . .
B46 B 0.71923(19) 0.3451(2) 0.21557(14) 0.0201(5) Uani 1 1 d . . . . .
H46 H 0.7872(18) 0.3988(18) 0.1932(13) 0.027(5) Uiso 1 1 d . . . . .
B47 B 0.64148(19) 0.34411(19) 0.32310(14) 0.0183(4) Uani 1 1 d . . . . .
H47 H 0.6657(16) 0.3878(17) 0.3656(12) 0.019(5) Uiso 1 1 d . . . . .
C49 C 0.87582(16) 0.16600(17) 0.34389(13) 0.0200(4) Uani 1 1 d . . . . .
C48 C 0.75781(16) 0.21227(17) 0.29526(12) 0.0178(4) Uani 1 1 d . . . . .
O50 O 0.85727(12) 0.14751(13) 0.42224(9) 0.0273(3) Uani 1 1 d . . . . .
C51 C 1.00510(16) 0.13905(17) 0.29712(13) 0.0210(4) Uani 1 1 d . . . . .
C52 C 1.03808(17) 0.20517(18) 0.21537(13) 0.0249(4) Uani 1 1 d . . . . .
H52 H 0.974658 0.269176 0.184285 0.030 Uiso 1 1 calc R U . . .
C53 C 1.16290(18) 0.1779(2) 0.17928(14) 0.0301(5) Uani 1 1 d . . . . .
H53 H 1.185551 0.224540 0.123963 0.036 Uiso 1 1 calc R U . . .
C54 C 1.25496(18) 0.0830(2) 0.22354(15) 0.0332(5) Uani 1 1 d . . . . .
H54 H 1.340468 0.063552 0.197956 0.040 Uiso 1 1 calc R U . . .
C55 C 1.22374(18) 0.0164(2) 0.30434(15) 0.0340(5) Uani 1 1 d . . . . .
H55 H 1.287539 -0.049063 0.334176 0.041 Uiso 1 1 calc R U . . .
C56 C 1.09944(17) 0.04458(19) 0.34223(14) 0.0272(5) Uani 1 1 d . . . . .
H56 H 1.078170 0.000041 0.398636 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
C1 C2 1.377(3) . ?
C1 C6 1.400(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.389(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.370(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.389(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.479(3) . ?
C7 O8 1.210(2) . ?
C7 C9 1.541(3) . ?
C9 C20 1.662(2) . ?
C9 B12 1.716(3) . ?
C9 B11 1.723(3) . ?
C9 B10 1.724(3) . ?
C9 B19 1.752(3) . ?
B10 B11 1.772(3) . ?
B10 B19 1.774(3) . ?
B10 B18 1.780(3) . ?
B10 B14 1.784(3) . ?
B10 H10 1.08(2) . ?
B11 B14 1.765(3) . ?
B11 B13 1.767(3) . ?
B11 B12 1.774(3) . ?
B11 H11 1.08(2) . ?
B12 B13 1.758(3) . ?
B12 C20 1.770(3) . ?
B12 B16 1.786(3) . ?
B12 H12 1.131(18) . ?
B13 B14 1.780(3) . ?
B13 B15 1.786(3) . ?
B13 B16 1.793(3) . ?
B13 H13 1.114(18) . ?
B14 B15 1.779(3) . ?
B14 B18 1.790(3) . ?
B14 H14 1.097(19) . ?
B15 B17 1.772(3) . ?
B15 B16 1.779(3) . ?
B15 B18 1.787(3) . ?
B15 H15 1.09(2) . ?
B16 C20 1.699(3) . ?
B16 B17 1.780(3) . ?
B16 H16 1.075(19) . ?
B17 C20 1.707(3) . ?
B17 B19 1.772(3) . ?
B17 B18 1.776(3) . ?
B17 H17 1.06(2) . ?
B18 B19 1.757(3) . ?
B18 H18 1.110(18) . ?
B19 C20 1.723(3) . ?
B19 H19 1.069(18) . ?
C20 C21 1.553(2) . ?
C21 O22 1.211(2) . ?
C21 C23 1.488(2) . ?
C23 C24 1.388(3) . ?
C23 C28 1.402(3) . ?
C24 C25 1.381(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.387(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.373(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.383(3) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.387(3) . ?
C29 C34 1.391(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.382(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.376(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.382(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.393(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.489(3) . ?
C35 O36 1.207(2) . ?
C35 C37 1.542(2) . ?
C37 C48 1.673(2) . ?
C37 B38 1.705(3) . ?
C37 B39 1.707(3) . ?
C37 B47 1.720(3) . ?
C37 B43 1.737(3) . ?
B38 B47 1.768(3) . ?
B38 B40 1.770(3) . ?
B38 B41 1.778(3) . ?
B38 B39 1.787(3) . ?
B38 H38 1.088(19) . ?
B39 B41 1.774(3) . ?
B39 B42 1.778(3) . ?
B39 B43 1.783(3) . ?
B39 H39 1.10(2) . ?
B40 B47 1.763(3) . ?
B40 B44 1.775(3) . ?
B40 B46 1.777(3) . ?
B40 B41 1.781(3) . ?
B40 H40 1.124(19) . ?
B41 B44 1.771(3) . ?
B41 B42 1.787(3) . ?
B41 H41 1.073(18) . ?
B42 B43 1.766(3) . ?
B42 B45 1.776(3) . ?
B42 B44 1.788(3) . ?
B42 H42 1.11(2) . ?
B43 C48 1.722(3) . ?
B43 B45 1.774(3) . ?
B43 H43 1.11(2) . ?
B44 B45 1.773(3) . ?
B44 B46 1.773(3) . ?
B44 H44 1.068(19) . ?
B45 C48 1.711(3) . ?
B45 B46 1.781(3) . ?
B45 H45 1.073(18) . ?
B46 C48 1.711(3) . ?
B46 B47 1.786(3) . ?
B46 H46 1.09(2) . ?
B47 C48 1.743(3) . ?
B47 H47 1.059(19) . ?
C49 O50 1.214(2) . ?
C49 C51 1.480(3) . ?
C49 C48 1.539(2) . ?
C51 C52 1.390(3) . ?
C51 C56 1.401(3) . ?
C52 C53 1.381(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.382(3) . ?
C53 H53 0.9500 . ?
C54 C55 1.375(3) . ?
C54 H54 0.9500 . ?
C55 C56 1.384(3) . ?
C55 H55 0.9500 . ?
C56 H56 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
C2 C1 C6 119.92(19) . . ?
C2 C1 H1 120.0 . . ?
C6 C1 H1 120.0 . . ?
C1 C2 C3 119.9(2) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C4 C3 C2 120.4(2) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 120.4(2) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C6 119.81(19) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C5 C6 C1 119.60(18) . . ?
C5 C6 C7 124.66(17) . . ?
C1 C6 C7 115.50(17) . . ?
O8 C7 C6 120.66(17) . . ?
O8 C7 C9 116.96(16) . . ?
C6 C7 C9 122.37(16) . . ?
C7 C9 C20 112.37(14) . . ?
C7 C9 B12 119.14(15) . . ?
C20 C9 B12 63.17(11) . . ?
C7 C9 B11 128.82(15) . . ?
C20 C9 B11 111.42(14) . . ?
B12 C9 B11 62.09(12) . . ?
C7 C9 B10 122.86(16) . . ?
C20 C9 B10 109.85(14) . . ?
B12 C9 B10 113.47(14) . . ?
B11 C9 B10 61.86(12) . . ?
C7 C9 B19 111.31(14) . . ?
C20 C9 B19 60.56(11) . . ?
B12 C9 B19 114.45(14) . . ?
B11 C9 B19 112.51(14) . . ?
B10 C9 B19 61.36(12) . . ?
C9 B10 B11 59.03(11) . . ?
C9 B10 B19 60.09(11) . . ?
B11 B10 B19 109.16(16) . . ?
C9 B10 B18 105.42(15) . . ?
B11 B10 B18 108.21(16) . . ?
B19 B10 B18 59.26(12) . . ?
C9 B10 B14 104.85(15) . . ?
B11 B10 B14 59.52(12) . . ?
B19 B10 B14 107.87(16) . . ?
B18 B10 B14 60.31(12) . . ?
C9 B10 H10 115.5(10) . . ?
B11 B10 H10 121.0(10) . . ?
B19 B10 H10 115.3(10) . . ?
B18 B10 H10 127.0(10) . . ?
B14 B10 H10 131.2(10) . . ?
C9 B11 B14 105.73(14) . . ?
C9 B11 B13 104.75(14) . . ?
B14 B11 B13 60.52(13) . . ?
C9 B11 B10 59.11(11) . . ?
B14 B11 B10 60.58(12) . . ?
B13 B11 B10 108.70(15) . . ?
C9 B11 B12 58.78(11) . . ?
B14 B11 B12 108.46(15) . . ?
B13 B11 B12 59.52(12) . . ?
B10 B11 B12 108.49(14) . . ?
C9 B11 H11 118.1(10) . . ?
B14 B11 H11 127.7(10) . . ?
B13 B11 H11 126.2(11) . . ?
B10 B11 H11 120.4(11) . . ?
B12 B11 H11 117.7(11) . . ?
C9 B12 B13 105.44(15) . . ?
C9 B12 C20 56.92(10) . . ?
B13 B12 C20 104.24(14) . . ?
C9 B12 B11 59.13(11) . . ?
B13 B12 B11 60.06(12) . . ?
C20 B12 B11 104.22(14) . . ?
C9 B12 B16 103.78(14) . . ?
B13 B12 B16 60.78(12) . . ?
C20 B12 B16 57.08(11) . . ?
B11 B12 B16 107.89(15) . . ?
C9 B12 H12 117.2(9) . . ?
B13 B12 H12 131.2(9) . . ?
C20 B12 H12 118.1(9) . . ?
B11 B12 H12 124.4(9) . . ?
B16 B12 H12 124.5(9) . . ?
B12 B13 B11 60.42(12) . . ?
B12 B13 B14 108.49(15) . . ?
B11 B13 B14 59.67(13) . . ?
B12 B13 B15 108.43(14) . . ?
B11 B13 B15 107.53(15) . . ?
B14 B13 B15 59.86(12) . . ?
B12 B13 B16 60.40(11) . . ?
B11 B13 B16 107.87(14) . . ?
B14 B13 B16 107.52(14) . . ?
B15 B13 B16 59.61(12) . . ?
B12 B13 H13 118.9(10) . . ?
B11 B13 H13 122.2(10) . . ?
B14 B13 H13 124.1(10) . . ?
B15 B13 H13 123.0(10) . . ?
B16 B13 H13 120.4(10) . . ?
B11 B14 B15 107.95(16) . . ?
B11 B14 B13 59.82(12) . . ?
B15 B14 B13 60.24(12) . . ?
B11 B14 B10 59.90(12) . . ?
B15 B14 B10 107.51(15) . . ?
B13 B14 B10 107.60(15) . . ?
B11 B14 B18 108.05(15) . . ?
B15 B14 B18 60.08(12) . . ?
B13 B14 B18 108.34(15) . . ?
B10 B14 B18 59.74(12) . . ?
B11 B14 H14 120.7(10) . . ?
B15 B14 H14 123.5(10) . . ?
B13 B14 H14 122.7(10) . . ?
B10 B14 H14 120.4(10) . . ?
B18 B14 H14 121.5(10) . . ?
B17 B15 B16 60.16(12) . . ?
B17 B15 B14 108.43(15) . . ?
B16 B15 B14 108.19(15) . . ?
B17 B15 B13 108.72(15) . . ?
B16 B15 B13 60.40(12) . . ?
B14 B15 B13 59.90(12) . . ?
B17 B15 B18 59.89(12) . . ?
B16 B15 B18 107.91(15) . . ?
B14 B15 B18 60.27(12) . . ?
B13 B15 B18 108.22(15) . . ?
B17 B15 H15 118.9(10) . . ?
B16 B15 H15 119.9(10) . . ?
B14 B15 H15 124.1(10) . . ?
B13 B15 H15 122.7(10) . . ?
B18 B15 H15 121.9(10) . . ?
C20 B16 B15 104.91(15) . . ?
C20 B16 B17 58.71(11) . . ?
B15 B16 B17 59.72(12) . . ?
C20 B16 B12 60.98(11) . . ?
B15 B16 B12 107.48(15) . . ?
B17 B16 B12 109.40(15) . . ?
C20 B16 B13 105.72(15) . . ?
B15 B16 B13 60.00(12) . . ?
B17 B16 B13 108.05(16) . . ?
B12 B16 B13 58.82(12) . . ?
C20 B16 H16 117.7(10) . . ?
B15 B16 H16 128.2(10) . . ?
B17 B16 H16 120.2(10) . . ?
B12 B16 H16 118.0(10) . . ?
B13 B16 H16 126.6(9) . . ?
C20 B17 B15 104.91(14) . . ?
C20 B17 B19 59.34(12) . . ?
B15 B17 B19 107.79(15) . . ?
C20 B17 B18 105.16(15) . . ?
B15 B17 B18 60.48(12) . . ?
B19 B17 B18 59.36(12) . . ?
C20 B17 B16 58.30(11) . . ?
B15 B17 B16 60.12(12) . . ?
B19 B17 B16 107.85(15) . . ?
B18 B17 B16 108.34(14) . . ?
C20 B17 H17 117.5(11) . . ?
B15 B17 H17 128.7(11) . . ?
B19 B17 H17 117.8(11) . . ?
B18 B17 H17 126.6(11) . . ?
B16 B17 H17 120.6(11) . . ?
B19 B18 B17 60.21(12) . . ?
B19 B18 B10 60.20(12) . . ?
B17 B18 B10 107.95(15) . . ?
B19 B18 B15 107.79(15) . . ?
B17 B18 B15 59.63(12) . . ?
B10 B18 B15 107.34(15) . . ?
B19 B18 B14 108.32(15) . . ?
B17 B18 B14 107.73(15) . . ?
B10 B18 B14 59.95(12) . . ?
B15 B18 B14 59.65(12) . . ?
B19 B18 H18 120.0(9) . . ?
B17 B18 H18 120.9(9) . . ?
B10 B18 H18 121.9(10) . . ?
B15 B18 H18 123.1(10) . . ?
B14 B18 H18 123.2(9) . . ?
C20 B19 C9 57.14(11) . . ?
C20 B19 B18 105.30(15) . . ?
C9 B19 B18 105.22(14) . . ?
C20 B19 B17 58.44(12) . . ?
C9 B19 B17 104.48(14) . . ?
B18 B19 B17 60.43(12) . . ?
C20 B19 B10 104.84(14) . . ?
C9 B19 B10 58.55(11) . . ?
B18 B19 B10 60.54(12) . . ?
B17 B19 B10 108.39(15) . . ?
C20 B19 H19 120.6(10) . . ?
C9 B19 H19 115.8(10) . . ?
B18 B19 H19 129.8(10) . . ?
B17 B19 H19 128.5(10) . . ?
B10 B19 H19 119.4(10) . . ?
C21 C20 C9 117.87(14) . . ?
C21 C20 B16 116.23(15) . . ?
C9 C20 B16 110.16(13) . . ?
C21 C20 B17 125.14(14) . . ?
C9 C20 B17 111.58(14) . . ?
B16 C20 B17 62.99(12) . . ?
C21 C20 B19 124.18(14) . . ?
C9 C20 B19 62.30(11) . . ?
B16 C20 B19 114.02(14) . . ?
B17 C20 B19 62.22(12) . . ?
C21 C20 B12 110.73(14) . . ?
C9 C20 B12 59.91(11) . . ?
B16 C20 B12 61.93(11) . . ?
B17 C20 B12 113.62(13) . . ?
B19 C20 B12 113.18(14) . . ?
O22 C21 C23 120.67(16) . . ?
O22 C21 C20 116.18(15) . . ?
C23 C21 C20 123.06(16) . . ?
C24 C23 C28 118.99(17) . . ?
C24 C23 C21 126.42(17) . . ?
C28 C23 C21 114.53(17) . . ?
C25 C24 C23 120.15(19) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 120.5(2) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C27 C26 C25 119.83(18) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C26 C27 C28 120.3(2) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C27 C28 C23 120.18(19) . . ?
C27 C28 H28 119.9 . . ?
C23 C28 H28 119.9 . . ?
C30 C29 C34 120.02(19) . . ?
C30 C29 H29 120.0 . . ?
C34 C29 H29 120.0 . . ?
C31 C30 C29 120.52(19) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C32 C31 C30 119.6(2) . . ?
C32 C31 H31 120.2 . . ?
C30 C31 H31 120.2 . . ?
C31 C32 C33 120.5(2) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
C32 C33 C34 120.35(19) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C29 C34 C33 118.98(18) . . ?
C29 C34 C35 124.86(17) . . ?
C33 C34 C35 115.97(16) . . ?
O36 C35 C34 120.73(17) . . ?
O36 C35 C37 118.65(16) . . ?
C34 C35 C37 119.55(15) . . ?
C35 C37 C48 122.42(13) . . ?
C35 C37 B38 119.66(15) . . ?
C48 C37 B38 111.17(14) . . ?
C35 C37 B39 115.03(14) . . ?
C48 C37 B39 110.63(14) . . ?
B38 C37 B39 63.18(12) . . ?
C35 C37 B47 122.03(15) . . ?
C48 C37 B47 61.82(11) . . ?
B38 C37 B47 62.16(11) . . ?
B39 C37 B47 114.36(14) . . ?
C35 C37 B43 114.68(14) . . ?
C48 C37 B43 60.62(11) . . ?
B38 C37 B43 114.39(14) . . ?
B39 C37 B43 62.36(11) . . ?
B47 C37 B43 113.90(14) . . ?
C37 B38 B47 59.34(11) . . ?
C37 B38 B40 105.02(14) . . ?
B47 B38 B40 59.77(12) . . ?
C37 B38 B41 104.58(15) . . ?
B47 B38 B41 108.10(15) . . ?
B40 B38 B41 60.27(12) . . ?
C37 B38 B39 58.47(11) . . ?
B47 B38 B39 108.20(14) . . ?
B40 B38 B39 107.91(16) . . ?
B41 B38 B39 59.68(12) . . ?
C37 B38 H38 116.7(10) . . ?
B47 B38 H38 118.0(10) . . ?
B40 B38 H38 128.1(10) . . ?
B41 B38 H38 129.0(10) . . ?
B39 B38 H38 119.4(10) . . ?
C37 B39 B41 104.67(15) . . ?
C37 B39 B42 105.36(14) . . ?
B41 B39 B42 60.40(12) . . ?
C37 B39 B43 59.64(11) . . ?
B41 B39 B43 107.80(15) . . ?
B42 B39 B43 59.47(12) . . ?
C37 B39 B38 58.35(11) . . ?
B41 B39 B38 59.91(12) . . ?
B42 B39 B38 108.38(15) . . ?
B43 B39 B38 108.24(14) . . ?
C37 B39 H39 115.2(11) . . ?
B41 B39 H39 129.0(10) . . ?
B42 B39 H39 129.9(11) . . ?
B43 B39 H39 119.1(10) . . ?
B38 B39 H39 117.3(11) . . ?
B47 B40 B38 60.05(12) . . ?
B47 B40 B44 108.46(15) . . ?
B38 B40 B44 108.05(15) . . ?
B47 B40 B46 60.62(12) . . ?
B38 B40 B46 108.43(14) . . ?
B44 B40 B46 59.90(12) . . ?
B47 B40 B41 108.19(15) . . ?
B38 B40 B41 60.10(12) . . ?
B44 B40 B41 59.74(12) . . ?
B46 B40 B41 107.83(15) . . ?
B47 B40 H40 119.4(10) . . ?
B38 B40 H40 121.4(10) . . ?
B44 B40 H40 123.0(10) . . ?
B46 B40 H40 120.4(10) . . ?
B41 B40 H40 123.7(10) . . ?
B44 B41 B39 108.07(15) . . ?
B44 B41 B38 107.85(15) . . ?
B39 B41 B38 60.41(12) . . ?
B44 B41 B40 59.96(12) . . ?
B39 B41 B40 107.99(14) . . ?
B38 B41 B40 59.64(12) . . ?
B44 B41 B42 60.33(12) . . ?
B39 B41 B42 59.92(12) . . ?
B38 B41 B42 108.39(15) . . ?
B40 B41 B42 108.30(14) . . ?
B44 B41 H41 122.8(10) . . ?
B39 B41 H41 120.2(10) . . ?
B38 B41 H41 121.2(10) . . ?
B40 B41 H41 122.9(10) . . ?
B42 B41 H41 121.0(10) . . ?
B43 B42 B45 60.11(12) . . ?
B43 B42 B39 60.40(12) . . ?
B45 B42 B39 108.08(15) . . ?
B43 B42 B41 107.96(16) . . ?
B45 B42 B41 107.42(15) . . ?
B39 B42 B41 59.68(12) . . ?
B43 B42 B44 107.61(15) . . ?
B45 B42 B44 59.66(12) . . ?
B39 B42 B44 107.15(16) . . ?
B41 B42 B44 59.40(12) . . ?
B43 B42 H42 120.6(10) . . ?
B45 B42 H42 120.8(10) . . ?
B39 B42 H42 122.2(10) . . ?
B41 B42 H42 123.3(10) . . ?
B44 B42 H42 122.7(11) . . ?
C48 B43 C37 57.87(10) . . ?
C48 B43 B42 105.24(15) . . ?
C37 B43 B42 104.61(14) . . ?
C48 B43 B45 58.57(12) . . ?
C37 B43 B45 104.82(15) . . ?
B42 B43 B45 60.21(12) . . ?
C48 B43 B39 104.93(14) . . ?
C37 B43 B39 58.00(11) . . ?
B42 B43 B39 60.13(12) . . ?
B45 B43 B39 107.94(15) . . ?
C48 B43 H43 115.7(10) . . ?
C37 B43 H43 114.7(11) . . ?
B42 B43 H43 133.7(10) . . ?
B45 B43 H43 126.1(10) . . ?
B39 B43 H43 123.5(10) . . ?
B41 B44 B45 108.24(15) . . ?
B41 B44 B46 108.44(16) . . ?
B45 B44 B46 60.30(12) . . ?
B41 B44 B40 60.30(12) . . ?
B45 B44 B40 108.41(15) . . ?
B46 B44 B40 60.10(12) . . ?
B41 B44 B42 60.26(12) . . ?
B45 B44 B42 59.83(12) . . ?
B46 B44 B42 108.29(15) . . ?
B40 B44 B42 108.51(16) . . ?
B41 B44 H44 122.8(10) . . ?
B45 B44 H44 121.3(10) . . ?
B46 B44 H44 119.6(10) . . ?
B40 B44 H44 120.5(10) . . ?
B42 B44 H44 123.2(10) . . ?
C48 B45 B44 104.83(15) . . ?
C48 B45 B43 59.19(11) . . ?
B44 B45 B43 107.94(15) . . ?
C48 B45 B42 105.30(15) . . ?
B44 B45 B42 60.51(12) . . ?
B43 B45 B42 59.68(12) . . ?
C48 B45 B46 58.65(11) . . ?
B44 B45 B46 59.86(12) . . ?
B43 B45 B46 108.15(15) . . ?
B42 B45 B46 108.48(14) . . ?
C48 B45 H45 117.3(10) . . ?
B44 B45 H45 129.4(10) . . ?
B43 B45 H45 117.0(10) . . ?
B42 B45 H45 126.2(10) . . ?
B46 B45 H45 121.0(10) . . ?
C48 B46 B44 104.78(15) . . ?
C48 B46 B40 105.22(15) . . ?
B44 B46 B40 60.00(12) . . ?
C48 B46 B45 58.62(11) . . ?
B44 B46 B45 59.84(12) . . ?
B40 B46 B45 107.96(15) . . ?
C48 B46 B47 59.75(11) . . ?
B44 B46 B47 107.50(14) . . ?
B40 B46 B47 59.30(12) . . ?
B45 B46 B47 108.38(15) . . ?
C48 B46 H46 117.6(10) . . ?
B44 B46 H46 129.0(11) . . ?
B40 B46 H46 126.5(10) . . ?
B45 B46 H46 120.9(10) . . ?
B47 B46 H46 117.5(11) . . ?
C37 B47 C48 57.78(10) . . ?
C37 B47 B40 104.69(14) . . ?
C48 B47 B40 104.46(15) . . ?
C37 B47 B38 58.50(11) . . ?
C48 B47 B38 105.06(14) . . ?
B40 B47 B38 60.18(12) . . ?
C37 B47 B46 104.60(14) . . ?
C48 B47 B46 57.98(11) . . ?
B40 B47 B46 60.08(12) . . ?
B38 B47 B46 108.11(15) . . ?
C37 B47 H47 118.8(10) . . ?
C48 B47 H47 115.8(10) . . ?
B40 B47 H47 131.6(10) . . ?
B38 B47 H47 126.9(10) . . ?
B46 B47 H47 121.7(10) . . ?
O50 C49 C51 122.07(16) . . ?
O50 C49 C48 116.57(16) . . ?
C51 C49 C48 121.28(16) . . ?
C49 C48 C37 112.31(14) . . ?
C49 C48 B45 125.88(15) . . ?
C37 C48 B45 110.60(13) . . ?
C49 C48 B46 126.34(15) . . ?
C37 C48 B46 110.11(13) . . ?
B45 C48 B46 62.73(12) . . ?
C49 C48 B43 114.39(14) . . ?
C37 C48 B43 61.51(11) . . ?
B45 C48 B43 62.24(12) . . ?
B46 C48 B43 113.99(14) . . ?
C49 C48 B47 115.36(15) . . ?
C37 C48 B47 60.40(11) . . ?
B45 C48 B47 113.77(14) . . ?
B46 C48 B47 62.27(12) . . ?
B43 C48 B47 113.46(13) . . ?
C52 C51 C56 119.44(17) . . ?
C52 C51 C49 124.42(16) . . ?
C56 C51 C49 116.04(17) . . ?
C53 C52 C51 120.08(18) . . ?
C53 C52 H52 120.0 . . ?
C51 C52 H52 120.0 . . ?
C52 C53 C54 120.1(2) . . ?
C52 C53 H53 120.0 . . ?
C54 C53 H53 120.0 . . ?
C55 C54 C53 120.51(19) . . ?
C55 C54 H54 119.7 . . ?
C53 C54 H54 119.7 . . ?
C54 C55 C56 120.07(19) . . ?
C54 C55 H55 120.0 . . ?
C56 C55 H55 120.0 . . ?
C55 C56 C51 119.79(19) . . ?
C55 C56 H56 120.1 . . ?
C51 C56 H56 120.1 . . ?

_refine_diff_density_max         0.302
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.050

####################################################################### 
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# 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_rom77
_database_code_depnum_ccdc_archive 'CCDC 1941243'
loop_
_audit_author_name
_audit_author_address
'Sophia Lipstman'
;Tel Aviv University
Israel
;
_audit_update_record             
;
2019-07-17 deposited with the CCDC.	2019-08-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H4 F10 O2'
_chemical_formula_sum            'C20 H4 F10 O2'
_chemical_formula_weight         466.23

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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                   11.3357(13)
_cell_length_b                   9.6066(12)
_cell_length_c                   31.643(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.446(3)
_cell_angle_gamma                90
_cell_volume                     3430.3(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    14459
_cell_measurement_theta_min      2.118
_cell_measurement_theta_max      25.769

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.806
_exptl_crystal_F_000             1840
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.286
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.054
_exptl_absorpt_coefficient_mu    0.189
_shelx_estimated_absorpt_T_min   0.948
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.964
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_process_details   'Sadabs, Bruker-AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS micro-focus'
_diffrn_measurement_device_type  'ApexDuo, Bruker-AXS'
_diffrn_measurement_method       '0.5 deg. φ and ω scans'
_diffrn_detector_area_resol_mean 1.75
_diffrn_reflns_number            14459
_diffrn_reflns_av_unetI/netI     0.0600
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.118
_diffrn_reflns_theta_max         25.769
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             6533
_reflns_number_gt                4491
_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, Bruker-AXS'
_computing_cell_refinement       'Saint, Bruker-AXS'
_computing_data_reduction        'Saint, Bruker-AXS'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0301P)²+0.7733P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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         6533
_refine_ls_number_parameters     577
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0434
_refine_ls_wR_factor_ref         0.0948
_refine_ls_wR_factor_gt          0.0821
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.75037(19) 0.5049(3) 0.41806(7) 0.0203(5) Uani 1 1 d . . . . .
C2 C 0.7510(2) 0.3799(3) 0.43998(8) 0.0241(6) Uani 1 1 d . . . . .
H2 H 0.679113 0.330147 0.441422 0.029 Uiso 1 1 calc R U . . .
C3 C 0.8563(2) 0.3266(3) 0.45989(8) 0.0279(6) Uani 1 1 d . . . . .
H3 H 0.856052 0.241422 0.475123 0.033 Uiso 1 1 calc R U . . .
C4 C 0.9609(2) 0.3981(3) 0.45740(8) 0.0275(6) Uani 1 1 d . . . . .
H4 H 1.033304 0.359941 0.469919 0.033 Uiso 1 1 calc R U . . .
C5 C 0.9611(2) 0.5254(3) 0.43672(8) 0.0248(6) Uani 1 1 d . . . . .
H5 H 1.033324 0.574785 0.435675 0.030 Uiso 1 1 calc R U . . .
C6 C 0.85644(19) 0.5810(2) 0.41755(7) 0.0201(5) Uani 1 1 d . . . . .
C7 C 0.64501(19) 0.5488(2) 0.38967(7) 0.0196(5) Uani 1 1 d . . . . .
C8 C 0.52608(19) 0.4865(2) 0.39702(8) 0.0209(5) Uani 1 1 d . . . . .
C9 C 0.4688(2) 0.3980(2) 0.36744(7) 0.0210(5) Uani 1 1 d . . . . .
C10 C 0.3638(2) 0.3339(3) 0.37429(8) 0.0241(6) Uani 1 1 d . . . . .
C11 C 0.31191(19) 0.3618(3) 0.41093(8) 0.0248(6) Uani 1 1 d . . . . .
C12 C 0.3632(2) 0.4547(3) 0.44011(8) 0.0250(6) Uani 1 1 d . . . . .
C13 C 0.4704(2) 0.5151(3) 0.43314(8) 0.0237(6) Uani 1 1 d . . . . .
O14 O 0.65470(13) 0.62475(17) 0.35952(5) 0.0237(4) Uani 1 1 d . . . . .
C15 C 0.86051(19) 0.7238(3) 0.39917(8) 0.0221(6) Uani 1 1 d . . . . .
C16 C 0.77301(19) 0.8308(3) 0.41224(7) 0.0201(5) Uani 1 1 d . . . . .
C17 C 0.7458(2) 0.8446(3) 0.45397(8) 0.0231(6) Uani 1 1 d . . . . .
C18 C 0.6677(2) 0.9439(3) 0.46562(8) 0.0282(6) Uani 1 1 d . . . . .
C19 C 0.6141(2) 1.0315(3) 0.43563(9) 0.0295(6) Uani 1 1 d . . . . .
C20 C 0.6389(2) 1.0207(3) 0.39412(9) 0.0297(6) Uani 1 1 d . . . . .
C21 C 0.7182(2) 0.9222(3) 0.38291(8) 0.0247(6) Uani 1 1 d . . . . .
O22 O 0.93581(14) 0.75879(18) 0.37647(5) 0.0282(4) Uani 1 1 d . . . . .
F23 F 0.51825(11) 0.36911(15) 0.33146(4) 0.0298(4) Uani 1 1 d . . . . .
F24 F 0.31214(12) 0.24483(16) 0.34546(5) 0.0396(4) Uani 1 1 d . . . . .
F25 F 0.20963(11) 0.29969(17) 0.41798(5) 0.0372(4) Uani 1 1 d . . . . .
F26 F 0.30732(12) 0.48849(17) 0.47400(5) 0.0382(4) Uani 1 1 d . . . . .
F27 F 0.52002(12) 0.60502(16) 0.46198(4) 0.0333(4) Uani 1 1 d . . . . .
F28 F 0.79846(12) 0.76223(15) 0.48453(4) 0.0339(4) Uani 1 1 d . . . . .
F29 F 0.64486(13) 0.95398(17) 0.50656(5) 0.0423(4) Uani 1 1 d . . . . .
F30 F 0.53625(13) 1.12767(16) 0.44625(5) 0.0441(4) Uani 1 1 d . . . . .
F31 F 0.58332(13) 1.10407(17) 0.36458(5) 0.0474(5) Uani 1 1 d . . . . .
F32 F 0.73856(12) 0.91390(16) 0.34191(5) 0.0364(4) Uani 1 1 d . . . . .
C33 C 0.35232(19) 0.7393(3) 0.32343(8) 0.0225(6) Uani 1 1 d . . . . .
C34 C 0.4478(2) 0.7630(3) 0.30005(8) 0.0279(6) Uani 1 1 d . . . . .
H34 H 0.512672 0.817689 0.311774 0.033 Uiso 1 1 calc R U . . .
C35 C 0.4494(2) 0.7071(3) 0.25955(8) 0.0335(7) Uani 1 1 d . . . . .
H35 H 0.515273 0.723526 0.243775 0.040 Uiso 1 1 calc R U . . .
C36 C 0.3556(2) 0.6281(3) 0.24231(8) 0.0338(7) Uani 1 1 d . . . . .
H36 H 0.356437 0.591088 0.214494 0.041 Uiso 1 1 calc R U . . .
C37 C 0.2598(2) 0.6023(3) 0.26542(8) 0.0293(6) Uani 1 1 d . . . . .
H37 H 0.195446 0.547471 0.253353 0.035 Uiso 1 1 calc R U . . .
C38 C 0.25742(19) 0.6559(3) 0.30586(7) 0.0221(6) Uani 1 1 d . . . . .
C39 C 0.3520(2) 0.8118(3) 0.36526(8) 0.0251(6) Uani 1 1 d . . . . .
C40 C 0.2430(2) 0.8931(3) 0.37383(7) 0.0215(5) Uani 1 1 d . . . . .
C41 C 0.1790(2) 0.9700(3) 0.34266(8) 0.0225(6) Uani 1 1 d . . . . .
C42 C 0.0781(2) 1.0426(3) 0.34983(8) 0.0262(6) Uani 1 1 d . . . . .
C43 C 0.0405(2) 1.0422(3) 0.38967(9) 0.0313(7) Uani 1 1 d . . . . .
C44 C 0.1022(2) 0.9675(3) 0.42164(8) 0.0321(7) Uani 1 1 d . . . . .
C45 C 0.2018(2) 0.8937(3) 0.41381(8) 0.0277(6) Uani 1 1 d . . . . .
O46 O 0.43922(14) 0.81430(19) 0.39072(5) 0.0318(4) Uani 1 1 d . . . . .
C47 C 0.1641(2) 0.6133(2) 0.33319(8) 0.0221(5) Uani 1 1 d . . . . .
C48 C 0.04134(19) 0.5793(3) 0.31323(7) 0.0215(5) Uani 1 1 d . . . . .
C49 C -0.0195(2) 0.4647(3) 0.32685(8) 0.0241(6) Uani 1 1 d . . . . .
C50 C -0.1368(2) 0.4405(3) 0.31392(8) 0.0263(6) Uani 1 1 d . . . . .
C51 C -0.1978(2) 0.5343(3) 0.28703(8) 0.0265(6) Uani 1 1 d . . . . .
C52 C -0.1409(2) 0.6500(3) 0.27313(8) 0.0258(6) Uani 1 1 d . . . . .
C53 C -0.0227(2) 0.6702(3) 0.28578(8) 0.0247(6) Uani 1 1 d . . . . .
F54 F 0.25436(13) 0.81524(17) 0.44512(5) 0.0385(4) Uani 1 1 d . . . . .
F55 F 0.06143(14) 0.96333(18) 0.46038(5) 0.0490(5) Uani 1 1 d . . . . .
F56 F -0.05902(13) 1.10947(16) 0.39717(5) 0.0443(4) Uani 1 1 d . . . . .
F57 F 0.01662(12) 1.11050(15) 0.31772(5) 0.0365(4) Uani 1 1 d . . . . .
F58 F 0.21625(11) 0.97830(15) 0.30359(4) 0.0284(3) Uani 1 1 d . . . . .
F59 F 0.02852(11) 0.78696(15) 0.27270(5) 0.0333(4) Uani 1 1 d . . . . .
F60 F -0.20100(12) 0.74241(16) 0.24758(5) 0.0367(4) Uani 1 1 d . . . . .
F61 F -0.31217(11) 0.51251(17) 0.27429(5) 0.0362(4) Uani 1 1 d . . . . .
F62 F -0.19241(12) 0.32841(16) 0.32768(5) 0.0355(4) Uani 1 1 d . . . . .
F63 F 0.03763(12) 0.37328(14) 0.35363(5) 0.0309(4) Uani 1 1 d . . . . .
O64 O 0.18549(13) 0.60364(17) 0.37144(5) 0.0244(4) 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
C1 C2 1.386(3) . ?
C1 C6 1.408(3) . ?
C1 C7 1.486(3) . ?
C2 C3 1.393(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.379(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.387(3) . ?
C5 H5 0.9500 . ?
C6 C15 1.493(3) . ?
C7 O14 1.214(3) . ?
C7 C8 1.513(3) . ?
C8 C9 1.380(3) . ?
C8 C13 1.385(3) . ?
C9 F23 1.345(3) . ?
C9 C10 1.375(3) . ?
C10 F24 1.344(3) . ?
C10 C11 1.375(3) . ?
C11 F25 1.341(3) . ?
C11 C12 1.373(3) . ?
C12 F26 1.336(3) . ?
C12 C13 1.383(3) . ?
C13 F27 1.341(3) . ?
C15 O22 1.214(3) . ?
C15 C16 1.513(3) . ?
C16 C21 1.381(3) . ?
C16 C17 1.391(3) . ?
C17 F28 1.345(3) . ?
C17 C18 1.376(3) . ?
C18 F29 1.348(3) . ?
C18 C19 1.366(4) . ?
C19 F30 1.343(3) . ?
C19 C20 1.373(4) . ?
C20 F31 1.342(3) . ?
C20 C21 1.374(3) . ?
C21 F32 1.342(3) . ?
C33 C34 1.387(3) . ?
C33 C38 1.413(3) . ?
C33 C39 1.496(3) . ?
C34 C35 1.391(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.376(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.388(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.382(3) . ?
C37 H37 0.9500 . ?
C38 C47 1.486(3) . ?
C39 O46 1.215(3) . ?
C39 C40 1.508(3) . ?
C40 C41 1.382(3) . ?
C40 C45 1.390(3) . ?
C41 F58 1.346(3) . ?
C41 C42 1.377(3) . ?
C42 F57 1.345(3) . ?
C42 C43 1.369(4) . ?
C43 F56 1.341(3) . ?
C43 C44 1.376(4) . ?
C44 F55 1.351(3) . ?
C44 C45 1.374(4) . ?
C45 F54 1.339(3) . ?
C47 O64 1.215(3) . ?
C47 C48 1.508(3) . ?
C48 C53 1.387(3) . ?
C48 C49 1.390(3) . ?
C49 F63 1.343(3) . ?
C49 C50 1.373(3) . ?
C50 F62 1.341(3) . ?
C50 C51 1.380(3) . ?
C51 F61 1.337(2) . ?
C51 C52 1.378(4) . ?
C52 F60 1.342(3) . ?
C52 C53 1.376(3) . ?
C53 F59 1.346(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 119.4(2) . . ?
C2 C1 C7 121.0(2) . . ?
C6 C1 C7 118.9(2) . . ?
C1 C2 C3 120.6(2) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 H2 119.7 . . ?
C4 C3 C2 119.7(2) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 120.4(2) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C6 120.4(2) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C1 119.4(2) . . ?
C5 C6 C15 117.9(2) . . ?
C1 C6 C15 122.6(2) . . ?
O14 C7 C1 121.2(2) . . ?
O14 C7 C8 120.5(2) . . ?
C1 C7 C8 118.1(2) . . ?
C9 C8 C13 117.4(2) . . ?
C9 C8 C7 120.6(2) . . ?
C13 C8 C7 122.1(2) . . ?
F23 C9 C10 118.5(2) . . ?
F23 C9 C8 119.6(2) . . ?
C10 C9 C8 121.8(2) . . ?
F24 C10 C11 120.2(2) . . ?
F24 C10 C9 120.4(2) . . ?
C11 C10 C9 119.4(2) . . ?
F25 C11 C12 119.7(2) . . ?
F25 C11 C10 119.9(2) . . ?
C12 C11 C10 120.4(2) . . ?
F26 C12 C11 119.6(2) . . ?
F26 C12 C13 121.1(2) . . ?
C11 C12 C13 119.2(2) . . ?
F27 C13 C12 118.7(2) . . ?
F27 C13 C8 119.7(2) . . ?
C12 C13 C8 121.6(2) . . ?
O22 C15 C6 122.3(2) . . ?
O22 C15 C16 119.3(2) . . ?
C6 C15 C16 118.2(2) . . ?
C21 C16 C17 116.8(2) . . ?
C21 C16 C15 120.9(2) . . ?
C17 C16 C15 122.3(2) . . ?
F28 C17 C18 118.0(2) . . ?
F28 C17 C16 120.2(2) . . ?
C18 C17 C16 121.8(2) . . ?
F29 C18 C19 120.7(2) . . ?
F29 C18 C17 119.6(2) . . ?
C19 C18 C17 119.7(2) . . ?
F30 C19 C18 120.6(2) . . ?
F30 C19 C20 119.4(2) . . ?
C18 C19 C20 120.0(2) . . ?
F31 C20 C19 119.7(2) . . ?
F31 C20 C21 120.4(2) . . ?
C19 C20 C21 119.8(2) . . ?
F32 C21 C20 117.8(2) . . ?
F32 C21 C16 120.3(2) . . ?
C20 C21 C16 121.9(2) . . ?
C34 C33 C38 119.1(2) . . ?
C34 C33 C39 117.6(2) . . ?
C38 C33 C39 123.1(2) . . ?
C33 C34 C35 120.5(2) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C36 C35 C34 120.1(2) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C36 C37 120.2(2) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
C38 C37 C36 120.4(2) . . ?
C38 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
C37 C38 C33 119.6(2) . . ?
C37 C38 C47 120.9(2) . . ?
C33 C38 C47 119.0(2) . . ?
O46 C39 C33 121.7(2) . . ?
O46 C39 C40 120.0(2) . . ?
C33 C39 C40 118.1(2) . . ?
C41 C40 C45 116.6(2) . . ?
C41 C40 C39 122.2(2) . . ?
C45 C40 C39 121.2(2) . . ?
F58 C41 C42 117.3(2) . . ?
F58 C41 C40 119.8(2) . . ?
C42 C41 C40 122.8(2) . . ?
F57 C42 C43 120.9(2) . . ?
F57 C42 C41 120.0(2) . . ?
C43 C42 C41 119.1(2) . . ?
F56 C43 C42 120.2(3) . . ?
F56 C43 C44 119.9(2) . . ?
C42 C43 C44 119.9(2) . . ?
F55 C44 C45 120.4(3) . . ?
F55 C44 C43 119.2(2) . . ?
C45 C44 C43 120.3(2) . . ?
F54 C45 C44 118.2(2) . . ?
F54 C45 C40 120.4(2) . . ?
C44 C45 C40 121.3(2) . . ?
O64 C47 C38 121.0(2) . . ?
O64 C47 C48 119.3(2) . . ?
C38 C47 C48 119.7(2) . . ?
C53 C48 C49 116.6(2) . . ?
C53 C48 C47 122.2(2) . . ?
C49 C48 C47 120.5(2) . . ?
F63 C49 C50 118.2(2) . . ?
F63 C49 C48 119.3(2) . . ?
C50 C49 C48 122.5(2) . . ?
F62 C50 C49 120.7(2) . . ?
F62 C50 C51 120.1(2) . . ?
C49 C50 C51 119.2(2) . . ?
F61 C51 C52 120.0(2) . . ?
F61 C51 C50 119.9(2) . . ?
C52 C51 C50 120.1(2) . . ?
F60 C52 C53 120.4(2) . . ?
F60 C52 C51 120.0(2) . . ?
C53 C52 C51 119.6(2) . . ?
F59 C53 C52 117.7(2) . . ?
F59 C53 C48 120.2(2) . . ?
C52 C53 C48 122.0(2) . . ?

_refine_diff_density_max         0.262
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.056

####################################################################### 
# 
# 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_rom47
_database_code_depnum_ccdc_archive 'CCDC 1934905'
loop_
_audit_author_name
_audit_author_address
'Sophia Lipstman'
;Tel Aviv University
Israel
;
_audit_update_record             
;
2019-06-18 deposited with the CCDC.	2019-08-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H36 B10 O2 Si'
_chemical_formula_sum            'C22 H36 B10 O2 Si'
_chemical_formula_weight         468.70

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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                   12.7044(5)
_cell_length_b                   16.5597(7)
_cell_length_c                   14.4122(6)
_cell_angle_alpha                90
_cell_angle_beta                 115.4050(10)
_cell_angle_gamma                90
_cell_volume                     2738.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    11908
_cell_measurement_theta_min      1.990
_cell_measurement_theta_max      24.996

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.137
_exptl_crystal_F_000             992
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.387
_exptl_crystal_size_mid          0.212
_exptl_crystal_size_min          0.076
_exptl_absorpt_coefficient_mu    0.105
_shelx_estimated_absorpt_T_min   0.961
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.974
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_process_details   'Sadabs, Bruker-AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS micro-focus'
_diffrn_measurement_device_type  'ApexDuo, Bruker-AXS'
_diffrn_measurement_method       '0.5 deg. φ and ω scans'
_diffrn_detector_area_resol_mean 1.75
_diffrn_reflns_number            11908
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.990
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_full        24.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             4800
_reflns_number_gt                3584
_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.

 The ethyl fragments on Si reveal partial disorder.
;

_computing_data_collection       'Apex2, Bruker-AXS'
_computing_cell_refinement       'Saint, Bruker-AXS'
_computing_data_reduction        'Saint, Bruker-AXS'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1328P)²+5.4599P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4800
_refine_ls_number_parameters     387
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.1138
_refine_ls_R_factor_gt           0.0897
_refine_ls_wR_factor_ref         0.2667
_refine_ls_wR_factor_gt          0.2416
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.088
_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 B 0.5607(3) 0.3483(2) 0.4588(3) 0.0262(8) Uani 1 1 d . . . . .
H1 H 0.616(4) 0.378(2) 0.430(3) 0.043(11) Uiso 1 1 d . . . . .
B2 B 0.5221(4) 0.3906(2) 0.5528(3) 0.0305(9) Uani 1 1 d . . . . .
H2 H 0.549(3) 0.447(2) 0.582(3) 0.026(9) Uiso 1 1 d . . . . .
B3 B 0.5340(4) 0.3133(2) 0.6433(3) 0.0333(9) Uani 1 1 d . . . . .
H3 H 0.575(3) 0.329(2) 0.724(3) 0.027(9) Uiso 1 1 d . . . . .
B4 B 0.3954(4) 0.3387(3) 0.5439(3) 0.0355(10) Uani 1 1 d . . . . .
H4 H 0.329(3) 0.373(2) 0.563(3) 0.040(11) Uiso 1 1 d . . . . .
B5 B 0.4134(4) 0.3597(3) 0.4303(3) 0.0326(9) Uani 1 1 d . . . . .
H5 H 0.361(4) 0.407(3) 0.377(3) 0.052(12) Uiso 1 1 d . . . . .
B6 B 0.3586(4) 0.2635(3) 0.4461(3) 0.0355(10) Uani 1 1 d . . . . .
H6 H 0.269(4) 0.242(2) 0.397(3) 0.039(11) Uiso 1 1 d . . . . .
B7 B 0.4325(4) 0.2355(3) 0.5781(3) 0.0352(10) Uani 1 1 d . . . . .
H7 H 0.393(3) 0.199(2) 0.618(3) 0.036(10) Uiso 1 1 d . . . . .
B8 B 0.4743(4) 0.1919(3) 0.4861(3) 0.0304(9) Uani 1 1 d . . . . .
H8 H 0.468(3) 0.131(2) 0.466(3) 0.036(10) Uiso 1 1 d . . . . .
B9 B 0.4631(3) 0.2685(2) 0.3946(3) 0.0287(9) Uani 1 1 d . . . . .
H9 H 0.457(3) 0.250(2) 0.319(3) 0.023(8) Uiso 1 1 d . . . . .
B10 B 0.5796(4) 0.2224(2) 0.6072(3) 0.0287(9) Uani 1 1 d . . . . .
H10 H 0.649(3) 0.186(2) 0.659(3) 0.026(9) Uiso 1 1 d . . . . .
C11 C 0.5921(3) 0.24795(19) 0.4963(2) 0.0234(7) Uani 1 1 d . . . . .
C12 C 0.6250(3) 0.31581(19) 0.5845(2) 0.0250(7) Uani 1 1 d . . . . .
C13 C 0.7577(3) 0.3189(2) 0.6330(3) 0.0314(8) Uani 1 1 d . . . . .
H13 H 0.787429 0.288384 0.699223 0.038 Uiso 1 1 calc R U . . .
C14 C 0.8110(3) 0.4026(2) 0.6548(3) 0.0309(8) Uani 1 1 d . . . . .
C15 C 0.8411(3) 0.4436(2) 0.5865(3) 0.0416(10) Uani 1 1 d . . . . .
H15 H 0.828386 0.419557 0.522654 0.050 Uiso 1 1 calc R U . . .
C16 C 0.8903(4) 0.5203(3) 0.6111(4) 0.0481(11) Uani 1 1 d . . . . .
H16 H 0.911380 0.548673 0.564276 0.058 Uiso 1 1 calc R U . . .
C17 C 0.9085(4) 0.5551(2) 0.7044(3) 0.0452(11) Uani 1 1 d . . . . .
H17 H 0.941910 0.607508 0.721343 0.054 Uiso 1 1 calc R U . . .
C18 C 0.8785(4) 0.5142(2) 0.7721(3) 0.0435(10) Uani 1 1 d . . . . .
H18 H 0.890771 0.538223 0.835807 0.052 Uiso 1 1 calc R U . . .
C19 C 0.8301(3) 0.4378(2) 0.7475(3) 0.0370(9) Uani 1 1 d . . . . .
H19 H 0.809893 0.409352 0.794831 0.044 Uiso 1 1 calc R U . . .
O20 O 0.7923(2) 0.27657(15) 0.5643(2) 0.0380(7) Uani 1 1 d . . . . .
C21 C 0.7078(3) 0.2222(2) 0.4937(3) 0.0281(8) Uani 1 1 d . . . . .
C22 C 0.7411(3) 0.1344(2) 0.5249(3) 0.0317(8) Uani 1 1 d . . . . .
C23 C 0.8347(4) 0.1140(3) 0.6164(3) 0.0462(10) Uani 1 1 d . . . . .
H23 H 0.878670 0.154850 0.663331 0.055 Uiso 1 1 calc R U . . .
C24 C 0.8637(5) 0.0325(3) 0.6389(4) 0.0641(14) Uani 1 1 d . . . . .
H24 H 0.928281 0.017949 0.701016 0.077 Uiso 1 1 calc R U . . .
C25 C 0.7991(5) -0.0267(3) 0.5715(5) 0.0651(15) Uani 1 1 d . . . . .
H25 H 0.819050 -0.081854 0.587769 0.078 Uiso 1 1 calc R U . . .
C26 C 0.7068(5) -0.0070(2) 0.4817(4) 0.0539(12) Uani 1 1 d . . . . .
H26 H 0.662769 -0.048203 0.435555 0.065 Uiso 1 1 calc R U . . .
C27 C 0.6774(4) 0.0736(2) 0.4579(3) 0.0390(9) Uani 1 1 d . . . . .
H27 H 0.613115 0.087276 0.395164 0.047 Uiso 1 1 calc R U . . .
O28 O 0.6972(2) 0.23665(15) 0.39630(19) 0.0336(6) Uani 1 1 d . . . . .
Si29 Si 0.79419(13) 0.23303(8) 0.34726(13) 0.0607(3) Uani 1 1 d . U . . .
C30 C 0.7843(5) 0.1348(3) 0.2837(5) 0.0705(6) Uani 1 1 d . U . . .
H30A H 0.843668 0.134010 0.256282 0.085 Uiso 1 1 calc R U . . .
H30B H 0.805496 0.092086 0.336677 0.085 Uiso 1 1 calc R U . . .
C31 C 0.6657(5) 0.1124(4) 0.1955(5) 0.0763(8) Uani 1 1 d . U . . .
H31A H 0.610851 0.097693 0.224020 0.115 Uiso 1 1 calc R U . . .
H31B H 0.675836 0.066585 0.157083 0.115 Uiso 1 1 calc R U . . .
H31C H 0.635151 0.158779 0.149370 0.115 Uiso 1 1 calc R U . . .
C33 C 1.0431(5) 0.2400(3) 0.4262(5) 0.0715(6) Uani 1 1 d . U . . .
H33A H 1.038738 0.185090 0.399500 0.107 Uiso 1 1 calc R U . A 1
H33B H 1.113857 0.245562 0.490554 0.107 Uiso 1 1 calc R U . B 1
H33C H 1.045394 0.278891 0.375828 0.107 Uiso 1 1 calc R U . C 1
C32A C 0.9359(10) 0.2565(7) 0.4462(9) 0.0676(5) Uani 0.5 1 d . U P D 1
H32A H 0.936443 0.314554 0.462773 0.081 Uiso 0.5 1 calc R U P E 1
H32B H 0.945685 0.225923 0.508453 0.081 Uiso 0.5 1 calc R U P F 1
C34A C 0.8009(10) 0.3395(6) 0.3022(9) 0.0630(4) Uani 0.5 1 d . U P D 1
H34A H 0.871468 0.359282 0.361160 0.076 Uiso 0.5 1 calc R U P G 1
H34B H 0.827783 0.328051 0.248475 0.076 Uiso 0.5 1 calc R U P H 1
C35A C 0.7564(10) 0.3957(6) 0.2741(9) 0.0639(5) Uani 0.5 1 d . U P D 1
H35A H 0.710837 0.392444 0.199475 0.096 Uiso 0.5 1 calc R U P I 1
H35B H 0.813658 0.439397 0.290477 0.096 Uiso 0.5 1 calc R U P J 1
H35C H 0.704194 0.406645 0.306670 0.096 Uiso 0.5 1 calc R U P K 1
C32B C 0.9602(10) 0.2226(7) 0.4697(10) 0.0702(6) Uani 0.5 1 d . U P D 2
H32C H 0.969553 0.261755 0.524600 0.084 Uiso 0.5 1 calc R U P D 2
H32D H 0.972484 0.167458 0.498842 0.084 Uiso 0.5 1 calc R U P D 2
C34B C 0.7281(9) 0.3041(6) 0.2368(9) 0.0629(4) Uani 0.5 1 d . U P D 2
H34C H 0.790326 0.310964 0.213345 0.075 Uiso 0.5 1 calc R U P D 2
H34D H 0.667686 0.270931 0.183103 0.075 Uiso 0.5 1 calc R U P D 2
C35B C 0.6828(10) 0.3720(6) 0.2236(9) 0.0641(5) Uani 0.5 1 d . U P D 2
H35D H 0.597834 0.366407 0.193282 0.096 Uiso 0.5 1 calc R U P L 2
H35E H 0.705283 0.403365 0.177290 0.096 Uiso 0.5 1 calc R U P M 2
H35F H 0.709529 0.399809 0.289809 0.096 Uiso 0.5 1 calc R U P N 2


_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 C12 1.723(5) . ?
B1 C11 1.740(5) . ?
B1 B5 1.746(6) . ?
B1 B2 1.771(6) . ?
B1 B9 1.777(5) . ?
B1 H1 1.08(4) . ?
B2 C12 1.715(5) . ?
B2 B4 1.780(6) . ?
B2 B5 1.787(6) . ?
B2 B3 1.787(6) . ?
B2 H2 1.03(4) . ?
B3 C12 1.702(6) . ?
B3 B10 1.769(6) . ?
B3 B7 1.779(6) . ?
B3 B4 1.780(6) . ?
B3 H3 1.09(3) . ?
B4 B5 1.782(6) . ?
B4 B7 1.785(6) . ?
B4 B6 1.788(6) . ?
B4 H4 1.15(4) . ?
B5 B6 1.793(6) . ?
B5 B9 1.795(6) . ?
B5 H5 1.10(5) . ?
B6 B9 1.779(6) . ?
B6 B8 1.780(6) . ?
B6 B7 1.785(6) . ?
B6 H6 1.11(4) . ?
B7 B10 1.744(6) . ?
B7 B8 1.779(6) . ?
B7 H7 1.09(4) . ?
B8 C11 1.712(5) . ?
B8 B10 1.757(5) . ?
B8 B9 1.790(6) . ?
B8 H8 1.05(4) . ?
B9 C11 1.700(5) . ?
B9 H9 1.10(3) . ?
B10 C11 1.725(5) . ?
B10 C12 1.732(5) . ?
B10 H10 1.07(4) . ?
C11 C21 1.547(5) . ?
C11 C12 1.611(4) . ?
C12 C13 1.523(5) . ?
C13 O20 1.427(4) . ?
C13 C14 1.515(5) . ?
C13 H13 1.0000 . ?
C14 C15 1.379(6) . ?
C14 C19 1.380(5) . ?
C15 C16 1.393(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.388(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.370(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.385(5) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
O20 C21 1.435(4) . ?
C21 O28 1.373(4) . ?
C21 C22 1.528(5) . ?
C22 C23 1.387(5) . ?
C22 C27 1.389(5) . ?
C23 C24 1.400(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.376(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.361(8) . ?
C25 H25 0.9500 . ?
C26 C27 1.388(6) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
O28 Si29 1.664(3) . ?
Si29 C32A 1.795(12) . ?
Si29 C30 1.844(6) . ?
Si29 C34B 1.866(11) . ?
Si29 C34A 1.892(10) . ?
Si29 C32B 2.097(12) . ?
C30 C31 1.543(8) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C33 C32B 1.467(12) . ?
C33 C32A 1.534(11) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C32A H32A 0.9900 . ?
C32A H32B 0.9900 . ?
C34A C35A 1.075(13) . ?
C34A H34A 0.9900 . ?
C34A H34B 0.9900 . ?
C35A H35A 0.9800 . ?
C35A H35B 0.9800 . ?
C35A H35C 0.9800 . ?
C32B H32C 0.9900 . ?
C32B H32D 0.9900 . ?
C34B C35B 1.239(14) . ?
C34B H34C 0.9900 . ?
C34B H34D 0.9900 . ?
C35B H35D 0.9800 . ?
C35B H35E 0.9800 . ?
C35B H35F 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
C12 B1 C11 55.44(18) . . ?
C12 B1 B5 104.9(3) . . ?
C11 B1 B5 104.8(3) . . ?
C12 B1 B2 58.8(2) . . ?
C11 B1 B2 104.0(3) . . ?
B5 B1 B2 61.1(2) . . ?
C12 B1 B9 103.0(3) . . ?
C11 B1 B9 57.8(2) . . ?
B5 B1 B9 61.3(2) . . ?
B2 B1 B9 109.4(3) . . ?
C12 B1 H1 117(2) . . ?
C11 B1 H1 117(2) . . ?
B5 B1 H1 132(2) . . ?
B2 B1 H1 123(2) . . ?
B9 B1 H1 125(2) . . ?
C12 B2 B1 59.2(2) . . ?
C12 B2 B4 103.5(3) . . ?
B1 B2 B4 107.0(3) . . ?
C12 B2 B5 103.5(3) . . ?
B1 B2 B5 58.8(2) . . ?
B4 B2 B5 60.0(2) . . ?
C12 B2 B3 58.1(2) . . ?
B1 B2 B3 108.1(3) . . ?
B4 B2 B3 59.8(2) . . ?
B5 B2 B3 107.7(3) . . ?
C12 B2 H2 118(2) . . ?
B1 B2 H2 121(2) . . ?
B4 B2 H2 127(2) . . ?
B5 B2 H2 130.4(19) . . ?
B3 B2 H2 116.6(19) . . ?
C12 B3 B10 59.8(2) . . ?
C12 B3 B7 104.4(3) . . ?
B10 B3 B7 58.9(2) . . ?
C12 B3 B4 104.0(3) . . ?
B10 B3 B4 107.5(3) . . ?
B7 B3 B4 60.2(3) . . ?
C12 B3 B2 58.8(2) . . ?
B10 B3 B2 109.4(3) . . ?
B7 B3 B2 108.5(3) . . ?
B4 B3 B2 59.9(2) . . ?
C12 B3 H3 114.9(19) . . ?
B10 B3 H3 117.0(19) . . ?
B7 B3 H3 129.8(19) . . ?
B4 B3 H3 131.1(19) . . ?
B2 B3 H3 117.9(19) . . ?
B3 B4 B2 60.3(2) . . ?
B3 B4 B5 108.2(3) . . ?
B2 B4 B5 60.2(2) . . ?
B3 B4 B7 59.9(2) . . ?
B2 B4 B7 108.6(3) . . ?
B5 B4 B7 108.5(3) . . ?
B3 B4 B6 107.7(3) . . ?
B2 B4 B6 108.4(3) . . ?
B5 B4 B6 60.3(2) . . ?
B7 B4 B6 59.9(2) . . ?
B3 B4 H4 119.9(19) . . ?
B2 B4 H4 119(2) . . ?
B5 B4 H4 121.6(19) . . ?
B7 B4 H4 123(2) . . ?
B6 B4 H4 125(2) . . ?
B1 B5 B4 108.1(3) . . ?
B1 B5 B2 60.2(2) . . ?
B4 B5 B2 59.8(2) . . ?
B1 B5 B6 108.0(3) . . ?
B4 B5 B6 60.0(2) . . ?
B2 B5 B6 107.9(3) . . ?
B1 B5 B9 60.2(2) . . ?
B4 B5 B9 107.4(3) . . ?
B2 B5 B9 107.8(3) . . ?
B6 B5 B9 59.4(2) . . ?
B1 B5 H5 121(2) . . ?
B4 B5 H5 120(2) . . ?
B2 B5 H5 118(2) . . ?
B6 B5 H5 124(2) . . ?
B9 B5 H5 125(2) . . ?
B9 B6 B8 60.4(2) . . ?
B9 B6 B7 108.1(3) . . ?
B8 B6 B7 59.9(2) . . ?
B9 B6 B4 107.9(3) . . ?
B8 B6 B4 107.9(3) . . ?
B7 B6 B4 60.0(2) . . ?
B9 B6 B5 60.4(2) . . ?
B8 B6 B5 108.7(3) . . ?
B7 B6 B5 108.1(3) . . ?
B4 B6 B5 59.7(2) . . ?
B9 B6 H6 120(2) . . ?
B8 B6 H6 118(2) . . ?
B7 B6 H6 122(2) . . ?
B4 B6 H6 125(2) . . ?
B5 B6 H6 124(2) . . ?
B10 B7 B3 60.3(2) . . ?
B10 B7 B8 59.8(2) . . ?
B3 B7 B8 107.9(3) . . ?
B10 B7 B6 108.0(3) . . ?
B3 B7 B6 107.8(3) . . ?
B8 B7 B6 59.9(2) . . ?
B10 B7 B4 108.4(3) . . ?
B3 B7 B4 59.9(2) . . ?
B8 B7 B4 108.1(3) . . ?
B6 B7 B4 60.1(2) . . ?
B10 B7 H7 119(2) . . ?
B3 B7 H7 121(2) . . ?
B8 B7 H7 121(2) . . ?
B6 B7 H7 124(2) . . ?
B4 B7 H7 123(2) . . ?
C11 B8 B10 59.6(2) . . ?
C11 B8 B7 104.2(3) . . ?
B10 B8 B7 59.1(2) . . ?
C11 B8 B6 103.7(3) . . ?
B10 B8 B6 107.6(3) . . ?
B7 B8 B6 60.2(2) . . ?
C11 B8 B9 58.0(2) . . ?
B10 B8 B9 108.3(3) . . ?
B7 B8 B9 107.9(3) . . ?
B6 B8 B9 59.8(2) . . ?
C11 B8 H8 121(2) . . ?
B10 B8 H8 119(2) . . ?
B7 B8 H8 126(2) . . ?
B6 B8 H8 127(2) . . ?
B9 B8 H8 121(2) . . ?
C11 B9 B1 60.0(2) . . ?
C11 B9 B6 104.3(3) . . ?
B1 B9 B6 107.3(3) . . ?
C11 B9 B8 58.7(2) . . ?
B1 B9 B8 109.0(3) . . ?
B6 B9 B8 59.8(2) . . ?
C11 B9 B5 104.4(3) . . ?
B1 B9 B5 58.5(2) . . ?
B6 B9 B5 60.2(2) . . ?
B8 B9 B5 108.2(3) . . ?
C11 B9 H9 115.1(18) . . ?
B1 B9 H9 117.3(19) . . ?
B6 B9 H9 130.8(18) . . ?
B8 B9 H9 118.5(19) . . ?
B5 B9 H9 129.6(18) . . ?
C11 B10 C12 55.55(19) . . ?
C11 B10 B7 105.1(3) . . ?
C12 B10 B7 104.6(3) . . ?
C11 B10 B8 58.9(2) . . ?
C12 B10 B8 104.0(3) . . ?
B7 B10 B8 61.1(2) . . ?
C11 B10 B3 103.6(3) . . ?
C12 B10 B3 58.2(2) . . ?
B7 B10 B3 60.8(2) . . ?
B8 B10 B3 109.3(3) . . ?
C11 B10 H10 114.2(19) . . ?
C12 B10 H10 113.3(19) . . ?
B7 B10 H10 136.0(19) . . ?
B8 B10 H10 125.5(19) . . ?
B3 B10 H10 123.7(19) . . ?
C21 C11 C12 106.5(3) . . ?
C21 C11 B9 127.5(3) . . ?
C12 C11 B9 111.6(3) . . ?
C21 C11 B8 130.8(3) . . ?
C12 C11 B8 111.6(3) . . ?
B9 C11 B8 63.3(2) . . ?
C21 C11 B10 114.9(3) . . ?
C12 C11 B10 62.4(2) . . ?
B9 C11 B10 114.2(3) . . ?
B8 C11 B10 61.5(2) . . ?
C21 C11 B1 110.4(3) . . ?
C12 C11 B1 61.7(2) . . ?
B9 C11 B1 62.2(2) . . ?
B8 C11 B1 114.6(3) . . ?
B10 C11 B1 115.0(3) . . ?
C13 C12 C11 104.3(3) . . ?
C13 C12 B3 128.8(3) . . ?
C11 C12 B3 111.9(3) . . ?
C13 C12 B2 131.7(3) . . ?
C11 C12 B2 112.5(3) . . ?
B3 C12 B2 63.1(2) . . ?
C13 C12 B1 113.8(3) . . ?
C11 C12 B1 62.8(2) . . ?
B3 C12 B1 114.5(3) . . ?
B2 C12 B1 62.0(2) . . ?
C13 C12 B10 109.6(3) . . ?
C11 C12 B10 62.0(2) . . ?
B3 C12 B10 62.0(2) . . ?
B2 C12 B10 114.7(3) . . ?
B1 C12 B10 115.6(3) . . ?
O20 C13 C14 110.5(3) . . ?
O20 C13 C12 105.9(3) . . ?
C14 C13 C12 115.7(3) . . ?
O20 C13 H13 108.2 . . ?
C14 C13 H13 108.2 . . ?
C12 C13 H13 108.2 . . ?
C15 C14 C19 119.7(3) . . ?
C15 C14 C13 122.6(3) . . ?
C19 C14 C13 117.7(3) . . ?
C14 C15 C16 119.9(4) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C17 C16 C15 119.7(4) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C18 C17 C16 120.2(4) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 119.9(4) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C14 C19 C18 120.5(4) . . ?
C14 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C13 O20 C21 116.1(3) . . ?
O28 C21 O20 109.4(3) . . ?
O28 C21 C22 111.1(3) . . ?
O20 C21 C22 111.1(3) . . ?
O28 C21 C11 107.5(3) . . ?
O20 C21 C11 103.8(3) . . ?
C22 C21 C11 113.6(3) . . ?
C23 C22 C27 119.4(4) . . ?
C23 C22 C21 121.8(3) . . ?
C27 C22 C21 118.7(3) . . ?
C22 C23 C24 119.2(4) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 H23 120.4 . . ?
C25 C24 C23 120.4(5) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C26 C25 C24 120.6(4) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C25 C26 C27 119.8(4) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C26 C27 C22 120.6(4) . . ?
C26 C27 H27 119.7 . . ?
C22 C27 H27 119.7 . . ?
C21 O28 Si29 131.5(2) . . ?
O28 Si29 C32A 109.1(4) . . ?
O28 Si29 C30 109.8(2) . . ?
C32A Si29 C30 114.6(4) . . ?
O28 Si29 C34B 101.3(3) . . ?
C30 Si29 C34B 102.9(4) . . ?
O28 Si29 C34A 105.2(3) . . ?
C32A Si29 C34A 83.9(5) . . ?
C30 Si29 C34A 130.9(4) . . ?
O28 Si29 C32B 107.8(3) . . ?
C30 Si29 C32B 100.1(4) . . ?
C34B Si29 C32B 133.8(5) . . ?
C31 C30 Si29 117.1(4) . . ?
C31 C30 H30A 108.0 . . ?
Si29 C30 H30A 108.0 . . ?
C31 C30 H30B 108.0 . . ?
Si29 C30 H30B 108.0 . . ?
H30A C30 H30B 107.3 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C32A C33 H33A 109.5 . . ?
C32A C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32A C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C33 C32A Si29 118.8(7) . . ?
C33 C32A H32A 107.6 . . ?
Si29 C32A H32A 107.6 . . ?
C33 C32A H32B 107.6 . . ?
Si29 C32A H32B 107.6 . . ?
H32A C32A H32B 107.1 . . ?
C35A C34A Si29 147.5(10) . . ?
C35A C34A H34A 99.9 . . ?
Si29 C34A H34A 99.9 . . ?
C35A C34A H34B 99.9 . . ?
Si29 C34A H34B 99.9 . . ?
H34A C34A H34B 104.2 . . ?
C34A C35A H35A 109.5 . . ?
C34A C35A H35B 109.5 . . ?
H35A C35A H35B 109.5 . . ?
C34A C35A H35C 109.5 . . ?
H35A C35A H35C 109.5 . . ?
H35B C35A H35C 109.5 . . ?
C33 C32B Si29 105.8(7) . . ?
C33 C32B H32C 110.6 . . ?
Si29 C32B H32C 110.6 . . ?
C33 C32B H32D 110.6 . . ?
Si29 C32B H32D 110.6 . . ?
H32C C32B H32D 108.7 . . ?
C35B C34B Si29 135.4(9) . . ?
C35B C34B H34C 103.3 . . ?
Si29 C34B H34C 103.3 . . ?
C35B C34B H34D 103.3 . . ?
Si29 C34B H34D 103.3 . . ?
H34C C34B H34D 105.2 . . ?
C34B C35B H35D 109.5 . . ?
C34B C35B H35E 109.5 . . ?
H35D C35B H35E 109.5 . . ?
C34B C35B H35F 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?

_refine_diff_density_max         0.738
_refine_diff_density_min         -1.030
_refine_diff_density_rms         0.078

####################################################################### 
# 
# 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_Dimitry676b
_database_code_depnum_ccdc_archive 'CCDC 1934909'
loop_
_audit_author_name
_audit_author_address
'Roman Dobrovetsky'
;Tel Aviv University
Israel
;
_audit_update_record             
;
2019-06-18 deposited with the CCDC.	2019-08-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            'Dimitry676b (Roman TA)'
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H22 B10 O'
_chemical_formula_sum            'C16 H22 B10 O'
_chemical_formula_weight         338.43

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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                   11.2264(11)
_cell_length_b                   13.0984(13)
_cell_length_c                   13.4829(13)
_cell_angle_alpha                79.163(3)
_cell_angle_beta                 89.799(2)
_cell_angle_gamma                77.239(4)
_cell_volume                     1897.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    6750
_cell_measurement_theta_min      1.539
_cell_measurement_theta_max      25.188

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_F_000             704
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.062
_shelx_estimated_absorpt_T_min   0.985
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.965
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'APEX2 (Bruker AXS)'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 95
_diffrn_reflns_number            16345
_diffrn_reflns_av_unetI/netI     0.1427
_diffrn_reflns_av_R_equivalents  0.1104
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.539
_diffrn_reflns_theta_max         25.188
_diffrn_reflns_theta_full        25.188
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             6750
_reflns_number_gt                4613
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Instrument Service v2010.7.0.0'
_computing_cell_refinement       'APEX2 v2010.7-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_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)+(0.0238P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6750
_refine_ls_number_parameters     487
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1081
_refine_ls_R_factor_gt           0.0538
_refine_ls_wR_factor_ref         0.1304
_refine_ls_wR_factor_gt          0.1135
_refine_ls_goodness_of_fit_ref   0.865
_refine_ls_restrained_S_all      0.865
_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
O1 O 0.93468(12) 0.61785(12) 0.50045(11) 0.0363(4) Uani 1 1 d . . . . .
C1 C 1.1333(2) 0.9256(2) 0.4272(3) 0.0717(10) Uani 1 1 d . . . . .
H1 H 1.184952 0.973769 0.428905 0.086 Uiso 1 1 calc R U . . .
C2 C 1.1062(2) 0.8653(2) 0.5145(3) 0.0682(9) Uani 1 1 d . . . . .
H2 H 1.139064 0.872168 0.577155 0.082 Uiso 1 1 calc R U . . .
C3 C 1.0312(2) 0.7939(2) 0.5137(2) 0.0537(7) Uani 1 1 d . . . . .
H3 H 1.013108 0.752458 0.575257 0.064 Uiso 1 1 calc R U . . .
C4 C 0.9832(2) 0.78354(18) 0.42275(19) 0.0374(6) Uani 1 1 d . . . . .
C5 C 1.0108(2) 0.8452(2) 0.3343(2) 0.0512(7) Uani 1 1 d . . . . .
H5 H 0.978190 0.838879 0.271401 0.061 Uiso 1 1 calc R U . . .
C6 C 1.0855(2) 0.9161(2) 0.3367(3) 0.0671(9) Uani 1 1 d . . . . .
H6 H 1.103678 0.958170 0.275516 0.081 Uiso 1 1 calc R U . . .
C7 C 0.90434(19) 0.70566(17) 0.41625(17) 0.0338(6) Uani 1 1 d . . . . .
H7 H 0.921642 0.677616 0.352401 0.041 Uiso 1 1 calc R U . . .
C8 C 0.76473(19) 0.74728(17) 0.42066(15) 0.0295(5) Uani 1 1 d . . . . .
C9 C 0.72100(19) 0.64987(17) 0.49030(16) 0.0306(5) Uani 1 1 d . . . . .
C10 C 0.83769(18) 0.56162(17) 0.51907(16) 0.0315(6) Uani 1 1 d . . . . .
H10 H 0.844116 0.509891 0.472332 0.038 Uiso 1 1 calc R U . . .
C11 C 0.8471(2) 0.50164(17) 0.62644(17) 0.0334(6) Uani 1 1 d . . . . .
C12 C 0.9279(2) 0.51551(18) 0.69786(18) 0.0399(6) Uani 1 1 d . . . . .
H12 H 0.977786 0.565545 0.680127 0.048 Uiso 1 1 calc R U . . .
C13 C 0.9355(2) 0.4560(2) 0.79521(19) 0.0500(7) Uani 1 1 d . . . . .
H13 H 0.991544 0.464924 0.843802 0.060 Uiso 1 1 calc R U . . .
C14 C 0.8630(3) 0.3846(2) 0.8219(2) 0.0557(8) Uani 1 1 d . . . . .
H14 H 0.867908 0.345066 0.889065 0.067 Uiso 1 1 calc R U . . .
C15 C 0.7828(2) 0.3701(2) 0.7513(2) 0.0579(8) Uani 1 1 d . . . . .
H15 H 0.732228 0.320763 0.769746 0.070 Uiso 1 1 calc R U . . .
C16 C 0.7762(2) 0.42773(19) 0.65377(19) 0.0476(7) Uani 1 1 d . . . . .
H16 H 0.722231 0.416438 0.604854 0.057 Uiso 1 1 calc R U . . .
B1 B 0.4816(3) 0.7588(2) 0.4680(2) 0.0448(8) Uani 1 1 d . . . . .
H1A H 0.382991 0.762564 0.484337 0.054 Uiso 1 1 calc R U . . .
B2 B 0.6001(2) 0.6929(2) 0.5601(2) 0.0378(7) Uani 1 1 d . . . . .
H2A H 0.581908 0.651544 0.637329 0.045 Uiso 1 1 calc R U . . .
B3 B 0.5813(2) 0.6383(2) 0.4512(2) 0.0390(7) Uani 1 1 d . . . . .
H3A H 0.551460 0.561259 0.457840 0.047 Uiso 1 1 calc R U . . .
B4 B 0.5374(3) 0.7469(2) 0.3459(2) 0.0445(8) Uani 1 1 d . . . . .
H4 H 0.475897 0.743089 0.282156 0.053 Uiso 1 1 calc R U . . .
B5 B 0.5309(2) 0.8668(2) 0.3910(2) 0.0433(8) Uani 1 1 d . . . . .
H5A H 0.464702 0.942435 0.356452 0.052 Uiso 1 1 calc R U . . .
B6 B 0.5685(2) 0.8339(2) 0.5233(2) 0.0391(7) Uani 1 1 d . . . . .
H6A H 0.527234 0.887513 0.575970 0.047 Uiso 1 1 calc R U . . .
B7 B 0.6880(2) 0.6741(2) 0.36135(19) 0.0372(7) Uani 1 1 d . . . . .
H7A H 0.728266 0.620963 0.307937 0.045 Uiso 1 1 calc R U . . .
B8 B 0.6614(2) 0.8134(2) 0.3258(2) 0.0390(7) Uani 1 1 d . . . . .
H8 H 0.684593 0.852652 0.249243 0.047 Uiso 1 1 calc R U . . .
B9 B 0.6794(2) 0.8678(2) 0.43550(19) 0.0355(7) Uani 1 1 d . . . . .
H9 H 0.713795 0.942616 0.429963 0.043 Uiso 1 1 calc R U . . .
B10 B 0.7198(2) 0.7610(2) 0.54091(19) 0.0322(6) Uani 1 1 d . . . . .
H10A H 0.780941 0.764814 0.604942 0.039 Uiso 1 1 calc R U . . .
O1A O 0.52684(13) 0.62502(12) -0.03725(12) 0.0442(5) Uani 1 1 d . . . . .
C1A C 0.1517(2) 0.9148(2) -0.1244(2) 0.0498(7) Uani 1 1 d . . . . .
H1AA H 0.071984 0.959007 -0.126334 0.060 Uiso 1 1 calc R U . . .
C2A C 0.2177(2) 0.9166(2) -0.2106(2) 0.0503(7) Uani 1 1 d . . . . .
H2AA H 0.184098 0.962869 -0.271701 0.060 Uiso 1 1 calc R U . . .
C3A C 0.3331(2) 0.85071(19) -0.20823(19) 0.0456(7) Uani 1 1 d . . . . .
H3AA H 0.378104 0.851367 -0.268071 0.055 Uiso 1 1 calc R U . . .
C4A C 0.3831(2) 0.78407(18) -0.11920(18) 0.0374(6) Uani 1 1 d . . . . .
C5A C 0.3162(2) 0.7834(2) -0.03313(19) 0.0467(7) Uani 1 1 d . . . . .
H5AA H 0.349394 0.737345 0.028256 0.056 Uiso 1 1 calc R U . . .
C6A C 0.2009(2) 0.8494(2) -0.0358(2) 0.0537(7) Uani 1 1 d . . . . .
H6AA H 0.155891 0.849362 0.024011 0.064 Uiso 1 1 calc R U . . .
C7A C 0.5096(2) 0.71558(19) -0.11875(18) 0.0399(6) Uani 1 1 d . . . . .
H7AA H 0.521065 0.690087 -0.184283 0.048 Uiso 1 1 calc R U . . .
C8A C 0.61346(18) 0.77179(18) -0.10138(16) 0.0330(6) Uani 1 1 d . . . . .
C9A C 0.71018(19) 0.68092(18) -0.02603(16) 0.0324(6) Uani 1 1 d . . . . .
C10A C 0.6536(2) 0.58289(18) -0.00999(18) 0.0381(6) Uani 1 1 d . . . . .
H10B H 0.689881 0.536065 -0.058093 0.046 Uiso 1 1 calc R U . . .
C11A C 0.6686(2) 0.51738(18) 0.09520(18) 0.0378(6) Uani 1 1 d . . . . .
C12A C 0.7766(2) 0.44151(19) 0.1225(2) 0.0483(7) Uani 1 1 d . . . . .
H12A H 0.838657 0.431858 0.074832 0.058 Uiso 1 1 calc R U . . .
C13A C 0.7941(3) 0.3798(2) 0.2190(2) 0.0594(8) Uani 1 1 d . . . . .
H13A H 0.868519 0.328398 0.237317 0.071 Uiso 1 1 calc R U . . .
C14A C 0.7052(3) 0.3923(2) 0.2877(2) 0.0624(8) Uani 1 1 d . . . . .
H14A H 0.717435 0.349732 0.353764 0.075 Uiso 1 1 calc R U . . .
C15A C 0.5975(3) 0.4673(2) 0.2607(2) 0.0551(8) Uani 1 1 d . . . . .
H15A H 0.535310 0.476056 0.308346 0.066 Uiso 1 1 calc R U . . .
C16A C 0.5795(2) 0.52971(19) 0.16493(19) 0.0447(7) Uani 1 1 d . . . . .
H16A H 0.505168 0.581390 0.147189 0.054 Uiso 1 1 calc R U . . .
B1A B 0.7554(2) 0.9179(2) -0.1062(2) 0.0439(8) Uani 1 1 d . . . . .
H1AB H 0.770669 0.999967 -0.134096 0.053 Uiso 1 1 calc R U . . .
B2A B 0.6072(2) 0.8959(2) -0.07851(19) 0.0344(7) Uani 1 1 d . . . . .
H2AB H 0.523438 0.962341 -0.088821 0.041 Uiso 1 1 calc R U . . .
B3A B 0.6828(2) 0.8517(2) -0.1846(2) 0.0425(7) Uani 1 1 d . . . . .
H3AB H 0.648052 0.889043 -0.263815 0.051 Uiso 1 1 calc R U . . .
B4A B 0.8420(3) 0.8043(3) -0.1497(2) 0.0520(9) Uani 1 1 d . . . . .
H4A H 0.914937 0.811565 -0.205790 0.062 Uiso 1 1 calc R U . . .
B5A B 0.8624(3) 0.8175(2) -0.0229(2) 0.0473(8) Uani 1 1 d . . . . .
H5AB H 0.949548 0.833201 0.004404 0.057 Uiso 1 1 calc R U . . .
B6A B 0.7190(2) 0.8750(2) 0.0215(2) 0.0381(7) Uani 1 1 d . . . . .
H6AB H 0.710908 0.928720 0.077911 0.046 Uiso 1 1 calc R U . . .
B7A B 0.7485(2) 0.7150(2) -0.1512(2) 0.0442(8) Uani 1 1 d . . . . .
H7AB H 0.757844 0.662145 -0.208402 0.053 Uiso 1 1 calc R U . . .
B8A B 0.8562(2) 0.6913(3) -0.0495(2) 0.0444(8) Uani 1 1 d . . . . .
H8A H 0.936895 0.622015 -0.038865 0.053 Uiso 1 1 calc R U . . .
B9A B 0.7805(2) 0.7353(2) 0.0565(2) 0.0362(7) Uani 1 1 d . . . . .
H9A H 0.812041 0.695158 0.135775 0.043 Uiso 1 1 calc R U . . .
B10A B 0.6237(2) 0.7855(2) 0.02288(19) 0.0315(6) Uani 1 1 d . . . . .
H10C H 0.551258 0.778659 0.079542 0.038 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
O1 C7 1.437(2) . ?
O1 C10 1.440(2) . ?
C1 C2 1.363(4) . ?
C1 C6 1.372(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.391(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.383(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(3) . ?
C4 C7 1.505(3) . ?
C5 C6 1.387(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.546(3) . ?
C7 H7 1.0000 . ?
C8 C9 1.604(3) . ?
C8 B8 1.698(3) . ?
C8 B9 1.702(3) . ?
C8 B7 1.720(3) . ?
C8 B10 1.726(3) . ?
C9 C10 1.539(3) . ?
C9 B2 1.702(3) . ?
C9 B3 1.703(3) . ?
C9 B10 1.717(3) . ?
C9 B7 1.734(3) . ?
C10 C11 1.504(3) . ?
C10 H10 1.0000 . ?
C11 C16 1.383(3) . ?
C11 C12 1.388(3) . ?
C12 C13 1.387(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.370(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.379(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.381(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
B1 B3 1.773(4) . ?
B1 B2 1.778(4) . ?
B1 B4 1.781(4) . ?
B1 B5 1.782(4) . ?
B1 B6 1.784(4) . ?
B1 H1A 1.1200 . ?
B2 B10 1.763(4) . ?
B2 B6 1.775(4) . ?
B2 B3 1.781(4) . ?
B2 H2A 1.1200 . ?
B3 B7 1.774(4) . ?
B3 B4 1.794(4) . ?
B3 H3A 1.1200 . ?
B4 B7 1.739(4) . ?
B4 B5 1.774(4) . ?
B4 B8 1.792(4) . ?
B4 H4 1.1200 . ?
B5 B9 1.778(4) . ?
B5 B8 1.783(4) . ?
B5 B6 1.784(4) . ?
B5 H5A 1.1200 . ?
B6 B10 1.748(3) . ?
B6 B9 1.785(4) . ?
B6 H6A 1.1200 . ?
B7 B8 1.755(4) . ?
B7 H7A 1.1200 . ?
B8 B9 1.789(4) . ?
B8 H8 1.1200 . ?
B9 B10 1.777(4) . ?
B9 H9 1.1200 . ?
B10 H10A 1.1200 . ?
O1A C10A 1.430(2) . ?
O1A C7A 1.436(3) . ?
C1A C6A 1.371(3) . ?
C1A C2A 1.374(3) . ?
C1A H1AA 0.9500 . ?
C2A C3A 1.386(3) . ?
C2A H2AA 0.9500 . ?
C3A C4A 1.383(3) . ?
C3A H3AA 0.9500 . ?
C4A C5A 1.380(3) . ?
C4A C7A 1.501(3) . ?
C5A C6A 1.385(3) . ?
C5A H5AA 0.9500 . ?
C6A H6AA 0.9500 . ?
C7A C8A 1.550(3) . ?
C7A H7AA 1.0000 . ?
C8A C9A 1.615(3) . ?
C8A B3A 1.695(4) . ?
C8A B2A 1.698(3) . ?
C8A B10A 1.725(3) . ?
C8A B7A 1.727(3) . ?
C9A C10A 1.534(3) . ?
C9A B8A 1.698(3) . ?
C9A B9A 1.709(3) . ?
C9A B10A 1.733(3) . ?
C9A B7A 1.740(3) . ?
C10A C11A 1.502(3) . ?
C10A H10B 1.0000 . ?
C11A C16A 1.374(3) . ?
C11A C12A 1.388(3) . ?
C12A C13A 1.386(3) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.364(4) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.379(4) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.382(3) . ?
C15A H15A 0.9500 . ?
C16A H16A 0.9500 . ?
B1A B2A 1.777(4) . ?
B1A B6A 1.784(4) . ?
B1A B4A 1.786(4) . ?
B1A B5A 1.787(4) . ?
B1A B3A 1.787(4) . ?
B1A H1AB 1.1200 . ?
B2A B10A 1.771(4) . ?
B2A B3A 1.785(4) . ?
B2A B6A 1.786(4) . ?
B2A H2AB 1.1200 . ?
B3A B7A 1.752(4) . ?
B3A B4A 1.790(4) . ?
B3A H3AB 1.1200 . ?
B4A B7A 1.738(4) . ?
B4A B5A 1.771(4) . ?
B4A B8A 1.785(4) . ?
B4A H4A 1.1200 . ?
B5A B8A 1.771(4) . ?
B5A B9A 1.774(4) . ?
B5A B6A 1.774(4) . ?
B5A H5AB 1.1200 . ?
B6A B10A 1.750(4) . ?
B6A B9A 1.779(4) . ?
B6A H6AB 1.1200 . ?
B7A B8A 1.768(4) . ?
B7A H7AB 1.1200 . ?
B8A B9A 1.783(4) . ?
B8A H8A 1.1200 . ?
B9A B10A 1.766(3) . ?
B9A H9A 1.1200 . ?
B10A H10C 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
C7 O1 C10 111.74(16) . . ?
C2 C1 C6 119.5(3) . . ?
C2 C1 H1 120.2 . . ?
C6 C1 H1 120.2 . . ?
C1 C2 C3 121.2(3) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 H2 119.4 . . ?
C4 C3 C2 119.6(3) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 118.9(2) . . ?
C3 C4 C7 122.3(2) . . ?
C5 C4 C7 118.8(2) . . ?
C4 C5 C6 120.7(3) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C1 C6 C5 120.1(3) . . ?
C1 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
O1 C7 C4 109.38(18) . . ?
O1 C7 C8 104.51(17) . . ?
C4 C7 C8 116.90(18) . . ?
O1 C7 H7 108.6 . . ?
C4 C7 H7 108.6 . . ?
C8 C7 H7 108.6 . . ?
C7 C8 C9 103.73(16) . . ?
C7 C8 B8 129.22(19) . . ?
C9 C8 B8 112.57(17) . . ?
C7 C8 B9 131.61(18) . . ?
C9 C8 B9 112.16(17) . . ?
B8 C8 B9 63.49(14) . . ?
C7 C8 B7 110.22(17) . . ?
C9 C8 B7 62.76(14) . . ?
B8 C8 B7 61.79(14) . . ?
B9 C8 B7 114.57(17) . . ?
C7 C8 B10 112.48(16) . . ?
C9 C8 B10 61.95(14) . . ?
B8 C8 B10 115.47(17) . . ?
B9 C8 B10 62.46(14) . . ?
B7 C8 B10 115.64(17) . . ?
C10 C9 C8 105.47(16) . . ?
C10 C9 B2 130.89(18) . . ?
C8 C9 B2 111.94(17) . . ?
C10 C9 B3 128.40(19) . . ?
C8 C9 B3 111.98(17) . . ?
B2 C9 B3 63.08(14) . . ?
C10 C9 B10 113.40(17) . . ?
C8 C9 B10 62.51(14) . . ?
B2 C9 B10 62.09(14) . . ?
B3 C9 B10 114.87(17) . . ?
C10 C9 B7 110.80(17) . . ?
C8 C9 B7 61.89(14) . . ?
B2 C9 B7 114.36(17) . . ?
B3 C9 B7 62.16(14) . . ?
B10 C9 B7 115.37(17) . . ?
O1 C10 C11 110.41(18) . . ?
O1 C10 C9 103.60(16) . . ?
C11 C10 C9 115.31(17) . . ?
O1 C10 H10 109.1 . . ?
C11 C10 H10 109.1 . . ?
C9 C10 H10 109.1 . . ?
C16 C11 C12 119.1(2) . . ?
C16 C11 C10 118.8(2) . . ?
C12 C11 C10 122.0(2) . . ?
C13 C12 C11 119.7(2) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C14 C13 C12 120.6(3) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C15 120.0(3) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 C16 119.7(3) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C15 C16 C11 120.8(2) . . ?
C15 C16 H16 119.6 . . ?
C11 C16 H16 119.6 . . ?
B3 B1 B2 60.20(15) . . ?
B3 B1 B4 60.63(15) . . ?
B2 B1 B4 108.70(19) . . ?
B3 B1 B5 108.0(2) . . ?
B2 B1 B5 107.8(2) . . ?
B4 B1 B5 59.75(16) . . ?
B3 B1 B6 108.15(18) . . ?
B2 B1 B6 59.79(15) . . ?
B4 B1 B6 108.3(2) . . ?
B5 B1 B6 60.04(16) . . ?
B3 B1 H1A 121.4 . . ?
B2 B1 H1A 121.6 . . ?
B4 B1 H1A 121.3 . . ?
B5 B1 H1A 122.0 . . ?
B6 B1 H1A 121.7 . . ?
C9 B2 B10 59.38(14) . . ?
C9 B2 B6 104.03(19) . . ?
B10 B2 B6 59.21(15) . . ?
C9 B2 B1 103.79(18) . . ?
B10 B2 B1 107.8(2) . . ?
B6 B2 B1 60.27(16) . . ?
C9 B2 B3 58.49(13) . . ?
B10 B2 B3 108.83(19) . . ?
B6 B2 B3 108.19(19) . . ?
B1 B2 B3 59.77(15) . . ?
C9 B2 H2A 125.2 . . ?
B10 B2 H2A 121.2 . . ?
B6 B2 H2A 122.7 . . ?
B1 B2 H2A 122.7 . . ?
B3 B2 H2A 121.1 . . ?
C9 B3 B1 103.94(19) . . ?
C9 B3 B7 59.77(14) . . ?
B1 B3 B7 106.8(2) . . ?
C9 B3 B2 58.43(13) . . ?
B1 B3 B2 60.02(15) . . ?
B7 B3 B2 108.61(19) . . ?
C9 B3 B4 104.0(2) . . ?
B1 B3 B4 59.89(16) . . ?
B7 B3 B4 58.35(16) . . ?
B2 B3 B4 108.0(2) . . ?
C9 B3 H3A 124.8 . . ?
B1 B3 H3A 123.0 . . ?
B7 B3 H3A 121.7 . . ?
B2 B3 H3A 121.1 . . ?
B4 B3 H3A 123.1 . . ?
B7 B4 B5 107.69(19) . . ?
B7 B4 B1 107.96(19) . . ?
B5 B4 B1 60.15(16) . . ?
B7 B4 B8 59.57(15) . . ?
B5 B4 B8 59.99(15) . . ?
B1 B4 B8 108.01(19) . . ?
B7 B4 B3 60.26(15) . . ?
B5 B4 B3 107.46(19) . . ?
B1 B4 B3 59.48(16) . . ?
B8 B4 B3 107.56(19) . . ?
B7 B4 H4 121.8 . . ?
B5 B4 H4 121.9 . . ?
B1 B4 H4 121.7 . . ?
B8 B4 H4 121.9 . . ?
B3 B4 H4 122.1 . . ?
B4 B5 B9 108.91(19) . . ?
B4 B5 B1 60.10(17) . . ?
B9 B5 B1 108.28(19) . . ?
B4 B5 B8 60.51(15) . . ?
B9 B5 B8 60.30(14) . . ?
B1 B5 B8 108.38(19) . . ?
B4 B5 B6 108.6(2) . . ?
B9 B5 B6 60.15(15) . . ?
B1 B5 B6 60.04(16) . . ?
B8 B5 B6 108.49(18) . . ?
B4 B5 H5A 121.2 . . ?
B9 B5 H5A 121.3 . . ?
B1 B5 H5A 121.7 . . ?
B8 B5 H5A 121.3 . . ?
B6 B5 H5A 121.5 . . ?
B10 B6 B2 60.06(15) . . ?
B10 B6 B5 108.20(19) . . ?
B2 B6 B5 107.82(19) . . ?
B10 B6 B1 108.21(19) . . ?
B2 B6 B1 59.94(16) . . ?
B5 B6 B1 59.93(15) . . ?
B10 B6 B9 60.40(14) . . ?
B2 B6 B9 108.12(18) . . ?
B5 B6 B9 59.78(15) . . ?
B1 B6 B9 107.90(19) . . ?
B10 B6 H6A 121.4 . . ?
B2 B6 H6A 121.8 . . ?
B5 B6 H6A 121.9 . . ?
B1 B6 H6A 121.8 . . ?
B9 B6 H6A 121.7 . . ?
C8 B7 C9 55.35(12) . . ?
C8 B7 B4 105.20(19) . . ?
C9 B7 B4 105.00(19) . . ?
C8 B7 B8 58.49(14) . . ?
C9 B7 B8 103.90(17) . . ?
B4 B7 B8 61.72(16) . . ?
C8 B7 B3 103.38(17) . . ?
C9 B7 B3 58.07(13) . . ?
B4 B7 B3 61.39(16) . . ?
B8 B7 B3 110.1(2) . . ?
C8 B7 H7A 125.8 . . ?
C9 B7 H7A 125.8 . . ?
B4 B7 H7A 121.6 . . ?
B8 B7 H7A 121.1 . . ?
B3 B7 H7A 121.6 . . ?
C8 B8 B7 59.72(14) . . ?
C8 B8 B5 103.34(18) . . ?
B7 B8 B5 106.6(2) . . ?
C8 B8 B9 58.37(13) . . ?
B7 B8 B9 108.67(19) . . ?
B5 B8 B9 59.72(14) . . ?
C8 B8 B4 103.8(2) . . ?
B7 B8 B4 58.71(16) . . ?
B5 B8 B4 59.50(16) . . ?
B9 B8 B4 107.6(2) . . ?
C8 B8 H8 125.1 . . ?
B7 B8 H8 121.5 . . ?
B5 B8 H8 123.4 . . ?
B9 B8 H8 121.2 . . ?
B4 B8 H8 123.2 . . ?
C8 B9 B10 59.42(13) . . ?
C8 B9 B5 103.36(18) . . ?
B10 B9 B5 107.1(2) . . ?
C8 B9 B6 103.66(19) . . ?
B10 B9 B6 58.77(15) . . ?
B5 B9 B6 60.07(15) . . ?
C8 B9 B8 58.14(13) . . ?
B10 B9 B8 108.55(19) . . ?
B5 B9 B8 59.98(15) . . ?
B6 B9 B8 108.2(2) . . ?
C8 B9 H9 125.4 . . ?
B10 B9 H9 121.5 . . ?
B5 B9 H9 123.0 . . ?
B6 B9 H9 122.9 . . ?
B8 B9 H9 121.1 . . ?
C9 B10 C8 55.54(12) . . ?
C9 B10 B6 104.56(18) . . ?
C8 B10 B6 104.25(18) . . ?
C9 B10 B2 58.54(14) . . ?
C8 B10 B2 103.53(17) . . ?
B6 B10 B2 60.73(15) . . ?
C9 B10 B9 103.49(17) . . ?
C8 B10 B9 58.12(13) . . ?
B6 B10 B9 60.83(15) . . ?
B2 B10 B9 109.00(19) . . ?
C9 B10 H10A 125.5 . . ?
C8 B10 H10A 125.8 . . ?
B6 B10 H10A 122.4 . . ?
B2 B10 H10A 121.8 . . ?
B9 B10 H10A 121.9 . . ?
C10A O1A C7A 111.36(18) . . ?
C6A C1A C2A 120.0(2) . . ?
C6A C1A H1AA 120.0 . . ?
C2A C1A H1AA 120.0 . . ?
C1A C2A C3A 120.0(3) . . ?
C1A C2A H2AA 120.0 . . ?
C3A C2A H2AA 120.0 . . ?
C4A C3A C2A 120.3(3) . . ?
C4A C3A H3AA 119.8 . . ?
C2A C3A H3AA 119.8 . . ?
C5A C4A C3A 119.1(2) . . ?
C5A C4A C7A 121.9(2) . . ?
C3A C4A C7A 118.9(2) . . ?
C4A C5A C6A 120.4(2) . . ?
C4A C5A H5AA 119.8 . . ?
C6A C5A H5AA 119.8 . . ?
C1A C6A C5A 120.2(3) . . ?
C1A C6A H6AA 119.9 . . ?
C5A C6A H6AA 119.9 . . ?
O1A C7A C4A 110.5(2) . . ?
O1A C7A C8A 104.55(16) . . ?
C4A C7A C8A 114.31(18) . . ?
O1A C7A H7AA 109.1 . . ?
C4A C7A H7AA 109.1 . . ?
C8A C7A H7AA 109.1 . . ?
C7A C8A C9A 103.66(18) . . ?
C7A C8A B3A 130.29(19) . . ?
C9A C8A B3A 112.42(17) . . ?
C7A C8A B2A 130.53(18) . . ?
C9A C8A B2A 112.45(16) . . ?
B3A C8A B2A 63.50(15) . . ?
C7A C8A B10A 111.26(18) . . ?
C9A C8A B10A 62.38(13) . . ?
B3A C8A B10A 115.29(18) . . ?
B2A C8A B10A 62.31(14) . . ?
C7A C8A B7A 111.72(18) . . ?
C9A C8A B7A 62.62(14) . . ?
B3A C8A B7A 61.57(15) . . ?
B2A C8A B7A 114.44(18) . . ?
B10A C8A B7A 115.68(16) . . ?
C10A C9A C8A 104.54(16) . . ?
C10A C9A B8A 130.28(19) . . ?
C8A C9A B8A 111.37(19) . . ?
C10A C9A B9A 131.60(19) . . ?
C8A C9A B9A 111.17(18) . . ?
B8A C9A B9A 63.10(15) . . ?
C10A C9A B10A 112.60(18) . . ?
C8A C9A B10A 61.91(13) . . ?
B8A C9A B10A 114.22(19) . . ?
B9A C9A B10A 61.76(14) . . ?
C10A C9A B7A 111.22(18) . . ?
C8A C9A B7A 61.84(13) . . ?
B8A C9A B7A 61.86(15) . . ?
B9A C9A B7A 113.99(19) . . ?
B10A C9A B7A 114.64(18) . . ?
O1A C10A C11A 110.3(2) . . ?
O1A C10A C9A 104.59(17) . . ?
C11A C10A C9A 115.57(18) . . ?
O1A C10A H10B 108.7 . . ?
C11A C10A H10B 108.7 . . ?
C9A C10A H10B 108.7 . . ?
C16A C11A C12A 119.1(2) . . ?
C16A C11A C10A 122.5(2) . . ?
C12A C11A C10A 118.4(2) . . ?
C13A C12A C11A 120.2(3) . . ?
C13A C12A H12A 119.9 . . ?
C11A C12A H12A 119.9 . . ?
C14A C13A C12A 120.4(3) . . ?
C14A C13A H13A 119.8 . . ?
C12A C13A H13A 119.8 . . ?
C13A C14A C15A 119.5(3) . . ?
C13A C14A H14A 120.2 . . ?
C15A C14A H14A 120.2 . . ?
C14A C15A C16A 120.5(3) . . ?
C14A C15A H15A 119.8 . . ?
C16A C15A H15A 119.8 . . ?
C11A C16A C15A 120.3(3) . . ?
C11A C16A H16A 119.8 . . ?
C15A C16A H16A 119.8 . . ?
B2A B1A B6A 60.19(15) . . ?
B2A B1A B4A 108.2(2) . . ?
B6A B1A B4A 107.7(2) . . ?
B2A B1A B5A 107.4(2) . . ?
B6A B1A B5A 59.58(15) . . ?
B4A B1A B5A 59.45(16) . . ?
B2A B1A B3A 60.12(15) . . ?
B6A B1A B3A 108.1(2) . . ?
B4A B1A B3A 60.14(16) . . ?
B5A B1A B3A 107.3(2) . . ?
B2A B1A H1AB 121.6 . . ?
B6A B1A H1AB 121.7 . . ?
B4A B1A H1AB 121.8 . . ?
B5A B1A H1AB 122.5 . . ?
B3A B1A H1AB 121.7 . . ?
C8A B2A B10A 59.60(14) . . ?
C8A B2A B1A 104.08(19) . . ?
B10A B2A B1A 107.71(19) . . ?
C8A B2A B3A 58.19(14) . . ?
B10A B2A B3A 108.68(19) . . ?
B1A B2A B3A 60.23(16) . . ?
C8A B2A B6A 104.00(18) . . ?
B10A B2A B6A 58.96(14) . . ?
B1A B2A B6A 60.12(14) . . ?
B3A B2A B6A 108.14(19) . . ?
C8A B2A H2AB 125.1 . . ?
B10A B2A H2AB 121.3 . . ?
B1A B2A H2AB 122.5 . . ?
B3A B2A H2AB 121.1 . . ?
B6A B2A H2AB 122.9 . . ?
C8A B3A B7A 60.12(15) . . ?
C8A B3A B2A 58.32(14) . . ?
B7A B3A B2A 109.0(2) . . ?
C8A B3A B1A 103.74(19) . . ?
B7A B3A B1A 107.4(2) . . ?
B2A B3A B1A 59.65(15) . . ?
C8A B3A B4A 104.06(19) . . ?
B7A B3A B4A 58.76(16) . . ?
B2A B3A B4A 107.6(2) . . ?
B1A B3A B4A 59.89(16) . . ?
C8A B3A H3AB 124.9 . . ?
B7A B3A H3AB 121.1 . . ?
B2A B3A H3AB 121.3 . . ?
B1A B3A H3AB 123.0 . . ?
B4A B3A H3AB 123.1 . . ?
B7A B4A B5A 108.1(2) . . ?
B7A B4A B8A 60.20(17) . . ?
B5A B4A B8A 59.74(16) . . ?
B7A B4A B1A 108.1(2) . . ?
B5A B4A B1A 60.30(16) . . ?
B8A B4A B1A 108.0(2) . . ?
B7A B4A B3A 59.52(16) . . ?
B5A B4A B3A 107.8(2) . . ?
B8A B4A B3A 107.4(2) . . ?
B1A B4A B3A 59.97(16) . . ?
B7A B4A H4A 121.7 . . ?
B5A B4A H4A 121.6 . . ?
B8A B4A H4A 121.9 . . ?
B1A B4A H4A 121.5 . . ?
B3A B4A H4A 122.2 . . ?
B4A B5A B8A 60.52(17) . . ?
B4A B5A B9A 109.1(2) . . ?
B8A B5A B9A 60.37(16) . . ?
B4A B5A B6A 108.82(19) . . ?
B8A B5A B6A 108.63(19) . . ?
B9A B5A B6A 60.18(15) . . ?
B4A B5A B1A 60.25(16) . . ?
B8A B5A B1A 108.55(19) . . ?
B9A B5A B1A 108.46(19) . . ?
B6A B5A B1A 60.15(15) . . ?
B4A B5A H5AB 121.0 . . ?
B8A B5A H5AB 121.3 . . ?
B9A B5A H5AB 121.3 . . ?
B6A B5A H5AB 121.4 . . ?
B1A B5A H5AB 121.5 . . ?
B10A B6A B5A 107.99(19) . . ?
B10A B6A B9A 60.06(15) . . ?
B5A B6A B9A 59.91(15) . . ?
B10A B6A B1A 108.27(18) . . ?
B5A B6A B1A 60.27(15) . . ?
B9A B6A B1A 108.3(2) . . ?
B10A B6A B2A 60.09(14) . . ?
B5A B6A B2A 107.59(18) . . ?
B9A B6A B2A 107.83(18) . . ?
B1A B6A B2A 59.69(14) . . ?
B10A B6A H6AB 121.6 . . ?
B5A B6A H6AB 121.8 . . ?
B9A B6A H6AB 121.7 . . ?
B1A B6A H6AB 121.5 . . ?
B2A B6A H6AB 122.1 . . ?
C8A B7A B4A 104.95(19) . . ?
C8A B7A C9A 55.54(13) . . ?
B4A B7A C9A 104.95(19) . . ?
C8A B7A B3A 58.31(14) . . ?
B4A B7A B3A 61.72(17) . . ?
C9A B7A B3A 104.02(19) . . ?
C8A B7A B8A 103.11(18) . . ?
B4A B7A B8A 61.23(16) . . ?
C9A B7A B8A 57.91(14) . . ?
B3A B7A B8A 109.9(2) . . ?
C8A B7A H7AB 125.9 . . ?
B4A B7A H7AB 121.7 . . ?
C9A B7A H7AB 125.7 . . ?
B3A B7A H7AB 121.1 . . ?
B8A B7A H7AB 121.8 . . ?
C9A B8A B7A 60.22(14) . . ?
C9A B8A B5A 104.25(19) . . ?
B7A B8A B5A 106.8(2) . . ?
C9A B8A B9A 58.75(14) . . ?
B7A B8A B9A 109.11(18) . . ?
B5A B8A B9A 59.89(15) . . ?
C9A B8A B4A 104.67(18) . . ?
B7A B8A B4A 58.57(16) . . ?
B5A B8A B4A 59.73(17) . . ?
B9A B8A B4A 108.1(2) . . ?
C9A B8A H8A 124.3 . . ?
B7A B8A H8A 121.4 . . ?
B5A B8A H8A 123.1 . . ?
B9A B8A H8A 121.0 . . ?
B4A B8A H8A 122.9 . . ?
C9A B9A B10A 59.78(13) . . ?
C9A B9A B5A 103.69(18) . . ?
B10A B9A B5A 107.29(19) . . ?
C9A B9A B6A 104.46(17) . . ?
B10A B9A B6A 59.17(14) . . ?
B5A B9A B6A 59.91(16) . . ?
C9A B9A B8A 58.16(14) . . ?
B10A B9A B8A 108.52(18) . . ?
B5A B9A B8A 59.74(16) . . ?
B6A B9A B8A 107.9(2) . . ?
C9A B9A H9A 124.9 . . ?
B10A B9A H9A 121.3 . . ?
B5A B9A H9A 123.1 . . ?
B6A B9A H9A 122.7 . . ?
B8A B9A H9A 121.4 . . ?
C8A B10A C9A 55.71(12) . . ?
C8A B10A B6A 104.37(19) . . ?
C9A B10A B6A 104.70(18) . . ?
C8A B10A B9A 103.56(17) . . ?
C9A B10A B9A 58.46(13) . . ?
B6A B10A B9A 60.78(15) . . ?
C8A B10A B2A 58.09(14) . . ?
C9A B10A B2A 103.66(17) . . ?
B6A B10A B2A 60.95(15) . . ?
B9A B10A B2A 109.08(19) . . ?
C8A B10A H10C 125.8 . . ?
C9A B10A H10C 125.4 . . ?
B6A B10A H10C 122.3 . . ?
B9A B10A H10C 121.8 . . ?
B2A B10A H10C 121.8 . . ?

_refine_diff_density_max         0.228
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.050

