# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2023

####################################################################### 
# 
# 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_180417_ny_zh_52_b
_database_code_depnum_ccdc_archive 'CCDC 1901606'
loop_
_audit_author_name
_audit_author_address
'Guohong Chu'
;University of Jinan
China
;
_audit_update_record             
;
2019-03-07 deposited with the CCDC.	2023-09-04 downloaded from the CCDC.
;
_audit_creation_date             2018-04-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C29 H32 B10 O0.98'
_chemical_formula_sum            'C29 H32 B10 O0.97'
_chemical_formula_weight         504.25
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H B O'
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'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   9.9704(8)
_cell_length_b                   11.7142(7)
_cell_length_c                   13.6657(10)
_cell_angle_alpha                78.019(6)
_cell_angle_beta                 88.318(6)
_cell_angle_gamma                69.186(7)
_cell_volume                     1457.70(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4845
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.4080
_cell_measurement_theta_min      3.5910
_exptl_absorpt_coefficient_mu    0.062
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92881
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17889
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.37
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0355
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -11.00  84.00   1.00    3.19    --   16.01  77.00-120.00   95
  2  ω    -52.00  43.00   1.00    3.19    --   16.01 -77.00 120.00   95
  3  ω     -1.00  83.00   1.00    3.19    --   16.01  57.00  90.00   84
  4  ω    -53.00  35.00   1.00    3.19    --   16.01 -37.00 -30.00   88
  5  ω    -25.00  22.00   1.00    3.19    --  -17.11 -99.00 -90.00   47
  6  ω    -25.00  55.00   1.00    3.19    --   16.01 -99.00 -60.00   80
  7  ω     -3.00  61.00   1.00    3.19    --   16.01  37.00  30.00   64
  8  ω     35.00  88.00   1.00    3.19    --   16.01 178.00 -30.00   53
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0628780000
_diffrn_orient_matrix_UB_12      0.0149304000
_diffrn_orient_matrix_UB_13      -0.0089457000
_diffrn_orient_matrix_UB_21      -0.0381497000
_diffrn_orient_matrix_UB_22      0.0613093000
_diffrn_orient_matrix_UB_23      0.0071921000
_diffrn_orient_matrix_UB_31      0.0199247000
_diffrn_orient_matrix_UB_32      -0.0202482000
_diffrn_orient_matrix_UB_33      0.0518673000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                4173
_reflns_number_total             5943
_reflns_odcompleteness_completeness 99.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.260
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.036
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         5943
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0823
_refine_ls_R_factor_gt           0.0560
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0744P)²+0.3481P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1448
_refine_ls_wR_factor_ref         0.1636
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Rigid bond restraints
 C3
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C1, B1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C1, B4
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C2, C1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 B2, B3
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 B4, B9
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
3. Others
 Fixed Sof: H3A(0.5) H3B(0.5) H0AA(0.5) H1B(0.5)
4.a Ternary CH refined with riding coordinates:
 C3(H3A), C3(H3B)
4.b Aromatic/amide H refined with riding coordinates:
 C19(H19), C7(H7), C8(H8), C6(H6), C5(H5), C21(H21), C25(H25), C22(H22),
 C27(H27), C23(H23), C20(H20), C26(H26), C15(H15), C16(H16), C29(H29), C13(H13),
  C28(H28), C17(H17), C14(H14)
4.c Tetrahedral OH refined with riding coordinates:
 O1(H1B)
4.d Idealised tetrahedral OH refined as rotating group:
 O0AA(H0AA)
4.e Boron cage BH refined with riding coordinates:
 B5(H5A), B1(H1), B10(H10), C1(H1A), B9(H9), B6(H6A), B4(H4), B8(H8A), B7(H7A),
  B2(H2), B3(H3)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
C9 C 0.39438(18) 0.29997(17) 0.43991(13) 0.0407(4) Uani 1 d . . . .
C11 C 0.64636(18) 0.28049(16) 0.40496(12) 0.0404(4) Uani 1 d . . . .
C10 C 0.50666(18) 0.32617(16) 0.37348(13) 0.0413(4) Uani 1 d . . . .
C4 C 0.19009(17) 0.24817(17) 0.56943(12) 0.0405(4) Uani 1 d B . . .
C19 C 0.87418(19) 0.32228(18) 0.36924(14) 0.0471(4) Uani 1 d . . . .
H19 H 0.8719 0.3414 0.4322 0.057 Uiso 1 calc . . R .
C7 C 0.18212(19) 0.37043(18) 0.53289(13) 0.0464(4) Uani 1 d . . . .
H7 H 0.1091 0.4359 0.5523 0.056 Uiso 1 calc . . R .
C2 C 0.13899(18) 0.19897(17) 0.75394(13) 0.0443(4) Uani 1 d B . . U
C18 C 0.76508(18) 0.28819(16) 0.33794(12) 0.0413(4) Uani 1 d . . . .
C8 C 0.28185(19) 0.39552(18) 0.46798(14) 0.0471(4) Uani 1 d . . . .
H8 H 0.2733 0.4780 0.4427 0.056 Uiso 1 calc . . R .
C6 C 0.3984(2) 0.17909(18) 0.47380(14) 0.0489(5) Uani 1 d B . . .
H6 H 0.4703 0.1136 0.4535 0.059 Uiso 1 calc . . R .
C3 C 0.08726(18) 0.2176(2) 0.64393(13) 0.0464(5) Uani 1 d . . . U
H3A H 0.0799 0.1389 0.6355 0.056 Uiso 0.50 calc A 1 R .
H3B H -0.0004 0.2921 0.6327 0.056 Uiso 0.50 calc A 2 R .
C24 C 0.69356(18) 0.21225(17) 0.51055(13) 0.0413(4) Uani 1 d . . . .
C5 C 0.2972(2) 0.15381(18) 0.53742(14) 0.0489(5) Uani 1 d . . . .
H5 H 0.3018 0.0717 0.5588 0.059 Uiso 1 calc B . R .
C21 C 0.7742(2) 0.2562(2) 0.24500(14) 0.0521(5) Uani 1 d . . . .
H21 H 0.7042 0.2308 0.2229 0.063 Uiso 1 calc . . R .
C25 C 0.6334(2) 0.2621(2) 0.59210(14) 0.0506(5) Uani 1 d . . . .
H25 H 0.5644 0.3422 0.5816 0.061 Uiso 1 calc . . R .
C22 C 0.8869(2) 0.2618(2) 0.18509(15) 0.0615(6) Uani 1 d . . . .
H22 H 0.8918 0.2405 0.1229 0.074 Uiso 1 calc . . R .
C12 C 0.45107(18) 0.40160(18) 0.27120(13) 0.0456(4) Uani 1 d . . . .
C27 C 0.8011(2) 0.09473(18) 0.52930(15) 0.0531(5) Uani 1 d . . . .
H27 H 0.8467 0.0615 0.4758 0.064 Uiso 1 calc . . R .
C23 C 0.9915(2) 0.2986(2) 0.21673(16) 0.0626(6) Uani 1 d . . . .
H23 H 1.0663 0.3033 0.1757 0.075 Uiso 1 calc . . R .
C20 C 0.9855(2) 0.3283(2) 0.30888(16) 0.0565(5) Uani 1 d . . . .
H20 H 1.0567 0.3526 0.3307 0.068 Uiso 1 calc . . R .
C26 C 0.6751(2) 0.1943(2) 0.68863(15) 0.0638(6) Uani 1 d . . . .
H26 H 0.6338 0.2288 0.7426 0.077 Uiso 1 calc . . R .
C15 C 0.4868(2) 0.50354(19) 0.22760(15) 0.0551(5) Uani 1 d . . . .
H15 H 0.5474 0.5274 0.2626 0.066 Uiso 1 calc . . R .
C16 C 0.4333(2) 0.5710(2) 0.13189(17) 0.0692(6) Uani 1 d . . . .
H16 H 0.4575 0.6400 0.1034 0.083 Uiso 1 calc . . R .
C29 C 0.7770(3) 0.0762(3) 0.70528(17) 0.0724(7) Uani 1 d . . . .
H29 H 0.8026 0.0298 0.7703 0.087 Uiso 1 calc . . R .
B5 B 0.0142(3) 0.2307(2) 0.84148(17) 0.0535(6) Uani 1 d . . . .
H5A H -0.1021 0.2624 0.8247 0.064 Uiso 1 calc B . R .
C13 C 0.3584(2) 0.3702(2) 0.21722(16) 0.0662(6) Uani 1 d . . . .
H13 H 0.3301 0.3037 0.2461 0.079 Uiso 1 calc . . R .
B1 B 0.1131(3) 0.3251(2) 0.80259(17) 0.0561(5) Uani 1 d B . . U
H1 H 0.0617 0.4208 0.7587 0.067 Uiso 1 calc . . R .
C28 C 0.8414(3) 0.0265(2) 0.62561(18) 0.0707(6) Uani 1 d . . . .
H28 H 0.9118 -0.0530 0.6367 0.085 Uiso 1 calc . . R .
C17 C 0.3447(3) 0.5358(3) 0.07938(17) 0.0768(8) Uani 1 d . . . .
H17 H 0.3100 0.5801 0.0149 0.092 Uiso 1 calc . . R .
C14 C 0.3077(3) 0.4358(3) 0.12187(17) 0.0805(8) Uani 1 d . . . .
H14 H 0.2479 0.4118 0.0862 0.097 Uiso 1 calc . . R .
B10 B 0.0954(4) 0.1303(3) 0.95462(19) 0.0747(8) Uani 1 d B . . .
H10 H 0.0338 0.0950 1.0135 0.090 Uiso 1 calc . . R .
C1 C 0.2820(3) 0.2325(3) 0.77995(18) 0.0842(7) Uani 1 d . . . U
H1A H 0.3452 0.2657 0.7210 0.101 Uiso 1 calc B . R .
B9 B 0.1245(3) 0.0786(3) 0.84195(18) 0.0681(7) Uani 1 d B . . U
H9 H 0.0810 0.0101 0.8257 0.082 Uiso 1 calc . . R .
B6 B 0.0845(3) 0.2875(3) 0.92894(19) 0.0706(7) Uani 1 d B . . .
H6A H 0.0152 0.3559 0.9703 0.085 Uiso 1 calc . . R .
B4 B 0.2926(3) 0.0800(3) 0.8012(2) 0.0875(8) Uani 1 d B . . U
H4 H 0.3598 0.0124 0.7584 0.105 Uiso 1 calc . . R .
B8 B 0.2681(4) 0.0370(4) 0.9304(2) 0.1012(12) Uani 1 d . . . .
H8A H 0.3204 -0.0593 0.9729 0.121 Uiso 1 calc B . R .
B7 B 0.2434(4) 0.1674(4) 0.9838(2) 0.0887(10) Uani 1 d B . . .
H7A H 0.2795 0.1564 1.0616 0.106 Uiso 1 calc . . R .
B2 B 0.2512(4) 0.2912(4) 0.8884(2) 0.0918(9) Uani 1 d B . . U
H2 H 0.2912 0.3627 0.9028 0.110 Uiso 1 calc . . R .
B3 B 0.3651(3) 0.1377(5) 0.8888(2) 0.1103(13) Uani 1 d B . . U
H3 H 0.4816 0.1080 0.9039 0.132 Uiso 1 calc . . R .
O0AA O -0.05021(16) 0.31053(18) 0.62392(13) 0.0594(8) Uani 0.793(5) d B 1 . .
H0AA H -0.1108 0.2813 0.6469 0.089 Uiso 0.50 calc B 1 GR .
O1 O 0.0547(10) 0.1370(10) 0.6193(7) 0.076(4) Uani 0.182(6) d B 2 . .
H1B H 0.0912 0.0708 0.6598 0.115 Uiso 0.50 calc B 2 R .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C9 C10 1.497(2) . ?
C9 C8 1.385(2) . ?
C9 C6 1.382(3) . ?
C11 C10 1.350(2) . ?
C11 C18 1.492(2) . ?
C11 C24 1.495(2) . ?
C10 C12 1.492(2) . ?
C4 C7 1.390(3) . ?
C4 C3 1.505(2) . ?
C4 C5 1.374(2) . ?
C19 C18 1.390(3) . ?
C19 C20 1.376(3) . ?
C7 C8 1.382(3) . ?
C2 C3 1.550(2) . ?
C2 B5 1.699(3) . ?
C2 B1 1.679(3) . ?
C2 C1 1.673(3) . ?
C2 B9 1.699(3) . ?
C2 B4 1.695(3) . ?
C18 C21 1.389(3) . ?
C6 C5 1.384(3) . ?
C3 O0AA 1.406(2) . ?
C3 O1 1.211(9) . ?
C24 C25 1.387(3) . ?
C24 C27 1.389(3) . ?
C21 C22 1.383(3) . ?
C25 C26 1.381(3) . ?
C22 C23 1.373(3) . ?
C12 C15 1.379(3) . ?
C12 C13 1.388(3) . ?
C27 C28 1.378(3) . ?
C23 C20 1.369(3) . ?
C26 C29 1.372(3) . ?
C15 C16 1.390(3) . ?
C16 C17 1.373(4) . ?
C29 C28 1.376(3) . ?
B5 B1 1.726(3) . ?
B5 B10 1.752(4) . ?
B5 B9 1.728(4) . ?
B5 B6 1.754(4) . ?
C13 C14 1.375(3) . ?
B1 C1 1.708(4) . ?
B1 B6 1.732(3) . ?
B1 B2 1.715(4) . ?
C17 C14 1.363(4) . ?
B10 B9 1.749(4) . ?
B10 B6 1.766(4) . ?
B10 B8 1.746(5) . ?
B10 B7 1.757(4) . ?
C1 B4 1.715(5) . ?
C1 B2 1.735(4) . ?
C1 B3 1.693(4) . ?
B9 B4 1.755(4) . ?
B9 B8 1.763(5) . ?
B6 B7 1.760(5) . ?
B6 B2 1.748(4) . ?
B4 B8 1.767(4) . ?
B4 B3 1.774(6) . ?
B8 B7 1.764(6) . ?
B8 B3 1.775(6) . ?
B7 B2 1.759(5) . ?
B7 B3 1.753(5) . ?
B2 B3 1.751(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8 C9 C10 121.44(16) . . ?
C6 C9 C10 120.78(16) . . ?
C6 C9 C8 117.77(16) . . ?
C10 C11 C18 123.56(15) . . ?
C10 C11 C24 121.42(15) . . ?
C18 C11 C24 114.96(14) . . ?
C11 C10 C9 121.28(16) . . ?
C11 C10 C12 124.25(16) . . ?
C12 C10 C9 114.44(14) . . ?
C7 C4 C3 121.72(17) . . ?
C5 C4 C7 118.28(16) . . ?
C5 C4 C3 119.98(17) . . ?
C20 C19 C18 121.24(18) . . ?
C8 C7 C4 120.54(17) . . ?
C3 C2 B5 118.70(15) . . ?
C3 C2 B1 119.08(16) . . ?
C3 C2 C1 120.61(15) . . ?
C3 C2 B9 119.85(17) . . ?
C3 C2 B4 119.75(17) . . ?
B5 C2 B9 61.14(14) . . ?
B1 C2 B5 61.46(13) . . ?
B1 C2 B9 111.18(16) . . ?
B1 C2 B4 111.93(19) . . ?
C1 C2 B5 111.18(16) . . ?
C1 C2 B1 61.28(16) . . ?
C1 C2 B9 111.12(17) . . ?
C1 C2 B4 61.21(18) . . ?
B4 C2 B5 112.41(16) . . ?
B4 C2 B9 62.26(17) . . ?
C19 C18 C11 120.49(16) . . ?
C21 C18 C11 121.54(16) . . ?
C21 C18 C19 117.90(17) . . ?
C7 C8 C9 121.17(17) . . ?
C9 C6 C5 121.11(17) . . ?
C4 C3 C2 112.84(14) . . ?
O0AA C3 C4 110.24(16) . . ?
O0AA C3 C2 110.46(16) . . ?
O1 C3 C4 107.2(4) . . ?
O1 C3 C2 119.2(5) . . ?
O1 C3 O0AA 95.5(5) . . ?
C25 C24 C11 122.24(16) . . ?
C25 C24 C27 117.91(17) . . ?
C27 C24 C11 119.85(16) . . ?
C4 C5 C6 120.98(17) . . ?
C22 C21 C18 120.45(19) . . ?
C26 C25 C24 120.7(2) . . ?
C23 C22 C21 120.5(2) . . ?
C15 C12 C10 122.54(17) . . ?
C15 C12 C13 117.90(18) . . ?
C13 C12 C10 119.55(17) . . ?
C28 C27 C24 121.3(2) . . ?
C20 C23 C22 119.77(19) . . ?
C23 C20 C19 120.1(2) . . ?
C29 C26 C25 120.3(2) . . ?
C12 C15 C16 120.8(2) . . ?
C17 C16 C15 119.9(2) . . ?
C26 C29 C28 119.9(2) . . ?
C2 B5 B1 58.70(13) . . ?
C2 B5 B10 106.21(18) . . ?
C2 B5 B9 59.43(13) . . ?
C2 B5 B6 106.40(17) . . ?
B1 B5 B10 107.31(17) . . ?
B1 B5 B9 107.56(18) . . ?
B1 B5 B6 59.70(14) . . ?
B10 B5 B6 60.49(16) . . ?
B9 B5 B10 60.32(16) . . ?
B9 B5 B6 109.1(2) . . ?
C14 C13 C12 121.2(2) . . ?
C2 B1 B5 59.84(12) . . ?
C2 B1 C1 59.20(14) . . ?
C2 B1 B6 108.29(17) . . ?
C2 B1 B2 108.6(2) . . ?
B5 B1 B6 60.95(14) . . ?
C1 B1 B5 108.20(19) . . ?
C1 B1 B6 108.99(19) . . ?
C1 B1 B2 60.90(18) . . ?
B2 B1 B5 110.21(19) . . ?
B2 B1 B6 60.94(16) . . ?
C29 C28 C27 119.8(2) . . ?
C14 C17 C16 119.9(2) . . ?
C17 C14 C13 120.3(2) . . ?
B5 B10 B6 59.80(15) . . ?
B5 B10 B7 107.53(19) . . ?
B9 B10 B5 59.15(14) . . ?
B9 B10 B6 107.65(18) . . ?
B9 B10 B7 108.5(2) . . ?
B8 B10 B5 107.77(18) . . ?
B8 B10 B9 60.60(18) . . ?
B8 B10 B6 108.5(2) . . ?
B8 B10 B7 60.5(2) . . ?
B7 B10 B6 59.94(18) . . ?
C2 C1 B1 59.52(12) . . ?
C2 C1 B4 60.01(15) . . ?
C2 C1 B2 107.95(18) . . ?
C2 C1 B3 109.3(2) . . ?
B1 C1 B4 109.51(18) . . ?
B1 C1 B2 59.74(17) . . ?
B4 C1 B2 112.0(2) . . ?
B3 C1 B1 109.3(2) . . ?
B3 C1 B4 62.7(2) . . ?
B3 C1 B2 61.4(2) . . ?
C2 B9 B5 59.43(13) . . ?
C2 B9 B10 106.38(19) . . ?
C2 B9 B4 58.76(14) . . ?
C2 B9 B8 105.7(2) . . ?
B5 B9 B10 60.53(16) . . ?
B5 B9 B4 108.2(2) . . ?
B5 B9 B8 108.1(2) . . ?
B10 B9 B4 108.2(2) . . ?
B10 B9 B8 59.63(19) . . ?
B4 B9 B8 60.29(19) . . ?
B5 B6 B10 59.71(15) . . ?
B5 B6 B7 107.3(2) . . ?
B1 B6 B5 59.35(13) . . ?
B1 B6 B10 106.42(19) . . ?
B1 B6 B7 106.3(2) . . ?
B1 B6 B2 59.04(15) . . ?
B7 B6 B10 59.76(19) . . ?
B2 B6 B5 107.4(2) . . ?
B2 B6 B10 107.9(3) . . ?
B2 B6 B7 60.20(19) . . ?
C2 B4 C1 58.77(15) . . ?
C2 B4 B9 58.98(14) . . ?
C2 B4 B8 105.7(2) . . ?
C2 B4 B3 104.6(2) . . ?
C1 B4 B9 106.6(2) . . ?
C1 B4 B8 106.1(3) . . ?
C1 B4 B3 58.0(2) . . ?
B9 B4 B8 60.10(19) . . ?
B9 B4 B3 107.5(2) . . ?
B8 B4 B3 60.2(2) . . ?
B10 B8 B9 59.77(18) . . ?
B10 B8 B4 107.8(2) . . ?
B10 B8 B7 60.06(19) . . ?
B10 B8 B3 107.3(3) . . ?
B9 B8 B4 59.61(16) . . ?
B9 B8 B7 107.5(2) . . ?
B9 B8 B3 107.1(2) . . ?
B4 B8 B3 60.1(2) . . ?
B7 B8 B4 107.9(3) . . ?
B7 B8 B3 59.4(2) . . ?
B10 B7 B6 60.29(17) . . ?
B10 B7 B8 59.5(2) . . ?
B10 B7 B2 107.8(2) . . ?
B6 B7 B8 108.0(2) . . ?
B2 B7 B6 59.57(18) . . ?
B2 B7 B8 108.3(2) . . ?
B3 B7 B10 107.7(2) . . ?
B3 B7 B6 107.5(2) . . ?
B3 B7 B8 60.6(2) . . ?
B3 B7 B2 59.8(2) . . ?
B1 B2 C1 59.36(15) . . ?
B1 B2 B6 60.02(16) . . ?
B1 B2 B7 107.1(2) . . ?
B1 B2 B3 106.3(2) . . ?
C1 B2 B6 107.06(19) . . ?
C1 B2 B7 105.7(3) . . ?
C1 B2 B3 58.09(19) . . ?
B6 B2 B7 60.24(18) . . ?
B6 B2 B3 108.1(2) . . ?
B3 B2 B7 59.9(2) . . ?
C1 B3 B4 59.24(17) . . ?
C1 B3 B8 106.7(2) . . ?
C1 B3 B7 107.8(2) . . ?
C1 B3 B2 60.47(19) . . ?
B4 B3 B8 59.7(2) . . ?
B7 B3 B4 108.0(2) . . ?
B7 B3 B8 60.0(2) . . ?
B2 B3 B4 108.5(2) . . ?
B2 B3 B8 108.2(2) . . ?
B2 B3 B7 60.3(2) . . ?

_olex2_date_sample_data_collection 2018-04-17
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.128
_oxdiff_exptl_absorpt_empirical_full_min 0.853
####################################################################### 
# 
# 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_20210930_ny_ltr40
_database_code_depnum_ccdc_archive 'CCDC 2216881'
loop_
_audit_author_name
_audit_author_address
'Yong Nie'
;University of Jinan
China
;
_audit_update_record             
;
2022-11-02 deposited with the CCDC.	2023-09-04 downloaded from the CCDC.
;
_audit_creation_date             2021-09-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H31 B10 F O'
_chemical_formula_sum            'C29 H31 B10 F O'
_chemical_formula_weight         522.64
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O F B'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.8582(6)
_cell_length_b                   11.8389(6)
_cell_length_c                   13.8893(8)
_cell_angle_alpha                77.753(4)
_cell_angle_beta                 88.625(5)
_cell_angle_gamma                70.879(5)
_cell_volume                     1494.92(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4070
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.6800
_cell_measurement_theta_min      4.2070
_shelx_estimated_absorpt_T_max   0.980
_shelx_estimated_absorpt_T_min   0.974
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91909
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16950
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         3.005
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0355
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -51.00  43.00   1.00    7.66    --   16.33 -77.00 -30.00   94
  2  ω    -10.00  84.00   1.00    7.66    --   16.33  77.00  90.00   94
  3  ω    -51.00  33.00   1.00    7.66    --   16.33 -57.00-150.00   84
  4  ω    -25.00  55.00   1.00    7.66    --   16.33 -99.00 -90.00   80
  5  ω    -25.00  22.00   1.00    7.66    --  -16.64 -99.00 120.00   47
  6  ω    -10.00  84.00   1.00    7.66    --   16.33  77.00 -60.00   94
  7  ω      0.00  51.00   1.00    7.66    --   16.33  57.00-120.00   51
  8  ω     32.00  89.00   1.00    7.66    --   16.33-178.00-180.00   57
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0510254000
_diffrn_orient_matrix_UB_12      -0.0594665000
_diffrn_orient_matrix_UB_13      0.0046460000
_diffrn_orient_matrix_UB_21      0.0119599000
_diffrn_orient_matrix_UB_22      -0.0030546000
_diffrn_orient_matrix_UB_23      0.0507838000
_diffrn_orient_matrix_UB_31      -0.0553771000
_diffrn_orient_matrix_UB_32      -0.0259360000
_diffrn_orient_matrix_UB_33      0.0116997000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3870
_reflns_number_total             5470
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.764
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5470
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0917
_refine_ls_R_factor_gt           0.0657
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0966P)²+0.6569P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1809
_refine_ls_wR_factor_ref         0.2020
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Riding coordinates:
 O1(H1)
2.b Ternary CH refined with riding coordinates:
 C20(H20)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1A), C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12),
  C13(H13), C15(H15), C16(H16), C19(H19), C24(H24), C25(H25), C26(H26),
 C27(H27), C28(H28)
2.d Boron cage BH refined with riding coordinates:
 C22(H22), B1(H1B), B2(H2A), B3(H3A), B4(H4A), B5(H5A), B6(H6), B7(H7), B8(H8),
  B9(H9A), B10(H10A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F 0.6952(2) 0.95996(15) 0.39787(14) 0.0858(6) Uani 1 1 d . . . . .
O1 O 1.0534(2) 0.6834(2) 0.36002(15) 0.0845(7) Uani 1 1 d . . . . .
H1 H 1.1253 0.7069 0.3209 0.127 Uiso 1 1 d R . . . .
C1 C 0.1237(3) 0.6816(2) 0.61744(19) 0.0518(6) Uani 1 1 d . . . . .
H1A H 0.1232 0.6626 0.5558 0.062 Uiso 1 1 calc R . . . .
C2 C 0.0159(3) 0.6709(3) 0.6802(2) 0.0622(7) Uani 1 1 d . . . . .
H2 H -0.0564 0.6447 0.6609 0.075 Uiso 1 1 calc R . . . .
C3 C 0.0154(3) 0.6990(3) 0.7709(2) 0.0693(8) Uani 1 1 d . . . . .
H3 H -0.0557 0.6898 0.8141 0.083 Uiso 1 1 calc R . . . .
C4 C 0.1202(3) 0.7410(3) 0.7982(2) 0.0672(8) Uani 1 1 d . . . . .
H4 H 0.1182 0.7619 0.8592 0.081 Uiso 1 1 calc R . . . .
C5 C 0.2283(3) 0.7522(3) 0.73560(18) 0.0565(7) Uani 1 1 d . . . . .
H5 H 0.2981 0.7814 0.7544 0.068 Uiso 1 1 calc R . . . .
C6 C 0.3503(2) 0.7284(2) 0.57662(16) 0.0434(5) Uani 1 1 d . . . . .
C7 C 0.4910(2) 0.6815(2) 0.60694(17) 0.0436(5) Uani 1 1 d . . . . .
C008 C 0.2330(2) 0.7200(2) 0.64473(17) 0.0446(6) Uani 1 1 d . . . . .
C8 C 0.5441(2) 0.6068(2) 0.70749(17) 0.0471(6) Uani 1 1 d . . . . .
C9 C 0.5013(3) 0.5078(3) 0.7499(2) 0.0606(7) Uani 1 1 d . . . . .
H9 H 0.4406 0.4843 0.7141 0.073 Uiso 1 1 calc R . . . .
C10 C 0.5486(3) 0.4435(3) 0.8455(3) 0.0778(9) Uani 1 1 d . . . . .
H10 H 0.5182 0.3778 0.8735 0.093 Uiso 1 1 calc R . . . .
C11 C 0.6390(4) 0.4752(4) 0.8989(2) 0.0846(10) Uani 1 1 d . . . . .
H11 H 0.6692 0.4323 0.9632 0.102 Uiso 1 1 calc R . . . .
C12 C 0.6850(4) 0.5713(4) 0.8569(2) 0.0843(10) Uani 1 1 d . . . . .
H12 H 0.7477 0.5930 0.8925 0.101 Uiso 1 1 calc R . . . .
C13 C 0.6386(3) 0.6358(3) 0.7621(2) 0.0655(8) Uani 1 1 d . . . . .
H13 H 0.6714 0.7002 0.7343 0.079 Uiso 1 1 calc R . . . .
C14 C 0.6055(2) 0.7055(2) 0.54074(17) 0.0428(5) Uani 1 1 d . . . . .
C15 C 0.7189(2) 0.6101(2) 0.51923(17) 0.0487(6) Uani 1 1 d . . . . .
H15 H 0.7274 0.5297 0.5491 0.058 Uiso 1 1 calc R . . . .
C16 C 0.8196(2) 0.6328(2) 0.45392(17) 0.0503(6) Uani 1 1 d . . . . .
H16 H 0.8933 0.5673 0.4390 0.060 Uiso 1 1 calc R . . . .
C17 C 0.8130(2) 0.7512(2) 0.41019(17) 0.0467(6) Uani 1 1 d . . . . .
C18 C 0.7028(3) 0.8437(2) 0.43706(19) 0.0516(6) Uani 1 1 d . . . . .
C19 C 0.5997(3) 0.8235(2) 0.50039(19) 0.0519(6) Uani 1 1 d . . . . .
H19 H 0.5266 0.8891 0.5157 0.062 Uiso 1 1 calc R . . . .
C20 C 0.9182(3) 0.7789(3) 0.33567(18) 0.0535(6) Uani 1 1 d . . . . .
H20 H 0.9298 0.8567 0.3404 0.064 Uiso 1 1 calc R . . . .
C21 C 0.8687(2) 0.7880(2) 0.22804(17) 0.0467(6) Uani 1 1 d . . . . .
C22 C 0.9147(3) 0.6639(3) 0.1808(2) 0.0697(8) Uani 1 1 d . . . . .
H22 H 0.9765 0.5736 0.2255 0.084 Uiso 1 1 calc R . . . .
C23 C 0.3015(2) 0.7952(2) 0.47343(17) 0.0469(6) Uani 1 1 d . . . . .
C24 C 0.1938(3) 0.9088(3) 0.4564(2) 0.0605(7) Uani 1 1 d . . . . .
H24 H 0.1498 0.9398 0.5096 0.073 Uiso 1 1 calc R . . . .
C25 C 0.1512(4) 0.9764(3) 0.3617(3) 0.0797(9) Uani 1 1 d . . . . .
H25 H 0.0803 1.0529 0.3515 0.096 Uiso 1 1 calc R . . . .
C26 C 0.2137(4) 0.9304(4) 0.2826(2) 0.0870(11) Uani 1 1 d . . . . .
H26 H 0.1859 0.9763 0.2188 0.104 Uiso 1 1 calc R . . . .
C27 C 0.3162(4) 0.8179(4) 0.2974(2) 0.0778(10) Uani 1 1 d . . . . .
H27 H 0.3572 0.7867 0.2435 0.093 Uiso 1 1 calc R . . . .
C28 C 0.3600(3) 0.7489(3) 0.39237(19) 0.0589(7) Uani 1 1 d . . . . .
H28 H 0.4289 0.6714 0.4016 0.071 Uiso 1 1 calc R . . . .
B1 B 0.9965(3) 0.7717(3) 0.1441(2) 0.0598(8) Uani 1 1 d . . . . .
H1B H 1.1102 0.7554 0.1625 0.072 Uiso 1 1 calc R . . . .
B2 B 0.9121(5) 0.8616(4) 0.0309(3) 0.0864(13) Uani 1 1 d . . . . .
H2A H 0.9684 0.9062 -0.0262 0.104 Uiso 1 1 calc R . . . .
B3 B 0.7822(5) 0.8025(4) 0.0006(3) 0.0816(11) Uani 1 1 d . . . . .
H3A H 0.7536 0.8093 -0.0770 0.098 Uiso 1 1 calc R . . . .
B4 B 0.9464(4) 0.7022(4) 0.0574(3) 0.0709(9) Uani 1 1 d . . . . .
H4A H 1.0261 0.6407 0.0185 0.085 Uiso 1 1 calc R . . . .
B5 B 0.7865(4) 0.6753(4) 0.0951(2) 0.0763(11) Uani 1 1 d . . . . .
H5A H 0.7615 0.5965 0.0801 0.092 Uiso 1 1 calc R . . . .
B6 B 0.7410(4) 0.7271(4) 0.2037(2) 0.0719(10) Uani 1 1 d . . . . .
H6 H 0.6860 0.6822 0.2616 0.086 Uiso 1 1 calc R . . . .
B7 B 0.6542(4) 0.8132(5) 0.0929(3) 0.0939(14) Uani 1 1 d . . . . .
H7 H 0.5410 0.8258 0.0762 0.113 Uiso 1 1 calc R . . . .
B8 B 0.7060(4) 0.8830(4) 0.1795(3) 0.0862(13) Uani 1 1 d . . . . .
H8 H 0.6271 0.9420 0.2206 0.103 Uiso 1 1 calc R . . . .
B9 B 0.7291(6) 0.9308(4) 0.0532(3) 0.1056(17) Uani 1 1 d . . . . .
H9A H 0.6640 1.0216 0.0110 0.127 Uiso 1 1 calc R . . . .
B10 B 0.8671(5) 0.9117(3) 0.1410(2) 0.0763(11) Uani 1 1 d . . . . .
H10A H 0.8945 0.9893 0.1564 0.092 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F1 C18 1.346(3) . ?
O1 H1 0.9600 . ?
O1 C20 1.429(3) . ?
C1 H1A 0.9300 . ?
C1 C2 1.379(3) . ?
C1 C008 1.388(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.370(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.376(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.382(4) . ?
C5 H5 0.9300 . ?
C5 C008 1.389(3) . ?
C6 C7 1.355(3) . ?
C6 C008 1.491(3) . ?
C6 C23 1.488(3) . ?
C7 C8 1.488(3) . ?
C7 C14 1.500(3) . ?
C8 C9 1.384(4) . ?
C8 C13 1.384(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.390(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.361(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.372(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.378(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.384(3) . ?
C14 C19 1.373(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.381(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.386(4) . ?
C17 C18 1.376(4) . ?
C17 C20 1.511(3) . ?
C18 C19 1.376(3) . ?
C19 H19 0.9300 . ?
C20 H20 0.9800 . ?
C20 C21 1.555(3) . ?
C21 C22 1.658(4) . ?
C21 B1 1.688(4) . ?
C21 B6 1.713(4) . ?
C21 B8 1.686(4) . ?
C21 B10 1.686(4) . ?
C22 H22 1.1000 . ?
C22 B1 1.708(5) . ?
C22 B4 1.726(5) . ?
C22 B5 1.710(5) . ?
C22 B6 1.682(5) . ?
C23 C24 1.391(4) . ?
C23 C28 1.387(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.381(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.372(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.361(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.390(4) . ?
C28 H28 0.9300 . ?
B1 H1B 1.1000 . ?
B1 B2 1.752(5) . ?
B1 B4 1.757(5) . ?
B1 B10 1.721(5) . ?
B2 H2A 1.1000 . ?
B2 B3 1.745(6) . ?
B2 B4 1.762(6) . ?
B2 B9 1.770(7) . ?
B2 B10 1.752(5) . ?
B3 H3A 1.1000 . ?
B3 B4 1.749(6) . ?
B3 B5 1.765(5) . ?
B3 B7 1.771(6) . ?
B3 B9 1.745(6) . ?
B4 H4A 1.1000 . ?
B4 B5 1.755(5) . ?
B5 H5A 1.1000 . ?
B5 B6 1.742(5) . ?
B5 B7 1.719(7) . ?
B6 H6 1.1000 . ?
B6 B7 1.723(5) . ?
B6 B8 1.721(6) . ?
B7 H7 1.1000 . ?
B7 B8 1.766(6) . ?
B7 B9 1.766(8) . ?
B8 H8 1.1000 . ?
B8 B9 1.760(6) . ?
B8 B10 1.778(6) . ?
B9 H9A 1.1000 . ?
B9 B10 1.775(6) . ?
B10 H10A 1.1000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C20 O1 H1 108.9 . . ?
C2 C1 H1A 119.4 . . ?
C2 C1 C008 121.1(2) . . ?
C008 C1 H1A 119.4 . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.9(3) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.0(3) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.4(3) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C008 120.3(3) . . ?
C008 C5 H5 119.9 . . ?
C7 C6 C008 122.5(2) . . ?
C7 C6 C23 122.3(2) . . ?
C23 C6 C008 115.19(19) . . ?
C6 C7 C8 123.6(2) . . ?
C6 C7 C14 121.4(2) . . ?
C8 C7 C14 114.90(19) . . ?
C1 C008 C5 118.3(2) . . ?
C1 C008 C6 120.2(2) . . ?
C5 C008 C6 121.5(2) . . ?
C9 C8 C7 122.1(2) . . ?
C13 C8 C7 120.1(2) . . ?
C13 C8 C9 117.8(2) . . ?
C8 C9 H9 119.8 . . ?
C8 C9 C10 120.3(3) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 121.0(3) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 H11 120.3 . . ?
C10 C11 C12 119.3(3) . . ?
C12 C11 H11 120.3 . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.2(3) . . ?
C13 C12 H12 119.9 . . ?
C8 C13 H13 119.3 . . ?
C12 C13 C8 121.3(3) . . ?
C12 C13 H13 119.3 . . ?
C15 C14 C7 121.1(2) . . ?
C19 C14 C7 120.3(2) . . ?
C19 C14 C15 118.7(2) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.7(2) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 H16 119.3 . . ?
C15 C16 C17 121.4(2) . . ?
C17 C16 H16 119.3 . . ?
C16 C17 C20 122.6(2) . . ?
C18 C17 C16 116.2(2) . . ?
C18 C17 C20 121.2(2) . . ?
F1 C18 C17 117.9(2) . . ?
F1 C18 C19 118.7(2) . . ?
C17 C18 C19 123.4(2) . . ?
C14 C19 C18 119.4(2) . . ?
C14 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
O1 C20 C17 108.0(2) . . ?
O1 C20 H20 108.9 . . ?
O1 C20 C21 109.3(2) . . ?
C17 C20 H20 108.9 . . ?
C17 C20 C21 112.73(18) . . ?
C21 C20 H20 108.9 . . ?
C20 C21 C22 120.1(2) . . ?
C20 C21 B1 116.84(19) . . ?
C20 C21 B6 121.3(2) . . ?
C20 C21 B8 121.5(2) . . ?
C20 C21 B10 118.7(2) . . ?
C22 C21 B1 61.36(18) . . ?
C22 C21 B6 59.8(2) . . ?
C22 C21 B8 109.4(2) . . ?
C22 C21 B10 110.5(2) . . ?
B1 C21 B6 111.4(2) . . ?
B8 C21 B1 113.0(2) . . ?
B8 C21 B6 60.8(2) . . ?
B8 C21 B10 63.7(2) . . ?
B10 C21 B1 61.4(2) . . ?
B10 C21 B6 112.6(2) . . ?
C21 C22 H22 121.0 . . ?
C21 C22 B1 60.17(17) . . ?
C21 C22 B4 109.7(2) . . ?
C21 C22 B5 110.6(3) . . ?
C21 C22 B6 61.71(19) . . ?
B1 C22 H22 119.7 . . ?
B1 C22 B4 61.56(19) . . ?
B1 C22 B5 111.7(2) . . ?
B4 C22 H22 120.0 . . ?
B5 C22 H22 119.7 . . ?
B5 C22 B4 61.4(2) . . ?
B6 C22 H22 118.8 . . ?
B6 C22 B1 112.0(3) . . ?
B6 C22 B4 112.0(2) . . ?
B6 C22 B5 61.8(2) . . ?
C24 C23 C6 119.5(2) . . ?
C28 C23 C6 122.5(2) . . ?
C28 C23 C24 118.0(2) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 C23 121.0(3) . . ?
C25 C24 H24 119.5 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 119.9(3) . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 120.1(3) . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 119.7 . . ?
C26 C27 C28 120.6(3) . . ?
C28 C27 H27 119.7 . . ?
C23 C28 C27 120.3(3) . . ?
C23 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C21 B1 C22 58.47(17) . . ?
C21 B1 H1B 123.1 . . ?
C21 B1 B2 106.7(2) . . ?
C21 B1 B4 106.9(2) . . ?
C21 B1 B10 59.27(18) . . ?
C22 B1 H1B 123.1 . . ?
C22 B1 B2 106.7(2) . . ?
C22 B1 B4 59.73(19) . . ?
C22 B1 B10 106.6(2) . . ?
B2 B1 H1B 122.0 . . ?
B2 B1 B4 60.3(2) . . ?
B4 B1 H1B 121.3 . . ?
B10 B1 H1B 121.5 . . ?
B10 B1 B2 60.6(2) . . ?
B10 B1 B4 109.0(3) . . ?
B1 B2 H2A 122.5 . . ?
B1 B2 B4 60.0(2) . . ?
B1 B2 B9 106.7(2) . . ?
B1 B2 B10 58.8(2) . . ?
B3 B2 B1 107.6(3) . . ?
B3 B2 H2A 121.7 . . ?
B3 B2 B4 59.8(2) . . ?
B3 B2 B9 59.5(3) . . ?
B3 B2 B10 108.3(3) . . ?
B4 B2 H2A 122.1 . . ?
B4 B2 B9 107.0(3) . . ?
B9 B2 H2A 122.3 . . ?
B10 B2 H2A 121.7 . . ?
B10 B2 B4 107.4(2) . . ?
B10 B2 B9 60.5(3) . . ?
B2 B3 H3A 120.6 . . ?
B2 B3 B4 60.6(2) . . ?
B2 B3 B5 108.3(3) . . ?
B2 B3 B7 108.8(3) . . ?
B2 B3 B9 61.0(3) . . ?
B4 B3 H3A 121.7 . . ?
B4 B3 B5 59.9(2) . . ?
B4 B3 B7 106.9(3) . . ?
B5 B3 H3A 122.7 . . ?
B5 B3 B7 58.2(2) . . ?
B7 B3 H3A 122.4 . . ?
B9 B3 H3A 121.4 . . ?
B9 B3 B4 108.7(3) . . ?
B9 B3 B5 107.0(3) . . ?
B9 B3 B7 60.3(3) . . ?
C22 B4 B1 58.71(18) . . ?
C22 B4 B2 105.5(2) . . ?
C22 B4 B3 105.7(3) . . ?
C22 B4 H4A 123.9 . . ?
C22 B4 B5 58.86(19) . . ?
B1 B4 B2 59.7(2) . . ?
B1 B4 H4A 122.2 . . ?
B2 B4 H4A 122.3 . . ?
B3 B4 B1 107.1(3) . . ?
B3 B4 B2 59.6(2) . . ?
B3 B4 H4A 122.3 . . ?
B3 B4 B5 60.5(2) . . ?
B5 B4 B1 107.3(2) . . ?
B5 B4 B2 108.0(3) . . ?
B5 B4 H4A 121.5 . . ?
C22 B5 B3 105.7(3) . . ?
C22 B5 B4 59.7(2) . . ?
C22 B5 H5A 124.0 . . ?
C22 B5 B6 58.30(19) . . ?
C22 B5 B7 105.7(3) . . ?
B3 B5 H5A 122.0 . . ?
B4 B5 B3 59.6(2) . . ?
B4 B5 H5A 121.2 . . ?
B6 B5 B3 107.9(3) . . ?
B6 B5 B4 107.8(2) . . ?
B6 B5 H5A 122.2 . . ?
B7 B5 B3 61.1(3) . . ?
B7 B5 B4 109.0(3) . . ?
B7 B5 H5A 121.5 . . ?
B7 B5 B6 59.7(2) . . ?
C21 B6 B5 106.6(2) . . ?
C21 B6 H6 123.4 . . ?
C21 B6 B7 107.0(3) . . ?
C21 B6 B8 58.8(2) . . ?
C22 B6 C21 58.47(17) . . ?
C22 B6 B5 59.9(2) . . ?
C22 B6 H6 123.0 . . ?
C22 B6 B7 106.8(3) . . ?
C22 B6 B8 106.6(3) . . ?
B5 B6 H6 121.7 . . ?
B7 B6 B5 59.5(2) . . ?
B7 B6 H6 121.7 . . ?
B8 B6 B5 109.0(3) . . ?
B8 B6 H6 121.2 . . ?
B8 B6 B7 61.7(3) . . ?
B3 B7 H7 121.8 . . ?
B5 B7 B3 60.7(2) . . ?
B5 B7 B6 60.8(2) . . ?
B5 B7 H7 120.9 . . ?
B5 B7 B8 108.0(3) . . ?
B5 B7 B9 108.1(3) . . ?
B6 B7 B3 108.4(3) . . ?
B6 B7 H7 121.7 . . ?
B6 B7 B8 59.1(2) . . ?
B6 B7 B9 107.2(3) . . ?
B8 B7 B3 107.1(3) . . ?
B8 B7 H7 122.4 . . ?
B9 B7 B3 59.1(3) . . ?
B9 B7 H7 122.3 . . ?
B9 B7 B8 59.8(3) . . ?
C21 B8 B6 60.37(19) . . ?
C21 B8 B7 106.2(3) . . ?
C21 B8 H8 123.5 . . ?
C21 B8 B9 105.7(3) . . ?
C21 B8 B10 58.18(19) . . ?
B6 B8 B7 59.2(2) . . ?
B6 B8 H8 121.6 . . ?
B6 B8 B9 107.6(3) . . ?
B6 B8 B10 107.9(3) . . ?
B7 B8 H8 122.2 . . ?
B7 B8 B10 108.0(3) . . ?
B9 B8 B7 60.1(3) . . ?
B9 B8 H8 122.2 . . ?
B9 B8 B10 60.2(3) . . ?
B10 B8 H8 121.9 . . ?
B2 B9 H9A 122.3 . . ?
B2 B9 B10 59.2(3) . . ?
B3 B9 B2 59.5(3) . . ?
B3 B9 B7 60.6(3) . . ?
B3 B9 B8 108.5(3) . . ?
B3 B9 H9A 121.7 . . ?
B3 B9 B10 107.2(3) . . ?
B7 B9 B2 107.9(3) . . ?
B7 B9 H9A 121.4 . . ?
B7 B9 B10 108.1(3) . . ?
B8 B9 B2 107.8(3) . . ?
B8 B9 B7 60.1(3) . . ?
B8 B9 H9A 121.3 . . ?
B8 B9 B10 60.4(2) . . ?
B10 B9 H9A 122.1 . . ?
C21 B10 B1 59.38(17) . . ?
C21 B10 B2 106.8(3) . . ?
C21 B10 B8 58.16(19) . . ?
C21 B10 B9 105.0(3) . . ?
C21 B10 H10A 123.8 . . ?
B1 B10 B2 60.6(2) . . ?
B1 B10 B8 107.0(3) . . ?
B1 B10 B9 107.8(3) . . ?
B1 B10 H10A 121.6 . . ?
B2 B10 B8 107.8(3) . . ?
B2 B10 B9 60.2(3) . . ?
B2 B10 H10A 121.4 . . ?
B8 B10 H10A 122.5 . . ?
B9 B10 B8 59.4(3) . . ?
B9 B10 H10A 122.6 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.139
_oxdiff_exptl_absorpt_empirical_full_min 0.872
