# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_ic22399
_database_code_depnum_ccdc_archive 'CCDC 2341631'
loop_
_audit_author_name
_audit_author_address
'Yi-Hung Liu'
;National Taiwan University
Taiwan
;
_audit_update_record             
;
2024-03-20 deposited with the CCDC.	2024-09-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H30 B2'
_chemical_formula_weight         580.30

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

_space_group_crystal_system      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                   9.0920(3)
_cell_length_b                   10.7481(3)
_cell_length_c                   15.4529(5)
_cell_angle_alpha                92.2249(14)
_cell_angle_beta                 103.0066(13)
_cell_angle_gamma                95.7954(12)
_cell_volume                     1460.87(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9975
_cell_measurement_theta_min      2.94
_cell_measurement_theta_max      69.90

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_F_000             608
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.556
_shelx_estimated_absorpt_T_min   0.936
_shelx_estimated_absorpt_T_max   0.989
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.818166
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_process_details   
; 
SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015). 
"Comparison of silver and molybdenum microfocus X-ray sources for 
single-crystal structure determination" 
J. Appl. Cryst. 48, 3-10. 
doi:10.1107/S1600576714022985 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'I-mu-S microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker AXS D8 VENTURE, PhotonIII_C28'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10470
_diffrn_reflns_av_unetI/netI     0.0493
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.941
_diffrn_reflns_theta_max         70.254
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             5491
_reflns_number_gt                4347
_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 APEX4'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0790P)²+0.4051P] 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         5491
_refine_ls_number_parameters     417
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0523
_refine_ls_wR_factor_ref         0.1488
_refine_ls_wR_factor_gt          0.1408
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_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
C1 C 0.70241(18) 0.48371(14) 0.83665(11) 0.0256(4) Uani 1 1 d . . . . .
C2 C 0.58571(19) 0.56099(15) 0.82545(11) 0.0274(4) Uani 1 1 d . . . . .
H2 H 0.524376 0.567672 0.767661 0.033 Uiso 1 1 calc R U . . .
C3 C 0.5581(2) 0.62820(15) 0.89769(11) 0.0297(4) Uani 1 1 d . . . . .
H3 H 0.479213 0.681197 0.888304 0.036 Uiso 1 1 calc R U . . .
C4 C 0.6440(2) 0.61933(15) 0.98353(11) 0.0294(4) Uani 1 1 d . . . . .
C5 C 0.7586(2) 0.54117(16) 0.99470(11) 0.0318(4) Uani 1 1 d . . . . .
H5 H 0.817338 0.532512 1.052871 0.038 Uiso 1 1 calc R U . . .
C6 C 0.7894(2) 0.47513(16) 0.92267(11) 0.0306(4) Uani 1 1 d . . . . .
H6 H 0.870075 0.423907 0.932108 0.037 Uiso 1 1 calc R U . . .
C7 C 0.6136(2) 0.69317(17) 1.06174(12) 0.0373(4) Uani 1 1 d . . . . .
H7A H 0.648038 0.782061 1.059161 0.056 Uiso 1 1 calc R U . . .
H7B H 0.668721 0.662365 1.117333 0.056 Uiso 1 1 calc R U . . .
H7C H 0.504448 0.682942 1.059415 0.056 Uiso 1 1 calc R U . . .
C8 C 0.60670(19) 0.33105(15) 0.70792(11) 0.0261(4) Uani 1 1 d . . . . .
H8 H 0.506850 0.336568 0.715788 0.031 Uiso 1 1 calc R U . . .
C9 C 0.72609(19) 0.40650(15) 0.75969(11) 0.0252(4) Uani 1 1 d . . . . .
C10 C 0.87957(18) 0.41420(15) 0.74158(11) 0.0249(4) Uani 1 1 d . . . . .
C11 C 0.98921(19) 0.51428(16) 0.78004(11) 0.0292(4) Uani 1 1 d . . . . .
H11 H 0.964625 0.574447 0.819631 0.035 Uiso 1 1 calc R U . . .
C12 C 1.1320(2) 0.52777(16) 0.76194(11) 0.0311(4) Uani 1 1 d . . . . .
H12 H 1.203521 0.597030 0.788295 0.037 Uiso 1 1 calc R U . . .
C13 C 1.17044(19) 0.43978(16) 0.70512(11) 0.0297(4) Uani 1 1 d . . . . .
H13 H 1.269335 0.447128 0.693823 0.036 Uiso 1 1 calc R U . . .
C14 C 1.06386(19) 0.34137(15) 0.66507(11) 0.0283(4) Uani 1 1 d . . . . .
H14 H 1.090638 0.281943 0.625837 0.034 Uiso 1 1 calc R U . . .
C15 C 0.91738(18) 0.32701(15) 0.68085(11) 0.0243(3) Uani 1 1 d . . . . .
C16 C 0.79908(18) 0.23043(15) 0.63186(11) 0.0242(3) Uani 1 1 d . . . . .
C17 C 0.82866(18) 0.13170(15) 0.58288(11) 0.0249(4) Uani 1 1 d . . . . .
H17 H 0.931509 0.123725 0.582185 0.030 Uiso 1 1 calc R U . . .
C18 C 0.71220(18) 0.03812(15) 0.53178(10) 0.0238(3) Uani 1 1 d . . . . .
C19 C 0.75438(18) -0.05943(15) 0.48410(11) 0.0252(4) Uani 1 1 d . . . . .
H19 H 0.859092 -0.066382 0.488436 0.030 Uiso 1 1 calc R U . . .
C20 C 0.64530(19) -0.14721(15) 0.43002(11) 0.0259(4) Uani 1 1 d . . . . .
H20 H 0.677745 -0.211939 0.397625 0.031 Uiso 1 1 calc R U . . .
C21 C 0.49119(18) -0.14273(14) 0.42220(10) 0.0238(3) Uani 1 1 d . . . . .
C22 C 0.44542(18) -0.04544(14) 0.47288(10) 0.0225(3) Uani 1 1 d . . . . .
B1 B 0.6325(2) 0.23815(17) 0.63766(12) 0.0244(4) Uani 1 1 d . . . . .
C23 C 0.33329(19) 0.00962(15) 0.16564(11) 0.0258(4) Uani 1 1 d . . . . .
C24 C 0.20349(19) -0.06522(15) 0.17424(11) 0.0277(4) Uani 1 1 d . . . . .
H24 H 0.181608 -0.071320 0.231308 0.033 Uiso 1 1 calc R U . . .
C25 C 0.1054(2) -0.13110(15) 0.10098(12) 0.0299(4) Uani 1 1 d . . . . .
H25 H 0.019257 -0.183068 0.109078 0.036 Uiso 1 1 calc R U . . .
C26 C 0.1316(2) -0.12203(15) 0.01574(11) 0.0296(4) Uani 1 1 d . . . . .
C27 C 0.2611(2) -0.04689(16) 0.00709(11) 0.0315(4) Uani 1 1 d . . . . .
H27 H 0.281556 -0.039248 -0.050220 0.038 Uiso 1 1 calc R U . . .
C28 C 0.3610(2) 0.01713(16) 0.08046(11) 0.0300(4) Uani 1 1 d . . . . .
H28 H 0.449113 0.066607 0.072622 0.036 Uiso 1 1 calc R U . . .
C29 C 0.0237(2) -0.19041(17) -0.06415(12) 0.0368(4) Uani 1 1 d . . . . .
H29A H -0.008165 -0.275195 -0.049271 0.055 Uiso 1 1 calc R U . . .
H29B H 0.074700 -0.195400 -0.113516 0.055 Uiso 1 1 calc R U . . .
H29C H -0.065574 -0.145149 -0.081686 0.055 Uiso 1 1 calc R U . . .
C30 C 0.36977(19) 0.16658(15) 0.29141(11) 0.0264(4) Uani 1 1 d . . . . .
H30 H 0.262386 0.163232 0.281131 0.032 Uiso 1 1 calc R U . . .
C31 C 0.43254(19) 0.08703(15) 0.24337(11) 0.0261(4) Uani 1 1 d . . . . .
C32 C 0.59818(19) 0.07765(15) 0.26378(11) 0.0258(4) Uani 1 1 d . . . . .
C33 C 0.6556(2) -0.02121(16) 0.22418(11) 0.0297(4) Uani 1 1 d . . . . .
H33 H 0.586812 -0.082305 0.185185 0.036 Uiso 1 1 calc R U . . .
C34 C 0.8096(2) -0.03170(16) 0.24057(12) 0.0316(4) Uani 1 1 d . . . . .
H34 H 0.845255 -0.099967 0.213610 0.038 Uiso 1 1 calc R U . . .
C35 C 0.9119(2) 0.05758(16) 0.29642(12) 0.0309(4) Uani 1 1 d . . . . .
H35 H 1.018120 0.053121 0.305624 0.037 Uiso 1 1 calc R U . . .
C36 C 0.8578(2) 0.15330(16) 0.33865(11) 0.0290(4) Uani 1 1 d . . . . .
H36 H 0.928389 0.212970 0.377925 0.035 Uiso 1 1 calc R U . . .
C37 C 0.70238(19) 0.16477(15) 0.32521(11) 0.0256(4) Uani 1 1 d . . . . .
C38 C 0.64380(19) 0.26114(15) 0.37450(10) 0.0245(4) Uani 1 1 d . . . . .
C39 C 0.73596(19) 0.35040(15) 0.43235(11) 0.0258(4) Uani 1 1 d . . . . .
H39 H 0.842663 0.350199 0.440496 0.031 Uiso 1 1 calc R U . . .
C40 C 0.68154(18) 0.44565(15) 0.48225(11) 0.0244(3) Uani 1 1 d . . . . .
C41 C 0.78590(19) 0.53285(15) 0.53930(11) 0.0260(4) Uani 1 1 d . . . . .
H41 H 0.891451 0.529352 0.544297 0.031 Uiso 1 1 calc R U . . .
C42 C 0.73846(19) 0.62568(15) 0.58951(11) 0.0257(4) Uani 1 1 d . . . . .
H42 H 0.812831 0.683101 0.628345 0.031 Uiso 1 1 calc R U . . .
C43 C 0.58606(18) 0.63610(15) 0.58411(10) 0.0239(3) Uani 1 1 d . . . . .
C44 C 0.47726(18) 0.54799(14) 0.52555(10) 0.0234(3) Uani 1 1 d . . . . .
B2 B 0.4702(2) 0.26111(17) 0.36165(12) 0.0247(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 C6 1.397(2) . ?
C1 C2 1.397(2) . ?
C1 C9 1.491(2) . ?
C2 C3 1.389(2) . ?
C3 C4 1.392(2) . ?
C4 C5 1.388(3) . ?
C4 C7 1.512(2) . ?
C5 C6 1.393(2) . ?
C8 C9 1.363(2) . ?
C8 B1 1.519(2) . ?
C9 C10 1.479(2) . ?
C10 C11 1.404(2) . ?
C10 C15 1.421(2) . ?
C11 C12 1.383(2) . ?
C12 C13 1.389(2) . ?
C13 C14 1.383(2) . ?
C14 C15 1.402(2) . ?
C15 C16 1.468(2) . ?
C16 C17 1.363(2) . ?
C16 B1 1.547(2) . ?
C17 C18 1.450(2) . ?
C18 C19 1.392(2) . ?
C18 C22 1.429(2) 2_656 ?
C19 C20 1.396(2) . ?
C20 C21 1.385(2) . ?
C21 C22 1.432(2) . ?
C21 B1 1.548(2) 2_656 ?
C22 C22 1.417(3) 2_656 ?
C23 C24 1.394(2) . ?
C23 C28 1.398(2) . ?
C23 C31 1.494(2) . ?
C24 C25 1.391(2) . ?
C25 C26 1.396(2) . ?
C26 C27 1.394(3) . ?
C26 C29 1.505(2) . ?
C27 C28 1.390(2) . ?
C30 C31 1.359(2) . ?
C30 B2 1.525(2) . ?
C31 C32 1.482(2) . ?
C32 C33 1.408(2) . ?
C32 C37 1.422(2) . ?
C33 C34 1.382(2) . ?
C34 C35 1.388(2) . ?
C35 C36 1.386(2) . ?
C36 C37 1.400(2) . ?
C37 C38 1.473(2) . ?
C38 C39 1.362(2) . ?
C38 B2 1.546(2) . ?
C39 C40 1.449(2) . ?
C40 C41 1.391(2) . ?
C40 C44 1.430(2) 2_666 ?
C41 C42 1.400(2) . ?
C42 C43 1.385(2) . ?
C43 C44 1.427(2) . ?
C43 B2 1.555(2) 2_666 ?
C44 C44 1.424(3) 2_666 ?

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
C6 C1 C2 118.02(15) . . ?
C6 C1 C9 121.23(15) . . ?
C2 C1 C9 120.63(15) . . ?
C3 C2 C1 120.90(16) . . ?
C2 C3 C4 121.22(16) . . ?
C5 C4 C3 117.80(15) . . ?
C5 C4 C7 121.31(16) . . ?
C3 C4 C7 120.89(16) . . ?
C4 C5 C6 121.58(16) . . ?
C5 C6 C1 120.46(16) . . ?
C9 C8 B1 120.32(15) . . ?
C8 C9 C10 121.67(14) . . ?
C8 C9 C1 119.56(14) . . ?
C10 C9 C1 118.78(14) . . ?
C11 C10 C15 118.13(15) . . ?
C11 C10 C9 120.05(14) . . ?
C15 C10 C9 121.67(14) . . ?
C12 C11 C10 121.88(15) . . ?
C11 C12 C13 119.80(15) . . ?
C14 C13 C12 119.58(16) . . ?
C13 C14 C15 121.72(15) . . ?
C14 C15 C10 118.81(14) . . ?
C14 C15 C16 121.96(14) . . ?
C10 C15 C16 119.08(14) . . ?
C17 C16 C15 123.32(15) . . ?
C17 C16 B1 117.83(14) . . ?
C15 C16 B1 118.82(13) . . ?
C16 C17 C18 123.79(15) . . ?
C19 C18 C22 119.05(14) . 2_656 ?
C19 C18 C17 119.33(14) . . ?
C22 C18 C17 121.60(14) 2_656 . ?
C18 C19 C20 121.07(15) . . ?
C21 C20 C19 121.95(14) . . ?
C20 C21 C22 117.89(14) . . ?
C20 C21 B1 123.17(14) . 2_656 ?
C22 C21 B1 118.93(14) . 2_656 ?
C22 C22 C18 119.14(17) 2_656 2_656 ?
C22 C22 C21 120.86(18) 2_656 . ?
C18 C22 C21 120.00(14) 2_656 . ?
C8 B1 C16 116.74(14) . . ?
C8 B1 C21 125.63(15) . 2_656 ?
C16 B1 C21 117.38(14) . 2_656 ?
C24 C23 C28 117.66(15) . . ?
C24 C23 C31 121.12(15) . . ?
C28 C23 C31 121.04(15) . . ?
C25 C24 C23 121.35(16) . . ?
C24 C25 C26 121.00(16) . . ?
C27 C26 C25 117.63(15) . . ?
C27 C26 C29 121.10(16) . . ?
C25 C26 C29 121.27(16) . . ?
C28 C27 C26 121.49(16) . . ?
C27 C28 C23 120.84(16) . . ?
C31 C30 B2 120.60(15) . . ?
C30 C31 C32 121.94(14) . . ?
C30 C31 C23 119.43(15) . . ?
C32 C31 C23 118.59(13) . . ?
C33 C32 C37 118.27(15) . . ?
C33 C32 C31 120.17(15) . . ?
C37 C32 C31 121.53(14) . . ?
C34 C33 C32 121.72(16) . . ?
C33 C34 C35 119.95(15) . . ?
C36 C35 C34 119.38(16) . . ?
C35 C36 C37 122.02(16) . . ?
C36 C37 C32 118.48(14) . . ?
C36 C37 C38 122.19(15) . . ?
C32 C37 C38 119.30(14) . . ?
C39 C38 C37 122.96(15) . . ?
C39 C38 B2 117.89(14) . . ?
C37 C38 B2 119.15(14) . . ?
C38 C39 C40 124.15(15) . . ?
C41 C40 C44 119.10(14) . 2_666 ?
C41 C40 C39 119.38(14) . . ?
C44 C40 C39 121.53(14) 2_666 . ?
C40 C41 C42 121.32(15) . . ?
C43 C42 C41 121.82(15) . . ?
C42 C43 C44 117.70(14) . . ?
C42 C43 B2 123.01(14) . 2_666 ?
C44 C43 B2 119.29(14) . 2_666 ?
C44 C44 C43 121.51(18) 2_666 . ?
C44 C44 C40 118.55(18) 2_666 2_666 ?
C43 C44 C40 119.93(14) . 2_666 ?
C30 B2 C38 116.73(14) . . ?
C30 B2 C43 125.87(15) . 2_666 ?
C38 B2 C43 117.21(14) . 2_666 ?

_refine_diff_density_max         0.219
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.050



####################################################################### 
# 
# 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_ic22216
_database_code_depnum_ccdc_archive 'CCDC 2341633'
loop_
_audit_author_name
_audit_author_address
'Yi-Hung Liu'
;National Taiwan University
Taiwan
;
_audit_update_record             
;
2024-03-20 deposited with the CCDC.	2024-09-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H24 B2 F2'
_chemical_formula_weight         588.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   8.1524(2)
_cell_length_b                   8.4349(2)
_cell_length_c                   40.5242(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2786.63(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9422
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      72.02

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_F_000             1216
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.699
_shelx_estimated_absorpt_T_min   0.953
_shelx_estimated_absorpt_T_max   0.973
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.8346
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
; 
SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015). 
"Comparison of silver and molybdenum microfocus X-ray sources for 
single-crystal structure determination" 
J. Appl. Cryst. 48, 3-10. 
doi:10.1107/S1600576714022985 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'I-mu-S microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker AXS D8 VENTURE, PhotonIII_C28'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24293
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_av_R_equivalents  0.0665
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_theta_min         2.180
_diffrn_reflns_theta_max         72.118
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             2723
_reflns_number_gt                2393
_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 APEX4'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0737P)²+2.8218P] 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         2723
_refine_ls_number_parameters     208
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0524
_refine_ls_wR_factor_ref         0.1550
_refine_ls_wR_factor_gt          0.1507
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_restrained_S_all      1.106
_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
F1 F 0.38583(17) 0.98984(18) 0.76749(3) 0.0344(4) Uani 1 1 d . . . . .
C1 C 0.3959(3) 0.9469(3) 0.73520(5) 0.0242(5) Uani 1 1 d . . . . .
C2 C 0.5159(3) 1.0152(3) 0.71605(5) 0.0236(5) Uani 1 1 d . . . . .
H2 H 0.587994 1.092541 0.725011 0.028 Uiso 1 1 calc R U . . .
C3 C 0.5291(2) 0.9686(2) 0.68340(5) 0.0210(4) Uani 1 1 d . . . . .
H3 H 0.610319 1.015711 0.669754 0.025 Uiso 1 1 calc R U . . .
C4 C 0.4248(2) 0.8531(2) 0.67015(5) 0.0201(4) Uani 1 1 d . . . . .
C5 C 0.3038(3) 0.7882(2) 0.69054(5) 0.0225(5) Uani 1 1 d . . . . .
H5 H 0.230783 0.711070 0.681834 0.027 Uiso 1 1 calc R U . . .
C6 C 0.2886(3) 0.8342(3) 0.72317(5) 0.0241(5) Uani 1 1 d . . . . .
H6 H 0.206412 0.789384 0.736934 0.029 Uiso 1 1 calc R U . . .
C7 C 0.4234(3) 0.9175(2) 0.61101(5) 0.0208(4) Uani 1 1 d . . . . .
H7 H 0.380857 1.018851 0.616649 0.025 Uiso 1 1 calc R U . . .
C8 C 0.4467(2) 0.8069(2) 0.63491(5) 0.0191(4) Uani 1 1 d . . . . .
C9 C 0.5034(2) 0.6433(2) 0.62759(5) 0.0189(4) Uani 1 1 d . . . . .
C10 C 0.5233(3) 0.5341(2) 0.65336(5) 0.0210(4) Uani 1 1 d . . . . .
H10 H 0.499867 0.566093 0.675339 0.025 Uiso 1 1 calc R U . . .
C11 C 0.5765(3) 0.3802(2) 0.64749(5) 0.0232(5) Uani 1 1 d . . . . .
H11 H 0.588557 0.307799 0.665291 0.028 Uiso 1 1 calc R U . . .
C12 C 0.6120(3) 0.3328(2) 0.61551(5) 0.0222(5) Uani 1 1 d . . . . .
H12 H 0.646873 0.227289 0.611275 0.027 Uiso 1 1 calc R U . . .
C13 C 0.5964(3) 0.4394(2) 0.58983(5) 0.0210(4) Uani 1 1 d . . . . .
H13 H 0.623004 0.406030 0.568094 0.025 Uiso 1 1 calc R U . . .
C14 C 0.5423(2) 0.5957(2) 0.59486(5) 0.0184(4) Uani 1 1 d . . . . .
C15 C 0.5302(2) 0.7115(2) 0.56770(5) 0.0180(4) Uani 1 1 d . . . . .
C16 C 0.5796(2) 0.6794(2) 0.53630(5) 0.0203(4) Uani 1 1 d . . . . .
H16 H 0.624463 0.577678 0.531887 0.024 Uiso 1 1 calc R U . . .
C17 C 0.5679(2) 0.7911(2) 0.50919(5) 0.0182(4) Uani 1 1 d . . . . .
C18 C 0.5053(2) 0.9487(2) 0.51378(5) 0.0176(4) Uani 1 1 d . . . . .
C19 C 0.6179(2) 0.7454(2) 0.47783(5) 0.0203(4) Uani 1 1 d . . . . .
H19 H 0.659398 0.641351 0.474599 0.024 Uiso 1 1 calc R U . . .
C20 C 0.6086(2) 0.8486(2) 0.45092(5) 0.0199(4) Uani 1 1 d . . . . .
H20 H 0.645412 0.813428 0.429919 0.024 Uiso 1 1 calc R U . . .
C21 C 0.5466(2) 1.0020(2) 0.45414(5) 0.0184(4) Uani 1 1 d . . . . .
B1 B 0.4651(3) 0.8798(3) 0.57510(6) 0.0189(5) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F1 C1 1.360(2) . ?
C1 C2 1.376(3) . ?
C1 C6 1.381(3) . ?
C2 C3 1.385(3) . ?
C3 C4 1.400(3) . ?
C4 C5 1.398(3) . ?
C4 C8 1.491(3) . ?
C5 C6 1.383(3) . ?
C7 C8 1.358(3) . ?
C7 B1 1.528(3) . ?
C8 C9 1.485(3) . ?
C9 C10 1.402(3) . ?
C9 C14 1.422(3) . ?
C10 C11 1.390(3) . ?
C11 C12 1.387(3) . ?
C12 C13 1.381(3) . ?
C13 C14 1.404(3) . ?
C14 C15 1.475(3) . ?
C15 C16 1.362(3) . ?
C15 B1 1.545(3) . ?
C16 C17 1.450(3) . ?
C17 C19 1.389(3) . ?
C17 C18 1.436(3) . ?
C18 C18 1.416(4) 5_676 ?
C18 C21 1.429(3) 5_676 ?
C19 C20 1.397(3) . ?
C20 C21 1.395(3) . ?
C21 B1 1.551(3) 5_676 ?

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
F1 C1 C2 118.3(2) . . ?
F1 C1 C6 119.0(2) . . ?
C2 C1 C6 122.7(2) . . ?
C1 C2 C3 118.4(2) . . ?
C2 C3 C4 121.1(2) . . ?
C5 C4 C3 118.31(19) . . ?
C5 C4 C8 123.26(19) . . ?
C3 C4 C8 118.43(18) . . ?
C6 C5 C4 121.2(2) . . ?
C1 C6 C5 118.3(2) . . ?
C8 C7 B1 120.34(18) . . ?
C7 C8 C9 122.63(18) . . ?
C7 C8 C4 119.14(18) . . ?
C9 C8 C4 118.12(17) . . ?
C10 C9 C14 118.89(18) . . ?
C10 C9 C8 119.84(18) . . ?
C14 C9 C8 121.25(18) . . ?
C11 C10 C9 121.51(19) . . ?
C12 C11 C10 119.62(19) . . ?
C13 C12 C11 119.82(19) . . ?
C12 C13 C14 122.04(19) . . ?
C13 C14 C9 118.09(18) . . ?
C13 C14 C15 122.29(18) . . ?
C9 C14 C15 119.58(17) . . ?
C16 C15 C14 123.08(18) . . ?
C16 C15 B1 117.75(18) . . ?
C14 C15 B1 119.12(17) . . ?
C15 C16 C17 124.02(19) . . ?
C19 C17 C18 118.65(18) . . ?
C19 C17 C16 119.59(18) . . ?
C18 C17 C16 121.76(18) . . ?
C18 C18 C21 121.5(2) 5_676 5_676 ?
C18 C18 C17 119.0(2) 5_676 . ?
C21 C18 C17 119.51(18) 5_676 . ?
C17 C19 C20 121.70(18) . . ?
C21 C20 C19 121.62(18) . . ?
C20 C21 C18 117.53(18) . 5_676 ?
C20 C21 B1 123.15(18) . 5_676 ?
C18 C21 B1 119.32(18) 5_676 5_676 ?
C7 B1 C15 116.92(18) . . ?
C7 B1 C21 125.46(19) . 5_676 ?
C15 B1 C21 117.58(18) . 5_676 ?

_refine_diff_density_max         0.313
_refine_diff_density_min         -0.214
_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_ic22339
_database_code_depnum_ccdc_archive 'CCDC 2341634'
loop_
_audit_author_name
_audit_author_address
'Yi-Hung Liu'
;National Taiwan University
Taiwan
;
_audit_update_record             
;
2024-03-20 deposited with the CCDC.	2024-09-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H38 B2'
_chemical_formula_weight         636.40

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

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

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   19.8935(12)
_cell_length_b                   7.5081(4)
_cell_length_c                   11.7916(7)
_cell_angle_alpha                90
_cell_angle_beta                 92.113(2)
_cell_angle_gamma                90
_cell_volume                     1760.02(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9969
_cell_measurement_theta_min      4.45
_cell_measurement_theta_max      71.94

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_F_000             672
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.503
_shelx_estimated_absorpt_T_min   0.928
_shelx_estimated_absorpt_T_max   0.961
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.8784
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
; 
SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015). 
"Comparison of silver and molybdenum microfocus X-ray sources for 
single-crystal structure determination" 
J. Appl. Cryst. 48, 3-10. 
doi:10.1107/S1600576714022985 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'I-mu-S microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker AXS D8 VENTURE, PhotonIII_C28'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27436
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.222
_diffrn_reflns_theta_max         72.178
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             3433
_reflns_number_gt                3139
_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 APEX4'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0658P)²+0.6866P] 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         3433
_refine_ls_number_parameters     229
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0427
_refine_ls_wR_factor_ref         0.1221
_refine_ls_wR_factor_gt          0.1176
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_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
C1 C 0.82662(5) 0.27365(16) 0.33337(9) 0.0190(3) Uani 1 1 d . . . . .
C2 C 0.88018(6) 0.36167(17) 0.38967(10) 0.0229(3) Uani 1 1 d . . . . .
C3 C 0.94300(6) 0.27968(18) 0.39717(10) 0.0268(3) Uani 1 1 d . . . . .
H3 H 0.979100 0.338712 0.436485 0.032 Uiso 1 1 calc R U . . .
C4 C 0.95445(6) 0.11405(18) 0.34882(10) 0.0259(3) Uani 1 1 d . . . . .
C5 C 0.90054(6) 0.02879(17) 0.29357(10) 0.0241(3) Uani 1 1 d . . . . .
H5 H 0.907498 -0.084730 0.260401 0.029 Uiso 1 1 calc R U . . .
C6 C 0.83654(6) 0.10476(16) 0.28531(9) 0.0211(3) Uani 1 1 d . . . . .
C7 C 0.87105(6) 0.54466(18) 0.43963(12) 0.0311(3) Uani 1 1 d . . . . .
H7A H 0.849455 0.622821 0.382571 0.047 Uiso 1 1 calc R U . . .
H7B H 0.915054 0.593692 0.463096 0.047 Uiso 1 1 calc R U . . .
H7C H 0.842726 0.536344 0.505678 0.047 Uiso 1 1 calc R U . . .
C8 C 1.02398(7) 0.0326(2) 0.35462(12) 0.0355(3) Uani 1 1 d . . . . .
H8A H 1.048669 0.069805 0.288226 0.053 Uiso 1 1 calc R U . . .
H8B H 1.020201 -0.097516 0.355487 0.053 Uiso 1 1 calc R U . . .
H8C H 1.048151 0.072751 0.423896 0.053 Uiso 1 1 calc R U . . .
C9 C 0.77908(6) 0.00628(17) 0.22682(11) 0.0271(3) Uani 1 1 d . . . . .
H9A H 0.741167 -0.000112 0.277417 0.041 Uiso 1 1 calc R U . . .
H9B H 0.793605 -0.114497 0.207884 0.041 Uiso 1 1 calc R U . . .
H9C H 0.765114 0.069413 0.157129 0.041 Uiso 1 1 calc R U . . .
C10 C 0.71422(6) 0.34237(16) 0.40711(10) 0.0207(3) Uani 1 1 d . . . . .
H10 H 0.725586 0.271598 0.471793 0.025 Uiso 1 1 calc R U . . .
C11 C 0.75895(5) 0.36149(15) 0.32345(10) 0.0188(3) Uani 1 1 d . . . . .
C12 C 0.74437(5) 0.46976(15) 0.22091(10) 0.0186(3) Uani 1 1 d . . . . .
C13 C 0.79312(6) 0.48232(15) 0.13753(10) 0.0206(3) Uani 1 1 d . . . . .
H13 H 0.834853 0.422358 0.149169 0.025 Uiso 1 1 calc R U . . .
C14 C 0.78172(6) 0.57952(16) 0.03942(10) 0.0228(3) Uani 1 1 d . . . . .
H14 H 0.815344 0.586055 -0.015586 0.027 Uiso 1 1 calc R U . . .
C15 C 0.72076(6) 0.66801(17) 0.02130(10) 0.0251(3) Uani 1 1 d . . . . .
H15 H 0.712591 0.734727 -0.046265 0.030 Uiso 1 1 calc R U . . .
C16 C 0.67207(6) 0.65848(16) 0.10203(10) 0.0240(3) Uani 1 1 d . . . . .
H16 H 0.630715 0.719669 0.088922 0.029 Uiso 1 1 calc R U . . .
C17 C 0.68220(6) 0.56083(15) 0.20273(10) 0.0196(3) Uani 1 1 d . . . . .
C18 C 0.63060(5) 0.54603(15) 0.28914(10) 0.0197(3) Uani 1 1 d . . . . .
C19 C 0.56829(6) 0.61913(17) 0.27567(11) 0.0250(3) Uani 1 1 d . . . . .
H19 H 0.558465 0.686505 0.208909 0.030 Uiso 1 1 calc R U . . .
C20 C 0.51581(6) 0.60025(17) 0.35742(10) 0.0233(3) Uani 1 1 d . . . . .
C21 C 0.45315(6) 0.67572(19) 0.33362(11) 0.0306(3) Uani 1 1 d . . . . .
H21 H 0.445158 0.735376 0.263368 0.037 Uiso 1 1 calc R U . . .
C22 C 0.40140(6) 0.66583(18) 0.41101(11) 0.0281(3) Uani 1 1 d . . . . .
H22 H 0.359398 0.720625 0.392318 0.034 Uiso 1 1 calc R U . . .
C23 C 0.40991(5) 0.57820(16) 0.51408(10) 0.0207(3) Uani 1 1 d . . . . .
C24 C 0.47335(5) 0.49487(15) 0.53853(9) 0.0195(3) Uani 1 1 d . . . . .
B1 B 0.64593(6) 0.43418(18) 0.39733(11) 0.0199(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.4002(16) . ?
C1 C6 1.4058(17) . ?
C1 C11 1.4998(15) . ?
C2 C3 1.3930(16) . ?
C2 C7 1.5085(18) . ?
C3 C4 1.3903(19) . ?
C4 C5 1.3903(18) . ?
C4 C8 1.5115(16) . ?
C5 C6 1.3952(16) . ?
C6 C9 1.5069(16) . ?
C10 C11 1.3601(16) . ?
C10 B1 1.5241(16) . ?
C11 C12 1.4769(16) . ?
C12 C13 1.4093(16) . ?
C12 C17 1.4226(16) . ?
C13 C14 1.3795(17) . ?
C14 C15 1.3923(17) . ?
C15 C16 1.3847(17) . ?
C16 C17 1.4037(17) . ?
C17 C18 1.4768(16) . ?
C18 C19 1.3597(17) . ?
C18 B1 1.5483(18) . ?
C19 C20 1.4538(17) . ?
C20 C21 1.3884(17) . ?
C20 C24 1.4291(17) 3_666 ?
C21 C22 1.4026(17) . ?
C22 C23 1.3869(17) . ?
C23 C24 1.4284(15) . ?
C23 B1 1.5554(17) 3_666 ?
C24 C24 1.424(2) 3_666 ?

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 120.07(10) . . ?
C2 C1 C11 119.65(10) . . ?
C6 C1 C11 120.28(10) . . ?
C3 C2 C1 119.13(11) . . ?
C3 C2 C7 119.89(11) . . ?
C1 C2 C7 120.97(10) . . ?
C4 C3 C2 121.97(11) . . ?
C3 C4 C5 117.96(11) . . ?
C3 C4 C8 120.45(12) . . ?
C5 C4 C8 121.58(12) . . ?
C4 C5 C6 122.05(11) . . ?
C5 C6 C1 118.81(11) . . ?
C5 C6 C9 120.41(11) . . ?
C1 C6 C9 120.77(10) . . ?
C11 C10 B1 120.17(10) . . ?
C10 C11 C12 122.55(10) . . ?
C10 C11 C1 120.42(10) . . ?
C12 C11 C1 117.03(10) . . ?
C13 C12 C17 118.65(10) . . ?
C13 C12 C11 119.26(10) . . ?
C17 C12 C11 122.09(10) . . ?
C14 C13 C12 121.63(11) . . ?
C13 C14 C15 119.76(11) . . ?
C16 C15 C14 119.81(11) . . ?
C15 C16 C17 121.76(11) . . ?
C16 C17 C12 118.38(10) . . ?
C16 C17 C18 122.76(10) . . ?
C12 C17 C18 118.85(10) . . ?
C19 C18 C17 122.88(11) . . ?
C19 C18 B1 117.78(11) . . ?
C17 C18 B1 119.25(10) . . ?
C18 C19 C20 123.86(11) . . ?
C21 C20 C24 118.91(11) . 3_666 ?
C21 C20 C19 119.17(11) . . ?
C24 C20 C19 121.92(10) 3_666 . ?
C20 C21 C22 121.46(12) . . ?
C23 C22 C21 121.76(11) . . ?
C22 C23 C24 117.58(11) . . ?
C22 C23 B1 123.35(10) . 3_666 ?
C24 C23 B1 119.07(10) . 3_666 ?
C24 C24 C23 121.38(13) 3_666 . ?
C24 C24 C20 118.85(13) 3_666 3_666 ?
C23 C24 C20 119.77(10) . 3_666 ?
C10 B1 C18 117.10(10) . . ?
C10 B1 C23 125.38(11) . 3_666 ?
C18 B1 C23 117.52(10) . 3_666 ?

_refine_diff_density_max         0.224
_refine_diff_density_min         -0.231
_refine_diff_density_rms         0.047



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

data_ic22316
_database_code_depnum_ccdc_archive 'CCDC 2341632'
loop_
_audit_author_name
_audit_author_address
'Yi-Hung Liu'
;National Taiwan University
Taiwan
;
_audit_update_record             
;
2024-03-20 deposited with the CCDC.	2024-09-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H30 B2'
_chemical_formula_weight         652.36

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

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

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   43.961(2)
_cell_length_b                   9.5533(4)
_cell_length_c                   7.9022(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.191(3)
_cell_angle_gamma                90
_cell_volume                     3305.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5848
_cell_measurement_theta_min      4.04
_cell_measurement_theta_max      71.96

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_F_000             1360
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.556
_shelx_estimated_absorpt_T_min   0.952
_shelx_estimated_absorpt_T_max   0.978
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.7876
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
; 
SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015). 
"Comparison of silver and molybdenum microfocus X-ray sources for 
single-crystal structure determination" 
J. Appl. Cryst. 48, 3-10. 
doi:10.1107/S1600576714022985 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'I-mu-S microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker AXS D8 VENTURE, PhotonIII_C28'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24601
_diffrn_reflns_av_unetI/netI     0.0488
_diffrn_reflns_av_R_equivalents  0.0843
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_h_max       53
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.018
_diffrn_reflns_theta_max         72.139
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             3236
_reflns_number_gt                2525
_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. Completness statistics refer to single and 
 composite reflections containing twin component 1 only. 
;

_computing_data_collection       'Bruker APEX4'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Refined as a 2-component twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0878P)²+0.8482P] 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         3236
_refine_ls_number_parameters     236
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0507
_refine_ls_wR_factor_ref         0.1491
_refine_ls_wR_factor_gt          0.1375
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_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
C1 C 0.57663(5) 0.7236(2) 0.1210(2) 0.0383(5) Uani 1 1 d . . . . .
C2 C 0.58425(5) 0.8592(2) 0.0633(3) 0.0417(5) Uani 1 1 d . . . . .
H2 H 0.604704 0.891749 0.081951 0.050 Uiso 1 1 calc R U . . .
C3 C 0.56242(6) 0.9432(3) -0.0188(3) 0.0517(6) Uani 1 1 d . . . . .
H3 H 0.568077 1.032349 -0.059186 0.062 Uiso 1 1 calc R U . . .
C4 C 0.53233(6) 0.9008(3) -0.0441(4) 0.0637(8) Uani 1 1 d . . . . .
H4 H 0.517564 0.959919 -0.102986 0.076 Uiso 1 1 calc R U . . .
C5 C 0.52376(6) 0.7737(3) 0.0155(4) 0.0609(7) Uani 1 1 d . . . . .
H5 H 0.502826 0.747648 0.001796 0.073 Uiso 1 1 calc R U . . .
C6 C 0.54546(5) 0.6795(3) 0.0976(3) 0.0460(6) Uani 1 1 d . . . . .
C7 C 0.53792(6) 0.5428(3) 0.1484(3) 0.0569(7) Uani 1 1 d . . . . .
H7 H 0.517224 0.513084 0.134916 0.068 Uiso 1 1 calc R U . . .
C8 C 0.55993(6) 0.4525(3) 0.2167(3) 0.0543(6) Uani 1 1 d . . . . .
H8 H 0.554589 0.359869 0.246139 0.065 Uiso 1 1 calc R U . . .
C9 C 0.59046(6) 0.4975(2) 0.2431(3) 0.0449(6) Uani 1 1 d . . . . .
H9 H 0.605507 0.434821 0.292586 0.054 Uiso 1 1 calc R U . . .
C10 C 0.59900(5) 0.6296(2) 0.1992(2) 0.0365(5) Uani 1 1 d . . . . .
C11 C 0.65181(5) 0.6509(2) 0.1148(2) 0.0365(5) Uani 1 1 d . . . . .
H11 H 0.645649 0.598598 0.015259 0.044 Uiso 1 1 calc R U . . .
C12 C 0.63153(5) 0.67532(19) 0.2313(2) 0.0339(5) Uani 1 1 d . . . . .
C13 C 0.64036(5) 0.74920(19) 0.3933(2) 0.0342(5) Uani 1 1 d . . . . .
C14 C 0.61856(5) 0.7667(2) 0.5101(3) 0.0407(5) Uani 1 1 d . . . . .
H14 H 0.598472 0.731771 0.483026 0.049 Uiso 1 1 calc R U . . .
C15 C 0.62556(5) 0.8338(2) 0.6650(3) 0.0427(5) Uani 1 1 d . . . . .
H15 H 0.610458 0.844163 0.742770 0.051 Uiso 1 1 calc R U . . .
C16 C 0.65478(5) 0.8855(2) 0.7045(3) 0.0414(5) Uani 1 1 d . . . . .
H16 H 0.659737 0.931811 0.809774 0.050 Uiso 1 1 calc R U . . .
C17 C 0.67661(5) 0.8700(2) 0.5921(3) 0.0392(5) Uani 1 1 d . . . . .
H17 H 0.696519 0.906259 0.621383 0.047 Uiso 1 1 calc R U . . .
C18 C 0.67034(5) 0.80192(19) 0.4347(2) 0.0341(5) Uani 1 1 d . . . . .
C19 C 0.69319(5) 0.78499(18) 0.3116(2) 0.0338(5) Uani 1 1 d . . . . .
C20 C 0.72210(5) 0.83765(19) 0.3367(2) 0.0355(5) Uani 1 1 d . . . . .
H20 H 0.727717 0.885460 0.440192 0.043 Uiso 1 1 calc R U . . .
C21 C 0.74468(5) 0.82528(19) 0.2158(2) 0.0341(5) Uani 1 1 d . . . . .
C22 C 0.73838(4) 0.75430(18) 0.0562(2) 0.0314(4) Uani 1 1 d . . . . .
C23 C 0.77356(5) 0.88377(19) 0.2540(2) 0.0361(5) Uani 1 1 d . . . . .
H23 H 0.777942 0.931169 0.359035 0.043 Uiso 1 1 calc R U . . .
C24 C 0.79614(5) 0.87425(19) 0.1414(3) 0.0352(5) Uani 1 1 d . . . . .
H24 H 0.815520 0.915419 0.172229 0.042 Uiso 1 1 calc R U . . .
C25 C 0.79121(5) 0.80639(18) -0.0146(2) 0.0330(4) Uani 1 1 d . . . . .
B1 B 0.68441(5) 0.7067(2) 0.1425(3) 0.0336(5) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.424(3) . ?
C1 C6 1.430(3) . ?
C1 C10 1.430(3) . ?
C2 C3 1.369(3) . ?
C3 C4 1.381(4) . ?
C4 C5 1.367(4) . ?
C5 C6 1.425(4) . ?
C6 C7 1.414(4) . ?
C7 C8 1.370(4) . ?
C8 C9 1.407(3) . ?
C9 C10 1.370(3) . ?
C10 C12 1.495(3) . ?
C11 C12 1.359(3) . ?
C11 B1 1.526(3) . ?
C12 C13 1.482(2) . ?
C13 C14 1.400(3) . ?
C13 C18 1.421(3) . ?
C14 C15 1.391(3) . ?
C15 C16 1.385(3) . ?
C16 C17 1.373(3) . ?
C17 C18 1.409(3) . ?
C18 C19 1.469(3) . ?
C19 C20 1.365(3) . ?
C19 B1 1.549(3) . ?
C20 C21 1.443(3) . ?
C21 C23 1.395(3) . ?
C21 C22 1.437(3) . ?
C22 C22 1.416(4) 7_665 ?
C22 C25 1.435(3) 7_665 ?
C23 C24 1.394(3) . ?
C24 C25 1.393(3) . ?
C25 B1 1.544(3) 7_665 ?

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 118.5(2) . . ?
C2 C1 C10 122.5(2) . . ?
C6 C1 C10 119.0(2) . . ?
C3 C2 C1 120.7(2) . . ?
C2 C3 C4 121.2(3) . . ?
C5 C4 C3 120.1(2) . . ?
C4 C5 C6 121.6(2) . . ?
C7 C6 C5 123.3(2) . . ?
C7 C6 C1 118.8(2) . . ?
C5 C6 C1 117.8(2) . . ?
C8 C7 C6 121.2(2) . . ?
C7 C8 C9 119.8(2) . . ?
C10 C9 C8 121.6(2) . . ?
C9 C10 C1 119.6(2) . . ?
C9 C10 C12 120.41(18) . . ?
C1 C10 C12 119.98(18) . . ?
C12 C11 B1 120.49(17) . . ?
C11 C12 C13 122.04(18) . . ?
C11 C12 C10 120.73(17) . . ?
C13 C12 C10 117.23(18) . . ?
C14 C13 C18 118.79(17) . . ?
C14 C13 C12 119.00(18) . . ?
C18 C13 C12 122.20(19) . . ?
C15 C14 C13 121.7(2) . . ?
C16 C15 C14 119.3(2) . . ?
C17 C16 C15 120.26(19) . . ?
C16 C17 C18 121.9(2) . . ?
C17 C18 C13 118.1(2) . . ?
C17 C18 C19 123.01(19) . . ?
C13 C18 C19 118.90(17) . . ?
C20 C19 C18 123.13(17) . . ?
C20 C19 B1 117.4(2) . . ?
C18 C19 B1 119.50(18) . . ?
C19 C20 C21 124.13(17) . . ?
C23 C21 C22 118.58(19) . . ?
C23 C21 C20 119.42(17) . . ?
C22 C21 C20 122.01(18) . . ?
C22 C22 C25 121.6(2) 7_665 7_665 ?
C22 C22 C21 119.0(2) 7_665 . ?
C25 C22 C21 119.39(19) 7_665 . ?
C24 C23 C21 121.50(18) . . ?
C25 C24 C23 122.17(19) . . ?
C24 C25 C22 117.1(2) . 7_665 ?
C24 C25 B1 123.79(18) . 7_665 ?
C22 C25 B1 119.07(17) 7_665 7_665 ?
C11 B1 C25 125.17(17) . 7_665 ?
C11 B1 C19 116.8(2) . . ?
C25 B1 C19 118.06(19) 7_665 . ?

_refine_diff_density_max         0.218
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.053



####################################################################### 
# 
# 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_ic21888
_database_code_depnum_ccdc_archive 'CCDC 2341636'
loop_
_audit_author_name
_audit_author_address
'Yi-Hung Liu'
;National Taiwan University
Taiwan
;
_audit_update_record             
;
2024-03-20 deposited with the CCDC.	2024-09-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H19 B'
_chemical_formula_weight         354.23

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   15.6381(8)
_cell_length_b                   14.3429(6)
_cell_length_c                   8.1555(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.268(2)
_cell_angle_gamma                90
_cell_volume                     1810.23(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9954
_cell_measurement_theta_min      2.63
_cell_measurement_theta_max      28.65

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_F_000             744
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.073
_shelx_estimated_absorpt_T_min   0.986
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.8973
_exptl_absorpt_correction_T_max  0.9939
_exptl_absorpt_process_details   
; 
SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015). 
"Comparison of silver and molybdenum microfocus X-ray sources for 
single-crystal structure determination" 
J. Appl. Cryst. 48, 3-10. 
doi:10.1107/S1600576714022985 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'I-mu-S microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker AXS D8 VENTURE, PhotonIII_C28'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            57823
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_av_R_equivalents  0.0667
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.936
_diffrn_reflns_theta_max         28.741
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4680
_reflns_number_gt                4129
_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 APEX4'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0597P)²+0.7696P] 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         4680
_refine_ls_number_parameters     254
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0436
_refine_ls_wR_factor_ref         0.1243
_refine_ls_wR_factor_gt          0.1184
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_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 0.63303(7) 0.45012(8) 0.29370(14) 0.0152(2) Uani 1 1 d . . . . .
C1 C 0.49370(7) 0.39460(7) 0.12011(12) 0.0145(2) Uani 1 1 d . . . . .
C2 C 0.54099(7) 0.31784(7) 0.06563(13) 0.0158(2) Uani 1 1 d . . . . .
C3 C 0.49805(7) 0.25343(7) -0.04350(13) 0.0185(2) Uani 1 1 d . . . . .
H3 H 0.529179 0.201867 -0.078015 0.022 Uiso 1 1 calc R U . . .
C4 C 0.40969(7) 0.26249(8) -0.10429(14) 0.0206(2) Uani 1 1 d . . . . .
H4 H 0.381854 0.217721 -0.179628 0.025 Uiso 1 1 calc R U . . .
C5 C 0.36366(7) 0.33637(8) -0.05441(13) 0.0192(2) Uani 1 1 d . . . . .
H5 H 0.304004 0.342521 -0.096083 0.023 Uiso 1 1 calc R U . . .
C6 C 0.40429(7) 0.40349(7) 0.05860(13) 0.0161(2) Uani 1 1 d . . . . .
C7 C 0.35792(7) 0.48001(7) 0.11119(13) 0.0175(2) Uani 1 1 d . . . . .
H7 H 0.298279 0.487025 0.070082 0.021 Uiso 1 1 calc R U . . .
C8 C 0.39827(7) 0.54421(7) 0.22101(13) 0.0176(2) Uani 1 1 d . . . . .
H8 H 0.366543 0.595428 0.255052 0.021 Uiso 1 1 calc R U . . .
C9 C 0.48635(7) 0.53431(7) 0.28315(13) 0.0160(2) Uani 1 1 d . . . . .
H9 H 0.513088 0.578679 0.360569 0.019 Uiso 1 1 calc R U . . .
C10 C 0.53556(7) 0.46104(7) 0.23412(12) 0.0146(2) Uani 1 1 d . . . . .
C11 C 0.68486(7) 0.50665(7) 0.43254(13) 0.0165(2) Uani 1 1 d . . . . .
H11 H 0.658611 0.557747 0.480206 0.020 Uiso 1 1 calc R U . . .
C12 C 0.76860(7) 0.48404(7) 0.48825(13) 0.0155(2) Uani 1 1 d . . . . .
C13 C 0.81717(7) 0.41792(7) 0.39675(13) 0.0161(2) Uani 1 1 d . . . . .
C14 C 0.90789(7) 0.41433(8) 0.43206(14) 0.0190(2) Uani 1 1 d . . . . .
H14 H 0.936691 0.452086 0.518567 0.023 Uiso 1 1 calc R U . . .
C15 C 0.95616(7) 0.35720(8) 0.34398(15) 0.0217(2) Uani 1 1 d . . . . .
H15 H 1.017386 0.356467 0.369282 0.026 Uiso 1 1 calc R U . . .
C16 C 0.91462(7) 0.30071(8) 0.21793(14) 0.0211(2) Uani 1 1 d . . . . .
H16 H 0.947350 0.260541 0.158261 0.025 Uiso 1 1 calc R U . . .
C17 C 0.82543(7) 0.30339(7) 0.18004(14) 0.0191(2) Uani 1 1 d . . . . .
H17 H 0.797718 0.264946 0.093448 0.023 Uiso 1 1 calc R U . . .
C18 C 0.77478(7) 0.36155(7) 0.26640(13) 0.0158(2) Uani 1 1 d . . . . .
C19 C 0.68071(7) 0.36931(7) 0.22116(12) 0.0153(2) Uani 1 1 d . . . . .
C20 C 0.63277(7) 0.30764(7) 0.11851(13) 0.0162(2) Uani 1 1 d . . . . .
H20 H 0.661237 0.255262 0.079815 0.019 Uiso 1 1 calc R U . . .
C21 C 0.81105(6) 0.52391(7) 0.64809(13) 0.0163(2) Uani 1 1 d . . . . .
C22 C 0.85262(7) 0.46578(7) 0.77294(14) 0.0181(2) Uani 1 1 d . . . . .
H22 H 0.859475 0.401404 0.750742 0.022 Uiso 1 1 calc R U . . .
C23 C 0.88388(7) 0.50094(8) 0.92837(14) 0.0196(2) Uani 1 1 d . . . . .
H23 H 0.911679 0.460114 1.011079 0.023 Uiso 1 1 calc R U . . .
C24 C 0.87529(7) 0.59518(8) 0.96571(14) 0.0188(2) Uani 1 1 d . . . . .
C25 C 0.83478(7) 0.65322(7) 0.84097(14) 0.0189(2) Uani 1 1 d . . . . .
H25 H 0.828830 0.717758 0.863007 0.023 Uiso 1 1 calc R U . . .
C26 C 0.80290(7) 0.61845(7) 0.68486(13) 0.0176(2) Uani 1 1 d . . . . .
H26 H 0.775269 0.659431 0.602236 0.021 Uiso 1 1 calc R U . . .
C27 C 0.90739(8) 0.63139(9) 1.13674(15) 0.0268(3) Uani 1 1 d . . . . .
H27A H 0.871055 0.606846 1.215158 0.040 Uiso 1 1 calc R U . . .
H27B H 0.904779 0.699657 1.136322 0.040 Uiso 1 1 calc R U . . .
H27C H 0.967249 0.611239 1.170081 0.040 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 C11 1.5273(15) . ?
B1 C10 1.5398(15) . ?
B1 C19 1.5415(15) . ?
C1 C6 1.4217(14) . ?
C1 C10 1.4234(14) . ?
C1 C2 1.4320(14) . ?
C2 C3 1.3873(14) . ?
C2 C20 1.4455(14) . ?
C3 C4 1.4053(15) . ?
C4 C5 1.3751(16) . ?
C5 C6 1.4182(14) . ?
C6 C7 1.4155(15) . ?
C7 C8 1.3732(15) . ?
C8 C9 1.4049(14) . ?
C9 C10 1.3947(14) . ?
C11 C12 1.3622(14) . ?
C12 C13 1.4819(14) . ?
C12 C21 1.4894(14) . ?
C13 C14 1.4074(14) . ?
C13 C18 1.4214(14) . ?
C14 C15 1.3832(16) . ?
C15 C16 1.3940(16) . ?
C16 C17 1.3851(15) . ?
C17 C18 1.4070(14) . ?
C18 C19 1.4685(14) . ?
C19 C20 1.3656(14) . ?
C21 C26 1.3986(14) . ?
C21 C22 1.4014(15) . ?
C22 C23 1.3863(15) . ?
C23 C24 1.3963(15) . ?
C24 C25 1.3943(15) . ?
C24 C27 1.5053(15) . ?
C25 C26 1.3913(15) . ?

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
C11 B1 C10 125.15(9) . . ?
C11 B1 C19 116.70(9) . . ?
C10 B1 C19 117.83(9) . . ?
C6 C1 C10 120.47(9) . . ?
C6 C1 C2 119.01(9) . . ?
C10 C1 C2 120.52(9) . . ?
C3 C2 C1 119.15(10) . . ?
C3 C2 C20 119.48(10) . . ?
C1 C2 C20 121.34(9) . . ?
C2 C3 C4 121.69(10) . . ?
C5 C4 C3 119.80(10) . . ?
C4 C5 C6 120.71(10) . . ?
C7 C6 C5 121.47(10) . . ?
C7 C6 C1 118.90(9) . . ?
C5 C6 C1 119.63(10) . . ?
C8 C7 C6 120.68(10) . . ?
C7 C8 C9 120.15(10) . . ?
C10 C9 C8 121.70(10) . . ?
C9 C10 C1 118.09(9) . . ?
C9 C10 B1 123.24(9) . . ?
C1 C10 B1 118.65(9) . . ?
C12 C11 B1 120.20(9) . . ?
C11 C12 C13 121.48(9) . . ?
C11 C12 C21 119.11(9) . . ?
C13 C12 C21 119.36(9) . . ?
C14 C13 C18 118.70(10) . . ?
C14 C13 C12 119.66(9) . . ?
C18 C13 C12 121.53(9) . . ?
C15 C14 C13 121.65(10) . . ?
C14 C15 C16 119.73(10) . . ?
C17 C16 C15 119.74(10) . . ?
C16 C17 C18 121.74(10) . . ?
C17 C18 C13 118.43(10) . . ?
C17 C18 C19 122.33(10) . . ?
C13 C18 C19 119.17(9) . . ?
C20 C19 C18 123.15(9) . . ?
C20 C19 B1 117.98(9) . . ?
C18 C19 B1 118.87(9) . . ?
C19 C20 C2 123.46(9) . . ?
C26 C21 C22 117.91(10) . . ?
C26 C21 C12 121.14(9) . . ?
C22 C21 C12 120.62(9) . . ?
C23 C22 C21 120.91(10) . . ?
C22 C23 C24 121.28(10) . . ?
C25 C24 C23 117.82(10) . . ?
C25 C24 C27 121.74(10) . . ?
C23 C24 C27 120.42(10) . . ?
C26 C25 C24 121.27(10) . . ?
C25 C26 C21 120.80(10) . . ?

_refine_diff_density_max         0.419
_refine_diff_density_min         -0.280
_refine_diff_density_rms         0.052



####################################################################### 
# 
# 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_ic22268
_database_code_depnum_ccdc_archive 'CCDC 2341635'
loop_
_audit_author_name
_audit_author_address
'Yi-Hung Liu'
;National Taiwan University
Taiwan
;
_audit_update_record             
;
2024-03-20 deposited with the CCDC.	2024-09-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H22 B2 S2'
_chemical_formula_weight         564.29

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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                   9.3575(2)
_cell_length_b                   12.6004(3)
_cell_length_c                   17.5852(5)
_cell_angle_alpha                96.4677(12)
_cell_angle_beta                 98.9712(13)
_cell_angle_gamma                104.1357(12)
_cell_volume                     1961.32(8)
_cell_formula_units_Z            3
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9947
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      72.40

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_F_000             876
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    2.058
_shelx_estimated_absorpt_T_min   0.821
_shelx_estimated_absorpt_T_max   0.941
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.8765
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
; 
SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015). 
"Comparison of silver and molybdenum microfocus X-ray sources for 
single-crystal structure determination" 
J. Appl. Cryst. 48, 3-10. 
doi:10.1107/S1600576714022985 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'I-mu-S microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker AXS D8 VENTURE, PhotonIII_C28'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37325
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.576
_diffrn_reflns_theta_max         72.448
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             7622
_reflns_number_gt                6314
_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 APEX4'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0653P)²+0.5866P] 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         7622
_refine_ls_number_parameters     706
_refine_ls_number_restraints     1073
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0393
_refine_ls_wR_factor_ref         0.1123
_refine_ls_wR_factor_gt          0.1020
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      0.994
_refine_ls_shift/su_max          0.010
_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
S1 S 0.44653(8) 0.80609(5) 0.99161(3) 0.02558(18) Uani 0.873(2) 1 d D U P A 1
C31 C 0.4471(9) 0.7093(4) 0.9156(5) 0.0210(6) Uani 0.873(2) 1 d D U P A 1
H31 H 0.379795 0.637162 0.903764 0.025 Uiso 0.873(2) 1 calc R U P A 1
C32 C 0.5556(8) 0.7471(4) 0.8737(4) 0.0161(5) Uani 0.873(2) 1 d D U P A 1
C33 C 0.6385(6) 0.8586(4) 0.9048(3) 0.0193(5) Uani 0.873(2) 1 d D U P A 1
H33 H 0.718561 0.898077 0.883170 0.023 Uiso 0.873(2) 1 calc R U P A 1
C34 C 0.5946(9) 0.9029(6) 0.9667(4) 0.0259(9) Uani 0.873(2) 1 d D U P A 1
H34 H 0.637468 0.976381 0.993539 0.031 Uiso 0.873(2) 1 calc R U P A 1
S1' S 0.5882(17) 0.9083(10) 0.9769(7) 0.0298(15) Uani 0.127(2) 1 d D U P A 2
C31' C 0.647(5) 0.850(3) 0.897(2) 0.021(2) Uani 0.127(2) 1 d D U P A 2
H31' H 0.727140 0.888104 0.875315 0.026 Uiso 0.127(2) 1 calc R U P A 2
C32' C 0.563(6) 0.742(3) 0.870(3) 0.0217(19) Uani 0.127(2) 1 d D U P A 2
C33' C 0.453(6) 0.705(3) 0.915(3) 0.023(2) Uani 0.127(2) 1 d D U P A 2
H33' H 0.390152 0.631488 0.906480 0.028 Uiso 0.127(2) 1 calc R U P A 2
C34' C 0.446(2) 0.7868(14) 0.9724(12) 0.0244(19) Uani 0.127(2) 1 d D U P A 2
H34' H 0.373760 0.778267 1.005267 0.029 Uiso 0.127(2) 1 calc R U P A 2
S2 S 0.03743(8) -0.12491(6) 0.04933(4) 0.02119(19) Uani 0.799(2) 1 d D U P B 1
C35 C -0.0287(12) -0.0388(8) 0.1092(3) 0.0177(8) Uani 0.799(2) 1 d D U P B 1
H35 H -0.101082 -0.001508 0.091154 0.021 Uiso 0.799(2) 1 calc R U P B 1
C36 C 0.0362(8) -0.0299(7) 0.1877(3) 0.0137(7) Uani 0.799(2) 1 d D U P B 1
C37 C 0.1414(5) -0.0968(5) 0.1957(2) 0.0164(7) Uani 0.799(2) 1 d D U P B 1
H37 H 0.197275 -0.101572 0.244528 0.020 Uiso 0.799(2) 1 calc R U P B 1
C38 C 0.1533(6) -0.1520(4) 0.1273(2) 0.0196(8) Uani 0.799(2) 1 d D U P B 1
H38 H 0.217164 -0.199560 0.122737 0.024 Uiso 0.799(2) 1 calc R U P B 1
S2' S 0.1336(6) -0.1656(4) 0.1065(2) 0.0239(9) Uani 0.201(2) 1 d D U P B 2
C35' C 0.121(2) -0.090(2) 0.1927(10) 0.0174(17) Uani 0.201(2) 1 d D U P B 2
H35' H 0.172408 -0.095002 0.242739 0.021 Uiso 0.201(2) 1 calc R U P B 2
C36' C 0.031(4) -0.026(3) 0.1801(12) 0.0176(17) Uani 0.201(2) 1 d D U P B 2
C37' C -0.028(5) -0.031(3) 0.1062(13) 0.0189(17) Uani 0.201(2) 1 d D U P B 2
H37' H -0.092757 0.012256 0.089266 0.023 Uiso 0.201(2) 1 calc R U P B 2
C38' C 0.0104(13) -0.1017(10) 0.0580(7) 0.0180(16) Uani 0.201(2) 1 d D U P B 2
H38' H -0.025128 -0.116109 0.003246 0.022 Uiso 0.201(2) 1 calc R U P B 2
B1 B 0.45918(19) 0.54665(14) 0.67711(10) 0.0166(3) Uani 1 1 d . . . . .
B2 B 0.12438(19) 0.18341(14) 0.37457(10) 0.0160(3) Uani 1 1 d . . . . .
C1 C 0.44862(16) 0.62323(12) 0.74861(9) 0.0177(3) Uani 1 1 d . . . . .
H1 H 0.353859 0.633531 0.755320 0.021 Uiso 1 1 calc R U . . .
C2 C 0.57383(17) 0.67699(12) 0.80292(9) 0.0159(3) Uani 1 1 d . . . . .
C3 C 0.72506(16) 0.66741(12) 0.79420(9) 0.0154(3) Uani 1 1 d . . . . .
C4 C 0.85017(16) 0.71961(12) 0.85333(9) 0.0173(3) Uani 1 1 d . . . . .
H4 H 0.835186 0.757243 0.900135 0.021 Uiso 1 1 calc R U . . .
C5 C 0.99440(17) 0.71791(12) 0.84553(9) 0.0194(3) Uani 1 1 d . . . . .
H5 H 1.077001 0.754120 0.886386 0.023 Uiso 1 1 calc R U . . .
C6 C 1.01739(17) 0.66288(12) 0.77754(9) 0.0188(3) Uani 1 1 d . . . . .
H6 H 1.116395 0.664215 0.770498 0.023 Uiso 1 1 calc R U . . .
C7 C 0.89570(17) 0.60607(12) 0.72006(9) 0.0173(3) Uani 1 1 d . . . . .
H7 H 0.912686 0.566916 0.674389 0.021 Uiso 1 1 calc R U . . .
C8 C 0.74779(16) 0.60443(12) 0.72706(9) 0.0149(3) Uani 1 1 d . . . . .
C9 C 0.61749(16) 0.53835(12) 0.66854(9) 0.0151(3) Uani 1 1 d . . . . .
C10 C 0.62841(16) 0.46293(12) 0.60952(9) 0.0163(3) Uani 1 1 d . . . . .
H10 H 0.725470 0.455336 0.605140 0.020 Uiso 1 1 calc R U . . .
C11 C 0.50080(16) 0.39318(12) 0.55269(9) 0.0153(3) Uani 1 1 d . . . . .
C12 C 0.52466(16) 0.31735(12) 0.49568(9) 0.0177(3) Uani 1 1 d . . . . .
H12 H 0.623717 0.311420 0.494906 0.021 Uiso 1 1 calc R U . . .
C13 C 0.40533(17) 0.24947(12) 0.43930(9) 0.0174(3) Uani 1 1 d . . . . .
H13 H 0.425338 0.198204 0.401176 0.021 Uiso 1 1 calc R U . . .
C14 C 0.25854(16) 0.25500(12) 0.43756(9) 0.0156(3) Uani 1 1 d . . . . .
C15 C 0.23166(16) 0.33141(12) 0.49618(9) 0.0145(3) Uani 1 1 d . . . . .
C16 C 0.35140(16) 0.40041(12) 0.55439(9) 0.0147(3) Uani 1 1 d . . . . .
C17 C 0.32427(16) 0.47584(12) 0.61409(9) 0.0150(3) Uani 1 1 d . . . . .
C18 C 0.17662(17) 0.47979(12) 0.61262(9) 0.0172(3) Uani 1 1 d . . . . .
H18 H 0.155788 0.528859 0.651920 0.021 Uiso 1 1 calc R U . . .
C19 C 0.05787(16) 0.41389(12) 0.55518(9) 0.0174(3) Uani 1 1 d . . . . .
H19 H -0.041133 0.419900 0.556041 0.021 Uiso 1 1 calc R U . . .
C20 C 0.08177(16) 0.33970(12) 0.49679(9) 0.0149(3) Uani 1 1 d . . . . .
C21 C -0.04515(16) 0.27282(12) 0.43828(9) 0.0160(3) Uani 1 1 d . . . . .
H21 H -0.141983 0.281722 0.441727 0.019 Uiso 1 1 calc R U . . .
C22 C -0.03342(16) 0.19816(12) 0.37881(9) 0.0151(3) Uani 1 1 d . . . . .
C23 C -0.16258(16) 0.13139(12) 0.31920(9) 0.0154(3) Uani 1 1 d . . . . .
C24 C -0.30875(17) 0.14018(13) 0.31917(9) 0.0199(3) Uani 1 1 d . . . . .
H24 H -0.324889 0.192975 0.357634 0.024 Uiso 1 1 calc R U . . .
C25 C -0.43089(17) 0.07443(14) 0.26490(10) 0.0224(3) Uani 1 1 d . . . . .
H25 H -0.528359 0.084035 0.265347 0.027 Uiso 1 1 calc R U . . .
C26 C -0.40974(17) -0.00553(13) 0.20990(9) 0.0210(3) Uani 1 1 d . . . . .
H26 H -0.493148 -0.053043 0.173779 0.025 Uiso 1 1 calc R U . . .
C27 C -0.26637(17) -0.01546(12) 0.20809(9) 0.0175(3) Uani 1 1 d . . . . .
H27 H -0.253065 -0.070860 0.170567 0.021 Uiso 1 1 calc R U . . .
C28 C -0.13959(16) 0.05367(12) 0.25994(9) 0.0154(3) Uani 1 1 d . . . . .
C29 C 0.01314(16) 0.04422(12) 0.25315(9) 0.0153(3) Uani 1 1 d . . . . .
C30 C 0.13656(16) 0.10193(12) 0.30676(9) 0.0174(3) Uani 1 1 d . . . . .
H30 H 0.231909 0.091198 0.301795 0.021 Uiso 1 1 calc R U . . .
S3 S 0.2232(2) 0.43945(14) 0.98958(9) 0.0250(3) Uani 0.565(2) 1 d D U P C 1
C54 C 0.2904(17) 0.3661(14) 0.9243(7) 0.0210(11) Uani 0.565(2) 1 d D U P C 1
H54 H 0.357875 0.323123 0.938513 0.025 Uiso 0.565(2) 1 calc R U P C 1
C55 C 0.237(2) 0.3747(17) 0.8479(6) 0.0164(10) Uani 0.565(2) 1 d D U P C 1
C56 C 0.137(2) 0.4428(14) 0.8443(5) 0.0182(11) Uani 0.565(2) 1 d D U P C 1
H56 H 0.088091 0.457845 0.796810 0.022 Uiso 0.565(2) 1 calc R U P C 1
C57 C 0.1175(9) 0.4848(6) 0.9162(3) 0.0187(10) Uani 0.565(2) 1 d D U P C 1
H57 H 0.054754 0.532170 0.924726 0.022 Uiso 0.565(2) 1 calc R U P C 1
S3' S 0.1202(3) 0.4884(2) 0.93896(10) 0.0270(4) Uani 0.435(2) 1 d D U P C 2
C54' C 0.140(3) 0.4378(19) 0.8491(6) 0.0189(14) Uani 0.435(2) 1 d D U P C 2
H54' H 0.088352 0.452855 0.802311 0.023 Uiso 0.435(2) 1 calc R U P C 2
C55' C 0.240(3) 0.372(2) 0.8503(8) 0.0171(13) Uani 0.435(2) 1 d D U P C 2
C56' C 0.301(2) 0.3640(18) 0.9277(9) 0.0219(14) Uani 0.435(2) 1 d D U P C 2
H56' H 0.373900 0.324318 0.940349 0.026 Uiso 0.435(2) 1 calc R U P C 2
C57' C 0.2445(10) 0.4203(7) 0.9827(5) 0.0223(13) Uani 0.435(2) 1 d D U P C 2
H57' H 0.269946 0.421658 1.037347 0.027 Uiso 0.435(2) 1 calc R U P C 2
B3 B 0.16032(18) 0.18389(13) 0.65064(10) 0.0159(3) Uani 1 1 d . . . . .
C39 C 0.14383(16) 0.25895(12) 0.72095(9) 0.0169(3) Uani 1 1 d . . . . .
H39 H 0.047784 0.268676 0.725403 0.020 Uiso 1 1 calc R U . . .
C40 C 0.26496(16) 0.31239(12) 0.77759(9) 0.0159(3) Uani 1 1 d . . . . .
C41 C 0.41956(16) 0.31079(12) 0.76926(9) 0.0158(3) Uani 1 1 d . . . . .
C42 C 0.54350(17) 0.38114(12) 0.82225(9) 0.0182(3) Uani 1 1 d . . . . .
H42 H 0.526482 0.428444 0.863936 0.022 Uiso 1 1 calc R U . . .
C43 C 0.68981(17) 0.38360(13) 0.81554(9) 0.0200(3) Uani 1 1 d . . . . .
H43 H 0.771624 0.431225 0.852586 0.024 Uiso 1 1 calc R U . . .
C44 C 0.71577(16) 0.31582(12) 0.75419(9) 0.0190(3) Uani 1 1 d . . . . .
H44 H 0.815682 0.316978 0.749042 0.023 Uiso 1 1 calc R U . . .
C45 C 0.59616(17) 0.24669(12) 0.70063(9) 0.0180(3) Uani 1 1 d . . . . .
H45 H 0.615569 0.200884 0.658873 0.022 Uiso 1 1 calc R U . . .
C46 C 0.44707(16) 0.24218(12) 0.70610(9) 0.0152(3) Uani 1 1 d . . . . .
C47 C 0.31931(16) 0.17190(12) 0.64741(9) 0.0149(3) Uani 1 1 d . . . . .
C48 C 0.33355(16) 0.09317(12) 0.59138(9) 0.0159(3) Uani 1 1 d . . . . .
H48 H 0.430483 0.082614 0.590719 0.019 Uiso 1 1 calc R U . . .
C49 C 0.20856(16) 0.02448(12) 0.53259(9) 0.0153(3) Uani 1 1 d . . . . .
C50 C 0.23481(16) -0.05319(12) 0.47772(9) 0.0172(3) Uani 1 1 d . . . . .
H50 H 0.333624 -0.061228 0.479860 0.021 Uiso 1 1 calc R U . . .
C51 C 0.11824(16) -0.11984(12) 0.41932(9) 0.0166(3) Uani 1 1 d . . . . .
H51 H 0.140205 -0.171713 0.382408 0.020 Uiso 1 1 calc R U . . .
C52 C -0.02857(16) -0.11243(12) 0.41372(9) 0.0150(3) Uani 1 1 d . . . . .
C53 C -0.05850(16) -0.03444(11) 0.47024(8) 0.0145(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C31 1.706(4) . ?
S1 C34 1.756(6) . ?
C31 C32 1.370(3) . ?
C32 C33 1.427(3) . ?
C32 C2 1.500(3) . ?
C33 C34 1.334(5) . ?
S1' C31' 1.729(12) . ?
S1' C34' 1.751(12) . ?
C31' C32' 1.383(12) . ?
C32' C2 1.392(18) . ?
C32' C33' 1.417(12) . ?
C33' C34' 1.379(12) . ?
S2 C35 1.715(6) . ?
S2 C38 1.730(4) . ?
C35 C36 1.399(6) . ?
C36 C37 1.445(6) . ?
C36 C29 1.476(7) . ?
C37 C38 1.353(5) . ?
S2' C35' 1.732(14) . ?
S2' C38' 1.734(11) . ?
C35' C36' 1.32(2) . ?
C36' C37' 1.32(2) . ?
C36' C29 1.53(3) . ?
C37' C38' 1.31(2) . ?
B1 C1 1.528(2) . ?
B1 C9 1.539(2) . ?
B1 C17 1.552(2) . ?
B2 C30 1.521(2) . ?
B2 C22 1.545(2) . ?
B2 C14 1.551(2) . ?
C1 C2 1.364(2) . ?
C2 C3 1.479(2) . ?
C3 C4 1.405(2) . ?
C3 C8 1.421(2) . ?
C4 C5 1.383(2) . ?
C5 C6 1.387(2) . ?
C6 C7 1.382(2) . ?
C7 C8 1.404(2) . ?
C8 C9 1.469(2) . ?
C9 C10 1.360(2) . ?
C10 C11 1.454(2) . ?
C11 C12 1.388(2) . ?
C11 C16 1.428(2) . ?
C12 C13 1.399(2) . ?
C13 C14 1.388(2) . ?
C14 C15 1.424(2) . ?
C15 C16 1.423(2) . ?
C15 C20 1.433(2) . ?
C16 C17 1.431(2) . ?
C17 C18 1.391(2) . ?
C18 C19 1.398(2) . ?
C19 C20 1.391(2) . ?
C20 C21 1.454(2) . ?
C21 C22 1.362(2) . ?
C22 C23 1.475(2) . ?
C23 C24 1.399(2) . ?
C23 C28 1.426(2) . ?
C24 C25 1.387(2) . ?
C25 C26 1.388(2) . ?
C26 C27 1.382(2) . ?
C27 C28 1.406(2) . ?
C28 C29 1.485(2) . ?
C29 C30 1.359(2) . ?
S3 C54 1.684(8) . ?
S3 C57 1.736(6) . ?
C54 C55 1.383(7) . ?
C55 C56 1.418(7) . ?
C55 C40 1.481(8) . ?
C56 C57 1.371(8) . ?
S3' C54' 1.692(9) . ?
S3' C57' 1.743(8) . ?
C54' C55' 1.390(9) . ?
C55' C56' 1.417(9) . ?
C55' C40 1.490(9) . ?
C56' C57' 1.384(10) . ?
B3 C39 1.521(2) . ?
B3 C47 1.541(2) . ?
B3 C52 1.551(2) 2_556 ?
C39 C40 1.362(2) . ?
C40 C41 1.481(2) . ?
C41 C42 1.405(2) . ?
C41 C46 1.424(2) . ?
C42 C43 1.386(2) . ?
C43 C44 1.389(2) . ?
C44 C45 1.382(2) . ?
C45 C46 1.401(2) . ?
C46 C47 1.473(2) . ?
C47 C48 1.363(2) . ?
C48 C49 1.454(2) . ?
C49 C50 1.388(2) . ?
C49 C53 1.434(2) 2_556 ?
C50 C51 1.400(2) . ?
C51 C52 1.389(2) . ?
C52 C53 1.426(2) . ?
C53 C53 1.422(3) 2_556 ?

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
C31 S1 C34 91.4(2) . . ?
C32 C31 S1 112.47(18) . . ?
C31 C32 C33 111.13(19) . . ?
C31 C32 C2 121.7(3) . . ?
C33 C32 C2 127.2(3) . . ?
C34 C33 C32 114.6(4) . . ?
C33 C34 S1 110.4(4) . . ?
C31' S1' C34' 91.2(13) . . ?
C32' C31' S1' 112.1(14) . . ?
C31' C32' C2 126(2) . . ?
C31' C32' C33' 112.4(10) . . ?
C2 C32' C33' 122(3) . . ?
C34' C33' C32' 113.1(10) . . ?
C33' C34' S1' 111.1(14) . . ?
C35 S2 C38 92.1(3) . . ?
C36 C35 S2 112.2(3) . . ?
C35 C36 C37 110.2(3) . . ?
C35 C36 C29 125.8(4) . . ?
C37 C36 C29 123.7(3) . . ?
C38 C37 C36 114.0(4) . . ?
C37 C38 S2 111.4(4) . . ?
C35' S2' C38' 87.9(9) . . ?
C36' C35' S2' 111.5(14) . . ?
C35' C36' C37' 114.4(13) . . ?
C35' C36' C29 115.2(13) . . ?
C37' C36' C29 130.4(16) . . ?
C38' C37' C36' 114.6(13) . . ?
C37' C38' S2' 111.7(14) . . ?
C1 B1 C9 116.52(13) . . ?
C1 B1 C17 125.49(14) . . ?
C9 B1 C17 117.98(13) . . ?
C30 B2 C22 116.98(13) . . ?
C30 B2 C14 124.96(14) . . ?
C22 B2 C14 118.02(13) . . ?
C2 C1 B1 120.71(14) . . ?
C1 C2 C32' 121(3) . . ?
C1 C2 C3 122.09(13) . . ?
C32' C2 C3 117(3) . . ?
C1 C2 C32 118.3(3) . . ?
C3 C2 C32 119.6(3) . . ?
C4 C3 C8 118.30(13) . . ?
C4 C3 C2 120.31(13) . . ?
C8 C3 C2 121.38(13) . . ?
C5 C4 C3 122.06(14) . . ?
C4 C5 C6 119.41(14) . . ?
C7 C6 C5 119.74(14) . . ?
C6 C7 C8 122.06(14) . . ?
C7 C8 C3 118.15(13) . . ?
C7 C8 C9 122.26(13) . . ?
C3 C8 C9 119.57(13) . . ?
C10 C9 C8 122.86(13) . . ?
C10 C9 B1 117.53(13) . . ?
C8 C9 B1 119.42(13) . . ?
C9 C10 C11 124.08(14) . . ?
C12 C11 C16 119.19(13) . . ?
C12 C11 C10 119.24(13) . . ?
C16 C11 C10 121.57(13) . . ?
C11 C12 C13 121.15(14) . . ?
C14 C13 C12 121.80(14) . . ?
C13 C14 C15 117.84(13) . . ?
C13 C14 B2 123.13(14) . . ?
C15 C14 B2 119.03(13) . . ?
C16 C15 C14 121.15(13) . . ?
C16 C15 C20 119.09(13) . . ?
C14 C15 C20 119.76(13) . . ?
C15 C16 C11 118.85(13) . . ?
C15 C16 C17 121.22(13) . . ?
C11 C16 C17 119.94(13) . . ?
C18 C17 C16 117.43(13) . . ?
C18 C17 B1 123.85(13) . . ?
C16 C17 B1 118.70(13) . . ?
C17 C18 C19 122.14(14) . . ?
C20 C19 C18 121.33(13) . . ?
C19 C20 C15 118.78(13) . . ?
C19 C20 C21 119.41(13) . . ?
C15 C20 C21 121.81(13) . . ?
C22 C21 C20 123.87(13) . . ?
C21 C22 C23 123.55(13) . . ?
C21 C22 B2 117.50(13) . . ?
C23 C22 B2 118.95(13) . . ?
C24 C23 C28 118.25(13) . . ?
C24 C23 C22 122.26(13) . . ?
C28 C23 C22 119.49(13) . . ?
C25 C24 C23 122.23(14) . . ?
C24 C25 C26 119.53(14) . . ?
C27 C26 C25 119.48(14) . . ?
C26 C27 C28 122.20(14) . . ?
C27 C28 C23 118.12(13) . . ?
C27 C28 C29 120.40(13) . . ?
C23 C28 C29 121.48(13) . . ?
C30 C29 C36 117.3(3) . . ?
C30 C29 C28 121.86(13) . . ?
C36 C29 C28 120.8(3) . . ?
C30 C29 C36' 119.7(12) . . ?
C28 C29 C36' 118.2(11) . . ?
C29 C30 B2 121.02(14) . . ?
C54 S3 C57 91.8(5) . . ?
C55 C54 S3 113.2(5) . . ?
C54 C55 C56 111.0(5) . . ?
C54 C55 C40 125.9(10) . . ?
C56 C55 C40 122.8(9) . . ?
C57 C56 C55 113.3(6) . . ?
C56 C57 S3 110.7(6) . . ?
C54' S3' C57' 91.3(6) . . ?
C55' C54' S3' 113.4(7) . . ?
C54' C55' C56' 111.4(6) . . ?
C54' C55' C40 122.1(12) . . ?
C56' C55' C40 126.3(12) . . ?
C57' C56' C55' 112.6(7) . . ?
C56' C57' S3' 111.3(8) . . ?
C39 B3 C47 116.70(13) . . ?
C39 B3 C52 125.01(14) . 2_556 ?
C47 B3 C52 118.10(13) . 2_556 ?
C40 C39 B3 120.86(14) . . ?
C39 C40 C55 117.5(8) . . ?
C39 C40 C41 121.80(13) . . ?
C55 C40 C41 120.7(8) . . ?
C39 C40 C55' 118.7(11) . . ?
C41 C40 C55' 119.5(10) . . ?
C42 C41 C46 118.29(13) . . ?
C42 C41 C40 120.28(13) . . ?
C46 C41 C40 121.38(13) . . ?
C43 C42 C41 121.99(14) . . ?
C42 C43 C44 119.39(14) . . ?
C45 C44 C43 119.94(14) . . ?
C44 C45 C46 121.91(14) . . ?
C45 C46 C41 118.46(13) . . ?
C45 C46 C47 122.10(14) . . ?
C41 C46 C47 119.40(13) . . ?
C48 C47 C46 123.19(13) . . ?
C48 C47 B3 117.70(13) . . ?
C46 C47 B3 119.07(13) . . ?
C47 C48 C49 123.60(14) . . ?
C50 C49 C53 118.97(13) . 2_556 ?
C50 C49 C48 119.23(13) . . ?
C53 C49 C48 121.81(13) 2_556 . ?
C49 C50 C51 121.16(14) . . ?
C52 C51 C50 121.97(14) . . ?
C51 C52 C53 117.81(13) . . ?
C51 C52 B3 123.47(14) . 2_556 ?
C53 C52 B3 118.72(13) . 2_556 ?
C53 C53 C52 121.07(17) 2_556 . ?
C53 C53 C49 119.01(17) 2_556 2_556 ?
C52 C53 C49 119.92(13) . 2_556 ?

_refine_diff_density_max         0.261
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.060



