# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_AC
_audit_block_doi                 10.5517/ccdc.csd.cc27tg2m
_database_code_depnum_ccdc_archive 'CCDC 2080040'
loop_
_audit_author_name
_audit_author_address
'Kang Mun Lee'
;Kangwon National University
South Korea
;
_audit_update_record             
;
2021-04-26 deposited with the CCDC.	2021-06-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H28 B10'
_chemical_formula_weight         472.60

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                   10.494(2)
_cell_length_b                   20.153(4)
_cell_length_c                   13.056(3)
_cell_angle_alpha                90
_cell_angle_beta                 108.95(3)
_cell_angle_gamma                90
_cell_volume                     2611.5(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    25889
_cell_measurement_theta_min      3.187
_cell_measurement_theta_max      27.511

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_F_000             984
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.062
_shelx_estimated_absorpt_T_min   0.969
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.976
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Photon II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25889
_diffrn_reflns_av_unetI/netI     0.0702
_diffrn_reflns_av_R_equivalents  0.0928
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.187
_diffrn_reflns_theta_max         27.511
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5986
_reflns_number_gt                3278
_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 APEXIII'
_computing_cell_refinement       'Bruker APEXIII'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    SHELXS
_computing_structure_refinement  SHELXL
_computing_molecular_graphics    ORTEP
_computing_publication_material  CIFTAB

_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)+(0.0500P)²+0.7426P] 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         5986
_refine_ls_number_parameters     343
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1343
_refine_ls_R_factor_gt           0.0671
_refine_ls_wR_factor_ref         0.1490
_refine_ls_wR_factor_gt          0.1202
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8567(2) 0.96942(12) 0.5687(2) 0.0569(6) Uani 1 1 d . . . . .
H1 H 0.9442 0.9859 0.5911 0.068 Uiso 1 1 calc R U . . .
C2 C 0.8088(3) 0.93883(13) 0.4724(2) 0.0667(8) Uani 1 1 d . . . . .
H2 H 0.8642 0.9326 0.4302 0.080 Uiso 1 1 calc R U . . .
C3 C 0.6750(2) 0.91629(13) 0.4355(2) 0.0601(7) Uani 1 1 d . . . . .
H3 H 0.6395 0.8991 0.3659 0.072 Uiso 1 1 calc R U . . .
C4 C 0.5969(2) 0.91938(11) 0.50040(17) 0.0501(6) Uani 1 1 d . . . . .
H4 H 0.5087 0.9039 0.4742 0.060 Uiso 1 1 calc R U . . .
C5 C 0.52835(19) 1.00971(11) 0.83231(17) 0.0432(5) Uani 1 1 d . . . . .
H5 H 0.4439 0.9902 0.8168 0.052 Uiso 1 1 calc R U . . .
C6 C 0.5674(2) 1.05502(11) 0.91299(18) 0.0460(5) Uani 1 1 d . . . . .
H6 H 0.5087 1.0667 0.9501 0.055 Uiso 1 1 calc R U . . .
C7 C 0.6951(2) 1.08460(11) 0.94148(18) 0.0505(6) Uani 1 1 d . . . . .
H7 H 0.7228 1.1138 0.9996 0.061 Uiso 1 1 calc R U . . .
C8 C 0.7774(2) 1.07032(11) 0.88398(18) 0.0466(6) Uani 1 1 d . . . . .
H8 H 0.8615 1.0905 0.9025 0.056 Uiso 1 1 calc R U . . .
C9 C 0.82278(19) 1.01473(10) 0.73243(17) 0.0401(5) Uani 1 1 d . . . . .
C10 C 0.57403(18) 0.94416(10) 0.68289(16) 0.0366(5) Uani 1 1 d . . . . .
C11 C 0.61219(18) 0.99076(10) 0.77010(16) 0.0370(5) Uani 1 1 d . . . . .
C12 C 0.73876(18) 1.02499(10) 0.79555(16) 0.0379(5) Uani 1 1 d . . . . .
C13 C 0.7759(2) 0.97724(11) 0.63763(17) 0.0420(5) Uani 1 1 d . . . . .
C14 C 0.64637(19) 0.94570(10) 0.60773(17) 0.0402(5) Uani 1 1 d . . . . .
C15 C 0.95766(19) 1.04735(11) 0.76344(18) 0.0427(5) Uani 1 1 d . . . . .
C16 C 1.0670(2) 1.02067(13) 0.8420(2) 0.0658(8) Uani 1 1 d . . . . .
H16 H 1.0572 0.9814 0.8760 0.079 Uiso 1 1 calc R U . . .
C17 C 1.1914(2) 1.05163(15) 0.8709(2) 0.0743(8) Uani 1 1 d . . . . .
H17 H 1.2644 1.0331 0.9243 0.089 Uiso 1 1 calc R U . . .
C18 C 1.2072(2) 1.10923(14) 0.8214(2) 0.0630(7) Uani 1 1 d . . . . .
H18 H 1.2909 1.1299 0.8408 0.076 Uiso 1 1 calc R U . . .
C19 C 1.1002(2) 1.13620(12) 0.7436(2) 0.0574(6) Uani 1 1 d . . . . .
H19 H 1.1110 1.1753 0.7095 0.069 Uiso 1 1 calc R U . . .
C20 C 0.9753(2) 1.10574(12) 0.71482(19) 0.0517(6) Uani 1 1 d . . . . .
H20 H 0.9024 1.1249 0.6621 0.062 Uiso 1 1 calc R U . . .
C27 C 0.47201(18) 0.89014(11) 0.67769(16) 0.0390(5) Uani 1 1 d . . . . .
C28 C 0.54219(19) 0.81242(10) 0.74604(17) 0.0420(5) Uani 1 1 d . . . . .
C29 C 0.6926(2) 0.81054(11) 0.80246(18) 0.0460(6) Uani 1 1 d . . . . .
C30 C 0.7821(2) 0.81498(11) 0.7453(2) 0.0536(6) Uani 1 1 d . . . . .
H30 H 0.7501 0.8184 0.6702 0.064 Uiso 1 1 calc R U . . .
C31 C 0.9196(2) 0.81438(13) 0.7995(3) 0.0697(8) Uani 1 1 d . . . . .
H31 H 0.9793 0.8181 0.7605 0.084 Uiso 1 1 calc R U . . .
C32 C 0.9682(3) 0.80838(14) 0.9089(3) 0.0808(10) Uani 1 1 d . . . . .
H32 H 1.0607 0.8078 0.9446 0.097 Uiso 1 1 calc R U . . .
C33 C 0.8809(3) 0.80321(17) 0.9663(3) 0.0908(10) Uani 1 1 d . . . . .
H33 H 0.9138 0.7984 1.0411 0.109 Uiso 1 1 calc R U . . .
C34 C 0.7433(2) 0.80504(15) 0.9133(2) 0.0729(8) Uani 1 1 d . . . . .
H34 H 0.6844 0.8025 0.9532 0.087 Uiso 1 1 calc R U . . .
B1 B 0.3366(2) 0.86819(14) 0.5702(2) 0.0495(7) Uani 1 1 d . . . . .
H1A H 0.3063 0.8969 0.4944 0.059 Uiso 1 1 calc R U . . .
B2 B 0.4817(2) 0.81594(13) 0.6090(2) 0.0453(6) Uani 1 1 d . . . . .
H2A H 0.5495 0.8117 0.5604 0.054 Uiso 1 1 calc R U . . .
B3 B 0.3199(2) 0.78086(15) 0.5697(2) 0.0539(7) Uani 1 1 d . . . . .
H3A H 0.2784 0.7535 0.4932 0.065 Uiso 1 1 calc R U . . .
B4 B 0.2177(2) 0.83116(15) 0.6224(2) 0.0552(8) Uani 1 1 d . . . . .
H4A H 0.1086 0.8361 0.5812 0.066 Uiso 1 1 calc R U . . .
B5 B 0.3167(2) 0.89892(14) 0.6911(2) 0.0462(6) Uani 1 1 d . . . . .
H5A H 0.2726 0.9478 0.6960 0.055 Uiso 1 1 calc R U . . .
B6 B 0.4499(3) 0.74673(14) 0.6795(2) 0.0512(7) Uani 1 1 d . . . . .
H6A H 0.4925 0.6974 0.6749 0.061 Uiso 1 1 calc R U . . .
B7 B 0.2864(3) 0.75724(15) 0.6897(2) 0.0570(8) Uani 1 1 d . . . . .
H7A H 0.2217 0.7148 0.6921 0.068 Uiso 1 1 calc R U . . .
B8 B 0.2895(2) 0.83038(14) 0.7657(2) 0.0520(7) Uani 1 1 d . . . . .
H8A H 0.2280 0.8357 0.8193 0.062 Uiso 1 1 calc R U . . .
B9 B 0.4524(2) 0.86492(13) 0.8000(2) 0.0412(6) Uani 1 1 d . . . . .
H9 H 0.5008 0.8924 0.8754 0.049 Uiso 1 1 calc R U . . .
B10 B 0.4312(3) 0.77725(14) 0.8004(2) 0.0513(7) Uani 1 1 d . . . . .
H10 H 0.4617 0.7479 0.8756 0.062 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.343(3) . ?
C1 C13 1.431(3) . ?
C2 C3 1.404(3) . ?
C3 C4 1.358(3) . ?
C4 C14 1.429(3) . ?
C5 C6 1.353(3) . ?
C5 C11 1.430(3) . ?
C6 C7 1.402(3) . ?
C7 C8 1.347(3) . ?
C8 C12 1.424(3) . ?
C9 C13 1.396(3) . ?
C9 C12 1.404(3) . ?
C9 C15 1.492(3) . ?
C10 C14 1.423(3) . ?
C10 C11 1.429(3) . ?
C10 C27 1.513(3) . ?
C11 C12 1.437(3) . ?
C13 C14 1.435(3) . ?
C15 C16 1.376(3) . ?
C15 C20 1.378(3) . ?
C16 C17 1.384(3) . ?
C17 C18 1.365(4) . ?
C18 C19 1.359(3) . ?
C19 C20 1.385(3) . ?
C27 B1 1.700(3) . ?
C27 B5 1.704(3) . ?
C27 B9 1.751(3) . ?
C27 B2 1.763(3) . ?
C27 C28 1.834(3) . ?
C28 C29 1.510(3) . ?
C28 B2 1.695(3) . ?
C28 B6 1.703(3) . ?
C28 B10 1.703(3) . ?
C28 B9 1.713(3) . ?
C29 C34 1.374(3) . ?
C29 C30 1.379(3) . ?
C30 C31 1.386(3) . ?
C31 C32 1.358(4) . ?
C32 C33 1.362(4) . ?
C33 C34 1.384(3) . ?
B1 B3 1.768(4) . ?
B1 B4 1.769(4) . ?
B1 B5 1.770(4) . ?
B1 B2 1.784(4) . ?
B2 B3 1.755(3) . ?
B2 B6 1.762(4) . ?
B3 B6 1.766(4) . ?
B3 B4 1.769(4) . ?
B3 B7 1.778(4) . ?
B4 B7 1.760(4) . ?
B4 B5 1.773(4) . ?
B4 B8 1.776(4) . ?
B5 B8 1.766(4) . ?
B5 B9 1.790(3) . ?
B6 B10 1.764(4) . ?
B6 B7 1.776(4) . ?
B7 B10 1.770(4) . ?
B7 B8 1.772(4) . ?
B8 B9 1.763(3) . ?
B8 B10 1.768(4) . ?
B9 B10 1.781(4) . ?

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 C13 121.4(2) . . ?
C1 C2 C3 119.9(2) . . ?
C4 C3 C2 120.7(2) . . ?
C3 C4 C14 121.9(2) . . ?
C6 C5 C11 122.40(19) . . ?
C5 C6 C7 121.0(2) . . ?
C8 C7 C6 119.5(2) . . ?
C7 C8 C12 121.6(2) . . ?
C13 C9 C12 119.48(18) . . ?
C13 C9 C15 120.61(19) . . ?
C12 C9 C15 119.80(19) . . ?
C14 C10 C11 117.45(18) . . ?
C14 C10 C27 120.86(18) . . ?
C11 C10 C27 121.32(18) . . ?
C10 C11 C5 124.28(18) . . ?
C10 C11 C12 119.91(18) . . ?
C5 C11 C12 115.70(19) . . ?
C9 C12 C8 120.15(18) . . ?
C9 C12 C11 120.21(19) . . ?
C8 C12 C11 119.62(19) . . ?
C9 C13 C1 120.43(19) . . ?
C9 C13 C14 120.74(19) . . ?
C1 C13 C14 118.8(2) . . ?
C10 C14 C4 124.25(19) . . ?
C10 C14 C13 119.49(19) . . ?
C4 C14 C13 116.22(19) . . ?
C16 C15 C20 118.2(2) . . ?
C16 C15 C9 121.2(2) . . ?
C20 C15 C9 120.56(19) . . ?
C15 C16 C17 120.8(2) . . ?
C18 C17 C16 120.2(2) . . ?
C19 C18 C17 119.7(2) . . ?
C18 C19 C20 120.3(2) . . ?
C15 C20 C19 120.7(2) . . ?
C10 C27 B1 127.87(18) . . ?
C10 C27 B5 127.39(18) . . ?
B1 C27 B5 62.68(13) . . ?
C10 C27 B9 117.33(16) . . ?
B1 C27 B9 111.30(16) . . ?
B5 C27 B9 62.39(13) . . ?
C10 C27 B2 118.44(16) . . ?
B1 C27 B2 61.98(14) . . ?
B5 C27 B2 110.82(16) . . ?
B9 C27 B2 105.13(17) . . ?
C10 C27 C28 115.23(14) . . ?
B1 C27 C28 105.98(16) . . ?
B5 C27 C28 106.55(15) . . ?
B9 C27 C28 57.04(12) . . ?
B2 C27 C28 56.15(12) . . ?
C29 C28 B2 119.33(18) . . ?
C29 C28 B6 124.10(18) . . ?
B2 C28 B6 62.48(15) . . ?
C29 C28 B10 122.30(19) . . ?
B2 C28 B10 112.66(17) . . ?
B6 C28 B10 62.38(15) . . ?
C29 C28 B9 116.25(17) . . ?
B2 C28 B9 109.93(17) . . ?
B6 C28 B9 113.10(16) . . ?
B10 C28 B9 62.84(14) . . ?
C29 C28 C27 116.72(16) . . ?
B2 C28 C27 59.81(13) . . ?
B6 C28 C27 110.11(16) . . ?
B10 C28 C27 109.71(16) . . ?
B9 C28 C27 59.02(12) . . ?
C34 C29 C30 118.4(2) . . ?
C34 C29 C28 120.1(2) . . ?
C30 C29 C28 121.5(2) . . ?
C29 C30 C31 120.2(3) . . ?
C32 C31 C30 120.7(3) . . ?
C31 C32 C33 119.7(3) . . ?
C32 C33 C34 120.1(3) . . ?
C29 C34 C33 120.8(3) . . ?
C27 B1 B3 108.49(19) . . ?
C27 B1 B4 107.24(18) . . ?
B3 B1 B4 60.01(16) . . ?
C27 B1 B5 58.77(13) . . ?
B3 B1 B5 108.1(2) . . ?
B4 B1 B5 60.11(15) . . ?
C27 B1 B2 60.75(13) . . ?
B3 B1 B2 59.22(15) . . ?
B4 B1 B2 106.6(2) . . ?
B5 B1 B2 106.84(18) . . ?
C28 B2 B3 106.68(19) . . ?
C28 B2 B6 58.98(14) . . ?
B3 B2 B6 60.30(15) . . ?
C28 B2 C27 64.04(13) . . ?
B3 B2 C27 106.27(17) . . ?
B6 B2 C27 110.71(18) . . ?
C28 B2 B1 108.50(18) . . ?
B3 B2 B1 59.94(15) . . ?
B6 B2 B1 109.07(18) . . ?
C27 B2 B1 57.27(13) . . ?
B2 B3 B6 60.03(14) . . ?
B2 B3 B1 60.84(14) . . ?
B6 B3 B1 109.58(18) . . ?
B2 B3 B4 107.85(19) . . ?
B6 B3 B4 108.3(2) . . ?
B1 B3 B4 60.02(15) . . ?
B2 B3 B7 107.41(19) . . ?
B6 B3 B7 60.13(16) . . ?
B1 B3 B7 108.13(19) . . ?
B4 B3 B7 59.51(16) . . ?
B7 B4 B3 60.49(16) . . ?
B7 B4 B1 108.87(19) . . ?
B3 B4 B1 59.97(15) . . ?
B7 B4 B5 108.76(19) . . ?
B3 B4 B5 107.98(17) . . ?
B1 B4 B5 59.97(14) . . ?
B7 B4 B8 60.13(16) . . ?
B3 B4 B8 107.6(2) . . ?
B1 B4 B8 107.40(17) . . ?
B5 B4 B8 59.69(15) . . ?
C27 B5 B8 107.86(18) . . ?
C27 B5 B1 58.56(13) . . ?
B8 B5 B1 107.8(2) . . ?
C27 B5 B4 106.91(18) . . ?
B8 B5 B4 60.25(16) . . ?
B1 B5 B4 59.91(15) . . ?
C27 B5 B9 60.08(13) . . ?
B8 B5 B9 59.44(14) . . ?
B1 B5 B9 106.31(17) . . ?
B4 B5 B9 106.9(2) . . ?
C28 B6 B2 58.54(13) . . ?
C28 B6 B10 58.82(14) . . ?
B2 B6 B10 106.65(19) . . ?
C28 B6 B3 105.83(19) . . ?
B2 B6 B3 59.67(15) . . ?
B10 B6 B3 108.03(19) . . ?
C28 B6 B7 105.80(18) . . ?
B2 B6 B7 107.2(2) . . ?
B10 B6 B7 60.03(15) . . ?
B3 B6 B7 60.25(16) . . ?
B4 B7 B10 108.58(19) . . ?
B4 B7 B8 60.38(16) . . ?
B10 B7 B8 59.87(15) . . ?
B4 B7 B6 108.2(2) . . ?
B10 B7 B6 59.64(15) . . ?
B8 B7 B6 107.39(18) . . ?
B4 B7 B3 59.99(17) . . ?
B10 B7 B3 107.22(18) . . ?
B8 B7 B3 107.4(2) . . ?
B6 B7 B3 59.61(15) . . ?
B9 B8 B5 60.94(14) . . ?
B9 B8 B10 60.58(14) . . ?
B5 B8 B10 109.99(18) . . ?
B9 B8 B7 108.08(18) . . ?
B5 B8 B7 108.54(19) . . ?
B10 B8 B7 60.03(16) . . ?
B9 B8 B4 107.96(19) . . ?
B5 B8 B4 60.06(15) . . ?
B10 B8 B4 108.0(2) . . ?
B7 B8 B4 59.49(16) . . ?
C28 B9 C27 63.95(13) . . ?
C28 B9 B8 105.62(18) . . ?
C27 B9 B8 105.95(17) . . ?
C28 B9 B10 58.29(14) . . ?
C27 B9 B10 110.03(17) . . ?
B8 B9 B10 59.84(15) . . ?
C28 B9 B5 108.16(17) . . ?
C27 B9 B5 57.53(12) . . ?
B8 B9 B5 59.62(15) . . ?
B10 B9 B5 108.32(18) . . ?
C28 B10 B6 58.80(14) . . ?
C28 B10 B8 105.87(19) . . ?
B6 B10 B8 108.1(2) . . ?
C28 B10 B7 106.02(19) . . ?
B6 B10 B7 60.33(15) . . ?
B8 B10 B7 60.10(16) . . ?
C28 B10 B9 58.86(13) . . ?
B6 B10 B9 107.04(19) . . ?
B8 B10 B9 59.58(15) . . ?
B7 B10 B9 107.4(2) . . ?

_refine_diff_density_max         0.186
_refine_diff_density_min         -0.188
_refine_diff_density_rms         0.041

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_oAC
_audit_block_doi                 10.5517/ccdc.csd.cc27tg3n
_database_code_depnum_ccdc_archive 'CCDC 2080041'
loop_
_audit_author_name
_audit_author_address
'Kang Mun Lee'
;Kangwon National University
South Korea
;
_audit_update_record             
;
2021-04-26 deposited with the CCDC.	2021-06-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H32 B10'
_chemical_formula_weight         548.69

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           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                   26.9408(13)
_cell_length_b                   10.2620(5)
_cell_length_c                   25.1467(13)
_cell_angle_alpha                90
_cell_angle_beta                 119.4985(15)
_cell_angle_gamma                90
_cell_volume                     6051.0(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    61641
_cell_measurement_theta_min      2.521
_cell_measurement_theta_max      27.501

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_F_000             2288
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.088
_exptl_crystal_size_mid          0.064
_exptl_crystal_size_min          0.039
_exptl_absorpt_coefficient_mu    0.063
_shelx_estimated_absorpt_T_min   0.994
_shelx_estimated_absorpt_T_max   0.998
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.995
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Photon II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            61641
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_av_R_equivalents  0.0835
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.521
_diffrn_reflns_theta_max         27.501
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             6926
_reflns_number_gt                5428
_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 APEXIII'
_computing_cell_refinement       'Bruker APEXIII'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    SHELXS
_computing_structure_refinement  SHELXL
_computing_molecular_graphics    ORTEP
_computing_publication_material  CIFTAB

_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)+(0.0752P)²+7.9589P] 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         6926
_refine_ls_number_parameters     397
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0987
_refine_ls_R_factor_gt           0.0727
_refine_ls_wR_factor_ref         0.1697
_refine_ls_wR_factor_gt          0.1567
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.29829(9) 0.3339(2) 0.68388(10) 0.0290(5) Uani 1 1 d . . . . .
H28 H 0.2663 0.3781 0.6816 0.035 Uiso 1 1 calc R U . . .
C2 C 0.30687(10) 0.2074(2) 0.70086(10) 0.0312(5) Uani 1 1 d . . . . .
H29 H 0.2816 0.1639 0.7112 0.037 Uiso 1 1 calc R U . . .
C3 C 0.35370(9) 0.14034(19) 0.70313(9) 0.0265(4) Uani 1 1 d . . . . .
H30 H 0.3605 0.0521 0.7162 0.032 Uiso 1 1 calc R U . . .
C4 C 0.38913(8) 0.20048(18) 0.68691(9) 0.0223(4) Uani 1 1 d . . . . .
H31 H 0.4192 0.1516 0.6872 0.027 Uiso 1 1 calc R U . . .
C5 C 0.46850(9) 0.6243(2) 0.66888(10) 0.0271(4) Uani 1 1 d . . . . .
H21 H 0.5030 0.5841 0.6759 0.033 Uiso 1 1 calc R U . . .
C6 C 0.46512(10) 0.7563(2) 0.66765(11) 0.0341(5) Uani 1 1 d . . . . .
H22 H 0.4973 0.8067 0.6744 0.041 Uiso 1 1 calc R U . . .
C7 C 0.41435(10) 0.8194(2) 0.65652(12) 0.0378(6) Uani 1 1 d . . . . .
H23 H 0.4114 0.9116 0.6526 0.045 Uiso 1 1 calc R U . . .
C8 C 0.36988(10) 0.7485(2) 0.65151(11) 0.0324(5) Uani 1 1 d . . . . .
H24 H 0.3362 0.7920 0.6448 0.039 Uiso 1 1 calc R U . . .
C9 C 0.32807(8) 0.53725(18) 0.65546(9) 0.0241(4) Uani 1 1 d . . . . .
C10 C 0.42102(8) 0.40502(18) 0.65541(8) 0.0191(4) Uani 1 1 d . . . . .
C11 C 0.42146(8) 0.54371(18) 0.65992(9) 0.0221(4) Uani 1 1 d . . . . .
C12 C 0.37253(9) 0.60927(19) 0.65606(9) 0.0245(4) Uani 1 1 d . . . . .
C13 C 0.33606(8) 0.40326(19) 0.66921(9) 0.0229(4) Uani 1 1 d . . . . .
C14 C 0.38281(8) 0.33530(18) 0.66929(8) 0.0199(4) Uani 1 1 d . . . . .
C15 C 0.27078(9) 0.59560(19) 0.63694(10) 0.0270(5) Uani 1 1 d . . . . .
C16 C 0.25831(9) 0.68062(19) 0.67268(10) 0.0281(5) Uani 1 1 d . . . . .
C17 C 0.20199(10) 0.7267(2) 0.64736(12) 0.0363(6) Uani 1 1 d . . . . .
H37 H 0.1925 0.7838 0.6707 0.044 Uiso 1 1 calc R U . . .
C18 C 0.16038(10) 0.6913(2) 0.58967(13) 0.0401(6) Uani 1 1 d . . . . .
H36 H 0.1228 0.7248 0.5737 0.048 Uiso 1 1 calc R U . . .
C19 C 0.17264(10) 0.6075(2) 0.55473(13) 0.0400(6) Uani 1 1 d . . . . .
H35 H 0.1438 0.5827 0.5150 0.048 Uiso 1 1 calc R U . . .
C20 C 0.22771(9) 0.5602(2) 0.57871(11) 0.0329(5) Uani 1 1 d . . . . .
H34 H 0.2364 0.5023 0.5550 0.039 Uiso 1 1 calc R U . . .
C21 C 0.30179(10) 0.7243(2) 0.73470(11) 0.0304(5) Uani 1 1 d . . . . .
C22 C 0.34234(12) 0.6394(2) 0.77780(11) 0.0423(6) Uani 1 1 d . . . . .
H44 H 0.3419 0.5499 0.7679 0.051 Uiso 1 1 calc R U . . .
C23 C 0.38318(14) 0.6846(3) 0.83472(13) 0.0546(7) Uani 1 1 d . . . . .
H43 H 0.4108 0.6262 0.8632 0.066 Uiso 1 1 calc R U . . .
C24 C 0.38393(14) 0.8143(3) 0.85028(13) 0.0554(7) Uani 1 1 d . . . . .
H42 H 0.4122 0.8453 0.8891 0.066 Uiso 1 1 calc R U . . .
C25 C 0.34312(12) 0.8983(2) 0.80868(13) 0.0458(7) Uani 1 1 d . . . . .
H41 H 0.3428 0.9869 0.8194 0.055 Uiso 1 1 calc R U . . .
C26 C 0.30284(11) 0.8540(2) 0.75170(12) 0.0375(6) Uani 1 1 d . . . . .
H40 H 0.2753 0.9131 0.7235 0.045 Uiso 1 1 calc R U . . .
C27 C 0.45359(8) 0.33668(18) 0.62876(8) 0.0193(4) Uani 1 1 d . . . . .
C28 C 0.41599(8) 0.33008(18) 0.54565(9) 0.0207(4) Uani 1 1 d . . . . .
C29 C 0.35737(8) 0.3884(2) 0.51196(9) 0.0240(4) Uani 1 1 d . . . . .
C30 C 0.34843(9) 0.5221(2) 0.50812(11) 0.0323(5) Uani 1 1 d . . . . .
H14 H 0.3800 0.5798 0.5274 0.039 Uiso 1 1 calc R U . . .
C31 C 0.29339(10) 0.5720(2) 0.47622(12) 0.0426(6) Uani 1 1 d . . . . .
H15 H 0.2875 0.6635 0.4743 0.051 Uiso 1 1 calc R U . . .
C32 C 0.24725(10) 0.4892(3) 0.44734(11) 0.0424(6) Uani 1 1 d . . . . .
H16 H 0.2097 0.5238 0.4254 0.051 Uiso 1 1 calc R U . . .
C33 C 0.25567(9) 0.3570(3) 0.45035(11) 0.0382(5) Uani 1 1 d . . . . .
H17 H 0.2240 0.2999 0.4303 0.046 Uiso 1 1 calc R U . . .
C34 C 0.31037(9) 0.3066(2) 0.48258(10) 0.0323(5) Uani 1 1 d . . . . .
H18 H 0.3158 0.2149 0.4846 0.039 Uiso 1 1 calc R U . . .
B1 B 0.52469(9) 0.3460(2) 0.65181(11) 0.0239(5) Uani 1 1 d . . . . .
H5 H 0.5555 0.3996 0.6942 0.029 Uiso 1 1 calc R U . . .
B2 B 0.49288(9) 0.1963(2) 0.65415(11) 0.0233(5) Uani 1 1 d . . . . .
H4 H 0.5025 0.1487 0.6983 0.028 Uiso 1 1 calc R U . . .
B3 B 0.54302(10) 0.1992(2) 0.62806(12) 0.0282(5) Uani 1 1 d . . . . .
H9 H 0.5864 0.1545 0.6552 0.034 Uiso 1 1 calc R U . . .
B4 B 0.53198(10) 0.3441(2) 0.58518(11) 0.0260(5) Uani 1 1 d . . . . .
H8 H 0.5679 0.3968 0.5842 0.031 Uiso 1 1 calc R U . . .
B5 B 0.47403(9) 0.4282(2) 0.58361(10) 0.0215(4) Uani 1 1 d . . . . .
H6 H 0.4700 0.5369 0.5810 0.026 Uiso 1 1 calc R U . . .
B6 B 0.42346(10) 0.1926(2) 0.58809(10) 0.0219(4) Uani 1 1 d . . . . .
H3 H 0.3861 0.1459 0.5885 0.026 Uiso 1 1 calc R U . . .
B7 B 0.47994(10) 0.1023(2) 0.58942(12) 0.0270(5) Uani 1 1 d . . . . .
H10 H 0.4809 -0.0068 0.5912 0.032 Uiso 1 1 calc R U . . .
B8 B 0.50562(11) 0.1919(2) 0.54709(12) 0.0293(5) Uani 1 1 d . . . . .
H12 H 0.5242 0.1423 0.5212 0.035 Uiso 1 1 calc R U . . .
B9 B 0.46357(10) 0.3356(2) 0.51944(11) 0.0261(5) Uani 1 1 d . . . . .
H7 H 0.4543 0.3819 0.4752 0.031 Uiso 1 1 calc R U . . .
B10 B 0.43161(10) 0.1875(2) 0.52230(11) 0.0265(5) Uani 1 1 d . . . . .
H11 H 0.4007 0.1349 0.4797 0.032 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.351(3) . ?
C1 C13 1.431(3) . ?
C1 H28 0.9500 . ?
C2 C3 1.413(3) . ?
C2 H29 0.9500 . ?
C3 C4 1.357(3) . ?
C3 H30 0.9500 . ?
C4 C14 1.437(3) . ?
C4 H31 0.9500 . ?
C5 C6 1.357(3) . ?
C5 C11 1.435(3) . ?
C5 H21 0.9500 . ?
C6 C7 1.411(3) . ?
C6 H22 0.9500 . ?
C7 C8 1.354(3) . ?
C7 H23 0.9500 . ?
C8 C12 1.432(3) . ?
C8 H24 0.9500 . ?
C9 C12 1.401(3) . ?
C9 C13 1.408(3) . ?
C9 C15 1.500(3) . ?
C10 C11 1.427(3) . ?
C10 C14 1.431(3) . ?
C10 C27 1.513(2) . ?
C11 C12 1.440(3) . ?
C13 C14 1.439(3) . ?
C15 C20 1.396(3) . ?
C15 C16 1.407(3) . ?
C16 C17 1.407(3) . ?
C16 C21 1.486(3) . ?
C17 C18 1.375(4) . ?
C17 H37 0.9500 . ?
C18 C19 1.381(4) . ?
C18 H36 0.9500 . ?
C19 C20 1.385(3) . ?
C19 H35 0.9500 . ?
C20 H34 0.9500 . ?
C21 C26 1.394(3) . ?
C21 C22 1.401(3) . ?
C22 C23 1.387(4) . ?
C22 H44 0.9500 . ?
C23 C24 1.384(4) . ?
C23 H43 0.9500 . ?
C24 C25 1.383(4) . ?
C24 H42 0.9500 . ?
C25 C26 1.381(4) . ?
C25 H41 0.9500 . ?
C26 H40 0.9500 . ?
C27 B1 1.709(3) . ?
C27 B2 1.714(3) . ?
C27 B6 1.753(3) . ?
C27 B5 1.758(3) . ?
C27 C28 1.820(3) . ?
C28 C29 1.501(3) . ?
C28 B5 1.703(3) . ?
C28 B10 1.704(3) . ?
C28 B9 1.707(3) . ?
C28 B6 1.720(3) . ?
C29 C30 1.388(3) . ?
C29 C34 1.390(3) . ?
C30 C31 1.390(3) . ?
C30 H14 0.9500 . ?
C31 C32 1.380(3) . ?
C31 H15 0.9500 . ?
C32 C33 1.372(4) . ?
C32 H16 0.9500 . ?
C33 C34 1.385(3) . ?
C33 H17 0.9500 . ?
C34 H18 0.9500 . ?
B1 B2 1.774(3) . ?
B1 B3 1.778(3) . ?
B1 B4 1.780(3) . ?
B1 B5 1.792(3) . ?
B1 H5 1.1200 . ?
B2 B3 1.769(3) . ?
B2 B7 1.773(3) . ?
B2 B6 1.789(3) . ?
B2 H4 1.1200 . ?
B3 B8 1.774(4) . ?
B3 B4 1.774(3) . ?
B3 B7 1.787(3) . ?
B3 H9 1.1200 . ?
B4 B5 1.767(3) . ?
B4 B9 1.771(3) . ?
B4 B8 1.787(3) . ?
B4 H8 1.1200 . ?
B5 B9 1.772(3) . ?
B5 H6 1.1200 . ?
B6 B7 1.768(3) . ?
B6 B10 1.774(3) . ?
B6 H3 1.1200 . ?
B7 B10 1.774(3) . ?
B7 B8 1.784(3) . ?
B7 H10 1.1200 . ?
B8 B10 1.773(3) . ?
B8 B9 1.779(3) . ?
B8 H12 1.1200 . ?
B9 B10 1.765(3) . ?
B9 H7 1.1200 . ?
B10 H11 1.1200 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C13 121.79(19) . . ?
C2 C1 H28 119.1 . . ?
C13 C1 H28 119.1 . . ?
C1 C2 C3 119.42(19) . . ?
C1 C2 H29 120.3 . . ?
C3 C2 H29 120.3 . . ?
C4 C3 C2 120.83(18) . . ?
C4 C3 H30 119.6 . . ?
C2 C3 H30 119.6 . . ?
C3 C4 C14 122.43(18) . . ?
C3 C4 H31 118.8 . . ?
C14 C4 H31 118.8 . . ?
C6 C5 C11 121.8(2) . . ?
C6 C5 H21 119.1 . . ?
C11 C5 H21 119.1 . . ?
C5 C6 C7 120.7(2) . . ?
C5 C6 H22 119.7 . . ?
C7 C6 H22 119.7 . . ?
C8 C7 C6 119.9(2) . . ?
C8 C7 H23 120.1 . . ?
C6 C7 H23 120.1 . . ?
C7 C8 C12 121.5(2) . . ?
C7 C8 H24 119.3 . . ?
C12 C8 H24 119.3 . . ?
C12 C9 C13 119.07(18) . . ?
C12 C9 C15 122.43(17) . . ?
C13 C9 C15 118.39(17) . . ?
C11 C10 C14 117.26(16) . . ?
C11 C10 C27 120.88(16) . . ?
C14 C10 C27 121.33(16) . . ?
C10 C11 C5 124.01(18) . . ?
C10 C11 C12 119.27(17) . . ?
C5 C11 C12 116.71(17) . . ?
C9 C12 C8 121.10(18) . . ?
C9 C12 C11 120.23(17) . . ?
C8 C12 C11 118.65(18) . . ?
C9 C13 C1 120.44(18) . . ?
C9 C13 C14 120.10(17) . . ?
C1 C13 C14 119.46(17) . . ?
C10 C14 C4 124.49(17) . . ?
C10 C14 C13 119.45(17) . . ?
C4 C14 C13 115.98(17) . . ?
C20 C15 C16 119.66(19) . . ?
C20 C15 C9 114.74(18) . . ?
C16 C15 C9 125.6(2) . . ?
C17 C16 C15 117.6(2) . . ?
C17 C16 C21 119.39(19) . . ?
C15 C16 C21 123.03(19) . . ?
C18 C17 C16 121.7(2) . . ?
C18 C17 H37 119.1 . . ?
C16 C17 H37 119.1 . . ?
C17 C18 C19 120.6(2) . . ?
C17 C18 H36 119.7 . . ?
C19 C18 H36 119.7 . . ?
C18 C19 C20 118.8(2) . . ?
C18 C19 H35 120.6 . . ?
C20 C19 H35 120.6 . . ?
C19 C20 C15 121.6(2) . . ?
C19 C20 H34 119.2 . . ?
C15 C20 H34 119.2 . . ?
C26 C21 C22 117.8(2) . . ?
C26 C21 C16 119.8(2) . . ?
C22 C21 C16 122.40(19) . . ?
C23 C22 C21 120.7(2) . . ?
C23 C22 H44 119.7 . . ?
C21 C22 H44 119.7 . . ?
C24 C23 C22 120.5(3) . . ?
C24 C23 H43 119.8 . . ?
C22 C23 H43 119.8 . . ?
C25 C24 C23 119.3(3) . . ?
C25 C24 H42 120.3 . . ?
C23 C24 H42 120.3 . . ?
C26 C25 C24 120.4(2) . . ?
C26 C25 H41 119.8 . . ?
C24 C25 H41 119.8 . . ?
C25 C26 C21 121.3(2) . . ?
C25 C26 H40 119.3 . . ?
C21 C26 H40 119.3 . . ?
C10 C27 B1 128.41(16) . . ?
C10 C27 B2 127.66(16) . . ?
B1 C27 B2 62.44(12) . . ?
C10 C27 B6 116.50(15) . . ?
B1 C27 B6 111.41(15) . . ?
B2 C27 B6 62.11(12) . . ?
C10 C27 B5 118.22(15) . . ?
B1 C27 B5 62.21(12) . . ?
B2 C27 B5 110.93(14) . . ?
B6 C27 B5 106.03(14) . . ?
C10 C27 C28 114.17(14) . . ?
B1 C27 C28 106.78(14) . . ?
B2 C27 C28 106.80(14) . . ?
B6 C27 C28 57.50(11) . . ?
B5 C27 C28 56.81(11) . . ?
C29 C28 B5 120.07(16) . . ?
C29 C28 B10 121.17(16) . . ?
B5 C28 B10 112.72(15) . . ?
C29 C28 B9 123.39(16) . . ?
B5 C28 B9 62.61(13) . . ?
B10 C28 B9 62.32(13) . . ?
C29 C28 B6 116.53(15) . . ?
B5 C28 B6 110.04(15) . . ?
B10 C28 B6 62.39(12) . . ?
B9 C28 B6 112.71(15) . . ?
C29 C28 C27 117.99(15) . . ?
B5 C28 C27 59.75(11) . . ?
B10 C28 C27 109.59(14) . . ?
B9 C28 C27 110.06(14) . . ?
B6 C28 C27 59.29(11) . . ?
C30 C29 C34 118.58(19) . . ?
C30 C29 C28 122.13(18) . . ?
C34 C29 C28 119.27(18) . . ?
C29 C30 C31 120.2(2) . . ?
C29 C30 H14 119.9 . . ?
C31 C30 H14 119.9 . . ?
C32 C31 C30 120.4(2) . . ?
C32 C31 H15 119.8 . . ?
C30 C31 H15 119.8 . . ?
C33 C32 C31 119.9(2) . . ?
C33 C32 H16 120.1 . . ?
C31 C32 H16 120.1 . . ?
C32 C33 C34 120.0(2) . . ?
C32 C33 H17 120.0 . . ?
C34 C33 H17 120.0 . . ?
C33 C34 C29 120.9(2) . . ?
C33 C34 H18 119.5 . . ?
C29 C34 H18 119.5 . . ?
C27 B1 B2 58.90(11) . . ?
C27 B1 B3 106.78(16) . . ?
B2 B1 B3 59.74(13) . . ?
C27 B1 B4 107.74(16) . . ?
B2 B1 B4 107.50(16) . . ?
B3 B1 B4 59.81(13) . . ?
C27 B1 B5 60.24(12) . . ?
B2 B1 B5 106.65(15) . . ?
B3 B1 B5 106.49(16) . . ?
B4 B1 B5 59.29(13) . . ?
C27 B1 H5 122.1 . . ?
B2 B1 H5 122.5 . . ?
B3 B1 H5 122.5 . . ?
B4 B1 H5 121.8 . . ?
B5 B1 H5 122.5 . . ?
C27 B2 B3 106.99(16) . . ?
C27 B2 B7 108.01(16) . . ?
B3 B2 B7 60.61(13) . . ?
C27 B2 B1 58.65(12) . . ?
B3 B2 B1 60.24(13) . . ?
B7 B2 B1 108.70(16) . . ?
C27 B2 B6 60.03(11) . . ?
B3 B2 B6 107.22(17) . . ?
B7 B2 B6 59.52(13) . . ?
B1 B2 B6 106.80(15) . . ?
C27 B2 H4 122.4 . . ?
B3 B2 H4 121.9 . . ?
B7 B2 H4 121.1 . . ?
B1 B2 H4 122.1 . . ?
B6 B2 H4 122.5 . . ?
B2 B3 B8 108.62(17) . . ?
B2 B3 B4 108.01(16) . . ?
B8 B3 B4 60.47(14) . . ?
B2 B3 B1 60.02(13) . . ?
B8 B3 B1 109.06(17) . . ?
B4 B3 B1 60.16(13) . . ?
B2 B3 B7 59.81(13) . . ?
B8 B3 B7 60.13(14) . . ?
B4 B3 B7 107.82(17) . . ?
B1 B3 B7 107.88(15) . . ?
B2 B3 H9 121.7 . . ?
B8 B3 H9 120.9 . . ?
B4 B3 H9 121.7 . . ?
B1 B3 H9 121.4 . . ?
B7 B3 H9 122.0 . . ?
B5 B4 B9 60.10(13) . . ?
B5 B4 B3 107.75(15) . . ?
B9 B4 B3 108.16(16) . . ?
B5 B4 B1 60.67(12) . . ?
B9 B4 B1 109.43(16) . . ?
B3 B4 B1 60.03(13) . . ?
B5 B4 B8 107.54(16) . . ?
B9 B4 B8 60.00(14) . . ?
B3 B4 B8 59.76(14) . . ?
B1 B4 B8 108.38(16) . . ?
B5 B4 H8 121.9 . . ?
B9 B4 H8 121.2 . . ?
B3 B4 H8 122.0 . . ?
B1 B4 H8 120.8 . . ?
B8 B4 H8 122.0 . . ?
C28 B5 C27 63.44(11) . . ?
C28 B5 B4 106.33(15) . . ?
C27 B5 B4 106.20(15) . . ?
C28 B5 B9 58.80(12) . . ?
C27 B5 B9 109.98(15) . . ?
B4 B5 B9 60.07(13) . . ?
C28 B5 B1 108.34(15) . . ?
C27 B5 B1 57.55(11) . . ?
B4 B5 B1 60.04(13) . . ?
B9 B5 B1 108.90(16) . . ?
C28 B5 H6 121.4 . . ?
C27 B5 H6 121.2 . . ?
B4 B5 H6 123.1 . . ?
B9 B5 H6 120.9 . . ?
B1 B5 H6 122.1 . . ?
C28 B6 C27 63.21(11) . . ?
C28 B6 B7 106.16(15) . . ?
C27 B6 B7 106.50(15) . . ?
C28 B6 B10 58.38(12) . . ?
C27 B6 B10 109.54(15) . . ?
B7 B6 B10 60.10(13) . . ?
C28 B6 B2 107.94(15) . . ?
C27 B6 B2 57.86(11) . . ?
B7 B6 B2 59.80(13) . . ?
B10 B6 B2 108.29(16) . . ?
C28 B6 H3 121.7 . . ?
C27 B6 H3 121.1 . . ?
B7 B6 H3 123.0 . . ?
B10 B6 H3 121.3 . . ?
B2 B6 H3 122.3 . . ?
B6 B7 B2 60.68(12) . . ?
B6 B7 B10 60.11(13) . . ?
B2 B7 B10 109.00(16) . . ?
B6 B7 B8 107.55(16) . . ?
B2 B7 B8 107.97(16) . . ?
B10 B7 B8 59.77(14) . . ?
B6 B7 B3 107.32(16) . . ?
B2 B7 B3 59.58(13) . . ?
B10 B7 B3 107.39(16) . . ?
B8 B7 B3 59.55(14) . . ?
B6 B7 H10 121.8 . . ?
B2 B7 H10 121.1 . . ?
B10 B7 H10 121.5 . . ?
B8 B7 H10 122.1 . . ?
B3 B7 H10 122.5 . . ?
B10 B8 B3 108.03(16) . . ?
B10 B8 B9 59.60(13) . . ?
B3 B8 B9 107.83(16) . . ?
B10 B8 B7 59.81(13) . . ?
B3 B8 B7 60.31(14) . . ?
B9 B8 B7 107.51(16) . . ?
B10 B8 B4 106.97(16) . . ?
B3 B8 B4 59.77(14) . . ?
B9 B8 B4 59.57(13) . . ?
B7 B8 B4 107.41(17) . . ?
B10 B8 H12 122.1 . . ?
B3 B8 H12 121.5 . . ?
B9 B8 H12 122.1 . . ?
B7 B8 H12 121.9 . . ?
B4 B8 H12 122.4 . . ?
C28 B9 B10 58.77(12) . . ?
C28 B9 B4 105.98(16) . . ?
B10 B9 B4 108.00(17) . . ?
C28 B9 B5 58.59(12) . . ?
B10 B9 B5 106.66(16) . . ?
B4 B9 B5 59.83(13) . . ?
C28 B9 B8 106.06(16) . . ?
B10 B9 B8 60.03(13) . . ?
B4 B9 B8 60.43(14) . . ?
B5 B9 B8 107.67(17) . . ?
C28 B9 H7 123.8 . . ?
B10 B9 H7 122.1 . . ?
B4 B9 H7 121.8 . . ?
B5 B9 H7 122.4 . . ?
B8 B9 H7 121.9 . . ?
C28 B10 B9 58.91(12) . . ?
C28 B10 B8 106.43(16) . . ?
B9 B10 B8 60.37(13) . . ?
C28 B10 B6 59.23(12) . . ?
B9 B10 B6 107.44(16) . . ?
B8 B10 B6 107.81(17) . . ?
C28 B10 B7 106.59(16) . . ?
B9 B10 B7 108.60(17) . . ?
B8 B10 B7 60.41(14) . . ?
B6 B10 B7 59.79(13) . . ?
C28 B10 H11 123.3 . . ?
B9 B10 H11 121.6 . . ?
B8 B10 H11 121.8 . . ?
B6 B10 H11 122.0 . . ?
B7 B10 H11 121.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C13 C1 C2 C3 -1.3(3) . . . . ?
C1 C2 C3 C4 -1.8(3) . . . . ?
C2 C3 C4 C14 2.7(3) . . . . ?
C11 C5 C6 C7 -0.9(4) . . . . ?
C5 C6 C7 C8 5.0(4) . . . . ?
C6 C7 C8 C12 -1.2(4) . . . . ?
C14 C10 C11 C5 157.24(18) . . . . ?
C27 C10 C11 C5 -30.9(3) . . . . ?
C14 C10 C11 C12 -22.1(3) . . . . ?
C27 C10 C11 C12 149.77(18) . . . . ?
C6 C5 C11 C10 174.2(2) . . . . ?
C6 C5 C11 C12 -6.4(3) . . . . ?
C13 C9 C12 C8 -170.5(2) . . . . ?
C15 C9 C12 C8 13.3(3) . . . . ?
C13 C9 C12 C11 10.9(3) . . . . ?
C15 C9 C12 C11 -165.28(19) . . . . ?
C7 C8 C12 C9 175.1(2) . . . . ?
C7 C8 C12 C11 -6.3(3) . . . . ?
C10 C11 C12 C9 7.8(3) . . . . ?
C5 C11 C12 C9 -171.57(19) . . . . ?
C10 C11 C12 C8 -170.83(19) . . . . ?
C5 C11 C12 C8 9.8(3) . . . . ?
C12 C9 C13 C1 164.46(19) . . . . ?
C15 C9 C13 C1 -19.2(3) . . . . ?
C12 C9 C13 C14 -14.8(3) . . . . ?
C15 C9 C13 C14 161.49(18) . . . . ?
C2 C1 C13 C9 -175.9(2) . . . . ?
C2 C1 C13 C14 3.4(3) . . . . ?
C11 C10 C14 C4 -158.35(18) . . . . ?
C27 C10 C14 C4 29.8(3) . . . . ?
C11 C10 C14 C13 18.2(3) . . . . ?
C27 C10 C14 C13 -153.64(17) . . . . ?
C3 C4 C14 C10 176.04(19) . . . . ?
C3 C4 C14 C13 -0.6(3) . . . . ?
C9 C13 C14 C10 0.1(3) . . . . ?
C1 C13 C14 C10 -179.18(18) . . . . ?
C9 C13 C14 C4 176.93(18) . . . . ?
C1 C13 C14 C4 -2.4(3) . . . . ?
C12 C9 C15 C20 104.2(2) . . . . ?
C13 C9 C15 C20 -71.9(3) . . . . ?
C12 C9 C15 C16 -75.3(3) . . . . ?
C13 C9 C15 C16 108.5(2) . . . . ?
C20 C15 C16 C17 -0.1(3) . . . . ?
C9 C15 C16 C17 179.38(19) . . . . ?
C20 C15 C16 C21 -179.21(19) . . . . ?
C9 C15 C16 C21 0.3(3) . . . . ?
C15 C16 C17 C18 -0.4(3) . . . . ?
C21 C16 C17 C18 178.7(2) . . . . ?
C16 C17 C18 C19 0.7(3) . . . . ?
C17 C18 C19 C20 -0.3(4) . . . . ?
C18 C19 C20 C15 -0.2(3) . . . . ?
C16 C15 C20 C19 0.4(3) . . . . ?
C9 C15 C20 C19 -179.1(2) . . . . ?
C17 C16 C21 C26 -40.9(3) . . . . ?
C15 C16 C21 C26 138.2(2) . . . . ?
C17 C16 C21 C22 138.7(2) . . . . ?
C15 C16 C21 C22 -42.2(3) . . . . ?
C26 C21 C22 C23 -2.0(4) . . . . ?
C16 C21 C22 C23 178.3(2) . . . . ?
C21 C22 C23 C24 1.1(4) . . . . ?
C22 C23 C24 C25 0.6(4) . . . . ?
C23 C24 C25 C26 -1.5(4) . . . . ?
C24 C25 C26 C21 0.5(4) . . . . ?
C22 C21 C26 C25 1.2(3) . . . . ?
C16 C21 C26 C25 -179.1(2) . . . . ?
C11 C10 C27 B1 57.0(3) . . . . ?
C14 C10 C27 B1 -131.5(2) . . . . ?
C11 C10 C27 B2 139.33(19) . . . . ?
C14 C10 C27 B2 -49.2(3) . . . . ?
C11 C10 C27 B6 -146.66(17) . . . . ?
C14 C10 C27 B6 24.9(2) . . . . ?
C11 C10 C27 B5 -18.5(3) . . . . ?
C14 C10 C27 B5 153.01(17) . . . . ?
C11 C10 C27 C28 -82.4(2) . . . . ?
C14 C10 C27 C28 89.1(2) . . . . ?
C10 C27 C28 C29 -1.3(2) . . . . ?
B1 C27 C28 C29 -149.12(16) . . . . ?
B2 C27 C28 C29 145.32(16) . . . . ?
B6 C27 C28 C29 105.82(18) . . . . ?
B5 C27 C28 C29 -110.30(18) . . . . ?
C10 C27 C28 B5 109.01(17) . . . . ?
B1 C27 C28 B5 -38.82(14) . . . . ?
B2 C27 C28 B5 -104.38(15) . . . . ?
B6 C27 C28 B5 -143.89(15) . . . . ?
C10 C27 C28 B10 -145.51(16) . . . . ?
B1 C27 C28 B10 66.66(17) . . . . ?
B2 C27 C28 B10 1.10(18) . . . . ?
B6 C27 C28 B10 -38.40(14) . . . . ?
B5 C27 C28 B10 105.48(16) . . . . ?
C10 C27 C28 B9 147.76(16) . . . . ?
B1 C27 C28 B9 -0.07(19) . . . . ?
B2 C27 C28 B9 -65.63(17) . . . . ?
B6 C27 C28 B9 -105.14(16) . . . . ?
B5 C27 C28 B9 38.75(14) . . . . ?
C10 C27 C28 B6 -107.10(16) . . . . ?
B1 C27 C28 B6 105.07(15) . . . . ?
B2 C27 C28 B6 39.50(14) . . . . ?
B5 C27 C28 B6 143.89(15) . . . . ?
B5 C28 C29 C30 2.9(3) . . . . ?
B10 C28 C29 C30 -147.8(2) . . . . ?
B9 C28 C29 C30 -72.3(3) . . . . ?
B6 C28 C29 C30 139.9(2) . . . . ?
C27 C28 C29 C30 72.3(2) . . . . ?
B5 C28 C29 C34 -178.32(18) . . . . ?
B10 C28 C29 C34 31.0(3) . . . . ?
B9 C28 C29 C34 106.5(2) . . . . ?
B6 C28 C29 C34 -41.3(3) . . . . ?
C27 C28 C29 C34 -108.9(2) . . . . ?
C34 C29 C30 C31 0.9(3) . . . . ?
C28 C29 C30 C31 179.7(2) . . . . ?
C29 C30 C31 C32 -1.0(4) . . . . ?
C30 C31 C32 C33 0.3(4) . . . . ?
C31 C32 C33 C34 0.3(4) . . . . ?
C32 C33 C34 C29 -0.3(4) . . . . ?
C30 C29 C34 C33 -0.3(3) . . . . ?
C28 C29 C34 C33 -179.1(2) . . . . ?
C10 C27 B1 B2 117.8(2) . . . . ?
B6 C27 B1 B2 -39.54(15) . . . . ?
B5 C27 B1 B2 -136.92(16) . . . . ?
C28 C27 B1 B2 -100.55(15) . . . . ?
C10 C27 B1 B3 154.94(18) . . . . ?
B2 C27 B1 B3 37.19(15) . . . . ?
B6 C27 B1 B3 -2.3(2) . . . . ?
B5 C27 B1 B3 -99.73(17) . . . . ?
C28 C27 B1 B3 -63.37(18) . . . . ?
C10 C27 B1 B4 -142.12(18) . . . . ?
B2 C27 B1 B4 100.12(17) . . . . ?
B6 C27 B1 B4 60.58(19) . . . . ?
B5 C27 B1 B4 -36.80(14) . . . . ?
C28 C27 B1 B4 -0.43(19) . . . . ?
C10 C27 B1 B5 -105.3(2) . . . . ?
B2 C27 B1 B5 136.92(16) . . . . ?
B6 C27 B1 B5 97.39(16) . . . . ?
C28 C27 B1 B5 36.37(13) . . . . ?
C10 C27 B2 B3 -156.31(18) . . . . ?
B1 C27 B2 B3 -37.46(16) . . . . ?
B6 C27 B2 B3 100.43(17) . . . . ?
B5 C27 B2 B3 2.8(2) . . . . ?
C28 C27 B2 B3 63.06(18) . . . . ?
C10 C27 B2 B7 139.81(18) . . . . ?
B1 C27 B2 B7 -101.34(17) . . . . ?
B6 C27 B2 B7 36.55(14) . . . . ?
B5 C27 B2 B7 -61.03(19) . . . . ?
C28 C27 B2 B7 -0.82(18) . . . . ?
C10 C27 B2 B1 -118.8(2) . . . . ?
B6 C27 B2 B1 137.89(16) . . . . ?
B5 C27 B2 B1 40.31(15) . . . . ?
C28 C27 B2 B1 100.52(15) . . . . ?
C10 C27 B2 B6 103.3(2) . . . . ?
B1 C27 B2 B6 -137.89(16) . . . . ?
B5 C27 B2 B6 -97.59(16) . . . . ?
C28 C27 B2 B6 -37.37(13) . . . . ?
B3 B1 B2 C27 -137.93(17) . . . . ?
B4 B1 B2 C27 -100.54(17) . . . . ?
B5 B1 B2 C27 -38.23(14) . . . . ?
C27 B1 B2 B3 137.93(17) . . . . ?
B4 B1 B2 B3 37.39(15) . . . . ?
B5 B1 B2 B3 99.70(17) . . . . ?
C27 B1 B2 B7 100.14(16) . . . . ?
B3 B1 B2 B7 -37.79(16) . . . . ?
B4 B1 B2 B7 -0.4(2) . . . . ?
B5 B1 B2 B7 61.91(19) . . . . ?
C27 B1 B2 B6 37.35(14) . . . . ?
B3 B1 B2 B6 -100.58(17) . . . . ?
B4 B1 B2 B6 -63.19(18) . . . . ?
B5 B1 B2 B6 -0.88(19) . . . . ?
C27 B2 B3 B8 -65.0(2) . . . . ?
B7 B2 B3 B8 36.49(16) . . . . ?
B1 B2 B3 B8 -101.74(18) . . . . ?
B6 B2 B3 B8 -1.9(2) . . . . ?
C27 B2 B3 B4 -0.9(2) . . . . ?
B7 B2 B3 B4 100.55(19) . . . . ?
B1 B2 B3 B4 -37.67(16) . . . . ?
B6 B2 B3 B4 62.2(2) . . . . ?
C27 B2 B3 B1 36.75(15) . . . . ?
B7 B2 B3 B1 138.23(17) . . . . ?
B6 B2 B3 B1 99.86(16) . . . . ?
C27 B2 B3 B7 -101.48(17) . . . . ?
B1 B2 B3 B7 -138.23(17) . . . . ?
B6 B2 B3 B7 -38.36(15) . . . . ?
C27 B1 B3 B2 -36.81(15) . . . . ?
B4 B1 B3 B2 -137.93(17) . . . . ?
B5 B1 B3 B2 -99.98(16) . . . . ?
C27 B1 B3 B8 64.2(2) . . . . ?
B2 B1 B3 B8 100.99(18) . . . . ?
B4 B1 B3 B8 -36.94(15) . . . . ?
B5 B1 B3 B8 1.0(2) . . . . ?
C27 B1 B3 B4 101.11(17) . . . . ?
B2 B1 B3 B4 137.93(17) . . . . ?
B5 B1 B3 B4 37.95(15) . . . . ?
C27 B1 B3 B7 0.4(2) . . . . ?
B2 B1 B3 B7 37.23(15) . . . . ?
B4 B1 B3 B7 -100.70(18) . . . . ?
B5 B1 B3 B7 -62.75(19) . . . . ?
B2 B3 B4 B5 -1.3(2) . . . . ?
B8 B3 B4 B5 100.35(17) . . . . ?
B1 B3 B4 B5 -38.89(15) . . . . ?
B7 B3 B4 B5 61.9(2) . . . . ?
B2 B3 B4 B9 -64.8(2) . . . . ?
B8 B3 B4 B9 36.83(15) . . . . ?
B1 B3 B4 B9 -102.42(17) . . . . ?
B7 B3 B4 B9 -1.6(2) . . . . ?
B2 B3 B4 B1 37.61(16) . . . . ?
B8 B3 B4 B1 139.24(16) . . . . ?
B7 B3 B4 B1 100.80(17) . . . . ?
B2 B3 B4 B8 -101.63(18) . . . . ?
B1 B3 B4 B8 -139.24(16) . . . . ?
B7 B3 B4 B8 -38.44(15) . . . . ?
C27 B1 B4 B5 37.22(14) . . . . ?
B2 B1 B4 B5 99.33(16) . . . . ?
B3 B1 B4 B5 136.69(16) . . . . ?
C27 B1 B4 B9 0.8(2) . . . . ?
B2 B1 B4 B9 62.90(19) . . . . ?
B3 B1 B4 B9 100.26(18) . . . . ?
B5 B1 B4 B9 -36.43(15) . . . . ?
C27 B1 B4 B3 -99.47(17) . . . . ?
B2 B1 B4 B3 -37.36(15) . . . . ?
B5 B1 B4 B3 -136.69(16) . . . . ?
C27 B1 B4 B8 -63.01(19) . . . . ?
B2 B1 B4 B8 -0.9(2) . . . . ?
B3 B1 B4 B8 36.46(15) . . . . ?
B5 B1 B4 B8 -100.23(17) . . . . ?
C29 C28 B5 C27 106.87(18) . . . . ?
B10 C28 B5 C27 -100.18(16) . . . . ?
B9 C28 B5 C27 -138.53(15) . . . . ?
B6 C28 B5 C27 -32.64(14) . . . . ?
C29 C28 B5 B4 -152.84(17) . . . . ?
B10 C28 B5 B4 0.1(2) . . . . ?
B9 C28 B5 B4 -38.25(15) . . . . ?
B6 C28 B5 B4 67.65(18) . . . . ?
C27 C28 B5 B4 100.29(16) . . . . ?
C29 C28 B5 B9 -114.59(19) . . . . ?
B10 C28 B5 B9 38.36(16) . . . . ?
B6 C28 B5 B9 105.89(17) . . . . ?
C27 C28 B5 B9 138.53(15) . . . . ?
C29 C28 B5 B1 143.97(17) . . . . ?
B10 C28 B5 B1 -63.08(19) . . . . ?
B9 C28 B5 B1 -101.44(17) . . . . ?
B6 C28 B5 B1 4.5(2) . . . . ?
C27 C28 B5 B1 37.10(13) . . . . ?
C10 C27 B5 C28 -101.78(17) . . . . ?
B1 C27 B5 C28 137.28(15) . . . . ?
B2 C27 B5 C28 96.87(15) . . . . ?
B6 C27 B5 C28 31.14(13) . . . . ?
C10 C27 B5 B4 157.72(16) . . . . ?
B1 C27 B5 B4 36.78(15) . . . . ?
B2 C27 B5 B4 -3.6(2) . . . . ?
B6 C27 B5 B4 -69.35(18) . . . . ?
C28 C27 B5 B4 -100.50(16) . . . . ?
C10 C27 B5 B9 -138.84(17) . . . . ?
B1 C27 B5 B9 100.22(17) . . . . ?
B2 C27 B5 B9 59.80(19) . . . . ?
B6 C27 B5 B9 -5.92(19) . . . . ?
C28 C27 B5 B9 -37.06(14) . . . . ?
C10 C27 B5 B1 120.94(18) . . . . ?
B2 C27 B5 B1 -40.41(15) . . . . ?
B6 C27 B5 B1 -106.13(16) . . . . ?
C28 C27 B5 B1 -137.28(15) . . . . ?
B9 B4 B5 C28 37.66(14) . . . . ?
B3 B4 B5 C28 -63.5(2) . . . . ?
B1 B4 B5 C28 -102.09(16) . . . . ?
B8 B4 B5 C28 -0.5(2) . . . . ?
B9 B4 B5 C27 104.08(16) . . . . ?
B3 B4 B5 C27 2.9(2) . . . . ?
B1 B4 B5 C27 -35.68(14) . . . . ?
B8 B4 B5 C27 65.96(19) . . . . ?
B3 B4 B5 B9 -101.16(18) . . . . ?
B1 B4 B5 B9 -139.76(16) . . . . ?
B8 B4 B5 B9 -38.12(16) . . . . ?
B9 B4 B5 B1 139.76(16) . . . . ?
B3 B4 B5 B1 38.60(16) . . . . ?
B8 B4 B5 B1 101.64(17) . . . . ?
C27 B1 B5 C28 -39.74(14) . . . . ?
B2 B1 B5 C28 -2.1(2) . . . . ?
B3 B1 B5 C28 60.49(18) . . . . ?
B4 B1 B5 C28 98.68(16) . . . . ?
B2 B1 B5 C27 37.62(14) . . . . ?
B3 B1 B5 C27 100.23(16) . . . . ?
B4 B1 B5 C27 138.42(16) . . . . ?
C27 B1 B5 B4 -138.42(16) . . . . ?
B2 B1 B5 B4 -100.80(17) . . . . ?
B3 B1 B5 B4 -38.19(15) . . . . ?
C27 B1 B5 B9 -102.14(16) . . . . ?
B2 B1 B5 B9 -64.52(19) . . . . ?
B3 B1 B5 B9 -1.9(2) . . . . ?
B4 B1 B5 B9 36.28(15) . . . . ?
C29 C28 B6 C27 -108.28(17) . . . . ?
B5 C28 B6 C27 32.82(14) . . . . ?
B10 C28 B6 C27 138.66(15) . . . . ?
B9 C28 B6 C27 100.60(16) . . . . ?
C29 C28 B6 B7 151.07(17) . . . . ?
B5 C28 B6 B7 -67.84(19) . . . . ?
B10 C28 B6 B7 38.01(15) . . . . ?
B9 C28 B6 B7 -0.1(2) . . . . ?
C27 C28 B6 B7 -100.66(16) . . . . ?
C29 C28 B6 B10 113.06(19) . . . . ?
B5 C28 B6 B10 -105.85(17) . . . . ?
B9 C28 B6 B10 -38.07(16) . . . . ?
C27 C28 B6 B10 -138.66(15) . . . . ?
C29 C28 B6 B2 -146.10(16) . . . . ?
B5 C28 B6 B2 -5.0(2) . . . . ?
B10 C28 B6 B2 100.84(17) . . . . ?
B9 C28 B6 B2 62.77(19) . . . . ?
C27 C28 B6 B2 -37.82(13) . . . . ?
C10 C27 B6 C28 102.99(17) . . . . ?
B1 C27 B6 C28 -96.77(16) . . . . ?
B2 C27 B6 C28 -136.45(15) . . . . ?
B5 C27 B6 C28 -30.87(13) . . . . ?
C10 C27 B6 B7 -156.89(16) . . . . ?
B1 C27 B6 B7 3.4(2) . . . . ?
B2 C27 B6 B7 -36.33(15) . . . . ?
B5 C27 B6 B7 69.24(17) . . . . ?
C28 C27 B6 B7 100.12(16) . . . . ?
C10 C27 B6 B10 139.63(17) . . . . ?
B1 C27 B6 B10 -60.1(2) . . . . ?
B2 C27 B6 B10 -99.81(17) . . . . ?
B5 C27 B6 B10 5.77(19) . . . . ?
C28 C27 B6 B10 36.64(14) . . . . ?
C10 C27 B6 B2 -120.56(18) . . . . ?
B1 C27 B6 B2 39.68(15) . . . . ?
B5 C27 B6 B2 105.57(15) . . . . ?
C28 C27 B6 B2 136.45(15) . . . . ?
C27 B2 B6 C28 40.28(14) . . . . ?
B3 B2 B6 C28 -59.77(19) . . . . ?
B7 B2 B6 C28 -98.63(16) . . . . ?
B1 B2 B6 C28 3.5(2) . . . . ?
B3 B2 B6 C27 -100.05(16) . . . . ?
B7 B2 B6 C27 -138.91(16) . . . . ?
B1 B2 B6 C27 -36.74(14) . . . . ?
C27 B2 B6 B7 138.91(16) . . . . ?
B3 B2 B6 B7 38.87(15) . . . . ?
B1 B2 B6 B7 102.17(17) . . . . ?
C27 B2 B6 B10 102.02(16) . . . . ?
B3 B2 B6 B10 2.0(2) . . . . ?
B7 B2 B6 B10 -36.89(15) . . . . ?
B1 B2 B6 B10 65.28(19) . . . . ?
C28 B6 B7 B2 101.68(16) . . . . ?
C27 B6 B7 B2 35.48(14) . . . . ?
B10 B6 B7 B2 138.90(16) . . . . ?
C28 B6 B7 B10 -37.22(14) . . . . ?
C27 B6 B7 B10 -103.42(16) . . . . ?
B2 B6 B7 B10 -138.90(16) . . . . ?
C28 B6 B7 B8 0.5(2) . . . . ?
C27 B6 B7 B8 -65.68(19) . . . . ?
B10 B6 B7 B8 37.74(16) . . . . ?
B2 B6 B7 B8 -101.16(18) . . . . ?
C28 B6 B7 B3 63.26(19) . . . . ?
C27 B6 B7 B3 -2.9(2) . . . . ?
B10 B6 B7 B3 100.48(18) . . . . ?
B2 B6 B7 B3 -38.42(15) . . . . ?
C27 B2 B7 B6 -36.78(14) . . . . ?
B3 B2 B7 B6 -136.53(16) . . . . ?
B1 B2 B7 B6 -98.91(16) . . . . ?
C27 B2 B7 B10 0.3(2) . . . . ?
B3 B2 B7 B10 -99.47(18) . . . . ?
B1 B2 B7 B10 -61.84(19) . . . . ?
B6 B2 B7 B10 37.07(15) . . . . ?
C27 B2 B7 B8 63.67(19) . . . . ?
B3 B2 B7 B8 -36.09(16) . . . . ?
B1 B2 B7 B8 1.5(2) . . . . ?
B6 B2 B7 B8 100.45(17) . . . . ?
C27 B2 B7 B3 99.76(17) . . . . ?
B1 B2 B7 B3 37.63(15) . . . . ?
B6 B2 B7 B3 136.53(16) . . . . ?
B2 B3 B7 B6 38.92(15) . . . . ?
B8 B3 B7 B6 -100.54(17) . . . . ?
B4 B3 B7 B6 -61.9(2) . . . . ?
B1 B3 B7 B6 1.6(2) . . . . ?
B8 B3 B7 B2 -139.47(17) . . . . ?
B4 B3 B7 B2 -100.87(17) . . . . ?
B1 B3 B7 B2 -37.32(15) . . . . ?
B2 B3 B7 B10 102.22(17) . . . . ?
B8 B3 B7 B10 -37.25(15) . . . . ?
B4 B3 B7 B10 1.3(2) . . . . ?
B1 B3 B7 B10 64.9(2) . . . . ?
B2 B3 B7 B8 139.47(17) . . . . ?
B4 B3 B7 B8 38.60(15) . . . . ?
B1 B3 B7 B8 102.14(18) . . . . ?
B2 B3 B8 B10 1.1(2) . . . . ?
B4 B3 B8 B10 -99.54(17) . . . . ?
B1 B3 B8 B10 -62.7(2) . . . . ?
B7 B3 B8 B10 37.42(15) . . . . ?
B2 B3 B8 B9 64.0(2) . . . . ?
B4 B3 B8 B9 -36.56(15) . . . . ?
B1 B3 B8 B9 0.2(2) . . . . ?
B7 B3 B8 B9 100.40(17) . . . . ?
B2 B3 B8 B7 -36.35(15) . . . . ?
B4 B3 B8 B7 -136.96(16) . . . . ?
B1 B3 B8 B7 -100.15(17) . . . . ?
B2 B3 B8 B4 100.61(17) . . . . ?
B1 B3 B8 B4 36.81(15) . . . . ?
B7 B3 B8 B4 136.96(16) . . . . ?
B6 B7 B8 B10 -37.89(16) . . . . ?
B2 B7 B8 B10 -101.95(17) . . . . ?
B3 B7 B8 B10 -138.05(17) . . . . ?
B6 B7 B8 B3 100.16(17) . . . . ?
B2 B7 B8 B3 36.10(15) . . . . ?
B10 B7 B8 B3 138.05(17) . . . . ?
B6 B7 B8 B9 -0.8(2) . . . . ?
B2 B7 B8 B9 -64.8(2) . . . . ?
B10 B7 B8 B9 37.11(16) . . . . ?
B3 B7 B8 B9 -100.94(18) . . . . ?
B6 B7 B8 B4 62.0(2) . . . . ?
B2 B7 B8 B4 -2.1(2) . . . . ?
B10 B7 B8 B4 99.87(17) . . . . ?
B3 B7 B8 B4 -38.17(15) . . . . ?
B5 B4 B8 B10 0.6(2) . . . . ?
B9 B4 B8 B10 -37.54(16) . . . . ?
B3 B4 B8 B10 101.34(18) . . . . ?
B1 B4 B8 B10 64.8(2) . . . . ?
B5 B4 B8 B3 -100.71(17) . . . . ?
B9 B4 B8 B3 -138.88(16) . . . . ?
B1 B4 B8 B3 -36.58(15) . . . . ?
B5 B4 B8 B9 38.17(15) . . . . ?
B3 B4 B8 B9 138.88(16) . . . . ?
B1 B4 B8 B9 102.30(17) . . . . ?
B5 B4 B8 B7 -62.3(2) . . . . ?
B9 B4 B8 B7 -100.46(17) . . . . ?
B3 B4 B8 B7 38.42(15) . . . . ?
B1 B4 B8 B7 1.8(2) . . . . ?
C29 C28 B9 B10 -110.7(2) . . . . ?
B5 C28 B9 B10 139.73(17) . . . . ?
B6 C28 B9 B10 38.10(16) . . . . ?
C27 C28 B9 B10 102.21(16) . . . . ?
C29 C28 B9 B4 147.59(18) . . . . ?
B5 C28 B9 B4 38.06(14) . . . . ?
B10 C28 B9 B4 -101.67(17) . . . . ?
B6 C28 B9 B4 -63.57(19) . . . . ?
C27 C28 B9 B4 0.54(19) . . . . ?
C29 C28 B9 B5 109.5(2) . . . . ?
B10 C28 B9 B5 -139.73(17) . . . . ?
B6 C28 B9 B5 -101.63(17) . . . . ?
C27 C28 B9 B5 -37.51(14) . . . . ?
C29 C28 B9 B8 -149.26(18) . . . . ?
B5 C28 B9 B8 101.20(17) . . . . ?
B10 C28 B9 B8 -38.52(16) . . . . ?
B6 C28 B9 B8 -0.4(2) . . . . ?
C27 C28 B9 B8 63.69(18) . . . . ?
B5 B4 B9 C28 -37.49(14) . . . . ?
B3 B4 B9 C28 62.97(19) . . . . ?
B1 B4 B9 C28 -0.8(2) . . . . ?
B8 B4 B9 C28 99.69(17) . . . . ?
B5 B4 B9 B10 -99.19(17) . . . . ?
B3 B4 B9 B10 1.3(2) . . . . ?
B1 B4 B9 B10 -62.5(2) . . . . ?
B8 B4 B9 B10 37.98(15) . . . . ?
B3 B4 B9 B5 100.46(17) . . . . ?
B1 B4 B9 B5 36.67(15) . . . . ?
B8 B4 B9 B5 137.18(16) . . . . ?
B5 B4 B9 B8 -137.18(16) . . . . ?
B3 B4 B9 B8 -36.72(15) . . . . ?
B1 B4 B9 B8 -100.51(17) . . . . ?
C27 B5 B9 C28 39.07(14) . . . . ?
B4 B5 B9 C28 136.73(16) . . . . ?
B1 B5 B9 C28 100.45(16) . . . . ?
C28 B5 B9 B10 -35.24(14) . . . . ?
C27 B5 B9 B10 3.8(2) . . . . ?
B4 B5 B9 B10 101.48(18) . . . . ?
B1 B5 B9 B10 65.21(19) . . . . ?
C28 B5 B9 B4 -136.73(16) . . . . ?
C27 B5 B9 B4 -97.66(16) . . . . ?
B1 B5 B9 B4 -36.27(15) . . . . ?
C28 B5 B9 B8 -98.37(16) . . . . ?
C27 B5 B9 B8 -59.31(19) . . . . ?
B4 B5 B9 B8 38.35(15) . . . . ?
B1 B5 B9 B8 2.1(2) . . . . ?
B10 B8 B9 C28 37.94(15) . . . . ?
B3 B8 B9 C28 -62.9(2) . . . . ?
B7 B8 B9 C28 0.7(2) . . . . ?
B4 B8 B9 C28 -99.56(17) . . . . ?
B3 B8 B9 B10 -100.84(17) . . . . ?
B7 B8 B9 B10 -37.21(16) . . . . ?
B4 B8 B9 B10 -137.49(17) . . . . ?
B10 B8 B9 B4 137.49(17) . . . . ?
B3 B8 B9 B4 36.65(15) . . . . ?
B7 B8 B9 B4 100.29(18) . . . . ?
B10 B8 B9 B5 99.42(17) . . . . ?
B3 B8 B9 B5 -1.4(2) . . . . ?
B7 B8 B9 B5 62.2(2) . . . . ?
B4 B8 B9 B5 -38.08(15) . . . . ?
C29 C28 B10 B9 114.1(2) . . . . ?
B5 C28 B10 B9 -38.48(16) . . . . ?
B6 C28 B10 B9 -140.03(17) . . . . ?
C27 C28 B10 B9 -102.97(16) . . . . ?
C29 C28 B10 B8 152.90(17) . . . . ?
B5 C28 B10 B8 0.3(2) . . . . ?
B9 C28 B10 B8 38.76(16) . . . . ?
B6 C28 B10 B8 -101.27(18) . . . . ?
C27 C28 B10 B8 -64.21(18) . . . . ?
C29 C28 B10 B6 -105.83(19) . . . . ?
B5 C28 B10 B6 101.55(17) . . . . ?
B9 C28 B10 B6 140.03(17) . . . . ?
C27 C28 B10 B6 37.06(14) . . . . ?
C29 C28 B10 B7 -143.79(17) . . . . ?
B5 C28 B10 B7 63.59(19) . . . . ?
B9 C28 B10 B7 102.07(18) . . . . ?
B6 C28 B10 B7 -37.97(15) . . . . ?
C27 C28 B10 B7 -0.90(19) . . . . ?
B4 B9 B10 C28 98.14(17) . . . . ?
B5 B9 B10 C28 35.16(14) . . . . ?
B8 B9 B10 C28 136.30(17) . . . . ?
C28 B9 B10 B8 -136.30(17) . . . . ?
B4 B9 B10 B8 -38.16(16) . . . . ?
B5 B9 B10 B8 -101.14(18) . . . . ?
C28 B9 B10 B6 -35.35(15) . . . . ?
B4 B9 B10 B6 62.8(2) . . . . ?
B5 B9 B10 B6 -0.2(2) . . . . ?
B8 B9 B10 B6 100.95(18) . . . . ?
C28 B9 B10 B7 -98.56(17) . . . . ?
B4 B9 B10 B7 -0.4(2) . . . . ?
B5 B9 B10 B7 -63.4(2) . . . . ?
B8 B9 B10 B7 37.74(16) . . . . ?
B3 B8 B10 C28 62.4(2) . . . . ?
B9 B8 B10 C28 -38.08(15) . . . . ?
B7 B8 B10 C28 100.07(17) . . . . ?
B4 B8 B10 C28 -0.6(2) . . . . ?
B3 B8 B10 B9 100.51(18) . . . . ?
B7 B8 B10 B9 138.16(17) . . . . ?
B4 B8 B10 B9 37.53(16) . . . . ?
B3 B8 B10 B6 0.2(2) . . . . ?
B9 B8 B10 B6 -100.34(17) . . . . ?
B7 B8 B10 B6 37.81(15) . . . . ?
B4 B8 B10 B6 -62.8(2) . . . . ?
B3 B8 B10 B7 -37.64(15) . . . . ?
B9 B8 B10 B7 -138.16(17) . . . . ?
B4 B8 B10 B7 -100.63(18) . . . . ?
C27 B6 B10 C28 -38.73(14) . . . . ?
B7 B6 B10 C28 -136.98(16) . . . . ?
B2 B6 B10 C28 -100.22(16) . . . . ?
C28 B6 B10 B9 35.21(15) . . . . ?
C27 B6 B10 B9 -3.5(2) . . . . ?
B7 B6 B10 B9 -101.77(18) . . . . ?
B2 B6 B10 B9 -65.0(2) . . . . ?
C28 B6 B10 B8 98.89(17) . . . . ?
C27 B6 B10 B8 60.16(19) . . . . ?
B7 B6 B10 B8 -38.09(16) . . . . ?
B2 B6 B10 B8 -1.3(2) . . . . ?
C28 B6 B10 B7 136.98(16) . . . . ?
C27 B6 B10 B7 98.25(17) . . . . ?
B2 B6 B10 B7 36.76(15) . . . . ?
B6 B7 B10 C28 37.71(14) . . . . ?
B2 B7 B10 C28 0.4(2) . . . . ?
B8 B7 B10 C28 -99.80(17) . . . . ?
B3 B7 B10 C28 -62.65(19) . . . . ?
B6 B7 B10 B9 99.79(17) . . . . ?
B2 B7 B10 B9 62.5(2) . . . . ?
B8 B7 B10 B9 -37.72(15) . . . . ?
B3 B7 B10 B9 -0.6(2) . . . . ?
B6 B7 B10 B8 137.51(17) . . . . ?
B2 B7 B10 B8 100.20(18) . . . . ?
B3 B7 B10 B8 37.15(15) . . . . ?
B2 B7 B10 B6 -37.32(15) . . . . ?
B8 B7 B10 B6 -137.51(17) . . . . ?
B3 B7 B10 B6 -100.36(17) . . . . ?

_refine_diff_density_max         0.266
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.046

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_pAC
_audit_block_doi                 10.5517/ccdc.csd.cc27tg5q
_database_code_depnum_ccdc_archive 'CCDC 2080043'
loop_
_audit_author_name
_audit_author_address
'Kang Mun Lee'
;Kangwon National University
South Korea
;
_audit_update_record             
;
2021-04-26 deposited with the CCDC.	2021-06-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H32 B10'
_chemical_formula_weight         548.69

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           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                   20.593(4)
_cell_length_b                   18.751(4)
_cell_length_c                   18.322(4)
_cell_angle_alpha                90
_cell_angle_beta                 120.95(3)
_cell_angle_gamma                90
_cell_volume                     6068(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    30155
_cell_measurement_theta_min      3.169
_cell_measurement_theta_max      27.594

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_F_000             2288
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    0.063
_shelx_estimated_absorpt_T_min   0.969
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.969
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Photon II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30155
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.169
_diffrn_reflns_theta_max         27.594
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6990
_reflns_number_gt                4814
_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 APEXIII'
_computing_cell_refinement       'Bruker APEXIII'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    SHELXS
_computing_structure_refinement  SHELXL
_computing_molecular_graphics    ORTEP
_computing_publication_material  CIFTAB

_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)+(0.1250P)²+0.1812P] 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         6990
_refine_ls_number_parameters     397
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0508
_refine_ls_wR_factor_ref         0.1844
_refine_ls_wR_factor_gt          0.1556
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_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 0.30545(9) 0.95566(8) 0.12926(10) 0.0510(4) Uani 1 1 d . . . . .
H9 H 0.2998 1.0049 0.1237 0.061 Uiso 1 1 calc R U . . .
C2 C 0.37467(10) 0.92822(9) 0.18325(11) 0.0559(4) Uani 1 1 d . . . . .
H10 H 0.4157 0.9581 0.2155 0.067 Uiso 1 1 calc R U . . .
C3 C 0.38374(9) 0.85373(9) 0.18997(11) 0.0531(4) Uani 1 1 d . . . . .
H11 H 0.4318 0.8345 0.2241 0.064 Uiso 1 1 calc R U . . .
C4 C 0.32372(9) 0.80944(8) 0.14764(10) 0.0456(4) Uani 1 1 d . . . . .
H34 H 0.3317 0.7604 0.1535 0.055 Uiso 1 1 calc R U . . .
C5 C 0.05525(9) 0.77883(8) -0.08237(9) 0.0447(4) Uani 1 1 d . . . . .
H2 H 0.0578 0.7294 -0.0770 0.054 Uiso 1 1 calc R U . . .
C6 C -0.00588(10) 0.80837(8) -0.15000(10) 0.0509(4) Uani 1 1 d . . . . .
H3 H -0.0439 0.7790 -0.1901 0.061 Uiso 1 1 calc R U . . .
C7 C -0.01296(10) 0.88278(9) -0.16082(11) 0.0554(4) Uani 1 1 d . . . . .
H4 H -0.0560 0.9026 -0.2068 0.067 Uiso 1 1 calc R U . . .
C8 C 0.04343(9) 0.92503(8) -0.10365(10) 0.0504(4) Uani 1 1 d . . . . .
H5 H 0.0384 0.9742 -0.1106 0.061 Uiso 1 1 calc R U . . .
C9 C 0.17050(8) 0.94152(7) 0.02079(9) 0.0408(3) Uani 1 1 d . . . . .
C10 C 0.18287(8) 0.79173(7) 0.05289(9) 0.0372(3) Uani 1 1 d . . . . .
C11 C 0.11629(8) 0.82050(7) -0.01862(9) 0.0382(3) Uani 1 1 d . . . . .
C12 C 0.11058(8) 0.89635(7) -0.03268(9) 0.0401(3) Uani 1 1 d . . . . .
C13 C 0.24088(9) 0.91178(7) 0.08060(9) 0.0407(3) Uani 1 1 d . . . . .
C14 C 0.24830(8) 0.83566(7) 0.09406(9) 0.0386(3) Uani 1 1 d . . . . .
C15 C 0.16083(8) 1.02066(7) 0.01137(9) 0.0421(3) Uani 1 1 d . . . . .
C16 C 0.12139(10) 1.05735(8) 0.04204(10) 0.0494(4) Uani 1 1 d . . . . .
H27 H 0.1005 1.0325 0.0690 0.059 Uiso 1 1 calc R U . . .
C17 C 0.11268(10) 1.13046(8) 0.03303(10) 0.0485(4) Uani 1 1 d . . . . .
H26 H 0.0858 1.1539 0.0539 0.058 Uiso 1 1 calc R U . . .
C18 C 0.14315(9) 1.16972(8) -0.00643(10) 0.0437(4) Uani 1 1 d . . . . .
C19 C 0.18236(10) 1.13265(8) -0.03732(12) 0.0529(4) Uani 1 1 d . . . . .
H24 H 0.2033 1.1574 -0.0643 0.063 Uiso 1 1 calc R U . . .
C20 C 0.19077(10) 1.05950(8) -0.02853(11) 0.0538(4) Uani 1 1 d . . . . .
H23 H 0.2172 1.0359 -0.0499 0.065 Uiso 1 1 calc R U . . .
C21 C 0.13330(9) 1.24817(8) -0.01702(10) 0.0471(4) Uani 1 1 d . . . . .
C22 C 0.13207(10) 1.29057(9) 0.04452(12) 0.0609(5) Uani 1 1 d . . . . .
H33 H 0.1385 1.2696 0.0938 0.073 Uiso 1 1 calc R U . . .
C23 C 0.12133(12) 1.36375(9) 0.03337(15) 0.0712(6) Uani 1 1 d . . . . .
H32 H 0.1208 1.3913 0.0753 0.085 Uiso 1 1 calc R U . . .
C24 C 0.11151(11) 1.39561(9) -0.03885(15) 0.0718(6) Uani 1 1 d . . . . .
H31 H 0.1040 1.4446 -0.0462 0.086 Uiso 1 1 calc R U . . .
C25 C 0.11280(12) 1.35484(9) -0.10055(15) 0.0686(5) Uani 1 1 d . . . . .
H30 H 0.1063 1.3763 -0.1496 0.082 Uiso 1 1 calc R U . . .
C26 C 0.12369(10) 1.28195(8) -0.08971(12) 0.0577(4) Uani 1 1 d . . . . .
H29 H 0.1246 1.2549 -0.1317 0.069 Uiso 1 1 calc R U . . .
C27 C 0.18122(8) 0.71954(7) 0.09013(9) 0.0379(3) Uani 1 1 d . . . . .
C28 C 0.15554(8) 0.72247(7) 0.17109(9) 0.0395(3) Uani 1 1 d . . . . .
C29 C 0.13754(9) 0.79431(8) 0.19260(9) 0.0412(3) Uani 1 1 d . . . . .
C30 C 0.19341(10) 0.84416(9) 0.23928(11) 0.0573(4) Uani 1 1 d . . . . .
H17 H 0.2437 0.8335 0.2582 0.069 Uiso 1 1 calc R U . . .
C31 C 0.17474(12) 0.90953(10) 0.25777(13) 0.0711(6) Uani 1 1 d . . . . .
H18 H 0.2126 0.9429 0.2883 0.085 Uiso 1 1 calc R U . . .
C32 C 0.10152(13) 0.92593(10) 0.23197(13) 0.0712(6) Uani 1 1 d . . . . .
H19 H 0.0896 0.9699 0.2456 0.085 Uiso 1 1 calc R U . . .
C33 C 0.04578(12) 0.87719(10) 0.18596(13) 0.0698(6) Uani 1 1 d . . . . .
H20 H -0.0043 0.8880 0.1681 0.084 Uiso 1 1 calc R U . . .
C34 C 0.06376(10) 0.81181(9) 0.16588(11) 0.0579(5) Uani 1 1 d . . . . .
H21 H 0.0254 0.7792 0.1338 0.069 Uiso 1 1 calc R U . . .
B1 B 0.09329(10) 0.69010(8) 0.07161(11) 0.0413(4) Uani 1 1 d . . . . .
H2A H 0.0406 0.7184 0.0274 0.050 Uiso 1 1 calc R U . . .
B2 B 0.14670(11) 0.64158(8) 0.03629(12) 0.0460(4) Uani 1 1 d . . . . .
H9A H 0.1282 0.6361 -0.0315 0.055 Uiso 1 1 calc R U . . .
B3 B 0.24296(11) 0.65077(8) 0.11609(12) 0.0458(4) Uani 1 1 d . . . . .
H10A H 0.2884 0.6516 0.1013 0.055 Uiso 1 1 calc R U . . .
B4 B 0.24623(10) 0.70389(9) 0.19858(10) 0.0410(4) Uani 1 1 d . . . . .
H6 H 0.2929 0.7412 0.2367 0.049 Uiso 1 1 calc R U . . .
B5 B 0.10550(11) 0.64838(9) 0.16471(12) 0.0476(4) Uani 1 1 d . . . . .
H1 H 0.0605 0.6477 0.1802 0.057 Uiso 1 1 calc R U . . .
B6 B 0.09950(12) 0.59631(9) 0.08069(13) 0.0518(5) Uani 1 1 d . . . . .
H3A H 0.0504 0.5618 0.0414 0.062 Uiso 1 1 calc R U . . .
B7 B 0.19325(12) 0.57201(9) 0.11012(13) 0.0534(5) Uani 1 1 d . . . . .
H8 H 0.2060 0.5208 0.0908 0.064 Uiso 1 1 calc R U . . .
B8 B 0.25597(11) 0.61091(10) 0.21061(12) 0.0506(4) Uani 1 1 d . . . . .
H7 H 0.3101 0.5858 0.2568 0.061 Uiso 1 1 calc R U . . .
B9 B 0.20159(11) 0.65720(9) 0.24467(12) 0.0479(4) Uani 1 1 d . . . . .
H5A H 0.2198 0.6623 0.3124 0.058 Uiso 1 1 calc R U . . .
B10 B 0.16760(12) 0.57568(10) 0.18814(13) 0.0551(5) Uani 1 1 d . . . . .
H4A H 0.1634 0.5270 0.2189 0.066 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.351(2) . ?
C1 C13 1.421(2) . ?
C2 C3 1.406(2) . ?
C3 C4 1.354(2) . ?
C4 C14 1.432(2) . ?
C5 C6 1.350(2) . ?
C5 C11 1.430(2) . ?
C6 C7 1.406(2) . ?
C7 C8 1.350(2) . ?
C8 C12 1.429(2) . ?
C9 C12 1.399(2) . ?
C9 C13 1.407(2) . ?
C9 C15 1.4954(19) . ?
C10 C14 1.421(2) . ?
C10 C11 1.428(2) . ?
C10 C27 1.5241(18) . ?
C11 C12 1.4396(19) . ?
C13 C14 1.4431(19) . ?
C15 C20 1.382(2) . ?
C15 C16 1.385(2) . ?
C16 C17 1.381(2) . ?
C17 C18 1.387(2) . ?
C18 C19 1.388(2) . ?
C18 C21 1.484(2) . ?
C19 C20 1.382(2) . ?
C21 C22 1.391(2) . ?
C21 C26 1.394(2) . ?
C22 C23 1.388(2) . ?
C23 C24 1.369(3) . ?
C24 C25 1.376(3) . ?
C25 C26 1.383(2) . ?
C27 B3 1.698(2) . ?
C27 B2 1.701(2) . ?
C27 B1 1.751(2) . ?
C27 B4 1.758(2) . ?
C27 C28 1.814(2) . ?
C28 C29 1.5026(19) . ?
C28 B5 1.698(2) . ?
C28 B4 1.701(2) . ?
C28 B9 1.703(2) . ?
C28 B1 1.712(2) . ?
C29 C34 1.375(2) . ?
C29 C30 1.384(2) . ?
C30 C31 1.378(2) . ?
C31 C32 1.363(3) . ?
C32 C33 1.367(3) . ?
C33 C34 1.384(2) . ?
B1 B6 1.765(2) . ?
B1 B5 1.773(2) . ?
B1 B2 1.786(2) . ?
B2 B3 1.765(3) . ?
B2 B7 1.765(3) . ?
B2 B6 1.772(3) . ?
B3 B7 1.768(3) . ?
B3 B8 1.775(3) . ?
B3 B4 1.782(2) . ?
B4 B8 1.756(2) . ?
B4 B9 1.767(2) . ?
B5 B9 1.763(3) . ?
B5 B10 1.764(3) . ?
B5 B6 1.773(3) . ?
B6 B10 1.776(3) . ?
B6 B7 1.776(3) . ?
B7 B10 1.762(3) . ?
B7 B8 1.773(3) . ?
B8 B9 1.765(3) . ?
B8 B10 1.774(3) . ?
B9 B10 1.776(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C13 122.21(15) . . ?
C1 C2 C3 119.02(15) . . ?
C4 C3 C2 121.20(15) . . ?
C3 C4 C14 122.08(14) . . ?
C6 C5 C11 122.58(14) . . ?
C5 C6 C7 121.11(14) . . ?
C8 C7 C6 119.17(15) . . ?
C7 C8 C12 121.94(14) . . ?
C12 C9 C13 119.33(13) . . ?
C12 C9 C15 120.19(13) . . ?
C13 C9 C15 120.40(13) . . ?
C14 C10 C11 117.97(12) . . ?
C14 C10 C27 120.71(12) . . ?
C11 C10 C27 120.95(12) . . ?
C10 C11 C5 124.67(12) . . ?
C10 C11 C12 119.27(12) . . ?
C5 C11 C12 115.92(12) . . ?
C9 C12 C8 120.12(13) . . ?
C9 C12 C11 120.76(13) . . ?
C8 C12 C11 119.10(13) . . ?
C9 C13 C1 121.04(13) . . ?
C9 C13 C14 120.09(13) . . ?
C1 C13 C14 118.87(14) . . ?
C10 C14 C4 124.29(13) . . ?
C10 C14 C13 119.64(13) . . ?
C4 C14 C13 116.04(13) . . ?
C20 C15 C16 117.86(14) . . ?
C20 C15 C9 120.99(13) . . ?
C16 C15 C9 121.15(13) . . ?
C17 C16 C15 120.78(15) . . ?
C16 C17 C18 121.54(14) . . ?
C17 C18 C19 117.44(14) . . ?
C17 C18 C21 121.74(14) . . ?
C19 C18 C21 120.81(14) . . ?
C20 C19 C18 120.93(15) . . ?
C19 C20 C15 121.45(15) . . ?
C22 C21 C26 117.52(15) . . ?
C22 C21 C18 121.27(15) . . ?
C26 C21 C18 121.20(15) . . ?
C23 C22 C21 120.92(18) . . ?
C24 C23 C22 120.46(19) . . ?
C23 C24 C25 119.74(17) . . ?
C24 C25 C26 120.1(2) . . ?
C25 C26 C21 121.28(18) . . ?
C10 C27 B3 127.88(12) . . ?
C10 C27 B2 127.05(12) . . ?
B3 C27 B2 62.57(10) . . ?
C10 C27 B1 116.88(11) . . ?
B3 C27 B1 111.44(11) . . ?
B2 C27 B1 62.27(10) . . ?
C10 C27 B4 118.35(11) . . ?
B3 C27 B4 62.06(10) . . ?
B2 C27 B4 111.11(11) . . ?
B1 C27 B4 106.07(11) . . ?
C10 C27 C28 114.97(10) . . ?
B3 C27 C28 106.57(10) . . ?
B2 C27 C28 106.84(10) . . ?
B1 C27 C28 57.37(9) . . ?
B4 C27 C28 56.87(8) . . ?
C29 C28 B5 121.92(13) . . ?
C29 C28 B4 119.16(12) . . ?
B5 C28 B4 112.82(11) . . ?
C29 C28 B9 123.28(12) . . ?
B5 C28 B9 62.45(11) . . ?
B4 C28 B9 62.54(10) . . ?
C29 C28 B1 116.52(12) . . ?
B5 C28 B1 62.67(10) . . ?
B4 C28 B1 110.46(12) . . ?
B9 C28 B1 113.28(12) . . ?
C29 C28 C27 117.18(11) . . ?
B5 C28 C27 109.93(11) . . ?
B4 C28 C27 59.92(9) . . ?
B9 C28 C27 110.36(11) . . ?
B1 C28 C27 59.48(9) . . ?
C34 C29 C30 118.29(14) . . ?
C34 C29 C28 119.81(13) . . ?
C30 C29 C28 121.90(14) . . ?
C31 C30 C29 120.28(17) . . ?
C32 C31 C30 120.93(18) . . ?
C31 C32 C33 119.43(17) . . ?
C32 C33 C34 120.10(18) . . ?
C29 C34 C33 120.97(17) . . ?
C28 B1 C27 63.15(9) . . ?
C28 B1 B6 105.95(12) . . ?
C27 B1 B6 106.16(12) . . ?
C28 B1 B5 58.27(9) . . ?
C27 B1 B5 109.38(12) . . ?
B6 B1 B5 60.15(10) . . ?
C28 B1 B2 107.63(12) . . ?
C27 B1 B2 57.49(9) . . ?
B6 B1 B2 59.88(10) . . ?
B5 B1 B2 108.36(12) . . ?
C27 B2 B3 58.63(9) . . ?
C27 B2 B7 106.88(13) . . ?
B3 B2 B7 60.10(11) . . ?
C27 B2 B6 108.04(12) . . ?
B3 B2 B6 108.30(13) . . ?
B7 B2 B6 60.28(11) . . ?
C27 B2 B1 60.24(9) . . ?
B3 B2 B1 106.78(12) . . ?
B7 B2 B1 106.96(13) . . ?
B6 B2 B1 59.48(10) . . ?
C27 B3 B2 58.80(9) . . ?
C27 B3 B7 106.90(13) . . ?
B2 B3 B7 59.96(10) . . ?
C27 B3 B8 107.98(12) . . ?
B2 B3 B8 107.98(14) . . ?
B7 B3 B8 60.06(11) . . ?
C27 B3 B4 60.62(9) . . ?
B2 B3 B4 107.07(12) . . ?
B7 B3 B4 106.71(13) . . ?
B8 B3 B4 59.15(10) . . ?
C28 B4 B8 106.13(12) . . ?
C28 B4 C27 63.21(9) . . ?
B8 B4 C27 106.20(12) . . ?
C28 B4 B9 58.77(10) . . ?
B8 B4 B9 60.14(10) . . ?
C27 B4 B9 109.99(13) . . ?
C28 B4 B3 107.84(12) . . ?
B8 B4 B3 60.23(10) . . ?
C27 B4 B3 57.32(9) . . ?
B9 B4 B3 109.05(13) . . ?
C28 B5 B9 58.92(9) . . ?
C28 B5 B10 106.09(13) . . ?
B9 B5 B10 60.46(11) . . ?
C28 B5 B6 106.21(13) . . ?
B9 B5 B6 108.69(14) . . ?
B10 B5 B6 60.26(11) . . ?
C28 B5 B1 59.06(9) . . ?
B9 B5 B1 107.54(13) . . ?
B10 B5 B1 107.54(13) . . ?
B6 B5 B1 59.70(10) . . ?
B1 B6 B2 60.64(10) . . ?
B1 B6 B5 60.16(9) . . ?
B2 B6 B5 108.97(12) . . ?
B1 B6 B10 107.41(13) . . ?
B2 B6 B10 107.84(14) . . ?
B5 B6 B10 59.64(11) . . ?
B1 B6 B7 107.40(13) . . ?
B2 B6 B7 59.67(11) . . ?
B5 B6 B7 107.35(14) . . ?
B10 B6 B7 59.48(12) . . ?
B10 B7 B2 108.76(13) . . ?
B10 B7 B3 108.83(13) . . ?
B2 B7 B3 59.94(10) . . ?
B10 B7 B8 60.24(12) . . ?
B2 B7 B8 108.07(13) . . ?
B3 B7 B8 60.18(10) . . ?
B10 B7 B6 60.24(12) . . ?
B2 B7 B6 60.05(11) . . ?
B3 B7 B6 107.99(12) . . ?
B8 B7 B6 107.89(14) . . ?
B4 B8 B9 60.25(10) . . ?
B4 B8 B7 107.63(12) . . ?
B9 B8 B7 108.28(14) . . ?
B4 B8 B10 107.65(13) . . ?
B9 B8 B10 60.23(11) . . ?
B7 B8 B10 59.56(12) . . ?
B4 B8 B3 60.62(9) . . ?
B9 B8 B3 109.44(12) . . ?
B7 B8 B3 59.76(11) . . ?
B10 B8 B3 107.95(14) . . ?
C28 B9 B5 58.63(9) . . ?
C28 B9 B8 105.65(12) . . ?
B5 B9 B8 107.77(14) . . ?
C28 B9 B4 58.69(9) . . ?
B5 B9 B4 106.67(12) . . ?
B8 B9 B4 59.61(10) . . ?
C28 B9 B10 105.36(13) . . ?
B5 B9 B10 59.82(11) . . ?
B8 B9 B10 60.13(11) . . ?
B4 B9 B10 107.07(13) . . ?
B7 B10 B5 108.36(13) . . ?
B7 B10 B8 60.19(12) . . ?
B5 B10 B8 107.31(13) . . ?
B7 B10 B6 60.28(12) . . ?
B5 B10 B6 60.10(11) . . ?
B8 B10 B6 107.89(14) . . ?
B7 B10 B9 108.31(13) . . ?
B5 B10 B9 59.73(11) . . ?
B8 B10 B9 59.64(11) . . ?
B6 B10 B9 107.99(13) . . ?

_refine_diff_density_max         0.215
_refine_diff_density_min         -0.199
_refine_diff_density_rms         0.041

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_mAC
_audit_block_doi                 10.5517/ccdc.csd.cc27tg4p
_database_code_depnum_ccdc_archive 'CCDC 2080042'
loop_
_audit_author_name
_audit_author_address
'Kang Mun Lee'
;Kangwon National University
South Korea
;
_audit_update_record             
;
2021-04-26 deposited with the CCDC.	2021-06-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H32 B10'
_chemical_formula_weight         548.69

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      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                   8.6757(3)
_cell_length_b                   11.6721(4)
_cell_length_c                   15.5210(7)
_cell_angle_alpha                73.4476(9)
_cell_angle_beta                 84.0392(16)
_cell_angle_gamma                86.0663(11)
_cell_volume                     1497.18(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    37993
_cell_measurement_theta_min      2.571
_cell_measurement_theta_max      28.308

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_F_000             572
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.247
_exptl_crystal_size_mid          0.154
_exptl_crystal_size_min          0.118
_exptl_absorpt_coefficient_mu    0.064
_shelx_estimated_absorpt_T_min   0.984
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.988
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Photon II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37993
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_av_R_equivalents  0.0375
_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       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.571
_diffrn_reflns_theta_max         28.308
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             7352
_reflns_number_gt                6090
_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 APEXIII'
_computing_cell_refinement       'Bruker APEXIII'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    SHELXS
_computing_structure_refinement  SHELXL
_computing_molecular_graphics    ORTEP
_computing_publication_material  CIFTAB

_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)+(0.0580P)²+0.5354P] 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         7352
_refine_ls_number_parameters     428
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0509
_refine_ls_wR_factor_ref         0.1336
_refine_ls_wR_factor_gt          0.1235
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.68521(14) 0.43367(10) 0.79902(8) 0.0258(2) Uani 1 1 d . . . . .
H24 H 0.6312 0.3686 0.7931 0.031 Uiso 1 1 calc R U . . .
C2 C 0.84101(14) 0.43594(11) 0.77884(9) 0.0290(3) Uani 1 1 d . . . . .
H23 H 0.8949 0.3738 0.7582 0.035 Uiso 1 1 calc R U . . .
C3 C 0.92264(14) 0.53149(11) 0.78882(9) 0.0275(3) Uani 1 1 d . . . . .
H22 H 1.0325 0.5310 0.7780 0.033 Uiso 1 1 calc R U . . .
C4 C 0.84550(13) 0.62429(11) 0.81374(8) 0.0248(2) Uani 1 1 d . . . . .
H21 H 0.9032 0.6879 0.8190 0.030 Uiso 1 1 calc R U . . .
C5 C 0.36671(15) 0.77200(11) 0.95828(8) 0.0270(3) Uani 1 1 d . . . . .
H29 H 0.4196 0.8353 0.9679 0.032 Uiso 1 1 calc R U . . .
C6 C 0.21945(16) 0.75077(12) 0.99695(9) 0.0321(3) Uani 1 1 d . . . . .
H30 H 0.1724 0.7982 1.0338 0.039 Uiso 1 1 calc R U . . .
C7 C 0.13583(15) 0.65904(12) 0.98285(9) 0.0322(3) Uani 1 1 d . . . . .
H31 H 0.0303 0.6491 1.0059 0.039 Uiso 1 1 calc R U . . .
C8 C 0.20706(14) 0.58534(11) 0.93616(9) 0.0276(3) Uani 1 1 d . . . . .
H32 H 0.1508 0.5226 0.9281 0.033 Uiso 1 1 calc R U . . .
C9 C 0.44045(13) 0.51790(10) 0.85543(7) 0.0211(2) Uani 1 1 d . . . . .
C10 C 0.59391(13) 0.72534(10) 0.85704(7) 0.0209(2) Uani 1 1 d . . . . .
C11 C 0.44415(13) 0.70162(10) 0.90353(7) 0.0216(2) Uani 1 1 d . . . . .
C12 C 0.36464(13) 0.59943(10) 0.89863(8) 0.0218(2) Uani 1 1 d . . . . .
C13 C 0.60011(13) 0.52668(10) 0.82897(8) 0.0210(2) Uani 1 1 d . . . . .
C14 C 0.68038(13) 0.62932(10) 0.83222(7) 0.0207(2) Uani 1 1 d . . . . .
C15 C 0.35396(13) 0.42219(10) 0.83699(8) 0.0226(2) Uani 1 1 d . . . . .
C16 C 0.33250(13) 0.42983(11) 0.74770(8) 0.0246(2) Uani 1 1 d . . . . .
H38 H 0.3737 0.4951 0.7010 0.029 Uiso 1 1 calc R U . . .
C21 C 0.2291(4) 0.3601(4) 0.6274(2) 0.0303(16) Uani 0.560(17) 1 d G . P A 1
C22 C 0.3101(8) 0.4419(5) 0.5572(3) 0.0463(13) Uani 0.560(17) 1 d G . P A 1
H40 H 0.3859 0.4883 0.5698 0.056 Uiso 0.560(17) 1 calc R U P A 1
C23 C 0.2801(9) 0.4557(5) 0.4685(3) 0.0599(15) Uani 0.560(17) 1 d G . P A 1
H41 H 0.3354 0.5115 0.4205 0.072 Uiso 0.560(17) 1 calc R U P A 1
C24 C 0.1691(6) 0.3877(5) 0.4499(3) 0.072(3) Uani 0.560(17) 1 d G . P A 1
H42 H 0.1486 0.3971 0.3893 0.087 Uiso 0.560(17) 1 calc R U P A 1
C25 C 0.0881(7) 0.3059(7) 0.5201(4) 0.0571(14) Uani 0.560(17) 1 d G . P A 1
H43 H 0.0123 0.2594 0.5074 0.069 Uiso 0.560(17) 1 calc R U P A 1
C26 C 0.1181(7) 0.2921(6) 0.6088(3) 0.0446(13) Uani 0.560(17) 1 d G . P A 1
H44 H 0.0627 0.2362 0.6568 0.054 Uiso 0.560(17) 1 calc R U P A 1
C39B C 0.2175(7) 0.3530(5) 0.6295(3) 0.033(2) Uani 0.440(17) 1 d G . P A 2
C40B C 0.2459(15) 0.4594(4) 0.5627(5) 0.057(2) Uani 0.440(17) 1 d G . P A 2
H40B H 0.2880 0.5239 0.5771 0.069 Uiso 0.440(17) 1 calc R U P A 2
C41B C 0.2126(17) 0.4713(5) 0.4748(4) 0.070(3) Uani 0.440(17) 1 d G . P A 2
H41B H 0.2320 0.5439 0.4291 0.083 Uiso 0.440(17) 1 calc R U P A 2
C42B C 0.1510(9) 0.3768(6) 0.4537(4) 0.060(3) Uani 0.440(17) 1 d G . P A 2
H42B H 0.1282 0.3849 0.3936 0.072 Uiso 0.440(17) 1 calc R U P A 2
C43B C 0.1226(9) 0.2704(7) 0.5205(5) 0.0486(16) Uani 0.440(17) 1 d G . P A 2
H43B H 0.0804 0.2059 0.5060 0.058 Uiso 0.440(17) 1 calc R U P A 2
C44B C 0.1558(9) 0.2585(6) 0.6084(4) 0.0389(14) Uani 0.440(17) 1 d G . P A 2
H44B H 0.1364 0.1858 0.6540 0.047 Uiso 0.440(17) 1 calc R U P A 2
C17 C 0.25201(13) 0.34417(11) 0.72480(8) 0.0252(2) Uani 1 1 d . . . . .
C18 C 0.19485(15) 0.24879(11) 0.79529(9) 0.0297(3) Uani 1 1 d . . . . .
H36 H 0.1412 0.1885 0.7819 0.036 Uiso 1 1 calc R U . . .
C19 C 0.21471(15) 0.24033(11) 0.88403(9) 0.0304(3) Uani 1 1 d . . . . .
H35 H 0.1738 0.1750 0.9308 0.037 Uiso 1 1 calc R U . . .
C20 C 0.29403(14) 0.32650(11) 0.90561(8) 0.0264(3) Uani 1 1 d . . . . .
H34 H 0.3073 0.3202 0.9668 0.032 Uiso 1 1 calc R U . . .
C27 C 0.64890(14) 0.85223(10) 0.82303(8) 0.0247(2) Uani 1 1 d . . . . .
C28 C 0.58273(15) 0.93499(11) 0.71433(9) 0.0297(3) Uani 1 1 d . . . . .
C29 C 0.48195(16) 0.87158(12) 0.67105(9) 0.0326(3) Uani 1 1 d . . . . .
C30 C 0.32535(19) 0.85778(16) 0.69797(12) 0.0472(4) Uani 1 1 d . . . . .
H18 H 0.2796 0.8879 0.7459 0.057 Uiso 1 1 calc R U . . .
C31 C 0.2347(2) 0.80046(19) 0.65580(14) 0.0589(5) Uani 1 1 d . . . . .
H17 H 0.1275 0.7917 0.6751 0.071 Uiso 1 1 calc R U . . .
C32 C 0.2981(2) 0.75633(18) 0.58659(13) 0.0595(5) Uani 1 1 d . . . . .
H16 H 0.2354 0.7173 0.5578 0.071 Uiso 1 1 calc R U . . .
C33 C 0.4523(3) 0.7690(2) 0.55934(13) 0.0646(5) Uani 1 1 d . . . . .
H15 H 0.4969 0.7384 0.5114 0.077 Uiso 1 1 calc R U . . .
C34 C 0.5445(2) 0.82603(17) 0.60092(11) 0.0506(4) Uani 1 1 d . . . . .
H14 H 0.6517 0.8340 0.5812 0.061 Uiso 1 1 calc R U . . .
B1 B 0.66150(18) 0.95447(14) 0.88183(12) 0.0340(3) Uani 1 1 d . . . . .
H5 H 0.6396 0.9310 0.9571 0.041 Uiso 1 1 calc R U . . .
B2 B 0.82861(17) 0.90020(14) 0.82743(12) 0.0348(3) Uani 1 1 d . . . . .
H4 H 0.9196 0.8406 0.8662 0.042 Uiso 1 1 calc R U . . .
B3 B 0.8065(2) 1.05452(15) 0.82083(15) 0.0470(5) Uani 1 1 d . . . . .
H8 H 0.8827 1.0973 0.8557 0.056 Uiso 1 1 calc R U . . .
B4 B 0.6067(2) 1.09762(14) 0.81225(14) 0.0421(4) Uani 1 1 d . . . . .
H7 H 0.5491 1.1679 0.8424 0.051 Uiso 1 1 calc R U . . .
B5 B 0.50882(17) 0.97110(12) 0.81001(10) 0.0294(3) Uani 1 1 d . . . . .
H6 H 0.3852 0.9553 0.8375 0.035 Uiso 1 1 calc R U . . .
B6 B 0.77238(17) 0.88431(13) 0.72353(10) 0.0301(3) Uani 1 1 d . . . . .
H3 H 0.8228 0.8115 0.6939 0.036 Uiso 1 1 calc R U . . .
B7 B 0.8767(2) 1.00888(15) 0.72321(14) 0.0444(4) Uani 1 1 d . . . . .
H9 H 0.9999 1.0198 0.6935 0.053 Uiso 1 1 calc R U . . .
B8 B 0.7419(2) 1.13334(15) 0.71468(16) 0.0518(5) Uani 1 1 d . . . . .
H12 H 0.7756 1.2274 0.6802 0.062 Uiso 1 1 calc R U . . .
B9 B 0.5561(2) 1.08317(14) 0.70811(13) 0.0418(4) Uani 1 1 d . . . . .
H11 H 0.4658 1.1437 0.6694 0.050 Uiso 1 1 calc R U . . .
B10 B 0.7223(2) 1.02826(14) 0.65334(13) 0.0424(4) Uani 1 1 d . . . . .
H10 H 0.7430 1.0520 0.5780 0.051 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.3557(17) . ?
C1 C13 1.4305(16) . ?
C1 H24 0.9500 . ?
C2 C3 1.4138(17) . ?
C2 H23 0.9500 . ?
C3 C4 1.3623(17) . ?
C3 H22 0.9500 . ?
C4 C14 1.4320(16) . ?
C4 H21 0.9500 . ?
C5 C6 1.3614(17) . ?
C5 C11 1.4325(16) . ?
C5 H29 0.9500 . ?
C6 C7 1.4120(18) . ?
C6 H30 0.9500 . ?
C7 C8 1.3551(18) . ?
C7 H31 0.9500 . ?
C8 C12 1.4304(16) . ?
C8 H32 0.9500 . ?
C9 C12 1.4049(16) . ?
C9 C13 1.4054(15) . ?
C9 C15 1.4949(15) . ?
C10 C11 1.4234(15) . ?
C10 C14 1.4277(15) . ?
C10 C27 1.5162(15) . ?
C11 C12 1.4422(15) . ?
C13 C14 1.4418(15) . ?
C15 C20 1.3925(16) . ?
C15 C16 1.3942(17) . ?
C16 C17 1.4013(16) . ?
C16 H38 0.9500 . ?
C21 C22 1.3900 . ?
C21 C26 1.3900 . ?
C21 C17 1.503(4) . ?
C22 C23 1.3900 . ?
C22 H40 0.9500 . ?
C23 C24 1.3900 . ?
C23 H41 0.9500 . ?
C24 C25 1.3900 . ?
C24 H42 0.9500 . ?
C25 C26 1.3900 . ?
C25 H43 0.9500 . ?
C26 H44 0.9500 . ?
C39B C40B 1.3900 . ?
C39B C44B 1.3900 . ?
C39B C17 1.514(5) . ?
C40B C41B 1.3900 . ?
C40B H40B 0.9500 . ?
C41B C42B 1.3900 . ?
C41B H41B 0.9500 . ?
C42B C43B 1.3900 . ?
C42B H42B 0.9500 . ?
C43B C44B 1.3900 . ?
C43B H43B 0.9500 . ?
C44B H44B 0.9500 . ?
C17 C18 1.3969(18) . ?
C18 C19 1.3805(18) . ?
C18 H36 0.9500 . ?
C19 C20 1.3900(17) . ?
C19 H35 0.9500 . ?
C20 H34 0.9500 . ?
C27 B2 1.7067(19) . ?
C27 B1 1.7112(18) . ?
C27 B6 1.7479(19) . ?
C27 B5 1.7614(19) . ?
C27 C28 1.8182(18) . ?
C28 C29 1.5025(19) . ?
C28 B10 1.704(2) . ?
C28 B9 1.706(2) . ?
C28 B5 1.7076(19) . ?
C28 B6 1.716(2) . ?
C29 C30 1.386(2) . ?
C29 C34 1.389(2) . ?
C30 C31 1.387(2) . ?
C30 H18 0.9500 . ?
C31 C32 1.369(3) . ?
C31 H17 0.9500 . ?
C32 C33 1.366(3) . ?
C32 H16 0.9500 . ?
C33 C34 1.388(3) . ?
C33 H15 0.9500 . ?
C34 H14 0.9500 . ?
B1 B2 1.772(2) . ?
B1 B4 1.776(2) . ?
B1 B3 1.779(2) . ?
B1 B5 1.784(2) . ?
B1 H5 1.1200 . ?
B2 B3 1.773(2) . ?
B2 B7 1.778(3) . ?
B2 B6 1.794(2) . ?
B2 H4 1.1200 . ?
B3 B8 1.770(3) . ?
B3 B4 1.779(3) . ?
B3 B7 1.782(3) . ?
B3 H8 1.1200 . ?
B4 B5 1.764(2) . ?
B4 B9 1.774(3) . ?
B4 B8 1.784(3) . ?
B4 H7 1.1200 . ?
B5 B9 1.772(2) . ?
B5 H6 1.1200 . ?
B6 B7 1.763(2) . ?
B6 B10 1.776(2) . ?
B6 H3 1.1200 . ?
B7 B10 1.772(3) . ?
B7 B8 1.785(3) . ?
B7 H9 1.1200 . ?
B8 B9 1.775(3) . ?
B8 B10 1.780(3) . ?
B8 H12 1.1200 . ?
B9 B10 1.773(2) . ?
B9 H11 1.1200 . ?
B10 H10 1.1200 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C13 121.72(11) . . ?
C2 C1 H24 119.1 . . ?
C13 C1 H24 119.1 . . ?
C1 C2 C3 119.48(11) . . ?
C1 C2 H23 120.3 . . ?
C3 C2 H23 120.3 . . ?
C4 C3 C2 120.71(11) . . ?
C4 C3 H22 119.6 . . ?
C2 C3 H22 119.6 . . ?
C3 C4 C14 122.27(11) . . ?
C3 C4 H21 118.9 . . ?
C14 C4 H21 118.9 . . ?
C6 C5 C11 121.89(11) . . ?
C6 C5 H29 119.1 . . ?
C11 C5 H29 119.1 . . ?
C5 C6 C7 120.76(11) . . ?
C5 C6 H30 119.6 . . ?
C7 C6 H30 119.6 . . ?
C8 C7 C6 119.56(11) . . ?
C8 C7 H31 120.2 . . ?
C6 C7 H31 120.2 . . ?
C7 C8 C12 121.76(11) . . ?
C7 C8 H32 119.1 . . ?
C12 C8 H32 119.1 . . ?
C12 C9 C13 119.43(10) . . ?
C12 C9 C15 121.06(10) . . ?
C13 C9 C15 119.50(10) . . ?
C11 C10 C14 117.82(10) . . ?
C11 C10 C27 120.61(10) . . ?
C14 C10 C27 120.96(10) . . ?
C10 C11 C5 123.82(10) . . ?
C10 C11 C12 119.49(10) . . ?
C5 C11 C12 116.66(10) . . ?
C9 C12 C8 121.26(10) . . ?
C9 C12 C11 120.06(10) . . ?
C8 C12 C11 118.65(10) . . ?
C9 C13 C1 120.47(10) . . ?
C9 C13 C14 120.37(10) . . ?
C1 C13 C14 119.16(10) . . ?
C10 C14 C4 124.44(10) . . ?
C10 C14 C13 119.17(10) . . ?
C4 C14 C13 116.33(10) . . ?
C20 C15 C16 119.14(11) . . ?
C20 C15 C9 122.38(10) . . ?
C16 C15 C9 118.48(10) . . ?
C15 C16 C17 121.99(11) . . ?
C15 C16 H38 119.0 . . ?
C17 C16 H38 119.0 . . ?
C22 C21 C26 120.0 . . ?
C22 C21 C17 122.6(3) . . ?
C26 C21 C17 117.4(3) . . ?
C23 C22 C21 120.0 . . ?
C23 C22 H40 120.0 . . ?
C21 C22 H40 120.0 . . ?
C22 C23 C24 120.0 . . ?
C22 C23 H41 120.0 . . ?
C24 C23 H41 120.0 . . ?
C25 C24 C23 120.0 . . ?
C25 C24 H42 120.0 . . ?
C23 C24 H42 120.0 . . ?
C24 C25 C26 120.0 . . ?
C24 C25 H43 120.0 . . ?
C26 C25 H43 120.0 . . ?
C25 C26 C21 120.0 . . ?
C25 C26 H44 120.0 . . ?
C21 C26 H44 120.0 . . ?
C40B C39B C44B 120.0 . . ?
C40B C39B C17 118.5(4) . . ?
C44B C39B C17 121.5(4) . . ?
C41B C40B C39B 120.0 . . ?
C41B C40B H40B 120.0 . . ?
C39B C40B H40B 120.0 . . ?
C40B C41B C42B 120.0 . . ?
C40B C41B H41B 120.0 . . ?
C42B C41B H41B 120.0 . . ?
C43B C42B C41B 120.0 . . ?
C43B C42B H42B 120.0 . . ?
C41B C42B H42B 120.0 . . ?
C44B C43B C42B 120.0 . . ?
C44B C43B H43B 120.0 . . ?
C42B C43B H43B 120.0 . . ?
C43B C44B C39B 120.0 . . ?
C43B C44B H44B 120.0 . . ?
C39B C44B H44B 120.0 . . ?
C18 C17 C16 117.31(11) . . ?
C18 C17 C21 123.6(2) . . ?
C16 C17 C21 119.10(19) . . ?
C18 C17 C39B 118.9(3) . . ?
C16 C17 C39B 123.7(3) . . ?
C19 C18 C17 121.32(11) . . ?
C19 C18 H36 119.3 . . ?
C17 C18 H36 119.3 . . ?
C18 C19 C20 120.62(12) . . ?
C18 C19 H35 119.7 . . ?
C20 C19 H35 119.7 . . ?
C19 C20 C15 119.61(11) . . ?
C19 C20 H34 120.2 . . ?
C15 C20 H34 120.2 . . ?
C10 C27 B2 127.53(11) . . ?
C10 C27 B1 129.00(11) . . ?
B2 C27 B1 62.46(8) . . ?
C10 C27 B6 115.93(9) . . ?
B2 C27 B6 62.57(9) . . ?
B1 C27 B6 111.55(10) . . ?
C10 C27 B5 118.31(10) . . ?
B2 C27 B5 110.98(9) . . ?
B1 C27 B5 61.81(9) . . ?
B6 C27 B5 106.20(9) . . ?
C10 C27 C28 113.78(9) . . ?
B2 C27 C28 107.16(10) . . ?
B1 C27 C28 106.53(9) . . ?
B6 C27 C28 57.49(8) . . ?
B5 C27 C28 56.96(7) . . ?
C29 C28 B10 122.16(12) . . ?
C29 C28 B9 122.87(12) . . ?
B10 C28 B9 62.65(9) . . ?
C29 C28 B5 118.53(11) . . ?
B10 C28 B5 113.06(11) . . ?
B9 C28 B5 62.56(9) . . ?
C29 C28 B6 117.47(10) . . ?
B10 C28 B6 62.57(9) . . ?
B9 C28 B6 113.05(11) . . ?
B5 C28 B6 110.11(11) . . ?
C29 C28 C27 117.36(9) . . ?
B10 C28 C27 109.84(11) . . ?
B9 C28 C27 110.21(11) . . ?
B5 C28 C27 59.85(8) . . ?
B6 C28 C27 59.20(8) . . ?
C30 C29 C34 117.87(15) . . ?
C30 C29 C28 122.04(13) . . ?
C34 C29 C28 120.09(13) . . ?
C29 C30 C31 120.75(16) . . ?
C29 C30 H18 119.6 . . ?
C31 C30 H18 119.6 . . ?
C32 C31 C30 120.67(18) . . ?
C32 C31 H17 119.7 . . ?
C30 C31 H17 119.7 . . ?
C33 C32 C31 119.33(17) . . ?
C33 C32 H16 120.3 . . ?
C31 C32 H16 120.3 . . ?
C32 C33 C34 120.67(17) . . ?
C32 C33 H15 119.7 . . ?
C34 C33 H15 119.7 . . ?
C33 C34 C29 120.71(17) . . ?
C33 C34 H14 119.6 . . ?
C29 C34 H14 119.6 . . ?
C27 B1 B2 58.64(8) . . ?
C27 B1 B4 108.02(12) . . ?
B2 B1 B4 108.09(12) . . ?
C27 B1 B3 106.59(11) . . ?
B2 B1 B3 59.89(9) . . ?
B4 B1 B3 60.06(10) . . ?
C27 B1 B5 60.48(8) . . ?
B2 B1 B5 106.96(11) . . ?
B4 B1 B5 59.39(9) . . ?
B3 B1 B5 106.70(13) . . ?
C27 B1 H5 122.2 . . ?
B2 B1 H5 122.3 . . ?
B4 B1 H5 121.5 . . ?
B3 B1 H5 122.5 . . ?
B5 B1 H5 122.3 . . ?
C27 B2 B1 58.89(8) . . ?
C27 B2 B3 107.07(11) . . ?
B1 B2 B3 60.26(9) . . ?
C27 B2 B7 107.43(12) . . ?
B1 B2 B7 108.15(12) . . ?
B3 B2 B7 60.22(10) . . ?
C27 B2 B6 59.84(8) . . ?
B1 B2 B6 106.64(11) . . ?
B3 B2 B6 106.77(13) . . ?
B7 B2 B6 59.13(10) . . ?
C27 B2 H4 122.4 . . ?
B1 B2 H4 122.1 . . ?
B3 B2 H4 122.0 . . ?
B7 B2 H4 121.7 . . ?
B6 B2 H4 122.8 . . ?
B8 B3 B2 108.94(13) . . ?
B8 B3 B4 60.34(11) . . ?
B2 B3 B4 107.90(11) . . ?
B8 B3 B1 108.65(13) . . ?
B2 B3 B1 59.85(9) . . ?
B4 B3 B1 59.87(9) . . ?
B8 B3 B7 60.33(11) . . ?
B2 B3 B7 60.04(10) . . ?
B4 B3 B7 107.82(15) . . ?
B1 B3 B7 107.68(11) . . ?
B8 B3 H8 120.9 . . ?
B2 B3 H8 121.5 . . ?
B4 B3 H8 121.9 . . ?
B1 B3 H8 121.8 . . ?
B7 B3 H8 121.9 . . ?
B5 B4 B9 60.13(9) . . ?
B5 B4 B1 60.54(9) . . ?
B9 B4 B1 109.26(11) . . ?
B5 B4 B3 107.60(11) . . ?
B9 B4 B3 107.86(12) . . ?
B1 B4 B3 60.07(10) . . ?
B5 B4 B8 107.38(12) . . ?
B9 B4 B8 59.84(11) . . ?
B1 B4 B8 108.19(12) . . ?
B3 B4 B8 59.57(12) . . ?
B5 B4 H7 121.9 . . ?
B9 B4 H7 121.3 . . ?
B1 B4 H7 120.9 . . ?
B3 B4 H7 122.1 . . ?
B8 B4 H7 122.2 . . ?
C28 B5 C27 63.20(8) . . ?
C28 B5 B4 106.33(10) . . ?
C27 B5 B4 106.35(11) . . ?
C28 B5 B9 58.66(8) . . ?
C27 B5 B9 109.79(10) . . ?
B4 B5 B9 60.22(10) . . ?
C28 B5 B1 108.23(10) . . ?
C27 B5 B1 57.71(8) . . ?
B4 B5 B1 60.07(10) . . ?
B9 B5 B1 108.96(11) . . ?
C28 B5 H6 121.6 . . ?
C27 B5 H6 121.3 . . ?
B4 B5 H6 123.0 . . ?
B9 B5 H6 121.0 . . ?
B1 B5 H6 122.0 . . ?
C28 B6 C27 63.31(8) . . ?
C28 B6 B7 105.88(11) . . ?
C27 B6 B7 106.31(11) . . ?
C28 B6 B10 58.38(8) . . ?
C27 B6 B10 109.80(10) . . ?
B7 B6 B10 60.11(11) . . ?
C28 B6 B2 107.83(10) . . ?
C27 B6 B2 57.59(8) . . ?
B7 B6 B2 59.99(10) . . ?
B10 B6 B2 108.67(11) . . ?
C28 B6 H3 121.8 . . ?
C27 B6 H3 121.1 . . ?
B7 B6 H3 123.1 . . ?
B10 B6 H3 121.1 . . ?
B2 B6 H3 122.3 . . ?
B6 B7 B10 60.31(9) . . ?
B6 B7 B2 60.88(9) . . ?
B10 B7 B2 109.55(11) . . ?
B6 B7 B3 107.76(11) . . ?
B10 B7 B3 107.98(13) . . ?
B2 B7 B3 59.74(10) . . ?
B6 B7 B8 107.76(12) . . ?
B10 B7 B8 60.04(11) . . ?
B2 B7 B8 108.03(12) . . ?
B3 B7 B8 59.51(11) . . ?
B6 B7 H9 121.6 . . ?
B10 B7 H9 121.1 . . ?
B2 B7 H9 120.9 . . ?
B3 B7 H9 122.3 . . ?
B8 B7 H9 122.1 . . ?
B3 B8 B9 108.24(12) . . ?
B3 B8 B10 108.18(12) . . ?
B9 B8 B10 59.83(10) . . ?
B3 B8 B4 60.09(11) . . ?
B9 B8 B4 59.80(10) . . ?
B10 B8 B4 107.50(11) . . ?
B3 B8 B7 60.16(11) . . ?
B9 B8 B7 107.43(11) . . ?
B10 B8 B7 59.64(11) . . ?
B4 B8 B7 107.49(13) . . ?
B3 B8 H12 121.3 . . ?
B9 B8 H12 121.9 . . ?
B10 B8 H12 121.9 . . ?
B4 B8 H12 122.1 . . ?
B7 B8 H12 122.1 . . ?
C28 B9 B5 58.78(8) . . ?
C28 B9 B10 58.63(8) . . ?
B5 B9 B10 106.80(11) . . ?
C28 B9 B4 105.97(12) . . ?
B5 B9 B4 59.65(9) . . ?
B10 B9 B4 108.25(14) . . ?
C28 B9 B8 105.87(12) . . ?
B5 B9 B8 107.41(14) . . ?
B10 B9 B8 60.23(10) . . ?
B4 B9 B8 60.36(11) . . ?
C28 B9 H11 123.8 . . ?
B5 B9 H11 122.4 . . ?
B10 B9 H11 121.9 . . ?
B4 B9 H11 121.8 . . ?
B8 B9 H11 122.0 . . ?
C28 B10 B7 105.99(12) . . ?
C28 B10 B9 58.72(8) . . ?
B7 B10 B9 108.06(14) . . ?
C28 B10 B6 59.05(8) . . ?
B7 B10 B6 59.58(10) . . ?
B9 B10 B6 107.08(11) . . ?
C28 B10 B8 105.72(12) . . ?
B7 B10 B8 60.32(11) . . ?
B9 B10 B8 59.94(10) . . ?
B6 B10 B8 107.41(14) . . ?
C28 B10 H10 123.7 . . ?
B7 B10 H10 121.9 . . ?
B9 B10 H10 121.9 . . ?
B6 B10 H10 122.2 . . ?
B8 B10 H10 122.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C13 C1 C2 C3 0.99(19) . . . . ?
C1 C2 C3 C4 -3.57(19) . . . . ?
C2 C3 C4 C14 0.93(19) . . . . ?
C11 C5 C6 C7 -1.2(2) . . . . ?
C5 C6 C7 C8 5.2(2) . . . . ?
C6 C7 C8 C12 -1.5(2) . . . . ?
C14 C10 C11 C5 158.24(11) . . . . ?
C27 C10 C11 C5 -30.68(17) . . . . ?
C14 C10 C11 C12 -19.90(16) . . . . ?
C27 C10 C11 C12 151.18(11) . . . . ?
C6 C5 C11 C10 175.75(12) . . . . ?
C6 C5 C11 C12 -6.06(18) . . . . ?
C13 C9 C12 C8 -172.53(11) . . . . ?
C15 C9 C12 C8 7.62(17) . . . . ?
C13 C9 C12 C11 9.28(16) . . . . ?
C15 C9 C12 C11 -170.58(10) . . . . ?
C7 C8 C12 C9 175.82(12) . . . . ?
C7 C8 C12 C11 -5.96(18) . . . . ?
C10 C11 C12 C9 5.95(16) . . . . ?
C5 C11 C12 C9 -172.32(11) . . . . ?
C10 C11 C12 C8 -172.29(11) . . . . ?
C5 C11 C12 C8 9.44(16) . . . . ?
C12 C9 C13 C1 169.38(11) . . . . ?
C15 C9 C13 C1 -10.76(16) . . . . ?
C12 C9 C13 C14 -10.24(16) . . . . ?
C15 C9 C13 C14 169.62(10) . . . . ?
C2 C1 C13 C9 -175.54(11) . . . . ?
C2 C1 C13 C14 4.09(18) . . . . ?
C11 C10 C14 C4 -158.09(11) . . . . ?
C27 C10 C14 C4 30.87(17) . . . . ?
C11 C10 C14 C13 18.91(15) . . . . ?
C27 C10 C14 C13 -152.14(11) . . . . ?
C3 C4 C14 C10 -178.90(12) . . . . ?
C3 C4 C14 C13 4.03(17) . . . . ?
C9 C13 C14 C10 -4.00(16) . . . . ?
C1 C13 C14 C10 176.38(10) . . . . ?
C9 C13 C14 C4 173.23(10) . . . . ?
C1 C13 C14 C4 -6.39(16) . . . . ?
C12 C9 C15 C20 -68.58(15) . . . . ?
C13 C9 C15 C20 111.56(13) . . . . ?
C12 C9 C15 C16 111.19(13) . . . . ?
C13 C9 C15 C16 -68.67(15) . . . . ?
C20 C15 C16 C17 0.15(18) . . . . ?
C9 C15 C16 C17 -179.63(10) . . . . ?
C26 C21 C22 C23 0.0 . . . . ?
C17 C21 C22 C23 -177.7(3) . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C24 C25 C26 C21 0.0 . . . . ?
C22 C21 C26 C25 0.0 . . . . ?
C17 C21 C26 C25 177.9(3) . . . . ?
C44B C39B C40B C41B 0.0 . . . . ?
C17 C39B C40B C41B -178.8(4) . . . . ?
C39B C40B C41B C42B 0.0 . . . . ?
C40B C41B C42B C43B 0.0 . . . . ?
C41B C42B C43B C44B 0.0 . . . . ?
C42B C43B C44B C39B 0.0 . . . . ?
C40B C39B C44B C43B 0.0 . . . . ?
C17 C39B C44B C43B 178.7(4) . . . . ?
C15 C16 C17 C18 -0.77(17) . . . . ?
C15 C16 C17 C21 178.15(18) . . . . ?
C15 C16 C17 C39B 176.1(2) . . . . ?
C22 C21 C17 C18 -167.7(4) . . . . ?
C26 C21 C17 C18 14.5(4) . . . . ?
C22 C21 C17 C16 13.5(5) . . . . ?
C26 C21 C17 C16 -164.4(4) . . . . ?
C22 C21 C17 C39B 173(4) . . . . ?
C26 C21 C17 C39B -5(3) . . . . ?
C40B C39B C17 C18 166.8(5) . . . . ?
C44B C39B C17 C18 -11.9(7) . . . . ?
C40B C39B C17 C16 -10.0(5) . . . . ?
C44B C39B C17 C16 171.3(5) . . . . ?
C40B C39B C17 C21 -32(3) . . . . ?
C44B C39B C17 C21 150(4) . . . . ?
C16 C17 C18 C19 1.02(18) . . . . ?
C21 C17 C18 C19 -177.85(19) . . . . ?
C39B C17 C18 C19 -176.0(2) . . . . ?
C17 C18 C19 C20 -0.7(2) . . . . ?
C18 C19 C20 C15 -0.01(19) . . . . ?
C16 C15 C20 C19 0.25(18) . . . . ?
C9 C15 C20 C19 -179.98(11) . . . . ?
C11 C10 C27 B2 138.42(12) . . . . ?
C14 C10 C27 B2 -50.78(17) . . . . ?
C11 C10 C27 B1 55.78(17) . . . . ?
C14 C10 C27 B1 -133.42(13) . . . . ?
C11 C10 C27 B6 -147.39(11) . . . . ?
C14 C10 C27 B6 23.41(16) . . . . ?
C11 C10 C27 B5 -19.49(16) . . . . ?
C14 C10 C27 B5 151.31(11) . . . . ?
C11 C10 C27 C28 -83.42(12) . . . . ?
C14 C10 C27 C28 87.38(12) . . . . ?
C10 C27 C28 C29 0.62(14) . . . . ?
B2 C27 C28 C29 147.00(11) . . . . ?
B1 C27 C28 C29 -147.40(11) . . . . ?
B6 C27 C28 C29 107.23(12) . . . . ?
B5 C27 C28 C29 -108.74(12) . . . . ?
C10 C27 C28 B10 -144.86(10) . . . . ?
B2 C27 C28 B10 1.53(13) . . . . ?
B1 C27 C28 B10 67.13(12) . . . . ?
B6 C27 C28 B10 -38.25(10) . . . . ?
B5 C27 C28 B10 105.78(11) . . . . ?
C10 C27 C28 B9 147.95(11) . . . . ?
B2 C27 C28 B9 -65.67(12) . . . . ?
B1 C27 C28 B9 -0.07(13) . . . . ?
B6 C27 C28 B9 -105.45(11) . . . . ?
B5 C27 C28 B9 38.58(10) . . . . ?
C10 C27 C28 B5 109.36(11) . . . . ?
B2 C27 C28 B5 -104.25(10) . . . . ?
B1 C27 C28 B5 -38.65(9) . . . . ?
B6 C27 C28 B5 -144.03(10) . . . . ?
C10 C27 C28 B6 -106.61(11) . . . . ?
B2 C27 C28 B6 39.78(9) . . . . ?
B1 C27 C28 B6 105.38(10) . . . . ?
B5 C27 C28 B6 144.03(10) . . . . ?
B10 C28 C29 C30 -140.38(14) . . . . ?
B9 C28 C29 C30 -64.25(18) . . . . ?
B5 C28 C29 C30 9.90(19) . . . . ?
B6 C28 C29 C30 146.27(14) . . . . ?
C27 C28 C29 C30 78.65(16) . . . . ?
B10 C28 C29 C34 38.73(19) . . . . ?
B9 C28 C29 C34 114.86(16) . . . . ?
B5 C28 C29 C34 -170.99(13) . . . . ?
B6 C28 C29 C34 -34.63(18) . . . . ?
C27 C28 C29 C34 -102.24(15) . . . . ?
C34 C29 C30 C31 -0.1(2) . . . . ?
C28 C29 C30 C31 178.98(16) . . . . ?
C29 C30 C31 C32 0.0(3) . . . . ?
C30 C31 C32 C33 0.2(3) . . . . ?
C31 C32 C33 C34 -0.1(3) . . . . ?
C32 C33 C34 C29 -0.1(3) . . . . ?
C30 C29 C34 C33 0.2(3) . . . . ?
C28 C29 C34 C33 -178.95(16) . . . . ?
C10 C27 B1 B2 117.50(14) . . . . ?
B6 C27 B1 B2 -40.14(11) . . . . ?
B5 C27 B1 B2 -137.53(11) . . . . ?
C28 C27 B1 B2 -101.09(11) . . . . ?
C10 C27 B1 B4 -141.88(12) . . . . ?
B2 C27 B1 B4 100.61(12) . . . . ?
B6 C27 B1 B4 60.47(13) . . . . ?
B5 C27 B1 B4 -36.92(10) . . . . ?
C28 C27 B1 B4 -0.48(13) . . . . ?
C10 C27 B1 B3 154.91(13) . . . . ?
B2 C27 B1 B3 37.40(12) . . . . ?
B6 C27 B1 B3 -2.74(15) . . . . ?
B5 C27 B1 B3 -100.13(13) . . . . ?
C28 C27 B1 B3 -63.69(13) . . . . ?
C10 C27 B1 B5 -104.96(13) . . . . ?
B2 C27 B1 B5 137.53(11) . . . . ?
B6 C27 B1 B5 97.39(11) . . . . ?
C28 C27 B1 B5 36.44(9) . . . . ?
C10 C27 B2 B1 -119.64(14) . . . . ?
B6 C27 B2 B1 137.51(11) . . . . ?
B5 C27 B2 B1 39.59(11) . . . . ?
C28 C27 B2 B1 100.07(10) . . . . ?
C10 C27 B2 B3 -157.31(13) . . . . ?
B1 C27 B2 B3 -37.68(12) . . . . ?
B6 C27 B2 B3 99.83(13) . . . . ?
B5 C27 B2 B3 1.92(15) . . . . ?
C28 C27 B2 B3 62.39(13) . . . . ?
C10 C27 B2 B7 139.31(12) . . . . ?
B1 C27 B2 B7 -101.06(12) . . . . ?
B6 C27 B2 B7 36.45(10) . . . . ?
B5 C27 B2 B7 -61.46(13) . . . . ?
C28 C27 B2 B7 -0.99(12) . . . . ?
C10 C27 B2 B6 102.86(13) . . . . ?
B1 C27 B2 B6 -137.50(11) . . . . ?
B5 C27 B2 B6 -97.91(11) . . . . ?
C28 C27 B2 B6 -37.43(9) . . . . ?
B4 B1 B2 C27 -100.49(12) . . . . ?
B3 B1 B2 C27 -137.71(14) . . . . ?
B5 B1 B2 C27 -37.90(9) . . . . ?
C27 B1 B2 B3 137.71(14) . . . . ?
B4 B1 B2 B3 37.22(13) . . . . ?
B5 B1 B2 B3 99.81(13) . . . . ?
C27 B1 B2 B7 99.81(12) . . . . ?
B4 B1 B2 B7 -0.67(15) . . . . ?
B3 B1 B2 B7 -37.89(13) . . . . ?
B5 B1 B2 B7 61.92(13) . . . . ?
C27 B1 B2 B6 37.56(9) . . . . ?
B4 B1 B2 B6 -62.93(13) . . . . ?
B3 B1 B2 B6 -100.15(13) . . . . ?
B5 B1 B2 B6 -0.34(13) . . . . ?
C27 B2 B3 B8 -63.99(15) . . . . ?
B1 B2 B3 B8 -101.05(14) . . . . ?
B7 B2 B3 B8 36.69(12) . . . . ?
B6 B2 B3 B8 -1.14(15) . . . . ?
C27 B2 B3 B4 -0.02(18) . . . . ?
B1 B2 B3 B4 -37.09(12) . . . . ?
B7 B2 B3 B4 100.66(16) . . . . ?
B6 B2 B3 B4 62.82(15) . . . . ?
C27 B2 B3 B1 37.07(11) . . . . ?
B7 B2 B3 B1 137.75(14) . . . . ?
B6 B2 B3 B1 99.91(12) . . . . ?
C27 B2 B3 B7 -100.68(13) . . . . ?
B1 B2 B3 B7 -137.75(14) . . . . ?
B6 B2 B3 B7 -37.83(11) . . . . ?
C27 B1 B3 B8 64.70(14) . . . . ?
B2 B1 B3 B8 101.54(13) . . . . ?
B4 B1 B3 B8 -36.89(12) . . . . ?
B5 B1 B3 B8 1.28(14) . . . . ?
C27 B1 B3 B2 -36.84(11) . . . . ?
B4 B1 B3 B2 -138.43(14) . . . . ?
B5 B1 B3 B2 -100.26(12) . . . . ?
C27 B1 B3 B4 101.59(13) . . . . ?
B2 B1 B3 B4 138.43(14) . . . . ?
B5 B1 B3 B4 38.17(11) . . . . ?
C27 B1 B3 B7 0.85(17) . . . . ?
B2 B1 B3 B7 37.69(13) . . . . ?
B4 B1 B3 B7 -100.74(16) . . . . ?
B5 B1 B3 B7 -62.57(15) . . . . ?
C27 B1 B4 B5 37.40(10) . . . . ?
B2 B1 B4 B5 99.40(11) . . . . ?
B3 B1 B4 B5 136.55(12) . . . . ?
C27 B1 B4 B9 0.85(15) . . . . ?
B2 B1 B4 B9 62.86(14) . . . . ?
B3 B1 B4 B9 100.00(13) . . . . ?
B5 B1 B4 B9 -36.55(11) . . . . ?
C27 B1 B4 B3 -99.15(12) . . . . ?
B2 B1 B4 B3 -37.15(11) . . . . ?
B5 B1 B4 B3 -136.55(12) . . . . ?
C27 B1 B4 B8 -62.71(15) . . . . ?
B2 B1 B4 B8 -0.70(16) . . . . ?
B3 B1 B4 B8 36.44(13) . . . . ?
B5 B1 B4 B8 -100.11(14) . . . . ?
B8 B3 B4 B5 100.20(13) . . . . ?
B2 B3 B4 B5 -1.83(18) . . . . ?
B1 B3 B4 B5 -38.92(11) . . . . ?
B7 B3 B4 B5 61.59(16) . . . . ?
B8 B3 B4 B9 36.74(11) . . . . ?
B2 B3 B4 B9 -65.30(16) . . . . ?
B1 B3 B4 B9 -102.38(12) . . . . ?
B7 B3 B4 B9 -1.88(15) . . . . ?
B8 B3 B4 B1 139.12(12) . . . . ?
B2 B3 B4 B1 37.08(12) . . . . ?
B7 B3 B4 B1 100.50(12) . . . . ?
B2 B3 B4 B8 -102.04(14) . . . . ?
B1 B3 B4 B8 -139.12(12) . . . . ?
B7 B3 B4 B8 -38.62(11) . . . . ?
C29 C28 B5 C27 106.81(11) . . . . ?
B10 C28 B5 C27 -100.33(12) . . . . ?
B9 C28 B5 C27 -138.74(11) . . . . ?
B6 C28 B5 C27 -32.50(9) . . . . ?
C29 C28 B5 B4 -152.78(12) . . . . ?
B10 C28 B5 B4 0.07(15) . . . . ?
B9 C28 B5 B4 -38.34(12) . . . . ?
B6 C28 B5 B4 67.91(13) . . . . ?
C27 C28 B5 B4 100.40(11) . . . . ?
C29 C28 B5 B9 -114.45(14) . . . . ?
B10 C28 B5 B9 38.41(12) . . . . ?
B6 C28 B5 B9 106.24(12) . . . . ?
C27 C28 B5 B9 138.74(11) . . . . ?
C29 C28 B5 B1 144.01(11) . . . . ?
B10 C28 B5 B1 -63.13(14) . . . . ?
B9 C28 B5 B1 -101.54(12) . . . . ?
B6 C28 B5 B1 4.71(13) . . . . ?
C27 C28 B5 B1 37.20(9) . . . . ?
C10 C27 B5 C28 -101.30(11) . . . . ?
B2 C27 B5 C28 97.32(11) . . . . ?
B1 C27 B5 C28 137.21(10) . . . . ?
B6 C27 B5 C28 31.05(9) . . . . ?
C10 C27 B5 B4 158.32(11) . . . . ?
B2 C27 B5 B4 -3.05(14) . . . . ?
B1 C27 B5 B4 36.83(11) . . . . ?
B6 C27 B5 B4 -69.32(13) . . . . ?
C28 C27 B5 B4 -100.37(11) . . . . ?
C10 C27 B5 B9 -138.07(12) . . . . ?
B2 C27 B5 B9 60.56(14) . . . . ?
B1 C27 B5 B9 100.44(12) . . . . ?
B6 C27 B5 B9 -5.72(14) . . . . ?
C28 C27 B5 B9 -36.77(10) . . . . ?
C10 C27 B5 B1 121.49(12) . . . . ?
B2 C27 B5 B1 -39.88(11) . . . . ?
B6 C27 B5 B1 -106.16(11) . . . . ?
C28 C27 B5 B1 -137.21(10) . . . . ?
B9 B4 B5 C28 37.62(11) . . . . ?
B1 B4 B5 C28 -101.97(11) . . . . ?
B3 B4 B5 C28 -63.27(16) . . . . ?
B8 B4 B5 C28 -0.50(16) . . . . ?
B9 B4 B5 C27 103.81(11) . . . . ?
B1 B4 B5 C27 -35.78(10) . . . . ?
B3 B4 B5 C27 2.92(16) . . . . ?
B8 B4 B5 C27 65.69(15) . . . . ?
B1 B4 B5 B9 -139.59(11) . . . . ?
B3 B4 B5 B9 -100.89(14) . . . . ?
B8 B4 B5 B9 -38.11(13) . . . . ?
B9 B4 B5 B1 139.59(11) . . . . ?
B3 B4 B5 B1 38.70(12) . . . . ?
B8 B4 B5 B1 101.48(14) . . . . ?
C27 B1 B5 C28 -39.67(9) . . . . ?
B2 B1 B5 C28 -2.60(13) . . . . ?
B4 B1 B5 C28 98.74(11) . . . . ?
B3 B1 B5 C28 60.27(12) . . . . ?
B2 B1 B5 C27 37.07(9) . . . . ?
B4 B1 B5 C27 138.42(11) . . . . ?
B3 B1 B5 C27 99.94(11) . . . . ?
C27 B1 B5 B4 -138.42(11) . . . . ?
B2 B1 B5 B4 -101.35(12) . . . . ?
B3 B1 B5 B4 -38.48(10) . . . . ?
C27 B1 B5 B9 -101.91(11) . . . . ?
B2 B1 B5 B9 -64.84(13) . . . . ?
B4 B1 B5 B9 36.51(10) . . . . ?
B3 B1 B5 B9 -1.97(13) . . . . ?
C29 C28 B6 C27 -107.05(11) . . . . ?
B10 C28 B6 C27 139.00(11) . . . . ?
B9 C28 B6 C27 100.57(11) . . . . ?
B5 C28 B6 C27 32.74(9) . . . . ?
C29 C28 B6 B7 152.36(12) . . . . ?
B10 C28 B6 B7 38.40(12) . . . . ?
B9 C28 B6 B7 -0.03(15) . . . . ?
B5 C28 B6 B7 -67.85(13) . . . . ?
C27 C28 B6 B7 -100.60(11) . . . . ?
C29 C28 B6 B10 113.95(13) . . . . ?
B9 C28 B6 B10 -38.43(12) . . . . ?
B5 C28 B6 B10 -106.26(12) . . . . ?
C27 C28 B6 B10 -139.00(11) . . . . ?
C29 C28 B6 B2 -144.69(11) . . . . ?
B10 C28 B6 B2 101.35(12) . . . . ?
B9 C28 B6 B2 62.92(13) . . . . ?
B5 C28 B6 B2 -4.90(13) . . . . ?
C27 C28 B6 B2 -37.65(9) . . . . ?
C10 C27 B6 C28 102.81(11) . . . . ?
B2 C27 B6 C28 -136.47(10) . . . . ?
B1 C27 B6 C28 -96.38(11) . . . . ?
B5 C27 B6 C28 -30.85(9) . . . . ?
C10 C27 B6 B7 -157.29(11) . . . . ?
B2 C27 B6 B7 -36.57(11) . . . . ?
B1 C27 B6 B7 3.52(15) . . . . ?
B5 C27 B6 B7 69.06(13) . . . . ?
C28 C27 B6 B7 99.90(12) . . . . ?
C10 C27 B6 B10 139.24(12) . . . . ?
B2 C27 B6 B10 -100.04(13) . . . . ?
B1 C27 B6 B10 -59.95(15) . . . . ?
B5 C27 B6 B10 5.58(14) . . . . ?
C28 C27 B6 B10 36.43(11) . . . . ?
C10 C27 B6 B2 -120.72(12) . . . . ?
B1 C27 B6 B2 40.09(11) . . . . ?
B5 C27 B6 B2 105.62(10) . . . . ?
C28 C27 B6 B2 136.47(10) . . . . ?
C27 B2 B6 C28 40.27(9) . . . . ?
B1 B2 B6 C28 3.14(13) . . . . ?
B3 B2 B6 C28 -60.07(12) . . . . ?
B7 B2 B6 C28 -98.40(11) . . . . ?
B1 B2 B6 C27 -37.13(9) . . . . ?
B3 B2 B6 C27 -100.34(11) . . . . ?
B7 B2 B6 C27 -138.67(11) . . . . ?
C27 B2 B6 B7 138.67(11) . . . . ?
B1 B2 B6 B7 101.54(12) . . . . ?
B3 B2 B6 B7 38.33(11) . . . . ?
C27 B2 B6 B10 102.07(11) . . . . ?
B1 B2 B6 B10 64.93(13) . . . . ?
B3 B2 B6 B10 1.72(14) . . . . ?
B7 B2 B6 B10 -36.61(11) . . . . ?
C28 B6 B7 B10 -37.60(10) . . . . ?
C27 B6 B7 B10 -103.82(11) . . . . ?
B2 B6 B7 B10 -139.33(11) . . . . ?
C28 B6 B7 B2 101.73(11) . . . . ?
C27 B6 B7 B2 35.51(10) . . . . ?
B10 B6 B7 B2 139.33(11) . . . . ?
C28 B6 B7 B3 63.38(16) . . . . ?
C27 B6 B7 B3 -2.84(16) . . . . ?
B10 B6 B7 B3 100.98(14) . . . . ?
B2 B6 B7 B3 -38.35(12) . . . . ?
C28 B6 B7 B8 0.57(16) . . . . ?
C27 B6 B7 B8 -65.65(16) . . . . ?
B10 B6 B7 B8 38.17(13) . . . . ?
B2 B6 B7 B8 -101.17(14) . . . . ?
C27 B2 B7 B6 -36.76(10) . . . . ?
B1 B2 B7 B6 -98.92(11) . . . . ?
B3 B2 B7 B6 -136.83(13) . . . . ?
C27 B2 B7 B10 0.17(15) . . . . ?
B1 B2 B7 B10 -62.00(14) . . . . ?
B3 B2 B7 B10 -99.91(13) . . . . ?
B6 B2 B7 B10 36.92(11) . . . . ?
C27 B2 B7 B3 100.07(12) . . . . ?
B1 B2 B7 B3 37.91(12) . . . . ?
B6 B2 B7 B3 136.83(13) . . . . ?
C27 B2 B7 B8 63.95(15) . . . . ?
B1 B2 B7 B8 1.79(16) . . . . ?
B3 B2 B7 B8 -36.12(13) . . . . ?
B6 B2 B7 B8 100.71(14) . . . . ?
B8 B3 B7 B6 -100.55(14) . . . . ?
B2 B3 B7 B6 38.87(12) . . . . ?
B4 B3 B7 B6 -61.93(16) . . . . ?
B1 B3 B7 B6 1.27(18) . . . . ?
B8 B3 B7 B10 -36.84(11) . . . . ?
B2 B3 B7 B10 102.59(12) . . . . ?
B4 B3 B7 B10 1.78(15) . . . . ?
B1 B3 B7 B10 64.98(16) . . . . ?
B8 B3 B7 B2 -139.42(13) . . . . ?
B4 B3 B7 B2 -100.80(12) . . . . ?
B1 B3 B7 B2 -37.61(12) . . . . ?
B2 B3 B7 B8 139.42(13) . . . . ?
B4 B3 B7 B8 38.62(11) . . . . ?
B1 B3 B7 B8 101.82(14) . . . . ?
B2 B3 B8 B9 63.48(15) . . . . ?
B4 B3 B8 B9 -36.81(11) . . . . ?
B1 B3 B8 B9 -0.12(15) . . . . ?
B7 B3 B8 B9 100.05(13) . . . . ?
B2 B3 B8 B10 0.14(16) . . . . ?
B4 B3 B8 B10 -100.15(13) . . . . ?
B1 B3 B8 B10 -63.46(15) . . . . ?
B7 B3 B8 B10 36.71(11) . . . . ?
B2 B3 B8 B4 100.29(12) . . . . ?
B1 B3 B8 B4 36.69(11) . . . . ?
B7 B3 B8 B4 136.86(12) . . . . ?
B2 B3 B8 B7 -36.57(11) . . . . ?
B4 B3 B8 B7 -136.86(12) . . . . ?
B1 B3 B8 B7 -100.17(12) . . . . ?
B5 B4 B8 B3 -100.58(13) . . . . ?
B9 B4 B8 B3 -138.82(11) . . . . ?
B1 B4 B8 B3 -36.66(11) . . . . ?
B5 B4 B8 B9 38.24(12) . . . . ?
B1 B4 B8 B9 102.16(12) . . . . ?
B3 B4 B8 B9 138.82(11) . . . . ?
B5 B4 B8 B10 0.73(19) . . . . ?
B9 B4 B8 B10 -37.52(13) . . . . ?
B1 B4 B8 B10 64.64(18) . . . . ?
B3 B4 B8 B10 101.30(14) . . . . ?
B5 B4 B8 B7 -62.12(18) . . . . ?
B9 B4 B8 B7 -100.36(14) . . . . ?
B1 B4 B8 B7 1.80(18) . . . . ?
B3 B4 B8 B7 38.46(13) . . . . ?
B6 B7 B8 B3 100.55(13) . . . . ?
B10 B7 B8 B3 138.84(12) . . . . ?
B2 B7 B8 B3 36.22(12) . . . . ?
B6 B7 B8 B9 -0.88(18) . . . . ?
B10 B7 B8 B9 37.41(12) . . . . ?
B2 B7 B8 B9 -65.22(17) . . . . ?
B3 B7 B8 B9 -101.43(14) . . . . ?
B6 B7 B8 B10 -38.29(12) . . . . ?
B2 B7 B8 B10 -102.62(13) . . . . ?
B3 B7 B8 B10 -138.84(12) . . . . ?
B6 B7 B8 B4 62.13(18) . . . . ?
B10 B7 B8 B4 100.41(14) . . . . ?
B2 B7 B8 B4 -2.21(18) . . . . ?
B3 B7 B8 B4 -38.42(13) . . . . ?
C29 C28 B9 B5 107.77(14) . . . . ?
B10 C28 B9 B5 -139.94(13) . . . . ?
B6 C28 B9 B5 -101.55(12) . . . . ?
C27 C28 B9 B5 -37.42(10) . . . . ?
C29 C28 B9 B10 -112.28(15) . . . . ?
B5 C28 B9 B10 139.94(13) . . . . ?
B6 C28 B9 B10 38.40(12) . . . . ?
C27 C28 B9 B10 102.52(12) . . . . ?
C29 C28 B9 B4 145.77(12) . . . . ?
B10 C28 B9 B4 -101.95(14) . . . . ?
B5 C28 B9 B4 38.00(10) . . . . ?
B6 C28 B9 B4 -63.55(14) . . . . ?
C27 C28 B9 B4 0.58(14) . . . . ?
C29 C28 B9 B8 -151.20(13) . . . . ?
B10 C28 B9 B8 -38.92(13) . . . . ?
B5 C28 B9 B8 101.03(14) . . . . ?
B6 C28 B9 B8 -0.52(16) . . . . ?
C27 C28 B9 B8 63.61(14) . . . . ?
C27 B5 B9 C28 38.72(10) . . . . ?
B4 B5 B9 C28 136.70(12) . . . . ?
B1 B5 B9 C28 100.25(11) . . . . ?
C28 B5 B9 B10 -35.03(11) . . . . ?
C27 B5 B9 B10 3.70(16) . . . . ?
B4 B5 B9 B10 101.67(14) . . . . ?
B1 B5 B9 B10 65.23(15) . . . . ?
C28 B5 B9 B4 -136.70(12) . . . . ?
C27 B5 B9 B4 -97.98(12) . . . . ?
B1 B5 B9 B4 -36.45(10) . . . . ?
C28 B5 B9 B8 -98.35(12) . . . . ?
C27 B5 B9 B8 -59.63(14) . . . . ?
B4 B5 B9 B8 38.35(11) . . . . ?
B1 B5 B9 B8 1.91(14) . . . . ?
B5 B4 B9 C28 -37.59(10) . . . . ?
B1 B4 B9 C28 -0.87(15) . . . . ?
B3 B4 B9 C28 62.85(14) . . . . ?
B8 B4 B9 C28 99.47(12) . . . . ?
B1 B4 B9 B5 36.72(10) . . . . ?
B3 B4 B9 B5 100.44(12) . . . . ?
B8 B4 B9 B5 137.06(12) . . . . ?
B5 B4 B9 B10 -99.18(11) . . . . ?
B1 B4 B9 B10 -62.46(14) . . . . ?
B3 B4 B9 B10 1.26(15) . . . . ?
B8 B4 B9 B10 37.88(11) . . . . ?
B5 B4 B9 B8 -137.06(12) . . . . ?
B1 B4 B9 B8 -100.34(13) . . . . ?
B3 B4 B9 B8 -36.62(11) . . . . ?
B3 B8 B9 C28 -62.69(15) . . . . ?
B10 B8 B9 C28 38.16(11) . . . . ?
B4 B8 B9 C28 -99.63(12) . . . . ?
B7 B8 B9 C28 0.85(18) . . . . ?
B3 B8 B9 B5 -1.10(15) . . . . ?
B10 B8 B9 B5 99.76(12) . . . . ?
B4 B8 B9 B5 -38.03(11) . . . . ?
B7 B8 B9 B5 62.44(16) . . . . ?
B3 B8 B9 B10 -100.86(13) . . . . ?
B4 B8 B9 B10 -137.79(13) . . . . ?
B7 B8 B9 B10 -37.32(13) . . . . ?
B3 B8 B9 B4 36.94(11) . . . . ?
B10 B8 B9 B4 137.79(13) . . . . ?
B7 B8 B9 B4 100.47(15) . . . . ?
C29 C28 B10 B7 -144.90(12) . . . . ?
B9 C28 B10 B7 101.73(14) . . . . ?
B5 C28 B10 B7 63.35(14) . . . . ?
B6 C28 B10 B7 -38.19(10) . . . . ?
C27 C28 B10 B7 -1.38(13) . . . . ?
C29 C28 B10 B9 113.37(14) . . . . ?
B5 C28 B10 B9 -38.37(12) . . . . ?
B6 C28 B10 B9 -139.92(13) . . . . ?
C27 C28 B10 B9 -103.11(12) . . . . ?
C29 C28 B10 B6 -106.71(13) . . . . ?
B9 C28 B10 B6 139.92(13) . . . . ?
B5 C28 B10 B6 101.54(12) . . . . ?
C27 C28 B10 B6 36.80(10) . . . . ?
C29 C28 B10 B8 152.12(13) . . . . ?
B9 C28 B10 B8 38.75(13) . . . . ?
B5 C28 B10 B8 0.38(17) . . . . ?
B6 C28 B10 B8 -101.17(14) . . . . ?
C27 C28 B10 B8 -64.36(14) . . . . ?
B6 B7 B10 C28 37.94(10) . . . . ?
B2 B7 B10 C28 0.78(15) . . . . ?
B3 B7 B10 C28 -62.67(14) . . . . ?
B8 B7 B10 C28 -99.27(12) . . . . ?
B6 B7 B10 B9 99.60(11) . . . . ?
B2 B7 B10 B9 62.44(14) . . . . ?
B3 B7 B10 B9 -1.01(14) . . . . ?
B8 B7 B10 B9 -37.61(11) . . . . ?
B2 B7 B10 B6 -37.17(10) . . . . ?
B3 B7 B10 B6 -100.61(12) . . . . ?
B8 B7 B10 B6 -137.22(12) . . . . ?
B6 B7 B10 B8 137.22(12) . . . . ?
B2 B7 B10 B8 100.05(13) . . . . ?
B3 B7 B10 B8 36.60(11) . . . . ?
B5 B9 B10 C28 35.09(11) . . . . ?
B4 B9 B10 C28 97.95(12) . . . . ?
B8 B9 B10 C28 135.88(14) . . . . ?
C28 B9 B10 B7 -98.10(12) . . . . ?
B5 B9 B10 B7 -63.01(15) . . . . ?
B4 B9 B10 B7 -0.16(14) . . . . ?
B8 B9 B10 B7 37.78(12) . . . . ?
C28 B9 B10 B6 -35.29(11) . . . . ?
B5 B9 B10 B6 -0.20(17) . . . . ?
B4 B9 B10 B6 62.65(15) . . . . ?
B8 B9 B10 B6 100.59(15) . . . . ?
C28 B9 B10 B8 -135.88(14) . . . . ?
B5 B9 B10 B8 -100.79(15) . . . . ?
B4 B9 B10 B8 -37.94(12) . . . . ?
C27 B6 B10 C28 -38.54(10) . . . . ?
B7 B6 B10 C28 -136.43(12) . . . . ?
B2 B6 B10 C28 -99.88(11) . . . . ?
C28 B6 B10 B7 136.43(12) . . . . ?
C27 B6 B10 B7 97.90(12) . . . . ?
B2 B6 B10 B7 36.56(10) . . . . ?
C28 B6 B10 B9 35.15(11) . . . . ?
C27 B6 B10 B9 -3.39(16) . . . . ?
B7 B6 B10 B9 -101.28(14) . . . . ?
B2 B6 B10 B9 -64.73(15) . . . . ?
C28 B6 B10 B8 98.23(12) . . . . ?
C27 B6 B10 B8 59.69(14) . . . . ?
B7 B6 B10 B8 -38.21(11) . . . . ?
B2 B6 B10 B8 -1.65(14) . . . . ?
B3 B8 B10 C28 62.79(15) . . . . ?
B9 B8 B10 C28 -38.17(12) . . . . ?
B4 B8 B10 C28 -0.67(18) . . . . ?
B7 B8 B10 C28 99.73(13) . . . . ?
B3 B8 B10 B7 -36.94(12) . . . . ?
B9 B8 B10 B7 -137.90(13) . . . . ?
B4 B8 B10 B7 -100.40(15) . . . . ?
B3 B8 B10 B9 100.97(13) . . . . ?
B4 B8 B10 B9 37.50(13) . . . . ?
B7 B8 B10 B9 137.90(13) . . . . ?
B3 B8 B10 B6 0.93(16) . . . . ?
B9 B8 B10 B6 -100.03(12) . . . . ?
B4 B8 B10 B6 -62.53(17) . . . . ?
B7 B8 B10 B6 37.87(11) . . . . ?

_refine_diff_density_max         0.306
_refine_diff_density_min         -0.212
_refine_diff_density_rms         0.037

_shelxl_version_number           2013-4

