# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

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

data_mPC
_audit_block_doi                 10.5517/ccdc.csd.cc28xtz0
_database_code_depnum_ccdc_archive 'CCDC 2113083'
loop_
_audit_author_name
_audit_author_address
'Kang Mun Lee'
;Kangwon National University
South Korea
;
_audit_update_record             
;
2021-12-06 deposited with the CCDC.	2021-12-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H36 B10 N2 O'
_chemical_formula_weight         620.77

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_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'

_cell_length_a                   17.1475(6)
_cell_length_b                   11.1715(4)
_cell_length_c                   17.1764(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3290.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    32339
_cell_measurement_theta_min      2.478
_cell_measurement_theta_max      28.287

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_F_000             1296
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.312
_exptl_crystal_size_mid          0.307
_exptl_crystal_size_min          0.174
_exptl_absorpt_coefficient_mu    0.070
_shelx_estimated_absorpt_T_min   0.979
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.978
_exptl_absorpt_correction_T_max  0.988
_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 APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32339
_diffrn_reflns_av_unetI/netI     0.0465
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.478
_diffrn_reflns_theta_max         28.287
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.859
_diffrn_reflns_point_group_measured_fraction_full 0.902
_reflns_number_total             7017
_reflns_number_gt                6244
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.684
_reflns_Friedel_fraction_max     0.721
_reflns_Friedel_fraction_full    0.810

_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0464P)²+0.5238P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2294 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.2(7)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7017
_refine_ls_number_parameters     446
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0390
_refine_ls_wR_factor_ref         0.0979
_refine_ls_wR_factor_gt          0.0895
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.78408(12) 0.94969(18) 0.52752(12) 0.0227(4) Uani 1 1 d . . . . .
C2 C 0.81233(11) 0.80225(18) 0.51906(12) 0.0212(4) Uani 1 1 d . . . . .
C3 C 0.77344(11) 0.72473(17) 0.45893(12) 0.0204(4) Uani 1 1 d . . . . .
C4 C 0.71972(12) 0.63810(19) 0.48261(12) 0.0226(4) Uani 1 1 d . . . . .
H24 H 0.7080 0.6290 0.5363 0.027 Uiso 1 1 calc R U . . .
C5 C 0.68322(12) 0.56507(18) 0.42797(12) 0.0222(4) Uani 1 1 d . . . . .
C6 C 0.69988(13) 0.58080(19) 0.34902(13) 0.0259(4) Uani 1 1 d . . . . .
H22 H 0.6740 0.5334 0.3111 0.031 Uiso 1 1 calc R U . . .
C7 C 0.75420(14) 0.6656(2) 0.32591(14) 0.0300(5) Uani 1 1 d . . . . .
H21 H 0.7661 0.6747 0.2722 0.036 Uiso 1 1 calc R U . . .
C8 C 0.79120(13) 0.73695(19) 0.38014(13) 0.0259(4) Uani 1 1 d . . . . .
H20 H 0.8287 0.7943 0.3638 0.031 Uiso 1 1 calc R U . . .
C9 C 0.62557(12) 0.47108(18) 0.44700(12) 0.0233(4) Uani 1 1 d . . . . .
C10 C 0.56623(12) 0.31523(18) 0.50115(13) 0.0231(4) Uani 1 1 d . . . . .
C11 C 0.53259(12) 0.34487(19) 0.43111(13) 0.0233(4) Uani 1 1 d . . . . .
C12 C 0.47022(12) 0.27638(19) 0.39773(13) 0.0252(4) Uani 1 1 d . . . . .
C13 C 0.43867(13) 0.3047(2) 0.32454(14) 0.0302(5) Uani 1 1 d . . . . .
H31 H 0.4567 0.3733 0.2973 0.036 Uiso 1 1 calc R U . . .
C14 C 0.38154(14) 0.2332(2) 0.29206(16) 0.0380(6) Uani 1 1 d . . . . .
H32 H 0.3604 0.2520 0.2424 0.046 Uiso 1 1 calc R U . . .
C15 C 0.35539(14) 0.1338(2) 0.33261(17) 0.0408(6) Uani 1 1 d . . . . .
H33 H 0.3163 0.0844 0.3102 0.049 Uiso 1 1 calc R U . . .
C16 C 0.38494(13) 0.1051(2) 0.40474(16) 0.0357(6) Uani 1 1 d . . . . .
H34 H 0.3653 0.0371 0.4314 0.043 Uiso 1 1 calc R U . . .
C17 C 0.44416(12) 0.1753(2) 0.43998(14) 0.0280(5) Uani 1 1 d . . . . .
C18 C 0.48028(12) 0.14380(19) 0.51433(14) 0.0273(5) Uani 1 1 d . . . . .
C19 C 0.45722(14) 0.0409(2) 0.55557(16) 0.0359(5) Uani 1 1 d . . . . .
H37 H 0.4154 -0.0060 0.5359 0.043 Uiso 1 1 calc R U . . .
C20 C 0.49308(16) 0.0062(2) 0.62315(17) 0.0421(6) Uani 1 1 d . . . . .
H38 H 0.4762 -0.0641 0.6493 0.050 Uiso 1 1 calc R U . . .
C21 C 0.55395(16) 0.0731(2) 0.65348(17) 0.0419(6) Uani 1 1 d . . . . .
H39 H 0.5790 0.0484 0.7001 0.050 Uiso 1 1 calc R U . . .
C22 C 0.57815(15) 0.1757(2) 0.61595(15) 0.0353(5) Uani 1 1 d . . . . .
H40 H 0.6194 0.2219 0.6374 0.042 Uiso 1 1 calc R U . . .
C23 C 0.54243(12) 0.21299(18) 0.54615(13) 0.0266(4) Uani 1 1 d . . . . .
C24 C 0.67782(12) 0.40444(19) 0.57750(12) 0.0234(4) Uani 1 1 d . . . . .
C25 C 0.65235(14) 0.4600(2) 0.64510(14) 0.0316(5) Uani 1 1 d . . . . .
H47 H 0.6023 0.4963 0.6473 0.038 Uiso 1 1 calc R U . . .
C26 C 0.70129(16) 0.4617(2) 0.70970(15) 0.0375(6) Uani 1 1 d . . . . .
H46 H 0.6849 0.5000 0.7563 0.045 Uiso 1 1 calc R U . . .
C27 C 0.77369(15) 0.4077(2) 0.70629(16) 0.0368(6) Uani 1 1 d . . . . .
H45 H 0.8069 0.4093 0.7505 0.044 Uiso 1 1 calc R U . . .
C28 C 0.79793(14) 0.3516(2) 0.63897(15) 0.0344(5) Uani 1 1 d . . . . .
H44 H 0.8475 0.3136 0.6373 0.041 Uiso 1 1 calc R U . . .
C29 C 0.75024(13) 0.3504(2) 0.57369(15) 0.0295(5) Uani 1 1 d . . . . .
H43 H 0.7671 0.3129 0.5270 0.035 Uiso 1 1 calc R U . . .
C30 C 0.72548(13) 0.99607(19) 0.46928(13) 0.0257(4) Uani 1 1 d . . . . .
C31 C 0.74736(15) 1.0885(2) 0.41965(14) 0.0350(5) Uani 1 1 d . . . . .
H14 H 0.7983 1.1215 0.4229 0.042 Uiso 1 1 calc R U . . .
C32 C 0.69467(17) 1.1325(2) 0.36521(16) 0.0433(6) Uani 1 1 d . . . . .
H15 H 0.7095 1.1969 0.3323 0.052 Uiso 1 1 calc R U . . .
C33 C 0.62130(17) 1.0839(3) 0.35838(16) 0.0443(7) Uani 1 1 d . . . . .
H16 H 0.5859 1.1135 0.3205 0.053 Uiso 1 1 calc R U . . .
C34 C 0.59977(15) 0.9916(3) 0.40715(17) 0.0414(6) Uani 1 1 d . . . . .
H17 H 0.5493 0.9573 0.4024 0.050 Uiso 1 1 calc R U . . .
C35 C 0.65107(14) 0.9482(2) 0.46327(15) 0.0329(5) Uani 1 1 d . . . . .
H18 H 0.6351 0.8859 0.4974 0.039 Uiso 1 1 calc R U . . .
N1 N 0.62599(10) 0.39780(15) 0.51134(10) 0.0228(4) Uani 1 1 d . . . . .
N2 N 0.56934(10) 0.44169(15) 0.39767(11) 0.0249(4) Uani 1 1 d . . . . .
B1 B 0.90886(14) 0.7879(2) 0.54121(16) 0.0269(5) Uani 1 1 d . . . . .
H7 H 0.9484 0.7204 0.5136 0.032 Uiso 1 1 calc R U . . .
B2 B 0.87496(14) 0.9151(2) 0.48930(15) 0.0239(5) Uani 1 1 d . . . . .
H6 H 0.8911 0.9315 0.4270 0.029 Uiso 1 1 calc R U . . .
B3 B 0.94140(15) 0.9332(2) 0.56672(16) 0.0298(5) Uani 1 1 d . . . . .
H8 H 1.0031 0.9619 0.5562 0.036 Uiso 1 1 calc R U . . .
B4 B 0.91688(16) 0.8288(2) 0.64135(16) 0.0300(5) Uani 1 1 d . . . . .
H12 H 0.9621 0.7886 0.6805 0.036 Uiso 1 1 calc R U . . .
B5 B 0.83461(15) 0.7458(2) 0.60838(14) 0.0265(5) Uani 1 1 d . . . . .
H52 H 0.8250 0.6502 0.6254 0.032 Uiso 1 1 calc R U . . .
B6 B 0.86217(16) 1.0338(2) 0.55659(15) 0.0281(5) Uani 1 1 d . . . . .
H51 H 0.8711 1.1294 0.5391 0.034 Uiso 1 1 calc R U . . .
B7 B 0.88795(16) 0.9810(2) 0.65039(15) 0.0307(6) Uani 1 1 d . . . . .
H9 H 0.9143 1.0410 0.6955 0.037 Uiso 1 1 calc R U . . .
B8 B 0.82142(16) 0.8656(2) 0.67522(15) 0.0293(5) Uani 1 1 d . . . . .
H10 H 0.8033 0.8491 0.7369 0.035 Uiso 1 1 calc R U . . .
B9 B 0.75549(15) 0.8469(2) 0.59691(14) 0.0253(5) Uani 1 1 d . . . . .
H3 H 0.6934 0.8183 0.6051 0.030 Uiso 1 1 calc R U . . .
B10 B 0.78823(16) 0.9929(2) 0.62320(15) 0.0291(5) Uani 1 1 d . . . . .
H4 H 0.7482 1.0608 0.6498 0.035 Uiso 1 1 calc R U . . .
C50 C 0.5105(2) 0.7243(3) 0.3166(3) 0.0758(11) Uani 1 1 d . . . . .
H2MA H 0.4703 0.7861 0.3110 0.114 Uiso 1 1 calc R U . . .
H2MB H 0.5507 0.7359 0.2768 0.114 Uiso 1 1 calc R U . . .
H2MC H 0.5341 0.7302 0.3684 0.114 Uiso 1 1 calc R U . . .
O51 O 0.47692(12) 0.6124(2) 0.30763(13) 0.0555(6) Uani 1 1 d . . . . .
H1M H 0.513(2) 0.554(4) 0.336(2) 0.083 Uiso 1 1 d . 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 C30 1.510(3) . ?
C1 B6 1.710(3) . ?
C1 B10 1.714(3) . ?
C1 C2 1.723(3) . ?
C1 B9 1.726(3) . ?
C1 B2 1.735(3) . ?
C2 C3 1.504(3) . ?
C2 B5 1.702(3) . ?
C2 B1 1.706(3) . ?
C2 B9 1.728(3) . ?
C2 B2 1.733(3) . ?
C3 C8 1.394(3) . ?
C3 C4 1.397(3) . ?
C4 C5 1.392(3) . ?
C4 H24 0.9500 . ?
C5 C6 1.397(3) . ?
C5 C9 1.479(3) . ?
C6 C7 1.386(3) . ?
C6 H22 0.9500 . ?
C7 C8 1.381(3) . ?
C7 H21 0.9500 . ?
C8 H20 0.9500 . ?
C9 N2 1.325(3) . ?
C9 N1 1.375(3) . ?
C10 C11 1.375(3) . ?
C10 N1 1.390(3) . ?
C10 C23 1.438(3) . ?
C11 N2 1.377(3) . ?
C11 C12 1.435(3) . ?
C12 C13 1.405(3) . ?
C12 C17 1.415(3) . ?
C13 C14 1.382(3) . ?
C13 H31 0.9500 . ?
C14 C15 1.386(4) . ?
C14 H32 0.9500 . ?
C15 C16 1.376(4) . ?
C15 H33 0.9500 . ?
C16 C17 1.418(3) . ?
C16 H34 0.9500 . ?
C17 C18 1.462(3) . ?
C18 C19 1.407(3) . ?
C18 C23 1.425(3) . ?
C19 C20 1.370(4) . ?
C19 H37 0.9500 . ?
C20 C21 1.386(4) . ?
C20 H38 0.9500 . ?
C21 C22 1.379(3) . ?
C21 H39 0.9500 . ?
C22 C23 1.409(3) . ?
C22 H40 0.9500 . ?
C24 C29 1.382(3) . ?
C24 C25 1.387(3) . ?
C24 N1 1.445(3) . ?
C25 C26 1.391(3) . ?
C25 H47 0.9500 . ?
C26 C27 1.381(4) . ?
C26 H46 0.9500 . ?
C27 C28 1.379(4) . ?
C27 H45 0.9500 . ?
C28 C29 1.388(3) . ?
C28 H44 0.9500 . ?
C29 H43 0.9500 . ?
C30 C35 1.387(3) . ?
C30 C31 1.390(3) . ?
C31 C32 1.390(4) . ?
C31 H14 0.9500 . ?
C32 C33 1.375(4) . ?
C32 H15 0.9500 . ?
C33 C34 1.378(4) . ?
C33 H16 0.9500 . ?
C34 C35 1.392(4) . ?
C34 H17 0.9500 . ?
C35 H18 0.9500 . ?
B1 B3 1.771(4) . ?
B1 B2 1.775(4) . ?
B1 B5 1.781(4) . ?
B1 B4 1.785(4) . ?
B1 H7 1.1200 . ?
B2 B3 1.763(4) . ?
B2 B6 1.773(4) . ?
B2 H6 1.1200 . ?
B3 B6 1.772(4) . ?
B3 B4 1.783(4) . ?
B3 B7 1.786(4) . ?
B3 H8 1.1200 . ?
B4 B7 1.778(4) . ?
B4 B5 1.781(3) . ?
B4 B8 1.785(4) . ?
B4 H12 1.1200 . ?
B5 B9 1.776(4) . ?
B5 B8 1.777(4) . ?
B5 H52 1.1200 . ?
B6 B10 1.768(4) . ?
B6 B7 1.772(4) . ?
B6 H51 1.1200 . ?
B7 B8 1.774(4) . ?
B7 B10 1.777(4) . ?
B7 H9 1.1200 . ?
B8 B9 1.769(4) . ?
B8 B10 1.774(4) . ?
B8 H10 1.1200 . ?
B9 B10 1.783(4) . ?
B9 H3 1.1200 . ?
B10 H4 1.1200 . ?
C50 O51 1.385(4) . ?
C50 H2MA 0.9800 . ?
C50 H2MB 0.9800 . ?
C50 H2MC 0.9800 . ?
O51 H1M 1.02(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
C30 C1 B6 121.74(17) . . ?
C30 C1 B10 124.49(18) . . ?
B6 C1 B10 62.15(14) . . ?
C30 C1 C2 117.34(16) . . ?
B6 C1 C2 109.25(16) . . ?
B10 C1 C2 109.78(16) . . ?
C30 C1 B9 119.79(17) . . ?
B6 C1 B9 112.72(17) . . ?
B10 C1 B9 62.43(14) . . ?
C2 C1 B9 60.15(13) . . ?
C30 C1 B2 115.07(17) . . ?
B6 C1 B2 61.94(14) . . ?
B10 C1 B2 112.85(17) . . ?
C2 C1 B2 60.17(12) . . ?
B9 C1 B2 111.62(16) . . ?
C3 C2 B5 120.35(17) . . ?
C3 C2 B1 121.97(17) . . ?
B5 C2 B1 63.03(14) . . ?
C3 C2 C1 118.93(16) . . ?
B5 C2 C1 109.94(16) . . ?
B1 C2 C1 110.09(16) . . ?
C3 C2 B9 116.59(17) . . ?
B5 C2 B9 62.37(14) . . ?
B1 C2 B9 113.69(17) . . ?
C1 C2 B9 60.00(13) . . ?
C3 C2 B2 119.41(17) . . ?
B5 C2 B2 113.34(16) . . ?
B1 C2 B2 62.14(13) . . ?
C1 C2 B2 60.25(12) . . ?
B9 C2 B2 111.56(16) . . ?
C8 C3 C4 119.65(18) . . ?
C8 C3 C2 120.90(18) . . ?
C4 C3 C2 119.45(18) . . ?
C5 C4 C3 120.42(19) . . ?
C5 C4 H24 119.8 . . ?
C3 C4 H24 119.8 . . ?
C4 C5 C6 119.3(2) . . ?
C4 C5 C9 124.59(19) . . ?
C6 C5 C9 116.14(19) . . ?
C7 C6 C5 120.1(2) . . ?
C7 C6 H22 120.0 . . ?
C5 C6 H22 120.0 . . ?
C8 C7 C6 120.7(2) . . ?
C8 C7 H21 119.7 . . ?
C6 C7 H21 119.7 . . ?
C7 C8 C3 119.9(2) . . ?
C7 C8 H20 120.1 . . ?
C3 C8 H20 120.1 . . ?
N2 C9 N1 111.72(18) . . ?
N2 C9 C5 121.42(19) . . ?
N1 C9 C5 126.63(18) . . ?
C11 C10 N1 105.06(18) . . ?
C11 C10 C23 122.85(19) . . ?
N1 C10 C23 132.0(2) . . ?
C10 C11 N2 111.22(18) . . ?
C10 C11 C12 122.3(2) . . ?
N2 C11 C12 126.4(2) . . ?
C13 C12 C17 121.1(2) . . ?
C13 C12 C11 121.6(2) . . ?
C17 C12 C11 117.1(2) . . ?
C14 C13 C12 120.3(2) . . ?
C14 C13 H31 119.9 . . ?
C12 C13 H31 119.9 . . ?
C13 C14 C15 119.3(2) . . ?
C13 C14 H32 120.3 . . ?
C15 C14 H32 120.3 . . ?
C16 C15 C14 121.3(2) . . ?
C16 C15 H33 119.3 . . ?
C14 C15 H33 119.3 . . ?
C15 C16 C17 121.3(2) . . ?
C15 C16 H34 119.4 . . ?
C17 C16 H34 119.4 . . ?
C12 C17 C16 116.6(2) . . ?
C12 C17 C18 120.40(19) . . ?
C16 C17 C18 122.9(2) . . ?
C19 C18 C23 117.4(2) . . ?
C19 C18 C17 121.1(2) . . ?
C23 C18 C17 121.41(19) . . ?
C20 C19 C18 122.1(2) . . ?
C20 C19 H37 118.9 . . ?
C18 C19 H37 118.9 . . ?
C19 C20 C21 120.2(2) . . ?
C19 C20 H38 119.9 . . ?
C21 C20 H38 119.9 . . ?
C22 C21 C20 120.0(3) . . ?
C22 C21 H39 120.0 . . ?
C20 C21 H39 120.0 . . ?
C21 C22 C23 120.8(2) . . ?
C21 C22 H40 119.6 . . ?
C23 C22 H40 119.6 . . ?
C22 C23 C18 119.4(2) . . ?
C22 C23 C10 124.6(2) . . ?
C18 C23 C10 115.9(2) . . ?
C29 C24 C25 121.2(2) . . ?
C29 C24 N1 119.54(19) . . ?
C25 C24 N1 119.20(19) . . ?
C24 C25 C26 118.9(2) . . ?
C24 C25 H47 120.5 . . ?
C26 C25 H47 120.5 . . ?
C27 C26 C25 120.2(2) . . ?
C27 C26 H46 119.9 . . ?
C25 C26 H46 119.9 . . ?
C28 C27 C26 120.3(2) . . ?
C28 C27 H45 119.8 . . ?
C26 C27 H45 119.8 . . ?
C27 C28 C29 120.3(2) . . ?
C27 C28 H44 119.9 . . ?
C29 C28 H44 119.9 . . ?
C24 C29 C28 119.1(2) . . ?
C24 C29 H43 120.4 . . ?
C28 C29 H43 120.4 . . ?
C35 C30 C31 119.3(2) . . ?
C35 C30 C1 122.0(2) . . ?
C31 C30 C1 118.8(2) . . ?
C32 C31 C30 120.0(2) . . ?
C32 C31 H14 120.0 . . ?
C30 C31 H14 120.0 . . ?
C33 C32 C31 120.8(3) . . ?
C33 C32 H15 119.6 . . ?
C31 C32 H15 119.6 . . ?
C32 C33 C34 119.2(2) . . ?
C32 C33 H16 120.4 . . ?
C34 C33 H16 120.4 . . ?
C33 C34 C35 120.8(3) . . ?
C33 C34 H17 119.6 . . ?
C35 C34 H17 119.6 . . ?
C30 C35 C34 119.9(2) . . ?
C30 C35 H18 120.1 . . ?
C34 C35 H18 120.1 . . ?
C9 N1 C10 106.86(17) . . ?
C9 N1 C24 127.21(17) . . ?
C10 N1 C24 125.93(18) . . ?
C9 N2 C11 105.14(18) . . ?
C2 B1 B3 105.97(17) . . ?
C2 B1 B2 59.69(13) . . ?
B3 B1 B2 59.62(14) . . ?
C2 B1 B5 58.38(13) . . ?
B3 B1 B5 107.87(18) . . ?
B2 B1 B5 107.62(17) . . ?
C2 B1 B4 105.41(18) . . ?
B3 B1 B4 60.18(15) . . ?
B2 B1 B4 107.73(18) . . ?
B5 B1 B4 59.91(14) . . ?
C2 B1 H7 123.8 . . ?
B3 B1 H7 122.1 . . ?
B2 B1 H7 121.6 . . ?
B5 B1 H7 122.0 . . ?
B4 B1 H7 122.3 . . ?
C2 B2 C1 59.58(12) . . ?
C2 B2 B3 105.14(17) . . ?
C1 B2 B3 105.64(18) . . ?
C2 B2 B6 105.96(17) . . ?
C1 B2 B6 58.36(13) . . ?
B3 B2 B6 60.15(15) . . ?
C2 B2 B1 58.18(13) . . ?
C1 B2 B1 106.40(17) . . ?
B3 B2 B1 60.07(14) . . ?
B6 B2 B1 108.15(18) . . ?
C2 B2 H6 123.6 . . ?
C1 B2 H6 123.2 . . ?
B3 B2 H6 122.8 . . ?
B6 B2 H6 122.1 . . ?
B1 B2 H6 122.0 . . ?
B2 B3 B1 60.31(14) . . ?
B2 B3 B6 60.20(14) . . ?
B1 B3 B6 108.38(17) . . ?
B2 B3 B4 108.37(17) . . ?
B1 B3 B4 60.31(15) . . ?
B6 B3 B4 107.72(19) . . ?
B2 B3 B7 108.04(18) . . ?
B1 B3 B7 108.16(18) . . ?
B6 B3 B7 59.72(15) . . ?
B4 B3 B7 59.74(15) . . ?
B2 B3 H8 121.4 . . ?
B1 B3 H8 121.3 . . ?
B6 B3 H8 121.8 . . ?
B4 B3 H8 121.7 . . ?
B7 B3 H8 121.9 . . ?
B7 B4 B5 107.75(18) . . ?
B7 B4 B3 60.23(15) . . ?
B5 B4 B3 107.37(17) . . ?
B7 B4 B8 59.73(15) . . ?
B5 B4 B8 59.79(14) . . ?
B3 B4 B8 107.48(19) . . ?
B7 B4 B1 107.90(18) . . ?
B5 B4 B1 59.94(14) . . ?
B3 B4 B1 59.51(14) . . ?
B8 B4 B1 107.59(17) . . ?
B7 B4 H12 121.7 . . ?
B5 B4 H12 122.0 . . ?
B3 B4 H12 122.1 . . ?
B8 B4 H12 122.1 . . ?
B1 B4 H12 121.9 . . ?
C2 B5 B9 59.54(13) . . ?
C2 B5 B8 105.96(17) . . ?
B9 B5 B8 59.73(15) . . ?
C2 B5 B4 105.76(17) . . ?
B9 B5 B4 108.01(18) . . ?
B8 B5 B4 60.22(15) . . ?
C2 B5 B1 58.59(13) . . ?
B9 B5 B1 107.82(17) . . ?
B8 B5 B1 108.09(17) . . ?
B4 B5 B1 60.15(15) . . ?
C2 B5 H52 123.8 . . ?
B9 B5 H52 121.6 . . ?
B8 B5 H52 122.1 . . ?
B4 B5 H52 122.0 . . ?
B1 B5 H52 121.7 . . ?
C1 B6 B10 59.03(14) . . ?
C1 B6 B7 106.15(17) . . ?
B10 B6 B7 60.29(15) . . ?
C1 B6 B3 106.29(16) . . ?
B10 B6 B3 108.81(18) . . ?
B7 B6 B3 60.55(15) . . ?
C1 B6 B2 59.71(13) . . ?
B10 B6 B2 108.51(17) . . ?
B7 B6 B2 108.25(18) . . ?
B3 B6 B2 59.64(14) . . ?
C1 B6 H51 123.5 . . ?
B10 B6 H51 121.2 . . ?
B7 B6 H51 121.8 . . ?
B3 B6 H51 121.8 . . ?
B2 B6 H51 121.4 . . ?
B6 B7 B8 107.46(18) . . ?
B6 B7 B10 59.75(15) . . ?
B8 B7 B10 59.92(15) . . ?
B6 B7 B4 107.97(18) . . ?
B8 B7 B4 60.34(15) . . ?
B10 B7 B4 108.47(18) . . ?
B6 B7 B3 59.74(15) . . ?
B8 B7 B3 107.80(18) . . ?
B10 B7 B3 107.73(18) . . ?
B4 B7 B3 60.03(15) . . ?
B6 B7 H9 122.1 . . ?
B8 B7 H9 121.9 . . ?
B10 B7 H9 121.7 . . ?
B4 B7 H9 121.3 . . ?
B3 B7 H9 121.9 . . ?
B9 B8 B10 60.41(14) . . ?
B9 B8 B7 108.27(18) . . ?
B10 B8 B7 60.14(15) . . ?
B9 B8 B5 60.11(14) . . ?
B10 B8 B5 108.60(17) . . ?
B7 B8 B5 108.07(18) . . ?
B9 B8 B4 108.13(17) . . ?
B10 B8 B4 108.32(18) . . ?
B7 B8 B4 59.94(15) . . ?
B5 B8 B4 59.99(14) . . ?
B9 B8 H10 121.5 . . ?
B10 B8 H10 121.3 . . ?
B7 B8 H10 121.7 . . ?
B5 B8 H10 121.6 . . ?
B4 B8 H10 121.7 . . ?
C1 B9 C2 59.85(12) . . ?
C1 B9 B8 105.38(17) . . ?
C2 B9 B8 105.18(17) . . ?
C1 B9 B5 106.42(16) . . ?
C2 B9 B5 58.09(13) . . ?
B8 B9 B5 60.16(15) . . ?
C1 B9 B10 58.47(13) . . ?
C2 B9 B10 106.42(17) . . ?
B8 B9 B10 59.91(15) . . ?
B5 B9 B10 108.24(18) . . ?
C1 B9 H3 123.2 . . ?
C2 B9 H3 123.4 . . ?
B8 B9 H3 123.0 . . ?
B5 B9 H3 122.0 . . ?
B10 B9 H3 121.9 . . ?
C1 B10 B6 58.81(13) . . ?
C1 B10 B8 105.69(17) . . ?
B6 B10 B8 107.65(19) . . ?
C1 B10 B7 105.71(18) . . ?
B6 B10 B7 59.96(15) . . ?
B8 B10 B7 59.94(15) . . ?
C1 B10 B9 59.10(13) . . ?
B6 B10 B9 107.36(17) . . ?
B8 B10 B9 59.67(14) . . ?
B7 B10 B9 107.53(19) . . ?
C1 B10 H4 123.8 . . ?
B6 B10 H4 121.9 . . ?
B8 B10 H4 122.3 . . ?
B7 B10 H4 122.2 . . ?
B9 B10 H4 122.0 . . ?
O51 C50 H2MA 109.5 . . ?
O51 C50 H2MB 109.5 . . ?
H2MA C50 H2MB 109.5 . . ?
O51 C50 H2MC 109.5 . . ?
H2MA C50 H2MC 109.5 . . ?
H2MB C50 H2MC 109.5 . . ?
C50 O51 H1M 105(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
C30 C1 C2 C3 -4.6(3) . . . . ?
B6 C1 C2 C3 -148.51(18) . . . . ?
B10 C1 C2 C3 145.08(18) . . . . ?
B9 C1 C2 C3 105.7(2) . . . . ?
B2 C1 C2 C3 -109.3(2) . . . . ?
C30 C1 C2 B5 -149.19(18) . . . . ?
B6 C1 C2 B5 66.9(2) . . . . ?
B10 C1 C2 B5 0.5(2) . . . . ?
B9 C1 C2 B5 -38.82(16) . . . . ?
B2 C1 C2 B5 106.14(18) . . . . ?
C30 C1 C2 B1 143.21(19) . . . . ?
B6 C1 C2 B1 -0.7(2) . . . . ?
B10 C1 C2 B1 -67.1(2) . . . . ?
B9 C1 C2 B1 -106.43(19) . . . . ?
B2 C1 C2 B1 38.54(17) . . . . ?
C30 C1 C2 B9 -110.4(2) . . . . ?
B6 C1 C2 B9 105.74(18) . . . . ?
B10 C1 C2 B9 39.33(17) . . . . ?
B2 C1 C2 B9 144.96(18) . . . . ?
C30 C1 C2 B2 104.7(2) . . . . ?
B6 C1 C2 B2 -39.22(16) . . . . ?
B10 C1 C2 B2 -105.63(19) . . . . ?
B9 C1 C2 B2 -144.96(18) . . . . ?
B5 C2 C3 C8 -144.5(2) . . . . ?
B1 C2 C3 C8 -69.2(3) . . . . ?
C1 C2 C3 C8 74.7(2) . . . . ?
B9 C2 C3 C8 143.4(2) . . . . ?
B2 C2 C3 C8 4.5(3) . . . . ?
B5 C2 C3 C4 34.5(3) . . . . ?
B1 C2 C3 C4 109.8(2) . . . . ?
C1 C2 C3 C4 -106.4(2) . . . . ?
B9 C2 C3 C4 -37.6(3) . . . . ?
B2 C2 C3 C4 -176.52(17) . . . . ?
C8 C3 C4 C5 -0.8(3) . . . . ?
C2 C3 C4 C5 -179.77(18) . . . . ?
C3 C4 C5 C6 -1.1(3) . . . . ?
C3 C4 C5 C9 -179.91(19) . . . . ?
C4 C5 C6 C7 2.2(3) . . . . ?
C9 C5 C6 C7 -178.94(19) . . . . ?
C5 C6 C7 C8 -1.3(3) . . . . ?
C6 C7 C8 C3 -0.6(3) . . . . ?
C4 C3 C8 C7 1.6(3) . . . . ?
C2 C3 C8 C7 -179.4(2) . . . . ?
C4 C5 C9 N2 149.9(2) . . . . ?
C6 C5 C9 N2 -28.9(3) . . . . ?
C4 C5 C9 N1 -36.1(3) . . . . ?
C6 C5 C9 N1 145.1(2) . . . . ?
N1 C10 C11 N2 0.3(2) . . . . ?
C23 C10 C11 N2 -176.04(18) . . . . ?
N1 C10 C11 C12 177.01(18) . . . . ?
C23 C10 C11 C12 0.7(3) . . . . ?
C10 C11 C12 C13 -177.2(2) . . . . ?
N2 C11 C12 C13 -1.0(3) . . . . ?
C10 C11 C12 C17 -0.2(3) . . . . ?
N2 C11 C12 C17 176.0(2) . . . . ?
C17 C12 C13 C14 -0.4(3) . . . . ?
C11 C12 C13 C14 176.5(2) . . . . ?
C12 C13 C14 C15 0.4(4) . . . . ?
C13 C14 C15 C16 0.3(4) . . . . ?
C14 C15 C16 C17 -0.9(4) . . . . ?
C13 C12 C17 C16 -0.2(3) . . . . ?
C11 C12 C17 C16 -177.21(19) . . . . ?
C13 C12 C17 C18 177.02(19) . . . . ?
C11 C12 C17 C18 0.0(3) . . . . ?
C15 C16 C17 C12 0.8(3) . . . . ?
C15 C16 C17 C18 -176.3(2) . . . . ?
C12 C17 C18 C19 -177.4(2) . . . . ?
C16 C17 C18 C19 -0.4(3) . . . . ?
C12 C17 C18 C23 -0.2(3) . . . . ?
C16 C17 C18 C23 176.8(2) . . . . ?
C23 C18 C19 C20 -0.9(3) . . . . ?
C17 C18 C19 C20 176.4(2) . . . . ?
C18 C19 C20 C21 0.3(4) . . . . ?
C19 C20 C21 C22 0.6(4) . . . . ?
C20 C21 C22 C23 -0.9(4) . . . . ?
C21 C22 C23 C18 0.3(4) . . . . ?
C21 C22 C23 C10 -176.9(2) . . . . ?
C19 C18 C23 C22 0.6(3) . . . . ?
C17 C18 C23 C22 -176.7(2) . . . . ?
C19 C18 C23 C10 178.0(2) . . . . ?
C17 C18 C23 C10 0.7(3) . . . . ?
C11 C10 C23 C22 176.3(2) . . . . ?
N1 C10 C23 C22 1.1(4) . . . . ?
C11 C10 C23 C18 -0.9(3) . . . . ?
N1 C10 C23 C18 -176.1(2) . . . . ?
C29 C24 C25 C26 0.5(4) . . . . ?
N1 C24 C25 C26 177.3(2) . . . . ?
C24 C25 C26 C27 -0.6(4) . . . . ?
C25 C26 C27 C28 -0.1(4) . . . . ?
C26 C27 C28 C29 1.0(4) . . . . ?
C25 C24 C29 C28 0.3(3) . . . . ?
N1 C24 C29 C28 -176.5(2) . . . . ?
C27 C28 C29 C24 -1.0(4) . . . . ?
B6 C1 C30 C35 -159.3(2) . . . . ?
B10 C1 C30 C35 -83.3(3) . . . . ?
C2 C1 C30 C35 61.5(3) . . . . ?
B9 C1 C30 C35 -8.0(3) . . . . ?
B2 C1 C30 C35 129.4(2) . . . . ?
B6 C1 C30 C31 21.5(3) . . . . ?
B10 C1 C30 C31 97.5(3) . . . . ?
C2 C1 C30 C31 -117.6(2) . . . . ?
B9 C1 C30 C31 172.8(2) . . . . ?
B2 C1 C30 C31 -49.7(3) . . . . ?
C35 C30 C31 C32 0.5(4) . . . . ?
C1 C30 C31 C32 179.7(2) . . . . ?
C30 C31 C32 C33 -1.5(4) . . . . ?
C31 C32 C33 C34 1.0(4) . . . . ?
C32 C33 C34 C35 0.5(4) . . . . ?
C31 C30 C35 C34 1.0(3) . . . . ?
C1 C30 C35 C34 -178.2(2) . . . . ?
C33 C34 C35 C30 -1.5(4) . . . . ?
N2 C9 N1 C10 0.8(2) . . . . ?
C5 C9 N1 C10 -173.7(2) . . . . ?
N2 C9 N1 C24 -178.84(19) . . . . ?
C5 C9 N1 C24 6.6(3) . . . . ?
C11 C10 N1 C9 -0.7(2) . . . . ?
C23 C10 N1 C9 175.2(2) . . . . ?
C11 C10 N1 C24 179.03(18) . . . . ?
C23 C10 N1 C24 -5.1(4) . . . . ?
C29 C24 N1 C9 -84.1(3) . . . . ?
C25 C24 N1 C9 99.1(3) . . . . ?
C29 C24 N1 C10 96.3(3) . . . . ?
C25 C24 N1 C10 -80.5(3) . . . . ?
N1 C9 N2 C11 -0.6(2) . . . . ?
C5 C9 N2 C11 174.23(18) . . . . ?
C10 C11 N2 C9 0.2(2) . . . . ?
C12 C11 N2 C9 -176.3(2) . . . . ?
C3 C2 B1 B3 148.01(19) . . . . ?
B5 C2 B1 B3 -101.46(19) . . . . ?
C1 C2 B1 B3 1.3(2) . . . . ?
B9 C2 B1 B3 -63.8(2) . . . . ?
B2 C2 B1 B3 39.05(17) . . . . ?
C3 C2 B1 B2 109.0(2) . . . . ?
B5 C2 B1 B2 -140.51(17) . . . . ?
C1 C2 B1 B2 -37.72(16) . . . . ?
B9 C2 B1 B2 -102.83(18) . . . . ?
C3 C2 B1 B5 -110.5(2) . . . . ?
C1 C2 B1 B5 102.79(17) . . . . ?
B9 C2 B1 B5 37.68(17) . . . . ?
B2 C2 B1 B5 140.51(17) . . . . ?
C3 C2 B1 B4 -149.23(18) . . . . ?
B5 C2 B1 B4 -38.70(16) . . . . ?
C1 C2 B1 B4 64.1(2) . . . . ?
B9 C2 B1 B4 -1.0(2) . . . . ?
B2 C2 B1 B4 101.81(18) . . . . ?
C3 C2 B2 C1 108.51(19) . . . . ?
B5 C2 B2 C1 -100.44(18) . . . . ?
B1 C2 B2 C1 -138.56(18) . . . . ?
B9 C2 B2 C1 -32.32(16) . . . . ?
C3 C2 B2 B3 -152.00(18) . . . . ?
B5 C2 B2 B3 -1.0(2) . . . . ?
B1 C2 B2 B3 -39.07(17) . . . . ?
C1 C2 B2 B3 99.49(18) . . . . ?
B9 C2 B2 B3 67.2(2) . . . . ?
C3 C2 B2 B6 145.31(18) . . . . ?
B5 C2 B2 B6 -63.6(2) . . . . ?
B1 C2 B2 B6 -101.76(19) . . . . ?
C1 C2 B2 B6 36.80(15) . . . . ?
B9 C2 B2 B6 4.5(2) . . . . ?
C3 C2 B2 B1 -112.9(2) . . . . ?
B5 C2 B2 B1 38.12(17) . . . . ?
C1 C2 B2 B1 138.56(18) . . . . ?
B9 C2 B2 B1 106.24(19) . . . . ?
C30 C1 B2 C2 -108.44(19) . . . . ?
B6 C1 B2 C2 137.43(17) . . . . ?
B10 C1 B2 C2 100.47(18) . . . . ?
B9 C1 B2 C2 32.39(16) . . . . ?
C30 C1 B2 B3 152.91(18) . . . . ?
B6 C1 B2 B3 38.78(16) . . . . ?
B10 C1 B2 B3 1.8(2) . . . . ?
C2 C1 B2 B3 -98.64(17) . . . . ?
B9 C1 B2 B3 -66.3(2) . . . . ?
C30 C1 B2 B6 114.13(19) . . . . ?
B10 C1 B2 B6 -36.96(17) . . . . ?
C2 C1 B2 B6 -137.43(17) . . . . ?
B9 C1 B2 B6 -105.04(19) . . . . ?
C30 C1 B2 B1 -144.33(18) . . . . ?
B6 C1 B2 B1 101.54(18) . . . . ?
B10 C1 B2 B1 64.6(2) . . . . ?
C2 C1 B2 B1 -35.89(15) . . . . ?
B9 C1 B2 B1 -3.5(2) . . . . ?
B3 B1 B2 C2 -135.41(19) . . . . ?
B5 B1 B2 C2 -34.62(15) . . . . ?
B4 B1 B2 C2 -97.83(18) . . . . ?
C2 B1 B2 C1 36.51(15) . . . . ?
B3 B1 B2 C1 -98.90(19) . . . . ?
B5 B1 B2 C1 1.9(2) . . . . ?
B4 B1 B2 C1 -61.3(2) . . . . ?
C2 B1 B2 B3 135.41(19) . . . . ?
B5 B1 B2 B3 100.79(19) . . . . ?
B4 B1 B2 B3 37.58(17) . . . . ?
C2 B1 B2 B6 97.88(18) . . . . ?
B3 B1 B2 B6 -37.52(17) . . . . ?
B5 B1 B2 B6 63.3(2) . . . . ?
B4 B1 B2 B6 0.1(2) . . . . ?
C2 B2 B3 B1 38.17(16) . . . . ?
C1 B2 B3 B1 100.20(18) . . . . ?
B6 B2 B3 B1 138.14(19) . . . . ?
C2 B2 B3 B6 -99.97(18) . . . . ?
C1 B2 B3 B6 -37.94(15) . . . . ?
B1 B2 B3 B6 -138.14(19) . . . . ?
C2 B2 B3 B4 0.4(2) . . . . ?
C1 B2 B3 B4 62.4(2) . . . . ?
B6 B2 B3 B4 100.3(2) . . . . ?
B1 B2 B3 B4 -37.80(17) . . . . ?
C2 B2 B3 B7 -62.9(2) . . . . ?
C1 B2 B3 B7 -0.8(2) . . . . ?
B6 B2 B3 B7 37.10(17) . . . . ?
B1 B2 B3 B7 -101.04(19) . . . . ?
C2 B1 B3 B2 -39.08(16) . . . . ?
B5 B1 B3 B2 -100.35(18) . . . . ?
B4 B1 B3 B2 -137.96(19) . . . . ?
C2 B1 B3 B6 -1.5(2) . . . . ?
B2 B1 B3 B6 37.60(17) . . . . ?
B5 B1 B3 B6 -62.7(2) . . . . ?
B4 B1 B3 B6 -100.4(2) . . . . ?
C2 B1 B3 B4 98.89(19) . . . . ?
B2 B1 B3 B4 137.96(19) . . . . ?
B5 B1 B3 B4 37.62(17) . . . . ?
C2 B1 B3 B7 61.8(2) . . . . ?
B2 B1 B3 B7 100.84(19) . . . . ?
B5 B1 B3 B7 0.5(2) . . . . ?
B4 B1 B3 B7 -37.12(17) . . . . ?
B2 B3 B4 B7 -100.6(2) . . . . ?
B1 B3 B4 B7 -138.40(19) . . . . ?
B6 B3 B4 B7 -36.93(17) . . . . ?
B2 B3 B4 B5 0.3(2) . . . . ?
B1 B3 B4 B5 -37.51(17) . . . . ?
B6 B3 B4 B5 64.0(2) . . . . ?
B7 B3 B4 B5 100.9(2) . . . . ?
B2 B3 B4 B8 -62.7(2) . . . . ?
B1 B3 B4 B8 -100.50(18) . . . . ?
B6 B3 B4 B8 1.0(2) . . . . ?
B7 B3 B4 B8 37.90(17) . . . . ?
B2 B3 B4 B1 37.80(17) . . . . ?
B6 B3 B4 B1 101.47(19) . . . . ?
B7 B3 B4 B1 138.40(19) . . . . ?
C2 B1 B4 B7 -62.6(2) . . . . ?
B3 B1 B4 B7 37.27(17) . . . . ?
B2 B1 B4 B7 -0.1(2) . . . . ?
B5 B1 B4 B7 -100.6(2) . . . . ?
C2 B1 B4 B5 37.98(16) . . . . ?
B3 B1 B4 B5 137.82(19) . . . . ?
B2 B1 B4 B5 100.49(18) . . . . ?
C2 B1 B4 B3 -99.85(18) . . . . ?
B2 B1 B4 B3 -37.33(16) . . . . ?
B5 B1 B4 B3 -137.82(19) . . . . ?
C2 B1 B4 B8 0.5(2) . . . . ?
B3 B1 B4 B8 100.3(2) . . . . ?
B2 B1 B4 B8 63.0(2) . . . . ?
B5 B1 B4 B8 -37.51(17) . . . . ?
C3 C2 B5 B9 -106.2(2) . . . . ?
B1 C2 B5 B9 140.82(17) . . . . ?
C1 C2 B5 B9 37.79(15) . . . . ?
B2 C2 B5 B9 103.06(18) . . . . ?
C3 C2 B5 B8 -145.25(18) . . . . ?
B1 C2 B5 B8 101.76(19) . . . . ?
C1 C2 B5 B8 -1.3(2) . . . . ?
B9 C2 B5 B8 -39.06(17) . . . . ?
B2 C2 B5 B8 64.0(2) . . . . ?
C3 C2 B5 B4 151.88(18) . . . . ?
B1 C2 B5 B4 38.89(17) . . . . ?
C1 C2 B5 B4 -64.1(2) . . . . ?
B9 C2 B5 B4 -101.93(19) . . . . ?
B2 C2 B5 B4 1.1(2) . . . . ?
C3 C2 B5 B1 113.0(2) . . . . ?
C1 C2 B5 B1 -103.03(17) . . . . ?
B9 C2 B5 B1 -140.82(17) . . . . ?
B2 C2 B5 B1 -37.76(16) . . . . ?
B7 B4 B5 C2 62.7(2) . . . . ?
B3 B4 B5 C2 -0.8(2) . . . . ?
B8 B4 B5 C2 99.65(19) . . . . ?
B1 B4 B5 C2 -38.15(16) . . . . ?
B7 B4 B5 B9 0.2(2) . . . . ?
B3 B4 B5 B9 -63.3(2) . . . . ?
B8 B4 B5 B9 37.18(16) . . . . ?
B1 B4 B5 B9 -100.63(18) . . . . ?
B7 B4 B5 B8 -36.99(17) . . . . ?
B3 B4 B5 B8 -100.5(2) . . . . ?
B1 B4 B5 B8 -137.81(18) . . . . ?
B7 B4 B5 B1 100.82(19) . . . . ?
B3 B4 B5 B1 37.32(17) . . . . ?
B8 B4 B5 B1 137.81(18) . . . . ?
B3 B1 B5 C2 98.10(18) . . . . ?
B2 B1 B5 C2 35.17(15) . . . . ?
B4 B1 B5 C2 135.84(18) . . . . ?
C2 B1 B5 B9 -34.89(16) . . . . ?
B3 B1 B5 B9 63.2(2) . . . . ?
B2 B1 B5 B9 0.3(2) . . . . ?
B4 B1 B5 B9 100.95(19) . . . . ?
C2 B1 B5 B8 -98.02(19) . . . . ?
B3 B1 B5 B8 0.1(2) . . . . ?
B2 B1 B5 B8 -62.8(2) . . . . ?
B4 B1 B5 B8 37.82(17) . . . . ?
C2 B1 B5 B4 -135.84(18) . . . . ?
B3 B1 B5 B4 -37.74(17) . . . . ?
B2 B1 B5 B4 -100.67(19) . . . . ?
C30 C1 B6 B10 115.2(2) . . . . ?
C2 C1 B6 B10 -102.76(18) . . . . ?
B9 C1 B6 B10 -37.93(17) . . . . ?
B2 C1 B6 B10 -141.20(18) . . . . ?
C30 C1 B6 B7 154.39(19) . . . . ?
B10 C1 B6 B7 39.16(18) . . . . ?
C2 C1 B6 B7 -63.6(2) . . . . ?
B9 C1 B6 B7 1.2(2) . . . . ?
B2 C1 B6 B7 -102.04(19) . . . . ?
C30 C1 B6 B3 -142.27(19) . . . . ?
B10 C1 B6 B3 102.5(2) . . . . ?
C2 C1 B6 B3 -0.3(2) . . . . ?
B9 C1 B6 B3 64.6(2) . . . . ?
B2 C1 B6 B3 -38.70(17) . . . . ?
C30 C1 B6 B2 -103.6(2) . . . . ?
B10 C1 B6 B2 141.20(18) . . . . ?
C2 C1 B6 B2 38.43(15) . . . . ?
B9 C1 B6 B2 103.26(18) . . . . ?
B2 B3 B6 C1 38.73(16) . . . . ?
B1 B3 B6 C1 1.1(2) . . . . ?
B4 B3 B6 C1 -62.7(2) . . . . ?
B7 B3 B6 C1 -99.66(19) . . . . ?
B2 B3 B6 B10 100.90(19) . . . . ?
B1 B3 B6 B10 63.3(2) . . . . ?
B4 B3 B6 B10 -0.5(2) . . . . ?
B7 B3 B6 B10 -37.48(17) . . . . ?
B2 B3 B6 B7 138.38(18) . . . . ?
B1 B3 B6 B7 100.7(2) . . . . ?
B4 B3 B6 B7 36.95(17) . . . . ?
B1 B3 B6 B2 -37.65(17) . . . . ?
B4 B3 B6 B2 -101.44(19) . . . . ?
B7 B3 B6 B2 -138.38(18) . . . . ?
C2 B2 B6 C1 -37.36(15) . . . . ?
B3 B2 B6 C1 -135.94(18) . . . . ?
B1 B2 B6 C1 -98.45(18) . . . . ?
C2 B2 B6 B10 -2.8(2) . . . . ?
C1 B2 B6 B10 34.52(17) . . . . ?
B3 B2 B6 B10 -101.4(2) . . . . ?
B1 B2 B6 B10 -63.9(2) . . . . ?
C2 B2 B6 B7 61.1(2) . . . . ?
C1 B2 B6 B7 98.42(19) . . . . ?
B3 B2 B6 B7 -37.52(17) . . . . ?
B1 B2 B6 B7 0.0(2) . . . . ?
C2 B2 B6 B3 98.58(18) . . . . ?
C1 B2 B6 B3 135.94(18) . . . . ?
B1 B2 B6 B3 37.49(16) . . . . ?
C1 B6 B7 B8 -0.9(2) . . . . ?
B10 B6 B7 B8 37.65(17) . . . . ?
B3 B6 B7 B8 -100.8(2) . . . . ?
B2 B6 B7 B8 -63.7(2) . . . . ?
C1 B6 B7 B10 -38.57(16) . . . . ?
B3 B6 B7 B10 -138.46(18) . . . . ?
B2 B6 B7 B10 -101.34(19) . . . . ?
C1 B6 B7 B4 62.8(2) . . . . ?
B10 B6 B7 B4 101.3(2) . . . . ?
B3 B6 B7 B4 -37.13(17) . . . . ?
B2 B6 B7 B4 0.0(2) . . . . ?
C1 B6 B7 B3 99.89(18) . . . . ?
B10 B6 B7 B3 138.46(18) . . . . ?
B2 B6 B7 B3 37.12(17) . . . . ?
B5 B4 B7 B6 -63.3(2) . . . . ?
B3 B4 B7 B6 37.00(17) . . . . ?
B8 B4 B7 B6 -100.28(19) . . . . ?
B1 B4 B7 B6 0.0(2) . . . . ?
B5 B4 B7 B8 37.02(17) . . . . ?
B3 B4 B7 B8 137.28(18) . . . . ?
B1 B4 B7 B8 100.32(19) . . . . ?
B5 B4 B7 B10 0.0(2) . . . . ?
B3 B4 B7 B10 100.25(19) . . . . ?
B8 B4 B7 B10 -37.03(17) . . . . ?
B1 B4 B7 B10 63.3(2) . . . . ?
B5 B4 B7 B3 -100.26(19) . . . . ?
B8 B4 B7 B3 -137.28(18) . . . . ?
B1 B4 B7 B3 -36.96(17) . . . . ?
B2 B3 B7 B6 -37.31(17) . . . . ?
B1 B3 B7 B6 -101.12(19) . . . . ?
B4 B3 B7 B6 -138.49(18) . . . . ?
B2 B3 B7 B8 62.9(2) . . . . ?
B1 B3 B7 B8 -0.9(2) . . . . ?
B6 B3 B7 B8 100.2(2) . . . . ?
B4 B3 B7 B8 -38.26(17) . . . . ?
B2 B3 B7 B10 -0.3(2) . . . . ?
B1 B3 B7 B10 -64.1(2) . . . . ?
B6 B3 B7 B10 36.97(17) . . . . ?
B4 B3 B7 B10 -101.52(19) . . . . ?
B2 B3 B7 B4 101.17(19) . . . . ?
B1 B3 B7 B4 37.37(17) . . . . ?
B6 B3 B7 B4 138.49(18) . . . . ?
B6 B7 B8 B9 0.3(2) . . . . ?
B10 B7 B8 B9 37.89(17) . . . . ?
B4 B7 B8 B9 -100.81(19) . . . . ?
B3 B7 B8 B9 -62.7(2) . . . . ?
B6 B7 B8 B10 -37.57(17) . . . . ?
B4 B7 B8 B10 -138.70(18) . . . . ?
B3 B7 B8 B10 -100.58(19) . . . . ?
B6 B7 B8 B5 63.9(2) . . . . ?
B10 B7 B8 B5 101.52(19) . . . . ?
B4 B7 B8 B5 -37.18(17) . . . . ?
B3 B7 B8 B5 0.9(2) . . . . ?
B6 B7 B8 B4 101.1(2) . . . . ?
B10 B7 B8 B4 138.70(18) . . . . ?
B3 B7 B8 B4 38.12(17) . . . . ?
C2 B5 B8 B9 38.97(16) . . . . ?
B4 B5 B8 B9 138.28(18) . . . . ?
B1 B5 B8 B9 100.49(18) . . . . ?
C2 B5 B8 B10 1.6(2) . . . . ?
B9 B5 B8 B10 -37.41(17) . . . . ?
B4 B5 B8 B10 100.87(19) . . . . ?
B1 B5 B8 B10 63.1(2) . . . . ?
C2 B5 B8 B7 -62.2(2) . . . . ?
B9 B5 B8 B7 -101.13(19) . . . . ?
B4 B5 B8 B7 37.16(17) . . . . ?
B1 B5 B8 B7 -0.6(2) . . . . ?
C2 B5 B8 B4 -99.31(18) . . . . ?
B9 B5 B8 B4 -138.28(18) . . . . ?
B1 B5 B8 B4 -37.79(17) . . . . ?
B7 B4 B8 B9 101.1(2) . . . . ?
B5 B4 B8 B9 -37.38(17) . . . . ?
B3 B4 B8 B9 62.9(2) . . . . ?
B1 B4 B8 B9 0.2(2) . . . . ?
B7 B4 B8 B10 37.08(16) . . . . ?
B5 B4 B8 B10 -101.35(19) . . . . ?
B3 B4 B8 B10 -1.0(2) . . . . ?
B1 B4 B8 B10 -63.8(2) . . . . ?
B5 B4 B8 B7 -138.43(19) . . . . ?
B3 B4 B8 B7 -38.13(17) . . . . ?
B1 B4 B8 B7 -100.85(19) . . . . ?
B7 B4 B8 B5 138.43(19) . . . . ?
B3 B4 B8 B5 100.31(19) . . . . ?
B1 B4 B8 B5 37.58(16) . . . . ?
C30 C1 B9 C2 106.4(2) . . . . ?
B6 C1 B9 C2 -99.89(18) . . . . ?
B10 C1 B9 C2 -137.72(18) . . . . ?
B2 C1 B9 C2 -32.39(16) . . . . ?
C30 C1 B9 B8 -154.77(18) . . . . ?
B6 C1 B9 B8 -1.0(2) . . . . ?
B10 C1 B9 B8 -38.85(17) . . . . ?
C2 C1 B9 B8 98.87(18) . . . . ?
B2 C1 B9 B8 66.5(2) . . . . ?
C30 C1 B9 B5 142.42(18) . . . . ?
B6 C1 B9 B5 -63.8(2) . . . . ?
B10 C1 B9 B5 -101.66(19) . . . . ?
C2 C1 B9 B5 36.06(15) . . . . ?
B2 C1 B9 B5 3.7(2) . . . . ?
C30 C1 B9 B10 -115.9(2) . . . . ?
B6 C1 B9 B10 37.82(18) . . . . ?
C2 C1 B9 B10 137.72(18) . . . . ?
B2 C1 B9 B10 105.32(19) . . . . ?
C3 C2 B9 C1 -109.62(19) . . . . ?
B5 C2 B9 C1 138.31(17) . . . . ?
B1 C2 B9 C1 100.36(18) . . . . ?
B2 C2 B9 C1 32.41(16) . . . . ?
C3 C2 B9 B8 151.16(18) . . . . ?
B5 C2 B9 B8 39.09(16) . . . . ?
B1 C2 B9 B8 1.1(2) . . . . ?
C1 C2 B9 B8 -99.22(17) . . . . ?
B2 C2 B9 B8 -66.8(2) . . . . ?
C3 C2 B9 B5 112.1(2) . . . . ?
B1 C2 B9 B5 -37.95(17) . . . . ?
C1 C2 B9 B5 -138.31(17) . . . . ?
B2 C2 B9 B5 -105.90(18) . . . . ?
C3 C2 B9 B10 -146.33(18) . . . . ?
B5 C2 B9 B10 101.59(19) . . . . ?
B1 C2 B9 B10 63.6(2) . . . . ?
C1 C2 B9 B10 -36.72(16) . . . . ?
B2 C2 B9 B10 -4.3(2) . . . . ?
B10 B8 B9 C1 38.17(16) . . . . ?
B7 B8 B9 C1 0.4(2) . . . . ?
B5 B8 B9 C1 -100.37(18) . . . . ?
B4 B8 B9 C1 -63.0(2) . . . . ?
B10 B8 B9 C2 100.44(18) . . . . ?
B7 B8 B9 C2 62.7(2) . . . . ?
B5 B8 B9 C2 -38.10(16) . . . . ?
B4 B8 B9 C2 -0.8(2) . . . . ?
B10 B8 B9 B5 138.54(18) . . . . ?
B7 B8 B9 B5 100.8(2) . . . . ?
B4 B8 B9 B5 37.32(17) . . . . ?
B7 B8 B9 B10 -37.77(17) . . . . ?
B5 B8 B9 B10 -138.54(18) . . . . ?
B4 B8 B9 B10 -101.22(19) . . . . ?
C2 B5 B9 C1 -36.84(15) . . . . ?
B8 B5 B9 C1 98.62(18) . . . . ?
B4 B5 B9 C1 61.2(2) . . . . ?
B1 B5 B9 C1 -2.3(2) . . . . ?
B8 B5 B9 C2 135.45(18) . . . . ?
B4 B5 B9 C2 98.06(18) . . . . ?
B1 B5 B9 C2 34.50(15) . . . . ?
C2 B5 B9 B8 -135.45(18) . . . . ?
B4 B5 B9 B8 -37.40(16) . . . . ?
B1 B5 B9 B8 -100.96(18) . . . . ?
C2 B5 B9 B10 -98.36(18) . . . . ?
B8 B5 B9 B10 37.10(17) . . . . ?
B4 B5 B9 B10 -0.3(2) . . . . ?
B1 B5 B9 B10 -63.9(2) . . . . ?
C30 C1 B10 B6 -111.0(2) . . . . ?
C2 C1 B10 B6 101.90(17) . . . . ?
B9 C1 B10 B6 140.23(18) . . . . ?
B2 C1 B10 B6 36.87(17) . . . . ?
C30 C1 B10 B8 147.54(19) . . . . ?
B6 C1 B10 B8 -101.42(19) . . . . ?
C2 C1 B10 B8 0.5(2) . . . . ?
B9 C1 B10 B8 38.81(16) . . . . ?
B2 C1 B10 B8 -64.5(2) . . . . ?
C30 C1 B10 B7 -149.94(19) . . . . ?
B6 C1 B10 B7 -38.91(17) . . . . ?
C2 C1 B10 B7 63.0(2) . . . . ?
B9 C1 B10 B7 101.3(2) . . . . ?
B2 C1 B10 B7 -2.0(2) . . . . ?
C30 C1 B10 B9 108.7(2) . . . . ?
B6 C1 B10 B9 -140.23(18) . . . . ?
C2 C1 B10 B9 -38.33(16) . . . . ?
B2 C1 B10 B9 -103.36(18) . . . . ?
B7 B6 B10 C1 -135.70(18) . . . . ?
B3 B6 B10 C1 -98.11(18) . . . . ?
B2 B6 B10 C1 -34.79(17) . . . . ?
C1 B6 B10 B8 98.00(18) . . . . ?
B7 B6 B10 B8 -37.70(17) . . . . ?
B3 B6 B10 B8 -0.1(2) . . . . ?
B2 B6 B10 B8 63.2(2) . . . . ?
C1 B6 B10 B7 135.70(18) . . . . ?
B3 B6 B10 B7 37.59(17) . . . . ?
B2 B6 B10 B7 100.91(19) . . . . ?
C1 B6 B10 B9 35.11(16) . . . . ?
B7 B6 B10 B9 -100.6(2) . . . . ?
B3 B6 B10 B9 -63.0(2) . . . . ?
B2 B6 B10 B9 0.3(2) . . . . ?
B9 B8 B10 C1 -38.54(16) . . . . ?
B7 B8 B10 C1 99.35(19) . . . . ?
B5 B8 B10 C1 -1.3(2) . . . . ?
B4 B8 B10 C1 62.4(2) . . . . ?
B9 B8 B10 B6 -100.17(18) . . . . ?
B7 B8 B10 B6 37.71(17) . . . . ?
B5 B8 B10 B6 -62.9(2) . . . . ?
B4 B8 B10 B6 0.7(2) . . . . ?
B9 B8 B10 B7 -137.88(19) . . . . ?
B5 B8 B10 B7 -100.6(2) . . . . ?
B4 B8 B10 B7 -36.99(17) . . . . ?
B7 B8 B10 B9 137.88(19) . . . . ?
B5 B8 B10 B9 37.28(17) . . . . ?
B4 B8 B10 B9 100.89(18) . . . . ?
B6 B7 B10 C1 38.36(16) . . . . ?
B8 B7 B10 C1 -99.31(18) . . . . ?
B4 B7 B10 C1 -62.1(2) . . . . ?
B3 B7 B10 C1 1.4(2) . . . . ?
B8 B7 B10 B6 -137.67(18) . . . . ?
B4 B7 B10 B6 -100.5(2) . . . . ?
B3 B7 B10 B6 -36.96(17) . . . . ?
B6 B7 B10 B8 137.67(18) . . . . ?
B4 B7 B10 B8 37.21(17) . . . . ?
B3 B7 B10 B8 100.71(19) . . . . ?
B6 B7 B10 B9 100.29(18) . . . . ?
B8 B7 B10 B9 -37.38(17) . . . . ?
B4 B7 B10 B9 -0.2(2) . . . . ?
B3 B7 B10 B9 63.3(2) . . . . ?
C2 B9 B10 C1 37.33(16) . . . . ?
B8 B9 B10 C1 135.65(18) . . . . ?
B5 B9 B10 C1 98.45(18) . . . . ?
C1 B9 B10 B6 -34.99(16) . . . . ?
C2 B9 B10 B6 2.3(2) . . . . ?
B8 B9 B10 B6 100.7(2) . . . . ?
B5 B9 B10 B6 63.5(2) . . . . ?
C1 B9 B10 B8 -135.65(18) . . . . ?
C2 B9 B10 B8 -98.32(19) . . . . ?
B5 B9 B10 B8 -37.21(17) . . . . ?
C1 B9 B10 B7 -98.16(19) . . . . ?
C2 B9 B10 B7 -60.8(2) . . . . ?
B8 B9 B10 B7 37.50(17) . . . . ?
B5 B9 B10 B7 0.3(2) . . . . ?

_refine_diff_density_max         0.232
_refine_diff_density_min         -0.156
_refine_diff_density_rms         0.036

_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_oPC
_audit_block_doi                 10.5517/ccdc.csd.cc28xv02
_database_code_depnum_ccdc_archive 'CCDC 2113084'
loop_
_audit_author_name
_audit_author_address
'Kang Mun Lee'
;Kangwon National University
South Korea
;
_audit_update_record             
;
2021-09-30 deposited with the CCDC.	2021-12-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H34 B10 Cl2 N2'
_chemical_formula_weight         673.65

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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                   14.133(3)
_cell_length_b                   18.494(4)
_cell_length_c                   13.764(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.15(3)
_cell_angle_gamma                90
_cell_volume                     3488.4(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    34635
_cell_measurement_theta_min      3.051
_cell_measurement_theta_max      27.551

_exptl_crystal_description       platy
_exptl_crystal_colour            transparent
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_F_000             1392
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    0.217
_shelx_estimated_absorpt_T_min   0.972
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.939
_exptl_absorpt_correction_T_max  0.976
_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 APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34635
_diffrn_reflns_av_unetI/netI     0.1696
_diffrn_reflns_av_R_equivalents  0.2162
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.051
_diffrn_reflns_theta_max         27.551
_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             8009
_reflns_number_gt                2826
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0900P)²+0.1626P] 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         8009
_refine_ls_number_parameters     451
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2560
_refine_ls_R_factor_gt           0.0981
_refine_ls_wR_factor_ref         0.2566
_refine_ls_wR_factor_gt          0.1874
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_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 0.4811(3) 0.7909(3) 0.1067(3) 0.0463(12) Uani 1 1 d . . . . .
C2 C 0.3729(3) 0.8054(2) 0.1451(3) 0.0403(11) Uani 1 1 d . . . . .
C3 C 0.3537(3) 0.8806(3) 0.1782(3) 0.0435(11) Uani 1 1 d . . . . .
C4 C 0.2720(3) 0.9229(3) 0.1323(3) 0.0457(12) Uani 1 1 d . . . . .
C5 C 0.2640(3) 0.9928(3) 0.1663(4) 0.0587(14) Uani 1 1 d . . . . .
H5 H 0.2103 1.0208 0.1357 0.070 Uiso 1 1 calc R U . . .
C6 C 0.3337(4) 1.0213(3) 0.2443(4) 0.0678(15) Uani 1 1 d . . . . .
H4 H 0.3280 1.0687 0.2650 0.081 Uiso 1 1 calc R U . . .
C7 C 0.4110(4) 0.9803(3) 0.2910(4) 0.0676(15) Uani 1 1 d . . . . .
H3 H 0.4569 0.9989 0.3456 0.081 Uiso 1 1 calc R U . . .
C8 C 0.4215(3) 0.9116(3) 0.2580(4) 0.0603(14) Uani 1 1 d . . . . .
H2 H 0.4759 0.8847 0.2900 0.072 Uiso 1 1 calc R U . . .
C9 C 0.1882(3) 0.8990(2) 0.0506(4) 0.0444(11) Uani 1 1 d . . . . .
C10 C 0.0356(3) 0.8675(2) -0.0207(3) 0.0442(11) Uani 1 1 d . . . . .
C11 C 0.0918(3) 0.8728(2) -0.0884(3) 0.0398(11) Uani 1 1 d . . . . .
C12 C 0.0518(3) 0.8587(2) -0.1924(3) 0.0412(11) Uani 1 1 d . . . . .
C13 C 0.1073(3) 0.8654(2) -0.2633(4) 0.0519(12) Uani 1 1 d . . . . .
H11 H 0.1724 0.8793 -0.2431 0.062 Uiso 1 1 calc R U . . .
C14 C 0.0663(4) 0.8517(3) -0.3621(4) 0.0577(14) Uani 1 1 d . . . . .
H12 H 0.1033 0.8572 -0.4090 0.069 Uiso 1 1 calc R U . . .
C15 C -0.0292(4) 0.8299(3) -0.3926(4) 0.0621(14) Uani 1 1 d . . . . .
H13 H -0.0562 0.8199 -0.4599 0.075 Uiso 1 1 calc R U . . .
C16 C -0.0852(3) 0.8226(3) -0.3240(4) 0.0587(14) Uani 1 1 d . . . . .
H14 H -0.1500 0.8081 -0.3460 0.070 Uiso 1 1 calc R U . . .
C17 C -0.0469(3) 0.8363(2) -0.2223(4) 0.0466(12) Uani 1 1 d . . . . .
C18 C -0.1041(3) 0.8290(2) -0.1472(4) 0.0498(12) Uani 1 1 d . . . . .
C19 C -0.2013(3) 0.8048(3) -0.1749(4) 0.0671(15) Uani 1 1 d . . . . .
H21 H -0.2290 0.7930 -0.2414 0.081 Uiso 1 1 calc R U . . .
C20 C -0.2560(4) 0.7982(3) -0.1055(5) 0.0739(17) Uani 1 1 d . . . . .
H20 H -0.3198 0.7814 -0.1260 0.089 Uiso 1 1 calc R U . . .
C21 C -0.2192(3) 0.8156(3) -0.0073(4) 0.0689(16) Uani 1 1 d . . . . .
H19 H -0.2577 0.8119 0.0384 0.083 Uiso 1 1 calc R U . . .
C22 C -0.1236(3) 0.8389(3) 0.0231(4) 0.0551(13) Uani 1 1 d . . . . .
H18 H -0.0978 0.8508 0.0899 0.066 Uiso 1 1 calc R U . . .
C23 C -0.0652(3) 0.8448(2) -0.0451(4) 0.0458(11) Uani 1 1 d . . . . .
C24 C 0.0767(3) 0.8898(2) 0.1673(3) 0.0429(11) Uani 1 1 d . . . . .
C25 C 0.0321(4) 0.9508(3) 0.1914(4) 0.0667(15) Uani 1 1 d . . . . .
H23 H 0.0176 0.9891 0.1465 0.080 Uiso 1 1 calc R U . . .
C26 C 0.0092(4) 0.9546(3) 0.2827(4) 0.0744(17) Uani 1 1 d . . . . .
H24 H -0.0214 0.9956 0.2994 0.089 Uiso 1 1 calc R U . . .
C27 C 0.0312(4) 0.8983(3) 0.3494(4) 0.0756(17) Uani 1 1 d . . . . .
H25 H 0.0154 0.9011 0.4110 0.091 Uiso 1 1 calc R U . . .
C28 C 0.0760(3) 0.8387(3) 0.3252(4) 0.0615(14) Uani 1 1 d . . . . .
H26 H 0.0906 0.8005 0.3703 0.074 Uiso 1 1 calc R U . . .
C29 C 0.1001(3) 0.8343(3) 0.2341(4) 0.0524(13) Uani 1 1 d . . . . .
H27 H 0.1321 0.7937 0.2184 0.063 Uiso 1 1 calc R U . . .
C30 C 0.5493(3) 0.8525(3) 0.1061(4) 0.0531(13) Uani 1 1 d . . . . .
C31 C 0.5403(4) 0.8949(3) 0.0217(4) 0.0699(16) Uani 1 1 d . . . . .
H35 H 0.4900 0.8865 -0.0348 0.084 Uiso 1 1 calc R U . . .
C32 C 0.6062(5) 0.9498(4) 0.0217(6) 0.094(2) Uani 1 1 d . . . . .
H34 H 0.6002 0.9782 -0.0353 0.112 Uiso 1 1 calc R U . . .
C33 C 0.6804(6) 0.9631(4) 0.1041(8) 0.112(3) Uani 1 1 d . . . . .
H33 H 0.7221 1.0019 0.1042 0.134 Uiso 1 1 calc R U . . .
C34 C 0.6935(5) 0.9196(5) 0.1865(6) 0.112(3) Uani 1 1 d . . . . .
H32 H 0.7461 0.9268 0.2413 0.134 Uiso 1 1 calc R U . . .
C35 C 0.6277(4) 0.8648(4) 0.1873(4) 0.086(2) Uani 1 1 d . . . . .
H31 H 0.6360 0.8354 0.2436 0.103 Uiso 1 1 calc R U . . .
N1 N 0.0991(2) 0.88521(19) 0.0713(3) 0.0445(9) Uani 1 1 d . . . . .
N2 N 0.1850(2) 0.89429(19) -0.0447(3) 0.0452(9) Uani 1 1 d . . . . .
B1 B 0.2857(4) 0.7486(3) 0.0801(4) 0.0468(13) Uani 1 1 d . . . . .
H1 H 0.2075 0.7622 0.0604 0.056 Uiso 1 1 calc R U . . .
B2 B 0.3693(3) 0.7907(3) 0.0202(4) 0.0454(13) Uani 1 1 d . . . . .
H2A H 0.3470 0.8328 -0.0373 0.055 Uiso 1 1 calc R U . . .
B3 B 0.3397(4) 0.6983(3) -0.0017(5) 0.0546(15) Uani 1 1 d . . . . .
H3A H 0.2966 0.6792 -0.0749 0.065 Uiso 1 1 calc R U . . .
B4 B 0.3281(4) 0.6602(3) 0.1129(5) 0.0548(16) Uani 1 1 d . . . . .
H4A H 0.2774 0.6154 0.1148 0.066 Uiso 1 1 calc R U . . .
B5 B 0.3481(4) 0.7289(3) 0.2044(4) 0.0501(14) Uani 1 1 d . . . . .
H5A H 0.3115 0.7298 0.2663 0.060 Uiso 1 1 calc R U . . .
B6 B 0.4623(4) 0.7263(3) 0.0164(4) 0.0479(14) Uani 1 1 d . . . . .
H6 H 0.4998 0.7259 -0.0448 0.058 Uiso 1 1 calc R U . . .
B7 B 0.4352(4) 0.6463(3) 0.0727(4) 0.0559(16) Uani 1 1 d . . . . .
H7 H 0.4543 0.5929 0.0478 0.067 Uiso 1 1 calc R U . . .
B8 B 0.4417(4) 0.6658(3) 0.2005(5) 0.0545(15) Uani 1 1 d . . . . .
H8 H 0.4657 0.6253 0.2600 0.065 Uiso 1 1 calc R U . . .
B9 B 0.4698(3) 0.7578(3) 0.2198(4) 0.0460(13) Uani 1 1 d . . . . .
H9 H 0.5125 0.7792 0.2917 0.055 Uiso 1 1 calc R U . . .
B10 B 0.5245(4) 0.7059(3) 0.1408(4) 0.0529(15) Uani 1 1 d . . . . .
H10 H 0.6025 0.6919 0.1614 0.063 Uiso 1 1 calc R U . . .
C51 C 0.7608(5) 0.9740(4) 0.5264(6) 0.114(2) Uani 1 1 d . . . . .
H51A H 0.7282 1.0204 0.5230 0.137 Uiso 1 1 calc R U . . .
H51B H 0.7970 0.9664 0.5952 0.137 Uiso 1 1 calc R U . . .
Cl51 Cl 0.83983(13) 0.97602(11) 0.45189(15) 0.1138(7) Uani 1 1 d . . . . .
Cl52 Cl 0.67191(16) 0.90498(15) 0.49198(18) 0.1563(10) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C30 1.494(6) . ?
C1 B6 1.697(7) . ?
C1 B10 1.710(7) . ?
C1 B9 1.716(6) . ?
C1 B2 1.731(6) . ?
C1 C2 1.757(5) . ?
C2 C3 1.507(6) . ?
C2 B1 1.698(6) . ?
C2 B5 1.713(7) . ?
C2 B2 1.729(6) . ?
C2 B9 1.738(6) . ?
C3 C8 1.393(6) . ?
C3 C4 1.410(6) . ?
C4 C5 1.389(6) . ?
C4 C9 1.487(6) . ?
C5 C6 1.373(7) . ?
C6 C7 1.356(7) . ?
C7 C8 1.370(6) . ?
C9 N2 1.304(5) . ?
C9 N1 1.381(5) . ?
C10 C11 1.368(5) . ?
C10 N1 1.401(5) . ?
C10 C23 1.443(6) . ?
C11 N2 1.367(5) . ?
C11 C12 1.428(6) . ?
C12 C13 1.399(6) . ?
C12 C17 1.417(6) . ?
C13 C14 1.365(6) . ?
C14 C15 1.372(6) . ?
C15 C16 1.380(6) . ?
C16 C17 1.396(6) . ?
C17 C18 1.466(6) . ?
C18 C19 1.405(6) . ?
C18 C23 1.409(6) . ?
C19 C20 1.373(6) . ?
C20 C21 1.362(7) . ?
C21 C22 1.381(6) . ?
C22 C23 1.398(6) . ?
C24 C29 1.364(6) . ?
C24 C25 1.373(6) . ?
C24 N1 1.434(5) . ?
C25 C26 1.374(6) . ?
C26 C27 1.373(7) . ?
C27 C28 1.351(7) . ?
C28 C29 1.380(6) . ?
C30 C31 1.381(6) . ?
C30 C35 1.387(7) . ?
C31 C32 1.378(8) . ?
C32 C33 1.365(9) . ?
C33 C34 1.366(10) . ?
C34 C35 1.376(8) . ?
B1 B4 1.761(8) . ?
B1 B5 1.761(8) . ?
B1 B3 1.771(8) . ?
B1 B2 1.777(7) . ?
B2 B3 1.768(8) . ?
B2 B6 1.783(7) . ?
B3 B7 1.766(8) . ?
B3 B6 1.768(7) . ?
B3 B4 1.770(8) . ?
B4 B7 1.754(7) . ?
B4 B8 1.759(8) . ?
B4 B5 1.762(8) . ?
B5 B9 1.763(7) . ?
B5 B8 1.774(7) . ?
B6 B7 1.755(8) . ?
B6 B10 1.763(7) . ?
B7 B10 1.762(8) . ?
B7 B8 1.775(8) . ?
B8 B10 1.751(8) . ?
B8 B9 1.753(8) . ?
B9 B10 1.764(7) . ?
C51 Cl51 1.691(6) . ?
C51 Cl52 1.772(7) . ?

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
C30 C1 B6 121.2(4) . . ?
C30 C1 B10 121.0(4) . . ?
B6 C1 B10 62.3(3) . . ?
C30 C1 B9 118.8(4) . . ?
B6 C1 B9 112.4(4) . . ?
B10 C1 B9 62.0(3) . . ?
C30 C1 B2 118.6(4) . . ?
B6 C1 B2 62.7(3) . . ?
B10 C1 B2 113.1(4) . . ?
B9 C1 B2 110.6(3) . . ?
C30 C1 C2 119.6(4) . . ?
B6 C1 C2 109.6(3) . . ?
B10 C1 C2 109.8(3) . . ?
B9 C1 C2 60.0(2) . . ?
B2 C1 C2 59.4(2) . . ?
C3 C2 B1 124.7(3) . . ?
C3 C2 B5 123.0(4) . . ?
B1 C2 B5 62.2(3) . . ?
C3 C2 B2 118.9(4) . . ?
B1 C2 B2 62.5(3) . . ?
B5 C2 B2 112.6(4) . . ?
C3 C2 B9 117.5(4) . . ?
B1 C2 B9 111.3(4) . . ?
B5 C2 B9 61.4(3) . . ?
B2 C2 B9 109.6(3) . . ?
C3 C2 C1 117.8(3) . . ?
B1 C2 C1 108.7(3) . . ?
B5 C2 C1 108.1(3) . . ?
B2 C2 C1 59.5(2) . . ?
B9 C2 C1 58.8(2) . . ?
C8 C3 C4 117.1(4) . . ?
C8 C3 C2 118.5(4) . . ?
C4 C3 C2 124.4(4) . . ?
C5 C4 C3 119.5(4) . . ?
C5 C4 C9 114.6(4) . . ?
C3 C4 C9 125.9(4) . . ?
C6 C5 C4 121.2(5) . . ?
C7 C6 C5 119.8(5) . . ?
C6 C7 C8 120.1(5) . . ?
C7 C8 C3 122.3(5) . . ?
N2 C9 N1 112.7(4) . . ?
N2 C9 C4 127.3(4) . . ?
N1 C9 C4 119.8(4) . . ?
C11 C10 N1 104.3(4) . . ?
C11 C10 C23 124.5(4) . . ?
N1 C10 C23 131.1(4) . . ?
N2 C11 C10 112.3(4) . . ?
N2 C11 C12 126.6(4) . . ?
C10 C11 C12 121.1(4) . . ?
C13 C12 C17 120.2(4) . . ?
C13 C12 C11 122.1(4) . . ?
C17 C12 C11 117.7(4) . . ?
C14 C13 C12 120.3(4) . . ?
C13 C14 C15 120.4(5) . . ?
C14 C15 C16 120.4(5) . . ?
C15 C16 C17 121.4(5) . . ?
C16 C17 C12 117.3(4) . . ?
C16 C17 C18 123.0(4) . . ?
C12 C17 C18 119.8(4) . . ?
C19 C18 C23 117.0(4) . . ?
C19 C18 C17 120.6(5) . . ?
C23 C18 C17 122.4(4) . . ?
C20 C19 C18 121.2(5) . . ?
C21 C20 C19 121.7(5) . . ?
C20 C21 C22 118.8(5) . . ?
C21 C22 C23 121.0(5) . . ?
C22 C23 C18 120.1(4) . . ?
C22 C23 C10 125.3(5) . . ?
C18 C23 C10 114.5(4) . . ?
C29 C24 C25 120.3(4) . . ?
C29 C24 N1 120.4(4) . . ?
C25 C24 N1 119.3(4) . . ?
C24 C25 C26 119.2(5) . . ?
C27 C26 C25 120.5(5) . . ?
C28 C27 C26 119.8(5) . . ?
C27 C28 C29 120.4(5) . . ?
C24 C29 C28 119.8(5) . . ?
C31 C30 C35 118.4(5) . . ?
C31 C30 C1 120.8(5) . . ?
C35 C30 C1 120.6(5) . . ?
C32 C31 C30 119.6(6) . . ?
C33 C32 C31 120.9(7) . . ?
C32 C33 C34 120.3(7) . . ?
C33 C34 C35 119.0(7) . . ?
C34 C35 C30 121.5(6) . . ?
C9 N1 C10 105.8(4) . . ?
C9 N1 C24 126.7(4) . . ?
C10 N1 C24 127.5(3) . . ?
C9 N2 C11 104.7(3) . . ?
C2 B1 B4 106.4(4) . . ?
C2 B1 B5 59.3(3) . . ?
B4 B1 B5 60.0(3) . . ?
C2 B1 B3 106.9(3) . . ?
B4 B1 B3 60.2(3) . . ?
B5 B1 B3 108.5(4) . . ?
C2 B1 B2 59.6(3) . . ?
B4 B1 B2 107.6(4) . . ?
B5 B1 B2 108.0(4) . . ?
B3 B1 B2 59.8(3) . . ?
C2 B2 C1 61.1(2) . . ?
C2 B2 B3 105.7(4) . . ?
C1 B2 B3 104.9(4) . . ?
C2 B2 B1 57.9(3) . . ?
C1 B2 B1 106.3(4) . . ?
B3 B2 B1 59.9(3) . . ?
C2 B2 B6 107.0(3) . . ?
C1 B2 B6 57.7(3) . . ?
B3 B2 B6 59.7(3) . . ?
B1 B2 B6 107.4(4) . . ?
B7 B3 B6 59.6(3) . . ?
B7 B3 B2 108.1(4) . . ?
B6 B3 B2 60.6(3) . . ?
B7 B3 B4 59.5(3) . . ?
B6 B3 B4 107.0(4) . . ?
B2 B3 B4 107.6(4) . . ?
B7 B3 B1 107.7(4) . . ?
B6 B3 B1 108.4(4) . . ?
B2 B3 B1 60.3(3) . . ?
B4 B3 B1 59.6(3) . . ?
B7 B4 B8 60.7(3) . . ?
B7 B4 B1 108.7(4) . . ?
B8 B4 B1 108.5(4) . . ?
B7 B4 B5 109.3(4) . . ?
B8 B4 B5 60.5(3) . . ?
B1 B4 B5 60.0(3) . . ?
B7 B4 B3 60.1(3) . . ?
B8 B4 B3 108.6(4) . . ?
B1 B4 B3 60.2(3) . . ?
B5 B4 B3 108.5(4) . . ?
C2 B5 B1 58.5(3) . . ?
C2 B5 B4 105.7(4) . . ?
B1 B5 B4 60.0(3) . . ?
C2 B5 B9 60.0(3) . . ?
B1 B5 B9 107.2(4) . . ?
B4 B5 B9 106.6(4) . . ?
C2 B5 B8 106.8(3) . . ?
B1 B5 B8 107.8(4) . . ?
B4 B5 B8 59.7(3) . . ?
B9 B5 B8 59.4(3) . . ?
C1 B6 B7 106.4(4) . . ?
C1 B6 B10 59.2(3) . . ?
B7 B6 B10 60.1(3) . . ?
C1 B6 B3 106.4(4) . . ?
B7 B6 B3 60.2(3) . . ?
B10 B6 B3 108.2(4) . . ?
C1 B6 B2 59.6(3) . . ?
B7 B6 B2 107.9(4) . . ?
B10 B6 B2 108.1(4) . . ?
B3 B6 B2 59.7(3) . . ?
B4 B7 B6 108.3(4) . . ?
B4 B7 B10 107.6(4) . . ?
B6 B7 B10 60.2(3) . . ?
B4 B7 B3 60.4(3) . . ?
B6 B7 B3 60.3(3) . . ?
B10 B7 B3 108.4(4) . . ?
B4 B7 B8 59.8(3) . . ?
B6 B7 B8 107.6(4) . . ?
B10 B7 B8 59.3(3) . . ?
B3 B7 B8 108.1(4) . . ?
B10 B8 B9 60.5(3) . . ?
B10 B8 B4 107.8(4) . . ?
B9 B8 B4 107.2(4) . . ?
B10 B8 B5 108.9(4) . . ?
B9 B8 B5 60.0(3) . . ?
B4 B8 B5 59.8(3) . . ?
B10 B8 B7 59.9(3) . . ?
B9 B8 B7 107.6(4) . . ?
B4 B8 B7 59.5(3) . . ?
B5 B8 B7 107.8(4) . . ?
C1 B9 C2 61.2(3) . . ?
C1 B9 B8 106.0(4) . . ?
C2 B9 B8 106.6(4) . . ?
C1 B9 B5 107.7(4) . . ?
C2 B9 B5 58.6(3) . . ?
B8 B9 B5 60.6(3) . . ?
C1 B9 B10 58.8(3) . . ?
C2 B9 B10 108.2(4) . . ?
B8 B9 B10 59.7(3) . . ?
B5 B9 B10 108.8(4) . . ?
C1 B10 B8 106.4(4) . . ?
C1 B10 B7 105.5(4) . . ?
B8 B10 B7 60.7(3) . . ?
C1 B10 B6 58.5(3) . . ?
B8 B10 B6 108.3(4) . . ?
B7 B10 B6 59.7(3) . . ?
C1 B10 B9 59.2(3) . . ?
B8 B10 B9 59.8(3) . . ?
B7 B10 B9 107.7(4) . . ?
B6 B10 B9 107.0(4) . . ?
Cl51 C51 Cl52 112.6(4) . . ?

_refine_diff_density_max         0.413
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.058

_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_PC
_audit_block_doi                 10.5517/ccdc.csd.cc28xtxy
_database_code_depnum_ccdc_archive 'CCDC 2113081'
loop_
_audit_author_name
_audit_author_address
'Kang Mun Lee'
;Kangwon National University
South Korea
;
_audit_update_record             
;
2021-09-30 deposited with the CCDC.	2021-12-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H28 B10 N2'
_chemical_formula_weight         512.63

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'
N N 0.0061 0.0033 '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                   10.754(2)
_cell_length_b                   16.376(3)
_cell_length_c                   18.497(4)
_cell_angle_alpha                64.13(3)
_cell_angle_beta                 73.49(3)
_cell_angle_gamma                88.75(3)
_cell_volume                     2790.3(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    26198
_cell_measurement_theta_min      3.147
_cell_measurement_theta_max      28.414

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_F_000             1064
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.065
_shelx_estimated_absorpt_T_min   0.972
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.975
_exptl_absorpt_correction_T_max  0.990
_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 APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26198
_diffrn_reflns_av_unetI/netI     0.2442
_diffrn_reflns_av_R_equivalents  0.1592
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.147
_diffrn_reflns_theta_max         28.414
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.904
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.904
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             12680
_reflns_number_gt                3100
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0020P)²+0.0012P] 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         12680
_refine_ls_number_parameters     739
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.3167
_refine_ls_R_factor_gt           0.0789
_refine_ls_wR_factor_ref         0.1718
_refine_ls_wR_factor_gt          0.1230
_refine_ls_goodness_of_fit_ref   0.926
_refine_ls_restrained_S_all      0.926
_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 0.5400(4) 0.7897(3) 0.3562(3) 0.0841(12) Uani 1 1 d . . . . .
C2 C 0.5407(4) 0.8784(3) 0.2613(3) 0.0801(11) Uani 1 1 d . . . . .
C3 C 0.5826(4) 0.8647(3) 0.1844(3) 0.0790(12) Uani 1 1 d . . . . .
C4 C 0.5873(4) 0.8482(3) 0.0711(3) 0.0755(11) Uani 1 1 d . . . . .
C5 C 0.7114(4) 0.8609(3) 0.0747(3) 0.0794(12) Uani 1 1 d . . . . .
C6 C 0.8242(4) 0.8658(3) 0.0107(3) 0.0771(11) Uani 1 1 d . . . . .
C7 C 0.9488(4) 0.8848(3) 0.0127(3) 0.0949(14) Uani 1 1 d . . . . .
H7 H 0.9584 0.8927 0.0577 0.114 Uiso 1 1 calc R U . . .
C8 C 1.0572(4) 0.8917(3) -0.0514(3) 0.1070(15) Uani 1 1 d . . . . .
H8 H 1.1399 0.9073 -0.0515 0.128 Uiso 1 1 calc R U . . .
C9 C 1.0420(5) 0.8752(3) -0.1159(3) 0.1085(15) Uani 1 1 d . . . . .
H9 H 1.1154 0.8782 -0.1586 0.130 Uiso 1 1 calc R U . . .
C10 C 0.9193(5) 0.8545(3) -0.1177(3) 0.0931(13) Uani 1 1 d . . . . .
H10 H 0.9109 0.8436 -0.1616 0.112 Uiso 1 1 calc R U . . .
C11 C 0.8074(4) 0.8496(2) -0.0538(3) 0.0762(11) Uani 1 1 d . . . . .
C12 C 0.6767(4) 0.8333(2) -0.0578(3) 0.0768(11) Uani 1 1 d . . . . .
C13 C 0.6569(5) 0.8136(3) -0.1199(3) 0.0928(13) Uani 1 1 d . . . . .
H13 H 0.7294 0.8079 -0.1585 0.111 Uiso 1 1 calc R U . . .
C14 C 0.5360(5) 0.8020(3) -0.1271(3) 0.1006(14) Uani 1 1 d . . . . .
H14 H 0.5268 0.7905 -0.1704 0.121 Uiso 1 1 calc R U . . .
C15 C 0.4276(5) 0.8079(3) -0.0681(3) 0.0952(14) Uani 1 1 d . . . . .
H15 H 0.3450 0.8019 -0.0731 0.114 Uiso 1 1 calc R U . . .
C16 C 0.4393(4) 0.8226(3) -0.0025(3) 0.0906(13) Uani 1 1 d . . . . .
H16 H 0.3651 0.8255 0.0367 0.109 Uiso 1 1 calc R U . . .
C17 C 0.5639(4) 0.8331(2) 0.0053(3) 0.0787(11) Uani 1 1 d . . . . .
C18 C 0.3627(4) 0.8362(3) 0.1674(3) 0.0801(12) Uani 1 1 d . . . . .
C19 C 0.2996(4) 0.7480(3) 0.2116(3) 0.0885(13) Uani 1 1 d . . . . .
H19 H 0.3469 0.6983 0.2275 0.106 Uiso 1 1 calc R U . . .
C20 C 0.1657(5) 0.7346(3) 0.2316(3) 0.1087(15) Uani 1 1 d . . . . .
H20 H 0.1218 0.6757 0.2613 0.130 Uiso 1 1 calc R U . . .
C21 C 0.0969(5) 0.8096(4) 0.2072(3) 0.1206(17) Uani 1 1 d . . . . .
H21 H 0.0064 0.8004 0.2220 0.145 Uiso 1 1 calc R U . . .
C22 C 0.1597(5) 0.8963(4) 0.1619(3) 0.1161(17) Uani 1 1 d . . . . .
H22 H 0.1126 0.9459 0.1447 0.139 Uiso 1 1 calc R U . . .
C23 C 0.2942(5) 0.9097(3) 0.1416(3) 0.0974(14) Uani 1 1 d . . . . .
H23 H 0.3382 0.9686 0.1106 0.117 Uiso 1 1 calc R U . . .
C24 C 0.5650(6) 0.6985(4) 0.3617(3) 0.1020(15) Uani 1 1 d . . . . .
C25 C 0.4681(6) 0.6341(5) 0.3829(3) 0.149(2) Uani 1 1 d . . . . .
H25 H 0.3825 0.6481 0.3916 0.179 Uiso 1 1 calc R U . . .
C26 C 0.4932(10) 0.5478(6) 0.3920(5) 0.197(4) Uani 1 1 d . . . . .
H26 H 0.4246 0.5046 0.4062 0.236 Uiso 1 1 calc R U . . .
C27 C 0.6167(13) 0.5253(6) 0.3806(6) 0.205(5) Uani 1 1 d . . . . .
H27 H 0.6336 0.4669 0.3874 0.246 Uiso 1 1 calc R U . . .
C28 C 0.7156(9) 0.5900(6) 0.3590(5) 0.203(4) Uani 1 1 d . . . . .
H28 H 0.8009 0.5753 0.3514 0.243 Uiso 1 1 calc R U . . .
C29 C 0.6916(7) 0.6760(4) 0.3483(3) 0.148(2) Uani 1 1 d . . . . .
H29 H 0.7607 0.7199 0.3319 0.178 Uiso 1 1 calc R U . . .
N1 N 0.5031(3) 0.84870(19) 0.1428(2) 0.0780(9) Uani 1 1 d . . . . .
N2 N 0.7063(3) 0.8724(2) 0.1437(3) 0.0870(10) Uani 1 1 d . . . . .
B1 B 0.5926(5) 0.8314(4) 0.4128(3) 0.0970(16) Uani 1 1 d . . . . .
H1 H 0.6457 0.7925 0.4575 0.116 Uiso 1 1 calc R U . . .
B2 B 0.6660(5) 0.8781(3) 0.3031(3) 0.0908(16) Uani 1 1 d . . . . .
H2 H 0.7670 0.8693 0.2749 0.109 Uiso 1 1 calc R U . . .
B3 B 0.6296(5) 0.9509(4) 0.3502(4) 0.1042(18) Uani 1 1 d . . . . .
H3 H 0.7072 0.9906 0.3535 0.125 Uiso 1 1 calc R U . . .
B4 B 0.4804(5) 0.9039(4) 0.4325(4) 0.1017(17) Uani 1 1 d . . . . .
H4 H 0.4593 0.9133 0.4900 0.122 Uiso 1 1 calc R U . . .
B5 B 0.4259(5) 0.8001(4) 0.4354(3) 0.0976(17) Uani 1 1 d . . . . .
H5 H 0.3696 0.7416 0.4943 0.117 Uiso 1 1 calc R U . . .
B6 B 0.5973(5) 0.9795(3) 0.2548(3) 0.0913(15) Uani 1 1 d . . . . .
H6 H 0.6535 1.0376 0.1956 0.110 Uiso 1 1 calc R U . . .
B7 B 0.4818(5) 0.9946(4) 0.3351(3) 0.0984(16) Uani 1 1 d . . . . .
H7A H 0.4613 1.0628 0.3296 0.118 Uiso 1 1 calc R U . . .
B8 B 0.3593(5) 0.9023(4) 0.3848(3) 0.0964(16) Uani 1 1 d . . . . .
H8A H 0.2572 0.9106 0.4113 0.116 Uiso 1 1 calc R U . . .
B9 B 0.3961(4) 0.8287(3) 0.3394(3) 0.0895(15) Uani 1 1 d . . . . .
H9A H 0.3210 0.7877 0.3353 0.107 Uiso 1 1 calc R U . . .
B10 B 0.4307(4) 0.9490(3) 0.2768(3) 0.0853(15) Uani 1 1 d . . . . .
H10A H 0.3778 0.9874 0.2318 0.102 Uiso 1 1 calc R U . . .
C51 C 0.9288(3) 0.7402(3) 0.6174(2) 0.0786(11) Uani 1 1 d . . . . .
C52 C 0.9180(4) 0.6364(3) 0.7027(3) 0.0793(11) Uani 1 1 d . . . . .
C53 C 0.9092(4) 0.6341(2) 0.7851(3) 0.0729(11) Uani 1 1 d . . . . .
C54 C 0.9570(4) 0.6266(2) 0.8972(3) 0.0739(11) Uani 1 1 d . . . . .
C55 C 0.8255(4) 0.6149(2) 0.9130(3) 0.0693(11) Uani 1 1 d . . . . .
C56 C 0.7364(4) 0.6023(2) 0.9908(3) 0.0748(11) Uani 1 1 d . . . . .
C57 C 0.6013(4) 0.5865(3) 1.0087(3) 0.0903(13) Uani 1 1 d . . . . .
H57 H 0.5678 0.5816 0.9695 0.108 Uiso 1 1 calc R U . . .
C58 C 0.5183(4) 0.5782(3) 1.0832(3) 0.0980(14) Uani 1 1 d . . . . .
H58 H 0.4292 0.5630 1.0966 0.118 Uiso 1 1 calc R U . . .
C59 C 0.5670(6) 0.5926(3) 1.1387(3) 0.1095(16) Uani 1 1 d . . . . .
H59 H 0.5103 0.5910 1.1878 0.131 Uiso 1 1 calc R U . . .
C60 C 0.6996(5) 0.6091(3) 1.1210(3) 0.0962(14) Uani 1 1 d . . . . .
H60 H 0.7311 0.6175 1.1595 0.115 Uiso 1 1 calc R U . . .
C61 C 0.7876(5) 0.6136(2) 1.0483(3) 0.0791(12) Uani 1 1 d . . . . .
C62 C 0.9283(4) 0.6212(2) 1.0328(3) 0.0759(11) Uani 1 1 d . . . . .
C63 C 0.9818(5) 0.6259(3) 1.0913(3) 0.1031(15) Uani 1 1 d . . . . .
H63 H 0.9261 0.6289 1.1386 0.124 Uiso 1 1 calc R U . . .
C64 C 1.1110(5) 0.6264(3) 1.0824(3) 0.1071(16) Uani 1 1 d . . . . .
H64 H 1.1424 0.6282 1.1237 0.129 Uiso 1 1 calc R U . . .
C65 C 1.1959(4) 0.6242(3) 1.0123(3) 0.0990(15) Uani 1 1 d . . . . .
H65 H 1.2846 0.6224 1.0065 0.119 Uiso 1 1 calc R U . . .
C66 C 1.1475(4) 0.6247(2) 0.9503(3) 0.0942(13) Uani 1 1 d . . . . .
H66 H 1.2045 0.6235 0.9025 0.113 Uiso 1 1 calc R U . . .
C67 C 1.0145(4) 0.6269(2) 0.9582(3) 0.0764(12) Uani 1 1 d . . . . .
C68 C 1.1489(4) 0.6681(3) 0.7676(3) 0.0781(12) Uani 1 1 d . . . . .
C69 C 1.2324(4) 0.6058(3) 0.7609(3) 0.0891(13) Uani 1 1 d . . . . .
H69 H 1.2008 0.5443 0.7855 0.107 Uiso 1 1 calc R U . . .
C70 C 1.3633(5) 0.6340(4) 0.7179(3) 0.1049(15) Uani 1 1 d . . . . .
H70 H 1.4203 0.5920 0.7122 0.126 Uiso 1 1 calc R U . . .
C71 C 1.4081(4) 0.7243(4) 0.6837(3) 0.1109(16) Uani 1 1 d . . . . .
H71 H 1.4966 0.7436 0.6555 0.133 Uiso 1 1 calc R U . . .
C72 C 1.3250(5) 0.7866(3) 0.6902(3) 0.1037(15) Uani 1 1 d . . . . .
H72 H 1.3568 0.8481 0.6653 0.124 Uiso 1 1 calc R U . . .
C73 C 1.1934(4) 0.7588(3) 0.7339(3) 0.0895(13) Uani 1 1 d . . . . .
H73 H 1.1367 0.8006 0.7401 0.107 Uiso 1 1 calc R U . . .
C74 C 0.9571(5) 0.8277(3) 0.6208(3) 0.0800(12) Uani 1 1 d . . . . .
C75 C 1.0760(4) 0.8780(3) 0.5773(3) 0.0918(13) Uani 1 1 d . . . . .
H75 H 1.1405 0.8563 0.5470 0.110 Uiso 1 1 calc R U . . .
C76 C 1.1051(5) 0.9612(4) 0.5764(3) 0.1028(15) Uani 1 1 d . . . . .
H76 H 1.1866 0.9951 0.5446 0.123 Uiso 1 1 calc R U . . .
C77 C 1.0132(6) 0.9915(3) 0.6222(4) 0.1092(16) Uani 1 1 d . . . . .
H77 H 1.0312 1.0461 0.6234 0.131 Uiso 1 1 calc R U . . .
C78 C 0.8944(5) 0.9420(4) 0.6664(3) 0.1120(16) Uani 1 1 d . . . . .
H78 H 0.8316 0.9633 0.6982 0.134 Uiso 1 1 calc R U . . .
C79 C 0.8632(4) 0.8609(4) 0.6661(3) 0.0998(14) Uani 1 1 d . . . . .
H79 H 0.7801 0.8290 0.6960 0.120 Uiso 1 1 calc R U . . .
N51 N 1.0133(3) 0.6390(2) 0.8149(2) 0.0783(9) Uani 1 1 d . . . . .
N52 N 0.7965(3) 0.6179(2) 0.8443(2) 0.0784(9) Uani 1 1 d . . . . .
B51 B 1.0021(4) 0.7313(3) 0.5267(3) 0.0890(15) Uani 1 1 d . . . . .
H51 H 1.0651 0.7871 0.4684 0.107 Uiso 1 1 calc R U . . .
B52 B 0.8325(4) 0.7334(4) 0.5621(3) 0.0944(16) Uani 1 1 d . . . . .
H52 H 0.7851 0.7911 0.5268 0.113 Uiso 1 1 calc R U . . .
B53 B 0.8938(5) 0.6525(4) 0.5255(3) 0.1009(17) Uani 1 1 d . . . . .
H53 H 0.8863 0.6565 0.4660 0.121 Uiso 1 1 calc R U . . .
B54 B 1.0337(5) 0.6143(4) 0.5603(3) 0.1013(17) Uani 1 1 d . . . . .
H54 H 1.1174 0.5943 0.5237 0.122 Uiso 1 1 calc R U . . .
B55 B 1.0542(5) 0.6717(3) 0.6191(3) 0.0830(14) Uani 1 1 d . . . . .
H55 H 1.1503 0.6901 0.6214 0.100 Uiso 1 1 calc R U . . .
B56 B 0.7797(4) 0.6772(4) 0.6725(3) 0.0917(16) Uani 1 1 d . . . . .
H56 H 0.6988 0.6982 0.7100 0.110 Uiso 1 1 calc R U . . .
B57 B 0.7564(5) 0.6205(4) 0.6150(3) 0.1016(17) Uani 1 1 d . . . . .
H57A H 0.6583 0.6041 0.6140 0.122 Uiso 1 1 calc R U . . .
B58 B 0.8791(5) 0.5458(4) 0.6142(4) 0.1103(18) Uani 1 1 d . . . . .
H58A H 0.8618 0.4810 0.6121 0.132 Uiso 1 1 calc R U . . .
B59 B 0.9777(5) 0.5573(3) 0.6727(3) 0.0894(15) Uani 1 1 d . . . . .
H59A H 1.0244 0.5000 0.7094 0.107 Uiso 1 1 calc R U . . .
B60 B 0.8084(5) 0.5596(3) 0.7061(3) 0.0959(17) Uani 1 1 d . . . . .
H60A H 0.7447 0.5043 0.7645 0.115 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 C24 1.476(5) . ?
C1 B1 1.690(6) . ?
C1 B5 1.693(6) . ?
C1 B9 1.720(5) . ?
C1 C2 1.721(5) . ?
C1 B2 1.728(6) . ?
C2 C3 1.477(5) . ?
C2 B10 1.690(5) . ?
C2 B9 1.709(6) . ?
C2 B6 1.719(6) . ?
C2 B2 1.733(5) . ?
C3 N2 1.307(4) . ?
C3 N1 1.397(4) . ?
C4 C5 1.379(4) . ?
C4 N1 1.380(4) . ?
C4 C17 1.432(5) . ?
C5 N2 1.356(4) . ?
C5 C6 1.409(5) . ?
C6 C11 1.388(5) . ?
C6 C7 1.397(4) . ?
C7 C8 1.371(5) . ?
C8 C9 1.384(5) . ?
C9 C10 1.383(5) . ?
C10 C11 1.402(5) . ?
C11 C12 1.465(5) . ?
C12 C13 1.392(5) . ?
C12 C17 1.423(5) . ?
C13 C14 1.368(4) . ?
C14 C15 1.388(5) . ?
C15 C16 1.374(5) . ?
C16 C17 1.410(4) . ?
C18 C23 1.370(4) . ?
C18 C19 1.383(5) . ?
C18 N1 1.439(4) . ?
C19 C20 1.377(4) . ?
C20 C21 1.388(5) . ?
C21 C22 1.363(5) . ?
C22 C23 1.385(5) . ?
C24 C25 1.344(6) . ?
C24 C29 1.384(6) . ?
C25 C26 1.378(7) . ?
C26 C27 1.353(10) . ?
C27 C28 1.361(9) . ?
C28 C29 1.364(7) . ?
B1 B4 1.750(6) . ?
B1 B5 1.754(6) . ?
B1 B2 1.758(7) . ?
B1 B3 1.768(7) . ?
B2 B3 1.740(6) . ?
B2 B6 1.768(6) . ?
B3 B6 1.753(6) . ?
B3 B4 1.768(7) . ?
B3 B7 1.773(6) . ?
B4 B7 1.761(7) . ?
B4 B8 1.774(6) . ?
B4 B5 1.783(6) . ?
B5 B9 1.752(6) . ?
B5 B8 1.775(6) . ?
B6 B7 1.752(6) . ?
B6 B10 1.752(6) . ?
B7 B8 1.747(6) . ?
B7 B10 1.754(6) . ?
B8 B10 1.728(6) . ?
B8 B9 1.728(6) . ?
B9 B10 1.777(6) . ?
C51 C74 1.503(5) . ?
C51 B52 1.684(5) . ?
C51 B56 1.703(5) . ?
C51 B51 1.707(6) . ?
C51 C52 1.719(5) . ?
C51 B55 1.733(5) . ?
C52 C53 1.482(5) . ?
C52 B59 1.671(5) . ?
C52 B55 1.686(6) . ?
C52 B60 1.712(5) . ?
C52 B56 1.753(5) . ?
C53 N52 1.321(4) . ?
C53 N51 1.400(4) . ?
C54 C55 1.361(4) . ?
C54 N51 1.392(4) . ?
C54 C67 1.433(5) . ?
C55 N52 1.372(4) . ?
C55 C56 1.414(5) . ?
C56 C57 1.398(4) . ?
C56 C61 1.406(5) . ?
C57 C58 1.362(5) . ?
C58 C59 1.380(5) . ?
C59 C60 1.374(5) . ?
C60 C61 1.380(5) . ?
C61 C62 1.455(5) . ?
C62 C63 1.391(4) . ?
C62 C67 1.392(5) . ?
C63 C64 1.352(5) . ?
C64 C65 1.372(5) . ?
C65 C66 1.385(5) . ?
C66 C67 1.397(4) . ?
C68 C69 1.367(4) . ?
C68 C73 1.369(5) . ?
C68 N51 1.436(4) . ?
C69 C70 1.378(5) . ?
C70 C71 1.364(5) . ?
C71 C72 1.365(5) . ?
C72 C73 1.385(5) . ?
C74 C75 1.359(5) . ?
C74 C79 1.381(5) . ?
C75 C76 1.395(5) . ?
C76 C77 1.346(5) . ?
C77 C78 1.354(5) . ?
C78 C79 1.380(5) . ?
B51 B52 1.758(6) . ?
B51 B53 1.768(6) . ?
B51 B54 1.796(6) . ?
B51 B55 1.803(6) . ?
B52 B56 1.750(7) . ?
B52 B57 1.755(7) . ?
B52 B53 1.772(7) . ?
B53 B57 1.756(7) . ?
B53 B58 1.769(7) . ?
B53 B54 1.796(6) . ?
B54 B55 1.777(6) . ?
B54 B59 1.782(7) . ?
B54 B58 1.783(7) . ?
B55 B59 1.776(6) . ?
B56 B57 1.755(6) . ?
B56 B60 1.796(6) . ?
B57 B58 1.781(7) . ?
B57 B60 1.787(7) . ?
B58 B60 1.764(7) . ?
B58 B59 1.780(6) . ?
B59 B60 1.754(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C24 C1 B1 122.3(3) . . ?
C24 C1 B5 120.4(4) . . ?
B1 C1 B5 62.5(3) . . ?
C24 C1 B9 117.8(4) . . ?
B1 C1 B9 112.0(4) . . ?
B5 C1 B9 61.7(3) . . ?
C24 C1 C2 119.8(3) . . ?
B1 C1 C2 109.4(3) . . ?
B5 C1 C2 109.2(3) . . ?
B9 C1 C2 59.6(2) . . ?
C24 C1 B2 119.7(4) . . ?
B1 C1 B2 61.9(3) . . ?
B5 C1 B2 112.7(3) . . ?
B9 C1 B2 110.8(3) . . ?
C2 C1 B2 60.3(2) . . ?
C3 C2 B10 124.5(3) . . ?
C3 C2 B9 123.6(4) . . ?
B10 C2 B9 63.0(3) . . ?
C3 C2 B6 117.9(4) . . ?
B10 C2 B6 61.8(3) . . ?
B9 C2 B6 112.9(4) . . ?
C3 C2 C1 119.0(3) . . ?
B10 C2 C1 110.4(3) . . ?
B9 C2 C1 60.2(2) . . ?
B6 C2 C1 109.6(3) . . ?
C3 C2 B2 113.4(3) . . ?
B10 C2 B2 112.1(3) . . ?
B9 C2 B2 111.1(3) . . ?
B6 C2 B2 61.6(2) . . ?
C1 C2 B2 60.0(2) . . ?
N2 C3 N1 111.4(4) . . ?
N2 C3 C2 121.1(4) . . ?
N1 C3 C2 127.4(4) . . ?
C5 C4 N1 105.8(4) . . ?
C5 C4 C17 122.5(4) . . ?
N1 C4 C17 131.7(4) . . ?
N2 C5 C4 110.7(4) . . ?
N2 C5 C6 127.1(4) . . ?
C4 C5 C6 122.2(4) . . ?
C11 C6 C7 121.0(4) . . ?
C11 C6 C5 117.7(4) . . ?
C7 C6 C5 121.3(4) . . ?
C8 C7 C6 120.3(4) . . ?
C7 C8 C9 119.2(4) . . ?
C10 C9 C8 121.0(5) . . ?
C9 C10 C11 120.3(4) . . ?
C6 C11 C10 118.0(4) . . ?
C6 C11 C12 121.1(4) . . ?
C10 C11 C12 120.8(4) . . ?
C13 C12 C17 117.3(4) . . ?
C13 C12 C11 122.4(4) . . ?
C17 C12 C11 120.3(4) . . ?
C14 C13 C12 123.4(4) . . ?
C13 C14 C15 118.3(4) . . ?
C16 C15 C14 121.5(4) . . ?
C15 C16 C17 119.9(4) . . ?
C16 C17 C12 119.3(4) . . ?
C16 C17 C4 124.6(4) . . ?
C12 C17 C4 116.1(4) . . ?
C23 C18 C19 120.9(4) . . ?
C23 C18 N1 120.6(4) . . ?
C19 C18 N1 118.3(4) . . ?
C20 C19 C18 119.1(4) . . ?
C19 C20 C21 119.5(4) . . ?
C22 C21 C20 121.2(5) . . ?
C21 C22 C23 119.2(5) . . ?
C18 C23 C22 120.0(4) . . ?
C25 C24 C29 118.0(5) . . ?
C25 C24 C1 122.3(6) . . ?
C29 C24 C1 119.6(6) . . ?
C24 C25 C26 121.3(7) . . ?
C27 C26 C25 120.6(10) . . ?
C26 C27 C28 118.6(10) . . ?
C27 C28 C29 121.0(9) . . ?
C28 C29 C24 120.4(6) . . ?
C4 N1 C3 105.7(3) . . ?
C4 N1 C18 126.1(3) . . ?
C3 N1 C18 128.2(4) . . ?
C3 N2 C5 106.4(4) . . ?
C1 B1 B4 106.8(3) . . ?
C1 B1 B5 58.9(2) . . ?
B4 B1 B5 61.2(3) . . ?
C1 B1 B2 60.1(3) . . ?
B4 B1 B2 107.7(4) . . ?
B5 B1 B2 108.4(3) . . ?
C1 B1 B3 106.7(3) . . ?
B4 B1 B3 60.3(3) . . ?
B5 B1 B3 109.4(4) . . ?
B2 B1 B3 59.1(3) . . ?
C1 B2 C2 59.6(2) . . ?
C1 B2 B3 106.3(4) . . ?
C2 B2 B3 105.9(3) . . ?
C1 B2 B1 58.0(3) . . ?
C2 B2 B1 105.8(3) . . ?
B3 B2 B1 60.7(3) . . ?
C1 B2 B6 107.0(3) . . ?
C2 B2 B6 58.8(2) . . ?
B3 B2 B6 60.0(3) . . ?
B1 B2 B6 108.3(4) . . ?
B2 B3 B6 60.8(3) . . ?
B2 B3 B1 60.1(3) . . ?
B6 B3 B1 108.5(3) . . ?
B2 B3 B4 107.7(4) . . ?
B6 B3 B4 107.7(3) . . ?
B1 B3 B4 59.3(3) . . ?
B2 B3 B7 107.9(3) . . ?
B6 B3 B7 59.6(3) . . ?
B1 B3 B7 107.1(4) . . ?
B4 B3 B7 59.6(3) . . ?
B1 B4 B7 108.4(4) . . ?
B1 B4 B3 60.3(3) . . ?
B7 B4 B3 60.3(3) . . ?
B1 B4 B8 106.7(3) . . ?
B7 B4 B8 59.2(3) . . ?
B3 B4 B8 106.8(4) . . ?
B1 B4 B5 59.5(3) . . ?
B7 B4 B5 108.2(4) . . ?
B3 B4 B5 108.0(4) . . ?
B8 B4 B5 59.9(3) . . ?
C1 B5 B9 59.9(3) . . ?
C1 B5 B1 58.7(3) . . ?
B9 B5 B1 107.6(4) . . ?
C1 B5 B8 104.9(4) . . ?
B9 B5 B8 58.7(3) . . ?
B1 B5 B8 106.5(4) . . ?
C1 B5 B4 105.2(4) . . ?
B9 B5 B4 107.1(4) . . ?
B1 B5 B4 59.3(3) . . ?
B8 B5 B4 59.8(3) . . ?
C2 B6 B7 105.3(4) . . ?
C2 B6 B10 58.3(2) . . ?
B7 B6 B10 60.1(3) . . ?
C2 B6 B3 105.9(4) . . ?
B7 B6 B3 60.8(3) . . ?
B10 B6 B3 108.6(4) . . ?
C2 B6 B2 59.6(2) . . ?
B7 B6 B2 107.6(4) . . ?
B10 B6 B2 107.5(3) . . ?
B3 B6 B2 59.2(3) . . ?
B8 B7 B6 107.1(3) . . ?
B8 B7 B10 59.1(3) . . ?
B6 B7 B10 60.0(3) . . ?
B8 B7 B4 60.7(3) . . ?
B6 B7 B4 108.1(4) . . ?
B10 B7 B4 108.3(4) . . ?
B8 B7 B3 107.8(4) . . ?
B6 B7 B3 59.7(3) . . ?
B10 B7 B3 107.6(4) . . ?
B4 B7 B3 60.1(3) . . ?
B10 B8 B9 61.9(3) . . ?
B10 B8 B7 60.6(3) . . ?
B9 B8 B7 110.1(4) . . ?
B10 B8 B4 108.9(4) . . ?
B9 B8 B4 108.6(4) . . ?
B7 B8 B4 60.0(3) . . ?
B10 B8 B5 110.0(4) . . ?
B9 B8 B5 60.0(3) . . ?
B7 B8 B5 109.2(3) . . ?
B4 B8 B5 60.3(3) . . ?
C2 B9 C1 60.2(2) . . ?
C2 B9 B8 104.6(4) . . ?
C1 B9 B8 105.8(3) . . ?
C2 B9 B5 107.1(3) . . ?
C1 B9 B5 58.4(2) . . ?
B8 B9 B5 61.3(3) . . ?
C2 B9 B10 58.0(2) . . ?
C1 B9 B10 106.5(3) . . ?
B8 B9 B10 59.0(3) . . ?
B5 B9 B10 108.8(3) . . ?
C2 B10 B8 105.4(4) . . ?
C2 B10 B6 59.9(2) . . ?
B8 B10 B6 108.0(3) . . ?
C2 B10 B7 106.4(3) . . ?
B8 B10 B7 60.2(3) . . ?
B6 B10 B7 59.9(2) . . ?
C2 B10 B9 59.0(2) . . ?
B8 B10 B9 59.1(3) . . ?
B6 B10 B9 108.1(3) . . ?
B7 B10 B9 107.6(3) . . ?
C74 C51 B52 121.5(3) . . ?
C74 C51 B56 120.3(4) . . ?
B52 C51 B56 62.2(2) . . ?
C74 C51 B51 118.8(4) . . ?
B52 C51 B51 62.5(3) . . ?
B56 C51 B51 113.4(3) . . ?
C74 C51 C52 120.5(3) . . ?
B52 C51 C52 110.5(3) . . ?
B56 C51 C52 61.6(2) . . ?
B51 C51 C52 109.3(3) . . ?
C74 C51 B55 116.0(3) . . ?
B52 C51 B55 113.9(3) . . ?
B56 C51 B55 111.9(3) . . ?
B51 C51 B55 63.2(2) . . ?
C52 C51 B55 58.4(2) . . ?
C53 C52 B59 124.8(3) . . ?
C53 C52 B55 125.0(3) . . ?
B59 C52 B55 63.9(3) . . ?
C53 C52 B60 115.5(4) . . ?
B59 C52 B60 62.4(3) . . ?
B55 C52 B60 114.5(4) . . ?
C53 C52 C51 119.0(3) . . ?
B59 C52 C51 111.5(3) . . ?
B55 C52 C51 61.2(2) . . ?
B60 C52 C51 109.3(3) . . ?
C53 C52 B56 110.6(3) . . ?
B59 C52 B56 113.5(3) . . ?
B55 C52 B56 111.8(3) . . ?
B60 C52 B56 62.4(2) . . ?
C51 C52 B56 58.7(2) . . ?
N52 C53 N51 110.5(4) . . ?
N52 C53 C52 122.3(4) . . ?
N51 C53 C52 126.9(4) . . ?
C55 C54 N51 106.3(4) . . ?
C55 C54 C67 122.4(4) . . ?
N51 C54 C67 131.3(4) . . ?
C54 C55 N52 110.7(4) . . ?
C54 C55 C56 122.0(4) . . ?
N52 C55 C56 127.3(4) . . ?
C57 C56 C61 120.0(4) . . ?
C57 C56 C55 122.3(4) . . ?
C61 C56 C55 117.4(4) . . ?
C58 C57 C56 120.6(4) . . ?
C57 C58 C59 119.8(4) . . ?
C60 C59 C58 119.7(5) . . ?
C59 C60 C61 122.4(4) . . ?
C60 C61 C56 117.3(4) . . ?
C60 C61 C62 123.0(5) . . ?
C56 C61 C62 119.5(4) . . ?
C63 C62 C67 117.5(4) . . ?
C63 C62 C61 121.0(5) . . ?
C67 C62 C61 121.5(4) . . ?
C64 C63 C62 122.9(5) . . ?
C63 C64 C65 119.9(4) . . ?
C64 C65 C66 119.0(4) . . ?
C65 C66 C67 121.2(4) . . ?
C62 C67 C66 119.0(4) . . ?
C62 C67 C54 116.3(4) . . ?
C66 C67 C54 124.4(5) . . ?
C69 C68 C73 121.1(4) . . ?
C69 C68 N51 120.5(4) . . ?
C73 C68 N51 118.2(4) . . ?
C68 C69 C70 120.2(4) . . ?
C71 C70 C69 118.9(4) . . ?
C70 C71 C72 121.0(5) . . ?
C71 C72 C73 120.4(4) . . ?
C68 C73 C72 118.3(4) . . ?
C75 C74 C79 117.8(4) . . ?
C75 C74 C51 120.6(5) . . ?
C79 C74 C51 121.7(5) . . ?
C74 C75 C76 122.5(4) . . ?
C77 C76 C75 118.9(5) . . ?
C76 C77 C78 119.5(5) . . ?
C77 C78 C79 122.2(5) . . ?
C78 C79 C74 119.2(5) . . ?
C54 N51 C53 105.9(3) . . ?
C54 N51 C68 125.1(3) . . ?
C53 N51 C68 128.0(4) . . ?
C53 N52 C55 106.5(3) . . ?
C51 B51 B52 58.1(2) . . ?
C51 B51 B53 105.1(4) . . ?
B52 B51 B53 60.3(3) . . ?
C51 B51 B54 105.4(3) . . ?
B52 B51 B54 108.5(4) . . ?
B53 B51 B54 60.5(3) . . ?
C51 B51 B55 59.1(2) . . ?
B52 B51 B55 107.1(4) . . ?
B53 B51 B55 107.2(4) . . ?
B54 B51 B55 59.2(2) . . ?
C51 B52 B56 59.4(2) . . ?
C51 B52 B57 106.2(3) . . ?
B56 B52 B57 60.1(3) . . ?
C51 B52 B51 59.4(2) . . ?
B56 B52 B51 108.6(3) . . ?
B57 B52 B51 108.3(4) . . ?
C51 B52 B53 105.9(3) . . ?
B56 B52 B53 107.9(4) . . ?
B57 B52 B53 59.7(3) . . ?
B51 B52 B53 60.1(3) . . ?
B57 B53 B51 107.8(4) . . ?
B57 B53 B58 60.7(3) . . ?
B51 B53 B58 108.7(3) . . ?
B57 B53 B52 59.6(3) . . ?
B51 B53 B52 59.6(3) . . ?
B58 B53 B52 108.3(4) . . ?
B57 B53 B54 108.3(4) . . ?
B51 B53 B54 60.5(2) . . ?
B58 B53 B54 60.0(3) . . ?
B52 B53 B54 107.9(3) . . ?
B55 B54 B59 59.9(3) . . ?
B55 B54 B58 107.5(4) . . ?
B59 B54 B58 59.9(3) . . ?
B55 B54 B51 60.6(3) . . ?
B59 B54 B51 108.1(4) . . ?
B58 B54 B51 106.8(4) . . ?
B55 B54 B53 107.2(3) . . ?
B59 B54 B53 107.1(3) . . ?
B58 B54 B53 59.2(3) . . ?
B51 B54 B53 59.0(3) . . ?
C52 B55 C51 60.4(2) . . ?
C52 B55 B59 57.7(2) . . ?
C51 B55 B59 106.0(3) . . ?
C52 B55 B54 105.3(3) . . ?
C51 B55 B54 105.1(3) . . ?
B59 B55 B54 60.2(3) . . ?
C52 B55 B51 106.3(3) . . ?
C51 B55 B51 57.7(2) . . ?
B59 B55 B51 108.1(3) . . ?
B54 B55 B51 60.2(3) . . ?
C51 B56 B52 58.4(2) . . ?
C51 B56 C52 59.6(2) . . ?
B52 B56 C52 106.0(3) . . ?
C51 B56 B57 105.4(4) . . ?
B52 B56 B57 60.1(3) . . ?
C52 B56 B57 104.7(4) . . ?
C51 B56 B60 106.3(3) . . ?
B52 B56 B60 108.5(4) . . ?
C52 B56 B60 57.7(2) . . ?
B57 B56 B60 60.4(3) . . ?
B52 B57 B56 59.8(3) . . ?
B52 B57 B53 60.6(3) . . ?
B56 B57 B53 108.3(3) . . ?
B52 B57 B58 108.5(4) . . ?
B56 B57 B58 108.2(3) . . ?
B53 B57 B58 60.0(3) . . ?
B52 B57 B60 108.7(3) . . ?
B56 B57 B60 60.9(3) . . ?
B53 B57 B60 107.8(4) . . ?
B58 B57 B60 59.3(3) . . ?
B60 B58 B53 108.2(4) . . ?
B60 B58 B59 59.3(3) . . ?
B53 B58 B59 108.4(4) . . ?
B60 B58 B57 60.5(3) . . ?
B53 B58 B57 59.3(3) . . ?
B59 B58 B57 107.5(4) . . ?
B60 B58 B54 107.8(4) . . ?
B53 B58 B54 60.8(3) . . ?
B59 B58 B54 60.0(3) . . ?
B57 B58 B54 107.8(4) . . ?
C52 B59 B60 59.9(2) . . ?
C52 B59 B55 58.4(2) . . ?
B60 B59 B55 108.0(3) . . ?
C52 B59 B58 106.0(3) . . ?
B60 B59 B58 59.9(3) . . ?
B55 B59 B58 107.6(3) . . ?
C52 B59 B54 105.7(4) . . ?
B60 B59 B54 108.4(4) . . ?
B55 B59 B54 59.9(3) . . ?
B58 B59 B54 60.1(3) . . ?
C52 B60 B59 57.7(2) . . ?
C52 B60 B58 104.9(4) . . ?
B59 B60 B58 60.8(3) . . ?
C52 B60 B57 105.2(4) . . ?
B59 B60 B57 108.4(4) . . ?
B58 B60 B57 60.2(3) . . ?
C52 B60 B56 59.9(2) . . ?
B59 B60 B56 107.6(3) . . ?
B58 B60 B56 107.1(4) . . ?
B57 B60 B56 58.7(3) . . ?

_refine_diff_density_max         0.212
_refine_diff_density_min         -0.170
_refine_diff_density_rms         0.048

_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_pPC
_audit_block_doi                 10.5517/ccdc.csd.cc28xtyz
_database_code_depnum_ccdc_archive 'CCDC 2113082'
loop_
_audit_author_name
_audit_author_address
'Kang Mun Lee'
;Kangwon National University
South Korea
;
_audit_update_record             
;
2021-09-30 deposited with the CCDC.	2021-12-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H32 B10 N2'
_chemical_formula_weight         588.72

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'
N N 0.0061 0.0033 '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                   17.897(4)
_cell_length_b                   13.095(3)
_cell_length_c                   13.490(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.45(3)
_cell_angle_gamma                90
_cell_volume                     3118.6(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    30643
_cell_measurement_theta_min      3.062
_cell_measurement_theta_max      27.521

_exptl_crystal_description       block
_exptl_crystal_colour            transparent
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_F_000             1224
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_exptl_absorpt_coefficient_mu    0.068
_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  0.972
_exptl_absorpt_correction_T_max  0.983
_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 APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30643
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.062
_diffrn_reflns_theta_max         27.521
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7143
_reflns_number_gt                5987
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0900P)²+0.4871P] 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         7143
_refine_ls_number_parameters     424
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0481
_refine_ls_wR_factor_ref         0.1396
_refine_ls_wR_factor_gt          0.1316
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_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 0.08602(6) 0.67583(9) 0.43795(8) 0.0305(2) Uani 1 1 d . . . . .
C2 C 0.12632(6) 0.78548(9) 0.39884(8) 0.0310(2) Uani 1 1 d . . . . .
C3 C 0.21090(6) 0.79280(9) 0.40145(9) 0.0314(2) Uani 1 1 d . . . . .
C4 C 0.25819(7) 0.82824(11) 0.48657(10) 0.0434(3) Uani 1 1 d . . . . .
H4 H 0.2380 0.8429 0.5442 0.052 Uiso 1 1 calc R U . . .
C5 C 0.33492(7) 0.84214(11) 0.48690(10) 0.0432(3) Uani 1 1 d . . . . .
H5 H 0.3655 0.8652 0.5450 0.052 Uiso 1 1 calc R U . . .
C6 C 0.36705(6) 0.82218(9) 0.40174(9) 0.0347(3) Uani 1 1 d . . . . .
C7 C 0.32016(7) 0.78584(12) 0.31677(10) 0.0464(3) Uani 1 1 d . . . . .
H7 H 0.3404 0.7712 0.2591 0.056 Uiso 1 1 calc R U . . .
C8 C 0.24319(7) 0.77109(12) 0.31705(9) 0.0433(3) Uani 1 1 d . . . . .
H8 H 0.2128 0.7462 0.2596 0.052 Uiso 1 1 calc R U . . .
C9 C 0.44999(6) 0.83517(9) 0.41027(9) 0.0343(3) Uani 1 1 d . . . . .
C10 C 0.56373(6) 0.88167(9) 0.38105(9) 0.0316(2) Uani 1 1 d . . . . .
C11 C 0.56790(6) 0.83713(9) 0.47410(9) 0.0323(2) Uani 1 1 d . . . . .
C12 C 0.63831(6) 0.82617(9) 0.54171(9) 0.0324(2) Uani 1 1 d . . . . .
C13 C 0.64287(7) 0.77877(10) 0.63590(10) 0.0403(3) Uani 1 1 d . . . . .
H13 H 0.6000 0.7488 0.6541 0.048 Uiso 1 1 calc R U . . .
C14 C 0.71049(8) 0.77642(11) 0.70139(10) 0.0453(3) Uani 1 1 d . . . . .
H14 H 0.7133 0.7450 0.7637 0.054 Uiso 1 1 calc R U . . .
C15 C 0.77449(7) 0.82121(11) 0.67394(11) 0.0476(3) Uani 1 1 d . . . . .
H15 H 0.8196 0.8220 0.7193 0.057 Uiso 1 1 calc R U . . .
C16 C 0.77192(7) 0.86409(10) 0.58096(11) 0.0432(3) Uani 1 1 d . . . . .
H16 H 0.8159 0.8915 0.5635 0.052 Uiso 1 1 calc R U . . .
C17 C 0.70381(6) 0.86764(9) 0.51074(9) 0.0334(2) Uani 1 1 d . . . . .
C18 C 0.69946(6) 0.91288(9) 0.41110(9) 0.0335(2) Uani 1 1 d . . . . .
C19 C 0.76523(7) 0.94878(11) 0.37700(10) 0.0429(3) Uani 1 1 d . . . . .
H19 H 0.8118 0.9420 0.4186 0.052 Uiso 1 1 calc R U . . .
C20 C 0.76252(8) 0.99307(12) 0.28499(11) 0.0518(4) Uani 1 1 d . . . . .
H20 H 0.8068 1.0167 0.2653 0.062 Uiso 1 1 calc R U . . .
C21 C 0.69370(8) 1.00313(12) 0.22037(11) 0.0509(3) Uani 1 1 d . . . . .
H21 H 0.6921 1.0337 0.1578 0.061 Uiso 1 1 calc R U . . .
C22 C 0.62811(7) 0.96778(11) 0.24926(10) 0.0425(3) Uani 1 1 d . . . . .
H22 H 0.5824 0.9742 0.2056 0.051 Uiso 1 1 calc R U . . .
C23 C 0.62917(6) 0.92200(9) 0.34415(9) 0.0324(2) Uani 1 1 d . . . . .
C24 C 0.45544(6) 0.92913(9) 0.24648(9) 0.0337(2) Uani 1 1 d . . . . .
C25 C 0.44523(7) 0.87619(11) 0.15675(10) 0.0418(3) Uani 1 1 d . . . . .
H25 H 0.4520 0.8058 0.1562 0.050 Uiso 1 1 calc R U . . .
C26 C 0.42481(9) 0.92922(13) 0.06753(11) 0.0535(4) Uani 1 1 d . . . . .
H26 H 0.4177 0.8943 0.0067 0.064 Uiso 1 1 calc R U . . .
C27 C 0.41497(9) 1.03380(14) 0.06864(11) 0.0588(4) Uani 1 1 d . . . . .
H27 H 0.4022 1.0693 0.0085 0.071 Uiso 1 1 calc R U . . .
C28 C 0.42403(10) 1.08555(12) 0.15884(12) 0.0569(4) Uani 1 1 d . . . . .
H28 H 0.4165 1.1558 0.1594 0.068 Uiso 1 1 calc R U . . .
C29 C 0.44420(8) 1.03351(10) 0.24857(10) 0.0454(3) Uani 1 1 d . . . . .
H29 H 0.4501 1.0683 0.3095 0.054 Uiso 1 1 calc R U . . .
C30 C 0.13552(6) 0.58585(9) 0.47309(9) 0.0342(2) Uani 1 1 d . . . . .
C31 C 0.12977(8) 0.49743(10) 0.41572(11) 0.0472(3) Uani 1 1 d . . . . .
H31 H 0.0970 0.4954 0.3546 0.057 Uiso 1 1 calc R U . . .
C32 C 0.17248(10) 0.41208(12) 0.44884(15) 0.0612(4) Uani 1 1 d . . . . .
H32 H 0.1682 0.3534 0.4095 0.073 Uiso 1 1 calc R U . . .
C33 C 0.22064(9) 0.41317(12) 0.53833(15) 0.0646(5) Uani 1 1 d . . . . .
H33 H 0.2492 0.3556 0.5598 0.077 Uiso 1 1 calc R U . . .
C34 C 0.22682(11) 0.49989(14) 0.59663(14) 0.0681(5) Uani 1 1 d . . . . .
H34 H 0.2593 0.5008 0.6580 0.082 Uiso 1 1 calc R U . . .
C35 C 0.18461(9) 0.58598(12) 0.56398(11) 0.0535(4) Uani 1 1 d . . . . .
H35 H 0.1893 0.6445 0.6036 0.064 Uiso 1 1 calc R U . . .
N1 N 0.48726(5) 0.87863(8) 0.33890(7) 0.0332(2) Uani 1 1 d . . . . .
N2 N 0.49707(5) 0.80910(8) 0.49227(8) 0.0372(2) Uani 1 1 d . . . . .
B1 B 0.06537(8) 0.84132(12) 0.30325(11) 0.0404(3) Uani 1 1 d . . . . .
H1 H 0.0838 0.8847 0.2417 0.049 Uiso 1 1 calc R U . . .
B2 B 0.07667(8) 0.88950(11) 0.42789(12) 0.0399(3) Uani 1 1 d . . . . .
H2 H 0.1028 0.9644 0.4476 0.048 Uiso 1 1 calc R U . . .
B3 B -0.01549(8) 0.87694(13) 0.35652(13) 0.0455(3) Uani 1 1 d . . . . .
H3 H -0.0501 0.9438 0.3295 0.055 Uiso 1 1 calc R U . . .
B4 B -0.01674(8) 0.76326(13) 0.28367(11) 0.0423(3) Uani 1 1 d . . . . .
H4A H -0.0518 0.7561 0.2090 0.051 Uiso 1 1 calc R U . . .
B5 B 0.07386(7) 0.70599(11) 0.31171(10) 0.0350(3) Uani 1 1 d . . . . .
H5A H 0.0989 0.6609 0.2567 0.042 Uiso 1 1 calc R U . . .
B6 B 0.09154(7) 0.78412(10) 0.51126(10) 0.0337(3) Uani 1 1 d . . . . .
H6 H 0.1282 0.7896 0.5850 0.040 Uiso 1 1 calc R U . . .
B7 B 0.00135(8) 0.84208(12) 0.48603(12) 0.0412(3) Uani 1 1 d . . . . .
H7A H -0.0218 0.8863 0.5433 0.049 Uiso 1 1 calc R U . . .
B8 B -0.05707(7) 0.76450(12) 0.39638(11) 0.0414(3) Uani 1 1 d . . . . .
H8A H -0.1185 0.7586 0.3950 0.050 Uiso 1 1 calc R U . . .
B9 B -0.00242(7) 0.65849(12) 0.36834(10) 0.0373(3) Uani 1 1 d . . . . .
H9 H -0.0279 0.5832 0.3489 0.045 Uiso 1 1 calc R U . . .
B10 B 0.00909(7) 0.70675(11) 0.49275(10) 0.0358(3) Uani 1 1 d . . . . .
H10 H -0.0087 0.6628 0.5543 0.043 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 C30 1.5034(16) . ?
C1 B10 1.7146(17) . ?
C1 B9 1.7176(17) . ?
C1 B6 1.7224(17) . ?
C1 B5 1.7268(17) . ?
C1 C2 1.7278(16) . ?
C2 C3 1.5114(15) . ?
C2 B2 1.7068(18) . ?
C2 B1 1.7105(18) . ?
C2 B5 1.7274(17) . ?
C2 B6 1.7314(17) . ?
C3 C8 1.3882(17) . ?
C3 C4 1.3896(17) . ?
C4 C5 1.3845(17) . ?
C5 C6 1.3914(18) . ?
C6 C7 1.3888(18) . ?
C6 C9 1.4797(15) . ?
C7 C8 1.3915(17) . ?
C9 N2 1.3206(15) . ?
C9 N1 1.3807(15) . ?
C10 C11 1.3750(16) . ?
C10 N1 1.3938(14) . ?
C10 C23 1.4455(15) . ?
C11 N2 1.3799(14) . ?
C11 C12 1.4363(16) . ?
C12 C13 1.4044(17) . ?
C12 C17 1.4158(16) . ?
C13 C14 1.3766(18) . ?
C14 C15 1.390(2) . ?
C15 C16 1.368(2) . ?
C16 C17 1.4163(17) . ?
C17 C18 1.4593(17) . ?
C18 C19 1.4127(16) . ?
C18 C23 1.4281(16) . ?
C19 C20 1.364(2) . ?
C20 C21 1.393(2) . ?
C21 C22 1.3763(19) . ?
C22 C23 1.4108(17) . ?
C24 C25 1.3807(17) . ?
C24 C29 1.3825(18) . ?
C24 N1 1.4432(15) . ?
C25 C26 1.386(2) . ?
C26 C27 1.381(2) . ?
C27 C28 1.379(2) . ?
C28 C29 1.384(2) . ?
C30 C35 1.3862(19) . ?
C30 C31 1.3871(18) . ?
C31 C32 1.386(2) . ?
C32 C33 1.363(3) . ?
C33 C34 1.375(3) . ?
C34 C35 1.388(2) . ?
B1 B4 1.774(2) . ?
B1 B2 1.776(2) . ?
B1 B3 1.780(2) . ?
B1 B5 1.781(2) . ?
B2 B6 1.773(2) . ?
B2 B3 1.776(2) . ?
B2 B7 1.779(2) . ?
B3 B8 1.773(2) . ?
B3 B4 1.782(2) . ?
B3 B7 1.783(2) . ?
B4 B5 1.770(2) . ?
B4 B9 1.777(2) . ?
B4 B8 1.787(2) . ?
B5 B9 1.7823(19) . ?
B6 B7 1.7656(19) . ?
B6 B10 1.7735(19) . ?
B7 B10 1.779(2) . ?
B7 B8 1.781(2) . ?
B8 B9 1.774(2) . ?
B8 B10 1.777(2) . ?
B9 B10 1.7734(19) . ?

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
C30 C1 B10 121.49(10) . . ?
C30 C1 B9 120.74(10) . . ?
B10 C1 B9 62.22(8) . . ?
C30 C1 B6 119.27(9) . . ?
B10 C1 B6 62.13(7) . . ?
B9 C1 B6 112.56(9) . . ?
C30 C1 B5 117.55(9) . . ?
B10 C1 B5 113.03(9) . . ?
B9 C1 B5 62.32(8) . . ?
B6 C1 B5 111.35(9) . . ?
C30 C1 C2 119.59(9) . . ?
B10 C1 C2 109.90(9) . . ?
B9 C1 C2 109.65(9) . . ?
B6 C1 C2 60.24(7) . . ?
B5 C1 C2 60.00(7) . . ?
C3 C2 B2 120.08(9) . . ?
C3 C2 B1 120.19(10) . . ?
B2 C2 B1 62.63(9) . . ?
C3 C2 B5 118.97(9) . . ?
B2 C2 B5 113.07(9) . . ?
B1 C2 B5 62.39(8) . . ?
C3 C2 C1 120.82(9) . . ?
B2 C2 C1 109.51(9) . . ?
B1 C2 C1 109.81(8) . . ?
B5 C2 C1 59.97(7) . . ?
C3 C2 B6 118.88(9) . . ?
B2 C2 B6 62.06(8) . . ?
B1 C2 B6 112.85(9) . . ?
B5 C2 B6 110.88(9) . . ?
C1 C2 B6 59.72(7) . . ?
C8 C3 C4 117.85(11) . . ?
C8 C3 C2 121.20(10) . . ?
C4 C3 C2 120.81(11) . . ?
C5 C4 C3 121.05(12) . . ?
C4 C5 C6 121.12(12) . . ?
C7 C6 C5 118.04(11) . . ?
C7 C6 C9 124.49(11) . . ?
C5 C6 C9 117.36(11) . . ?
C6 C7 C8 120.65(12) . . ?
C3 C8 C7 121.28(12) . . ?
N2 C9 N1 112.08(10) . . ?
N2 C9 C6 121.96(11) . . ?
N1 C9 C6 125.90(10) . . ?
C11 C10 N1 105.23(10) . . ?
C11 C10 C23 122.94(10) . . ?
N1 C10 C23 131.82(11) . . ?
C10 C11 N2 111.18(10) . . ?
C10 C11 C12 122.18(10) . . ?
N2 C11 C12 126.61(10) . . ?
C13 C12 C17 120.57(11) . . ?
C13 C12 C11 122.23(11) . . ?
C17 C12 C11 117.18(10) . . ?
C14 C13 C12 120.32(12) . . ?
C13 C14 C15 119.71(13) . . ?
C16 C15 C14 120.82(12) . . ?
C15 C16 C17 121.49(12) . . ?
C12 C17 C16 116.96(11) . . ?
C12 C17 C18 120.40(10) . . ?
C16 C17 C18 122.63(11) . . ?
C19 C18 C23 117.44(11) . . ?
C19 C18 C17 120.92(11) . . ?
C23 C18 C17 121.64(10) . . ?
C20 C19 C18 122.06(12) . . ?
C19 C20 C21 120.35(12) . . ?
C22 C21 C20 119.90(13) . . ?
C21 C22 C23 120.99(12) . . ?
C22 C23 C18 119.24(10) . . ?
C22 C23 C10 125.22(11) . . ?
C18 C23 C10 115.54(10) . . ?
C25 C24 C29 121.03(12) . . ?
C25 C24 N1 120.26(11) . . ?
C29 C24 N1 118.26(11) . . ?
C24 C25 C26 119.20(13) . . ?
C27 C26 C25 120.23(14) . . ?
C28 C27 C26 120.01(14) . . ?
C27 C28 C29 120.37(14) . . ?
C24 C29 C28 119.13(13) . . ?
C35 C30 C31 118.21(12) . . ?
C35 C30 C1 122.21(11) . . ?
C31 C30 C1 119.50(11) . . ?
C32 C31 C30 120.45(15) . . ?
C33 C32 C31 120.80(15) . . ?
C32 C33 C34 119.65(15) . . ?
C33 C34 C35 120.04(16) . . ?
C30 C35 C34 120.84(15) . . ?
C9 N1 C10 106.36(9) . . ?
C9 N1 C24 128.61(9) . . ?
C10 N1 C24 124.13(9) . . ?
C9 N2 C11 105.11(10) . . ?
C2 B1 B4 106.02(10) . . ?
C2 B1 B2 58.58(8) . . ?
B4 B1 B2 107.96(10) . . ?
C2 B1 B3 105.53(10) . . ?
B4 B1 B3 60.18(9) . . ?
B2 B1 B3 59.90(9) . . ?
C2 B1 B5 59.27(7) . . ?
B4 B1 B5 59.73(8) . . ?
B2 B1 B5 107.31(10) . . ?
B3 B1 B5 107.54(10) . . ?
C2 B2 B6 59.65(7) . . ?
C2 B2 B3 105.89(10) . . ?
B6 B2 B3 107.53(10) . . ?
C2 B2 B1 58.79(8) . . ?
B6 B2 B1 107.82(10) . . ?
B3 B2 B1 60.17(9) . . ?
C2 B2 B7 106.46(10) . . ?
B6 B2 B7 59.62(8) . . ?
B3 B2 B7 60.21(9) . . ?
B1 B2 B7 108.46(10) . . ?
B8 B3 B2 108.14(10) . . ?
B8 B3 B1 108.32(11) . . ?
B2 B3 B1 59.93(8) . . ?
B8 B3 B4 60.36(9) . . ?
B2 B3 B4 107.63(10) . . ?
B1 B3 B4 59.73(9) . . ?
B8 B3 B7 60.13(9) . . ?
B2 B3 B7 59.99(9) . . ?
B1 B3 B7 108.10(10) . . ?
B4 B3 B7 108.14(11) . . ?
B5 B4 B1 60.33(8) . . ?
B5 B4 B9 60.33(8) . . ?
B1 B4 B9 108.71(10) . . ?
B5 B4 B3 107.94(10) . . ?
B1 B4 B3 60.09(9) . . ?
B9 B4 B3 107.65(11) . . ?
B5 B4 B8 107.81(10) . . ?
B1 B4 B8 107.97(11) . . ?
B9 B4 B8 59.73(8) . . ?
B3 B4 B8 59.56(9) . . ?
C1 B5 C2 60.03(7) . . ?
C1 B5 B4 105.68(9) . . ?
C2 B5 B4 105.46(10) . . ?
C1 B5 B1 106.64(9) . . ?
C2 B5 B1 58.34(8) . . ?
B4 B5 B1 59.94(8) . . ?
C1 B5 B9 58.59(7) . . ?
C2 B5 B9 106.71(9) . . ?
B4 B5 B9 60.01(8) . . ?
B1 B5 B9 108.15(10) . . ?
C1 B6 C2 60.03(7) . . ?
C1 B6 B7 106.19(9) . . ?
C2 B6 B7 105.99(10) . . ?
C1 B6 B2 106.75(9) . . ?
C2 B6 B2 58.29(7) . . ?
B7 B6 B2 60.37(8) . . ?
C1 B6 B10 58.72(7) . . ?
C2 B6 B10 107.04(9) . . ?
B7 B6 B10 60.35(8) . . ?
B2 B6 B10 108.70(10) . . ?
B6 B7 B10 60.05(8) . . ?
B6 B7 B2 60.01(8) . . ?
B10 B7 B2 108.17(10) . . ?
B6 B7 B8 107.57(10) . . ?
B10 B7 B8 59.90(8) . . ?
B2 B7 B8 107.61(10) . . ?
B6 B7 B3 107.52(10) . . ?
B10 B7 B3 107.71(11) . . ?
B2 B7 B3 59.80(9) . . ?
B8 B7 B3 59.65(9) . . ?
B3 B8 B9 108.16(10) . . ?
B3 B8 B10 108.24(10) . . ?
B9 B8 B10 59.91(8) . . ?
B3 B8 B7 60.22(9) . . ?
B9 B8 B7 107.96(9) . . ?
B10 B8 B7 59.98(8) . . ?
B3 B8 B4 60.08(9) . . ?
B9 B8 B4 59.85(9) . . ?
B10 B8 B4 107.75(9) . . ?
B7 B8 B4 107.99(10) . . ?
C1 B9 B10 58.81(7) . . ?
C1 B9 B8 105.71(9) . . ?
B10 B9 B8 60.13(8) . . ?
C1 B9 B4 105.79(9) . . ?
B10 B9 B4 108.38(11) . . ?
B8 B9 B4 60.42(9) . . ?
C1 B9 B5 59.09(7) . . ?
B10 B9 B5 107.65(9) . . ?
B8 B9 B5 107.83(10) . . ?
B4 B9 B5 59.65(8) . . ?
C1 B10 B9 58.97(7) . . ?
C1 B10 B6 59.15(7) . . ?
B9 B10 B6 107.55(9) . . ?
C1 B10 B8 105.71(9) . . ?
B9 B10 B8 59.96(8) . . ?
B6 B10 B8 107.39(10) . . ?
C1 B10 B7 105.94(9) . . ?
B9 B10 B7 108.11(10) . . ?
B6 B10 B7 59.61(8) . . ?
B8 B10 B7 60.12(8) . . ?

_refine_diff_density_max         0.373
_refine_diff_density_min         -0.189
_refine_diff_density_rms         0.056

_shelxl_version_number           2013-4

