# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2021

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

data_PK51_B_0mb
_database_code_depnum_ccdc_archive 'CCDC 2101152'
loop_
_audit_author_name
_audit_author_address
'Maja Morawiak'
;Institute of Organic Chemistry, Pas
Poland
;
_audit_update_record             
;
2021-08-26 deposited with the CCDC.	2021-11-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C68 H70 B2 N4'
_chemical_formula_sum            'C68 H70 B2 N4'
_chemical_formula_weight         964.90

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   16.0079(13)
_cell_length_b                   12.8244(9)
_cell_length_c                   13.7166(11)
_cell_angle_alpha                90
_cell_angle_beta                 90.002(6)
_cell_angle_gamma                90
_cell_volume                     2815.9(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1801
_cell_measurement_theta_min      2.76
_cell_measurement_theta_max      65.07

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.138
_exptl_crystal_F_000             1032
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.204
_exptl_crystal_size_min          0.114
_exptl_absorpt_coefficient_mu    0.492
_shelx_estimated_absorpt_T_min   0.862
_shelx_estimated_absorpt_T_max   0.946
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.8620
_exptl_absorpt_correction_T_max  0.9460
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 Crystal selected for X-ray experiment was thin plate
 with dimensions  0.310 mm x 0204 mm x 0.114 mm
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            50300
_diffrn_reflns_av_unetI/netI     0.1893
_diffrn_reflns_av_R_equivalents  0.1183
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.760
_diffrn_reflns_theta_max         65.066
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.891
_diffrn_measured_fraction_theta_full 0.834
_diffrn_reflns_Laue_measured_fraction_max 0.891
_diffrn_reflns_Laue_measured_fraction_full 0.834
_diffrn_reflns_point_group_measured_fraction_max 0.891
_diffrn_reflns_point_group_measured_fraction_full 0.834
_reflns_number_total             4258
_reflns_number_gt                1801
_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    'SHELXL-2014 (Sheldrick, 2014)'
_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)+5.8737P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00006(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4258
_refine_ls_number_parameters     380
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2420
_refine_ls_R_factor_gt           0.0838
_refine_ls_wR_factor_ref         0.1690
_refine_ls_wR_factor_gt          0.1338
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_restrained_S_all      1.107
_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
N1 N 0.4071(3) 1.0158(3) 0.4355(3) 0.0395(12) Uani 1 1 d . . . . .
N2 N 0.5192(3) 1.1622(3) 0.2497(3) 0.0400(12) Uani 1 1 d . . . . .
C22 C 0.1092(6) 0.2970(6) 0.7271(7) 0.166(4) Uani 1 1 d . . . . .
H22A H 0.1231 0.3252 0.7899 0.248 Uiso 1 1 calc R U . . .
H22B H 0.1401 0.2339 0.7165 0.248 Uiso 1 1 calc R U . . .
H22C H 0.0504 0.2822 0.7246 0.248 Uiso 1 1 calc R U . . .
C21 C 0.1307(5) 0.3739(6) 0.6503(6) 0.107(3) Uani 1 1 d . . . . .
H21A H 0.1258 0.3406 0.5871 0.129 Uiso 1 1 calc R U . . .
H21B H 0.1884 0.3949 0.6586 0.129 Uiso 1 1 calc R U . . .
C20 C 0.0762(4) 0.4701(5) 0.6514(5) 0.076(2) Uani 1 1 d . . . . .
H20A H 0.0192 0.4499 0.6365 0.092 Uiso 1 1 calc R U . . .
H20B H 0.0766 0.4995 0.7165 0.092 Uiso 1 1 calc R U . . .
C19 C 0.1036(4) 0.5523(5) 0.5802(5) 0.075(2) Uani 1 1 d . . . . .
H19A H 0.1001 0.5234 0.5149 0.090 Uiso 1 1 calc R U . . .
H19B H 0.1618 0.5686 0.5927 0.090 Uiso 1 1 calc R U . . .
C18 C 0.0542(4) 0.6526(5) 0.5826(5) 0.072(2) Uani 1 1 d . . . . .
H18A H 0.0614 0.6854 0.6457 0.086 Uiso 1 1 calc R U . . .
H18B H -0.0046 0.6368 0.5745 0.086 Uiso 1 1 calc R U . . .
C17 C 0.0817(4) 0.7289(5) 0.5024(5) 0.076(2) Uani 1 1 d . . . . .
H17A H 0.1410 0.7424 0.5100 0.092 Uiso 1 1 calc R U . . .
H17B H 0.0739 0.6955 0.4397 0.092 Uiso 1 1 calc R U . . .
C16 C 0.0370(4) 0.8302(5) 0.5015(5) 0.078(2) Uani 1 1 d . . . . .
H16A H 0.0477 0.8661 0.5625 0.094 Uiso 1 1 calc R U . . .
H16B H -0.0226 0.8171 0.4975 0.094 Uiso 1 1 calc R U . . .
C15 C 0.0627(3) 0.9016(5) 0.4166(4) 0.0622(18) Uani 1 1 d . . . . .
H15A H 0.0519 0.8657 0.3556 0.075 Uiso 1 1 calc R U . . .
H15B H 0.0281 0.9637 0.4179 0.075 Uiso 1 1 calc R U . . .
C12 C 0.1533(3) 0.9341(4) 0.4192(5) 0.0439(15) Uani 1 1 d . . . . .
C13 C 0.2085(4) 0.9064(4) 0.3464(4) 0.0507(17) Uani 1 1 d . . . . .
H13 H 0.1890 0.8683 0.2933 0.061 Uiso 1 1 calc R U . . .
C14 C 0.2915(4) 0.9337(5) 0.3502(5) 0.0468(17) Uani 1 1 d . . . . .
C9 C 0.3209(3) 0.9916(4) 0.4273(4) 0.0366(14) Uani 1 1 d . . . . .
C1 C 0.4595(3) 0.9832(4) 0.5109(4) 0.0364(14) Uani 1 1 d . . . . .
C3 C 0.4593(4) 1.0689(4) 0.3708(4) 0.0404(15) Uani 1 1 d . . . . .
C2 C 0.5420(4) 1.0729(4) 0.4001(4) 0.0366(14) Uani 1 1 d . . . . .
C23 C 0.6084(4) 1.2589(4) 0.3790(4) 0.0395(15) Uani 1 1 d . . . . .
C28 C 0.5586(4) 1.3463(4) 0.3631(4) 0.0519(17) Uani 1 1 d . . . . .
H28 H 0.5164 1.3423 0.3167 0.062 Uiso 1 1 calc R U . . .
C27 C 0.5693(4) 1.4392(5) 0.4135(5) 0.0590(18) Uani 1 1 d . . . . .
H27 H 0.5344 1.4955 0.4005 0.071 Uiso 1 1 calc R U . . .
C26 C 0.6309(5) 1.4484(6) 0.4821(5) 0.061(2) Uani 1 1 d . . . . .
C25 C 0.6817(5) 1.3641(6) 0.5011(5) 0.0562(18) Uani 1 1 d . . . . .
C24 C 0.6705(4) 1.2708(5) 0.4506(4) 0.0483(17) Uani 1 1 d . . . . .
C29 C 0.6737(4) 1.0915(4) 0.2781(4) 0.0411(15) Uani 1 1 d . . . . .
C34 C 0.7523(4) 1.1378(5) 0.2710(4) 0.0551(18) Uani 1 1 d . . . . .
H34 H 0.7588 1.2060 0.2926 0.066 Uiso 1 1 calc R U . . .
C33 C 0.8210(5) 1.0863(8) 0.2331(5) 0.071(2) Uani 1 1 d . . . . .
C32 C 0.8128(6) 0.9855(8) 0.1995(6) 0.081(3) Uani 1 1 d . . . . .
C31 C 0.7363(6) 0.9378(6) 0.2033(5) 0.071(2) Uani 1 1 d . . . . .
C30 C 0.6680(5) 0.9902(5) 0.2426(4) 0.0539(18) Uani 1 1 d . . . . .
C4 C 0.4430(4) 1.1263(4) 0.2816(4) 0.0397(15) Uani 1 1 d . . . . .
C5 C 0.3705(4) 1.1495(5) 0.2311(5) 0.0513(17) Uani 1 1 d . . . . .
C6 C 0.3770(5) 1.2070(5) 0.1458(5) 0.0573(19) Uani 1 1 d . . . . .
C7 C 0.4539(4) 1.2387(4) 0.1121(4) 0.0538(17) Uani 1 1 d . . . . .
H7 H 0.4583 1.2750 0.0536 0.065 Uiso 1 1 calc R U . . .
C8 C 0.5237(4) 1.2164(4) 0.1653(4) 0.0470(16) Uani 1 1 d . . . . .
H8 H 0.5755 1.2389 0.1431 0.056 Uiso 1 1 calc R U . . .
C11 C 0.1832(4) 0.9939(5) 0.4955(4) 0.0518(17) Uani 1 1 d . . . . .
H11 H 0.1469 1.0157 0.5443 0.062 Uiso 1 1 calc R U . . .
C10 C 0.2664(4) 1.0216(5) 0.4998(5) 0.0463(17) Uani 1 1 d . . . . .
B1 B 0.5943(4) 1.1464(5) 0.3283(4) 0.0390(17) Uani 1 1 d . . . . .
H6 H 0.326(3) 1.224(4) 0.109(4) 0.08(2) Uiso 1 1 d . . . . .
H25 H 0.727(3) 1.365(4) 0.548(4) 0.06(2) Uiso 1 1 d . . . . .
H26 H 0.640(4) 1.515(5) 0.516(4) 0.11(3) Uiso 1 1 d . . . . .
H24 H 0.706(3) 1.211(4) 0.466(3) 0.055(19) Uiso 1 1 d . . . . .
H33 H 0.877(4) 1.121(4) 0.235(4) 0.07(2) Uiso 1 1 d . . . . .
H10 H 0.287(3) 1.062(3) 0.551(3) 0.034(15) Uiso 1 1 d . . . . .
H5 H 0.314(3) 1.126(3) 0.255(3) 0.046(17) Uiso 1 1 d . . . . .
H30 H 0.614(3) 0.951(4) 0.248(4) 0.06(2) Uiso 1 1 d . . . . .
H14 H 0.331(3) 0.911(4) 0.300(4) 0.061(19) Uiso 1 1 d . . . . .
H31 H 0.728(4) 0.869(5) 0.183(4) 0.09(3) Uiso 1 1 d . . . . .
H32 H 0.864(4) 0.952(5) 0.174(5) 0.12(3) Uiso 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
N1 C1 1.396(6) . ?
N1 C3 1.397(6) . ?
N1 C9 1.418(6) . ?
N2 C8 1.352(6) . ?
N2 C4 1.374(6) . ?
N2 B1 1.627(7) . ?
C22 C21 1.484(9) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C21 C20 1.509(8) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C20 C19 1.503(7) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C19 C18 1.509(7) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C18 C17 1.536(7) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C17 C16 1.483(7) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C16 C15 1.538(7) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C15 C12 1.509(7) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C12 C13 1.381(7) . ?
C12 C11 1.383(7) . ?
C13 C14 1.376(7) . ?
C13 H13 0.9300 . ?
C14 C9 1.375(7) . ?
C14 H14 0.98(5) . ?
C9 C10 1.379(7) . ?
C1 C1 1.398(9) 3_676 ?
C1 C2 1.418(7) 3_676 ?
C3 C2 1.384(6) . ?
C3 C4 1.451(7) . ?
C2 C1 1.418(7) 3_676 ?
C2 B1 1.599(8) . ?
C23 C28 1.393(7) . ?
C23 C24 1.406(7) . ?
C23 B1 1.617(8) . ?
C28 C27 1.387(7) . ?
C28 H28 0.9300 . ?
C27 C26 1.369(8) . ?
C27 H27 0.9300 . ?
C26 C25 1.377(8) . ?
C26 H26 0.98(6) . ?
C25 C24 1.394(8) . ?
C25 H25 0.97(5) . ?
C24 H24 0.97(5) . ?
C29 C34 1.395(7) . ?
C29 C30 1.390(7) . ?
C29 B1 1.608(8) . ?
C34 C33 1.384(8) . ?
C34 H34 0.9300 . ?
C33 C32 1.378(10) . ?
C33 H33 1.00(5) . ?
C32 C31 1.370(10) . ?
C32 H32 1.00(7) . ?
C31 C30 1.392(8) . ?
C31 H31 0.93(6) . ?
C30 H30 1.00(5) . ?
C4 C5 1.384(7) . ?
C5 C6 1.387(8) . ?
C5 H5 1.00(4) . ?
C6 C7 1.378(8) . ?
C6 H6 0.99(5) . ?
C7 C8 1.365(7) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C11 C10 1.379(7) . ?
C11 H11 0.9300 . ?
C10 H10 0.94(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
C1 N1 C3 104.9(4) . . ?
C1 N1 C9 125.3(4) . . ?
C3 N1 C9 129.7(5) . . ?
C8 N2 C4 119.5(5) . . ?
C8 N2 B1 126.2(5) . . ?
C4 N2 B1 113.8(5) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C22 C21 C20 113.7(7) . . ?
C22 C21 H21A 108.8 . . ?
C20 C21 H21A 108.8 . . ?
C22 C21 H21B 108.8 . . ?
C20 C21 H21B 108.8 . . ?
H21A C21 H21B 107.7 . . ?
C19 C20 C21 113.5(6) . . ?
C19 C20 H20A 108.9 . . ?
C21 C20 H20A 108.9 . . ?
C19 C20 H20B 108.9 . . ?
C21 C20 H20B 108.9 . . ?
H20A C20 H20B 107.7 . . ?
C20 C19 C18 115.5(5) . . ?
C20 C19 H19A 108.4 . . ?
C18 C19 H19A 108.4 . . ?
C20 C19 H19B 108.4 . . ?
C18 C19 H19B 108.4 . . ?
H19A C19 H19B 107.5 . . ?
C19 C18 C17 112.2(5) . . ?
C19 C18 H18A 109.2 . . ?
C17 C18 H18A 109.2 . . ?
C19 C18 H18B 109.2 . . ?
C17 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
C16 C17 C18 115.2(5) . . ?
C16 C17 H17A 108.5 . . ?
C18 C17 H17A 108.5 . . ?
C16 C17 H17B 108.5 . . ?
C18 C17 H17B 108.5 . . ?
H17A C17 H17B 107.5 . . ?
C17 C16 C15 113.5(5) . . ?
C17 C16 H16A 108.9 . . ?
C15 C16 H16A 108.9 . . ?
C17 C16 H16B 108.9 . . ?
C15 C16 H16B 108.9 . . ?
H16A C16 H16B 107.7 . . ?
C12 C15 C16 113.8(5) . . ?
C12 C15 H15A 108.8 . . ?
C16 C15 H15A 108.8 . . ?
C12 C15 H15B 108.8 . . ?
C16 C15 H15B 108.8 . . ?
H15A C15 H15B 107.7 . . ?
C13 C12 C11 117.9(5) . . ?
C13 C12 C15 121.8(6) . . ?
C11 C12 C15 120.2(6) . . ?
C12 C13 C14 121.7(6) . . ?
C12 C13 H13 119.1 . . ?
C14 C13 H13 119.1 . . ?
C9 C14 C13 119.8(6) . . ?
C9 C14 H14 119(3) . . ?
C13 C14 H14 121(3) . . ?
C10 C9 C14 119.3(6) . . ?
C10 C9 N1 119.8(5) . . ?
C14 C9 N1 120.8(5) . . ?
N1 C1 C1 107.8(6) . 3_676 ?
N1 C1 C2 141.3(5) . 3_676 ?
C1 C1 C2 110.9(6) 3_676 3_676 ?
C2 C3 N1 113.9(5) . . ?
C2 C3 C4 113.5(5) . . ?
N1 C3 C4 132.5(6) . . ?
C3 C2 C1 102.4(5) . 3_676 ?
C3 C2 B1 110.1(5) . . ?
C1 C2 B1 147.0(5) 3_676 . ?
C28 C23 C24 115.2(5) . . ?
C28 C23 B1 124.8(5) . . ?
C24 C23 B1 119.8(5) . . ?
C27 C28 C23 122.8(6) . . ?
C27 C28 H28 118.6 . . ?
C23 C28 H28 118.6 . . ?
C26 C27 C28 120.4(6) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C27 C26 C25 119.1(7) . . ?
C27 C26 H26 121(4) . . ?
C25 C26 H26 120(4) . . ?
C26 C25 C24 120.3(7) . . ?
C26 C25 H25 124(3) . . ?
C24 C25 H25 116(3) . . ?
C25 C24 C23 122.1(7) . . ?
C25 C24 H24 119(3) . . ?
C23 C24 H24 119(3) . . ?
C34 C29 C30 115.6(6) . . ?
C34 C29 B1 123.8(5) . . ?
C30 C29 B1 120.5(5) . . ?
C29 C34 C33 122.7(7) . . ?
C29 C34 H34 118.6 . . ?
C33 C34 H34 118.6 . . ?
C32 C33 C34 119.8(8) . . ?
C32 C33 H33 121(3) . . ?
C34 C33 H33 119(3) . . ?
C31 C32 C33 119.4(8) . . ?
C31 C32 H32 124(4) . . ?
C33 C32 H32 117(4) . . ?
C32 C31 C30 120.1(8) . . ?
C32 C31 H31 122(4) . . ?
C30 C31 H31 118(4) . . ?
C29 C30 C31 122.3(7) . . ?
C29 C30 H30 120(3) . . ?
C31 C30 H30 118(3) . . ?
N2 C4 C5 120.9(5) . . ?
N2 C4 C3 106.1(5) . . ?
C5 C4 C3 133.0(6) . . ?
C4 C5 C6 118.3(6) . . ?
C4 C5 H5 121(3) . . ?
C6 C5 H5 120(3) . . ?
C5 C6 C7 120.5(7) . . ?
C5 C6 H6 119(3) . . ?
C7 C6 H6 120(3) . . ?
C8 C7 C6 119.3(6) . . ?
C8 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
N2 C8 C7 121.5(5) . . ?
N2 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C10 C11 C12 120.6(6) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C9 C10 C11 120.6(6) . . ?
C9 C10 H10 118(3) . . ?
C11 C10 H10 121(3) . . ?
C29 B1 C2 114.8(5) . . ?
C29 B1 C23 117.7(5) . . ?
C2 B1 C23 109.5(4) . . ?
C29 B1 N2 110.8(4) . . ?
C2 B1 N2 95.4(4) . . ?
C23 B1 N2 106.1(4) . . ?

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
C22 C21 C20 C19 174.3(6) . . . . ?
C21 C20 C19 C18 -176.5(6) . . . . ?
C20 C19 C18 C17 -175.6(5) . . . . ?
C19 C18 C17 C16 -178.9(6) . . . . ?
C18 C17 C16 C15 -176.6(5) . . . . ?
C17 C16 C15 C12 -62.8(7) . . . . ?
C16 C15 C12 C13 117.0(6) . . . . ?
C16 C15 C12 C11 -63.5(7) . . . . ?
C11 C12 C13 C14 2.3(8) . . . . ?
C15 C12 C13 C14 -178.2(5) . . . . ?
C12 C13 C14 C9 -1.2(8) . . . . ?
C13 C14 C9 C10 0.0(8) . . . . ?
C13 C14 C9 N1 176.5(5) . . . . ?
C1 N1 C9 C10 59.6(7) . . . . ?
C3 N1 C9 C10 -125.2(6) . . . . ?
C1 N1 C9 C14 -116.9(6) . . . . ?
C3 N1 C9 C14 58.3(7) . . . . ?
C3 N1 C1 C1 -0.3(7) . . . 3_676 ?
C9 N1 C1 C1 175.9(5) . . . 3_676 ?
C3 N1 C1 C2 -179.1(6) . . . 3_676 ?
C9 N1 C1 C2 -2.8(10) . . . 3_676 ?
C1 N1 C3 C2 -0.3(6) . . . . ?
C9 N1 C3 C2 -176.3(5) . . . . ?
C1 N1 C3 C4 -175.9(5) . . . . ?
C9 N1 C3 C4 8.2(9) . . . . ?
N1 C3 C2 C1 0.8(6) . . . 3_676 ?
C4 C3 C2 C1 177.2(4) . . . 3_676 ?
N1 C3 C2 B1 -173.3(4) . . . . ?
C4 C3 C2 B1 3.2(6) . . . . ?
C24 C23 C28 C27 0.4(8) . . . . ?
B1 C23 C28 C27 175.2(5) . . . . ?
C23 C28 C27 C26 0.2(9) . . . . ?
C28 C27 C26 C25 -0.5(9) . . . . ?
C27 C26 C25 C24 0.2(10) . . . . ?
C26 C25 C24 C23 0.5(9) . . . . ?
C28 C23 C24 C25 -0.7(8) . . . . ?
B1 C23 C24 C25 -175.8(5) . . . . ?
C30 C29 C34 C33 -1.3(8) . . . . ?
B1 C29 C34 C33 175.7(5) . . . . ?
C29 C34 C33 C32 0.7(10) . . . . ?
C34 C33 C32 C31 0.6(11) . . . . ?
C33 C32 C31 C30 -1.2(11) . . . . ?
C34 C29 C30 C31 0.6(8) . . . . ?
B1 C29 C30 C31 -176.5(5) . . . . ?
C32 C31 C30 C29 0.6(10) . . . . ?
C8 N2 C4 C5 -3.3(7) . . . . ?
B1 N2 C4 C5 169.0(5) . . . . ?
C8 N2 C4 C3 178.0(4) . . . . ?
B1 N2 C4 C3 -9.7(6) . . . . ?
C2 C3 C4 N2 4.1(6) . . . . ?
N1 C3 C4 N2 179.7(5) . . . . ?
C2 C3 C4 C5 -174.4(6) . . . . ?
N1 C3 C4 C5 1.2(10) . . . . ?
N2 C4 C5 C6 2.0(8) . . . . ?
C3 C4 C5 C6 -179.7(6) . . . . ?
C4 C5 C6 C7 0.9(9) . . . . ?
C5 C6 C7 C8 -2.5(9) . . . . ?
C4 N2 C8 C7 1.7(7) . . . . ?
B1 N2 C8 C7 -169.5(5) . . . . ?
C6 C7 C8 N2 1.1(8) . . . . ?
C13 C12 C11 C10 -2.2(8) . . . . ?
C15 C12 C11 C10 178.3(5) . . . . ?
C14 C9 C10 C11 0.0(8) . . . . ?
N1 C9 C10 C11 -176.6(5) . . . . ?
C12 C11 C10 C9 1.1(8) . . . . ?
C34 C29 B1 C2 -134.9(5) . . . . ?
C30 C29 B1 C2 41.9(7) . . . . ?
C34 C29 B1 C23 -3.8(8) . . . . ?
C30 C29 B1 C23 173.0(5) . . . . ?
C34 C29 B1 N2 118.5(5) . . . . ?
C30 C29 B1 N2 -64.7(6) . . . . ?
C3 C2 B1 C29 -123.5(5) . . . . ?
C1 C2 B1 C29 67.2(10) 3_676 . . . ?
C3 C2 B1 C23 101.6(5) . . . . ?
C1 C2 B1 C23 -67.7(10) 3_676 . . . ?
C3 C2 B1 N2 -7.6(5) . . . . ?
C1 C2 B1 N2 -176.9(7) 3_676 . . . ?
C28 C23 B1 C29 130.5(5) . . . . ?
C24 C23 B1 C29 -54.9(7) . . . . ?
C28 C23 B1 C2 -96.0(6) . . . . ?
C24 C23 B1 C2 78.6(6) . . . . ?
C28 C23 B1 N2 5.9(7) . . . . ?
C24 C23 B1 N2 -179.5(5) . . . . ?
C8 N2 B1 C29 -58.5(7) . . . . ?
C4 N2 B1 C29 129.8(5) . . . . ?
C8 N2 B1 C2 -177.6(4) . . . . ?
C4 N2 B1 C2 10.7(5) . . . . ?
C8 N2 B1 C23 70.3(6) . . . . ?
C4 N2 B1 C23 -101.4(5) . . . . ?

_refine_diff_density_max         0.243
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.052

_shelxl_version_number           2014-3

