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

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

data_201217_LIUGUANTING_2_a
_database_code_depnum_ccdc_archive 'CCDC 2073312'
loop_
_audit_author_name
_audit_author_address
'Hiroshi Katagiri'
;Yamagata University
Japan
;
_audit_update_record             
;
2021-03-26 deposited with the CCDC.	2021-05-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H29 B N2'
_chemical_formula_sum            'C36 H29 B N2'
_chemical_formula_weight         500.42

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   15.4909(12)
_cell_length_b                   12.5886(6)
_cell_length_c                   15.0722(12)
_cell_angle_alpha                90
_cell_angle_beta                 118.225(10)
_cell_angle_gamma                90
_cell_volume                     2589.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150
_cell_measurement_reflns_used    3192
_cell_measurement_theta_min      2.2250
_cell_measurement_theta_max      22.4200

_exptl_crystal_description       Block
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_F_000             1056
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.074
_shelx_estimated_absorpt_T_min   0.982
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_T_min  0.96230
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.933
_oxdiff_exptl_absorpt_empirical_full_max 1.096
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating Anode'
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): fixed-chi single'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            35660
_diffrn_reflns_av_unetI/netI     0.0613
_diffrn_reflns_av_R_equivalents  0.0878
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.985
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5945
_reflns_number_gt                3767
_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       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT2014 (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL2018 (Sheldrick, 2015b)'
_computing_molecular_graphics    'PLATON (Spek, 2020)'
_computing_publication_material  'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_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)+(0.0530P)²+0.3251P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5945
_refine_ls_number_parameters     356
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0956
_refine_ls_R_factor_gt           0.0522
_refine_ls_wR_factor_ref         0.1329
_refine_ls_wR_factor_gt          0.1125
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_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 0.61302(14) 0.07151(14) 0.42261(13) 0.0335(4) Uani 1 1 d . . . . .
H1 H 0.680499 0.089266 0.451028 0.040 Uiso 1 1 calc R U . . .
C2 C 0.58243(16) -0.03188(15) 0.39361(14) 0.0397(5) Uani 1 1 d . . . . .
H2 H 0.628848 -0.085079 0.400970 0.048 Uiso 1 1 calc R U . . .
C3 C 0.48456(17) -0.05788(16) 0.35401(15) 0.0442(5) Uani 1 1 d . . . . .
H3 H 0.463483 -0.128811 0.333843 0.053 Uiso 1 1 calc R U . . .
C4 C 0.41744(16) 0.01970(15) 0.34384(15) 0.0408(5) Uani 1 1 d . . . . .
H4 H 0.350411 0.000922 0.317814 0.049 Uiso 1 1 calc R U . . .
C5 C 0.37698(13) 0.21547(15) 0.36094(14) 0.0340(4) Uani 1 1 d . . . . .
C6 C 0.36395(15) 0.28641(15) 0.27228(14) 0.0402(5) Uani 1 1 d . . . . .
H18 H 0.321486 0.346624 0.266472 0.060 Uiso 1 1 calc R U . . .
H19 H 0.334027 0.244973 0.209826 0.060 Uiso 1 1 calc R U . . .
H20 H 0.428030 0.312813 0.284096 0.060 Uiso 1 1 calc R U . . .
C7 C 0.27598(14) 0.17692(18) 0.34008(16) 0.0471(5) Uani 1 1 d . . . . .
H21 H 0.282264 0.130900 0.395265 0.071 Uiso 1 1 calc R U . . .
H22 H 0.245939 0.136916 0.276779 0.071 Uiso 1 1 calc R U . . .
H23 H 0.234707 0.238128 0.334757 0.071 Uiso 1 1 calc R U . . .
C8 C 0.38104(14) 0.32234(15) 0.50860(14) 0.0360(5) Uani 1 1 d . . . . .
H5 H 0.314059 0.305967 0.486392 0.043 Uiso 1 1 calc R U . . .
C9 C 0.43004(14) 0.38885(15) 0.59125(14) 0.0361(5) Uani 1 1 d . . . . .
H6 H 0.396669 0.416940 0.625126 0.043 Uiso 1 1 calc R U . . .
C10 C 0.52642(14) 0.41384(14) 0.62378(14) 0.0322(4) Uani 1 1 d . . . . .
H7 H 0.558372 0.461205 0.678942 0.039 Uiso 1 1 calc R U . . .
C11 C 0.76861(13) 0.45796(14) 0.79167(13) 0.0315(4) Uani 1 1 d . . . . .
H8 H 0.715226 0.429642 0.798513 0.038 Uiso 1 1 calc R U . . .
C12 C 0.84562(14) 0.50275(15) 0.87396(15) 0.0355(4) Uani 1 1 d . . . . .
H9 H 0.845021 0.506184 0.936629 0.043 Uiso 1 1 calc R U . . .
C13 C 0.92423(14) 0.54292(15) 0.86485(14) 0.0354(5) Uani 1 1 d . . . . .
H10 H 0.977509 0.573495 0.922255 0.042 Uiso 1 1 calc R U . . .
C14 C 1.01611(13) 0.57607(15) 0.76481(14) 0.0362(5) Uani 1 1 d . . . . .
C15 C 1.08433(16) 0.64810(19) 0.85145(16) 0.0534(6) Uani 1 1 d . . . . .
H24 H 1.139415 0.670292 0.840873 0.080 Uiso 1 1 calc R U . . .
H25 H 1.109164 0.609236 0.915178 0.080 Uiso 1 1 calc R U . . .
H26 H 1.048119 0.710928 0.853824 0.080 Uiso 1 1 calc R U . . .
C16 C 1.07407(15) 0.47750(18) 0.76293(18) 0.0535(6) Uani 1 1 d . . . . .
H27 H 1.031112 0.430641 0.707654 0.080 Uiso 1 1 calc R U . . .
H28 H 1.098492 0.439366 0.826994 0.080 Uiso 1 1 calc R U . . .
H29 H 1.129486 0.499744 0.752937 0.080 Uiso 1 1 calc R U . . .
C17 C 1.01378(14) 0.72416(16) 0.64783(15) 0.0399(5) Uani 1 1 d . . . . .
H11 H 1.066350 0.758373 0.703219 0.048 Uiso 1 1 calc R U . . .
C18 C 0.97667(16) 0.76833(17) 0.55357(17) 0.0486(6) Uani 1 1 d . . . . .
H12 H 1.004512 0.831813 0.544187 0.058 Uiso 1 1 calc R U . . .
C19 C 0.89929(15) 0.72110(16) 0.47256(16) 0.0442(5) Uani 1 1 d . . . . .
H13 H 0.874155 0.751496 0.407333 0.053 Uiso 1 1 calc R U . . .
C20 C 0.85840(14) 0.62928(15) 0.48662(14) 0.0341(4) Uani 1 1 d . . . . .
H14 H 0.804006 0.597317 0.431297 0.041 Uiso 1 1 calc R U . . .
C21 C 0.82330(14) 0.39337(14) 0.45007(14) 0.0346(4) Uani 1 1 d . . . . .
H15 H 0.880634 0.422752 0.451948 0.042 Uiso 1 1 calc R U . . .
C22 C 0.76559(14) 0.32263(15) 0.37532(14) 0.0361(5) Uani 1 1 d . . . . .
H16 H 0.783485 0.305023 0.324906 0.043 Uiso 1 1 calc R U . . .
C23 C 0.68305(13) 0.27669(14) 0.37119(14) 0.0323(4) Uani 1 1 d . . . . .
H17 H 0.643883 0.229592 0.317982 0.039 Uiso 1 1 calc R U . . .
C24 C 0.54471(14) 0.14887(14) 0.40994(13) 0.0307(4) Uani 1 1 d . . . . .
C25 C 0.44569(14) 0.12470(14) 0.37082(13) 0.0330(4) Uani 1 1 d . . . . .
C26 C 0.42776(13) 0.27934(14) 0.45784(14) 0.0314(4) Uani 1 1 d . . . . .
C27 C 0.57943(13) 0.37136(13) 0.57782(13) 0.0292(4) Uani 1 1 d . . . . .
C28 C 0.76641(13) 0.45276(13) 0.69769(13) 0.0285(4) Uani 1 1 d . . . . .
C29 C 0.92768(13) 0.53998(14) 0.77527(14) 0.0303(4) Uani 1 1 d . . . . .
C30 C 0.97605(13) 0.63087(14) 0.66357(14) 0.0321(4) Uani 1 1 d . . . . .
C31 C 0.89677(13) 0.58383(14) 0.58147(13) 0.0291(4) Uani 1 1 d . . . . .
C32 C 0.79562(13) 0.42077(13) 0.52277(13) 0.0285(4) Uani 1 1 d . . . . .
C33 C 0.65798(13) 0.30050(13) 0.44644(14) 0.0288(4) Uani 1 1 d . . . . .
C34 C 0.52778(13) 0.30266(14) 0.49524(13) 0.0281(4) Uani 1 1 d . . . . .
C35 C 0.84764(13) 0.49476(13) 0.69161(13) 0.0280(4) Uani 1 1 d . . . . .
C36 C 0.71340(13) 0.37345(13) 0.52316(13) 0.0270(4) Uani 1 1 d . . . . .
N1 N 0.85124(11) 0.49397(11) 0.59950(11) 0.0290(3) Uani 1 1 d . . . . .
N2 N 0.57501(11) 0.25491(11) 0.44530(11) 0.0294(4) Uani 1 1 d . . . . .
B1 B 0.68491(15) 0.40050(15) 0.60334(16) 0.0285(5) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.383(3) . ?
C1 C24 1.383(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.381(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.381(3) . ?
C3 H3 0.9500 . ?
C4 C25 1.391(3) . ?
C4 H4 0.9500 . ?
C5 C25 1.520(3) . ?
C5 C26 1.521(3) . ?
C5 C7 1.522(3) . ?
C5 C6 1.539(3) . ?
C6 H18 0.9800 . ?
C6 H19 0.9800 . ?
C6 H20 0.9800 . ?
C7 H21 0.9800 . ?
C7 H22 0.9800 . ?
C7 H23 0.9800 . ?
C8 C26 1.388(2) . ?
C8 C9 1.391(3) . ?
C8 H5 0.9500 . ?
C9 C10 1.370(3) . ?
C9 H6 0.9500 . ?
C10 C27 1.406(2) . ?
C10 H7 0.9500 . ?
C11 C12 1.371(3) . ?
C11 C28 1.402(2) . ?
C11 H8 0.9500 . ?
C12 C13 1.384(3) . ?
C12 H9 0.9500 . ?
C13 C29 1.377(3) . ?
C13 H10 0.9500 . ?
C14 C30 1.514(3) . ?
C14 C29 1.520(3) . ?
C14 C15 1.529(3) . ?
C14 C16 1.540(3) . ?
C15 H24 0.9800 . ?
C15 H25 0.9800 . ?
C15 H26 0.9800 . ?
C16 H27 0.9800 . ?
C16 H28 0.9800 . ?
C16 H29 0.9800 . ?
C17 C18 1.373(3) . ?
C17 C30 1.381(3) . ?
C17 H11 0.9500 . ?
C18 C19 1.377(3) . ?
C18 H12 0.9500 . ?
C19 C20 1.382(3) . ?
C19 H13 0.9500 . ?
C20 C31 1.386(2) . ?
C20 H14 0.9500 . ?
C21 C22 1.382(3) . ?
C21 C32 1.396(2) . ?
C21 H15 0.9500 . ?
C22 C23 1.378(3) . ?
C22 H16 0.9500 . ?
C23 C33 1.394(2) . ?
C23 H17 0.9500 . ?
C24 C25 1.392(3) . ?
C24 N2 1.432(2) . ?
C26 C34 1.407(2) . ?
C27 C34 1.413(2) . ?
C27 B1 1.535(3) . ?
C28 C35 1.407(2) . ?
C28 B1 1.533(3) . ?
C29 C35 1.404(2) . ?
C30 C31 1.397(2) . ?
C31 N1 1.426(2) . ?
C32 C36 1.409(2) . ?
C32 N1 1.409(2) . ?
C33 N2 1.400(2) . ?
C33 C36 1.407(2) . ?
C34 N2 1.409(2) . ?
C35 N1 1.416(2) . ?
C36 B1 1.509(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C24 119.56(18) . . ?
C2 C1 H1 120.2 . . ?
C24 C1 H1 120.2 . . ?
C3 C2 C1 120.12(19) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C2 C3 C4 119.70(18) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C25 121.54(19) . . ?
C3 C4 H4 119.2 . . ?
C25 C4 H4 119.2 . . ?
C25 C5 C26 106.46(15) . . ?
C25 C5 C7 112.60(16) . . ?
C26 C5 C7 112.41(16) . . ?
C25 C5 C6 108.64(15) . . ?
C26 C5 C6 108.84(15) . . ?
C7 C5 C6 107.80(16) . . ?
C5 C6 H18 109.5 . . ?
C5 C6 H19 109.5 . . ?
H18 C6 H19 109.5 . . ?
C5 C6 H20 109.5 . . ?
H18 C6 H20 109.5 . . ?
H19 C6 H20 109.5 . . ?
C5 C7 H21 109.5 . . ?
C5 C7 H22 109.5 . . ?
H21 C7 H22 109.5 . . ?
C5 C7 H23 109.5 . . ?
H21 C7 H23 109.5 . . ?
H22 C7 H23 109.5 . . ?
C26 C8 C9 121.50(17) . . ?
C26 C8 H5 119.3 . . ?
C9 C8 H5 119.3 . . ?
C10 C9 C8 119.97(17) . . ?
C10 C9 H6 120.0 . . ?
C8 C9 H6 120.0 . . ?
C9 C10 C27 121.86(17) . . ?
C9 C10 H7 119.1 . . ?
C27 C10 H7 119.1 . . ?
C12 C11 C28 121.88(18) . . ?
C12 C11 H8 119.1 . . ?
C28 C11 H8 119.1 . . ?
C11 C12 C13 119.37(18) . . ?
C11 C12 H9 120.3 . . ?
C13 C12 H9 120.3 . . ?
C29 C13 C12 122.11(18) . . ?
C29 C13 H10 118.9 . . ?
C12 C13 H10 118.9 . . ?
C30 C14 C29 106.30(14) . . ?
C30 C14 C15 112.25(16) . . ?
C29 C14 C15 112.41(17) . . ?
C30 C14 C16 108.24(17) . . ?
C29 C14 C16 108.84(16) . . ?
C15 C14 C16 108.67(17) . . ?
C14 C15 H24 109.5 . . ?
C14 C15 H25 109.5 . . ?
H24 C15 H25 109.5 . . ?
C14 C15 H26 109.5 . . ?
H24 C15 H26 109.5 . . ?
H25 C15 H26 109.5 . . ?
C14 C16 H27 109.5 . . ?
C14 C16 H28 109.5 . . ?
H27 C16 H28 109.5 . . ?
C14 C16 H29 109.5 . . ?
H27 C16 H29 109.5 . . ?
H28 C16 H29 109.5 . . ?
C18 C17 C30 121.18(18) . . ?
C18 C17 H11 119.4 . . ?
C30 C17 H11 119.4 . . ?
C17 C18 C19 120.36(19) . . ?
C17 C18 H12 119.8 . . ?
C19 C18 H12 119.8 . . ?
C18 C19 C20 119.68(19) . . ?
C18 C19 H13 120.2 . . ?
C20 C19 H13 120.2 . . ?
C19 C20 C31 119.96(18) . . ?
C19 C20 H14 120.0 . . ?
C31 C20 H14 120.0 . . ?
C22 C21 C32 118.61(17) . . ?
C22 C21 H15 120.7 . . ?
C32 C21 H15 120.7 . . ?
C23 C22 C21 122.42(17) . . ?
C23 C22 H16 118.8 . . ?
C21 C22 H16 118.8 . . ?
C22 C23 C33 118.86(17) . . ?
C22 C23 H17 120.6 . . ?
C33 C23 H17 120.6 . . ?
C1 C24 C25 121.49(17) . . ?
C1 C24 N2 120.68(16) . . ?
C25 C24 N2 117.59(16) . . ?
C4 C25 C24 117.57(18) . . ?
C4 C25 C5 125.21(17) . . ?
C24 C25 C5 117.22(16) . . ?
C8 C26 C34 117.42(17) . . ?
C8 C26 C5 124.61(17) . . ?
C34 C26 C5 117.82(16) . . ?
C10 C27 C34 116.58(16) . . ?
C10 C27 B1 125.86(16) . . ?
C34 C27 B1 117.34(16) . . ?
C11 C28 C35 116.93(17) . . ?
C11 C28 B1 124.95(17) . . ?
C35 C28 B1 118.05(16) . . ?
C13 C29 C35 117.65(17) . . ?
C13 C29 C14 123.26(17) . . ?
C35 C29 C14 118.95(16) . . ?
C17 C30 C31 118.31(17) . . ?
C17 C30 C14 123.72(17) . . ?
C31 C30 C14 117.97(16) . . ?
C20 C31 C30 120.48(16) . . ?
C20 C31 N1 120.98(16) . . ?
C30 C31 N1 118.31(16) . . ?
C21 C32 C36 120.86(16) . . ?
C21 C32 N1 120.67(16) . . ?
C36 C32 N1 118.43(15) . . ?
C23 C33 N2 120.60(16) . . ?
C23 C33 C36 120.84(16) . . ?
N2 C33 C36 118.52(15) . . ?
C26 C34 N2 116.67(16) . . ?
C26 C34 C27 122.58(16) . . ?
N2 C34 C27 120.74(15) . . ?
C29 C35 C28 122.05(17) . . ?
C29 C35 N1 117.12(16) . . ?
C28 C35 N1 120.82(16) . . ?
C33 C36 C32 118.30(16) . . ?
C33 C36 B1 120.66(16) . . ?
C32 C36 B1 121.04(16) . . ?
C32 N1 C35 121.13(14) . . ?
C32 N1 C31 121.87(14) . . ?
C35 N1 C31 115.71(14) . . ?
C33 N2 C34 121.62(14) . . ?
C33 N2 C24 121.61(14) . . ?
C34 N2 C24 115.80(14) . . ?
C36 B1 C28 114.54(16) . . ?
C36 B1 C27 115.16(16) . . ?
C28 B1 C27 130.30(17) . . ?

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
C24 C1 C2 C3 -1.2(3) . . . . ?
C1 C2 C3 C4 -0.2(3) . . . . ?
C2 C3 C4 C25 1.3(3) . . . . ?
C26 C8 C9 C10 0.5(3) . . . . ?
C8 C9 C10 C27 -2.0(3) . . . . ?
C28 C11 C12 C13 -0.8(3) . . . . ?
C11 C12 C13 C29 0.3(3) . . . . ?
C30 C17 C18 C19 1.2(3) . . . . ?
C17 C18 C19 C20 0.6(3) . . . . ?
C18 C19 C20 C31 -1.5(3) . . . . ?
C32 C21 C22 C23 -1.3(3) . . . . ?
C21 C22 C23 C33 -1.5(3) . . . . ?
C2 C1 C24 C25 1.6(3) . . . . ?
C2 C1 C24 N2 175.87(16) . . . . ?
C3 C4 C25 C24 -0.9(3) . . . . ?
C3 C4 C25 C5 179.09(18) . . . . ?
C1 C24 C25 C4 -0.6(3) . . . . ?
N2 C24 C25 C4 -175.04(16) . . . . ?
C1 C24 C25 C5 179.45(17) . . . . ?
N2 C24 C25 C5 5.0(2) . . . . ?
C26 C5 C25 C4 136.48(19) . . . . ?
C7 C5 C25 C4 12.9(3) . . . . ?
C6 C5 C25 C4 -106.5(2) . . . . ?
C26 C5 C25 C24 -43.6(2) . . . . ?
C7 C5 C25 C24 -167.18(17) . . . . ?
C6 C5 C25 C24 73.5(2) . . . . ?
C9 C8 C26 C34 2.1(3) . . . . ?
C9 C8 C26 C5 -173.44(17) . . . . ?
C25 C5 C26 C8 -139.68(18) . . . . ?
C7 C5 C26 C8 -16.0(3) . . . . ?
C6 C5 C26 C8 103.4(2) . . . . ?
C25 C5 C26 C34 44.8(2) . . . . ?
C7 C5 C26 C34 168.50(16) . . . . ?
C6 C5 C26 C34 -72.2(2) . . . . ?
C9 C10 C27 C34 0.9(3) . . . . ?
C9 C10 C27 B1 175.21(18) . . . . ?
C12 C11 C28 C35 0.7(3) . . . . ?
C12 C11 C28 B1 177.68(17) . . . . ?
C12 C13 C29 C35 0.3(3) . . . . ?
C12 C13 C29 C14 -175.39(17) . . . . ?
C30 C14 C29 C13 -142.24(17) . . . . ?
C15 C14 C29 C13 -19.1(3) . . . . ?
C16 C14 C29 C13 101.4(2) . . . . ?
C30 C14 C29 C35 42.1(2) . . . . ?
C15 C14 C29 C35 165.31(17) . . . . ?
C16 C14 C29 C35 -74.3(2) . . . . ?
C18 C17 C30 C31 -2.0(3) . . . . ?
C18 C17 C30 C14 177.68(19) . . . . ?
C29 C14 C30 C17 137.77(19) . . . . ?
C15 C14 C30 C17 14.5(3) . . . . ?
C16 C14 C30 C17 -105.5(2) . . . . ?
C29 C14 C30 C31 -42.6(2) . . . . ?
C15 C14 C30 C31 -165.89(17) . . . . ?
C16 C14 C30 C31 74.2(2) . . . . ?
C19 C20 C31 C30 0.7(3) . . . . ?
C19 C20 C31 N1 175.06(17) . . . . ?
C17 C30 C31 C20 1.0(3) . . . . ?
C14 C30 C31 C20 -178.67(17) . . . . ?
C17 C30 C31 N1 -173.50(16) . . . . ?
C14 C30 C31 N1 6.9(2) . . . . ?
C22 C21 C32 C36 3.2(3) . . . . ?
C22 C21 C32 N1 -178.93(16) . . . . ?
C22 C23 C33 N2 -179.58(17) . . . . ?
C22 C23 C33 C36 2.6(3) . . . . ?
C8 C26 C34 N2 177.50(16) . . . . ?
C5 C26 C34 N2 -6.6(2) . . . . ?
C8 C26 C34 C27 -3.3(3) . . . . ?
C5 C26 C34 C27 172.58(16) . . . . ?
C10 C27 C34 C26 1.8(3) . . . . ?
B1 C27 C34 C26 -172.99(16) . . . . ?
C10 C27 C34 N2 -179.01(15) . . . . ?
B1 C27 C34 N2 6.2(2) . . . . ?
C13 C29 C35 C28 -0.5(3) . . . . ?
C14 C29 C35 C28 175.41(16) . . . . ?
C13 C29 C35 N1 178.87(15) . . . . ?
C14 C29 C35 N1 -5.2(2) . . . . ?
C11 C28 C35 C29 0.0(3) . . . . ?
B1 C28 C35 C29 -177.23(16) . . . . ?
C11 C28 C35 N1 -179.31(15) . . . . ?
B1 C28 C35 N1 3.5(2) . . . . ?
C23 C33 C36 C32 -0.8(3) . . . . ?
N2 C33 C36 C32 -178.70(15) . . . . ?
C23 C33 C36 B1 178.86(17) . . . . ?
N2 C33 C36 B1 1.0(2) . . . . ?
C21 C32 C36 C33 -2.1(3) . . . . ?
N1 C32 C36 C33 179.95(15) . . . . ?
C21 C32 C36 B1 178.24(17) . . . . ?
N1 C32 C36 B1 0.3(2) . . . . ?
C21 C32 N1 C35 -156.90(17) . . . . ?
C36 C32 N1 C35 21.1(2) . . . . ?
C21 C32 N1 C31 36.6(2) . . . . ?
C36 C32 N1 C31 -145.41(17) . . . . ?
C29 C35 N1 C32 157.44(16) . . . . ?
C28 C35 N1 C32 -23.2(2) . . . . ?
C29 C35 N1 C31 -35.3(2) . . . . ?
C28 C35 N1 C31 144.06(16) . . . . ?
C20 C31 N1 C32 27.5(2) . . . . ?
C30 C31 N1 C32 -158.05(16) . . . . ?
C20 C31 N1 C35 -139.67(17) . . . . ?
C30 C31 N1 C35 34.8(2) . . . . ?
C23 C33 N2 C34 -156.97(16) . . . . ?
C36 C33 N2 C34 20.9(2) . . . . ?
C23 C33 N2 C24 34.8(2) . . . . ?
C36 C33 N2 C24 -147.30(16) . . . . ?
C26 C34 N2 C33 154.33(16) . . . . ?
C27 C34 N2 C33 -24.9(2) . . . . ?
C26 C34 N2 C24 -36.8(2) . . . . ?
C27 C34 N2 C24 143.97(17) . . . . ?
C1 C24 N2 C33 32.4(2) . . . . ?
C25 C24 N2 C33 -153.12(17) . . . . ?
C1 C24 N2 C34 -136.47(17) . . . . ?
C25 C24 N2 C34 38.0(2) . . . . ?
C33 C36 B1 C28 162.32(16) . . . . ?
C32 C36 B1 C28 -18.0(2) . . . . ?
C33 C36 B1 C27 -17.6(2) . . . . ?
C32 C36 B1 C27 162.07(16) . . . . ?
C11 C28 B1 C36 -161.08(17) . . . . ?
C35 C28 B1 C36 15.9(2) . . . . ?
C11 C28 B1 C27 18.8(3) . . . . ?
C35 C28 B1 C27 -164.19(17) . . . . ?
C10 C27 B1 C36 -160.50(17) . . . . ?
C34 C27 B1 C36 13.8(2) . . . . ?
C10 C27 B1 C28 19.6(3) . . . . ?
C34 C27 B1 C28 -166.13(17) . . . . ?

_refine_diff_density_max         0.212
_refine_diff_density_min         -0.202
_refine_diff_density_rms         0.046

####################################################################### 
# 
# 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_201216_LIUGUANTING_PXZ-D_4_a
_database_code_depnum_ccdc_archive 'CCDC 2073313'
loop_
_audit_author_name
_audit_author_address
'Hiroshi Katagiri'
;Yamagata University
Japan
;
_audit_update_record             
;
2021-03-26 deposited with the CCDC.	2021-05-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H17 B N2 O2'
_chemical_formula_sum            'C30 H17 B N2 O2'
_chemical_formula_weight         448.26

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

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

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

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

_cell_length_a                   13.2859(5)
_cell_length_b                   19.1633(7)
_cell_length_c                   8.0760(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.084(3)
_cell_angle_gamma                90
_cell_volume                     2035.73(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    150
_cell_measurement_reflns_used    6521
_cell_measurement_theta_min      1.9010
_cell_measurement_theta_max      30.8330

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_F_000             928
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.092
_shelx_estimated_absorpt_T_min   0.991
_shelx_estimated_absorpt_T_max   0.995
_exptl_absorpt_correction_T_min  0.77991
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.829
_oxdiff_exptl_absorpt_empirical_full_max 1.194
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating Anode'
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): fixed-chi single'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            28117
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.630
_diffrn_reflns_theta_max         27.496
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4684
_reflns_number_gt                3508
_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       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT2014 (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL2018 (Sheldrick, 2015b)'
_computing_molecular_graphics    'PLATON (Spek, 2020)'
_computing_publication_material  'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_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)+(0.0382P)²+0.5543P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4684
_refine_ls_number_parameters     316
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0400
_refine_ls_wR_factor_ref         0.0972
_refine_ls_wR_factor_gt          0.0893
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.97416(8) 0.52622(5) 0.83008(13) 0.0312(2) Uani 1 1 d . . . . .
O2 O 0.46799(8) 0.89476(5) 0.56224(13) 0.0308(2) Uani 1 1 d . . . . .
N1 N 0.53638(8) 0.76344(6) 0.66135(15) 0.0238(3) Uani 1 1 d . . . . .
N2 N 0.79252(8) 0.58321(6) 0.69113(14) 0.0234(3) Uani 1 1 d . . . . .
C1 C 0.56129(10) 0.69250(7) 0.65266(17) 0.0225(3) Uani 1 1 d . . . . .
C2 C 0.44053(10) 0.78625(7) 0.69848(17) 0.0236(3) Uani 1 1 d . . . . .
C3 C 0.68970(10) 0.60221(7) 0.66954(17) 0.0231(3) Uani 1 1 d . . . . .
C4 C 0.66529(10) 0.67371(7) 0.67708(17) 0.0224(3) Uani 1 1 d . . . . .
C5 C 0.37992(10) 0.74759(8) 0.79018(17) 0.0260(3) Uani 1 1 d . . . . .
H1 H 0.403408 0.703928 0.836084 0.031 Uiso 1 1 calc R U . . .
C6 C 0.95917(10) 0.59745(8) 0.84063(18) 0.0262(3) Uani 1 1 d . . . . .
C7 C 0.86785(10) 0.62795(7) 0.76999(17) 0.0239(3) Uani 1 1 d . . . . .
C8 C 0.82828(10) 0.52211(7) 0.61883(17) 0.0241(3) Uani 1 1 d . . . . .
C9 C 0.92067(11) 0.49472(7) 0.69154(18) 0.0260(3) Uani 1 1 d . . . . .
C10 C 0.60791(10) 0.81622(7) 0.64678(17) 0.0234(3) Uani 1 1 d . . . . .
C11 C 0.71314(10) 0.80348(7) 0.67297(17) 0.0239(3) Uani 1 1 d . . . . .
C12 C 0.40756(11) 0.85225(7) 0.64477(18) 0.0259(3) Uani 1 1 d . . . . .
C13 C 0.48637(10) 0.64196(7) 0.61824(18) 0.0257(3) Uani 1 1 d . . . . .
H2 H 0.416900 0.654973 0.593129 0.031 Uiso 1 1 calc R U . . .
C14 C 0.61442(11) 0.55186(7) 0.64701(18) 0.0254(3) Uani 1 1 d . . . . .
H3 H 0.631507 0.503698 0.649401 0.030 Uiso 1 1 calc R U . . .
C15 C 0.57155(11) 0.88254(7) 0.59949(18) 0.0259(3) Uani 1 1 d . . . . .
C16 C 0.31308(11) 0.87679(8) 0.66839(19) 0.0304(3) Uani 1 1 d . . . . .
H4 H 0.290790 0.921445 0.627334 0.036 Uiso 1 1 calc R U . . .
C17 C 0.78061(11) 0.49160(7) 0.47333(18) 0.0273(3) Uani 1 1 d . . . . .
H5 H 0.719151 0.510986 0.417861 0.033 Uiso 1 1 calc R U . . .
C18 C 0.96235(11) 0.43692(7) 0.6265(2) 0.0299(3) Uani 1 1 d . . . . .
H6 H 1.025574 0.418876 0.678569 0.036 Uiso 1 1 calc R U . . .
C19 C 0.85302(10) 0.70000(7) 0.78333(17) 0.0240(3) Uani 1 1 d . . . . .
C20 C 0.51419(10) 0.57277(7) 0.62104(18) 0.0265(3) Uani 1 1 d . . . . .
H7 H 0.462508 0.538204 0.604495 0.032 Uiso 1 1 calc R U . . .
C21 C 0.25123(11) 0.83597(8) 0.75211(19) 0.0330(4) Uani 1 1 d . . . . .
H8 H 0.185201 0.851825 0.766106 0.040 Uiso 1 1 calc R U . . .
C22 C 0.77727(11) 0.85938(7) 0.64574(18) 0.0266(3) Uani 1 1 d . . . . .
H9 H 0.848660 0.851930 0.660113 0.032 Uiso 1 1 calc R U . . .
C23 C 0.93142(11) 0.73864(8) 0.87601(19) 0.0286(3) Uani 1 1 d . . . . .
H10 H 0.922966 0.787465 0.889022 0.034 Uiso 1 1 calc R U . . .
C24 C 0.82159(12) 0.43320(8) 0.40803(19) 0.0309(3) Uani 1 1 d . . . . .
H11 H 0.787532 0.412042 0.309374 0.037 Uiso 1 1 calc R U . . .
C25 C 0.28536(11) 0.77209(8) 0.81548(19) 0.0313(3) Uani 1 1 d . . . . .
H12 H 0.243726 0.744768 0.876819 0.038 Uiso 1 1 calc R U . . .
C26 C 0.63595(12) 0.93631(8) 0.57785(19) 0.0301(3) Uani 1 1 d . . . . .
H13 H 0.609764 0.981466 0.548564 0.036 Uiso 1 1 calc R U . . .
C27 C 0.74029(11) 0.92430(8) 0.59914(18) 0.0293(3) Uani 1 1 d . . . . .
H14 H 0.785708 0.960963 0.581439 0.035 Uiso 1 1 calc R U . . .
C28 C 1.02008(11) 0.70752(8) 0.9484(2) 0.0325(3) Uani 1 1 d . . . . .
H15 H 1.071658 0.734716 1.011426 0.039 Uiso 1 1 calc R U . . .
C29 C 0.91218(12) 0.40545(8) 0.4861(2) 0.0316(3) Uani 1 1 d . . . . .
H16 H 0.939569 0.364691 0.442466 0.038 Uiso 1 1 calc R U . . .
C30 C 1.03417(11) 0.63642(8) 0.92926(19) 0.0312(3) Uani 1 1 d . . . . .
H17 H 1.095788 0.614930 0.977674 0.037 Uiso 1 1 calc R U . . .
B1 B 0.74732(12) 0.72822(8) 0.7128(2) 0.0235(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C9 1.3776(18) . ?
O1 C6 1.3838(17) . ?
O2 C12 1.3796(18) . ?
O2 C15 1.3863(17) . ?
N1 C1 1.4034(17) . ?
N1 C10 1.4040(18) . ?
N1 C2 1.4178(17) . ?
N2 C3 1.4007(17) . ?
N2 C7 1.4011(17) . ?
N2 C8 1.4196(17) . ?
C1 C13 1.3885(19) . ?
C1 C4 1.4146(18) . ?
C2 C5 1.383(2) . ?
C2 C12 1.388(2) . ?
C3 C14 1.383(2) . ?
C3 C4 1.4114(19) . ?
C4 B1 1.508(2) . ?
C5 C25 1.383(2) . ?
C6 C30 1.365(2) . ?
C6 C7 1.3944(19) . ?
C7 C19 1.401(2) . ?
C8 C17 1.384(2) . ?
C8 C9 1.3872(19) . ?
C9 C18 1.375(2) . ?
C10 C15 1.3940(19) . ?
C10 C11 1.4055(19) . ?
C11 C22 1.405(2) . ?
C11 B1 1.533(2) . ?
C12 C16 1.379(2) . ?
C13 C20 1.376(2) . ?
C14 C20 1.3781(19) . ?
C15 C26 1.366(2) . ?
C16 C21 1.379(2) . ?
C17 C24 1.381(2) . ?
C18 C29 1.372(2) . ?
C19 C23 1.405(2) . ?
C19 B1 1.538(2) . ?
C21 C25 1.379(2) . ?
C22 C27 1.371(2) . ?
C23 C28 1.375(2) . ?
C24 C29 1.384(2) . ?
C26 C27 1.392(2) . ?
C28 C30 1.387(2) . ?

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
C9 O1 C6 114.84(11) . . ?
C12 O2 C15 115.01(11) . . ?
C1 N1 C10 121.77(11) . . ?
C1 N1 C2 122.30(11) . . ?
C10 N1 C2 115.75(11) . . ?
C3 N2 C7 121.28(11) . . ?
C3 N2 C8 122.69(11) . . ?
C7 N2 C8 115.63(11) . . ?
C13 C1 N1 121.22(12) . . ?
C13 C1 C4 120.60(12) . . ?
N1 C1 C4 118.17(12) . . ?
C5 C2 C12 118.26(13) . . ?
C5 C2 N1 123.78(13) . . ?
C12 C2 N1 117.92(13) . . ?
C14 C3 N2 120.63(12) . . ?
C14 C3 C4 121.10(13) . . ?
N2 C3 C4 118.23(12) . . ?
C3 C4 C1 117.84(12) . . ?
C3 C4 B1 121.10(12) . . ?
C1 C4 B1 121.06(12) . . ?
C25 C5 C2 120.44(14) . . ?
C30 C6 O1 118.12(13) . . ?
C30 C6 C7 120.96(14) . . ?
O1 C6 C7 120.84(13) . . ?
C6 C7 N2 117.02(13) . . ?
C6 C7 C19 120.35(13) . . ?
N2 C7 C19 122.60(12) . . ?
C17 C8 C9 118.14(13) . . ?
C17 C8 N2 123.92(12) . . ?
C9 C8 N2 117.74(13) . . ?
C18 C9 O1 118.27(13) . . ?
C18 C9 C8 121.54(14) . . ?
O1 C9 C8 120.17(13) . . ?
C15 C10 N1 117.85(12) . . ?
C15 C10 C11 119.91(13) . . ?
N1 C10 C11 122.21(12) . . ?
C22 C11 C10 117.15(13) . . ?
C22 C11 B1 125.59(13) . . ?
C10 C11 B1 117.01(12) . . ?
C16 C12 O2 117.94(13) . . ?
C16 C12 C2 121.40(14) . . ?
O2 C12 C2 120.64(12) . . ?
C20 C13 C1 119.04(13) . . ?
C20 C14 C3 118.85(13) . . ?
C26 C15 O2 117.72(13) . . ?
C26 C15 C10 121.58(14) . . ?
O2 C15 C10 120.58(13) . . ?
C12 C16 C21 119.44(14) . . ?
C24 C17 C8 120.58(14) . . ?
C29 C18 C9 119.66(14) . . ?
C7 C19 C23 117.29(13) . . ?
C7 C19 B1 116.68(12) . . ?
C23 C19 B1 125.61(13) . . ?
C13 C20 C14 122.31(13) . . ?
C25 C21 C16 119.88(14) . . ?
C27 C22 C11 122.21(14) . . ?
C28 C23 C19 121.63(14) . . ?
C17 C24 C29 120.11(15) . . ?
C21 C25 C5 120.31(15) . . ?
C15 C26 C27 119.36(14) . . ?
C22 C27 C26 119.76(14) . . ?
C23 C28 C30 119.99(14) . . ?
C18 C29 C24 119.87(14) . . ?
C6 C30 C28 119.73(14) . . ?
C4 B1 C11 115.28(12) . . ?
C4 B1 C19 115.16(13) . . ?
C11 B1 C19 129.56(13) . . ?

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
C10 N1 C1 C13 -160.97(13) . . . . ?
C2 N1 C1 C13 24.2(2) . . . . ?
C10 N1 C1 C4 17.95(19) . . . . ?
C2 N1 C1 C4 -156.92(13) . . . . ?
C1 N1 C2 C5 26.3(2) . . . . ?
C10 N1 C2 C5 -148.89(13) . . . . ?
C1 N1 C2 C12 -156.19(13) . . . . ?
C10 N1 C2 C12 28.66(18) . . . . ?
C7 N2 C3 C14 -157.45(13) . . . . ?
C8 N2 C3 C14 30.03(19) . . . . ?
C7 N2 C3 C4 20.44(19) . . . . ?
C8 N2 C3 C4 -152.07(13) . . . . ?
C14 C3 C4 C1 -3.0(2) . . . . ?
N2 C3 C4 C1 179.08(12) . . . . ?
C14 C3 C4 B1 176.00(13) . . . . ?
N2 C3 C4 B1 -1.9(2) . . . . ?
C13 C1 C4 C3 -1.6(2) . . . . ?
N1 C1 C4 C3 179.48(12) . . . . ?
C13 C1 C4 B1 179.37(13) . . . . ?
N1 C1 C4 B1 0.4(2) . . . . ?
C12 C2 C5 C25 5.1(2) . . . . ?
N1 C2 C5 C25 -177.33(13) . . . . ?
C9 O1 C6 C30 -154.61(13) . . . . ?
C9 O1 C6 C7 28.65(18) . . . . ?
C30 C6 C7 N2 -175.69(13) . . . . ?
O1 C6 C7 N2 0.9(2) . . . . ?
C30 C6 C7 C19 2.5(2) . . . . ?
O1 C6 C7 C19 179.16(12) . . . . ?
C3 N2 C7 C6 157.08(13) . . . . ?
C8 N2 C7 C6 -29.91(17) . . . . ?
C3 N2 C7 C19 -21.1(2) . . . . ?
C8 N2 C7 C19 151.92(13) . . . . ?
C3 N2 C8 C17 27.5(2) . . . . ?
C7 N2 C8 C17 -145.37(14) . . . . ?
C3 N2 C8 C9 -157.68(13) . . . . ?
C7 N2 C8 C9 29.41(18) . . . . ?
C6 O1 C9 C18 149.43(13) . . . . ?
C6 O1 C9 C8 -29.21(18) . . . . ?
C17 C8 C9 C18 -2.9(2) . . . . ?
N2 C8 C9 C18 -178.02(12) . . . . ?
C17 C8 C9 O1 175.67(13) . . . . ?
N2 C8 C9 O1 0.58(19) . . . . ?
C1 N1 C10 C15 158.38(13) . . . . ?
C2 N1 C10 C15 -26.43(18) . . . . ?
C1 N1 C10 C11 -19.6(2) . . . . ?
C2 N1 C10 C11 155.62(13) . . . . ?
C15 C10 C11 C22 -1.4(2) . . . . ?
N1 C10 C11 C22 176.52(13) . . . . ?
C15 C10 C11 B1 -175.85(13) . . . . ?
N1 C10 C11 B1 2.1(2) . . . . ?
C15 O2 C12 C16 154.85(13) . . . . ?
C15 O2 C12 C2 -26.61(18) . . . . ?
C5 C2 C12 C16 -5.7(2) . . . . ?
N1 C2 C12 C16 176.63(13) . . . . ?
C5 C2 C12 O2 175.82(12) . . . . ?
N1 C2 C12 O2 -1.9(2) . . . . ?
N1 C1 C13 C20 -176.09(13) . . . . ?
C4 C1 C13 C20 5.0(2) . . . . ?
N2 C3 C14 C20 -178.02(13) . . . . ?
C4 C3 C14 C20 4.1(2) . . . . ?
C12 O2 C15 C26 -155.18(13) . . . . ?
C12 O2 C15 C10 28.91(18) . . . . ?
N1 C10 C15 C26 -178.13(13) . . . . ?
C11 C10 C15 C26 -0.1(2) . . . . ?
N1 C10 C15 O2 -2.38(19) . . . . ?
C11 C10 C15 O2 175.62(13) . . . . ?
O2 C12 C16 C21 -179.24(13) . . . . ?
C2 C12 C16 C21 2.2(2) . . . . ?
C9 C8 C17 C24 3.4(2) . . . . ?
N2 C8 C17 C24 178.19(13) . . . . ?
O1 C9 C18 C29 -178.33(13) . . . . ?
C8 C9 C18 C29 0.3(2) . . . . ?
C6 C7 C19 C23 -2.7(2) . . . . ?
N2 C7 C19 C23 175.37(13) . . . . ?
C6 C7 C19 B1 -175.73(13) . . . . ?
N2 C7 C19 B1 2.38(19) . . . . ?
C1 C13 C20 C14 -4.0(2) . . . . ?
C3 C14 C20 C13 -0.6(2) . . . . ?
C12 C16 C21 C25 1.9(2) . . . . ?
C10 C11 C22 C27 1.4(2) . . . . ?
B1 C11 C22 C27 175.32(14) . . . . ?
C7 C19 C23 C28 1.2(2) . . . . ?
B1 C19 C23 C28 173.48(14) . . . . ?
C8 C17 C24 C29 -1.3(2) . . . . ?
C16 C21 C25 C5 -2.4(2) . . . . ?
C2 C5 C25 C21 -1.2(2) . . . . ?
O2 C15 C26 C27 -174.15(13) . . . . ?
C10 C15 C26 C27 1.7(2) . . . . ?
C11 C22 C27 C26 0.2(2) . . . . ?
C15 C26 C27 C22 -1.7(2) . . . . ?
C19 C23 C28 C30 0.7(2) . . . . ?
C9 C18 C29 C24 1.9(2) . . . . ?
C17 C24 C29 C18 -1.4(2) . . . . ?
O1 C6 C30 C28 -177.34(13) . . . . ?
C7 C6 C30 C28 -0.6(2) . . . . ?
C23 C28 C30 C6 -1.0(2) . . . . ?
C3 C4 B1 C11 164.80(13) . . . . ?
C1 C4 B1 C11 -16.20(19) . . . . ?
C3 C4 B1 C19 -15.05(19) . . . . ?
C1 C4 B1 C19 163.95(13) . . . . ?
C22 C11 B1 C4 -159.23(13) . . . . ?
C10 C11 B1 C4 14.71(19) . . . . ?
C22 C11 B1 C19 20.6(2) . . . . ?
C10 C11 B1 C19 -165.47(14) . . . . ?
C7 C19 B1 C4 14.59(18) . . . . ?
C23 C19 B1 C4 -157.74(14) . . . . ?
C7 C19 B1 C11 -165.24(14) . . . . ?
C23 C19 B1 C11 22.4(2) . . . . ?

_refine_diff_density_max         0.251
_refine_diff_density_min         -0.199
_refine_diff_density_rms         0.042

