# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_m-OCB
_database_code_depnum_ccdc_archive 'CCDC 2125465'
loop_
_audit_author_name
_audit_author_address
'Shinuo Xu'
;Fuzhou University
China
;
_audit_update_record             
;
2022-12-03 deposited with the CCDC.	2023-03-13 downloaded from the CCDC.
;
_audit_creation_date             2022-11-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C16 H18 B10 N2'
_chemical_formula_sum            'C16 H18 B10 N2'
_chemical_formula_weight         346.42
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'

_cell_length_a                   15.7091(3)
_cell_length_b                   15.5322(3)
_cell_length_c                   8.0832(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1972.28(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3498
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      72.3930
_cell_measurement_theta_min      5.4560
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.448
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            white
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             712
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6159
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.503
_diffrn_reflns_theta_min         5.633
_diffrn_ambient_temperature      295.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1678
_reflns_number_total             1970
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/2 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.202
_refine_diff_density_min         -0.194
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       0.0049(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     134
_refine_ls_number_reflns         1970
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0489
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0778P)²+0.3820P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1335
_refine_ls_wR_factor_ref         0.1413
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C6(H6), C8(H8)
1.b Boron cage BH refined with riding coordinates:
 B1(H1), B2(H2), B3(H3A), B4(H4), B5(H5A), B6(H6A), B7(H7)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.44620(8) 0.35029(8) 0.42695(17) 0.0395(3) Uani 1 1 d . . . . .
C2 C 0.52144(8) 0.30508(9) 0.50274(15) 0.0391(3) Uani 1 1 d . . . . .
C3 C 0.45137(8) 0.38168(9) 0.26674(17) 0.0443(4) Uani 1 1 d . . . . .
H3 H 0.5014 0.3753 0.2065 0.053 Uiso 1 1 calc R U . . .
C4 C 0.38149(9) 0.42269(10) 0.19631(19) 0.0478(4) Uani 1 1 d . . . . .
C5 C 0.37137(10) 0.36211(11) 0.5153(2) 0.0556(4) Uani 1 1 d . . . . .
H5 H 0.3677 0.3427 0.6238 0.067 Uiso 1 1 calc R U . . .
C6 C 0.30627(9) 0.43271(10) 0.2841(2) 0.0551(4) Uani 1 1 d . . . . .
H6 H 0.2595 0.4594 0.2358 0.066 Uiso 1 1 calc R U . . .
N1 N 0.39096(11) 0.48237(14) -0.1008(2) 0.0900(6) Uani 1 1 d . . . . .
C7 C 0.38759(10) 0.45555(12) 0.0303(2) 0.0622(5) Uani 1 1 d . . . . .
C8 C 0.30210(10) 0.40251(12) 0.4434(2) 0.0635(5) Uani 1 1 d . . . . .
H8 H 0.2522 0.4093 0.5039 0.076 Uiso 1 1 calc R U . . .
B1 B 0.58779(13) 0.2500 0.3687(3) 0.0403(5) Uani 1 2 d S T P . .
H1 H 0.5797 0.2500 0.2335 0.048 Uiso 1 2 calc R U P . .
B2 B 0.62261(10) 0.34266(12) 0.4771(2) 0.0480(4) Uani 1 1 d . . . . .
H2 H 0.6381 0.4030 0.4126 0.058 Uiso 1 1 calc R U . . .
B3 B 0.50741(16) 0.2500 0.6863(3) 0.0484(6) Uani 1 2 d S T P . .
H3A H 0.4474 0.2500 0.7564 0.058 Uiso 1 2 calc R U P . .
B4 B 0.57286(12) 0.34277(13) 0.6741(2) 0.0552(5) Uani 1 1 d . . . . .
H4 H 0.5560 0.4030 0.7379 0.066 Uiso 1 1 calc R U . . .
B5 B 0.68868(14) 0.2500 0.4632(3) 0.0529(6) Uani 1 2 d S T P . .
H5A H 0.7477 0.2500 0.3901 0.063 Uiso 1 2 calc R U P . .
B6 B 0.67971(12) 0.30721(14) 0.6531(2) 0.0631(5) Uani 1 1 d . . . . .
H6A H 0.7333 0.3444 0.7040 0.076 Uiso 1 1 calc R U . . .
B7 B 0.60799(19) 0.2500 0.7826(3) 0.0651(8) Uani 1 2 d S T P . .
H7 H 0.6147 0.2500 0.9180 0.078 Uiso 1 2 calc R U P . .


_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 1.5052(18) . ?
C1 C3 1.3861(19) . ?
C1 C5 1.3874(19) . ?
C2 C2 1.711(3) 8_565 ?
C2 B1 1.730(2) . ?
C2 B2 1.706(2) . ?
C2 B3 1.727(2) . ?
C2 B4 1.707(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.3909(18) . ?
C4 C6 1.387(2) . ?
C4 C7 1.439(2) . ?
C5 H5 0.9300 . ?
C5 C8 1.384(2) . ?
C6 H6 0.9300 . ?
C6 C8 1.373(2) . ?
N1 C7 1.140(2) . ?
C8 H8 0.9300 . ?
B1 C2 1.730(2) 8_565 ?
B1 H1 1.1000 . ?
B1 B2 1.772(2) . ?
B1 B2 1.772(2) 8_565 ?
B1 B5 1.759(3) . ?
B2 H2 1.1000 . ?
B2 B4 1.774(3) . ?
B2 B5 1.778(2) . ?
B2 B6 1.770(2) . ?
B3 C2 1.727(2) 8_565 ?
B3 H3A 1.1000 . ?
B3 B4 1.773(2) 8_565 ?
B3 B4 1.773(2) . ?
B3 B7 1.761(4) . ?
B4 H4 1.1000 . ?
B4 B6 1.775(3) . ?
B4 B7 1.774(2) . ?
B5 B2 1.778(2) 8_565 ?
B5 H5A 1.1000 . ?
B5 B6 1.780(3) . ?
B5 B6 1.780(3) 8_565 ?
B6 B6 1.777(4) 8_565 ?
B6 H6A 1.1000 . ?
B6 B7 1.776(3) . ?
B7 B4 1.775(2) 8_565 ?
B7 B6 1.776(3) 8_565 ?
B7 H7 1.1000 . ?

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
C3 C1 C2 119.89(11) . . ?
C3 C1 C5 118.93(12) . . ?
C5 C1 C2 121.17(13) . . ?
C1 C2 C2 117.81(7) . 8_565 ?
C1 C2 B1 116.68(12) . . ?
C1 C2 B2 121.50(11) . . ?
C1 C2 B3 118.73(12) . . ?
C1 C2 B4 122.81(12) . . ?
C2 C2 B1 60.36(6) 8_565 . ?
C2 C2 B3 60.31(6) 8_565 . ?
B2 C2 C2 110.02(7) . 8_565 ?
B2 C2 B1 62.08(9) . . ?
B2 C2 B3 113.12(12) . . ?
B2 C2 B4 62.63(10) . . ?
B3 C2 B1 111.73(11) . . ?
B4 C2 C2 110.06(8) . 8_565 ?
B4 C2 B1 113.13(12) . . ?
B4 C2 B3 62.16(10) . . ?
C1 C3 H3 120.1 . . ?
C1 C3 C4 119.82(13) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C7 119.45(13) . . ?
C6 C4 C3 120.96(14) . . ?
C6 C4 C7 119.59(13) . . ?
C1 C5 H5 119.7 . . ?
C8 C5 C1 120.69(15) . . ?
C8 C5 H5 119.7 . . ?
C4 C6 H6 120.6 . . ?
C8 C6 C4 118.83(14) . . ?
C8 C6 H6 120.6 . . ?
N1 C7 C4 178.68(18) . . ?
C5 C8 H8 119.6 . . ?
C6 C8 C5 120.75(14) . . ?
C6 C8 H8 119.6 . . ?
C2 B1 C2 59.28(11) . 8_565 ?
C2 B1 H1 123.5 8_565 . ?
C2 B1 H1 123.5 . . ?
C2 B1 B2 106.13(13) 8_565 . ?
C2 B1 B2 106.13(13) . 8_565 ?
C2 B1 B2 58.29(8) 8_565 8_565 ?
C2 B1 B2 58.29(8) . . ?
C2 B1 B5 105.72(14) . . ?
C2 B1 B5 105.72(14) 8_565 . ?
B2 B1 H1 121.8 . . ?
B2 B1 H1 121.8 8_565 . ?
B2 B1 B2 108.65(16) . 8_565 ?
B5 B1 H1 122.4 . . ?
B5 B1 B2 60.47(8) . 8_565 ?
B5 B1 B2 60.47(8) . . ?
C2 B2 B1 59.63(9) . . ?
C2 B2 H2 123.7 . . ?
C2 B2 B4 58.73(9) . . ?
C2 B2 B5 105.93(12) . . ?
C2 B2 B6 105.56(12) . . ?
B1 B2 H2 121.7 . . ?
B1 B2 B4 107.99(13) . . ?
B1 B2 B5 59.42(10) . . ?
B4 B2 H2 121.5 . . ?
B4 B2 B5 108.36(15) . . ?
B5 B2 H2 122.1 . . ?
B6 B2 B1 107.54(13) . . ?
B6 B2 H2 122.3 . . ?
B6 B2 B4 60.13(11) . . ?
B6 B2 B5 60.21(12) . . ?
C2 B3 C2 59.38(11) 8_565 . ?
C2 B3 H3A 123.5 8_565 . ?
C2 B3 H3A 123.5 . . ?
C2 B3 B4 106.31(14) 8_565 . ?
C2 B3 B4 106.31(14) . 8_565 ?
C2 B3 B4 58.37(9) . . ?
C2 B3 B4 58.38(9) 8_565 8_565 ?
C2 B3 B7 105.37(15) 8_565 . ?
C2 B3 B7 105.37(15) . . ?
B4 B3 H3A 121.7 . . ?
B4 B3 H3A 121.7 8_565 . ?
B4 B3 B4 108.74(18) . 8_565 ?
B7 B3 H3A 122.8 . . ?
B7 B3 B4 60.28(10) . 8_565 ?
B7 B3 B4 60.28(10) . . ?
C2 B4 B2 58.64(9) . . ?
C2 B4 B3 59.47(10) . . ?
C2 B4 H4 123.9 . . ?
C2 B4 B6 105.25(12) . . ?
C2 B4 B7 105.63(13) . . ?
B2 B4 H4 121.8 . . ?
B2 B4 B6 59.82(10) . . ?
B2 B4 B7 107.79(15) . . ?
B3 B4 B2 107.74(13) . . ?
B3 B4 H4 121.7 . . ?
B3 B4 B6 107.50(14) . . ?
B3 B4 B7 59.53(12) . . ?
B6 B4 H4 122.4 . . ?
B7 B4 H4 122.3 . . ?
B7 B4 B6 60.03(13) . . ?
B1 B5 B2 60.11(8) . 8_565 ?
B1 B5 B2 60.11(8) . . ?
B1 B5 H5A 121.8 . . ?
B1 B5 B6 107.65(14) . 8_565 ?
B1 B5 B6 107.65(14) . . ?
B2 B5 B2 108.09(16) 8_565 . ?
B2 B5 H5A 121.8 . . ?
B2 B5 H5A 121.8 8_565 . ?
B2 B5 B6 59.66(10) 8_565 8_565 ?
B2 B5 B6 59.66(10) . . ?
B2 B5 B6 107.65(16) . 8_565 ?
B2 B5 B6 107.65(16) 8_565 . ?
B6 B5 H5A 122.0 . . ?
B6 B5 H5A 122.0 8_565 . ?
B6 B5 B6 59.91(17) . 8_565 ?
B2 B6 B4 60.05(10) . . ?
B2 B6 B5 60.13(10) . . ?
B2 B6 B6 108.13(9) . 8_565 ?
B2 B6 H6A 121.7 . . ?
B2 B6 B7 107.92(13) . . ?
B4 B6 B5 108.22(12) . . ?
B4 B6 B6 108.13(9) . 8_565 ?
B4 B6 H6A 121.6 . . ?
B4 B6 B7 59.96(11) . . ?
B5 B6 H6A 121.6 . . ?
B6 B6 B5 60.05(8) 8_565 . ?
B6 B6 H6A 121.6 8_565 . ?
B7 B6 B5 107.98(14) . . ?
B7 B6 B6 59.98(9) . 8_565 ?
B7 B6 H6A 121.8 . . ?
B3 B7 B4 60.19(10) . . ?
B3 B7 B4 60.19(10) . 8_565 ?
B3 B7 B6 108.00(15) . . ?
B3 B7 B6 108.00(15) . 8_565 ?
B3 B7 H7 121.7 . . ?
B4 B7 B4 108.59(17) . 8_565 ?
B4 B7 B6 60.01(11) . . ?
B4 B7 B6 60.00(11) 8_565 8_565 ?
B4 B7 B6 108.22(17) 8_565 . ?
B4 B7 B6 108.22(17) . 8_565 ?
B4 B7 H7 121.4 . . ?
B4 B7 H7 121.4 8_565 . ?
B6 B7 B6 60.05(17) . 8_565 ?
B6 B7 H7 121.7 8_565 . ?
B6 B7 H7 121.7 . . ?

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
C1 C2 B1 C2 -108.35(10) . . . 8_565 ?
C1 C2 B1 B2 113.30(13) . . . . ?
C1 C2 B1 B2 -144.42(12) . . . 8_565 ?
C1 C2 B1 B5 152.43(11) . . . . ?
C1 C2 B2 B1 -105.74(13) . . . . ?
C1 C2 B2 B4 113.47(14) . . . . ?
C1 C2 B2 B5 -144.42(14) . . . . ?
C1 C2 B2 B6 152.76(13) . . . . ?
C1 C2 B3 C2 107.46(10) . . . 8_565 ?
C1 C2 B3 B4 -114.15(14) . . . . ?
C1 C2 B3 B4 143.55(13) . . . 8_565 ?
C1 C2 B3 B7 -153.53(11) . . . . ?
C1 C2 B4 B2 -111.49(14) . . . . ?
C1 C2 B4 B3 107.83(15) . . . . ?
C1 C2 B4 B6 -150.56(13) . . . . ?
C1 C2 B4 B7 146.91(16) . . . . ?
C1 C3 C4 C6 -0.1(2) . . . . ?
C1 C3 C4 C7 179.62(14) . . . . ?
C1 C5 C8 C6 -0.8(3) . . . . ?
C2 C1 C3 C4 179.36(13) . . . . ?
C2 C1 C5 C8 -178.93(14) . . . . ?
C2 C2 B1 B2 -36.06(7) 8_565 . . 8_565 ?
C2 C2 B1 B2 -138.34(10) 8_565 . . . ?
C2 C2 B1 B5 -99.21(9) 8_565 . . . ?
C2 C2 B2 B1 37.94(9) 8_565 . . . ?
C2 C2 B2 B4 -102.85(9) 8_565 . . . ?
C2 C2 B2 B5 -0.74(14) 8_565 . . . ?
C2 C2 B2 B6 -63.56(12) 8_565 . . . ?
C2 C2 B3 B4 36.10(8) 8_565 . . 8_565 ?
C2 C2 B3 B4 138.39(11) 8_565 . . . ?
C2 C2 B3 B7 99.02(10) 8_565 . . . ?
C2 C2 B4 B2 102.79(8) 8_565 . . . ?
C2 C2 B4 B3 -37.89(9) 8_565 . . . ?
C2 C2 B4 B6 63.72(12) 8_565 . . . ?
C2 C2 B4 B7 1.19(15) 8_565 . . . ?
C2 B1 B2 C2 -36.50(9) 8_565 . . . ?
C2 B1 B2 B4 34.61(11) . . . . ?
C2 B1 B2 B4 -1.89(15) 8_565 . . . ?
C2 B1 B2 B5 99.23(14) 8_565 . . . ?
C2 B1 B2 B5 135.72(14) . . . . ?
C2 B1 B2 B6 61.60(15) 8_565 . . . ?
C2 B1 B2 B6 98.10(13) . . . . ?
C2 B1 B5 B2 38.10(10) 8_565 . . 8_565 ?
C2 B1 B5 B2 99.92(12) . . . 8_565 ?
C2 B1 B5 B2 -99.92(12) 8_565 . . . ?
C2 B1 B5 B2 -38.10(10) . . . . ?
C2 B1 B5 B6 -0.69(13) . . . . ?
C2 B1 B5 B6 0.69(13) 8_565 . . 8_565 ?
C2 B1 B5 B6 62.51(11) . . . 8_565 ?
C2 B1 B5 B6 -62.51(11) 8_565 . . . ?
C2 B2 B4 B3 34.97(11) . . . . ?
C2 B2 B4 B6 135.29(13) . . . . ?
C2 B2 B4 B7 97.80(13) . . . . ?
C2 B2 B5 B1 38.78(13) . . . . ?
C2 B2 B5 B2 1.2(2) . . . 8_565 ?
C2 B2 B5 B6 -99.09(13) . . . . ?
C2 B2 B5 B6 -61.83(15) . . . 8_565 ?
C2 B2 B6 B4 -38.62(11) . . . . ?
C2 B2 B6 B5 99.73(13) . . . . ?
C2 B2 B6 B6 62.29(10) . . . 8_565 ?
C2 B2 B6 B7 -1.13(17) . . . . ?
C2 B3 B4 C2 36.54(10) 8_565 . . . ?
C2 B3 B4 B2 1.92(16) 8_565 . . . ?
C2 B3 B4 B2 -34.62(11) . . . . ?
C2 B3 B4 B6 -97.71(13) . . . . ?
C2 B3 B4 B6 -61.17(16) 8_565 . . . ?
C2 B3 B4 B7 -98.68(16) 8_565 . . . ?
C2 B3 B4 B7 -135.23(16) . . . . ?
C2 B3 B7 B4 100.28(13) 8_565 . . . ?
C2 B3 B7 B4 -38.46(11) 8_565 . . 8_565 ?
C2 B3 B7 B4 -100.28(13) . . . 8_565 ?
C2 B3 B7 B4 38.46(11) . . . . ?
C2 B3 B7 B6 -0.84(14) 8_565 . . 8_565 ?
C2 B3 B7 B6 -62.66(11) . . . 8_565 ?
C2 B3 B7 B6 0.83(14) . . . . ?
C2 B3 B7 B6 62.65(11) 8_565 . . . ?
C2 B4 B6 B2 38.51(11) . . . . ?
C2 B4 B6 B5 1.15(17) . . . . ?
C2 B4 B6 B6 -62.40(11) . . . 8_565 ?
C2 B4 B6 B7 -99.51(14) . . . . ?
C2 B4 B7 B3 -39.05(14) . . . . ?
C2 B4 B7 B4 -1.9(2) . . . 8_565 ?
C2 B4 B7 B6 61.69(17) . . . 8_565 ?
C2 B4 B7 B6 98.86(13) . . . . ?
C3 C1 C2 C2 -98.94(11) . . . 8_565 ?
C3 C1 C2 B1 -30.08(17) . . . . ?
C3 C1 C2 B2 42.07(18) . . . . ?
C3 C1 C2 B3 -168.48(11) . . . . ?
C3 C1 C2 B4 117.80(15) . . . . ?
C3 C1 C5 C8 1.7(2) . . . . ?
C3 C4 C6 C8 1.0(2) . . . . ?
C4 C6 C8 C5 -0.5(3) . . . . ?
C5 C1 C2 C2 81.70(14) . . . 8_565 ?
C5 C1 C2 B1 150.56(13) . . . . ?
C5 C1 C2 B2 -137.29(14) . . . . ?
C5 C1 C2 B3 12.15(19) . . . . ?
C5 C1 C2 B4 -61.56(19) . . . . ?
C5 C1 C3 C4 -1.3(2) . . . . ?
C7 C4 C6 C8 -178.71(16) . . . . ?
B1 C2 B2 B4 -140.79(13) . . . . ?
B1 C2 B2 B5 -38.68(13) . . . . ?
B1 C2 B2 B6 -101.51(13) . . . . ?
B1 C2 B3 C2 -32.86(13) . . . 8_565 ?
B1 C2 B3 B4 3.24(16) . . . 8_565 ?
B1 C2 B3 B4 105.53(12) . . . . ?
B1 C2 B3 B7 66.16(12) . . . . ?
B1 C2 B4 B2 37.40(11) . . . . ?
B1 C2 B4 B3 -103.27(12) . . . . ?
B1 C2 B4 B6 -1.67(16) . . . . ?
B1 C2 B4 B7 -64.20(17) . . . . ?
B1 B2 B4 C2 -34.99(11) . . . . ?
B1 B2 B4 B3 -0.02(16) . . . . ?
B1 B2 B4 B6 100.31(14) . . . . ?
B1 B2 B4 B7 62.82(15) . . . . ?
B1 B2 B5 B2 -37.60(16) . . . 8_565 ?
B1 B2 B5 B6 -137.88(15) . . . . ?
B1 B2 B5 B6 -100.61(14) . . . 8_565 ?
B1 B2 B6 B4 -101.07(14) . . . . ?
B1 B2 B6 B5 37.27(13) . . . . ?
B1 B2 B6 B6 -0.17(12) . . . 8_565 ?
B1 B2 B6 B7 -63.59(16) . . . . ?
B1 B5 B6 B2 -37.61(10) . . . . ?
B1 B5 B6 B4 -0.29(16) . . . . ?
B1 B5 B6 B6 100.57(10) . . . 8_565 ?
B1 B5 B6 B7 63.14(15) . . . . ?
B2 C2 B1 C2 138.34(10) . . . 8_565 ?
B2 C2 B1 B2 102.28(16) . . . 8_565 ?
B2 C2 B1 B5 39.13(10) . . . . ?
B2 C2 B3 C2 -100.66(10) . . . 8_565 ?
B2 C2 B3 B4 -64.56(14) . . . 8_565 ?
B2 C2 B3 B4 37.73(12) . . . . ?
B2 C2 B3 B7 -1.64(13) . . . . ?
B2 C2 B4 B3 -140.67(13) . . . . ?
B2 C2 B4 B6 -39.07(12) . . . . ?
B2 C2 B4 B7 -101.60(16) . . . . ?
B2 B1 B2 C2 -97.82(14) 8_565 . . . ?
B2 B1 B2 B4 -63.21(17) 8_565 . . . ?
B2 B1 B2 B5 37.90(15) 8_565 . . . ?
B2 B1 B2 B6 0.3(2) 8_565 . . . ?
B2 B1 B5 B2 -138.02(18) 8_565 . . . ?
B2 B1 B5 B2 138.02(18) . . . 8_565 ?
B2 B1 B5 B6 100.61(15) . . . 8_565 ?
B2 B1 B5 B6 -100.61(15) 8_565 . . . ?
B2 B1 B5 B6 -37.41(11) 8_565 . . 8_565 ?
B2 B1 B5 B6 37.41(11) . . . . ?
B2 B4 B6 B5 -37.36(12) . . . . ?
B2 B4 B6 B6 -100.91(9) . . . 8_565 ?
B2 B4 B6 B7 -138.02(14) . . . . ?
B2 B4 B7 B3 -100.51(15) . . . . ?
B2 B4 B7 B4 -63.4(2) . . . 8_565 ?
B2 B4 B7 B6 0.23(18) . . . 8_565 ?
B2 B4 B7 B6 37.39(12) . . . . ?
B2 B5 B6 B2 -101.02(16) 8_565 . . . ?
B2 B5 B6 B4 -63.70(16) 8_565 . . . ?
B2 B5 B6 B4 37.32(12) . . . . ?
B2 B5 B6 B6 138.18(10) . . . 8_565 ?
B2 B5 B6 B6 37.15(8) 8_565 . . 8_565 ?
B2 B5 B6 B7 -0.27(17) 8_565 . . . ?
B2 B5 B6 B7 100.75(14) . . . . ?
B2 B6 B7 B3 0.18(16) . . . . ?
B2 B6 B7 B4 63.86(17) . . . 8_565 ?
B2 B6 B7 B4 -37.53(12) . . . . ?
B2 B6 B7 B6 101.00(12) . . . 8_565 ?
B3 C2 B1 C2 32.84(13) . . . 8_565 ?
B3 C2 B1 B2 -3.22(16) . . . 8_565 ?
B3 C2 B1 B2 -105.50(12) . . . . ?
B3 C2 B1 B5 -66.37(12) . . . . ?
B3 C2 B2 B1 103.26(12) . . . . ?
B3 C2 B2 B4 -37.54(11) . . . . ?
B3 C2 B2 B5 64.57(16) . . . . ?
B3 C2 B2 B6 1.75(15) . . . . ?
B3 C2 B4 B2 140.67(13) . . . . ?
B3 C2 B4 B6 101.60(15) . . . . ?
B3 C2 B4 B7 39.08(15) . . . . ?
B3 B4 B6 B2 100.73(14) . . . . ?
B3 B4 B6 B5 63.37(17) . . . . ?
B3 B4 B6 B6 -0.18(13) . . . 8_565 ?
B3 B4 B6 B7 -37.29(13) . . . . ?
B3 B4 B7 B4 37.14(17) . . . 8_565 ?
B3 B4 B7 B6 100.74(15) . . . 8_565 ?
B3 B4 B7 B6 137.90(15) . . . . ?
B4 C2 B1 C2 100.72(10) . . . 8_565 ?
B4 C2 B1 B2 -37.62(12) . . . . ?
B4 C2 B1 B2 64.66(14) . . . 8_565 ?
B4 C2 B1 B5 1.51(13) . . . . ?
B4 C2 B2 B1 140.79(13) . . . . ?
B4 C2 B2 B5 102.11(15) . . . . ?
B4 C2 B2 B6 39.29(12) . . . . ?
B4 C2 B3 C2 -138.39(11) . . . 8_565 ?
B4 C2 B3 B4 -102.29(18) . . . 8_565 ?
B4 C2 B3 B7 -39.37(10) . . . . ?
B4 B2 B5 B1 100.48(14) . . . . ?
B4 B2 B5 B2 62.89(19) . . . 8_565 ?
B4 B2 B5 B6 -0.13(16) . . . 8_565 ?
B4 B2 B5 B6 -37.39(12) . . . . ?
B4 B2 B6 B5 138.35(14) . . . . ?
B4 B2 B6 B6 100.91(9) . . . 8_565 ?
B4 B2 B6 B7 37.49(12) . . . . ?
B4 B3 B4 C2 98.01(15) 8_565 . . . ?
B4 B3 B4 B2 63.39(19) 8_565 . . . ?
B4 B3 B4 B6 0.3(2) 8_565 . . . ?
B4 B3 B4 B7 -37.21(17) 8_565 . . . ?
B4 B3 B7 B4 -138.74(19) . . . 8_565 ?
B4 B3 B7 B4 138.74(19) 8_565 . . . ?
B4 B3 B7 B6 -37.62(11) . . . . ?
B4 B3 B7 B6 101.11(16) 8_565 . . . ?
B4 B3 B7 B6 -101.12(16) . . . 8_565 ?
B4 B3 B7 B6 37.62(11) 8_565 . . 8_565 ?
B4 B6 B7 B3 37.71(11) . . . . ?
B4 B6 B7 B4 101.39(17) . . . 8_565 ?
B4 B6 B7 B6 138.53(11) . . . 8_565 ?
B5 B1 B2 C2 -135.72(14) . . . . ?
B5 B1 B2 B4 -101.11(15) . . . . ?
B5 B1 B2 B6 -37.63(14) . . . . ?
B5 B2 B4 C2 -97.87(12) . . . . ?
B5 B2 B4 B3 -62.90(15) . . . . ?
B5 B2 B4 B6 37.43(13) . . . . ?
B5 B2 B4 B7 -0.06(16) . . . . ?
B5 B2 B6 B4 -138.35(14) . . . . ?
B5 B2 B6 B6 -37.44(9) . . . 8_565 ?
B5 B2 B6 B7 -100.86(15) . . . . ?
B5 B6 B7 B3 -63.37(15) . . . . ?
B5 B6 B7 B4 -101.08(13) . . . . ?
B5 B6 B7 B4 0.31(18) . . . 8_565 ?
B5 B6 B7 B6 37.45(14) . . . 8_565 ?
B6 B2 B4 C2 -135.29(13) . . . . ?
B6 B2 B4 B3 -100.33(15) . . . . ?
B6 B2 B4 B7 -37.49(13) . . . . ?
B6 B2 B5 B1 137.88(15) . . . . ?
B6 B2 B5 B2 100.28(17) . . . 8_565 ?
B6 B2 B5 B6 37.26(13) . . . 8_565 ?
B6 B4 B7 B3 -137.90(15) . . . . ?
B6 B4 B7 B4 -100.77(19) . . . 8_565 ?
B6 B4 B7 B6 -37.16(14) . . . 8_565 ?
B6 B5 B6 B2 -138.18(10) 8_565 . . . ?
B6 B5 B6 B4 -100.86(12) 8_565 . . . ?
B6 B5 B6 B7 -37.42(15) 8_565 . . . ?
B6 B6 B7 B3 -100.83(11) 8_565 . . . ?
B6 B6 B7 B4 -37.14(9) 8_565 . . 8_565 ?
B6 B6 B7 B4 -138.53(11) 8_565 . . . ?
B7 B3 B4 C2 135.23(16) . . . . ?
B7 B3 B4 B2 100.60(16) . . . . ?
B7 B3 B4 B6 37.51(15) . . . . ?
B7 B4 B6 B2 138.02(14) . . . . ?
B7 B4 B6 B5 100.66(15) . . . . ?
B7 B4 B6 B6 37.11(10) . . . 8_565 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_m-3ph
_database_code_depnum_ccdc_archive 'CCDC 2214758'
loop_
_audit_author_name
_audit_author_address
'Shinuo Xu'
;Fuzhou University
China
;
_audit_update_record             
;
2022-12-03 deposited with the CCDC.	2023-03-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H12 N2'
_chemical_formula_weight         280.32

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.183(6)
_cell_length_b                   9.523(8)
_cell_length_c                   10.047(9)
_cell_angle_alpha                99.63(4)
_cell_angle_beta                 116.10(3)
_cell_angle_gamma                98.13(4)
_cell_volume                     754.6(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4033
_cell_measurement_theta_min      2.3380
_cell_measurement_theta_max      27.0058

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_F_000             292
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.073
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14256
_diffrn_reflns_av_unetI/netI     0.0598
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.236
_diffrn_reflns_theta_max         27.167
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             3247
_reflns_number_gt                2229
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0603P)²+0.0352P]
 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     SHELXL
_refine_ls_extinction_coef       0.065(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3247
_refine_ls_number_parameters     200
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0439
_refine_ls_wR_factor_ref         0.1225
_refine_ls_wR_factor_gt          0.1090
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_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
N001 N 0.69549(17) 0.54736(15) 0.16837(17) 0.0396(4) Uani 1 1 d . . . . .
C002 C 0.75914(18) 0.24916(15) 0.63118(17) 0.0253(3) Uani 1 1 d . . . . .
C003 C 0.61775(17) 0.08996(15) 0.30065(17) 0.0251(3) Uani 1 1 d . . . . .
C004 C 0.72123(17) 0.02878(15) 0.42818(17) 0.0246(3) Uani 1 1 d . . . . .
N005 N 1.1100(2) 0.72480(15) 0.95899(17) 0.0458(4) Uani 1 1 d . . . . .
C006 C 0.67780(18) 0.22838(15) 0.29119(17) 0.0264(3) Uani 1 1 d . . . . .
H006 H 0.7843 0.2832 0.3646 0.032 Uiso 1 1 calc R U . . .
C007 C 0.79026(17) 0.10513(15) 0.58307(17) 0.0254(3) Uani 1 1 d . . . . .
C008 C 0.45935(18) 0.00968(16) 0.18705(17) 0.0292(4) Uani 1 1 d . . . . .
H008 H 0.4181 -0.0840 0.1902 0.035 Uiso 1 1 calc R U . . .
C009 C 0.57978(18) 0.28549(15) 0.17284(17) 0.0268(4) Uani 1 1 d . . . . .
C00A C 0.75272(18) -0.10743(16) 0.39276(18) 0.0292(4) Uani 1 1 d . . . . .
H00A H 0.7062 -0.1594 0.2906 0.035 Uiso 1 1 calc R U . . .
C00B C 0.8634(2) 0.50173(16) 0.77719(18) 0.0311(4) Uani 1 1 d . . . . .
C00C C 0.64384(19) 0.43086(17) 0.16801(18) 0.0299(4) Uani 1 1 d . . . . .
C00D C 0.89220(19) 0.36783(16) 0.72961(17) 0.0279(4) Uani 1 1 d . . . . .
H00D H 1.0012 0.3577 0.7639 0.034 Uiso 1 1 calc R U . . .
C00E C 0.42059(19) 0.20554(16) 0.06138(17) 0.0300(4) Uani 1 1 d . . . . .
H00E H 0.3548 0.2445 -0.0170 0.036 Uiso 1 1 calc R U . . .
C00F C 0.59733(19) 0.26747(17) 0.58360(19) 0.0320(4) Uani 1 1 d . . . . .
H00F H 0.5066 0.1890 0.5176 0.038 Uiso 1 1 calc R U . . .
C00G C 0.85222(19) -0.16697(17) 0.5071(2) 0.0333(4) Uani 1 1 d . . . . .
H00G H 0.8732 -0.2576 0.4815 0.040 Uiso 1 1 calc R U . . .
C00H C 0.92023(19) -0.09178(17) 0.65922(19) 0.0353(4) Uani 1 1 d . . . . .
H00H H 0.9869 -0.1317 0.7362 0.042 Uiso 1 1 calc R U . . .
C00I C 0.88892(19) 0.04276(16) 0.69662(18) 0.0322(4) Uani 1 1 d . . . . .
H00I H 0.9344 0.0927 0.7993 0.039 Uiso 1 1 calc R U . . .
C00J C 0.36201(19) 0.06698(17) 0.06940(18) 0.0321(4) Uani 1 1 d . . . . .
H00J H 0.2562 0.0117 -0.0050 0.038 Uiso 1 1 calc R U . . .
C00K C 1.0026(2) 0.62482(17) 0.87894(19) 0.0347(4) Uani 1 1 d . . . . .
C00L C 0.5700(2) 0.40042(18) 0.6330(2) 0.0409(4) Uani 1 1 d . . . . .
H00L H 0.4612 0.4103 0.6012 0.049 Uiso 1 1 calc R U . . .
C00M C 0.7022(2) 0.51847(18) 0.7289(2) 0.0407(4) Uani 1 1 d . . . . .
H00M H 0.6836 0.6085 0.7609 0.049 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
N001 C00C 1.142(2) . ?
C002 C00D 1.386(2) . ?
C002 C00F 1.394(2) . ?
C002 C007 1.486(2) . ?
C003 C006 1.390(2) . ?
C003 C008 1.391(2) . ?
C003 C004 1.490(2) . ?
C004 C00A 1.391(2) . ?
C004 C007 1.405(2) . ?
N005 C00K 1.143(2) . ?
C006 C009 1.390(2) . ?
C006 H006 0.9300 . ?
C007 C00I 1.395(2) . ?
C008 C00J 1.385(2) . ?
C008 H008 0.9300 . ?
C009 C00E 1.389(2) . ?
C009 C00C 1.443(2) . ?
C00A C00G 1.385(2) . ?
C00A H00A 0.9300 . ?
C00B C00M 1.383(2) . ?
C00B C00D 1.388(2) . ?
C00B C00K 1.442(3) . ?
C00D H00D 0.9300 . ?
C00E C00J 1.382(2) . ?
C00E H00E 0.9300 . ?
C00F C00L 1.379(2) . ?
C00F H00F 0.9300 . ?
C00G C00H 1.380(3) . ?
C00G H00G 0.9300 . ?
C00H C00I 1.380(2) . ?
C00H H00H 0.9300 . ?
C00I H00I 0.9300 . ?
C00J H00J 0.9300 . ?
C00L C00M 1.375(3) . ?
C00L H00L 0.9300 . ?
C00M H00M 0.9300 . ?

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
C00D C002 C00F 118.41(15) . . ?
C00D C002 C007 120.14(14) . . ?
C00F C002 C007 121.42(14) . . ?
C006 C003 C008 118.23(15) . . ?
C006 C003 C004 120.80(14) . . ?
C008 C003 C004 120.97(13) . . ?
C00A C004 C007 118.89(14) . . ?
C00A C004 C003 118.92(14) . . ?
C007 C004 C003 122.18(14) . . ?
C009 C006 C003 120.48(14) . . ?
C009 C006 H006 119.8 . . ?
C003 C006 H006 119.8 . . ?
C00I C007 C004 119.18(15) . . ?
C00I C007 C002 118.39(15) . . ?
C004 C007 C002 122.42(14) . . ?
C00J C008 C003 121.11(14) . . ?
C00J C008 H008 119.4 . . ?
C003 C008 H008 119.4 . . ?
C00E C009 C006 120.87(14) . . ?
C00E C009 C00C 119.86(15) . . ?
C006 C009 C00C 119.25(14) . . ?
C00G C00A C004 121.07(16) . . ?
C00G C00A H00A 119.5 . . ?
C004 C00A H00A 119.5 . . ?
C00M C00B C00D 120.73(15) . . ?
C00M C00B C00K 119.37(15) . . ?
C00D C00B C00K 119.89(15) . . ?
N001 C00C C009 178.07(17) . . ?
C002 C00D C00B 120.26(15) . . ?
C002 C00D H00D 119.9 . . ?
C00B C00D H00D 119.9 . . ?
C00J C00E C009 118.63(15) . . ?
C00J C00E H00E 120.7 . . ?
C009 C00E H00E 120.7 . . ?
C00L C00F C002 120.91(15) . . ?
C00L C00F H00F 119.5 . . ?
C002 C00F H00F 119.5 . . ?
C00H C00G C00A 119.99(16) . . ?
C00H C00G H00G 120.0 . . ?
C00A C00G H00G 120.0 . . ?
C00I C00H C00G 119.76(15) . . ?
C00I C00H H00H 120.1 . . ?
C00G C00H H00H 120.1 . . ?
C00H C00I C007 121.10(16) . . ?
C00H C00I H00I 119.5 . . ?
C007 C00I H00I 119.5 . . ?
C00E C00J C008 120.66(15) . . ?
C00E C00J H00J 119.7 . . ?
C008 C00J H00J 119.7 . . ?
N005 C00K C00B 178.16(18) . . ?
C00M C00L C00F 120.51(16) . . ?
C00M C00L H00L 119.7 . . ?
C00F C00L H00L 119.7 . . ?
C00L C00M C00B 119.16(16) . . ?
C00L C00M H00M 120.4 . . ?
C00B C00M H00M 120.4 . . ?

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
C006 C003 C004 C00A -125.01(16) . . . . ?
C008 C003 C004 C00A 54.3(2) . . . . ?
C006 C003 C004 C007 54.0(2) . . . . ?
C008 C003 C004 C007 -126.70(16) . . . . ?
C008 C003 C006 C009 1.4(2) . . . . ?
C004 C003 C006 C009 -179.26(13) . . . . ?
C00A C004 C007 C00I 0.4(2) . . . . ?
C003 C004 C007 C00I -178.63(13) . . . . ?
C00A C004 C007 C002 -178.27(13) . . . . ?
C003 C004 C007 C002 2.7(2) . . . . ?
C00D C002 C007 C00I 54.28(19) . . . . ?
C00F C002 C007 C00I -123.48(16) . . . . ?
C00D C002 C007 C004 -127.07(16) . . . . ?
C00F C002 C007 C004 55.2(2) . . . . ?
C006 C003 C008 C00J -1.5(2) . . . . ?
C004 C003 C008 C00J 179.19(14) . . . . ?
C003 C006 C009 C00E -0.3(2) . . . . ?
C003 C006 C009 C00C 178.53(13) . . . . ?
C007 C004 C00A C00G -0.9(2) . . . . ?
C003 C004 C00A C00G 178.09(13) . . . . ?
C00F C002 C00D C00B -0.9(2) . . . . ?
C007 C002 C00D C00B -178.70(13) . . . . ?
C00M C00B C00D C002 0.8(2) . . . . ?
C00K C00B C00D C002 -179.67(14) . . . . ?
C006 C009 C00E C00J -0.7(2) . . . . ?
C00C C009 C00E C00J -179.58(14) . . . . ?
C00D C002 C00F C00L 0.1(2) . . . . ?
C007 C002 C00F C00L 177.86(14) . . . . ?
C004 C00A C00G C00H 0.8(2) . . . . ?
C00A C00G C00H C00I -0.1(2) . . . . ?
C00G C00H C00I C007 -0.4(2) . . . . ?
C004 C007 C00I C00H 0.3(2) . . . . ?
C002 C007 C00I C00H 179.01(13) . . . . ?
C009 C00E C00J C008 0.7(2) . . . . ?
C003 C008 C00J C00E 0.4(2) . . . . ?
C002 C00F C00L C00M 0.9(3) . . . . ?
C00F C00L C00M C00B -1.0(3) . . . . ?
C00D C00B C00M C00L 0.1(3) . . . . ?
C00K C00B C00M C00L -179.42(16) . . . . ?

_refine_diff_density_max         0.198
_refine_diff_density_min         -0.154
_refine_diff_density_rms         0.041

_shelxl_version_number           2013-2



####################################################################### 
# 
# 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_o-OCB
_database_code_depnum_ccdc_archive 'CCDC 2132546'
loop_
_audit_author_name
_audit_author_address
'Shinuo Xu'
;Fuzhou University
China
;
_audit_update_record             
;
2022-12-03 deposited with the CCDC.	2023-03-13 downloaded from the CCDC.
;
_audit_creation_date             2022-11-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C16 H18 B10 N2'
_chemical_formula_sum            'C16 H18 B10 N2'
_chemical_formula_weight         346.42
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.1494(6)
_cell_length_b                   10.0960(8)
_cell_length_c                   12.6685(9)
_cell_angle_alpha                104.041(2)
_cell_angle_beta                 91.846(2)
_cell_angle_gamma                108.764(3)
_cell_volume                     950.51(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7681
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.0023
_cell_measurement_theta_min      2.3878
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.063
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             356
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            21097
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.054
_diffrn_reflns_theta_min         2.211
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2741
_reflns_number_total             3355
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/2 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.228
_refine_diff_density_min         -0.227
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3355
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0426
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0573P)²+0.3431P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1091
_refine_ls_wR_factor_ref         0.1156
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00B(H00B), C00C(H00C), C00D(H00D), C00E(H00E), C00F(H00F), C00G(H00G),
 C00H(H00H), C00I(H00I)
2.b Boron cage BH refined with riding coordinates:
 B00J(H00J), B00K(H00K), B00L(H00L), B00M(H00M), B00N(H00N), B00O(H00O),
 B00P(H00P), B00Q(H00Q), B00R(H00R), B00S(H00S)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
N001 N 0.64491(18) 0.41127(16) 0.23017(11) 0.0315(3) Uani 1 1 d . . . . .
C002 C 0.31502(19) 0.36542(16) 0.19090(12) 0.0205(3) Uani 1 1 d . . . . .
N003 N 0.57220(19) 0.7160(2) 0.55949(12) 0.0415(4) Uani 1 1 d . . . . .
C004 C 0.20765(19) 0.71955(16) 0.38783(12) 0.0206(3) Uani 1 1 d . . . . .
C005 C 0.23331(18) 0.46542(15) 0.17873(11) 0.0188(3) Uani 1 1 d . . . . .
C006 C 0.33397(19) 0.62240(15) 0.18625(11) 0.0184(3) Uani 1 1 d . . . . .
C007 C 0.26537(18) 0.70269(16) 0.48802(12) 0.0206(3) Uani 1 1 d . . . . .
C008 C 0.5007(2) 0.39797(16) 0.21364(12) 0.0230(3) Uani 1 1 d . . . . .
C009 C 0.32353(19) 0.75691(15) 0.30090(12) 0.0202(3) Uani 1 1 d . . . . .
C00A C 0.4395(2) 0.71006(18) 0.52164(12) 0.0262(4) Uani 1 1 d . . . . .
C00B C 0.05179(19) 0.41276(17) 0.15607(13) 0.0244(4) Uani 1 1 d . . . . .
H00B H -0.0059 0.4764 0.1485 0.029 Uiso 1 1 calc R U . . .
C00C C 0.1523(2) 0.68179(17) 0.56792(12) 0.0250(4) Uani 1 1 d . . . . .
H00C H 0.1918 0.6694 0.6333 0.030 Uiso 1 1 calc R U . . .
C00D C 0.2155(2) 0.22010(17) 0.17858(13) 0.0274(4) Uani 1 1 d . . . . .
H00D H 0.2709 0.1550 0.1863 0.033 Uiso 1 1 calc R U . . .
C00E C -0.0447(2) 0.26871(18) 0.14459(13) 0.0284(4) Uani 1 1 d . . . . .
H00E H -0.1656 0.2372 0.1296 0.034 Uiso 1 1 calc R U . . .
C00F C 0.0362(2) 0.17161(18) 0.15508(13) 0.0300(4) Uani 1 1 d . . . . .
H00F H -0.0290 0.0745 0.1465 0.036 Uiso 1 1 calc R U . . .
C00G C 0.0358(2) 0.7153(2) 0.37373(14) 0.0325(4) Uani 1 1 d . . . . .
H00G H -0.0063 0.7260 0.3083 0.039 Uiso 1 1 calc R U . . .
C00H C -0.0163(2) 0.67930(18) 0.55128(13) 0.0302(4) Uani 1 1 d . . . . .
H00H H -0.0901 0.6667 0.6052 0.036 Uiso 1 1 calc R U . . .
C00I C -0.0741(2) 0.6958(2) 0.45348(14) 0.0379(5) Uani 1 1 d . . . . .
H00I H -0.1882 0.6937 0.4411 0.045 Uiso 1 1 calc R U . . .
B00J B 0.5088(2) 0.71065(18) 0.28612(14) 0.0204(4) Uani 1 1 d . . . . .
H00J H 0.5522 0.6550 0.3402 0.025 Uiso 1 1 calc R U . . .
B00K B 0.5361(2) 0.67507(19) 0.14365(14) 0.0231(4) Uani 1 1 d . . . . .
H00K H 0.6010 0.5987 0.1050 0.028 Uiso 1 1 calc R U . . .
B00L B 0.3542(2) 0.68995(19) 0.07353(14) 0.0242(4) Uani 1 1 d . . . . .
H00L H 0.2994 0.6229 -0.0102 0.029 Uiso 1 1 calc R U . . .
B00M B 0.6557(2) 0.8464(2) 0.23509(15) 0.0277(4) Uani 1 1 d . . . . .
H00M H 0.7979 0.8809 0.2561 0.033 Uiso 1 1 calc R U . . .
B00N B 0.2202(2) 0.73746(19) 0.17244(14) 0.0237(4) Uani 1 1 d . . . . .
H00N H 0.0773 0.6994 0.1533 0.028 Uiso 1 1 calc R U . . .
B00O B 0.3378(3) 0.91088(19) 0.26234(15) 0.0270(4) Uani 1 1 d . . . . .
H00O H 0.2722 0.9870 0.3005 0.032 Uiso 1 1 calc R U . . .
B00P B 0.5584(3) 0.8352(2) 0.10276(16) 0.0301(4) Uani 1 1 d . . . . .
H00P H 0.6376 0.8637 0.0377 0.036 Uiso 1 1 calc R U . . .
B00Q B 0.5195(2) 0.89492(19) 0.33330(15) 0.0250(4) Uani 1 1 d . . . . .
H00Q H 0.5732 0.9608 0.4175 0.030 Uiso 1 1 calc R U . . .
B00R B 0.3609(3) 0.8727(2) 0.12023(15) 0.0299(4) Uani 1 1 d . . . . .
H00R H 0.3108 0.9249 0.0661 0.036 Uiso 1 1 calc R U . . .
B00S B 0.5479(3) 0.9704(2) 0.21897(16) 0.0316(5) Uani 1 1 d . . . . .
H00S H 0.6203 1.0861 0.2288 0.038 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
N001 C008 1.145(2) . ?
C002 C005 1.410(2) . ?
C002 C008 1.445(2) . ?
C002 C00D 1.396(2) . ?
N003 C00A 1.146(2) . ?
C004 C007 1.407(2) . ?
C004 C009 1.512(2) . ?
C004 C00G 1.391(2) . ?
C005 C006 1.510(2) . ?
C005 C00B 1.395(2) . ?
C006 C009 1.757(2) . ?
C006 B00J 1.716(2) . ?
C006 B00K 1.709(2) . ?
C006 B00L 1.717(2) . ?
C006 B00N 1.738(2) . ?
C007 C00A 1.442(2) . ?
C007 C00C 1.399(2) . ?
C009 B00J 1.721(2) . ?
C009 B00N 1.746(2) . ?
C009 B00O 1.710(2) . ?
C009 B00Q 1.706(2) . ?
C00B H00B 0.9300 . ?
C00B C00E 1.382(2) . ?
C00C H00C 0.9300 . ?
C00C C00H 1.374(2) . ?
C00D H00D 0.9300 . ?
C00D C00F 1.380(2) . ?
C00E H00E 0.9300 . ?
C00E C00F 1.374(2) . ?
C00F H00F 0.9300 . ?
C00G H00G 0.9300 . ?
C00G C00I 1.380(2) . ?
C00H H00H 0.9300 . ?
C00H C00I 1.378(2) . ?
C00I H00I 0.9300 . ?
B00J H00J 1.1000 . ?
B00J B00K 1.789(2) . ?
B00J B00M 1.776(2) . ?
B00J B00Q 1.783(2) . ?
B00K H00K 1.1000 . ?
B00K B00L 1.770(3) . ?
B00K B00M 1.776(3) . ?
B00K B00P 1.771(2) . ?
B00L H00L 1.1000 . ?
B00L B00N 1.768(2) . ?
B00L B00P 1.784(3) . ?
B00L B00R 1.778(3) . ?
B00M H00M 1.1000 . ?
B00M B00P 1.793(3) . ?
B00M B00Q 1.778(3) . ?
B00M B00S 1.789(3) . ?
B00N H00N 1.1000 . ?
B00N B00O 1.779(3) . ?
B00N B00R 1.760(3) . ?
B00O H00O 1.1000 . ?
B00O B00Q 1.779(3) . ?
B00O B00R 1.777(3) . ?
B00O B00S 1.776(3) . ?
B00P H00P 1.1000 . ?
B00P B00R 1.777(3) . ?
B00P B00S 1.774(3) . ?
B00Q H00Q 1.1000 . ?
B00Q B00S 1.782(3) . ?
B00R H00R 1.1000 . ?
B00R B00S 1.781(3) . ?
B00S H00S 1.1000 . ?

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
C005 C002 C008 125.61(13) . . ?
C00D C002 C005 120.25(14) . . ?
C00D C002 C008 114.12(13) . . ?
C007 C004 C009 124.56(13) . . ?
C00G C004 C007 116.80(14) . . ?
C00G C004 C009 118.32(13) . . ?
C002 C005 C006 122.84(13) . . ?
C00B C005 C002 117.10(13) . . ?
C00B C005 C006 120.04(13) . . ?
C005 C006 C009 118.80(11) . . ?
C005 C006 B00J 117.47(12) . . ?
C005 C006 B00K 122.00(12) . . ?
C005 C006 B00L 122.35(12) . . ?
C005 C006 B00N 119.14(12) . . ?
B00J C006 C009 59.41(9) . . ?
B00J C006 B00L 113.31(11) . . ?
B00J C006 B00N 110.56(12) . . ?
B00K C006 C009 109.35(11) . . ?
B00K C006 B00J 62.95(9) . . ?
B00K C006 B00L 62.23(10) . . ?
B00K C006 B00N 111.84(11) . . ?
B00L C006 C009 109.30(11) . . ?
B00L C006 B00N 61.57(9) . . ?
B00N C006 C009 59.92(9) . . ?
C004 C007 C00A 126.00(13) . . ?
C00C C007 C004 120.46(14) . . ?
C00C C007 C00A 113.50(13) . . ?
N001 C008 C002 174.14(16) . . ?
C004 C009 C006 121.48(11) . . ?
C004 C009 B00J 121.67(12) . . ?
C004 C009 B00N 117.06(12) . . ?
C004 C009 B00O 118.32(12) . . ?
C004 C009 B00Q 121.40(12) . . ?
B00J C009 C006 59.12(8) . . ?
B00J C009 B00N 109.97(11) . . ?
B00N C009 C006 59.51(9) . . ?
B00O C009 C006 109.24(11) . . ?
B00O C009 B00J 113.15(12) . . ?
B00O C009 B00N 61.95(10) . . ?
B00Q C009 C006 109.36(11) . . ?
B00Q C009 B00J 62.70(10) . . ?
B00Q C009 B00N 112.60(12) . . ?
B00Q C009 B00O 62.78(10) . . ?
N003 C00A C007 172.51(15) . . ?
C005 C00B H00B 119.1 . . ?
C00E C00B C005 121.88(15) . . ?
C00E C00B H00B 119.1 . . ?
C007 C00C H00C 119.5 . . ?
C00H C00C C007 121.04(14) . . ?
C00H C00C H00C 119.5 . . ?
C002 C00D H00D 119.5 . . ?
C00F C00D C002 121.01(15) . . ?
C00F C00D H00D 119.5 . . ?
C00B C00E H00E 119.7 . . ?
C00F C00E C00B 120.63(15) . . ?
C00F C00E H00E 119.7 . . ?
C00D C00F H00F 120.4 . . ?
C00E C00F C00D 119.12(15) . . ?
C00E C00F H00F 120.4 . . ?
C004 C00G H00G 118.9 . . ?
C00I C00G C004 122.23(15) . . ?
C00I C00G H00G 118.9 . . ?
C00C C00H H00H 120.5 . . ?
C00C C00H C00I 118.99(15) . . ?
C00I C00H H00H 120.5 . . ?
C00G C00I H00I 119.8 . . ?
C00H C00I C00G 120.48(15) . . ?
C00H C00I H00I 119.8 . . ?
C006 B00J C009 61.47(9) . . ?
C006 B00J H00J 122.2 . . ?
C006 B00J B00K 58.33(9) . . ?
C006 B00J B00M 105.95(12) . . ?
C006 B00J B00Q 107.67(12) . . ?
C009 B00J H00J 122.4 . . ?
C009 B00J B00K 107.35(12) . . ?
C009 B00J B00M 105.75(12) . . ?
C009 B00J B00Q 58.22(9) . . ?
B00K B00J H00J 122.1 . . ?
B00M B00J H00J 123.0 . . ?
B00M B00J B00K 59.77(10) . . ?
B00M B00J B00Q 59.96(10) . . ?
B00Q B00J H00J 121.9 . . ?
B00Q B00J B00K 107.96(12) . . ?
C006 B00K B00J 58.71(9) . . ?
C006 B00K H00K 123.6 . . ?
C006 B00K B00L 59.09(9) . . ?
C006 B00K B00M 106.24(12) . . ?
C006 B00K B00P 106.48(13) . . ?
B00J B00K H00K 122.2 . . ?
B00L B00K B00J 107.38(12) . . ?
B00L B00K H00K 121.4 . . ?
B00L B00K B00M 108.96(13) . . ?
B00L B00K B00P 60.49(10) . . ?
B00M B00K B00J 59.76(10) . . ?
B00M B00K H00K 121.5 . . ?
B00P B00K B00J 107.95(13) . . ?
B00P B00K H00K 121.6 . . ?
B00P B00K B00M 60.73(11) . . ?
C006 B00L B00K 58.68(9) . . ?
C006 B00L H00L 123.4 . . ?
C006 B00L B00N 59.82(9) . . ?
C006 B00L B00P 105.60(12) . . ?
C006 B00L B00R 106.24(12) . . ?
B00K B00L H00L 122.0 . . ?
B00K B00L B00P 59.79(10) . . ?
B00K B00L B00R 107.64(13) . . ?
B00N B00L B00K 107.60(12) . . ?
B00N B00L H00L 121.8 . . ?
B00N B00L B00P 107.23(13) . . ?
B00N B00L B00R 59.51(10) . . ?
B00P B00L H00L 122.5 . . ?
B00R B00L H00L 122.2 . . ?
B00R B00L B00P 59.84(11) . . ?
B00J B00M B00K 60.47(9) . . ?
B00J B00M H00M 121.7 . . ?
B00J B00M B00P 107.54(13) . . ?
B00J B00M B00Q 60.22(10) . . ?
B00J B00M B00S 107.50(13) . . ?
B00K B00M H00M 121.6 . . ?
B00K B00M B00P 59.51(10) . . ?
B00K B00M B00Q 108.72(12) . . ?
B00K B00M B00S 107.26(13) . . ?
B00P B00M H00M 122.3 . . ?
B00Q B00M H00M 121.3 . . ?
B00Q B00M B00P 107.73(14) . . ?
B00Q B00M B00S 59.94(10) . . ?
B00S B00M H00M 122.4 . . ?
B00S B00M B00P 59.36(11) . . ?
C006 B00N C009 60.57(9) . . ?
C006 B00N B00L 58.62(9) . . ?
C006 B00N H00N 122.7 . . ?
C006 B00N B00O 106.97(12) . . ?
C006 B00N B00R 106.09(13) . . ?
C009 B00N B00L 107.47(12) . . ?
C009 B00N H00N 122.9 . . ?
C009 B00N B00O 58.05(9) . . ?
C009 B00N B00R 105.76(13) . . ?
B00L B00N H00N 121.3 . . ?
B00L B00N B00O 109.00(13) . . ?
B00O B00N H00N 121.8 . . ?
B00R B00N B00L 60.52(10) . . ?
B00R B00N H00N 122.6 . . ?
B00R B00N B00O 60.28(10) . . ?
C009 B00O B00N 60.00(9) . . ?
C009 B00O H00O 123.3 . . ?
C009 B00O B00Q 58.49(9) . . ?
C009 B00O B00R 106.55(12) . . ?
C009 B00O B00S 105.86(13) . . ?
B00N B00O H00O 121.9 . . ?
B00N B00O B00Q 107.61(12) . . ?
B00Q B00O H00O 121.8 . . ?
B00R B00O B00N 59.33(10) . . ?
B00R B00O H00O 121.9 . . ?
B00R B00O B00Q 108.24(13) . . ?
B00S B00O B00N 107.30(13) . . ?
B00S B00O H00O 122.3 . . ?
B00S B00O B00Q 60.17(10) . . ?
B00S B00O B00R 60.16(11) . . ?
B00K B00P B00L 59.72(10) . . ?
B00K B00P B00M 59.76(10) . . ?
B00K B00P H00P 122.0 . . ?
B00K B00P B00R 107.64(13) . . ?
B00K B00P B00S 108.13(13) . . ?
B00L B00P B00M 107.58(12) . . ?
B00L B00P H00P 121.9 . . ?
B00M B00P H00P 121.9 . . ?
B00R B00P B00L 59.91(10) . . ?
B00R B00P B00M 107.90(13) . . ?
B00R B00P H00P 121.8 . . ?
B00S B00P B00L 108.23(13) . . ?
B00S B00P B00M 60.19(11) . . ?
B00S B00P H00P 121.4 . . ?
B00S B00P B00R 60.20(11) . . ?
C009 B00Q B00J 59.08(9) . . ?
C009 B00Q B00M 106.32(12) . . ?
C009 B00Q B00O 58.74(9) . . ?
C009 B00Q H00Q 123.6 . . ?
C009 B00Q B00S 105.78(12) . . ?
B00J B00Q H00Q 122.1 . . ?
B00M B00Q B00J 59.82(10) . . ?
B00M B00Q B00O 108.05(13) . . ?
B00M B00Q H00Q 121.7 . . ?
B00M B00Q B00S 60.32(11) . . ?
B00O B00Q B00J 107.03(12) . . ?
B00O B00Q H00Q 122.0 . . ?
B00O B00Q B00S 59.82(11) . . ?
B00S B00Q B00J 107.49(12) . . ?
B00S B00Q H00Q 122.2 . . ?
B00L B00R H00R 121.4 . . ?
B00L B00R B00S 108.20(14) . . ?
B00N B00R B00L 59.97(10) . . ?
B00N B00R B00O 60.39(10) . . ?
B00N B00R B00P 107.93(13) . . ?
B00N B00R H00R 121.7 . . ?
B00N B00R B00S 107.91(13) . . ?
B00O B00R B00L 108.65(12) . . ?
B00O B00R H00R 121.4 . . ?
B00O B00R B00S 59.89(11) . . ?
B00P B00R B00L 60.26(11) . . ?
B00P B00R B00O 108.06(14) . . ?
B00P B00R H00R 121.8 . . ?
B00P B00R B00S 59.82(11) . . ?
B00S B00R H00R 121.9 . . ?
B00M B00S H00S 121.8 . . ?
B00O B00S B00M 107.73(13) . . ?
B00O B00S B00Q 60.01(10) . . ?
B00O B00S B00R 59.95(11) . . ?
B00O B00S H00S 121.8 . . ?
B00P B00S B00M 60.45(11) . . ?
B00P B00S B00O 108.24(13) . . ?
B00P B00S B00Q 108.45(13) . . ?
B00P B00S B00R 59.98(11) . . ?
B00P B00S H00S 121.3 . . ?
B00Q B00S B00M 59.74(10) . . ?
B00Q B00S H00S 121.7 . . ?
B00R B00S B00M 107.93(13) . . ?
B00R B00S B00Q 107.95(13) . . ?
B00R B00S H00S 121.8 . . ?

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
C002 C005 C006 C009 -109.25(15) . . . . ?
C002 C005 C006 B00J -40.88(19) . . . . ?
C002 C005 C006 B00K 32.9(2) . . . . ?
C002 C005 C006 B00L 108.13(16) . . . . ?
C002 C005 C006 B00N -178.86(13) . . . . ?
C002 C005 C00B C00E -0.8(2) . . . . ?
C002 C00D C00F C00E -0.5(2) . . . . ?
C004 C007 C00C C00H -0.9(2) . . . . ?
C004 C009 B00J C006 110.24(14) . . . . ?
C004 C009 B00J B00K 147.50(13) . . . . ?
C004 C009 B00J B00M -149.88(13) . . . . ?
C004 C009 B00J B00Q -111.75(15) . . . . ?
C004 C009 B00N C006 -112.31(13) . . . . ?
C004 C009 B00N B00L -148.76(13) . . . . ?
C004 C009 B00N B00O 109.36(14) . . . . ?
C004 C009 B00N B00R 147.81(13) . . . . ?
C004 C009 B00O B00N -107.36(14) . . . . ?
C004 C009 B00O B00Q 112.85(14) . . . . ?
C004 C009 B00O B00R -145.56(14) . . . . ?
C004 C009 B00O B00S 151.52(13) . . . . ?
C004 C009 B00Q B00J 112.15(15) . . . . ?
C004 C009 B00Q B00M 150.35(13) . . . . ?
C004 C009 B00Q B00O -108.12(15) . . . . ?
C004 C009 B00Q B00S -146.61(14) . . . . ?
C004 C00G C00I C00H -0.1(3) . . . . ?
C005 C002 C00D C00F -0.4(2) . . . . ?
C005 C006 C009 C004 -3.91(19) . . . . ?
C005 C006 C009 B00J 106.65(14) . . . . ?
C005 C006 C009 B00N -108.88(14) . . . . ?
C005 C006 C009 B00O -147.31(13) . . . . ?
C005 C006 C009 B00Q 145.70(13) . . . . ?
C005 C006 B00J C009 -108.87(13) . . . . ?
C005 C006 B00J B00K 113.90(14) . . . . ?
C005 C006 B00J B00M 151.58(12) . . . . ?
C005 C006 B00J B00Q -145.51(12) . . . . ?
C005 C006 B00K B00J -106.96(15) . . . . ?
C005 C006 B00K B00L 112.58(15) . . . . ?
C005 C006 B00K B00M -144.70(13) . . . . ?
C005 C006 B00K B00P 151.71(13) . . . . ?
C005 C006 B00L B00K -112.04(15) . . . . ?
C005 C006 B00L B00N 108.21(15) . . . . ?
C005 C006 B00L B00P -150.64(13) . . . . ?
C005 C006 B00L B00R 146.88(14) . . . . ?
C005 C006 B00N C009 108.33(13) . . . . ?
C005 C006 B00N B00L -113.25(14) . . . . ?
C005 C006 B00N B00O 144.48(13) . . . . ?
C005 C006 B00N B00R -152.36(13) . . . . ?
C005 C00B C00E C00F -0.1(2) . . . . ?
C006 C005 C00B C00E 177.62(14) . . . . ?
C006 C009 B00J B00K 37.26(10) . . . . ?
C006 C009 B00J B00M 99.88(12) . . . . ?
C006 C009 B00J B00Q 138.01(12) . . . . ?
C006 C009 B00N B00L -36.45(10) . . . . ?
C006 C009 B00N B00O -138.33(12) . . . . ?
C006 C009 B00N B00R -99.87(13) . . . . ?
C006 C009 B00O B00N 37.36(11) . . . . ?
C006 C009 B00O B00Q -102.43(12) . . . . ?
C006 C009 B00O B00R -0.84(16) . . . . ?
C006 C009 B00O B00S -63.76(14) . . . . ?
C006 C009 B00Q B00J -37.49(11) . . . . ?
C006 C009 B00Q B00M 0.71(15) . . . . ?
C006 C009 B00Q B00O 102.24(12) . . . . ?
C006 C009 B00Q B00S 63.75(14) . . . . ?
C006 B00J B00K B00L 34.92(11) . . . . ?
C006 B00J B00K B00M 137.14(13) . . . . ?
C006 B00J B00K B00P 98.74(13) . . . . ?
C006 B00J B00M B00K -37.02(11) . . . . ?
C006 B00J B00M B00P 0.72(16) . . . . ?
C006 B00J B00M B00Q 101.50(13) . . . . ?
C006 B00J B00M B00S 63.28(15) . . . . ?
C006 B00J B00Q C009 38.09(10) . . . . ?
C006 B00J B00Q B00M -98.56(13) . . . . ?
C006 B00J B00Q B00O 2.78(15) . . . . ?
C006 B00J B00Q B00S -60.17(15) . . . . ?
C006 B00K B00L B00N 35.87(11) . . . . ?
C006 B00K B00L B00P 135.94(13) . . . . ?
C006 B00K B00L B00R 98.63(13) . . . . ?
C006 B00K B00M B00J 37.26(11) . . . . ?
C006 B00K B00M B00P -100.10(13) . . . . ?
C006 B00K B00M B00Q -0.10(17) . . . . ?
C006 B00K B00M B00S -63.45(15) . . . . ?
C006 B00K B00P B00L -38.47(11) . . . . ?
C006 B00K B00P B00M 99.70(13) . . . . ?
C006 B00K B00P B00R -1.12(17) . . . . ?
C006 B00K B00P B00S 62.48(16) . . . . ?
C006 B00L B00N C009 37.30(10) . . . . ?
C006 B00L B00N B00O 98.72(13) . . . . ?
C006 B00L B00N B00R 135.88(13) . . . . ?
C006 B00L B00P B00K 38.08(11) . . . . ?
C006 B00L B00P B00M 0.90(16) . . . . ?
C006 B00L B00P B00R -99.99(13) . . . . ?
C006 B00L B00P B00S -62.70(15) . . . . ?
C006 B00L B00R B00N -38.82(12) . . . . ?
C006 B00L B00R B00O -1.70(17) . . . . ?
C006 B00L B00R B00P 98.90(13) . . . . ?
C006 B00L B00R B00S 61.78(15) . . . . ?
C006 B00N B00O C009 -37.26(11) . . . . ?
C006 B00N B00O B00Q -1.99(16) . . . . ?
C006 B00N B00O B00R 99.18(13) . . . . ?
C006 B00N B00O B00S 61.41(15) . . . . ?
C006 B00N B00R B00L 38.21(11) . . . . ?
C006 B00N B00R B00O -100.67(13) . . . . ?
C006 B00N B00R B00P 0.33(16) . . . . ?
C006 B00N B00R B00S -62.87(15) . . . . ?
C007 C004 C009 C006 98.40(17) . . . . ?
C007 C004 C009 B00J 27.6(2) . . . . ?
C007 C004 C009 B00N 167.58(13) . . . . ?
C007 C004 C009 B00O -121.35(16) . . . . ?
C007 C004 C009 B00Q -47.6(2) . . . . ?
C007 C004 C00G C00I 0.1(3) . . . . ?
C007 C00C C00H C00I 0.9(3) . . . . ?
C008 C002 C005 C006 1.2(2) . . . . ?
C008 C002 C005 C00B 179.53(14) . . . . ?
C008 C002 C00D C00F -179.09(14) . . . . ?
C009 C004 C007 C00A -3.6(2) . . . . ?
C009 C004 C007 C00C 173.84(14) . . . . ?
C009 C004 C00G C00I -173.76(16) . . . . ?
C009 C006 B00J B00K -137.23(12) . . . . ?
C009 C006 B00J B00M -99.55(12) . . . . ?
C009 C006 B00J B00Q -36.64(10) . . . . ?
C009 C006 B00K B00J 38.28(11) . . . . ?
C009 C006 B00K B00L -102.18(12) . . . . ?
C009 C006 B00K B00M 0.54(15) . . . . ?
C009 C006 B00K B00P -63.05(14) . . . . ?
C009 C006 B00L B00K 102.26(12) . . . . ?
C009 C006 B00L B00N -37.49(11) . . . . ?
C009 C006 B00L B00P 63.66(14) . . . . ?
C009 C006 B00L B00R 1.18(15) . . . . ?
C009 C006 B00N B00L 138.41(12) . . . . ?
C009 C006 B00N B00O 36.14(11) . . . . ?
C009 C006 B00N B00R 99.31(13) . . . . ?
C009 B00J B00K C006 -38.68(10) . . . . ?
C009 B00J B00K B00L -3.77(15) . . . . ?
C009 B00J B00K B00M 98.46(13) . . . . ?
C009 B00J B00K B00P 60.06(15) . . . . ?
C009 B00J B00M B00K -101.21(12) . . . . ?
C009 B00J B00M B00P -63.46(15) . . . . ?
C009 B00J B00M B00Q 37.32(11) . . . . ?
C009 B00J B00M B00S -0.90(16) . . . . ?
C009 B00J B00Q B00M -136.65(13) . . . . ?
C009 B00J B00Q B00O -35.30(11) . . . . ?
C009 B00J B00Q B00S -98.26(13) . . . . ?
C009 B00N B00O B00Q 35.27(11) . . . . ?
C009 B00N B00O B00R 136.44(13) . . . . ?
C009 B00N B00O B00S 98.67(14) . . . . ?
C009 B00N B00R B00L 101.47(13) . . . . ?
C009 B00N B00R B00O -37.41(12) . . . . ?
C009 B00N B00R B00P 63.59(15) . . . . ?
C009 B00N B00R B00S 0.38(16) . . . . ?
C009 B00O B00Q B00J 35.45(11) . . . . ?
C009 B00O B00Q B00M 98.51(13) . . . . ?
C009 B00O B00Q B00S 136.14(13) . . . . ?
C009 B00O B00R B00L 1.57(18) . . . . ?
C009 B00O B00R B00N 38.51(12) . . . . ?
C009 B00O B00R B00P -62.28(16) . . . . ?
C009 B00O B00R B00S -99.10(14) . . . . ?
C009 B00O B00S B00M -0.58(17) . . . . ?
C009 B00O B00S B00P 63.33(16) . . . . ?
C009 B00O B00S B00Q -37.88(11) . . . . ?
C009 B00O B00S B00R 100.27(13) . . . . ?
C009 B00Q B00S B00M -100.08(13) . . . . ?
C009 B00Q B00S B00O 37.98(12) . . . . ?
C009 B00Q B00S B00P -62.88(16) . . . . ?
C009 B00Q B00S B00R 0.61(17) . . . . ?
C00A C007 C00C C00H 176.83(15) . . . . ?
C00B C005 C006 C009 72.47(17) . . . . ?
C00B C005 C006 B00J 140.84(14) . . . . ?
C00B C005 C006 B00K -145.40(14) . . . . ?
C00B C005 C006 B00L -70.15(18) . . . . ?
C00B C005 C006 B00N 2.86(19) . . . . ?
C00B C00E C00F C00D 0.8(2) . . . . ?
C00C C00H C00I C00G -0.4(3) . . . . ?
C00D C002 C005 C006 -177.33(13) . . . . ?
C00D C002 C005 C00B 1.0(2) . . . . ?
C00G C004 C007 C00A -177.03(15) . . . . ?
C00G C004 C007 C00C 0.4(2) . . . . ?
C00G C004 C009 C006 -88.30(17) . . . . ?
C00G C004 C009 B00J -159.06(14) . . . . ?
C00G C004 C009 B00N -19.11(19) . . . . ?
C00G C004 C009 B00O 51.95(19) . . . . ?
C00G C004 C009 B00Q 125.70(16) . . . . ?
B00J C006 C009 C004 -110.55(14) . . . . ?
B00J C006 C009 B00N 144.47(12) . . . . ?
B00J C006 C009 B00O 106.05(13) . . . . ?
B00J C006 C009 B00Q 39.06(11) . . . . ?
B00J C006 B00K B00L -140.46(13) . . . . ?
B00J C006 B00K B00M -37.74(12) . . . . ?
B00J C006 B00K B00P -101.33(13) . . . . ?
B00J C006 B00L B00K 38.13(12) . . . . ?
B00J C006 B00L B00N -101.62(13) . . . . ?
B00J C006 B00L B00P -0.47(16) . . . . ?
B00J C006 B00L B00R -62.95(16) . . . . ?
B00J C006 B00N C009 -32.29(11) . . . . ?
B00J C006 B00N B00L 106.12(12) . . . . ?
B00J C006 B00N B00O 3.85(15) . . . . ?
B00J C006 B00N B00R 67.01(14) . . . . ?
B00J C009 B00N C006 32.05(11) . . . . ?
B00J C009 B00N B00L -4.40(16) . . . . ?
B00J C009 B00N B00O -106.28(13) . . . . ?
B00J C009 B00N B00R -67.83(14) . . . . ?
B00J C009 B00O B00N 101.13(13) . . . . ?
B00J C009 B00O B00Q -38.66(12) . . . . ?
B00J C009 B00O B00R 62.93(16) . . . . ?
B00J C009 B00O B00S 0.01(16) . . . . ?
B00J C009 B00Q B00M 38.20(12) . . . . ?
B00J C009 B00Q B00O 139.73(12) . . . . ?
B00J C009 B00Q B00S 101.23(13) . . . . ?
B00J B00K B00L C006 -34.76(11) . . . . ?
B00J B00K B00L B00N 1.11(16) . . . . ?
B00J B00K B00L B00P 101.19(13) . . . . ?
B00J B00K B00L B00R 63.87(15) . . . . ?
B00J B00K B00M B00P -137.37(13) . . . . ?
B00J B00K B00M B00Q -37.37(12) . . . . ?
B00J B00K B00M B00S -100.72(13) . . . . ?
B00J B00K B00P B00L -100.22(13) . . . . ?
B00J B00K B00P B00M 37.96(12) . . . . ?
B00J B00K B00P B00R -62.87(16) . . . . ?
B00J B00K B00P B00S 0.74(17) . . . . ?
B00J B00M B00P B00K -38.17(12) . . . . ?
B00J B00M B00P B00L -1.01(17) . . . . ?
B00J B00M B00P B00R 62.22(16) . . . . ?
B00J B00M B00P B00S 100.33(14) . . . . ?
B00J B00M B00Q C009 -37.85(11) . . . . ?
B00J B00M B00Q B00O -99.60(13) . . . . ?
B00J B00M B00Q B00S -137.02(13) . . . . ?
B00J B00M B00S B00O 0.93(17) . . . . ?
B00J B00M B00S B00P -100.40(13) . . . . ?
B00J B00M B00S B00Q 38.35(12) . . . . ?
B00J B00M B00S B00R -62.39(16) . . . . ?
B00J B00Q B00S B00M -38.17(12) . . . . ?
B00J B00Q B00S B00O 99.90(13) . . . . ?
B00J B00Q B00S B00P -0.97(18) . . . . ?
B00J B00Q B00S B00R 62.53(16) . . . . ?
B00K C006 C009 C004 -150.42(13) . . . . ?
B00K C006 C009 B00J -39.86(11) . . . . ?
B00K C006 C009 B00N 104.61(13) . . . . ?
B00K C006 C009 B00O 66.18(14) . . . . ?
B00K C006 C009 B00Q -0.81(15) . . . . ?
B00K C006 B00J C009 137.23(12) . . . . ?
B00K C006 B00J B00M 37.68(11) . . . . ?
B00K C006 B00J B00Q 100.59(13) . . . . ?
B00K C006 B00L B00N -139.75(13) . . . . ?
B00K C006 B00L B00P -38.60(12) . . . . ?
B00K C006 B00L B00R -101.08(14) . . . . ?
B00K C006 B00N C009 -100.40(12) . . . . ?
B00K C006 B00N B00L 38.01(12) . . . . ?
B00K C006 B00N B00O -64.25(15) . . . . ?
B00K C006 B00N B00R -1.09(16) . . . . ?
B00K B00J B00M B00P 37.74(12) . . . . ?
B00K B00J B00M B00Q 138.53(13) . . . . ?
B00K B00J B00M B00S 100.30(14) . . . . ?
B00K B00J B00Q C009 99.67(12) . . . . ?
B00K B00J B00Q B00M -36.98(12) . . . . ?
B00K B00J B00Q B00O 64.37(14) . . . . ?
B00K B00J B00Q B00S 1.41(16) . . . . ?
B00K B00L B00N C006 -35.38(11) . . . . ?
B00K B00L B00N C009 1.92(16) . . . . ?
B00K B00L B00N B00O 63.34(15) . . . . ?
B00K B00L B00N B00R 100.49(14) . . . . ?
B00K B00L B00P B00M -37.18(12) . . . . ?
B00K B00L B00P B00R -138.07(13) . . . . ?
B00K B00L B00P B00S -100.78(14) . . . . ?
B00K B00L B00R B00N -100.42(13) . . . . ?
B00K B00L B00R B00O -63.31(16) . . . . ?
B00K B00L B00R B00P 37.29(12) . . . . ?
B00K B00L B00R B00S 0.18(16) . . . . ?
B00K B00M B00P B00L 37.16(12) . . . . ?
B00K B00M B00P B00R 100.39(14) . . . . ?
B00K B00M B00P B00S 138.50(14) . . . . ?
B00K B00M B00Q C009 -0.38(17) . . . . ?
B00K B00M B00Q B00J 37.47(12) . . . . ?
B00K B00M B00Q B00O -62.13(16) . . . . ?
B00K B00M B00Q B00S -99.54(14) . . . . ?
B00K B00M B00S B00O 64.62(15) . . . . ?
B00K B00M B00S B00P -36.71(12) . . . . ?
B00K B00M B00S B00Q 102.04(13) . . . . ?
B00K B00M B00S B00R 1.30(16) . . . . ?
B00K B00P B00R B00L -37.27(12) . . . . ?
B00K B00P B00R B00N 0.49(17) . . . . ?
B00K B00P B00R B00O 64.33(16) . . . . ?
B00K B00P B00R B00S 101.19(14) . . . . ?
B00K B00P B00S B00M 37.04(13) . . . . ?
B00K B00P B00S B00O -63.44(17) . . . . ?
B00K B00P B00S B00Q 0.14(18) . . . . ?
B00K B00P B00S B00R -100.37(14) . . . . ?
B00L C006 C009 C004 143.18(13) . . . . ?
B00L C006 C009 B00J -106.27(12) . . . . ?
B00L C006 C009 B00N 38.20(11) . . . . ?
B00L C006 C009 B00O -0.22(15) . . . . ?
B00L C006 C009 B00Q -67.21(14) . . . . ?
B00L C006 B00J C009 99.40(12) . . . . ?
B00L C006 B00J B00K -37.84(12) . . . . ?
B00L C006 B00J B00M -0.16(16) . . . . ?
B00L C006 B00J B00Q 62.75(15) . . . . ?
B00L C006 B00K B00J 140.46(13) . . . . ?
B00L C006 B00K B00M 102.72(13) . . . . ?
B00L C006 B00K B00P 39.13(12) . . . . ?
B00L C006 B00N C009 -138.41(12) . . . . ?
B00L C006 B00N B00O -102.27(13) . . . . ?
B00L C006 B00N B00R -39.10(12) . . . . ?
B00L B00K B00M B00J 99.51(13) . . . . ?
B00L B00K B00M B00P -37.85(12) . . . . ?
B00L B00K B00M B00Q 62.15(16) . . . . ?
B00L B00K B00M B00S -1.20(16) . . . . ?
B00L B00K B00P B00M 138.18(13) . . . . ?
B00L B00K B00P B00R 37.35(12) . . . . ?
B00L B00K B00P B00S 100.95(15) . . . . ?
B00L B00N B00O C009 -99.18(13) . . . . ?
B00L B00N B00O B00Q -63.91(15) . . . . ?
B00L B00N B00O B00R 37.26(12) . . . . ?
B00L B00N B00O B00S -0.51(17) . . . . ?
B00L B00N B00R B00O -138.88(14) . . . . ?
B00L B00N B00R B00P -37.88(12) . . . . ?
B00L B00N B00R B00S -101.09(14) . . . . ?
B00L B00P B00R B00N 37.75(12) . . . . ?
B00L B00P B00R B00O 101.60(13) . . . . ?
B00L B00P B00R B00S 138.46(13) . . . . ?
B00L B00P B00S B00M 100.24(13) . . . . ?
B00L B00P B00S B00O -0.23(17) . . . . ?
B00L B00P B00S B00Q 63.35(17) . . . . ?
B00L B00P B00S B00R -37.17(12) . . . . ?
B00L B00R B00S B00M -0.92(17) . . . . ?
B00L B00R B00S B00O -101.45(14) . . . . ?
B00L B00R B00S B00P 37.31(12) . . . . ?
B00L B00R B00S B00Q -64.05(16) . . . . ?
B00M B00J B00K C006 -137.14(13) . . . . ?
B00M B00J B00K B00L -102.22(13) . . . . ?
B00M B00J B00K B00P -38.40(12) . . . . ?
B00M B00J B00Q C009 136.65(13) . . . . ?
B00M B00J B00Q B00O 101.35(14) . . . . ?
B00M B00J B00Q B00S 38.39(13) . . . . ?
B00M B00K B00L C006 -97.99(13) . . . . ?
B00M B00K B00L B00N -62.12(15) . . . . ?
B00M B00K B00L B00P 37.96(12) . . . . ?
B00M B00K B00L B00R 0.64(16) . . . . ?
B00M B00K B00P B00L -138.18(13) . . . . ?
B00M B00K B00P B00R -100.83(14) . . . . ?
B00M B00K B00P B00S -37.22(13) . . . . ?
B00M B00P B00R B00L -100.35(13) . . . . ?
B00M B00P B00R B00N -62.60(16) . . . . ?
B00M B00P B00R B00O 1.25(17) . . . . ?
B00M B00P B00R B00S 38.10(12) . . . . ?
B00M B00P B00S B00O -100.48(14) . . . . ?
B00M B00P B00S B00Q -36.89(12) . . . . ?
B00M B00P B00S B00R -137.41(13) . . . . ?
B00M B00Q B00S B00O 138.07(13) . . . . ?
B00M B00Q B00S B00P 37.20(13) . . . . ?
B00M B00Q B00S B00R 100.69(14) . . . . ?
B00N C006 C009 C004 104.98(15) . . . . ?
B00N C006 C009 B00J -144.47(12) . . . . ?
B00N C006 C009 B00O -38.42(12) . . . . ?
B00N C006 C009 B00Q -105.41(13) . . . . ?
B00N C006 B00J C009 32.48(11) . . . . ?
B00N C006 B00J B00K -104.75(12) . . . . ?
B00N C006 B00J B00M -67.07(14) . . . . ?
B00N C006 B00J B00Q -4.16(15) . . . . ?
B00N C006 B00K B00J 102.72(13) . . . . ?
B00N C006 B00K B00L -37.74(12) . . . . ?
B00N C006 B00K B00M 64.98(15) . . . . ?
B00N C006 B00K B00P 1.39(16) . . . . ?
B00N C006 B00L B00K 139.75(13) . . . . ?
B00N C006 B00L B00P 101.15(13) . . . . ?
B00N C006 B00L B00R 38.67(12) . . . . ?
B00N C009 B00J C006 -32.19(11) . . . . ?
B00N C009 B00J B00K 5.07(15) . . . . ?
B00N C009 B00J B00M 67.69(14) . . . . ?
B00N C009 B00J B00Q 105.82(13) . . . . ?
B00N C009 B00O B00Q -139.79(13) . . . . ?
B00N C009 B00O B00R -38.20(12) . . . . ?
B00N C009 B00O B00S -101.12(14) . . . . ?
B00N C009 B00Q B00J -101.62(13) . . . . ?
B00N C009 B00Q B00M -63.42(15) . . . . ?
B00N C009 B00Q B00O 38.11(12) . . . . ?
B00N C009 B00Q B00S -0.39(16) . . . . ?
B00N B00L B00P B00K 100.70(13) . . . . ?
B00N B00L B00P B00M 63.52(15) . . . . ?
B00N B00L B00P B00R -37.37(12) . . . . ?
B00N B00L B00P B00S -0.08(16) . . . . ?
B00N B00L B00R B00O 37.11(13) . . . . ?
B00N B00L B00R B00P 137.72(13) . . . . ?
B00N B00L B00R B00S 100.60(14) . . . . ?
B00N B00O B00Q C009 -35.91(11) . . . . ?
B00N B00O B00Q B00J -0.46(16) . . . . ?
B00N B00O B00Q B00M 62.59(15) . . . . ?
B00N B00O B00Q B00S 100.23(14) . . . . ?
B00N B00O B00R B00L -36.94(12) . . . . ?
B00N B00O B00R B00P -100.79(14) . . . . ?
B00N B00O B00R B00S -137.61(14) . . . . ?
B00N B00O B00S B00M -63.46(16) . . . . ?
B00N B00O B00S B00P 0.45(17) . . . . ?
B00N B00O B00S B00Q -100.76(13) . . . . ?
B00N B00O B00S B00R 37.39(12) . . . . ?
B00N B00R B00S B00M 62.51(16) . . . . ?
B00N B00R B00S B00O -38.02(12) . . . . ?
B00N B00R B00S B00P 100.74(14) . . . . ?
B00N B00R B00S B00Q -0.62(18) . . . . ?
B00O C009 B00J C006 -99.32(12) . . . . ?
B00O C009 B00J B00K -62.05(15) . . . . ?
B00O C009 B00J B00M 0.57(16) . . . . ?
B00O C009 B00J B00Q 38.70(12) . . . . ?
B00O C009 B00N C006 138.33(12) . . . . ?
B00O C009 B00N B00L 101.88(14) . . . . ?
B00O C009 B00N B00R 38.45(12) . . . . ?
B00O C009 B00Q B00J -139.73(12) . . . . ?
B00O C009 B00Q B00M -101.53(14) . . . . ?
B00O C009 B00Q B00S -38.49(12) . . . . ?
B00O B00N B00R B00L 138.88(14) . . . . ?
B00O B00N B00R B00P 101.01(14) . . . . ?
B00O B00N B00R B00S 37.80(13) . . . . ?
B00O B00Q B00S B00M -138.07(13) . . . . ?
B00O B00Q B00S B00P -100.86(15) . . . . ?
B00O B00Q B00S B00R -37.37(13) . . . . ?
B00O B00R B00S B00M 100.53(14) . . . . ?
B00O B00R B00S B00P 138.76(13) . . . . ?
B00O B00R B00S B00Q 37.40(12) . . . . ?
B00P B00K B00L C006 -135.94(13) . . . . ?
B00P B00K B00L B00N -100.08(13) . . . . ?
B00P B00K B00L B00R -37.32(12) . . . . ?
B00P B00K B00M B00J 137.37(13) . . . . ?
B00P B00K B00M B00Q 100.00(14) . . . . ?
B00P B00K B00M B00S 36.65(12) . . . . ?
B00P B00L B00N C006 -98.36(13) . . . . ?
B00P B00L B00N C009 -61.06(15) . . . . ?
B00P B00L B00N B00O 0.36(16) . . . . ?
B00P B00L B00N B00R 37.52(12) . . . . ?
B00P B00L B00R B00N -137.72(13) . . . . ?
B00P B00L B00R B00O -100.60(15) . . . . ?
B00P B00L B00R B00S -37.12(12) . . . . ?
B00P B00M B00Q C009 62.61(15) . . . . ?
B00P B00M B00Q B00J 100.46(13) . . . . ?
B00P B00M B00Q B00O 0.86(16) . . . . ?
B00P B00M B00Q B00S -36.55(12) . . . . ?
B00P B00M B00S B00O 101.33(14) . . . . ?
B00P B00M B00S B00Q 138.75(13) . . . . ?
B00P B00M B00S B00R 38.02(12) . . . . ?
B00P B00R B00S B00M -38.23(12) . . . . ?
B00P B00R B00S B00O -138.76(13) . . . . ?
B00P B00R B00S B00Q -101.36(14) . . . . ?
B00Q C009 B00J C006 -138.01(12) . . . . ?
B00Q C009 B00J B00K -100.75(13) . . . . ?
B00Q C009 B00J B00M -38.13(11) . . . . ?
B00Q C009 B00N C006 99.88(12) . . . . ?
B00Q C009 B00N B00L 63.44(15) . . . . ?
B00Q C009 B00N B00O -38.45(12) . . . . ?
B00Q C009 B00N B00R 0.01(16) . . . . ?
B00Q C009 B00O B00N 139.79(13) . . . . ?
B00Q C009 B00O B00R 101.59(14) . . . . ?
B00Q C009 B00O B00S 38.67(12) . . . . ?
B00Q B00J B00K C006 -100.08(13) . . . . ?
B00Q B00J B00K B00L -65.16(15) . . . . ?
B00Q B00J B00K B00M 37.06(12) . . . . ?
B00Q B00J B00K B00P -1.33(16) . . . . ?
B00Q B00J B00M B00K -138.53(13) . . . . ?
B00Q B00J B00M B00P -100.79(14) . . . . ?
B00Q B00J B00M B00S -38.22(12) . . . . ?
B00Q B00M B00P B00K -101.70(13) . . . . ?
B00Q B00M B00P B00L -64.54(15) . . . . ?
B00Q B00M B00P B00R -1.30(16) . . . . ?
B00Q B00M B00P B00S 36.81(12) . . . . ?
B00Q B00M B00S B00O -37.42(12) . . . . ?
B00Q B00M B00S B00P -138.75(13) . . . . ?
B00Q B00M B00S B00R -100.74(14) . . . . ?
B00Q B00O B00R B00L 63.14(16) . . . . ?
B00Q B00O B00R B00N 100.07(13) . . . . ?
B00Q B00O B00R B00P -0.72(17) . . . . ?
B00Q B00O B00R B00S -37.54(12) . . . . ?
B00Q B00O B00S B00M 37.30(12) . . . . ?
B00Q B00O B00S B00P 101.21(14) . . . . ?
B00Q B00O B00S B00R 138.16(13) . . . . ?
B00R B00L B00N C006 -135.88(13) . . . . ?
B00R B00L B00N C009 -98.57(13) . . . . ?
B00R B00L B00N B00O -37.16(12) . . . . ?
B00R B00L B00P B00K 138.07(13) . . . . ?
B00R B00L B00P B00M 100.89(14) . . . . ?
B00R B00L B00P B00S 37.29(12) . . . . ?
B00R B00N B00O C009 -136.44(13) . . . . ?
B00R B00N B00O B00Q -101.17(14) . . . . ?
B00R B00N B00O B00S -37.77(13) . . . . ?
B00R B00O B00Q C009 -98.60(13) . . . . ?
B00R B00O B00Q B00J -63.15(15) . . . . ?
B00R B00O B00Q B00M -0.10(16) . . . . ?
B00R B00O B00Q B00S 37.54(12) . . . . ?
B00R B00O B00S B00M -100.85(14) . . . . ?
B00R B00O B00S B00P -36.94(13) . . . . ?
B00R B00O B00S B00Q -138.16(13) . . . . ?
B00R B00P B00S B00M 137.41(13) . . . . ?
B00R B00P B00S B00O 36.93(12) . . . . ?
B00R B00P B00S B00Q 100.51(14) . . . . ?
B00S B00M B00P B00K -138.50(14) . . . . ?
B00S B00M B00P B00L -101.34(14) . . . . ?
B00S B00M B00P B00R -38.11(12) . . . . ?
B00S B00M B00Q C009 99.16(13) . . . . ?
B00S B00M B00Q B00J 137.02(13) . . . . ?
B00S B00M B00Q B00O 37.41(12) . . . . ?
B00S B00O B00Q C009 -136.14(13) . . . . ?
B00S B00O B00Q B00J -100.69(13) . . . . ?
B00S B00O B00Q B00M -37.63(12) . . . . ?
B00S B00O B00R B00L 100.68(15) . . . . ?
B00S B00O B00R B00N 137.61(14) . . . . ?
B00S B00O B00R B00P 36.83(12) . . . . ?
B00S B00P B00R B00L -138.46(13) . . . . ?
B00S B00P B00R B00N -100.71(14) . . . . ?
B00S B00P B00R B00O -36.86(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_p-OCB
_database_code_depnum_ccdc_archive 'CCDC 2132545'
loop_
_audit_author_name
_audit_author_address
'Shinuo Xu'
;Fuzhou University
China
;
_audit_update_record             
;
2022-12-03 deposited with the CCDC.	2023-03-13 downloaded from the CCDC.
;
_audit_creation_date             2022-01-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C16 H18 B10 N2'
_chemical_formula_sum            'C16 H18 B10 N2'
_chemical_formula_weight         346.42
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   14.0009(3)
_cell_length_b                   12.7944(2)
_cell_length_c                   10.7411(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.2876(17)
_cell_angle_gamma                90
_cell_volume                     1908.53(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8188
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.3850
_cell_measurement_theta_min      3.2000
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.463
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             712
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            13039
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.516
_diffrn_reflns_theta_min         3.182
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3425
_reflns_number_total             3846
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.273
_refine_diff_density_min         -0.211
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       0.0016(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3846
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0408
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0613P)²+0.6120P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1094
_refine_ls_wR_factor_ref         0.1125
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C18(H18), C17(H17), C26(H26), C15(H15), C22(H22), C25(H25), C23(H23)
1.b Boron cage BH refined with riding coordinates:
 B9(H9), B11(H11), B10(H10), B3(H3), B6(H6), B7(H7), B4(H4), B2(H2), B5(H5),
 B8(H8)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
N20 N 0.53128(9) 0.02817(9) 0.85233(11) 0.0321(3) Uani 1 1 d . . . . .
C21 C 0.16524(8) 0.48265(9) 0.76572(11) 0.0173(2) Uani 1 1 d . . . . .
N28 N 0.04301(10) 0.33915(9) 0.30243(11) 0.0356(3) Uani 1 1 d . . . . .
C14 C 0.38646(8) 0.36838(9) 0.85482(11) 0.0201(3) Uani 1 1 d . . . . .
H14 H 0.3919 0.4303 0.8074 0.024 Uiso 1 1 calc R U . . .
C16 C 0.42767(8) 0.18829(9) 0.89638(11) 0.0201(3) Uani 1 1 d . . . . .
C13 C 0.32880(8) 0.36776(9) 0.95143(11) 0.0176(2) Uani 1 1 d . . . . .
C12 C 0.19525(8) 0.52665(8) 0.89483(11) 0.0170(2) Uani 1 1 d . . . . .
C18 C 0.31731(8) 0.27473(9) 1.01613(12) 0.0209(3) Uani 1 1 d . . . . .
H18 H 0.2752 0.2728 1.0789 0.025 Uiso 1 1 calc R U . . .
C17 C 0.36681(9) 0.18527(9) 0.98953(12) 0.0219(3) Uani 1 1 d . . . . .
H17 H 0.3593 0.1224 1.0344 0.026 Uiso 1 1 calc R U . . .
C26 C 0.19890(9) 0.52865(9) 0.66155(12) 0.0213(3) Uani 1 1 d . . . . .
H26 H 0.2435 0.5848 0.6732 0.026 Uiso 1 1 calc R U . . .
C15 C 0.43594(8) 0.27924(10) 0.82742(11) 0.0218(3) Uani 1 1 d . . . . .
H15 H 0.4754 0.2802 0.7617 0.026 Uiso 1 1 calc R U . . .
C1 C 0.28384(8) 0.46692(9) 0.99280(11) 0.0178(2) Uani 1 1 d . . . . .
C22 C 0.10027(9) 0.40004(9) 0.74747(12) 0.0219(3) Uani 1 1 d . . . . .
H22 H 0.0769 0.3685 0.8178 0.026 Uiso 1 1 calc R U . . .
C24 C 0.10295(9) 0.40994(9) 0.52483(11) 0.0221(3) Uani 1 1 d . . . . .
C25 C 0.16771(9) 0.49304(10) 0.54138(12) 0.0233(3) Uani 1 1 d . . . . .
H25 H 0.1903 0.5250 0.4708 0.028 Uiso 1 1 calc R U . . .
C23 C 0.06936(9) 0.36336(10) 0.62772(12) 0.0244(3) Uani 1 1 d . . . . .
H23 H 0.0254 0.3066 0.6161 0.029 Uiso 1 1 calc R U . . .
C19 C 0.48433(9) 0.09804(10) 0.87182(12) 0.0241(3) Uani 1 1 d . . . . .
C27 C 0.06987(10) 0.37132(10) 0.40049(12) 0.0266(3) Uani 1 1 d . . . . .
B9 B 0.16646(9) 0.45909(10) 1.02514(12) 0.0176(3) Uani 1 1 d . . . . .
H9 H 0.1238 0.3848 1.0194 0.021 Uiso 1 1 calc R U . . .
B11 B 0.11288(10) 0.58165(10) 0.98018(13) 0.0193(3) Uani 1 1 d . . . . .
H11 H 0.0342 0.5887 0.9459 0.023 Uiso 1 1 calc R U . . .
B10 B 0.20069(10) 0.65908(10) 0.91639(13) 0.0202(3) Uani 1 1 d . . . . .
H10 H 0.1798 0.7173 0.8399 0.024 Uiso 1 1 calc R U . . .
B3 B 0.26351(10) 0.48162(11) 1.14563(13) 0.0204(3) Uani 1 1 d . . . . .
H3 H 0.2844 0.4225 1.2211 0.025 Uiso 1 1 calc R U . . .
B6 B 0.17749(10) 0.67982(11) 1.07328(13) 0.0233(3) Uani 1 1 d . . . . .
H6 H 0.1413 0.7526 1.1016 0.028 Uiso 1 1 calc R U . . .
B7 B 0.15601(10) 0.55591(11) 1.14040(13) 0.0217(3) Uani 1 1 d . . . . .
H7 H 0.1056 0.5466 1.2127 0.026 Uiso 1 1 calc R U . . .
B4 B 0.35138(10) 0.55796(11) 1.08171(13) 0.0222(3) Uani 1 1 d . . . . .
H4 H 0.4301 0.5490 1.1145 0.027 Uiso 1 1 calc R U . . .
B2 B 0.30810(10) 0.58417(10) 0.92216(13) 0.0201(3) Uani 1 1 d . . . . .
H2 H 0.3580 0.5918 0.8491 0.024 Uiso 1 1 calc R U . . .
B5 B 0.29852(10) 0.68128(11) 1.03655(14) 0.0239(3) Uani 1 1 d . . . . .
H5 H 0.3423 0.7548 1.0402 0.029 Uiso 1 1 calc R U . . .
B8 B 0.27100(11) 0.61779(11) 1.17558(14) 0.0244(3) Uani 1 1 d . . . . .
H8 H 0.2966 0.6496 1.2711 0.029 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
N20 C19 1.1446(17) . ?
C21 C12 1.5063(16) . ?
C21 C26 1.3980(17) . ?
C21 C22 1.3920(16) . ?
N28 C27 1.1489(18) . ?
C14 H14 0.9500 . ?
C14 C13 1.3932(16) . ?
C14 C15 1.3853(17) . ?
C16 C17 1.3946(17) . ?
C16 C15 1.3921(18) . ?
C16 C19 1.4440(17) . ?
C13 C18 1.3979(17) . ?
C13 C1 1.5081(16) . ?
C12 C1 1.7026(15) . ?
C12 B9 1.7355(17) . ?
C12 B11 1.7128(17) . ?
C12 B10 1.7104(17) . ?
C12 B2 1.7339(17) . ?
C18 H18 0.9500 . ?
C18 C17 1.3865(17) . ?
C17 H17 0.9500 . ?
C26 H26 0.9500 . ?
C26 C25 1.3862(18) . ?
C15 H15 0.9500 . ?
C1 B9 1.7253(17) . ?
C1 B3 1.7117(18) . ?
C1 B4 1.7129(18) . ?
C1 B2 1.7340(17) . ?
C22 H22 0.9500 . ?
C22 C23 1.3859(18) . ?
C24 C25 1.3939(18) . ?
C24 C23 1.3891(18) . ?
C24 C27 1.4441(17) . ?
C25 H25 0.9500 . ?
C23 H23 0.9500 . ?
B9 H9 1.1200 . ?
B9 B11 1.7785(18) . ?
B9 B3 1.7772(18) . ?
B9 B7 1.7705(19) . ?
B11 H11 1.1200 . ?
B11 B10 1.7822(19) . ?
B11 B6 1.7794(19) . ?
B11 B7 1.7807(19) . ?
B10 H10 1.1200 . ?
B10 B6 1.776(2) . ?
B10 B2 1.7777(19) . ?
B10 B5 1.782(2) . ?
B3 H3 1.1200 . ?
B3 B7 1.7750(19) . ?
B3 B4 1.776(2) . ?
B3 B8 1.7722(19) . ?
B6 H6 1.1200 . ?
B6 B7 1.783(2) . ?
B6 B5 1.788(2) . ?
B6 B8 1.785(2) . ?
B7 H7 1.1200 . ?
B7 B8 1.791(2) . ?
B4 H4 1.1200 . ?
B4 B2 1.776(2) . ?
B4 B5 1.784(2) . ?
B4 B8 1.777(2) . ?
B2 H2 1.1200 . ?
B2 B5 1.764(2) . ?
B5 H5 1.1200 . ?
B5 B8 1.784(2) . ?
B8 H8 1.1200 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C26 C21 C12 119.77(10) . . ?
C22 C21 C12 120.96(10) . . ?
C22 C21 C26 119.19(11) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C15 C14 C13 120.41(11) . . ?
C17 C16 C19 120.58(11) . . ?
C15 C16 C17 120.30(11) . . ?
C15 C16 C19 119.11(11) . . ?
C14 C13 C18 119.29(11) . . ?
C14 C13 C1 121.17(10) . . ?
C18 C13 C1 119.42(10) . . ?
C21 C12 C1 119.83(9) . . ?
C21 C12 B9 119.35(9) . . ?
C21 C12 B11 121.21(9) . . ?
C21 C12 B10 119.82(9) . . ?
C21 C12 B2 117.15(9) . . ?
C1 C12 B9 60.23(7) . . ?
C1 C12 B11 109.93(9) . . ?
C1 C12 B10 110.15(9) . . ?
C1 C12 B2 60.60(7) . . ?
B11 C12 B9 62.09(7) . . ?
B11 C12 B2 113.33(9) . . ?
B10 C12 B9 113.28(9) . . ?
B10 C12 B11 62.75(8) . . ?
B10 C12 B2 62.14(7) . . ?
B2 C12 B9 112.01(9) . . ?
C13 C18 H18 119.7 . . ?
C17 C18 C13 120.56(11) . . ?
C17 C18 H18 119.7 . . ?
C16 C17 H17 120.3 . . ?
C18 C17 C16 119.46(11) . . ?
C18 C17 H17 120.3 . . ?
C21 C26 H26 119.7 . . ?
C25 C26 C21 120.56(11) . . ?
C25 C26 H26 119.7 . . ?
C14 C15 C16 119.84(11) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C13 C1 C12 119.61(9) . . ?
C13 C1 B9 117.02(9) . . ?
C13 C1 B3 120.10(10) . . ?
C13 C1 B4 120.98(9) . . ?
C13 C1 B2 119.12(10) . . ?
C12 C1 B9 60.83(7) . . ?
C12 C1 B3 110.28(9) . . ?
C12 C1 B4 110.29(9) . . ?
C12 C1 B2 60.59(7) . . ?
B9 C1 B2 112.51(9) . . ?
B3 C1 B9 62.27(7) . . ?
B3 C1 B4 62.47(8) . . ?
B3 C1 B2 112.97(9) . . ?
B4 C1 B9 113.57(9) . . ?
B4 C1 B2 62.01(8) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.62(11) . . ?
C23 C22 H22 119.7 . . ?
C25 C24 C27 120.40(12) . . ?
C23 C24 C25 120.41(11) . . ?
C23 C24 C27 119.19(12) . . ?
C26 C25 C24 119.51(11) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C22 C23 C24 119.72(12) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
N20 C19 C16 178.21(14) . . ?
N28 C27 C24 178.88(15) . . ?
C12 B9 H9 123.7 . . ?
C12 B9 B11 58.33(7) . . ?
C12 B9 B3 105.79(9) . . ?
C12 B9 B7 105.29(9) . . ?
C1 B9 C12 58.94(7) . . ?
C1 B9 H9 123.6 . . ?
C1 B9 B11 105.89(9) . . ?
C1 B9 B3 58.49(7) . . ?
C1 B9 B7 105.39(9) . . ?
B11 B9 H9 122.0 . . ?
B3 B9 H9 122.0 . . ?
B3 B9 B11 108.17(10) . . ?
B7 B9 H9 122.8 . . ?
B7 B9 B11 60.23(8) . . ?
B7 B9 B3 60.04(8) . . ?
C12 B11 B9 59.58(7) . . ?
C12 B11 H11 123.9 . . ?
C12 B11 B10 58.56(7) . . ?
C12 B11 B6 105.19(9) . . ?
C12 B11 B7 105.81(9) . . ?
B9 B11 H11 121.6 . . ?
B9 B11 B10 107.86(9) . . ?
B9 B11 B6 107.64(10) . . ?
B9 B11 B7 59.66(7) . . ?
B10 B11 H11 121.8 . . ?
B6 B11 H11 122.5 . . ?
B6 B11 B10 59.83(8) . . ?
B6 B11 B7 60.10(8) . . ?
B7 B11 H11 122.1 . . ?
B7 B11 B10 107.97(10) . . ?
C12 B10 B11 58.69(7) . . ?
C12 B10 H10 123.8 . . ?
C12 B10 B6 105.43(9) . . ?
C12 B10 B2 59.58(7) . . ?
C12 B10 B5 105.84(9) . . ?
B11 B10 H10 121.5 . . ?
B6 B10 B11 60.01(8) . . ?
B6 B10 H10 122.3 . . ?
B6 B10 B2 107.65(10) . . ?
B6 B10 B5 60.34(8) . . ?
B2 B10 B11 107.98(9) . . ?
B2 B10 H10 121.7 . . ?
B2 B10 B5 59.44(8) . . ?
B5 B10 B11 108.33(10) . . ?
B5 B10 H10 122.0 . . ?
C1 B3 B9 59.24(7) . . ?
C1 B3 H3 124.0 . . ?
C1 B3 B7 105.78(9) . . ?
C1 B3 B4 58.80(7) . . ?
C1 B3 B8 105.60(10) . . ?
B9 B3 H3 121.5 . . ?
B7 B3 B9 59.79(8) . . ?
B7 B3 H3 121.8 . . ?
B7 B3 B4 108.64(10) . . ?
B4 B3 B9 108.11(9) . . ?
B4 B3 H3 121.4 . . ?
B8 B3 B9 108.29(9) . . ?
B8 B3 H3 121.9 . . ?
B8 B3 B7 60.64(8) . . ?
B8 B3 B4 60.10(8) . . ?
B11 B6 H6 121.6 . . ?
B11 B6 B7 59.98(8) . . ?
B11 B6 B5 108.17(10) . . ?
B11 B6 B8 108.24(10) . . ?
B10 B6 B11 60.16(8) . . ?
B10 B6 H6 121.7 . . ?
B10 B6 B7 108.14(9) . . ?
B10 B6 B5 59.98(8) . . ?
B10 B6 B8 108.03(10) . . ?
B7 B6 H6 121.6 . . ?
B7 B6 B5 108.16(10) . . ?
B7 B6 B8 60.26(8) . . ?
B5 B6 H6 121.7 . . ?
B8 B6 H6 121.6 . . ?
B8 B6 B5 59.92(8) . . ?
B9 B7 B11 60.10(7) . . ?
B9 B7 B3 60.17(7) . . ?
B9 B7 B6 107.83(10) . . ?
B9 B7 H7 121.7 . . ?
B9 B7 B8 107.76(9) . . ?
B11 B7 B6 59.91(8) . . ?
B11 B7 H7 121.6 . . ?
B11 B7 B8 107.92(10) . . ?
B3 B7 B11 108.17(9) . . ?
B3 B7 B6 107.64(10) . . ?
B3 B7 H7 121.8 . . ?
B3 B7 B8 59.60(8) . . ?
B6 B7 H7 121.9 . . ?
B6 B7 B8 59.93(8) . . ?
B8 B7 H7 122.0 . . ?
C1 B4 B3 58.73(7) . . ?
C1 B4 H4 123.9 . . ?
C1 B4 B2 59.58(7) . . ?
C1 B4 B5 105.62(9) . . ?
C1 B4 B8 105.35(10) . . ?
B3 B4 H4 121.7 . . ?
B3 B4 B2 107.98(9) . . ?
B3 B4 B5 107.92(10) . . ?
B3 B4 B8 59.85(8) . . ?
B2 B4 H4 121.6 . . ?
B2 B4 B5 59.43(8) . . ?
B2 B4 B8 107.64(10) . . ?
B5 B4 H4 122.3 . . ?
B8 B4 H4 122.4 . . ?
B8 B4 B5 60.16(8) . . ?
C12 B2 C1 58.81(7) . . ?
C12 B2 B10 58.28(7) . . ?
C12 B2 B4 105.98(9) . . ?
C12 B2 H2 123.7 . . ?
C12 B2 B5 105.58(9) . . ?
C1 B2 B10 105.66(9) . . ?
C1 B2 B4 58.41(7) . . ?
C1 B2 H2 123.8 . . ?
C1 B2 B5 105.55(10) . . ?
B10 B2 H2 122.0 . . ?
B4 B2 B10 108.61(10) . . ?
B4 B2 H2 121.7 . . ?
B5 B2 B10 60.39(8) . . ?
B5 B2 B4 60.51(8) . . ?
B5 B2 H2 122.4 . . ?
B10 B5 B6 59.68(8) . . ?
B10 B5 B4 108.08(9) . . ?
B10 B5 H5 121.7 . . ?
B10 B5 B8 107.81(10) . . ?
B6 B5 H5 122.0 . . ?
B4 B5 B6 107.63(10) . . ?
B4 B5 H5 121.8 . . ?
B4 B5 B8 59.73(8) . . ?
B2 B5 B10 60.17(8) . . ?
B2 B5 B6 107.71(10) . . ?
B2 B5 B4 60.06(8) . . ?
B2 B5 H5 121.7 . . ?
B2 B5 B8 107.80(10) . . ?
B8 B5 B6 59.95(8) . . ?
B8 B5 H5 121.9 . . ?
B3 B8 B6 107.67(10) . . ?
B3 B8 B7 59.75(8) . . ?
B3 B8 B4 60.05(8) . . ?
B3 B8 B5 108.04(10) . . ?
B3 B8 H8 121.9 . . ?
B6 B8 B7 59.81(8) . . ?
B6 B8 H8 121.8 . . ?
B7 B8 H8 121.9 . . ?
B4 B8 B6 108.07(10) . . ?
B4 B8 B7 107.88(10) . . ?
B4 B8 B5 60.11(8) . . ?
B4 B8 H8 121.6 . . ?
B5 B8 B6 60.12(8) . . ?
B5 B8 B7 107.97(10) . . ?
B5 B8 H8 121.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C21 C12 C1 C13 -2.50(15) . . . . ?
C21 C12 C1 B9 -108.84(11) . . . . ?
C21 C12 C1 B3 -148.09(10) . . . . ?
C21 C12 C1 B4 144.79(10) . . . . ?
C21 C12 C1 B2 106.29(11) . . . . ?
C21 C12 B9 C1 109.63(11) . . . . ?
C21 C12 B9 B11 -112.02(11) . . . . ?
C21 C12 B9 B3 146.07(10) . . . . ?
C21 C12 B9 B7 -151.36(10) . . . . ?
C21 C12 B11 B9 109.12(11) . . . . ?
C21 C12 B11 B10 -110.00(11) . . . . ?
C21 C12 B11 B6 -149.07(10) . . . . ?
C21 C12 B11 B7 148.31(10) . . . . ?
C21 C12 B10 B11 112.13(11) . . . . ?
C21 C12 B10 B6 151.34(10) . . . . ?
C21 C12 B10 B2 -106.97(11) . . . . ?
C21 C12 B10 B5 -145.75(10) . . . . ?
C21 C12 B2 C1 -110.66(10) . . . . ?
C21 C12 B2 B10 111.17(11) . . . . ?
C21 C12 B2 B4 -146.52(10) . . . . ?
C21 C12 B2 B5 150.34(10) . . . . ?
C21 C26 C25 C24 -0.64(18) . . . . ?
C21 C22 C23 C24 -0.47(19) . . . . ?
C14 C13 C18 C17 3.56(18) . . . . ?
C14 C13 C1 C12 68.46(14) . . . . ?
C14 C13 C1 B9 138.61(11) . . . . ?
C14 C13 C1 B3 -149.33(11) . . . . ?
C14 C13 C1 B4 -75.30(15) . . . . ?
C14 C13 C1 B2 -2.28(16) . . . . ?
C13 C14 C15 C16 0.32(18) . . . . ?
C13 C18 C17 C16 -0.71(18) . . . . ?
C13 C1 B9 C12 -110.52(11) . . . . ?
C13 C1 B9 B11 -146.54(10) . . . . ?
C13 C1 B9 B3 111.58(11) . . . . ?
C13 C1 B9 B7 150.65(10) . . . . ?
C13 C1 B3 B9 -106.78(11) . . . . ?
C13 C1 B3 B7 -145.82(10) . . . . ?
C13 C1 B3 B4 111.65(11) . . . . ?
C13 C1 B3 B8 150.93(10) . . . . ?
C13 C1 B4 B3 -110.28(12) . . . . ?
C13 C1 B4 B2 108.89(12) . . . . ?
C13 C1 B4 B5 147.95(11) . . . . ?
C13 C1 B4 B8 -149.38(11) . . . . ?
C13 C1 B2 C12 109.59(11) . . . . ?
C13 C1 B2 B10 145.69(10) . . . . ?
C13 C1 B2 B4 -111.80(11) . . . . ?
C13 C1 B2 B5 -151.35(10) . . . . ?
C12 C21 C26 C25 -176.27(11) . . . . ?
C12 C21 C22 C23 176.79(11) . . . . ?
C12 C1 B9 B11 -36.02(8) . . . . ?
C12 C1 B9 B3 -137.89(9) . . . . ?
C12 C1 B9 B7 -98.82(9) . . . . ?
C12 C1 B3 B9 38.62(8) . . . . ?
C12 C1 B3 B7 -0.42(12) . . . . ?
C12 C1 B3 B4 -102.96(10) . . . . ?
C12 C1 B3 B8 -63.68(11) . . . . ?
C12 C1 B4 B3 102.95(9) . . . . ?
C12 C1 B4 B2 -37.89(9) . . . . ?
C12 C1 B4 B5 1.17(12) . . . . ?
C12 C1 B4 B8 63.84(11) . . . . ?
C12 C1 B2 B10 36.10(8) . . . . ?
C12 C1 B2 B4 138.61(9) . . . . ?
C12 C1 B2 B5 99.06(10) . . . . ?
C12 B9 B11 B10 -34.44(8) . . . . ?
C12 B9 B11 B6 -97.59(10) . . . . ?
C12 B9 B11 B7 -135.21(10) . . . . ?
C12 B9 B3 C1 -36.65(8) . . . . ?
C12 B9 B3 B7 98.81(10) . . . . ?
C12 B9 B3 B4 -2.64(12) . . . . ?
C12 B9 B3 B8 60.99(11) . . . . ?
C12 B9 B7 B11 38.43(8) . . . . ?
C12 B9 B7 B3 -99.68(9) . . . . ?
C12 B9 B7 B6 0.84(12) . . . . ?
C12 B9 B7 B8 -62.44(11) . . . . ?
C12 B11 B10 B6 -135.28(10) . . . . ?
C12 B11 B10 B2 -34.87(9) . . . . ?
C12 B11 B10 B5 -97.76(10) . . . . ?
C12 B11 B6 B10 38.47(8) . . . . ?
C12 B11 B6 B7 -99.77(10) . . . . ?
C12 B11 B6 B5 1.14(12) . . . . ?
C12 B11 B6 B8 -62.29(12) . . . . ?
C12 B11 B7 B9 -39.15(8) . . . . ?
C12 B11 B7 B3 -1.59(12) . . . . ?
C12 B11 B7 B6 98.70(10) . . . . ?
C12 B11 B7 B8 61.44(11) . . . . ?
C12 B10 B6 B11 -38.58(8) . . . . ?
C12 B10 B6 B7 -1.22(12) . . . . ?
C12 B10 B6 B5 99.71(10) . . . . ?
C12 B10 B6 B8 62.53(12) . . . . ?
C12 B10 B2 C1 -36.33(8) . . . . ?
C12 B10 B2 B4 -97.67(10) . . . . ?
C12 B10 B2 B5 -135.59(10) . . . . ?
C12 B10 B5 B6 -99.02(10) . . . . ?
C12 B10 B5 B4 1.25(13) . . . . ?
C12 B10 B5 B2 38.84(9) . . . . ?
C12 B10 B5 B8 -61.87(12) . . . . ?
C12 B2 B5 B10 -38.17(9) . . . . ?
C12 B2 B5 B6 -0.72(12) . . . . ?
C12 B2 B5 B4 99.83(10) . . . . ?
C12 B2 B5 B8 62.57(11) . . . . ?
C18 C13 C1 C12 -115.50(12) . . . . ?
C18 C13 C1 B9 -45.34(15) . . . . ?
C18 C13 C1 B3 26.72(16) . . . . ?
C18 C13 C1 B4 100.74(13) . . . . ?
C18 C13 C1 B2 173.76(10) . . . . ?
C17 C16 C15 C14 2.57(18) . . . . ?
C26 C21 C12 C1 -100.99(12) . . . . ?
C26 C21 C12 B9 -171.46(10) . . . . ?
C26 C21 C12 B11 115.23(12) . . . . ?
C26 C21 C12 B10 40.88(15) . . . . ?
C26 C21 C12 B2 -30.98(15) . . . . ?
C26 C21 C22 C23 0.19(18) . . . . ?
C15 C14 C13 C18 -3.36(17) . . . . ?
C15 C14 C13 C1 172.69(11) . . . . ?
C15 C16 C17 C18 -2.37(18) . . . . ?
C1 C13 C18 C17 -172.56(11) . . . . ?
C1 C12 B9 B11 138.35(9) . . . . ?
C1 C12 B9 B3 36.44(8) . . . . ?
C1 C12 B9 B7 99.01(9) . . . . ?
C1 C12 B11 B9 -37.85(8) . . . . ?
C1 C12 B11 B10 103.03(9) . . . . ?
C1 C12 B11 B6 63.96(11) . . . . ?
C1 C12 B11 B7 1.34(12) . . . . ?
C1 C12 B10 B11 -102.67(10) . . . . ?
C1 C12 B10 B6 -63.45(11) . . . . ?
C1 C12 B10 B2 38.24(9) . . . . ?
C1 C12 B10 B5 -0.54(12) . . . . ?
C1 C12 B2 B10 -138.17(9) . . . . ?
C1 C12 B2 B4 -35.86(8) . . . . ?
C1 C12 B2 B5 -99.00(10) . . . . ?
C1 B9 B11 C12 36.29(8) . . . . ?
C1 B9 B11 B10 1.85(12) . . . . ?
C1 B9 B11 B6 -61.30(11) . . . . ?
C1 B9 B11 B7 -98.92(10) . . . . ?
C1 B9 B3 B7 135.46(10) . . . . ?
C1 B9 B3 B4 34.01(9) . . . . ?
C1 B9 B3 B8 97.64(10) . . . . ?
C1 B9 B7 B11 99.77(9) . . . . ?
C1 B9 B7 B3 -38.33(8) . . . . ?
C1 B9 B7 B6 62.19(11) . . . . ?
C1 B9 B7 B8 -1.09(12) . . . . ?
C1 B3 B7 B9 38.78(9) . . . . ?
C1 B3 B7 B11 1.24(12) . . . . ?
C1 B3 B7 B6 -62.06(12) . . . . ?
C1 B3 B7 B8 -99.30(10) . . . . ?
C1 B3 B4 B2 34.93(9) . . . . ?
C1 B3 B4 B5 97.74(10) . . . . ?
C1 B3 B4 B8 135.30(10) . . . . ?
C1 B3 B8 B6 62.42(12) . . . . ?
C1 B3 B8 B7 99.61(10) . . . . ?
C1 B3 B8 B4 -38.66(9) . . . . ?
C1 B3 B8 B5 -1.09(12) . . . . ?
C1 B4 B2 C12 36.04(8) . . . . ?
C1 B4 B2 B10 97.31(10) . . . . ?
C1 B4 B2 B5 135.19(10) . . . . ?
C1 B4 B5 B10 -1.48(13) . . . . ?
C1 B4 B5 B6 61.55(12) . . . . ?
C1 B4 B5 B2 -39.13(9) . . . . ?
C1 B4 B5 B8 99.00(10) . . . . ?
C1 B4 B8 B3 38.57(9) . . . . ?
C1 B4 B8 B6 -61.82(12) . . . . ?
C1 B4 B8 B7 1.40(12) . . . . ?
C1 B4 B8 B5 -99.46(10) . . . . ?
C1 B2 B5 B10 -99.45(10) . . . . ?
C1 B2 B5 B6 -62.00(11) . . . . ?
C1 B2 B5 B4 38.55(9) . . . . ?
C1 B2 B5 B8 1.28(12) . . . . ?
C22 C21 C12 C1 82.44(14) . . . . ?
C22 C21 C12 B9 11.96(15) . . . . ?
C22 C21 C12 B11 -61.35(15) . . . . ?
C22 C21 C12 B10 -135.70(11) . . . . ?
C22 C21 C12 B2 152.44(11) . . . . ?
C22 C21 C26 C25 0.36(18) . . . . ?
C25 C24 C23 C22 0.19(19) . . . . ?
C23 C24 C25 C26 0.36(19) . . . . ?
C19 C16 C17 C18 176.38(11) . . . . ?
C19 C16 C15 C14 -176.19(11) . . . . ?
C27 C24 C25 C26 -179.72(11) . . . . ?
C27 C24 C23 C22 -179.73(12) . . . . ?
B9 C12 C1 C13 106.34(11) . . . . ?
B9 C12 C1 B3 -39.25(9) . . . . ?
B9 C12 C1 B4 -106.37(10) . . . . ?
B9 C12 C1 B2 -144.87(9) . . . . ?
B9 C12 B11 B10 140.88(10) . . . . ?
B9 C12 B11 B6 101.81(10) . . . . ?
B9 C12 B11 B7 39.19(9) . . . . ?
B9 C12 B10 B11 -37.37(9) . . . . ?
B9 C12 B10 B6 1.85(12) . . . . ?
B9 C12 B10 B2 103.54(10) . . . . ?
B9 C12 B10 B5 64.76(12) . . . . ?
B9 C12 B2 C1 32.60(9) . . . . ?
B9 C12 B2 B10 -105.57(10) . . . . ?
B9 C12 B2 B4 -3.26(12) . . . . ?
B9 C12 B2 B5 -66.40(11) . . . . ?
B9 C1 B3 B7 -39.04(9) . . . . ?
B9 C1 B3 B4 -141.58(10) . . . . ?
B9 C1 B3 B8 -102.30(10) . . . . ?
B9 C1 B4 B3 36.88(9) . . . . ?
B9 C1 B4 B2 -103.95(10) . . . . ?
B9 C1 B4 B5 -64.89(12) . . . . ?
B9 C1 B4 B8 -2.22(13) . . . . ?
B9 C1 B2 C12 -32.95(9) . . . . ?
B9 C1 B2 B10 3.15(12) . . . . ?
B9 C1 B2 B4 105.66(10) . . . . ?
B9 C1 B2 B5 66.11(11) . . . . ?
B9 B11 B10 C12 34.86(9) . . . . ?
B9 B11 B10 B6 -100.42(10) . . . . ?
B9 B11 B10 B2 -0.01(12) . . . . ?
B9 B11 B10 B5 -62.90(11) . . . . ?
B9 B11 B6 B10 100.81(10) . . . . ?
B9 B11 B6 B7 -37.43(9) . . . . ?
B9 B11 B6 B5 63.48(12) . . . . ?
B9 B11 B6 B8 0.05(13) . . . . ?
B9 B11 B7 B3 37.57(9) . . . . ?
B9 B11 B7 B6 137.85(10) . . . . ?
B9 B11 B7 B8 100.60(10) . . . . ?
B9 B3 B7 B11 -37.54(9) . . . . ?
B9 B3 B7 B6 -100.84(10) . . . . ?
B9 B3 B7 B8 -138.08(10) . . . . ?
B9 B3 B4 C1 -34.19(8) . . . . ?
B9 B3 B4 B2 0.74(12) . . . . ?
B9 B3 B4 B5 63.55(12) . . . . ?
B9 B3 B4 B8 101.11(10) . . . . ?
B9 B3 B8 B6 0.26(13) . . . . ?
B9 B3 B8 B7 37.45(9) . . . . ?
B9 B3 B8 B4 -100.82(10) . . . . ?
B9 B3 B8 B5 -63.25(12) . . . . ?
B9 B7 B8 B3 -37.49(9) . . . . ?
B9 B7 B8 B6 100.73(10) . . . . ?
B9 B7 B8 B4 -0.19(13) . . . . ?
B9 B7 B8 B5 63.34(12) . . . . ?
B11 C12 C1 C13 144.99(10) . . . . ?
B11 C12 C1 B9 38.66(9) . . . . ?
B11 C12 C1 B3 -0.60(12) . . . . ?
B11 C12 C1 B4 -67.72(11) . . . . ?
B11 C12 C1 B2 -106.21(10) . . . . ?
B11 C12 B9 C1 -138.35(9) . . . . ?
B11 C12 B9 B3 -101.91(10) . . . . ?
B11 C12 B9 B7 -39.34(9) . . . . ?
B11 C12 B10 B6 39.21(9) . . . . ?
B11 C12 B10 B2 140.91(10) . . . . ?
B11 C12 B10 B5 102.13(10) . . . . ?
B11 C12 B2 C1 100.55(10) . . . . ?
B11 C12 B2 B10 -37.63(9) . . . . ?
B11 C12 B2 B4 64.68(11) . . . . ?
B11 C12 B2 B5 1.54(12) . . . . ?
B11 B9 B3 C1 -97.87(9) . . . . ?
B11 B9 B3 B7 37.59(9) . . . . ?
B11 B9 B3 B4 -63.86(11) . . . . ?
B11 B9 B3 B8 -0.23(12) . . . . ?
B11 B9 B7 B3 -138.11(10) . . . . ?
B11 B9 B7 B6 -37.59(9) . . . . ?
B11 B9 B7 B8 -100.87(10) . . . . ?
B11 B10 B6 B7 37.37(9) . . . . ?
B11 B10 B6 B5 138.29(10) . . . . ?
B11 B10 B6 B8 101.11(10) . . . . ?
B11 B10 B2 C12 34.50(8) . . . . ?
B11 B10 B2 C1 -1.83(12) . . . . ?
B11 B10 B2 B4 -63.17(12) . . . . ?
B11 B10 B2 B5 -101.09(11) . . . . ?
B11 B10 B5 B6 -37.38(9) . . . . ?
B11 B10 B5 B4 62.89(12) . . . . ?
B11 B10 B5 B2 100.48(10) . . . . ?
B11 B10 B5 B8 -0.23(12) . . . . ?
B11 B6 B7 B9 37.67(9) . . . . ?
B11 B6 B7 B3 101.18(10) . . . . ?
B11 B6 B7 B8 138.28(10) . . . . ?
B11 B6 B5 B10 37.40(9) . . . . ?
B11 B6 B5 B4 -63.63(12) . . . . ?
B11 B6 B5 B2 -0.26(13) . . . . ?
B11 B6 B5 B8 -100.98(10) . . . . ?
B11 B6 B8 B3 -0.19(13) . . . . ?
B11 B6 B8 B7 -37.36(9) . . . . ?
B11 B6 B8 B4 63.24(12) . . . . ?
B11 B6 B8 B5 100.87(10) . . . . ?
B11 B7 B8 B3 -100.97(10) . . . . ?
B11 B7 B8 B6 37.25(9) . . . . ?
B11 B7 B8 B4 -63.67(12) . . . . ?
B11 B7 B8 B5 -0.14(12) . . . . ?
B10 C12 C1 C13 -147.70(10) . . . . ?
B10 C12 C1 B9 105.96(10) . . . . ?
B10 C12 C1 B3 66.71(11) . . . . ?
B10 C12 C1 B4 -0.41(12) . . . . ?
B10 C12 C1 B2 -38.91(9) . . . . ?
B10 C12 B9 C1 -100.72(10) . . . . ?
B10 C12 B9 B11 37.63(9) . . . . ?
B10 C12 B9 B3 -64.28(11) . . . . ?
B10 C12 B9 B7 -1.71(12) . . . . ?
B10 C12 B11 B9 -140.88(10) . . . . ?
B10 C12 B11 B6 -39.07(9) . . . . ?
B10 C12 B11 B7 -101.69(10) . . . . ?
B10 C12 B2 C1 138.17(9) . . . . ?
B10 C12 B2 B4 102.31(10) . . . . ?
B10 C12 B2 B5 39.17(9) . . . . ?
B10 B11 B6 B7 -138.23(10) . . . . ?
B10 B11 B6 B5 -37.32(9) . . . . ?
B10 B11 B6 B8 -100.76(11) . . . . ?
B10 B11 B7 B9 -100.59(10) . . . . ?
B10 B11 B7 B3 -63.03(12) . . . . ?
B10 B11 B7 B6 37.25(9) . . . . ?
B10 B11 B7 B8 0.00(12) . . . . ?
B10 B6 B7 B9 0.23(13) . . . . ?
B10 B6 B7 B11 -37.45(9) . . . . ?
B10 B6 B7 B3 63.74(12) . . . . ?
B10 B6 B7 B8 100.83(10) . . . . ?
B10 B6 B5 B4 -101.03(10) . . . . ?
B10 B6 B5 B2 -37.66(9) . . . . ?
B10 B6 B5 B8 -138.39(10) . . . . ?
B10 B6 B8 B3 -63.85(12) . . . . ?
B10 B6 B8 B7 -101.02(10) . . . . ?
B10 B6 B8 B4 -0.42(13) . . . . ?
B10 B6 B8 B5 37.21(9) . . . . ?
B10 B2 B5 B6 37.44(9) . . . . ?
B10 B2 B5 B4 137.99(10) . . . . ?
B10 B2 B5 B8 100.73(10) . . . . ?
B10 B5 B8 B3 63.41(12) . . . . ?
B10 B5 B8 B6 -37.02(9) . . . . ?
B10 B5 B8 B7 0.23(12) . . . . ?
B10 B5 B8 B4 100.95(10) . . . . ?
B3 C1 B9 C12 137.89(9) . . . . ?
B3 C1 B9 B11 101.87(10) . . . . ?
B3 C1 B9 B7 39.07(9) . . . . ?
B3 C1 B4 B2 -140.83(10) . . . . ?
B3 C1 B4 B5 -101.78(10) . . . . ?
B3 C1 B4 B8 -39.10(9) . . . . ?
B3 C1 B2 C12 -101.15(10) . . . . ?
B3 C1 B2 B10 -65.05(11) . . . . ?
B3 C1 B2 B4 37.46(9) . . . . ?
B3 C1 B2 B5 -2.09(12) . . . . ?
B3 B9 B11 C12 97.70(9) . . . . ?
B3 B9 B11 B10 63.26(11) . . . . ?
B3 B9 B11 B6 0.11(12) . . . . ?
B3 B9 B11 B7 -37.51(9) . . . . ?
B3 B9 B7 B11 138.11(10) . . . . ?
B3 B9 B7 B6 100.52(11) . . . . ?
B3 B9 B7 B8 37.24(9) . . . . ?
B3 B7 B8 B6 138.22(10) . . . . ?
B3 B7 B8 B4 37.30(9) . . . . ?
B3 B7 B8 B5 100.83(10) . . . . ?
B3 B4 B2 C12 1.46(12) . . . . ?
B3 B4 B2 C1 -34.58(8) . . . . ?
B3 B4 B2 B10 62.73(12) . . . . ?
B3 B4 B2 B5 100.61(10) . . . . ?
B3 B4 B5 B10 -63.06(12) . . . . ?
B3 B4 B5 B6 -0.03(13) . . . . ?
B3 B4 B5 B2 -100.70(10) . . . . ?
B3 B4 B5 B8 37.43(9) . . . . ?
B3 B4 B8 B6 -100.40(11) . . . . ?
B3 B4 B8 B7 -37.17(9) . . . . ?
B3 B4 B8 B5 -138.03(10) . . . . ?
B6 B11 B10 C12 135.28(10) . . . . ?
B6 B11 B10 B2 100.41(10) . . . . ?
B6 B11 B10 B5 37.52(9) . . . . ?
B6 B11 B7 B9 -137.85(10) . . . . ?
B6 B11 B7 B3 -100.28(11) . . . . ?
B6 B11 B7 B8 -37.25(9) . . . . ?
B6 B10 B2 C12 97.87(10) . . . . ?
B6 B10 B2 C1 61.54(11) . . . . ?
B6 B10 B2 B4 0.20(12) . . . . ?
B6 B10 B2 B5 -37.72(9) . . . . ?
B6 B10 B5 B4 100.27(11) . . . . ?
B6 B10 B5 B2 137.86(10) . . . . ?
B6 B10 B5 B8 37.14(9) . . . . ?
B6 B7 B8 B3 -138.22(10) . . . . ?
B6 B7 B8 B4 -100.92(11) . . . . ?
B6 B7 B8 B5 -37.39(9) . . . . ?
B6 B5 B8 B3 100.43(11) . . . . ?
B6 B5 B8 B7 37.25(9) . . . . ?
B6 B5 B8 B4 137.97(10) . . . . ?
B7 B9 B11 C12 135.21(10) . . . . ?
B7 B9 B11 B10 100.77(10) . . . . ?
B7 B9 B11 B6 37.62(9) . . . . ?
B7 B9 B3 C1 -135.46(10) . . . . ?
B7 B9 B3 B4 -101.45(10) . . . . ?
B7 B9 B3 B8 -37.83(9) . . . . ?
B7 B11 B10 C12 97.90(10) . . . . ?
B7 B11 B10 B6 -37.38(9) . . . . ?
B7 B11 B10 B2 63.04(11) . . . . ?
B7 B11 B10 B5 0.14(12) . . . . ?
B7 B11 B6 B10 138.23(10) . . . . ?
B7 B11 B6 B5 100.91(10) . . . . ?
B7 B11 B6 B8 37.47(9) . . . . ?
B7 B3 B4 C1 -97.55(10) . . . . ?
B7 B3 B4 B2 -62.62(12) . . . . ?
B7 B3 B4 B5 0.19(13) . . . . ?
B7 B3 B4 B8 37.75(9) . . . . ?
B7 B3 B8 B6 -37.19(9) . . . . ?
B7 B3 B8 B4 -138.27(10) . . . . ?
B7 B3 B8 B5 -100.70(11) . . . . ?
B7 B6 B5 B10 100.89(10) . . . . ?
B7 B6 B5 B4 -0.14(13) . . . . ?
B7 B6 B5 B2 63.23(12) . . . . ?
B7 B6 B5 B8 -37.50(9) . . . . ?
B7 B6 B8 B3 37.17(9) . . . . ?
B7 B6 B8 B4 100.60(10) . . . . ?
B7 B6 B8 B5 138.23(10) . . . . ?
B4 C1 B9 C12 100.94(10) . . . . ?
B4 C1 B9 B11 64.92(12) . . . . ?
B4 C1 B9 B3 -36.96(9) . . . . ?
B4 C1 B9 B7 2.11(12) . . . . ?
B4 C1 B3 B9 141.58(10) . . . . ?
B4 C1 B3 B7 102.53(10) . . . . ?
B4 C1 B3 B8 39.28(9) . . . . ?
B4 C1 B2 C12 -138.61(9) . . . . ?
B4 C1 B2 B10 -102.51(10) . . . . ?
B4 C1 B2 B5 -39.55(9) . . . . ?
B4 B3 B7 B9 100.56(10) . . . . ?
B4 B3 B7 B11 63.03(12) . . . . ?
B4 B3 B7 B6 -0.28(13) . . . . ?
B4 B3 B7 B8 -37.51(9) . . . . ?
B4 B3 B8 B6 101.08(11) . . . . ?
B4 B3 B8 B7 138.27(10) . . . . ?
B4 B3 B8 B5 37.57(9) . . . . ?
B4 B2 B5 B10 -137.99(10) . . . . ?
B4 B2 B5 B6 -100.55(11) . . . . ?
B4 B2 B5 B8 -37.26(9) . . . . ?
B4 B5 B8 B3 -37.54(9) . . . . ?
B4 B5 B8 B6 -137.97(10) . . . . ?
B4 B5 B8 B7 -100.72(10) . . . . ?
B2 C12 C1 C13 -108.79(11) . . . . ?
B2 C12 C1 B9 144.87(9) . . . . ?
B2 C12 C1 B3 105.62(10) . . . . ?
B2 C12 C1 B4 38.50(9) . . . . ?
B2 C12 B9 C1 -32.73(9) . . . . ?
B2 C12 B9 B11 105.62(10) . . . . ?
B2 C12 B9 B3 3.71(12) . . . . ?
B2 C12 B9 B7 66.28(11) . . . . ?
B2 C12 B11 B9 -103.50(10) . . . . ?
B2 C12 B11 B10 37.38(9) . . . . ?
B2 C12 B11 B6 -1.69(12) . . . . ?
B2 C12 B11 B7 -64.31(11) . . . . ?
B2 C12 B10 B11 -140.91(10) . . . . ?
B2 C12 B10 B6 -101.69(10) . . . . ?
B2 C12 B10 B5 -38.78(9) . . . . ?
B2 C1 B9 C12 32.86(9) . . . . ?
B2 C1 B9 B11 -3.16(12) . . . . ?
B2 C1 B9 B3 -105.03(10) . . . . ?
B2 C1 B9 B7 -65.96(11) . . . . ?
B2 C1 B3 B9 104.30(10) . . . . ?
B2 C1 B3 B7 65.25(12) . . . . ?
B2 C1 B3 B4 -37.28(9) . . . . ?
B2 C1 B3 B8 2.00(12) . . . . ?
B2 C1 B4 B3 140.83(10) . . . . ?
B2 C1 B4 B5 39.06(9) . . . . ?
B2 C1 B4 B8 101.73(10) . . . . ?
B2 B10 B6 B11 -100.97(10) . . . . ?
B2 B10 B6 B7 -63.61(12) . . . . ?
B2 B10 B6 B5 37.32(9) . . . . ?
B2 B10 B6 B8 0.14(12) . . . . ?
B2 B10 B5 B6 -137.86(10) . . . . ?
B2 B10 B5 B4 -37.59(9) . . . . ?
B2 B10 B5 B8 -100.72(10) . . . . ?
B2 B4 B5 B10 37.64(9) . . . . ?
B2 B4 B5 B6 100.67(10) . . . . ?
B2 B4 B5 B8 138.13(10) . . . . ?
B2 B4 B8 B3 100.94(10) . . . . ?
B2 B4 B8 B6 0.55(13) . . . . ?
B2 B4 B8 B7 63.77(12) . . . . ?
B2 B4 B8 B5 -37.09(9) . . . . ?
B2 B5 B8 B3 -0.13(13) . . . . ?
B2 B5 B8 B6 -100.56(10) . . . . ?
B2 B5 B8 B7 -63.31(12) . . . . ?
B2 B5 B8 B4 37.41(9) . . . . ?
B5 B10 B6 B11 -138.29(10) . . . . ?
B5 B10 B6 B7 -100.93(11) . . . . ?
B5 B10 B6 B8 -37.18(9) . . . . ?
B5 B10 B2 C12 135.59(10) . . . . ?
B5 B10 B2 C1 99.26(10) . . . . ?
B5 B10 B2 B4 37.93(9) . . . . ?
B5 B6 B7 B9 -63.25(12) . . . . ?
B5 B6 B7 B11 -100.93(10) . . . . ?
B5 B6 B7 B3 0.26(13) . . . . ?
B5 B6 B7 B8 37.35(9) . . . . ?
B5 B6 B8 B3 -101.06(11) . . . . ?
B5 B6 B8 B7 -138.23(10) . . . . ?
B5 B6 B8 B4 -37.63(9) . . . . ?
B5 B4 B2 C12 -99.15(10) . . . . ?
B5 B4 B2 C1 -135.19(10) . . . . ?
B5 B4 B2 B10 -37.88(9) . . . . ?
B5 B4 B8 B3 138.03(10) . . . . ?
B5 B4 B8 B6 37.64(9) . . . . ?
B5 B4 B8 B7 100.86(11) . . . . ?
B8 B3 B7 B9 138.08(10) . . . . ?
B8 B3 B7 B11 100.54(11) . . . . ?
B8 B3 B7 B6 37.24(9) . . . . ?
B8 B3 B4 C1 -135.30(10) . . . . ?
B8 B3 B4 B2 -100.37(10) . . . . ?
B8 B3 B4 B5 -37.56(9) . . . . ?
B8 B6 B7 B9 -100.60(10) . . . . ?
B8 B6 B7 B11 -138.28(10) . . . . ?
B8 B6 B7 B3 -37.09(9) . . . . ?
B8 B6 B5 B10 138.39(10) . . . . ?
B8 B6 B5 B4 37.36(9) . . . . ?
B8 B6 B5 B2 100.72(11) . . . . ?
B8 B4 B2 C12 -61.74(11) . . . . ?
B8 B4 B2 C1 -97.78(10) . . . . ?
B8 B4 B2 B10 -0.46(13) . . . . ?
B8 B4 B2 B5 37.41(9) . . . . ?
B8 B4 B5 B10 -100.49(11) . . . . ?
B8 B4 B5 B6 -37.46(9) . . . . ?
B8 B4 B5 B2 -138.13(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_p-3ph
_database_code_depnum_ccdc_archive 'CCDC 2214760'
loop_
_audit_author_name
_audit_author_address
'Shinuo Xu'
;Fuzhou University
China
;
_audit_update_record             
;
2022-12-03 deposited with the CCDC.	2023-03-13 downloaded from the CCDC.
;
_audit_creation_date             2022-10-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H12 N2'
_chemical_formula_sum            'C20 H12 N2'
_chemical_formula_weight         280.32
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/c 1'
_space_group_name_Hall           '-I 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   8.774(6)
_cell_length_b                   9.536(6)
_cell_length_c                   18.164(12)
_cell_angle_alpha                90
_cell_angle_beta                 97.18(4)
_cell_angle_gamma                90
_cell_volume                     1507.8(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3306
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.000
_cell_measurement_theta_min      2.416
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.985
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6449
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1215 before and 0.0573 after correction.
The Ratio of minimum to maximum transmission is 0.8651.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0666
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            12198
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.150
_diffrn_reflns_theta_min         2.260
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1189
_reflns_number_total             1672
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.168
_refine_diff_density_min         -0.208
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1672
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0424
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0488P)²+0.5613P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0967
_refine_ls_wR_factor_ref         0.1078
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Riding coordinates:
 C009(H009), C00B(H00B), C00D(H00D), C00H(H00H), C00I(H00I)
1.b Aromatic/amide H refined with riding coordinates:
 C004(H004)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
N001 N 0.55002(17) 0.82321(13) 0.48307(7) 0.0441(4) Uani 1 1 d . . . . .
C003 C 0.50553(14) 0.20453(13) 0.28913(7) 0.0238(3) Uani 1 1 d . . . . .
C004 C 0.50910(15) 0.07667(13) 0.32670(7) 0.0270(3) Uani 1 1 d . . . . .
H004 H 0.515249 0.075826 0.378185 0.032 Uiso 1 1 calc R U . . .
C005 C 0.51327(15) 0.33776(13) 0.33217(7) 0.0247(3) Uani 1 1 d . . . . .
C009 C 0.63726(16) 0.36340(14) 0.38645(7) 0.0280(3) Uani 1 1 d . . . . .
H009 H 0.713147 0.295642 0.396433 0.034 Uiso 1 1 d R U . . .
C00A C 0.53333(16) 0.58740(14) 0.41196(7) 0.0279(3) Uani 1 1 d . . . . .
C00B C 0.39788(15) 0.43867(13) 0.31919(7) 0.0272(3) Uani 1 1 d . . . . .
H00B H 0.314335 0.422653 0.283366 0.033 Uiso 1 1 d R U . . .
C00D C 0.64890(16) 0.48770(14) 0.42567(7) 0.0301(3) Uani 1 1 d . . . . .
H00D H 0.733023 0.504543 0.461008 0.036 Uiso 1 1 d R U . . .
C00H C 0.40669(16) 0.56206(14) 0.35905(8) 0.0291(3) Uani 1 1 d . . . . .
H00H H 0.328560 0.628127 0.350611 0.035 Uiso 1 1 d R U . . .
C00I C 0.50358(16) -0.04881(14) 0.28826(8) 0.0294(3) Uani 1 1 d . . . . .
H00I H 0.504454 -0.133383 0.313888 0.035 Uiso 1 1 d R U . . .
C00K C 0.54335(17) 0.71811(15) 0.45224(8) 0.0323(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N001 C00K 1.1460(18) . ?
C003 C003 1.413(3) 2_655 ?
C003 C004 1.3957(19) . ?
C003 C005 1.4888(19) . ?
C004 H004 0.9300 . ?
C004 C00I 1.3832(19) . ?
C005 C009 1.395(2) . ?
C005 C00B 1.3953(19) . ?
C009 H009 0.9293 . ?
C009 C00D 1.380(2) . ?
C00A C00D 1.390(2) . ?
C00A C00H 1.396(2) . ?
C00A C00K 1.442(2) . ?
C00B H00B 0.9299 . ?
C00B C00H 1.3786(19) . ?
C00D H00D 0.9296 . ?
C00H H00H 0.9296 . ?
C00I C00I 1.383(3) 2_655 ?
C00I H00I 0.9307 . ?

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
C003 C003 C005 121.41(7) 2_655 . ?
C004 C003 C003 119.11(8) . 2_655 ?
C004 C003 C005 119.47(12) . . ?
C003 C004 H004 119.6 . . ?
C00I C004 C003 120.78(13) . . ?
C00I C004 H004 119.6 . . ?
C009 C005 C003 120.06(12) . . ?
C00B C005 C003 121.02(12) . . ?
C00B C005 C009 118.93(13) . . ?
C005 C009 H009 119.5 . . ?
C00D C009 C005 121.07(13) . . ?
C00D C009 H009 119.4 . . ?
C00D C00A C00H 120.33(13) . . ?
C00D C00A C00K 120.23(13) . . ?
C00H C00A C00K 119.44(12) . . ?
C005 C00B H00B 119.8 . . ?
C00H C00B C005 120.53(12) . . ?
C00H C00B H00B 119.7 . . ?
C009 C00D C00A 119.33(13) . . ?
C009 C00D H00D 120.4 . . ?
C00A C00D H00D 120.3 . . ?
C00A C00H H00H 120.2 . . ?
C00B C00H C00A 119.79(12) . . ?
C00B C00H H00H 120.0 . . ?
C004 C00I C00I 120.10(8) . 2_655 ?
C004 C00I H00I 120.0 . . ?
C00I C00I H00I 119.9 2_655 . ?
N001 C00K C00A 178.71(15) . . ?

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
C003 C003 C004 C00I 0.7(2) 2_655 . . . ?
C003 C003 C005 C009 -122.74(17) 2_655 . . . ?
C003 C003 C005 C00B 57.2(2) 2_655 . . . ?
C003 C004 C00I C00I 0.8(2) . . . 2_655 ?
C003 C005 C009 C00D 178.28(12) . . . . ?
C003 C005 C00B C00H -179.60(12) . . . . ?
C004 C003 C005 C009 57.33(17) . . . . ?
C004 C003 C005 C00B -122.69(14) . . . . ?
C005 C003 C004 C00I -179.37(12) . . . . ?
C005 C009 C00D C00A 1.5(2) . . . . ?
C005 C00B C00H C00A 1.1(2) . . . . ?
C009 C005 C00B C00H 0.38(19) . . . . ?
C00B C005 C009 C00D -1.7(2) . . . . ?
C00D C00A C00H C00B -1.3(2) . . . . ?
C00H C00A C00D C009 0.0(2) . . . . ?
C00K C00A C00D C009 -179.90(12) . . . . ?
C00K C00A C00H C00B 178.60(12) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
