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

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

data_lmy-3-75_a
_database_code_depnum_ccdc_archive 'CCDC 1982401'
loop_
_audit_author_name
_audit_author_address
'Xuguang Liu'
;Tianjin University of Technology
China
;
_audit_update_record             
;
2020-02-06 deposited with the CCDC.	2022-04-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H20 B2 N4'
_chemical_formula_weight         410.08

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

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

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

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

_cell_length_a                   16.2099(3)
_cell_length_b                   10.1372(2)
_cell_length_c                   13.0144(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.930(2)
_cell_angle_gamma                90
_cell_volume                     2118.11(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6294
_cell_measurement_theta_min      5.57
_cell_measurement_theta_max      78.535

_exptl_crystal_description       Block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_F_000             856
_exptl_transmission_factor_min   0.864
_exptl_transmission_factor_max   0.864
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.590
_shelx_estimated_absorpt_T_min   0.933
_shelx_estimated_absorpt_T_max   0.954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14331
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         5.160
_diffrn_reflns_theta_max         79.696
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4507
_reflns_number_gt                3763
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0785P)²+0.1615P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4507
_refine_ls_number_parameters     289
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0488
_refine_ls_wR_factor_ref         0.1385
_refine_ls_wR_factor_gt          0.1320
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_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
B1 B 0.80553(10) 0.40670(16) 0.36440(12) 0.0536(3) Uani 1 1 d . . . . .
B2 B 0.41317(9) 0.26217(14) 0.57497(10) 0.0468(3) Uani 1 1 d . . . . .
C1 C 0.86033(8) 0.38054(14) 0.27666(11) 0.0554(3) Uani 1 1 d . . . . .
C2 C 0.86371(9) 0.25720(16) 0.23044(12) 0.0641(4) Uani 1 1 d . . . . .
H2 H 0.8313 0.1890 0.2509 0.077 Uiso 1 1 calc R U . . .
C3 C 0.91413(10) 0.23341(18) 0.15472(13) 0.0718(4) Uani 1 1 d . . . . .
H3 H 0.9159 0.1497 0.1258 0.086 Uiso 1 1 calc R U . . .
C4 C 0.96160(9) 0.33399(19) 0.12225(12) 0.0718(4) Uani 1 1 d . . . . .
H4 H 0.9952 0.3186 0.0711 0.086 Uiso 1 1 calc R U . . .
C5 C 0.95898(10) 0.45709(18) 0.16585(13) 0.0712(4) Uani 1 1 d . . . . .
H5 H 0.9909 0.5252 0.1440 0.085 Uiso 1 1 calc R U . . .
C6 C 0.90927(10) 0.48026(16) 0.24187(12) 0.0643(4) Uani 1 1 d . . . . .
H6 H 0.9083 0.5641 0.2706 0.077 Uiso 1 1 calc R U . . .
C7 C 0.83062(8) 0.49865(13) 0.45594(11) 0.0535(3) Uani 1 1 d . . . . .
C8 C 0.89964(9) 0.57490(16) 0.49095(12) 0.0636(4) Uani 1 1 d . . . . .
H8 H 0.9468 0.5836 0.4582 0.076 Uiso 1 1 calc R U . . .
C9 C 0.88709(10) 0.63637(18) 0.58296(12) 0.0707(4) Uani 1 1 d . . . . .
H9 H 0.9241 0.6930 0.6221 0.085 Uiso 1 1 calc R U . . .
C10 C 0.81087(9) 0.59882(16) 0.60565(11) 0.0642(4) Uani 1 1 d . . . . .
H10 H 0.7867 0.6258 0.6629 0.077 Uiso 1 1 calc R U . . .
C11 C 0.67509(8) 0.36281(12) 0.43953(10) 0.0483(3) Uani 1 1 d . . . . .
C12 C 0.69897(8) 0.44873(12) 0.52305(9) 0.0474(3) Uani 1 1 d . . . . .
C13 C 0.64648(8) 0.46789(13) 0.59714(9) 0.0495(3) Uani 1 1 d . . . . .
H13 H 0.6626 0.5243 0.6526 0.059 Uiso 1 1 calc R U . . .
C14 C 0.57023(7) 0.40428(12) 0.58989(9) 0.0457(3) Uani 1 1 d . . . . .
C15 C 0.54571(7) 0.31731(12) 0.50758(9) 0.0455(3) Uani 1 1 d . . . . .
C16 C 0.59898(8) 0.29844(13) 0.43363(10) 0.0499(3) Uani 1 1 d . . . . .
H16 H 0.5831 0.2411 0.3787 0.060 Uiso 1 1 calc R U . . .
C17 C 0.52745(9) 0.51175(15) 0.74527(10) 0.0593(3) Uani 1 1 d . . . . .
H17 H 0.5729 0.5676 0.7616 0.071 Uiso 1 1 calc R U . . .
C18 C 0.46079(10) 0.50179(16) 0.79833(10) 0.0623(4) Uani 1 1 d . . . . .
H18 H 0.4528 0.5495 0.8572 0.075 Uiso 1 1 calc R U . . .
C19 C 0.40693(9) 0.40765(14) 0.74879(10) 0.0551(3) Uani 1 1 d . . . . .
H19 H 0.3568 0.3813 0.7695 0.066 Uiso 1 1 calc R U . . .
C20 C 0.44011(8) 0.35952(12) 0.66361(9) 0.0471(3) Uani 1 1 d . . . . .
C21 C 0.33297(7) 0.17418(13) 0.56569(9) 0.0484(3) Uani 1 1 d . . . . .
C22 C 0.26472(8) 0.20573(17) 0.61593(11) 0.0626(4) Uani 1 1 d . . . . .
H22 H 0.2652 0.2843 0.6529 0.075 Uiso 1 1 calc R U . . .
C23 C 0.19644(9) 0.1232(2) 0.61218(13) 0.0764(5) Uani 1 1 d . . . . .
H23 H 0.1523 0.1464 0.6472 0.092 Uiso 1 1 calc R U . . .
C24 C 0.19334(10) 0.0075(2) 0.55734(13) 0.0767(5) Uani 1 1 d . . . . .
H24 H 0.1474 -0.0479 0.5553 0.092 Uiso 1 1 calc R U . . .
C25 C 0.25871(11) -0.02622(18) 0.50530(14) 0.0747(4) Uani 1 1 d . . . . .
H25 H 0.2567 -0.1039 0.4670 0.090 Uiso 1 1 calc R U . . .
C26 C 0.32754(9) 0.05610(15) 0.51015(11) 0.0613(4) Uani 1 1 d . . . . .
H26 H 0.3715 0.0317 0.4752 0.074 Uiso 1 1 calc R U . . .
N1 N 0.72773(7) 0.34361(11) 0.36443(9) 0.0553(3) Uani 1 1 d . . . . .
H1 H 0.7117 0.2896 0.3147 0.066 Uiso 1 1 calc R U . . .
N2 N 0.77608(7) 0.51469(11) 0.52973(8) 0.0520(3) Uani 1 1 d . . . . .
N3 N 0.46961(6) 0.25143(11) 0.50158(8) 0.0486(3) Uani 1 1 d . . . . .
H3A H 0.4560 0.2004 0.4492 0.058 Uiso 1 1 calc R U . . .
N4 N 0.51600(6) 0.42588(11) 0.66435(7) 0.0481(2) 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
B1 N1 1.4142(19) . ?
B1 C7 1.523(2) . ?
B1 C1 1.5630(19) . ?
B2 N3 1.4151(16) . ?
B2 C20 1.5351(19) . ?
B2 C21 1.5674(19) . ?
C1 C2 1.392(2) . ?
C1 C6 1.398(2) . ?
C2 C3 1.3855(19) . ?
C2 H2 0.9300 . ?
C3 C4 1.378(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.374(2) . ?
C4 H4 0.9300 . ?
C5 C6 1.3795(19) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.384(2) . ?
C7 N2 1.4016(16) . ?
C8 C9 1.389(2) . ?
C8 H8 0.9300 . ?
C9 C10 1.364(2) . ?
C9 H9 0.9300 . ?
C10 N2 1.3667(18) . ?
C10 H10 0.9300 . ?
C11 C16 1.3885(17) . ?
C11 N1 1.3968(15) . ?
C11 C12 1.4050(17) . ?
C12 C13 1.3848(17) . ?
C12 N2 1.4096(16) . ?
C13 C14 1.3857(17) . ?
C13 H13 0.9300 . ?
C14 C15 1.4018(17) . ?
C14 N4 1.4122(14) . ?
C15 C16 1.3921(16) . ?
C15 N3 1.3954(15) . ?
C16 H16 0.9300 . ?
C17 N4 1.3592(16) . ?
C17 C18 1.3639(19) . ?
C17 H17 0.9300 . ?
C18 C19 1.390(2) . ?
C18 H18 0.9300 . ?
C19 C20 1.3859(16) . ?
C19 H19 0.9300 . ?
C20 N4 1.4010(16) . ?
C21 C26 1.3949(19) . ?
C21 C22 1.3975(17) . ?
C22 C23 1.383(2) . ?
C22 H22 0.9300 . ?
C23 C24 1.370(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.377(2) . ?
C24 H24 0.9300 . ?
C25 C26 1.388(2) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
N1 H1 0.8600 . ?
N3 H3A 0.8600 . ?

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
N1 B1 C7 114.74(12) . . ?
N1 B1 C1 121.34(13) . . ?
C7 B1 C1 123.91(12) . . ?
N3 B2 C20 114.41(11) . . ?
N3 B2 C21 120.73(11) . . ?
C20 B2 C21 124.79(11) . . ?
C2 C1 C6 116.84(12) . . ?
C2 C1 B1 121.90(13) . . ?
C6 C1 B1 121.26(13) . . ?
C3 C2 C1 121.74(14) . . ?
C3 C2 H2 119.1 . . ?
C1 C2 H2 119.1 . . ?
C4 C3 C2 119.89(15) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C5 C4 C3 119.66(13) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C6 120.34(15) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C1 121.52(15) . . ?
C5 C6 H6 119.2 . . ?
C1 C6 H6 119.2 . . ?
C8 C7 N2 105.50(12) . . ?
C8 C7 B1 135.70(12) . . ?
N2 C7 B1 118.77(11) . . ?
C7 C8 C9 109.05(13) . . ?
C7 C8 H8 125.5 . . ?
C9 C8 H8 125.5 . . ?
C10 C9 C8 107.83(14) . . ?
C10 C9 H9 126.1 . . ?
C8 C9 H9 126.1 . . ?
C9 C10 N2 108.26(13) . . ?
C9 C10 H10 125.9 . . ?
N2 C10 H10 125.9 . . ?
C16 C11 N1 121.31(11) . . ?
C16 C11 C12 118.81(11) . . ?
N1 C11 C12 119.88(11) . . ?
C13 C12 C11 119.70(11) . . ?
C13 C12 N2 121.02(11) . . ?
C11 C12 N2 119.28(11) . . ?
C12 C13 C14 121.02(12) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C13 C14 C15 120.05(11) . . ?
C13 C14 N4 120.99(11) . . ?
C15 C14 N4 118.96(11) . . ?
C16 C15 N3 121.56(11) . . ?
C16 C15 C14 118.51(11) . . ?
N3 C15 C14 119.93(10) . . ?
C11 C16 C15 121.90(11) . . ?
C11 C16 H16 119.1 . . ?
C15 C16 H16 119.1 . . ?
N4 C17 C18 108.18(12) . . ?
N4 C17 H17 125.9 . . ?
C18 C17 H17 125.9 . . ?
C17 C18 C19 107.85(12) . . ?
C17 C18 H18 126.1 . . ?
C19 C18 H18 126.1 . . ?
C20 C19 C18 108.93(12) . . ?
C20 C19 H19 125.5 . . ?
C18 C19 H19 125.5 . . ?
C19 C20 N4 105.23(11) . . ?
C19 C20 B2 136.54(12) . . ?
N4 C20 B2 118.19(10) . . ?
C26 C21 C22 116.19(13) . . ?
C26 C21 B2 121.37(11) . . ?
C22 C21 B2 122.38(12) . . ?
C23 C22 C21 121.76(15) . . ?
C23 C22 H22 119.1 . . ?
C21 C22 H22 119.1 . . ?
C24 C23 C22 120.53(15) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C25 119.54(15) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C24 C25 C26 119.79(16) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C25 C26 C21 122.17(14) . . ?
C25 C26 H26 118.9 . . ?
C21 C26 H26 118.9 . . ?
C11 N1 B1 124.61(12) . . ?
C11 N1 H1 117.7 . . ?
B1 N1 H1 117.7 . . ?
C10 N2 C7 109.35(11) . . ?
C10 N2 C12 127.92(11) . . ?
C7 N2 C12 122.72(11) . . ?
C15 N3 B2 125.05(10) . . ?
C15 N3 H3A 117.5 . . ?
B2 N3 H3A 117.5 . . ?
C17 N4 C20 109.79(10) . . ?
C17 N4 C14 126.84(11) . . ?
C20 N4 C14 123.36(10) . . ?

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
N1 B1 C1 C2 -35.2(2) . . . . ?
C7 B1 C1 C2 144.11(15) . . . . ?
N1 B1 C1 C6 145.67(15) . . . . ?
C7 B1 C1 C6 -35.0(2) . . . . ?
C6 C1 C2 C3 1.0(2) . . . . ?
B1 C1 C2 C3 -178.17(14) . . . . ?
C1 C2 C3 C4 -1.0(2) . . . . ?
C2 C3 C4 C5 0.5(3) . . . . ?
C3 C4 C5 C6 0.1(3) . . . . ?
C4 C5 C6 C1 -0.1(3) . . . . ?
C2 C1 C6 C5 -0.5(2) . . . . ?
B1 C1 C6 C5 178.75(14) . . . . ?
N1 B1 C7 C8 176.75(16) . . . . ?
C1 B1 C7 C8 -2.6(3) . . . . ?
N1 B1 C7 N2 -0.93(19) . . . . ?
C1 B1 C7 N2 179.75(12) . . . . ?
N2 C7 C8 C9 -0.46(17) . . . . ?
B1 C7 C8 C9 -178.35(16) . . . . ?
C7 C8 C9 C10 0.1(2) . . . . ?
C8 C9 C10 N2 0.3(2) . . . . ?
C16 C11 C12 C13 -0.25(19) . . . . ?
N1 C11 C12 C13 179.76(12) . . . . ?
C16 C11 C12 N2 -179.93(11) . . . . ?
N1 C11 C12 N2 0.07(18) . . . . ?
C11 C12 C13 C14 -0.47(19) . . . . ?
N2 C12 C13 C14 179.20(11) . . . . ?
C12 C13 C14 C15 1.04(19) . . . . ?
C12 C13 C14 N4 -178.73(11) . . . . ?
C13 C14 C15 C16 -0.87(18) . . . . ?
N4 C14 C15 C16 178.91(11) . . . . ?
C13 C14 C15 N3 178.76(11) . . . . ?
N4 C14 C15 N3 -1.47(18) . . . . ?
N1 C11 C16 C15 -179.60(11) . . . . ?
C12 C11 C16 C15 0.4(2) . . . . ?
N3 C15 C16 C11 -179.47(12) . . . . ?
C14 C15 C16 C11 0.15(19) . . . . ?
N4 C17 C18 C19 -0.09(18) . . . . ?
C17 C18 C19 C20 -0.53(18) . . . . ?
C18 C19 C20 N4 0.90(15) . . . . ?
C18 C19 C20 B2 -176.74(15) . . . . ?
N3 B2 C20 C19 176.87(14) . . . . ?
C21 B2 C20 C19 -6.2(2) . . . . ?
N3 B2 C20 N4 -0.55(17) . . . . ?
C21 B2 C20 N4 176.40(11) . . . . ?
N3 B2 C21 C26 21.83(18) . . . . ?
C20 B2 C21 C26 -154.95(13) . . . . ?
N3 B2 C21 C22 -161.15(12) . . . . ?
C20 B2 C21 C22 22.1(2) . . . . ?
C26 C21 C22 C23 1.1(2) . . . . ?
B2 C21 C22 C23 -176.03(13) . . . . ?
C21 C22 C23 C24 -0.8(3) . . . . ?
C22 C23 C24 C25 -0.3(3) . . . . ?
C23 C24 C25 C26 1.0(3) . . . . ?
C24 C25 C26 C21 -0.6(3) . . . . ?
C22 C21 C26 C25 -0.4(2) . . . . ?
B2 C21 C26 C25 176.79(14) . . . . ?
C16 C11 N1 B1 179.18(13) . . . . ?
C12 C11 N1 B1 -0.8(2) . . . . ?
C7 B1 N1 C11 1.2(2) . . . . ?
C1 B1 N1 C11 -179.44(12) . . . . ?
C9 C10 N2 C7 -0.60(18) . . . . ?
C9 C10 N2 C12 177.98(14) . . . . ?
C8 C7 N2 C10 0.66(16) . . . . ?
B1 C7 N2 C10 178.97(13) . . . . ?
C8 C7 N2 C12 -178.02(12) . . . . ?
B1 C7 N2 C12 0.30(19) . . . . ?
C13 C12 N2 C10 2.1(2) . . . . ?
C11 C12 N2 C10 -178.26(14) . . . . ?
C13 C12 N2 C7 -179.53(12) . . . . ?
C11 C12 N2 C7 0.15(19) . . . . ?
C16 C15 N3 B2 178.07(12) . . . . ?
C14 C15 N3 B2 -1.54(19) . . . . ?
C20 B2 N3 C15 2.48(18) . . . . ?
C21 B2 N3 C15 -174.61(11) . . . . ?
C18 C17 N4 C20 0.67(17) . . . . ?
C18 C17 N4 C14 -179.83(12) . . . . ?
C19 C20 N4 C17 -0.97(15) . . . . ?
B2 C20 N4 C17 177.19(12) . . . . ?
C19 C20 N4 C14 179.51(11) . . . . ?
B2 C20 N4 C14 -2.33(18) . . . . ?
C13 C14 N4 C17 3.8(2) . . . . ?
C15 C14 N4 C17 -176.02(13) . . . . ?
C13 C14 N4 C20 -176.82(11) . . . . ?
C15 C14 N4 C20 3.41(18) . . . . ?

_refine_diff_density_max         0.180
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.066



####################################################################### 
# 
# 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_0510-4_a
_database_code_depnum_ccdc_archive 'CCDC 1982403'
loop_
_audit_author_name
_audit_author_address
'Xuguang Liu'
;Tianjin University of Technology
China
;
_audit_update_record             
;
2020-02-06 deposited with the CCDC.	2022-04-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H44 B2 N4'
_chemical_formula_weight         578.39

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

_space_group_crystal_system      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                   11.2471(3)
_cell_length_b                   12.1079(3)
_cell_length_c                   13.8717(3)
_cell_angle_alpha                66.723(2)
_cell_angle_beta                 84.175(2)
_cell_angle_gamma                70.607(2)
_cell_volume                     1635.86(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9592
_cell_measurement_theta_min      4.131
_cell_measurement_theta_max      78.738

_exptl_crystal_description       Block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_F_000             620
_exptl_transmission_factor_min   0.864
_exptl_transmission_factor_max   0.864
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.516
_shelx_estimated_absorpt_T_min   0.895
_shelx_estimated_absorpt_T_max   0.913
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21494
_diffrn_reflns_av_unetI/netI     0.0544
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.471
_diffrn_reflns_theta_max         79.408
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6917
_reflns_number_gt                5946
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.1253P)²+0.1728P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6917
_refine_ls_number_parameters     399
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0667
_refine_ls_wR_factor_ref         0.1900
_refine_ls_wR_factor_gt          0.1811
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_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
B1 B 0.60586(14) 0.44145(15) 0.68746(12) 0.0340(3) Uani 1 1 d . . . . .
B2 B 1.01719(14) 0.57132(15) 0.23434(13) 0.0346(3) Uani 1 1 d . . . . .
C1 C 0.49994(18) 0.5324(2) 0.82757(16) 0.0580(5) Uani 1 1 d . . . . .
H1 H 0.5779 0.5350 0.8415 0.070 Uiso 1 1 calc R U . . .
C2 C 0.3968(2) 0.5717(2) 0.88414(17) 0.0651(6) Uani 1 1 d . . . . .
H2 H 0.4063 0.5998 0.9354 0.078 Uiso 1 1 calc R U . . .
C3 C 0.28124(17) 0.56910(16) 0.86435(15) 0.0549(5) Uani 1 1 d . . . . .
H3 H 0.2119 0.5959 0.9017 0.066 Uiso 1 1 calc R U . . .
C4 C 0.26837(15) 0.5268(2) 0.78906(15) 0.0570(5) Uani 1 1 d . . . . .
H4 H 0.1900 0.5247 0.7755 0.068 Uiso 1 1 calc R U . . .
C5 C 0.37152(15) 0.48691(17) 0.73298(13) 0.0460(4) Uani 1 1 d . . . . .
H5 H 0.3613 0.4580 0.6824 0.055 Uiso 1 1 calc R U . . .
C6 C 0.48949(13) 0.48928(13) 0.75079(11) 0.0346(3) Uani 1 1 d . . . . .
C7 C 0.66894(13) 0.30049(13) 0.71268(11) 0.0347(3) Uani 1 1 d . . . . .
C8 C 0.65409(14) 0.19128(14) 0.78995(12) 0.0403(3) Uani 1 1 d . . . . .
H8 H 0.5903 0.1879 0.8382 0.048 Uiso 1 1 calc R U . . .
C9 C 0.75155(16) 0.08665(14) 0.78312(13) 0.0439(4) Uani 1 1 d . . . . .
H9 H 0.7641 0.0020 0.8262 0.053 Uiso 1 1 calc R U . . .
C10 C 0.82514(15) 0.13165(13) 0.70135(12) 0.0394(3) Uani 1 1 d . . . . .
H10 H 0.8963 0.0827 0.6792 0.047 Uiso 1 1 calc R U . . .
C11 C 0.81697(12) 0.34917(12) 0.57263(10) 0.0303(3) Uani 1 1 d . . . . .
C12 C 0.75852(12) 0.48099(12) 0.54713(10) 0.0301(3) Uani 1 1 d . . . . .
C13 C 0.80233(12) 0.56384(12) 0.46050(11) 0.0323(3) Uani 1 1 d . . . . .
H13 H 0.7653 0.6505 0.4436 0.039 Uiso 1 1 calc R U . . .
C14 C 0.89841(12) 0.52429(12) 0.39775(10) 0.0306(3) Uani 1 1 d . . . . .
C15 C 0.95513(12) 0.39237(12) 0.42598(11) 0.0311(3) Uani 1 1 d . . . . .
C16 C 0.91347(12) 0.30808(12) 0.51167(10) 0.0320(3) Uani 1 1 d . . . . .
H16 H 0.9513 0.2214 0.5289 0.038 Uiso 1 1 calc R U . . .
C17 C 1.12212(14) 0.22413(14) 0.38092(13) 0.0406(3) Uani 1 1 d . . . . .
H17 H 1.1194 0.1524 0.4390 0.049 Uiso 1 1 calc R U . . .
C18 C 1.19849(14) 0.22591(15) 0.29678(13) 0.0438(4) Uani 1 1 d . . . . .
H18 H 1.2569 0.1556 0.2880 0.053 Uiso 1 1 calc R U . . .
C19 C 1.17278(14) 0.35237(15) 0.22659(12) 0.0407(3) Uani 1 1 d . . . . .
H19 H 1.2111 0.3805 0.1629 0.049 Uiso 1 1 calc R U . . .
C20 C 1.08063(13) 0.42845(13) 0.26820(11) 0.0349(3) Uani 1 1 d . . . . .
C21 C 1.03557(12) 0.66794(13) 0.12263(11) 0.0349(3) Uani 1 1 d . . . . .
C22 C 1.10034(16) 0.75374(17) 0.10565(13) 0.0474(4) Uani 1 1 d . . . . .
H22 H 1.1393 0.7518 0.1626 0.057 Uiso 1 1 calc R U . . .
C23 C 1.10841(18) 0.84213(18) 0.00616(14) 0.0528(4) Uani 1 1 d . . . . .
H23 H 1.1523 0.8983 -0.0029 0.063 Uiso 1 1 calc R U . . .
C24 C 1.05153(16) 0.84647(16) -0.07875(13) 0.0498(4) Uani 1 1 d . . . . .
H24 H 1.0559 0.9061 -0.1454 0.060 Uiso 1 1 calc R U . . .
C25 C 0.98788(16) 0.76204(18) -0.06489(13) 0.0506(4) Uani 1 1 d . . . . .
H25 H 0.9493 0.7647 -0.1223 0.061 Uiso 1 1 calc R U . . .
C26 C 0.98107(15) 0.67306(16) 0.03439(12) 0.0441(3) Uani 1 1 d . . . . .
H26 H 0.9392 0.6156 0.0423 0.053 Uiso 1 1 calc R U . . .
C27 C 0.87395(13) 0.74825(12) 0.28463(11) 0.0349(3) Uani 1 1 d . . . . .
H27A H 0.9309 0.7934 0.2443 0.042 Uiso 1 1 calc R U . . .
H27B H 0.8611 0.7605 0.3504 0.042 Uiso 1 1 calc R U . . .
C28 C 0.74790(13) 0.80624(13) 0.22417(12) 0.0383(3) Uani 1 1 d . . . . .
H28A H 0.7604 0.7972 0.1571 0.046 Uiso 1 1 calc R U . . .
H28B H 0.6907 0.7607 0.2633 0.046 Uiso 1 1 calc R U . . .
C29 C 0.68921(14) 0.94569(13) 0.20567(13) 0.0416(3) Uani 1 1 d . . . . .
H29A H 0.6684 0.9532 0.2729 0.050 Uiso 1 1 calc R U . . .
H29B H 0.7511 0.9885 0.1746 0.050 Uiso 1 1 calc R U . . .
C30 C 0.57143(16) 1.01224(14) 0.13506(14) 0.0478(4) Uani 1 1 d . . . . .
H30A H 0.5916 1.0017 0.0689 0.057 Uiso 1 1 calc R U . . .
H30B H 0.5085 0.9713 0.1675 0.057 Uiso 1 1 calc R U . . .
C31 C 0.5152(2) 1.15205(17) 0.11287(19) 0.0632(5) Uani 1 1 d . . . . .
H31A H 0.5782 1.1930 0.0809 0.076 Uiso 1 1 calc R U . . .
H31B H 0.4941 1.1627 0.1789 0.076 Uiso 1 1 calc R U . . .
C32 C 0.3983(2) 1.21761(19) 0.04141(17) 0.0686(6) Uani 1 1 d . . . . .
H32A H 0.4184 1.2083 -0.0245 0.103 Uiso 1 1 calc R U . . .
H32B H 0.3683 1.3061 0.0297 0.103 Uiso 1 1 calc R U . . .
H32C H 0.3341 1.1800 0.0737 0.103 Uiso 1 1 calc R U . . .
C33 C 0.60264(13) 0.66392(13) 0.57611(11) 0.0342(3) Uani 1 1 d . . . . .
H33A H 0.6692 0.7023 0.5555 0.041 Uiso 1 1 calc R U . . .
H33B H 0.5632 0.6806 0.6366 0.041 Uiso 1 1 calc R U . . .
C34 C 0.50477(14) 0.72540(14) 0.48608(12) 0.0384(3) Uani 1 1 d . . . . .
H34A H 0.4396 0.6851 0.5056 0.046 Uiso 1 1 calc R U . . .
H34B H 0.5448 0.7114 0.4247 0.046 Uiso 1 1 calc R U . . .
C35 C 0.44390(15) 0.86854(14) 0.45804(13) 0.0455(4) Uani 1 1 d . . . . .
H35A H 0.5102 0.9072 0.4429 0.055 Uiso 1 1 calc R U . . .
H35B H 0.3920 0.9044 0.3945 0.055 Uiso 1 1 calc R U . . .
C36 C 0.36284(15) 0.90406(14) 0.54298(14) 0.0456(4) Uani 1 1 d . . . . .
H36A H 0.4129 0.8637 0.6080 0.055 Uiso 1 1 calc R U . . .
H36B H 0.3390 0.9951 0.5228 0.055 Uiso 1 1 calc R U . . .
C37 C 0.24429(17) 0.86600(17) 0.56251(15) 0.0496(4) Uani 1 1 d . . . . .
H37A H 0.2680 0.7749 0.5828 0.059 Uiso 1 1 calc R U . . .
H37B H 0.1941 0.9064 0.4976 0.059 Uiso 1 1 calc R U . . .
C38 C 0.1643(2) 0.9019(2) 0.64715(17) 0.0621(5) Uani 1 1 d . . . . .
H38A H 0.2111 0.8570 0.7130 0.093 Uiso 1 1 calc R U . . .
H38B H 0.0887 0.8799 0.6532 0.093 Uiso 1 1 calc R U . . .
H38C H 0.1428 0.9916 0.6288 0.093 Uiso 1 1 calc R U . . .
N1 N 0.65850(10) 0.52567(11) 0.60608(9) 0.0324(3) Uani 1 1 d . . . . .
N2 N 0.77504(11) 0.26159(10) 0.65813(9) 0.0328(3) Uani 1 1 d . . . . .
N3 N 0.93435(11) 0.61177(11) 0.30758(9) 0.0329(3) Uani 1 1 d . . . . .
N4 N 1.05062(10) 0.34709(11) 0.36397(9) 0.0327(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 N1 1.4214(19) . ?
B1 C7 1.521(2) . ?
B1 C6 1.577(2) . ?
B2 N3 1.4277(19) . ?
B2 C20 1.526(2) . ?
B2 C21 1.573(2) . ?
C1 C6 1.388(2) . ?
C1 C2 1.390(2) . ?
C1 H1 0.9300 . ?
C2 C3 1.368(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.370(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.388(2) . ?
C4 H4 0.9300 . ?
C5 C6 1.386(2) . ?
C5 H5 0.9300 . ?
C7 C8 1.384(2) . ?
C7 N2 1.3941(17) . ?
C8 C9 1.403(2) . ?
C8 H8 0.9300 . ?
C9 C10 1.374(2) . ?
C9 H9 0.9300 . ?
C10 N2 1.3735(17) . ?
C10 H10 0.9300 . ?
C11 C16 1.3886(18) . ?
C11 N2 1.4064(17) . ?
C11 C12 1.4174(17) . ?
C12 C13 1.3959(19) . ?
C12 N1 1.4091(16) . ?
C13 C14 1.3963(18) . ?
C13 H13 0.9300 . ?
C14 N3 1.4087(17) . ?
C14 C15 1.4111(18) . ?
C15 C16 1.3855(19) . ?
C15 N4 1.4100(17) . ?
C16 H16 0.9300 . ?
C17 N4 1.3730(18) . ?
C17 C18 1.375(2) . ?
C17 H17 0.9300 . ?
C18 C19 1.400(2) . ?
C18 H18 0.9300 . ?
C19 C20 1.3859(19) . ?
C19 H19 0.9300 . ?
C20 N4 1.3945(18) . ?
C21 C22 1.393(2) . ?
C21 C26 1.395(2) . ?
C22 C23 1.389(2) . ?
C22 H22 0.9300 . ?
C23 C24 1.372(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.377(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.387(2) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 N3 1.4752(16) . ?
C27 C28 1.524(2) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.5180(19) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.515(2) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.509(2) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.514(3) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 N1 1.4746(16) . ?
C33 C34 1.525(2) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.535(2) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.525(2) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 C37 1.516(2) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C38 1.518(2) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?

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
N1 B1 C7 116.61(12) . . ?
N1 B1 C6 122.59(13) . . ?
C7 B1 C6 120.79(12) . . ?
N3 B2 C20 116.09(12) . . ?
N3 B2 C21 121.83(13) . . ?
C20 B2 C21 121.98(13) . . ?
C6 C1 C2 121.65(16) . . ?
C6 C1 H1 119.2 . . ?
C2 C1 H1 119.2 . . ?
C3 C2 C1 120.00(18) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 119.53(15) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C3 C4 C5 120.43(16) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C6 C5 C4 121.34(16) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C5 C6 C1 117.05(14) . . ?
C5 C6 B1 120.49(13) . . ?
C1 C6 B1 122.45(13) . . ?
C8 C7 N2 106.47(12) . . ?
C8 C7 B1 133.99(13) . . ?
N2 C7 B1 119.12(12) . . ?
C7 C8 C9 108.41(13) . . ?
C7 C8 H8 125.8 . . ?
C9 C8 H8 125.8 . . ?
C10 C9 C8 107.76(13) . . ?
C10 C9 H9 126.1 . . ?
C8 C9 H9 126.1 . . ?
N2 C10 C9 107.94(13) . . ?
N2 C10 H10 126.0 . . ?
C9 C10 H10 126.0 . . ?
C16 C11 N2 120.77(12) . . ?
C16 C11 C12 119.56(12) . . ?
N2 C11 C12 119.66(11) . . ?
C13 C12 N1 121.76(12) . . ?
C13 C12 C11 117.34(12) . . ?
N1 C12 C11 120.89(12) . . ?
C12 C13 C14 123.89(12) . . ?
C12 C13 H13 118.1 . . ?
C14 C13 H13 118.1 . . ?
C13 C14 N3 121.70(12) . . ?
C13 C14 C15 117.20(12) . . ?
N3 C14 C15 121.05(12) . . ?
C16 C15 N4 120.28(12) . . ?
C16 C15 C14 120.05(12) . . ?
N4 C15 C14 119.62(12) . . ?
C15 C16 C11 121.94(12) . . ?
C15 C16 H16 119.0 . . ?
C11 C16 H16 119.0 . . ?
N4 C17 C18 107.87(13) . . ?
N4 C17 H17 126.1 . . ?
C18 C17 H17 126.1 . . ?
C17 C18 C19 107.87(13) . . ?
C17 C18 H18 126.1 . . ?
C19 C18 H18 126.1 . . ?
C20 C19 C18 108.42(13) . . ?
C20 C19 H19 125.8 . . ?
C18 C19 H19 125.8 . . ?
C19 C20 N4 106.36(12) . . ?
C19 C20 B2 134.40(13) . . ?
N4 C20 B2 119.16(12) . . ?
C22 C21 C26 116.76(13) . . ?
C22 C21 B2 123.84(13) . . ?
C26 C21 B2 119.36(13) . . ?
C23 C22 C21 121.90(15) . . ?
C23 C22 H22 119.0 . . ?
C21 C22 H22 119.0 . . ?
C24 C23 C22 119.90(16) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C25 119.68(15) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C24 C25 C26 120.28(16) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C21 121.45(15) . . ?
C25 C26 H26 119.3 . . ?
C21 C26 H26 119.3 . . ?
N3 C27 C28 114.21(11) . . ?
N3 C27 H27A 108.7 . . ?
C28 C27 H27A 108.7 . . ?
N3 C27 H27B 108.7 . . ?
C28 C27 H27B 108.7 . . ?
H27A C27 H27B 107.6 . . ?
C29 C28 C27 111.57(12) . . ?
C29 C28 H28A 109.3 . . ?
C27 C28 H28A 109.3 . . ?
C29 C28 H28B 109.3 . . ?
C27 C28 H28B 109.3 . . ?
H28A C28 H28B 108.0 . . ?
C30 C29 C28 113.91(13) . . ?
C30 C29 H29A 108.8 . . ?
C28 C29 H29A 108.8 . . ?
C30 C29 H29B 108.8 . . ?
C28 C29 H29B 108.8 . . ?
H29A C29 H29B 107.7 . . ?
C31 C30 C29 114.29(15) . . ?
C31 C30 H30A 108.7 . . ?
C29 C30 H30A 108.7 . . ?
C31 C30 H30B 108.7 . . ?
C29 C30 H30B 108.7 . . ?
H30A C30 H30B 107.6 . . ?
C30 C31 C32 113.74(18) . . ?
C30 C31 H31A 108.8 . . ?
C32 C31 H31A 108.8 . . ?
C30 C31 H31B 108.8 . . ?
C32 C31 H31B 108.8 . . ?
H31A C31 H31B 107.7 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N1 C33 C34 112.69(11) . . ?
N1 C33 H33A 109.1 . . ?
C34 C33 H33A 109.1 . . ?
N1 C33 H33B 109.1 . . ?
C34 C33 H33B 109.1 . . ?
H33A C33 H33B 107.8 . . ?
C33 C34 C35 112.27(13) . . ?
C33 C34 H34A 109.1 . . ?
C35 C34 H34A 109.1 . . ?
C33 C34 H34B 109.1 . . ?
C35 C34 H34B 109.1 . . ?
H34A C34 H34B 107.9 . . ?
C36 C35 C34 114.84(13) . . ?
C36 C35 H35A 108.6 . . ?
C34 C35 H35A 108.6 . . ?
C36 C35 H35B 108.6 . . ?
C34 C35 H35B 108.6 . . ?
H35A C35 H35B 107.5 . . ?
C37 C36 C35 113.78(14) . . ?
C37 C36 H36A 108.8 . . ?
C35 C36 H36A 108.8 . . ?
C37 C36 H36B 108.8 . . ?
C35 C36 H36B 108.8 . . ?
H36A C36 H36B 107.7 . . ?
C36 C37 C38 113.29(16) . . ?
C36 C37 H37A 108.9 . . ?
C38 C37 H37A 108.9 . . ?
C36 C37 H37B 108.9 . . ?
C38 C37 H37B 108.9 . . ?
H37A C37 H37B 107.7 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C12 N1 B1 121.48(12) . . ?
C12 N1 C33 118.19(11) . . ?
B1 N1 C33 120.17(11) . . ?
C10 N2 C7 109.41(11) . . ?
C10 N2 C11 128.86(12) . . ?
C7 N2 C11 121.72(11) . . ?
C14 N3 B2 121.39(11) . . ?
C14 N3 C27 118.13(11) . . ?
B2 N3 C27 120.19(11) . . ?
C17 N4 C20 109.48(12) . . ?
C17 N4 C15 128.71(12) . . ?
C20 N4 C15 121.72(11) . . ?

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
C6 C1 C2 C3 -0.3(3) . . . . ?
C1 C2 C3 C4 0.4(3) . . . . ?
C2 C3 C4 C5 -0.1(3) . . . . ?
C3 C4 C5 C6 -0.4(3) . . . . ?
C4 C5 C6 C1 0.4(3) . . . . ?
C4 C5 C6 B1 179.00(15) . . . . ?
C2 C1 C6 C5 -0.1(3) . . . . ?
C2 C1 C6 B1 -178.65(18) . . . . ?
N1 B1 C6 C5 106.34(17) . . . . ?
C7 B1 C6 C5 -74.72(19) . . . . ?
N1 B1 C6 C1 -75.2(2) . . . . ?
C7 B1 C6 C1 103.76(19) . . . . ?
N1 B1 C7 C8 173.20(15) . . . . ?
C6 B1 C7 C8 -5.8(2) . . . . ?
N1 B1 C7 N2 1.8(2) . . . . ?
C6 B1 C7 N2 -177.18(12) . . . . ?
N2 C7 C8 C9 0.67(17) . . . . ?
B1 C7 C8 C9 -171.48(16) . . . . ?
C7 C8 C9 C10 -0.52(19) . . . . ?
C8 C9 C10 N2 0.15(18) . . . . ?
C16 C11 C12 C13 -0.1(2) . . . . ?
N2 C11 C12 C13 -178.97(12) . . . . ?
C16 C11 C12 N1 178.60(11) . . . . ?
N2 C11 C12 N1 -0.2(2) . . . . ?
N1 C12 C13 C14 -177.96(12) . . . . ?
C11 C12 C13 C14 0.8(2) . . . . ?
C12 C13 C14 N3 176.31(12) . . . . ?
C12 C13 C14 C15 -1.3(2) . . . . ?
C13 C14 C15 C16 1.2(2) . . . . ?
N3 C14 C15 C16 -176.43(12) . . . . ?
C13 C14 C15 N4 178.53(11) . . . . ?
N3 C14 C15 N4 0.9(2) . . . . ?
N4 C15 C16 C11 -177.97(12) . . . . ?
C14 C15 C16 C11 -0.6(2) . . . . ?
N2 C11 C16 C15 178.90(12) . . . . ?
C12 C11 C16 C15 0.1(2) . . . . ?
N4 C17 C18 C19 -0.34(18) . . . . ?
C17 C18 C19 C20 0.27(19) . . . . ?
C18 C19 C20 N4 -0.09(17) . . . . ?
C18 C19 C20 B2 176.44(15) . . . . ?
N3 B2 C20 C19 -173.31(15) . . . . ?
C21 B2 C20 C19 10.2(3) . . . . ?
N3 B2 C20 N4 2.9(2) . . . . ?
C21 B2 C20 N4 -173.58(12) . . . . ?
N3 B2 C21 C22 71.7(2) . . . . ?
C20 B2 C21 C22 -112.05(17) . . . . ?
N3 B2 C21 C26 -105.96(17) . . . . ?
C20 B2 C21 C26 70.30(18) . . . . ?
C26 C21 C22 C23 1.3(2) . . . . ?
B2 C21 C22 C23 -176.41(16) . . . . ?
C21 C22 C23 C24 0.0(3) . . . . ?
C22 C23 C24 C25 -0.7(3) . . . . ?
C23 C24 C25 C26 0.1(3) . . . . ?
C24 C25 C26 C21 1.3(2) . . . . ?
C22 C21 C26 C25 -1.9(2) . . . . ?
B2 C21 C26 C25 175.87(14) . . . . ?
N3 C27 C28 C29 178.48(11) . . . . ?
C27 C28 C29 C30 173.21(13) . . . . ?
C28 C29 C30 C31 -177.78(15) . . . . ?
C29 C30 C31 C32 179.46(16) . . . . ?
N1 C33 C34 C35 178.01(11) . . . . ?
C33 C34 C35 C36 -66.39(17) . . . . ?
C34 C35 C36 C37 -66.92(19) . . . . ?
C35 C36 C37 C38 -179.96(15) . . . . ?
C13 C12 N1 B1 173.54(13) . . . . ?
C11 C12 N1 B1 -5.1(2) . . . . ?
C13 C12 N1 C33 -1.93(19) . . . . ?
C11 C12 N1 C33 179.40(11) . . . . ?
C7 B1 N1 C12 4.22(19) . . . . ?
C6 B1 N1 C12 -176.80(12) . . . . ?
C7 B1 N1 C33 179.60(12) . . . . ?
C6 B1 N1 C33 -1.4(2) . . . . ?
C34 C33 N1 C12 82.67(15) . . . . ?
C34 C33 N1 B1 -92.86(15) . . . . ?
C9 C10 N2 C7 0.27(17) . . . . ?
C9 C10 N2 C11 -179.57(14) . . . . ?
C8 C7 N2 C10 -0.58(16) . . . . ?
B1 C7 N2 C10 172.96(12) . . . . ?
C8 C7 N2 C11 179.27(12) . . . . ?
B1 C7 N2 C11 -7.2(2) . . . . ?
C16 C11 N2 C10 7.5(2) . . . . ?
C12 C11 N2 C10 -173.68(13) . . . . ?
C16 C11 N2 C7 -172.32(12) . . . . ?
C12 C11 N2 C7 6.5(2) . . . . ?
C13 C14 N3 B2 -169.43(13) . . . . ?
C15 C14 N3 B2 8.1(2) . . . . ?
C13 C14 N3 C27 4.41(19) . . . . ?
C15 C14 N3 C27 -178.11(11) . . . . ?
C20 B2 N3 C14 -9.6(2) . . . . ?
C21 B2 N3 C14 166.82(12) . . . . ?
C20 B2 N3 C27 176.64(11) . . . . ?
C21 B2 N3 C27 -6.9(2) . . . . ?
C28 C27 N3 C14 -84.94(15) . . . . ?
C28 C27 N3 B2 88.97(15) . . . . ?
C18 C17 N4 C20 0.29(17) . . . . ?
C18 C17 N4 C15 176.97(14) . . . . ?
C19 C20 N4 C17 -0.12(16) . . . . ?
B2 C20 N4 C17 -177.29(12) . . . . ?
C19 C20 N4 C15 -177.07(12) . . . . ?
B2 C20 N4 C15 5.8(2) . . . . ?
C16 C15 N4 C17 -6.8(2) . . . . ?
C14 C15 N4 C17 175.84(13) . . . . ?
C16 C15 N4 C20 169.51(12) . . . . ?
C14 C15 N4 C20 -7.8(2) . . . . ?

_refine_diff_density_max         0.191
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.075



####################################################################### 
# 
# 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_1_a
_database_code_depnum_ccdc_archive 'CCDC 2142121'
loop_
_audit_author_name
_audit_author_address
'Xuguang Liu'
;Tianjin University of Technology
China
;
_audit_update_record             
;
2022-01-14 deposited with the CCDC.	2022-04-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H20 N2'
_chemical_formula_weight         408.48

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

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   16.1159(3)
_cell_length_b                   7.5077(2)
_cell_length_c                   35.1802(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4256.57(17)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4814
_cell_measurement_theta_min      2.504
_cell_measurement_theta_max      61.445

_exptl_crystal_description       Block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_F_000             1712
_exptl_transmission_factor_min   0.864
_exptl_transmission_factor_max   0.864
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.574
_shelx_estimated_absorpt_T_min   0.894
_shelx_estimated_absorpt_T_max   0.894
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35384
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_av_R_equivalents  0.0713
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.512
_diffrn_reflns_theta_max         68.195
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             3852
_reflns_number_gt                2428
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0757P)²+0.0149P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3852
_refine_ls_number_parameters     289
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0839
_refine_ls_R_factor_gt           0.0506
_refine_ls_wR_factor_ref         0.1459
_refine_ls_wR_factor_gt          0.1247
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.88208(13) 0.3506(3) 0.45440(6) 0.0606(6) Uani 1 1 d . . . . .
H1 H 0.9046 0.3059 0.4320 0.073 Uiso 1 1 calc R U . . .
C2 C 0.92423(16) 0.3278(3) 0.48835(7) 0.0787(7) Uani 1 1 d . . . . .
H2 H 0.9749 0.2686 0.4887 0.094 Uiso 1 1 calc R U . . .
C3 C 0.89090(18) 0.3934(3) 0.52172(7) 0.0879(8) Uani 1 1 d . . . . .
H3 H 0.9190 0.3777 0.5446 0.106 Uiso 1 1 calc R U . . .
C4 C 0.81647(17) 0.4813(3) 0.52114(6) 0.0785(7) Uani 1 1 d . . . . .
H4 H 0.7943 0.5256 0.5436 0.094 Uiso 1 1 calc R U . . .
C5 C 0.77414(14) 0.5046(3) 0.48734(6) 0.0633(6) Uani 1 1 d . . . . .
H5 H 0.7236 0.5645 0.4873 0.076 Uiso 1 1 calc R U . . .
C6 C 0.80644(12) 0.4394(2) 0.45341(5) 0.0516(5) Uani 1 1 d . . . . .
C7 C 0.54951(12) 0.4832(3) 0.38615(6) 0.0611(6) Uani 1 1 d . . . . .
H7 H 0.5086 0.5088 0.3683 0.073 Uiso 1 1 calc R U . . .
C8 C 0.53695(14) 0.4138(3) 0.42139(6) 0.0694(6) Uani 1 1 d . . . . .
H8 H 0.4857 0.3841 0.4318 0.083 Uiso 1 1 calc R U . . .
C9 C 0.61363(13) 0.3944(3) 0.43952(6) 0.0619(6) Uani 1 1 d . . . . .
H9 H 0.6223 0.3488 0.4638 0.074 Uiso 1 1 calc R U . . .
C10 C 0.67446(11) 0.4555(2) 0.41487(5) 0.0491(5) Uani 1 1 d . . . . .
C11 C 0.76318(12) 0.4709(2) 0.41674(5) 0.0481(5) Uani 1 1 d . . . . .
C12 C 0.80512(11) 0.5203(2) 0.38503(5) 0.0478(5) Uani 1 1 d . . . . .
H12 H 0.8628 0.5246 0.3858 0.057 Uiso 1 1 calc R U . . .
C13 C 0.76336(11) 0.5663(2) 0.35033(5) 0.0447(4) Uani 1 1 d . . . . .
C14 C 0.67586(11) 0.5688(2) 0.34927(5) 0.0436(4) Uani 1 1 d . . . . .
C15 C 0.63342(11) 0.6270(2) 0.31747(5) 0.0452(5) Uani 1 1 d . . . . .
H15 H 0.5758 0.6333 0.3177 0.054 Uiso 1 1 calc R U . . .
C16 C 0.67709(11) 0.6759(2) 0.28520(5) 0.0427(4) Uani 1 1 d . . . . .
C17 C 0.76460(10) 0.6682(2) 0.28422(5) 0.0430(4) Uani 1 1 d . . . . .
C18 C 0.80531(11) 0.6158(2) 0.31741(5) 0.0457(5) Uani 1 1 d . . . . .
H18 H 0.8630 0.6139 0.3175 0.055 Uiso 1 1 calc R U . . .
C19 C 0.80736(11) 0.7098(2) 0.24944(5) 0.0468(5) Uani 1 1 d . . . . .
H19 H 0.8650 0.7032 0.2490 0.056 Uiso 1 1 calc R U . . .
C20 C 0.76672(11) 0.7583(2) 0.21730(5) 0.0448(4) Uani 1 1 d . . . . .
C21 C 0.67796(11) 0.7773(2) 0.21861(5) 0.0452(5) Uani 1 1 d . . . . .
C22 C 0.61845(12) 0.8323(2) 0.19297(6) 0.0549(5) Uani 1 1 d . . . . .
H22 H 0.6280 0.8703 0.1682 0.066 Uiso 1 1 calc R U . . .
C23 C 0.54112(12) 0.8206(2) 0.21097(6) 0.0609(6) Uani 1 1 d . . . . .
H23 H 0.4903 0.8493 0.2001 0.073 Uiso 1 1 calc R U . . .
C24 C 0.55267(11) 0.7606(2) 0.24698(6) 0.0573(5) Uani 1 1 d . . . . .
H24 H 0.5113 0.7408 0.2649 0.069 Uiso 1 1 calc R U . . .
C25 C 0.81196(11) 0.7875(2) 0.18101(5) 0.0480(5) Uani 1 1 d . . . . .
C26 C 0.78315(13) 0.7155(3) 0.14692(5) 0.0598(6) Uani 1 1 d . . . . .
H26 H 0.7335 0.6525 0.1466 0.072 Uiso 1 1 calc R U . . .
C27 C 0.82773(15) 0.7370(3) 0.11372(6) 0.0726(6) Uani 1 1 d . . . . .
H27 H 0.8083 0.6870 0.0912 0.087 Uiso 1 1 calc R U . . .
C28 C 0.90059(15) 0.8317(3) 0.11375(7) 0.0787(7) Uani 1 1 d . . . . .
H28 H 0.9301 0.8469 0.0913 0.094 Uiso 1 1 calc R U . . .
C29 C 0.93001(13) 0.9042(3) 0.14712(7) 0.0708(6) Uani 1 1 d . . . . .
H29 H 0.9795 0.9680 0.1472 0.085 Uiso 1 1 calc R U . . .
C30 C 0.88585(11) 0.8822(2) 0.18061(6) 0.0537(5) Uani 1 1 d . . . . .
H30 H 0.9060 0.9315 0.2030 0.064 Uiso 1 1 calc R U . . .
N1 N 0.63355(9) 0.50859(18) 0.38157(4) 0.0487(4) Uani 1 1 d . . . . .
N2 N 0.63647(9) 0.73395(18) 0.25235(4) 0.0456(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
C1 C2 1.384(3) . ?
C1 C6 1.390(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.381(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.369(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.382(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.391(3) . ?
C5 H5 0.9300 . ?
C6 C11 1.485(2) . ?
C7 C8 1.360(3) . ?
C7 N1 1.377(2) . ?
C7 H7 0.9300 . ?
C8 C9 1.398(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.387(2) . ?
C9 H9 0.9300 . ?
C10 N1 1.402(2) . ?
C10 C11 1.436(2) . ?
C11 C12 1.356(2) . ?
C12 C13 1.436(2) . ?
C12 H12 0.9300 . ?
C13 C18 1.392(2) . ?
C13 C14 1.411(2) . ?
C14 C15 1.382(2) . ?
C14 N1 1.400(2) . ?
C15 C16 1.385(2) . ?
C15 H15 0.9300 . ?
C16 N2 1.398(2) . ?
C16 C17 1.412(2) . ?
C17 C18 1.396(2) . ?
C17 C19 1.439(2) . ?
C18 H18 0.9300 . ?
C19 C20 1.356(2) . ?
C19 H19 0.9300 . ?
C20 C21 1.438(2) . ?
C20 C25 1.486(2) . ?
C21 C22 1.380(2) . ?
C21 N2 1.400(2) . ?
C22 C23 1.401(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.357(3) . ?
C23 H23 0.9300 . ?
C24 N2 1.378(2) . ?
C24 H24 0.9300 . ?
C25 C30 1.387(2) . ?
C25 C26 1.395(3) . ?
C26 C27 1.381(3) . ?
C26 H26 0.9300 . ?
C27 C28 1.373(3) . ?
C27 H27 0.9300 . ?
C28 C29 1.378(3) . ?
C28 H28 0.9300 . ?
C29 C30 1.386(3) . ?
C29 H29 0.9300 . ?
C30 H30 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
C2 C1 C6 120.7(2) . . ?
C2 C1 H1 119.6 . . ?
C6 C1 H1 119.6 . . ?
C3 C2 C1 119.9(2) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C4 C3 C2 120.0(2) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 120.4(2) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C6 120.6(2) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C1 C6 C5 118.38(18) . . ?
C1 C6 C11 120.65(18) . . ?
C5 C6 C11 120.91(18) . . ?
C8 C7 N1 107.83(18) . . ?
C8 C7 H7 126.1 . . ?
N1 C7 H7 126.1 . . ?
C7 C8 C9 108.91(19) . . ?
C7 C8 H8 125.5 . . ?
C9 C8 H8 125.5 . . ?
C10 C9 C8 107.78(19) . . ?
C10 C9 H9 126.1 . . ?
C8 C9 H9 126.1 . . ?
C9 C10 N1 106.50(17) . . ?
C9 C10 C11 134.57(19) . . ?
N1 C10 C11 118.93(16) . . ?
C12 C11 C10 118.72(17) . . ?
C12 C11 C6 121.60(18) . . ?
C10 C11 C6 119.64(17) . . ?
C11 C12 C13 122.10(18) . . ?
C11 C12 H12 118.9 . . ?
C13 C12 H12 118.9 . . ?
C18 C13 C14 117.38(16) . . ?
C18 C13 C12 122.95(17) . . ?
C14 C13 C12 119.62(16) . . ?
C15 C14 N1 121.20(16) . . ?
C15 C14 C13 121.36(16) . . ?
N1 C14 C13 117.44(16) . . ?
C14 C15 C16 119.72(16) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C15 C16 N2 121.49(16) . . ?
C15 C16 C17 121.10(16) . . ?
N2 C16 C17 117.42(15) . . ?
C18 C17 C16 117.43(16) . . ?
C18 C17 C19 123.19(16) . . ?
C16 C17 C19 119.36(16) . . ?
C13 C18 C17 122.89(17) . . ?
C13 C18 H18 118.6 . . ?
C17 C18 H18 118.6 . . ?
C20 C19 C17 122.41(17) . . ?
C20 C19 H19 118.8 . . ?
C17 C19 H19 118.8 . . ?
C19 C20 C21 118.69(17) . . ?
C19 C20 C25 121.25(17) . . ?
C21 C20 C25 120.05(16) . . ?
C22 C21 N2 106.95(16) . . ?
C22 C21 C20 134.42(18) . . ?
N2 C21 C20 118.63(15) . . ?
C21 C22 C23 107.70(18) . . ?
C21 C22 H22 126.1 . . ?
C23 C22 H22 126.1 . . ?
C24 C23 C22 108.70(17) . . ?
C24 C23 H23 125.6 . . ?
C22 C23 H23 125.6 . . ?
C23 C24 N2 108.08(17) . . ?
C23 C24 H24 126.0 . . ?
N2 C24 H24 126.0 . . ?
C30 C25 C26 118.39(18) . . ?
C30 C25 C20 120.37(17) . . ?
C26 C25 C20 121.20(18) . . ?
C27 C26 C25 120.6(2) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C28 C27 C26 120.3(2) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C27 C28 C29 120.0(2) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 C30 120.0(2) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 C25 120.70(19) . . ?
C29 C30 H30 119.7 . . ?
C25 C30 H30 119.7 . . ?
C7 N1 C14 128.21(16) . . ?
C7 N1 C10 108.98(15) . . ?
C14 N1 C10 122.74(15) . . ?
C24 N2 C16 128.13(16) . . ?
C24 N2 C21 108.55(15) . . ?
C16 N2 C21 123.32(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
C6 C1 C2 C3 0.2(3) . . . . ?
C1 C2 C3 C4 -0.3(4) . . . . ?
C2 C3 C4 C5 0.2(4) . . . . ?
C3 C4 C5 C6 -0.1(3) . . . . ?
C2 C1 C6 C5 -0.1(3) . . . . ?
C2 C1 C6 C11 177.22(18) . . . . ?
C4 C5 C6 C1 0.0(3) . . . . ?
C4 C5 C6 C11 -177.30(18) . . . . ?
N1 C7 C8 C9 -0.1(2) . . . . ?
C7 C8 C9 C10 0.7(2) . . . . ?
C8 C9 C10 N1 -1.1(2) . . . . ?
C8 C9 C10 C11 179.86(19) . . . . ?
C9 C10 C11 C12 172.9(2) . . . . ?
N1 C10 C11 C12 -6.1(2) . . . . ?
C9 C10 C11 C6 -9.5(3) . . . . ?
N1 C10 C11 C6 171.52(15) . . . . ?
C1 C6 C11 C12 -41.1(3) . . . . ?
C5 C6 C11 C12 136.1(2) . . . . ?
C1 C6 C11 C10 141.32(18) . . . . ?
C5 C6 C11 C10 -41.4(2) . . . . ?
C10 C11 C12 C13 3.2(3) . . . . ?
C6 C11 C12 C13 -174.38(15) . . . . ?
C11 C12 C13 C18 -179.41(16) . . . . ?
C11 C12 C13 C14 3.0(3) . . . . ?
C18 C13 C14 C15 -3.3(2) . . . . ?
C12 C13 C14 C15 174.38(16) . . . . ?
C18 C13 C14 N1 176.16(15) . . . . ?
C12 C13 C14 N1 -6.2(2) . . . . ?
N1 C14 C15 C16 -176.24(15) . . . . ?
C13 C14 C15 C16 3.2(2) . . . . ?
C14 C15 C16 N2 179.44(15) . . . . ?
C14 C15 C16 C17 -0.3(2) . . . . ?
C15 C16 C17 C18 -2.3(2) . . . . ?
N2 C16 C17 C18 177.95(15) . . . . ?
C15 C16 C17 C19 176.27(15) . . . . ?
N2 C16 C17 C19 -3.5(2) . . . . ?
C14 C13 C18 C17 0.6(2) . . . . ?
C12 C13 C18 C17 -177.03(17) . . . . ?
C16 C17 C18 C13 2.1(2) . . . . ?
C19 C17 C18 C13 -176.34(16) . . . . ?
C18 C17 C19 C20 179.12(16) . . . . ?
C16 C17 C19 C20 0.7(2) . . . . ?
C17 C19 C20 C21 3.2(3) . . . . ?
C17 C19 C20 C25 -175.42(15) . . . . ?
C19 C20 C21 C22 175.77(19) . . . . ?
C25 C20 C21 C22 -5.6(3) . . . . ?
C19 C20 C21 N2 -4.0(2) . . . . ?
C25 C20 C21 N2 174.56(15) . . . . ?
N2 C21 C22 C23 -0.6(2) . . . . ?
C20 C21 C22 C23 179.60(19) . . . . ?
C21 C22 C23 C24 0.3(2) . . . . ?
C22 C23 C24 N2 0.2(2) . . . . ?
C19 C20 C25 C30 -44.0(2) . . . . ?
C21 C20 C25 C30 137.44(18) . . . . ?
C19 C20 C25 C26 133.65(19) . . . . ?
C21 C20 C25 C26 -44.9(2) . . . . ?
C30 C25 C26 C27 0.6(3) . . . . ?
C20 C25 C26 C27 -177.08(17) . . . . ?
C25 C26 C27 C28 -0.9(3) . . . . ?
C26 C27 C28 C29 0.7(3) . . . . ?
C27 C28 C29 C30 -0.3(3) . . . . ?
C28 C29 C30 C25 0.0(3) . . . . ?
C26 C25 C30 C29 -0.2(3) . . . . ?
C20 C25 C30 C29 177.53(17) . . . . ?
C8 C7 N1 C14 176.58(17) . . . . ?
C8 C7 N1 C10 -0.6(2) . . . . ?
C15 C14 N1 C7 5.9(3) . . . . ?
C13 C14 N1 C7 -173.58(17) . . . . ?
C15 C14 N1 C10 -177.31(15) . . . . ?
C13 C14 N1 C10 3.2(2) . . . . ?
C9 C10 N1 C7 1.0(2) . . . . ?
C11 C10 N1 C7 -179.73(15) . . . . ?
C9 C10 N1 C14 -176.33(15) . . . . ?
C11 C10 N1 C14 2.9(2) . . . . ?
C23 C24 N2 C16 178.82(17) . . . . ?
C23 C24 N2 C21 -0.5(2) . . . . ?
C15 C16 N2 C24 3.6(3) . . . . ?
C17 C16 N2 C24 -176.65(16) . . . . ?
C15 C16 N2 C21 -177.16(15) . . . . ?
C17 C16 N2 C21 2.6(2) . . . . ?
C22 C21 N2 C24 0.69(19) . . . . ?
C20 C21 N2 C24 -179.46(15) . . . . ?
C22 C21 N2 C16 -178.70(15) . . . . ?
C20 C21 N2 C16 1.2(2) . . . . ?

_refine_diff_density_max         0.124
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.044



####################################################################### 
# 
# 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_1_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1982402'
loop_
_audit_author_name
_audit_author_address
'Xuguang Liu'
;Tianjin University of Technology
China
;
_audit_update_record             
;
2020-02-06 deposited with the CCDC.	2022-04-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H56 B2 N4'
_chemical_formula_weight         662.54

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.4761(2)
_cell_length_b                   32.5624(8)
_cell_length_c                   13.4595(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.109(3)
_cell_angle_gamma                90
_cell_volume                     4136.62(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9260
_cell_measurement_theta_min      4.842
_cell_measurement_theta_max      78.36

_exptl_crystal_description       Block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.064
_exptl_crystal_F_000             1432
_exptl_transmission_factor_min   0.864
_exptl_transmission_factor_max   0.864
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.461
_shelx_estimated_absorpt_T_min   0.905
_shelx_estimated_absorpt_T_max   0.922
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31495
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.714
_diffrn_reflns_theta_max         79.746
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8787
_reflns_number_gt                6679
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.1612P)²+0.5405P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8787
_refine_ls_number_parameters     459
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0966
_refine_ls_R_factor_gt           0.0826
_refine_ls_wR_factor_ref         0.2698
_refine_ls_wR_factor_gt          0.2503
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.098
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.7524(3) 0.80745(7) 0.50939(16) 0.0636(5) Uani 1 1 d . . . . .
B2 B 0.3736(2) 0.60935(7) 0.52713(18) 0.0604(5) Uani 1 1 d . . . . .
C1 C 0.8894(4) 0.82652(10) 0.7109(2) 0.1073(10) Uani 1 1 d . . . . .
H1A H 0.9887 0.8288 0.7317 0.161 Uiso 1 1 calc R U . . .
H1B H 0.8712 0.8007 0.6776 0.161 Uiso 1 1 calc R U . . .
H1C H 0.8361 0.8280 0.7682 0.161 Uiso 1 1 calc R U . . .
C2 C 0.8458(3) 0.86121(8) 0.64037(17) 0.0777(6) Uani 1 1 d . . . . .
C3 C 0.8731(3) 0.90127(9) 0.6695(2) 0.0938(8) Uani 1 1 d . . . . .
H3 H 0.9190 0.9063 0.7324 0.113 Uiso 1 1 calc R U . . .
C4 C 0.8346(4) 0.93407(9) 0.6085(3) 0.1026(9) Uani 1 1 d . . . . .
C5 C 0.7650(4) 0.92596(8) 0.5149(2) 0.0974(8) Uani 1 1 d . . . . .
H5 H 0.7381 0.9477 0.4727 0.117 Uiso 1 1 calc R U . . .
C6 C 0.7353(3) 0.88607(7) 0.48336(18) 0.0813(7) Uani 1 1 d . . . . .
C7 C 0.7766(2) 0.85301(7) 0.54585(15) 0.0689(5) Uani 1 1 d . . . . .
C8 C 0.8667(6) 0.97837(11) 0.6404(4) 0.1522(17) Uani 1 1 d . . . . .
H8A H 0.8422 0.9824 0.7074 0.228 Uiso 1 1 calc R U . . .
H8B H 0.8124 0.9968 0.5963 0.228 Uiso 1 1 calc R U . . .
H8C H 0.9659 0.9838 0.6374 0.228 Uiso 1 1 calc R U . . .
C9 C 0.6580(4) 0.87857(10) 0.3822(2) 0.1091(11) Uani 1 1 d . . . . .
H9A H 0.6255 0.9043 0.3536 0.164 Uiso 1 1 calc R U . . .
H9B H 0.5782 0.8609 0.3891 0.164 Uiso 1 1 calc R U . . .
H9C H 0.7209 0.8657 0.3395 0.164 Uiso 1 1 calc R U . . .
C10 C 0.8524(2) 0.78692(7) 0.44194(15) 0.0652(5) Uani 1 1 d . . . . .
C11 C 0.9726(3) 0.79961(8) 0.39880(17) 0.0783(6) Uani 1 1 d . . . . .
H11 H 1.0132 0.8256 0.4045 0.094 Uiso 1 1 calc R U . . .
C12 C 1.0224(3) 0.76661(8) 0.34530(18) 0.0814(7) Uani 1 1 d . . . . .
H12 H 1.1011 0.7670 0.3087 0.098 Uiso 1 1 calc R U . . .
C13 C 0.9353(2) 0.73376(7) 0.35613(16) 0.0708(5) Uani 1 1 d . . . . .
H13 H 0.9446 0.7077 0.3290 0.085 Uiso 1 1 calc R U . . .
C14 C 0.62402(19) 0.74138(5) 0.50878(13) 0.0552(4) Uani 1 1 d . . . . .
C15 C 0.71915(19) 0.72286(6) 0.44763(13) 0.0558(4) Uani 1 1 d . . . . .
C16 C 0.70481(19) 0.68161(6) 0.42365(14) 0.0568(4) Uani 1 1 d . . . . .
H16 H 0.7687 0.6697 0.3836 0.068 Uiso 1 1 calc R U . . .
C17 C 0.59892(18) 0.65755(5) 0.45717(13) 0.0538(4) Uani 1 1 d . . . . .
C18 C 0.50070(18) 0.67514(5) 0.51776(13) 0.0535(4) Uani 1 1 d . . . . .
C19 C 0.5172(2) 0.71677(6) 0.54120(14) 0.0572(4) Uani 1 1 d . . . . .
H19 H 0.4529 0.7287 0.5808 0.069 Uiso 1 1 calc R U . . .
C20 C 0.6767(2) 0.59225(7) 0.3811(2) 0.0788(6) Uani 1 1 d . . . . .
H20 H 0.7561 0.6016 0.3521 0.095 Uiso 1 1 calc R U . . .
C21 C 0.6278(3) 0.55276(7) 0.3789(2) 0.0864(7) Uani 1 1 d . . . . .
H21 H 0.6687 0.5305 0.3491 0.104 Uiso 1 1 calc R U . . .
C22 C 0.5056(3) 0.55181(6) 0.42926(18) 0.0732(6) Uani 1 1 d . . . . .
H22 H 0.4498 0.5288 0.4381 0.088 Uiso 1 1 calc R U . . .
C23 C 0.4815(2) 0.59088(6) 0.46374(16) 0.0610(4) Uani 1 1 d . . . . .
C24 C 0.2477(2) 0.58327(6) 0.56239(18) 0.0689(5) Uani 1 1 d . . . . .
C25 C 0.2609(3) 0.56276(6) 0.65423(19) 0.0768(6) Uani 1 1 d . . . . .
C26 C 0.1449(4) 0.54110(7) 0.6848(3) 0.0987(9) Uani 1 1 d . . . . .
H26 H 0.1541 0.5275 0.7458 0.118 Uiso 1 1 calc R U . . .
C27 C 0.0168(4) 0.53929(10) 0.6270(3) 0.1115(11) Uani 1 1 d . . . . .
C28 C 0.0072(3) 0.55809(11) 0.5363(3) 0.1121(11) Uani 1 1 d . . . . .
H28 H -0.0774 0.5561 0.4959 0.135 Uiso 1 1 calc R U . . .
C29 C 0.1188(3) 0.58015(8) 0.5013(2) 0.0879(7) Uani 1 1 d . . . . .
C30 C 0.1024(4) 0.60009(12) 0.4002(3) 0.1155(10) Uani 1 1 d . . . . .
H30A H 0.0215 0.5887 0.3618 0.173 Uiso 1 1 calc R U . . .
H30B H 0.1859 0.5952 0.3665 0.173 Uiso 1 1 calc R U . . .
H30C H 0.0894 0.6291 0.4078 0.173 Uiso 1 1 calc R U . . .
C31 C 0.3974(4) 0.56413(9) 0.7181(2) 0.0992(9) Uani 1 1 d . . . . .
H31A H 0.4725 0.5547 0.6806 0.149 Uiso 1 1 calc R U . . .
H31B H 0.3912 0.5468 0.7753 0.149 Uiso 1 1 calc R U . . .
H31C H 0.4164 0.5918 0.7398 0.149 Uiso 1 1 calc R U . . .
C32 C -0.1103(5) 0.51707(15) 0.6629(5) 0.171(2) Uani 1 1 d . . . . .
H32A H -0.0785 0.4973 0.7129 0.256 Uiso 1 1 calc R U . . .
H32B H -0.1610 0.5032 0.6077 0.256 Uiso 1 1 calc R U . . .
H32C H -0.1718 0.5366 0.6907 0.256 Uiso 1 1 calc R U . . .
C33 C 0.5320(3) 0.80063(6) 0.59803(16) 0.0690(5) Uani 1 1 d . . . . .
H33A H 0.5712 0.8251 0.6313 0.083 Uiso 1 1 calc R U . . .
H33B H 0.5122 0.7810 0.6492 0.083 Uiso 1 1 calc R U . . .
C34 C 0.3924(3) 0.81202(9) 0.5377(2) 0.0930(8) Uani 1 1 d . . . . .
H34A H 0.4120 0.8318 0.4869 0.112 Uiso 1 1 calc R U . . .
H34B H 0.3534 0.7877 0.5041 0.112 Uiso 1 1 calc R U . . .
C35 C 0.2845(5) 0.82966(18) 0.6000(4) 0.1555(13) Uani 1 1 d D U . . .
H35A H 0.1946 0.8301 0.5594 0.187 Uiso 1 1 calc R U . . .
H35B H 0.2742 0.8107 0.6545 0.187 Uiso 1 1 calc R U . . .
C36 C 0.3058(9) 0.8686(2) 0.6408(6) 0.216(2) Uani 1 1 d D U . . .
H36A H 0.3924 0.8678 0.6851 0.260 Uiso 1 1 calc R U . . .
H36B H 0.2287 0.8742 0.6817 0.260 Uiso 1 1 calc R U . . .
C37 C 0.3161(9) 0.9036(3) 0.5716(7) 0.225(2) Uani 1 1 d . U . . .
H37A H 0.3919 0.8979 0.5298 0.270 Uiso 1 1 calc R U . . .
H37B H 0.2286 0.9049 0.5284 0.270 Uiso 1 1 calc R U . . .
C38 C 0.3422(9) 0.9448(3) 0.6181(7) 0.242(2) Uani 1 1 d . U . . .
H38A H 0.2639 0.9520 0.6553 0.362 Uiso 1 1 calc R U . . .
H38B H 0.3518 0.9648 0.5669 0.362 Uiso 1 1 calc R U . . .
H38C H 0.4276 0.9439 0.6621 0.362 Uiso 1 1 calc R U . . .
C39 C 0.2976(2) 0.67120(6) 0.62136(15) 0.0610(4) Uani 1 1 d . . . . .
H39A H 0.3544 0.6884 0.6682 0.073 Uiso 1 1 calc R U . . .
H39B H 0.2547 0.6500 0.6593 0.073 Uiso 1 1 calc R U . . .
C40 C 0.1805(2) 0.69728(7) 0.56833(19) 0.0752(6) Uani 1 1 d . . . . .
H40A H 0.2211 0.7225 0.5452 0.090 Uiso 1 1 calc R U . . .
H40B H 0.1386 0.6825 0.5104 0.090 Uiso 1 1 calc R U . . .
C41 C 0.0654(3) 0.70771(10) 0.6363(2) 0.0963(7) Uani 1 1 d . U . . .
H41A H 0.0086 0.7302 0.6071 0.116 Uiso 1 1 calc R U . . .
H41B H 0.1096 0.7170 0.7001 0.116 Uiso 1 1 calc R U . . .
C42 C -0.0322(3) 0.67116(11) 0.6535(2) 0.0960(8) Uani 1 1 d . U . . .
H42A H -0.0730 0.6614 0.5891 0.115 Uiso 1 1 calc R U . . .
H42B H 0.0251 0.6491 0.6841 0.115 Uiso 1 1 calc R U . . .
C43 C -0.1501(4) 0.67998(15) 0.7174(3) 0.1273(13) Uani 1 1 d . . . . .
H43A H -0.1098 0.6900 0.7816 0.153 Uiso 1 1 calc R U . . .
H43B H -0.2088 0.7016 0.6863 0.153 Uiso 1 1 calc R U . . .
C44 C -0.2403(4) 0.64414(18) 0.7337(4) 0.159(2) Uani 1 1 d . . . . .
H44A H -0.2727 0.6322 0.6706 0.239 Uiso 1 1 calc R U . . .
H44B H -0.3204 0.6527 0.7675 0.239 Uiso 1 1 calc R U . . .
H44C H -0.1867 0.6242 0.7737 0.239 Uiso 1 1 calc R U . . .
N1 N 0.63894(18) 0.78296(5) 0.53744(11) 0.0600(4) Uani 1 1 d . . . . .
N2 N 0.83116(17) 0.74616(5) 0.41453(11) 0.0602(4) Uani 1 1 d . . . . .
N3 N 0.39165(16) 0.65157(5) 0.55373(12) 0.0577(4) Uani 1 1 d . . . . .
N4 N 0.58905(16) 0.61557(5) 0.43300(13) 0.0594(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
B1 N1 1.417(3) . ?
B1 C10 1.524(3) . ?
B1 C7 1.573(3) . ?
B2 N3 1.427(3) . ?
B2 C23 1.513(3) . ?
B2 C24 1.572(3) . ?
C1 C2 1.509(4) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.380(3) . ?
C2 C7 1.404(3) . ?
C3 C4 1.377(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.395(5) . ?
C4 C8 1.528(4) . ?
C5 C6 1.387(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.400(3) . ?
C6 C9 1.508(4) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.387(3) . ?
C10 N2 1.388(3) . ?
C11 C12 1.399(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.367(3) . ?
C12 H12 0.9300 . ?
C13 N2 1.375(3) . ?
C13 H13 0.9300 . ?
C14 C19 1.392(2) . ?
C14 C15 1.409(3) . ?
C14 N1 1.411(2) . ?
C15 C16 1.385(3) . ?
C15 N2 1.409(2) . ?
C16 C17 1.380(3) . ?
C16 H16 0.9300 . ?
C17 N4 1.406(2) . ?
C17 C18 1.412(2) . ?
C18 C19 1.398(3) . ?
C18 N3 1.407(2) . ?
C19 H19 0.9300 . ?
C20 N4 1.363(3) . ?
C20 C21 1.366(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.393(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.380(3) . ?
C22 H22 0.9300 . ?
C23 N4 1.390(2) . ?
C24 C25 1.401(3) . ?
C24 C29 1.414(4) . ?
C25 C26 1.399(4) . ?
C25 C31 1.488(4) . ?
C26 C27 1.383(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.362(6) . ?
C27 C32 1.520(4) . ?
C28 C29 1.394(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.503(5) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 N1 1.473(2) . ?
C33 C34 1.535(4) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.494(4) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.389(8) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 C37 1.481(10) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C38 1.491(10) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 N3 1.475(2) . ?
C39 C40 1.524(3) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 C41 1.523(3) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 C42 1.537(5) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 C43 1.497(4) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 C44 1.475(6) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?

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
N1 B1 C10 116.03(18) . . ?
N1 B1 C7 122.72(19) . . ?
C10 B1 C7 121.24(18) . . ?
N3 B2 C23 116.91(17) . . ?
N3 B2 C24 121.45(18) . . ?
C23 B2 C24 121.64(17) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 C7 119.9(2) . . ?
C3 C2 C1 119.7(2) . . ?
C7 C2 C1 120.5(2) . . ?
C4 C3 C2 122.0(3) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
C3 C4 C5 118.1(2) . . ?
C3 C4 C8 122.0(3) . . ?
C5 C4 C8 119.9(3) . . ?
C6 C5 C4 121.3(3) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C5 C6 C7 119.9(2) . . ?
C5 C6 C9 119.8(3) . . ?
C7 C6 C9 120.3(2) . . ?
C6 C7 C2 118.7(2) . . ?
C6 C7 B1 120.85(19) . . ?
C2 C7 B1 120.3(2) . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 N2 106.20(18) . . ?
C11 C10 B1 134.1(2) . . ?
N2 C10 B1 119.65(17) . . ?
C10 C11 C12 108.3(2) . . ?
C10 C11 H11 125.9 . . ?
C12 C11 H11 125.9 . . ?
C13 C12 C11 108.16(19) . . ?
C13 C12 H12 125.9 . . ?
C11 C12 H12 125.9 . . ?
C12 C13 N2 107.6(2) . . ?
C12 C13 H13 126.2 . . ?
N2 C13 H13 126.2 . . ?
C19 C14 C15 117.25(16) . . ?
C19 C14 N1 121.64(16) . . ?
C15 C14 N1 121.09(16) . . ?
C16 C15 N2 120.63(16) . . ?
C16 C15 C14 119.77(16) . . ?
N2 C15 C14 119.56(16) . . ?
C17 C16 C15 122.23(17) . . ?
C17 C16 H16 118.9 . . ?
C15 C16 H16 118.9 . . ?
C16 C17 N4 120.76(16) . . ?
C16 C17 C18 119.63(16) . . ?
N4 C17 C18 119.60(16) . . ?
C19 C18 N3 121.47(16) . . ?
C19 C18 C17 117.23(16) . . ?
N3 C18 C17 121.30(16) . . ?
C14 C19 C18 123.89(17) . . ?
C14 C19 H19 118.1 . . ?
C18 C19 H19 118.1 . . ?
N4 C20 C21 108.3(2) . . ?
N4 C20 H20 125.8 . . ?
C21 C20 H20 125.8 . . ?
C20 C21 C22 107.8(2) . . ?
C20 C21 H21 126.1 . . ?
C22 C21 H21 126.1 . . ?
C23 C22 C21 108.2(2) . . ?
C23 C22 H22 125.9 . . ?
C21 C22 H22 125.9 . . ?
C22 C23 N4 106.58(18) . . ?
C22 C23 B2 134.14(19) . . ?
N4 C23 B2 119.21(16) . . ?
C25 C24 C29 118.9(2) . . ?
C25 C24 B2 120.9(2) . . ?
C29 C24 B2 120.2(2) . . ?
C24 C25 C26 119.3(3) . . ?
C24 C25 C31 120.1(2) . . ?
C26 C25 C31 120.7(3) . . ?
C27 C26 C25 122.0(3) . . ?
C27 C26 H26 119.0 . . ?
C25 C26 H26 119.0 . . ?
C28 C27 C26 118.1(3) . . ?
C28 C27 C32 120.5(4) . . ?
C26 C27 C32 121.5(4) . . ?
C27 C28 C29 122.8(3) . . ?
C27 C28 H28 118.6 . . ?
C29 C28 H28 118.6 . . ?
C28 C29 C24 118.8(3) . . ?
C28 C29 C30 120.5(3) . . ?
C24 C29 C30 120.6(2) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C25 C31 H31A 109.5 . . ?
C25 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C25 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N1 C33 C34 113.85(19) . . ?
N1 C33 H33A 108.8 . . ?
C34 C33 H33A 108.8 . . ?
N1 C33 H33B 108.8 . . ?
C34 C33 H33B 108.8 . . ?
H33A C33 H33B 107.7 . . ?
C35 C34 C33 113.4(3) . . ?
C35 C34 H34A 108.9 . . ?
C33 C34 H34A 108.9 . . ?
C35 C34 H34B 108.9 . . ?
C33 C34 H34B 108.9 . . ?
H34A C34 H34B 107.7 . . ?
C36 C35 C34 119.3(6) . . ?
C36 C35 H35A 107.5 . . ?
C34 C35 H35A 107.5 . . ?
C36 C35 H35B 107.5 . . ?
C34 C35 H35B 107.5 . . ?
H35A C35 H35B 107.0 . . ?
C35 C36 C37 117.9(7) . . ?
C35 C36 H36A 107.8 . . ?
C37 C36 H36A 107.8 . . ?
C35 C36 H36B 107.8 . . ?
C37 C36 H36B 107.8 . . ?
H36A C36 H36B 107.2 . . ?
C38 C37 C36 116.5(8) . . ?
C38 C37 H37A 108.2 . . ?
C36 C37 H37A 108.2 . . ?
C38 C37 H37B 108.2 . . ?
C36 C37 H37B 108.2 . . ?
H37A C37 H37B 107.3 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N3 C39 C40 114.04(17) . . ?
N3 C39 H39A 108.7 . . ?
C40 C39 H39A 108.7 . . ?
N3 C39 H39B 108.7 . . ?
C40 C39 H39B 108.7 . . ?
H39A C39 H39B 107.6 . . ?
C41 C40 C39 112.0(2) . . ?
C41 C40 H40A 109.2 . . ?
C39 C40 H40A 109.2 . . ?
C41 C40 H40B 109.2 . . ?
C39 C40 H40B 109.2 . . ?
H40A C40 H40B 107.9 . . ?
C40 C41 C42 113.0(2) . . ?
C40 C41 H41A 109.0 . . ?
C42 C41 H41A 109.0 . . ?
C40 C41 H41B 109.0 . . ?
C42 C41 H41B 109.0 . . ?
H41A C41 H41B 107.8 . . ?
C43 C42 C41 115.3(3) . . ?
C43 C42 H42A 108.4 . . ?
C41 C42 H42A 108.4 . . ?
C43 C42 H42B 108.4 . . ?
C41 C42 H42B 108.4 . . ?
H42A C42 H42B 107.5 . . ?
C44 C43 C42 114.0(4) . . ?
C44 C43 H43A 108.8 . . ?
C42 C43 H43A 108.8 . . ?
C44 C43 H43B 108.8 . . ?
C42 C43 H43B 108.8 . . ?
H43A C43 H43B 107.7 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C14 N1 B1 121.81(17) . . ?
C14 N1 C33 117.97(15) . . ?
B1 N1 C33 120.22(17) . . ?
C13 N2 C10 109.77(16) . . ?
C13 N2 C15 128.42(17) . . ?
C10 N2 C15 121.78(16) . . ?
C18 N3 B2 120.95(16) . . ?
C18 N3 C39 118.59(15) . . ?
B2 N3 C39 120.45(16) . . ?
C20 N4 C23 109.07(17) . . ?
C20 N4 C17 128.99(17) . . ?
C23 N4 C17 121.93(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
C7 C2 C3 C4 -0.1(4) . . . . ?
C1 C2 C3 C4 -179.4(3) . . . . ?
C2 C3 C4 C5 0.4(5) . . . . ?
C2 C3 C4 C8 -179.1(3) . . . . ?
C3 C4 C5 C6 -0.1(5) . . . . ?
C8 C4 C5 C6 179.5(3) . . . . ?
C4 C5 C6 C7 -0.6(5) . . . . ?
C4 C5 C6 C9 179.1(3) . . . . ?
C5 C6 C7 C2 0.9(4) . . . . ?
C9 C6 C7 C2 -178.7(3) . . . . ?
C5 C6 C7 B1 -176.3(2) . . . . ?
C9 C6 C7 B1 4.1(4) . . . . ?
C3 C2 C7 C6 -0.6(4) . . . . ?
C1 C2 C7 C6 178.7(3) . . . . ?
C3 C2 C7 B1 176.6(2) . . . . ?
C1 C2 C7 B1 -4.0(4) . . . . ?
N1 B1 C7 C6 -101.0(3) . . . . ?
C10 B1 C7 C6 79.7(3) . . . . ?
N1 B1 C7 C2 81.8(3) . . . . ?
C10 B1 C7 C2 -97.5(3) . . . . ?
N1 B1 C10 C11 -180.0(2) . . . . ?
C7 B1 C10 C11 -0.6(4) . . . . ?
N1 B1 C10 N2 -1.9(3) . . . . ?
C7 B1 C10 N2 177.40(19) . . . . ?
N2 C10 C11 C12 0.4(3) . . . . ?
B1 C10 C11 C12 178.6(2) . . . . ?
C10 C11 C12 C13 -0.7(3) . . . . ?
C11 C12 C13 N2 0.8(3) . . . . ?
C19 C14 C15 C16 -1.0(3) . . . . ?
N1 C14 C15 C16 177.71(17) . . . . ?
C19 C14 C15 N2 -178.62(16) . . . . ?
N1 C14 C15 N2 0.1(3) . . . . ?
N2 C15 C16 C17 178.07(17) . . . . ?
C14 C15 C16 C17 0.4(3) . . . . ?
C15 C16 C17 N4 -178.76(17) . . . . ?
C15 C16 C17 C18 0.2(3) . . . . ?
C16 C17 C18 C19 -0.3(3) . . . . ?
N4 C17 C18 C19 178.68(16) . . . . ?
C16 C17 C18 N3 -179.72(16) . . . . ?
N4 C17 C18 N3 -0.7(3) . . . . ?
C15 C14 C19 C18 0.9(3) . . . . ?
N1 C14 C19 C18 -177.76(17) . . . . ?
N3 C18 C19 C14 179.15(17) . . . . ?
C17 C18 C19 C14 -0.3(3) . . . . ?
N4 C20 C21 C22 1.0(3) . . . . ?
C20 C21 C22 C23 -1.0(3) . . . . ?
C21 C22 C23 N4 0.6(3) . . . . ?
C21 C22 C23 B2 -176.1(2) . . . . ?
N3 B2 C23 C22 174.9(2) . . . . ?
C24 B2 C23 C22 -4.9(4) . . . . ?
N3 B2 C23 N4 -1.4(3) . . . . ?
C24 B2 C23 N4 178.72(18) . . . . ?
N3 B2 C24 C25 -87.7(3) . . . . ?
C23 B2 C24 C25 92.1(3) . . . . ?
N3 B2 C24 C29 92.4(3) . . . . ?
C23 B2 C24 C29 -87.8(3) . . . . ?
C29 C24 C25 C26 -2.5(3) . . . . ?
B2 C24 C25 C26 177.6(2) . . . . ?
C29 C24 C25 C31 177.5(2) . . . . ?
B2 C24 C25 C31 -2.4(3) . . . . ?
C24 C25 C26 C27 0.0(4) . . . . ?
C31 C25 C26 C27 180.0(3) . . . . ?
C25 C26 C27 C28 2.5(4) . . . . ?
C25 C26 C27 C32 -177.6(3) . . . . ?
C26 C27 C28 C29 -2.4(5) . . . . ?
C32 C27 C28 C29 177.6(3) . . . . ?
C27 C28 C29 C24 -0.1(5) . . . . ?
C27 C28 C29 C30 179.7(3) . . . . ?
C25 C24 C29 C28 2.5(4) . . . . ?
B2 C24 C29 C28 -177.6(2) . . . . ?
C25 C24 C29 C30 -177.2(3) . . . . ?
B2 C24 C29 C30 2.7(4) . . . . ?
N1 C33 C34 C35 179.6(3) . . . . ?
C33 C34 C35 C36 70.1(6) . . . . ?
C34 C35 C36 C37 61.0(9) . . . . ?
C35 C36 C37 C38 -178.7(7) . . . . ?
N3 C39 C40 C41 165.3(2) . . . . ?
C39 C40 C41 C42 -74.7(3) . . . . ?
C40 C41 C42 C43 -178.3(2) . . . . ?
C41 C42 C43 C44 -179.1(3) . . . . ?
C19 C14 N1 B1 176.26(18) . . . . ?
C15 C14 N1 B1 -2.4(3) . . . . ?
C19 C14 N1 C33 -3.8(3) . . . . ?
C15 C14 N1 C33 177.54(17) . . . . ?
C10 B1 N1 C14 3.2(3) . . . . ?
C7 B1 N1 C14 -176.14(18) . . . . ?
C10 B1 N1 C33 -176.71(18) . . . . ?
C7 B1 N1 C33 4.0(3) . . . . ?
C34 C33 N1 C14 -78.4(2) . . . . ?
C34 C33 N1 B1 101.6(2) . . . . ?
C12 C13 N2 C10 -0.6(3) . . . . ?
C12 C13 N2 C15 -178.6(2) . . . . ?
C11 C10 N2 C13 0.1(2) . . . . ?
B1 C10 N2 C13 -178.42(19) . . . . ?
C11 C10 N2 C15 178.35(18) . . . . ?
B1 C10 N2 C15 -0.2(3) . . . . ?
C16 C15 N2 C13 1.4(3) . . . . ?
C14 C15 N2 C13 179.05(18) . . . . ?
C16 C15 N2 C10 -176.46(18) . . . . ?
C14 C15 N2 C10 1.2(3) . . . . ?
C19 C18 N3 B2 178.33(18) . . . . ?
C17 C18 N3 B2 -2.3(3) . . . . ?
C19 C18 N3 C39 -2.9(3) . . . . ?
C17 C18 N3 C39 176.53(16) . . . . ?
C23 B2 N3 C18 3.3(3) . . . . ?
C24 B2 N3 C18 -176.89(18) . . . . ?
C23 B2 N3 C39 -175.52(17) . . . . ?
C24 B2 N3 C39 4.3(3) . . . . ?
C40 C39 N3 C18 80.4(2) . . . . ?
C40 C39 N3 B2 -100.8(2) . . . . ?
C21 C20 N4 C23 -0.6(3) . . . . ?
C21 C20 N4 C17 178.0(2) . . . . ?
C22 C23 N4 C20 0.0(2) . . . . ?
B2 C23 N4 C20 177.28(19) . . . . ?
C22 C23 N4 C17 -178.75(18) . . . . ?
B2 C23 N4 C17 -1.5(3) . . . . ?
C16 C17 N4 C20 3.1(3) . . . . ?
C18 C17 N4 C20 -175.9(2) . . . . ?
C16 C17 N4 C23 -178.41(17) . . . . ?
C18 C17 N4 C23 2.6(3) . . . . ?

_refine_diff_density_max         0.481
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.059



