# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_m20170601b1
_database_code_depnum_ccdc_archive 'CCDC 1817703'
_audit_update_record             
;
2018-01-17 deposited with the CCDC.
2018-08-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H20 B2 N2 S2'
_chemical_formula_weight         470.20

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pna2(1)

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

_cell_length_a                   11.9322(5)
_cell_length_b                   12.5611(4)
_cell_length_c                   30.2148(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4528.6(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    15844
_cell_measurement_theta_min      1.7410
_cell_measurement_theta_max      30.0910

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1952
_exptl_absorpt_coefficient_mu    0.256
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.9505
_exptl_absorpt_correction_T_max  0.9650
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  multilayer
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 5.814
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            46798
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_sigmaI/netI    0.0575
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         1.76
_diffrn_reflns_theta_max         30.97
_reflns_number_total             11672
_reflns_number_gt                9507
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b42'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b42'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0547P)²+0.4301P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    CONSTR
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(2)
_refine_ls_number_reflns         11672
_refine_ls_number_parameters     614
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0468
_refine_ls_wR_factor_ref         0.1120
_refine_ls_wR_factor_gt          0.1058
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.004
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.34020(5) 0.69488(5) 0.32885(2) 0.03295(14) Uani 1 1 d . . .
S2 S 0.55144(6) 1.27340(5) 0.32677(2) 0.03136(14) Uani 1 1 d . . .
S3 S 0.41578(6) 0.29353(6) 0.89430(2) 0.03992(17) Uani 1 1 d . . .
S4 S 0.20258(6) -0.28187(5) 0.904489(19) 0.03271(15) Uani 1 1 d . . .
N1 N 0.61942(17) 0.80492(14) 0.23849(6) 0.0218(4) Uani 1 1 d . . .
N2 N 0.67519(15) 1.02773(14) 0.22873(6) 0.0204(4) Uani 1 1 d . . .
N3 N 0.13732(17) 0.19335(15) 0.98665(6) 0.0232(4) Uani 1 1 d . . .
N4 N 0.07863(16) -0.02768(14) 0.99840(6) 0.0216(4) Uani 1 1 d . . .
B1 B 0.5926(2) 0.6945(2) 0.24030(9) 0.0236(6) Uani 1 1 d . . .
B2 B 0.7235(2) 1.1321(2) 0.22757(8) 0.0231(5) Uani 1 1 d . . .
B3 B 0.1665(2) 0.3044(2) 0.98419(9) 0.0245(6) Uani 1 1 d . . .
B4 B 0.0294(2) -0.13111(19) 1.00046(8) 0.0219(5) Uani 1 1 d . . .
C1 C 0.6563(2) 0.61009(17) 0.21107(7) 0.0219(5) Uani 1 1 d . . .
C2 C 0.7737(2) 0.59754(19) 0.21188(8) 0.0277(5) Uani 1 1 d . . .
H2 H 0.8172 0.6417 0.2308 0.033 Uiso 1 1 calc R . .
C3 C 0.8271(2) 0.5223(2) 0.18579(9) 0.0347(6) Uani 1 1 d . . .
H3 H 0.9061 0.5142 0.1874 0.042 Uiso 1 1 calc R . .
C4 C 0.7656(3) 0.45915(19) 0.15746(9) 0.0383(6) Uani 1 1 d . . .
H4 H 0.8025 0.4096 0.1387 0.046 Uiso 1 1 calc R . .
C5 C 0.6507(3) 0.46801(18) 0.15644(8) 0.0357(6) Uani 1 1 d . . .
H5 H 0.6082 0.4238 0.1372 0.043 Uiso 1 1 calc R . .
C6 C 0.5965(2) 0.54171(18) 0.18349(8) 0.0293(5) Uani 1 1 d . . .
H6 H 0.5170 0.5454 0.1831 0.035 Uiso 1 1 calc R . .
C7 C 0.4967(2) 0.66374(18) 0.27080(7) 0.0246(5) Uani 1 1 d . . .
C8 C 0.4485(2) 0.56098(19) 0.28081(8) 0.0306(5) Uani 1 1 d . . .
H8 H 0.4726 0.4964 0.2675 0.037 Uiso 1 1 calc R . .
C9 C 0.3651(2) 0.5663(2) 0.31126(9) 0.0360(6) Uani 1 1 d . . .
H9 H 0.3250 0.5061 0.3217 0.043 Uiso 1 1 calc R . .
C10 C 0.4463(2) 0.74389(18) 0.29502(8) 0.0243(5) Uani 1 1 d . . .
C11 C 0.4794(2) 0.85351(18) 0.29344(7) 0.0232(5) Uani 1 1 d . . .
C12 C 0.4298(2) 0.93174(19) 0.32057(7) 0.0277(5) Uani 1 1 d . . .
H12 H 0.3695 0.9128 0.3395 0.033 Uiso 1 1 calc R . .
C13 C 0.4672(2) 1.03412(19) 0.31990(7) 0.0275(5) Uani 1 1 d . . .
H13 H 0.4346 1.0848 0.3394 0.033 Uiso 1 1 calc R . .
C14 C 0.5533(2) 1.06652(18) 0.29091(7) 0.0231(5) Uani 1 1 d . . .
C15 C 0.59864(19) 0.99354(17) 0.26086(7) 0.0202(4) Uani 1 1 d . . .
C16 C 0.56581(19) 0.88320(17) 0.26392(7) 0.0213(4) Uani 1 1 d . . .
C17 C 0.7174(2) 0.84243(19) 0.21300(8) 0.0275(5) Uani 1 1 d . . .
H17A H 0.7338 0.7912 0.1890 0.033 Uiso 1 1 calc R . .
H17B H 0.7837 0.8456 0.2327 0.033 Uiso 1 1 calc R . .
C18 C 0.6968(2) 0.94937(17) 0.19368(8) 0.0257(5) Uani 1 1 d . . .
H18A H 0.7629 0.9717 0.1762 0.031 Uiso 1 1 calc R . .
H18B H 0.6315 0.9460 0.1735 0.031 Uiso 1 1 calc R . .
C19 C 0.5975(2) 1.17350(17) 0.29128(7) 0.0230(5) Uani 1 1 d . . .
C20 C 0.6827(2) 1.20801(18) 0.26367(8) 0.0243(5) Uani 1 1 d . . .
C21 C 0.7089(2) 1.31800(18) 0.27174(8) 0.0292(5) Uani 1 1 d . . .
H21 H 0.7641 1.3564 0.2557 0.035 Uiso 1 1 calc R . .
C22 C 0.6463(2) 1.36128(19) 0.30481(8) 0.0338(6) Uani 1 1 d . . .
H22 H 0.6543 1.4327 0.3147 0.041 Uiso 1 1 calc R . .
C23 C 0.80728(19) 1.16951(16) 0.19062(7) 0.0218(4) Uani 1 1 d . . .
C24 C 0.9084(2) 1.21752(19) 0.20339(8) 0.0276(5) Uani 1 1 d . . .
H24 H 0.9271 1.2215 0.2339 0.033 Uiso 1 1 calc R . .
C25 C 0.9820(3) 1.2595(2) 0.17204(9) 0.0324(6) Uani 1 1 d . . .
H25 H 1.0498 1.2917 0.1816 0.039 Uiso 1 1 calc R . .
C26 C 0.9582(2) 1.25500(19) 0.12761(9) 0.0294(6) Uani 1 1 d . . .
H26 H 1.0084 1.2844 0.1065 0.035 Uiso 1 1 calc R . .
C27 C 0.8591(2) 1.20663(17) 0.11419(7) 0.0254(5) Uani 1 1 d . . .
H27 H 0.8417 1.2025 0.0836 0.030 Uiso 1 1 calc R . .
C28 C 0.7857(2) 1.16446(17) 0.14486(7) 0.0228(5) Uani 1 1 d . . .
H28 H 0.7188 1.1312 0.1348 0.027 Uiso 1 1 calc R . .
C29 C 0.1043(2) 0.38961(17) 1.01352(7) 0.0252(5) Uani 1 1 d . . .
C30 C -0.0124(2) 0.40341(18) 1.01409(8) 0.0298(5) Uani 1 1 d . . .
H30 H -0.0576 0.3610 0.9952 0.036 Uiso 1 1 calc R . .
C31 C -0.0632(2) 0.4772(2) 1.04150(9) 0.0381(6) Uani 1 1 d . . .
H31 H -0.1424 0.4851 1.0412 0.046 Uiso 1 1 calc R . .
C32 C 0.0014(3) 0.53960(19) 1.06944(9) 0.0410(7) Uani 1 1 d . . .
H32 H -0.0334 0.5890 1.0889 0.049 Uiso 1 1 calc R . .
C33 C 0.1155(3) 0.5296(2) 1.06890(9) 0.0399(7) Uani 1 1 d . . .
H33 H 0.1599 0.5731 1.0877 0.048 Uiso 1 1 calc R . .
C34 C 0.1671(2) 0.45658(18) 1.04106(8) 0.0304(5) Uani 1 1 d . . .
H34 H 0.2466 0.4519 1.0407 0.036 Uiso 1 1 calc R . .
C35 C 0.2616(2) 0.33233(19) 0.95262(8) 0.0273(5) Uani 1 1 d . . .
C36 C 0.3133(2) 0.4320(2) 0.94196(9) 0.0348(6) Uani 1 1 d . . .
H36 H 0.2916 0.4977 0.9550 0.042 Uiso 1 1 calc R . .
C37 C 0.3961(2) 0.4234(2) 0.91147(9) 0.0410(7) Uani 1 1 d . . .
H37 H 0.4385 0.4820 0.9008 0.049 Uiso 1 1 calc R . .
C38 C 0.3096(2) 0.2497(2) 0.92871(9) 0.0267(6) Uani 1 1 d . . .
C39 C 0.2752(2) 0.13969(19) 0.93175(7) 0.0255(5) Uani 1 1 d . . .
C40 C 0.3236(2) 0.06008(19) 0.90520(8) 0.0291(5) Uani 1 1 d . . .
H40 H 0.3838 0.0780 0.8860 0.035 Uiso 1 1 calc R . .
C41 C 0.2858(2) -0.04222(18) 0.90644(8) 0.0270(5) Uani 1 1 d . . .
H41 H 0.3177 -0.0939 0.8872 0.032 Uiso 1 1 calc R . .
C42 C 0.1995(2) -0.07229(18) 0.93606(7) 0.0239(5) Uani 1 1 d . . .
C43 C 0.15536(19) 0.00483(16) 0.96568(7) 0.0214(4) Uani 1 1 d . . .
C44 C 0.18867(19) 0.11294(17) 0.96179(7) 0.0216(4) Uani 1 1 d . . .
C45 C 0.0394(2) 0.15904(19) 1.01284(8) 0.0287(5) Uani 1 1 d . . .
H45A H -0.0275 0.1560 0.9935 0.034 Uiso 1 1 calc R . .
H45B H 0.0248 0.2116 1.0365 0.034 Uiso 1 1 calc R . .
C46 C 0.0592(2) 0.05273(18) 1.03285(8) 0.0279(5) Uani 1 1 d . . .
H46A H 0.1252 0.0562 1.0527 0.033 Uiso 1 1 calc R . .
H46B H -0.0066 0.0320 1.0508 0.033 Uiso 1 1 calc R . .
C47 C 0.1552(2) -0.17811(18) 0.93745(7) 0.0241(5) Uani 1 1 d . . .
C48 C 0.0697(2) -0.21046(18) 0.96544(7) 0.0244(5) Uani 1 1 d . . .
C49 C 0.0443(2) -0.32095(19) 0.95942(8) 0.0314(6) Uani 1 1 d . . .
H49 H -0.0119 -0.3572 0.9758 0.038 Uiso 1 1 calc R . .
C50 C 0.1079(2) -0.36850(19) 0.92825(8) 0.0338(6) Uani 1 1 d . . .
H50 H 0.1013 -0.4414 0.9203 0.041 Uiso 1 1 calc R . .
C51 C -0.0544(2) -0.16775(16) 1.03792(7) 0.0224(5) Uani 1 1 d . . .
C52 C -0.1541(2) -0.2194(2) 1.02516(8) 0.0293(5) Uani 1 1 d . . .
H52 H -0.1728 -0.2237 0.9946 0.035 Uiso 1 1 calc R . .
C53 C -0.2250(2) -0.2638(2) 1.05601(10) 0.0335(6) Uani 1 1 d . . .
H53 H -0.2924 -0.2971 1.0465 0.040 Uiso 1 1 calc R . .
C54 C -0.1994(2) -0.2603(2) 1.10055(10) 0.0317(6) Uani 1 1 d . . .
H54 H -0.2478 -0.2929 1.1215 0.038 Uiso 1 1 calc R . .
C55 C -0.1026(2) -0.20912(18) 1.11464(8) 0.0266(5) Uani 1 1 d . . .
H55 H -0.0849 -0.2057 1.1453 0.032 Uiso 1 1 calc R . .
C56 C -0.0316(2) -0.16277(18) 1.08336(8) 0.0254(5) Uani 1 1 d . . .
H56 H 0.0339 -0.1269 1.0932 0.030 Uiso 1 1 calc R . .


_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
S1 C9 1.726(3) . ?
S1 C10 1.740(3) . ?
S2 C22 1.715(3) . ?
S2 C19 1.740(2) . ?
S3 C37 1.728(3) . ?
S3 C38 1.729(3) . ?
S4 C50 1.725(3) . ?
S4 C47 1.735(2) . ?
N1 C16 1.402(3) . ?
N1 B1 1.424(3) . ?
N1 C17 1.477(3) . ?
N2 C15 1.401(3) . ?
N2 B2 1.432(3) . ?
N2 C18 1.468(3) . ?
N3 C44 1.400(3) . ?
N3 B3 1.439(3) . ?
N3 C45 1.475(3) . ?
N4 C43 1.408(3) . ?
N4 B4 1.427(3) . ?
N4 C46 1.469(3) . ?
B1 C7 1.519(4) . ?
B1 C1 1.576(4) . ?
B2 C20 1.528(3) . ?
B2 C23 1.571(3) . ?
B3 C35 1.523(4) . ?
B3 C29 1.576(4) . ?
B4 C48 1.531(3) . ?
B4 C51 1.579(3) . ?
C1 C6 1.393(3) . ?
C1 C2 1.410(3) . ?
C2 C3 1.386(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.378(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.376(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.394(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C10 1.382(3) . ?
C7 C8 1.445(3) . ?
C8 C9 1.356(4) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.433(3) . ?
C11 C12 1.410(3) . ?
C11 C16 1.413(3) . ?
C12 C13 1.361(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.410(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.399(3) . ?
C14 C19 1.444(3) . ?
C15 C16 1.443(3) . ?
C17 C18 1.485(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.385(3) . ?
C20 C21 1.437(3) . ?
C21 C22 1.361(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.403(3) . ?
C23 C28 1.408(3) . ?
C24 C25 1.395(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.373(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.390(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.381(3) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C34 1.401(3) . ?
C29 C30 1.403(4) . ?
C30 C31 1.383(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.386(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.367(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.389(4) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C38 1.388(4) . ?
C35 C36 1.433(3) . ?
C36 C37 1.356(4) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C39 1.445(3) . ?
C39 C40 1.406(3) . ?
C39 C44 1.415(3) . ?
C40 C41 1.362(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.416(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.420(3) . ?
C42 C47 1.431(3) . ?
C43 C44 1.420(3) . ?
C45 C46 1.485(3) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.386(3) . ?
C48 C49 1.432(3) . ?
C49 C50 1.349(4) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C56 1.401(3) . ?
C51 C52 1.408(3) . ?
C52 C53 1.377(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.381(4) . ?
C53 H53 0.9500 . ?
C54 C55 1.388(4) . ?
C54 H54 0.9500 . ?
C55 C56 1.397(3) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C9 S1 C10 91.40(12) . . ?
C22 S2 C19 90.99(12) . . ?
C37 S3 C38 91.17(13) . . ?
C50 S4 C47 91.24(12) . . ?
C16 N1 B1 124.01(19) . . ?
C16 N1 C17 115.03(18) . . ?
B1 N1 C17 120.55(19) . . ?
C15 N2 B2 124.05(19) . . ?
C15 N2 C18 114.12(17) . . ?
B2 N2 C18 121.69(19) . . ?
C44 N3 B3 124.4(2) . . ?
C44 N3 C45 115.06(18) . . ?
B3 N3 C45 120.2(2) . . ?
C43 N4 B4 124.21(18) . . ?
C43 N4 C46 113.62(17) . . ?
B4 N4 C46 122.03(19) . . ?
N1 B1 C7 116.1(2) . . ?
N1 B1 C1 121.7(2) . . ?
C7 B1 C1 122.1(2) . . ?
N2 B2 C20 115.2(2) . . ?
N2 B2 C23 123.2(2) . . ?
C20 B2 C23 121.5(2) . . ?
N3 B3 C35 115.9(2) . . ?
N3 B3 C29 121.0(2) . . ?
C35 B3 C29 123.1(2) . . ?
N4 B4 C48 115.7(2) . . ?
N4 B4 C51 123.87(19) . . ?
C48 B4 C51 120.3(2) . . ?
C6 C1 C2 116.8(2) . . ?
C6 C1 B1 120.2(2) . . ?
C2 C1 B1 123.0(2) . . ?
C3 C2 C1 121.5(2) . . ?
C3 C2 H2 119.2 . . ?
C1 C2 H2 119.2 . . ?
C4 C3 C2 120.1(2) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C5 C4 C3 119.8(2) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 120.2(2) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C1 C6 C5 121.5(2) . . ?
C1 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
C10 C7 C8 111.5(2) . . ?
C10 C7 B1 117.6(2) . . ?
C8 C7 B1 130.9(2) . . ?
C9 C8 C7 112.9(2) . . ?
C9 C8 H8 123.5 . . ?
C7 C8 H8 123.5 . . ?
C8 C9 S1 112.45(19) . . ?
C8 C9 H9 123.8 . . ?
S1 C9 H9 123.8 . . ?
C7 C10 C11 124.2(2) . . ?
C7 C10 S1 111.71(17) . . ?
C11 C10 S1 124.06(19) . . ?
C12 C11 C16 119.3(2) . . ?
C12 C11 C10 122.3(2) . . ?
C16 C11 C10 118.4(2) . . ?
C13 C12 C11 120.8(2) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C14 121.4(2) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 H13 119.3 . . ?
C15 C14 C13 119.7(2) . . ?
C15 C14 C19 118.3(2) . . ?
C13 C14 C19 122.0(2) . . ?
C14 C15 N2 120.08(19) . . ?
C14 C15 C16 118.9(2) . . ?
N2 C15 C16 121.05(19) . . ?
N1 C16 C11 119.57(19) . . ?
N1 C16 C15 120.97(19) . . ?
C11 C16 C15 119.5(2) . . ?
N1 C17 C18 111.2(2) . . ?
N1 C17 H17A 109.4 . . ?
C18 C17 H17A 109.4 . . ?
N1 C17 H17B 109.4 . . ?
C18 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
N2 C18 C17 110.60(19) . . ?
N2 C18 H18A 109.5 . . ?
C17 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
C20 C19 C14 123.7(2) . . ?
C20 C19 S2 112.18(17) . . ?
C14 C19 S2 124.12(17) . . ?
C19 C20 C21 111.0(2) . . ?
C19 C20 B2 117.9(2) . . ?
C21 C20 B2 130.7(2) . . ?
C22 C21 C20 112.9(2) . . ?
C22 C21 H21 123.5 . . ?
C20 C21 H21 123.5 . . ?
C21 C22 S2 112.92(19) . . ?
C21 C22 H22 123.5 . . ?
S2 C22 H22 123.5 . . ?
C24 C23 C28 116.6(2) . . ?
C24 C23 B2 118.7(2) . . ?
C28 C23 B2 124.6(2) . . ?
C25 C24 C23 121.1(2) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C26 C25 C24 121.2(3) . . ?
C26 C25 H25 119.4 . . ?
C24 C25 H25 119.4 . . ?
C25 C26 C27 118.6(3) . . ?
C25 C26 H26 120.7 . . ?
C27 C26 H26 120.7 . . ?
C28 C27 C26 120.8(2) . . ?
C28 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C27 C28 C23 121.7(2) . . ?
C27 C28 H28 119.1 . . ?
C23 C28 H28 119.1 . . ?
C34 C29 C30 116.7(2) . . ?
C34 C29 B3 119.3(2) . . ?
C30 C29 B3 124.0(2) . . ?
C31 C30 C29 121.7(2) . . ?
C31 C30 H30 119.2 . . ?
C29 C30 H30 119.2 . . ?
C30 C31 C32 120.0(3) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C33 C32 C31 119.6(2) . . ?
C33 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
C32 C33 C34 120.6(2) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C33 C34 C29 121.3(3) . . ?
C33 C34 H34 119.4 . . ?
C29 C34 H34 119.4 . . ?
C38 C35 C36 111.0(2) . . ?
C38 C35 B3 117.4(2) . . ?
C36 C35 B3 131.5(2) . . ?
C37 C36 C35 113.4(3) . . ?
C37 C36 H36 123.3 . . ?
C35 C36 H36 123.3 . . ?
C36 C37 S3 112.2(2) . . ?
C36 C37 H37 123.9 . . ?
S3 C37 H37 123.9 . . ?
C35 C38 C39 124.4(2) . . ?
C35 C38 S3 112.18(18) . . ?
C39 C38 S3 123.4(2) . . ?
C40 C39 C44 119.8(2) . . ?
C40 C39 C38 121.9(2) . . ?
C44 C39 C38 118.4(2) . . ?
C41 C40 C39 121.3(2) . . ?
C41 C40 H40 119.4 . . ?
C39 C40 H40 119.4 . . ?
C40 C41 C42 120.6(2) . . ?
C40 C41 H41 119.7 . . ?
C42 C41 H41 119.7 . . ?
C41 C42 C43 119.1(2) . . ?
C41 C42 C47 122.3(2) . . ?
C43 C42 C47 118.6(2) . . ?
N4 C43 C42 119.05(19) . . ?
N4 C43 C44 121.17(18) . . ?
C42 C43 C44 119.8(2) . . ?
N3 C44 C39 119.5(2) . . ?
N3 C44 C43 121.5(2) . . ?
C39 C44 C43 119.0(2) . . ?
N3 C45 C46 110.8(2) . . ?
N3 C45 H45A 109.5 . . ?
C46 C45 H45A 109.5 . . ?
N3 C45 H45B 109.5 . . ?
C46 C45 H45B 109.5 . . ?
H45A C45 H45B 108.1 . . ?
N4 C46 C45 110.80(19) . . ?
N4 C46 H46A 109.5 . . ?
C45 C46 H46A 109.5 . . ?
N4 C46 H46B 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 108.1 . . ?
C48 C47 C42 124.2(2) . . ?
C48 C47 S4 111.70(17) . . ?
C42 C47 S4 124.12(18) . . ?
C47 C48 C49 111.2(2) . . ?
C47 C48 B4 117.5(2) . . ?
C49 C48 B4 130.7(2) . . ?
C50 C49 C48 113.5(2) . . ?
C50 C49 H49 123.2 . . ?
C48 C49 H49 123.2 . . ?
C49 C50 S4 112.31(19) . . ?
C49 C50 H50 123.8 . . ?
S4 C50 H50 123.8 . . ?
C56 C51 C52 116.9(2) . . ?
C56 C51 B4 124.5(2) . . ?
C52 C51 B4 118.2(2) . . ?
C53 C52 C51 121.4(2) . . ?
C53 C52 H52 119.3 . . ?
C51 C52 H52 119.3 . . ?
C52 C53 C54 120.7(3) . . ?
C52 C53 H53 119.7 . . ?
C54 C53 H53 119.7 . . ?
C53 C54 C55 119.9(3) . . ?
C53 C54 H54 120.1 . . ?
C55 C54 H54 120.1 . . ?
C54 C55 C56 119.4(2) . . ?
C54 C55 H55 120.3 . . ?
C56 C55 H55 120.3 . . ?
C55 C56 C51 121.8(2) . . ?
C55 C56 H56 119.1 . . ?
C51 C56 H56 119.1 . . ?

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
C16 N1 B1 C7 2.3(3) . . . . ?
C17 N1 B1 C7 174.6(2) . . . . ?
C16 N1 B1 C1 -179.7(2) . . . . ?
C17 N1 B1 C1 -7.4(3) . . . . ?
C15 N2 B2 C20 -2.0(3) . . . . ?
C18 N2 B2 C20 173.5(2) . . . . ?
C15 N2 B2 C23 -178.7(2) . . . . ?
C18 N2 B2 C23 -3.2(3) . . . . ?
C44 N3 B3 C35 -1.2(3) . . . . ?
C45 N3 B3 C35 -174.0(2) . . . . ?
C44 N3 B3 C29 -179.9(2) . . . . ?
C45 N3 B3 C29 7.2(3) . . . . ?
C43 N4 B4 C48 3.0(3) . . . . ?
C46 N4 B4 C48 -172.3(2) . . . . ?
C43 N4 B4 C51 178.5(2) . . . . ?
C46 N4 B4 C51 3.2(3) . . . . ?
N1 B1 C1 C6 -125.6(2) . . . . ?
C7 B1 C1 C6 52.3(3) . . . . ?
N1 B1 C1 C2 55.9(3) . . . . ?
C7 B1 C1 C2 -126.2(3) . . . . ?
C6 C1 C2 C3 1.3(3) . . . . ?
B1 C1 C2 C3 179.9(2) . . . . ?
C1 C2 C3 C4 1.5(4) . . . . ?
C2 C3 C4 C5 -2.6(4) . . . . ?
C3 C4 C5 C6 1.0(4) . . . . ?
C2 C1 C6 C5 -3.0(3) . . . . ?
B1 C1 C6 C5 178.4(2) . . . . ?
C4 C5 C6 C1 2.0(4) . . . . ?
N1 B1 C7 C10 -1.9(3) . . . . ?
C1 B1 C7 C10 -179.9(2) . . . . ?
N1 B1 C7 C8 -179.5(2) . . . . ?
C1 B1 C7 C8 2.5(4) . . . . ?
C10 C7 C8 C9 0.3(3) . . . . ?
B1 C7 C8 C9 177.9(2) . . . . ?
C7 C8 C9 S1 0.5(3) . . . . ?
C10 S1 C9 C8 -0.9(2) . . . . ?
C8 C7 C10 C11 177.4(2) . . . . ?
B1 C7 C10 C11 -0.6(4) . . . . ?
C8 C7 C10 S1 -0.9(3) . . . . ?
B1 C7 C10 S1 -178.94(17) . . . . ?
C9 S1 C10 C7 1.0(2) . . . . ?
C9 S1 C10 C11 -177.3(2) . . . . ?
C7 C10 C11 C12 -176.4(2) . . . . ?
S1 C10 C11 C12 1.8(3) . . . . ?
C7 C10 C11 C16 2.9(4) . . . . ?
S1 C10 C11 C16 -178.96(17) . . . . ?
C16 C11 C12 C13 -2.7(3) . . . . ?
C10 C11 C12 C13 176.6(2) . . . . ?
C11 C12 C13 C14 2.6(3) . . . . ?
C12 C13 C14 C15 2.6(3) . . . . ?
C12 C13 C14 C19 -177.0(2) . . . . ?
C13 C14 C15 N2 173.0(2) . . . . ?
C19 C14 C15 N2 -7.4(3) . . . . ?
C13 C14 C15 C16 -7.5(3) . . . . ?
C19 C14 C15 C16 172.1(2) . . . . ?
B2 N2 C15 C14 8.6(3) . . . . ?
C18 N2 C15 C14 -167.2(2) . . . . ?
B2 N2 C15 C16 -170.9(2) . . . . ?
C18 N2 C15 C16 13.3(3) . . . . ?
B1 N1 C16 C11 -0.1(3) . . . . ?
C17 N1 C16 C11 -172.7(2) . . . . ?
B1 N1 C16 C15 179.0(2) . . . . ?
C17 N1 C16 C15 6.4(3) . . . . ?
C12 C11 C16 N1 176.8(2) . . . . ?
C10 C11 C16 N1 -2.5(3) . . . . ?
C12 C11 C16 C15 -2.3(3) . . . . ?
C10 C11 C16 C15 178.4(2) . . . . ?
C14 C15 C16 N1 -171.67(19) . . . . ?
N2 C15 C16 N1 7.8(3) . . . . ?
C14 C15 C16 C11 7.4(3) . . . . ?
N2 C15 C16 C11 -173.09(19) . . . . ?
C16 N1 C17 C18 -39.9(3) . . . . ?
B1 N1 C17 C18 147.2(2) . . . . ?
C15 N2 C18 C17 -46.7(3) . . . . ?
B2 N2 C18 C17 137.4(2) . . . . ?
N1 C17 C18 N2 60.6(3) . . . . ?
C15 C14 C19 C20 -0.3(3) . . . . ?
C13 C14 C19 C20 179.3(2) . . . . ?
C15 C14 C19 S2 -179.44(16) . . . . ?
C13 C14 C19 S2 0.2(3) . . . . ?
C22 S2 C19 C20 -0.13(18) . . . . ?
C22 S2 C19 C14 179.1(2) . . . . ?
C14 C19 C20 C21 -179.8(2) . . . . ?
S2 C19 C20 C21 -0.6(3) . . . . ?
C14 C19 C20 B2 6.7(3) . . . . ?
S2 C19 C20 B2 -174.03(17) . . . . ?
N2 B2 C20 C19 -5.5(3) . . . . ?
C23 B2 C20 C19 171.3(2) . . . . ?
N2 B2 C20 C21 -177.4(2) . . . . ?
C23 B2 C20 C21 -0.6(4) . . . . ?
C19 C20 C21 C22 1.3(3) . . . . ?
B2 C20 C21 C22 173.6(2) . . . . ?
C20 C21 C22 S2 -1.4(3) . . . . ?
C19 S2 C22 C21 0.9(2) . . . . ?
N2 B2 C23 C24 -129.8(2) . . . . ?
C20 B2 C23 C24 53.7(3) . . . . ?
N2 B2 C23 C28 54.3(3) . . . . ?
C20 B2 C23 C28 -122.2(2) . . . . ?
C28 C23 C24 C25 1.1(3) . . . . ?
B2 C23 C24 C25 -175.1(2) . . . . ?
C23 C24 C25 C26 -0.2(4) . . . . ?
C24 C25 C26 C27 -0.6(4) . . . . ?
C25 C26 C27 C28 0.4(4) . . . . ?
C26 C27 C28 C23 0.6(3) . . . . ?
C24 C23 C28 C27 -1.3(3) . . . . ?
B2 C23 C28 C27 174.6(2) . . . . ?
N3 B3 C29 C34 125.0(2) . . . . ?
C35 B3 C29 C34 -53.7(3) . . . . ?
N3 B3 C29 C30 -54.9(3) . . . . ?
C35 B3 C29 C30 126.5(3) . . . . ?
C34 C29 C30 C31 -2.0(3) . . . . ?
B3 C29 C30 C31 177.9(2) . . . . ?
C29 C30 C31 C32 -0.2(4) . . . . ?
C30 C31 C32 C33 1.6(4) . . . . ?
C31 C32 C33 C34 -0.9(4) . . . . ?
C32 C33 C34 C29 -1.4(4) . . . . ?
C30 C29 C34 C33 2.7(3) . . . . ?
B3 C29 C34 C33 -177.1(2) . . . . ?
N3 B3 C35 C38 1.2(3) . . . . ?
C29 B3 C35 C38 179.9(2) . . . . ?
N3 B3 C35 C36 -179.4(3) . . . . ?
C29 B3 C35 C36 -0.6(4) . . . . ?
C38 C35 C36 C37 -0.1(3) . . . . ?
B3 C35 C36 C37 -179.6(3) . . . . ?
C35 C36 C37 S3 -0.2(3) . . . . ?
C38 S3 C37 C36 0.3(2) . . . . ?
C36 C35 C38 C39 -179.4(2) . . . . ?
B3 C35 C38 C39 0.1(4) . . . . ?
C36 C35 C38 S3 0.3(3) . . . . ?
B3 C35 C38 S3 179.88(18) . . . . ?
C37 S3 C38 C35 -0.3(2) . . . . ?
C37 S3 C38 C39 179.4(2) . . . . ?
C35 C38 C39 C40 177.1(2) . . . . ?
S3 C38 C39 C40 -2.6(3) . . . . ?
C35 C38 C39 C44 -1.5(4) . . . . ?
S3 C38 C39 C44 178.73(18) . . . . ?
C44 C39 C40 C41 2.7(3) . . . . ?
C38 C39 C40 C41 -175.9(2) . . . . ?
C39 C40 C41 C42 -2.7(4) . . . . ?
C40 C41 C42 C43 -2.3(3) . . . . ?
C40 C41 C42 C47 178.1(2) . . . . ?
B4 N4 C43 C42 -8.9(3) . . . . ?
C46 N4 C43 C42 166.8(2) . . . . ?
B4 N4 C43 C44 170.8(2) . . . . ?
C46 N4 C43 C44 -13.5(3) . . . . ?
C41 C42 C43 N4 -173.0(2) . . . . ?
C47 C42 C43 N4 6.7(3) . . . . ?
C41 C42 C43 C44 7.3(3) . . . . ?
C47 C42 C43 C44 -173.1(2) . . . . ?
B3 N3 C44 C39 -0.2(3) . . . . ?
C45 N3 C44 C39 173.0(2) . . . . ?
B3 N3 C44 C43 -179.7(2) . . . . ?
C45 N3 C44 C43 -6.5(3) . . . . ?
C40 C39 C44 N3 -177.1(2) . . . . ?
C38 C39 C44 N3 1.6(3) . . . . ?
C40 C39 C44 C43 2.4(3) . . . . ?
C38 C39 C44 C43 -178.9(2) . . . . ?
N4 C43 C44 N3 -7.6(3) . . . . ?
C42 C43 C44 N3 172.2(2) . . . . ?
N4 C43 C44 C39 172.94(19) . . . . ?
C42 C43 C44 C39 -7.3(3) . . . . ?
C44 N3 C45 C46 39.8(3) . . . . ?
B3 N3 C45 C46 -146.7(2) . . . . ?
C43 N4 C46 C45 46.8(3) . . . . ?
B4 N4 C46 C45 -137.4(2) . . . . ?
N3 C45 C46 N4 -60.5(3) . . . . ?
C41 C42 C47 C48 -179.0(2) . . . . ?
C43 C42 C47 C48 1.3(3) . . . . ?
C41 C42 C47 S4 1.3(3) . . . . ?
C43 C42 C47 S4 -178.31(17) . . . . ?
C50 S4 C47 C48 -0.04(18) . . . . ?
C50 S4 C47 C42 179.6(2) . . . . ?
C42 C47 C48 C49 -179.6(2) . . . . ?
S4 C47 C48 C49 0.1(2) . . . . ?
C42 C47 C48 B4 -7.0(3) . . . . ?
S4 C47 C48 B4 172.63(17) . . . . ?
N4 B4 C48 C47 4.8(3) . . . . ?
C51 B4 C48 C47 -170.8(2) . . . . ?
N4 B4 C48 C49 175.6(2) . . . . ?
C51 B4 C48 C49 -0.1(4) . . . . ?
C47 C48 C49 C50 -0.2(3) . . . . ?
B4 C48 C49 C50 -171.4(2) . . . . ?
C48 C49 C50 S4 0.1(3) . . . . ?
C47 S4 C50 C49 -0.1(2) . . . . ?
N4 B4 C51 C56 -54.9(3) . . . . ?
C48 B4 C51 C56 120.4(3) . . . . ?
N4 B4 C51 C52 132.2(2) . . . . ?
C48 B4 C51 C52 -52.6(3) . . . . ?
C56 C51 C52 C53 -0.7(4) . . . . ?
B4 C51 C52 C53 172.8(2) . . . . ?
C51 C52 C53 C54 -1.0(4) . . . . ?
C52 C53 C54 C55 1.8(4) . . . . ?
C53 C54 C55 C56 -0.8(4) . . . . ?
C54 C55 C56 C51 -0.9(3) . . . . ?
C52 C51 C56 C55 1.6(3) . . . . ?
B4 C51 C56 C55 -171.4(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.907
_diffrn_reflns_theta_full        30.97
_diffrn_measured_fraction_theta_full 0.907
_refine_diff_density_max         0.336
_refine_diff_density_min         -0.239
_refine_diff_density_rms         0.055
####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1817704'
_audit_update_record             
;
2018-01-17 deposited with the CCDC.
2018-08-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H18 B2 N4 S3'
_chemical_formula_weight         528.26

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.816(4)
_cell_length_b                   12.150(5)
_cell_length_c                   12.764(6)
_cell_angle_alpha                91.877(9)
_cell_angle_beta                 92.37(2)
_cell_angle_gamma                91.526(14)
_cell_volume                     1210.0(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    2925
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             544
_exptl_absorpt_coefficient_mu    0.334
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.9362
_exptl_absorpt_correction_T_max  0.9547
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  multilayer
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 5.814
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            15664
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0351
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.00
_diffrn_reflns_theta_max         27.55
_reflns_number_total             5456
_reflns_number_gt                4541
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b42'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b42'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0576P)²+0.1379P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    CONSTR
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5456
_refine_ls_number_parameters     334
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0341
_refine_ls_wR_factor_ref         0.0978
_refine_ls_wR_factor_gt          0.0933
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S -0.00868(5) 0.19761(3) 0.44407(3) 0.02138(11) Uani 1 1 d . . .
S2 S 0.22688(5) 0.42974(3) 0.22780(3) 0.02439(11) Uani 1 1 d . . .
S3 S 0.48669(5) 0.74438(3) 0.33355(3) 0.01915(10) Uani 1 1 d . . .
B1 B 0.0971(2) 0.34097(14) 0.72939(14) 0.0197(4) Uani 1 1 d . . .
B2 B 0.4300(2) 0.75418(13) 0.64561(13) 0.0168(3) Uani 1 1 d . . .
N1 N 0.15338(17) 0.36261(11) 0.32547(10) 0.0218(3) Uani 1 1 d . . .
N2 N 0.31399(17) 0.53679(11) 0.29083(10) 0.0215(3) Uani 1 1 d . . .
N3 N 0.18545(16) 0.44049(10) 0.70247(10) 0.0176(3) Uani 1 1 d . . .
N4 N 0.34155(16) 0.65083(10) 0.65999(9) 0.0162(3) Uani 1 1 d . . .
C1 C 0.0840(2) 0.30459(12) 0.84651(12) 0.0226(3) Uani 1 1 d . . .
C2 C 0.2286(2) 0.28420(13) 0.91034(13) 0.0257(4) Uani 1 1 d . . .
H2 H 0.3390 0.3006 0.8855 0.031 Uiso 1 1 calc R . .
C3 C 0.2153(2) 0.24063(14) 1.00909(13) 0.0302(4) Uani 1 1 d . . .
H3 H 0.3157 0.2269 1.0506 0.036 Uiso 1 1 calc R . .
C4 C 0.0550(3) 0.21738(15) 1.04666(14) 0.0342(4) Uani 1 1 d . . .
H4 H 0.0452 0.1878 1.1142 0.041 Uiso 1 1 calc R . .
C5 C -0.0902(3) 0.23711(16) 0.98613(14) 0.0355(4) Uani 1 1 d . . .
H5 H -0.2001 0.2217 1.0122 0.043 Uiso 1 1 calc R . .
C6 C -0.0761(2) 0.27972(14) 0.88654(14) 0.0300(4) Uani 1 1 d . . .
H6 H -0.1771 0.2921 0.8451 0.036 Uiso 1 1 calc R . .
C7 C 0.02791(19) 0.26701(12) 0.63866(12) 0.0204(3) Uani 1 1 d . . .
C8 C -0.0612(2) 0.16236(12) 0.63753(13) 0.0238(3) Uani 1 1 d . . .
H8 H -0.0966 0.1280 0.6992 0.029 Uiso 1 1 calc R . .
C9 C -0.0899(2) 0.11739(13) 0.53989(14) 0.0251(3) Uani 1 1 d . . .
H9 H -0.1486 0.0487 0.5257 0.030 Uiso 1 1 calc R . .
C10 C 0.06495(19) 0.29654(12) 0.53781(12) 0.0177(3) Uani 1 1 d . . .
C11 C 0.15603(19) 0.39627(11) 0.51686(12) 0.0170(3) Uani 1 1 d . . .
C12 C 0.19507(19) 0.42428(12) 0.41250(12) 0.0173(3) Uani 1 1 d . . .
C13 C 0.28817(19) 0.52304(12) 0.39277(11) 0.0173(3) Uani 1 1 d . . .
C14 C 0.34226(18) 0.59914(11) 0.47604(11) 0.0157(3) Uani 1 1 d . . .
C15 C 0.30079(18) 0.57395(11) 0.57828(11) 0.0151(3) Uani 1 1 d . . .
C16 C 0.21244(18) 0.46934(11) 0.59938(11) 0.0159(3) Uani 1 1 d . . .
C17 C 0.43376(19) 0.69930(11) 0.45601(11) 0.0159(3) Uani 1 1 d . . .
C18 C 0.48502(19) 0.77496(12) 0.53551(11) 0.0167(3) Uani 1 1 d . . .
C19 C 0.56885(19) 0.86963(12) 0.49495(12) 0.0187(3) Uani 1 1 d . . .
H19 H 0.6132 0.9301 0.5377 0.022 Uiso 1 1 calc R . .
C20 C 0.5783(2) 0.86383(12) 0.38924(12) 0.0213(3) Uani 1 1 d . . .
H20 H 0.6301 0.9198 0.3500 0.026 Uiso 1 1 calc R . .
C21 C 0.2744(2) 0.50967(12) 0.78577(12) 0.0203(3) Uani 1 1 d . . .
H21A H 0.3955 0.4881 0.7931 0.024 Uiso 1 1 calc R . .
H21B H 0.2204 0.4973 0.8533 0.024 Uiso 1 1 calc R . .
C22 C 0.2676(2) 0.62933(12) 0.76163(11) 0.0192(3) Uani 1 1 d . . .
H22A H 0.1470 0.6524 0.7602 0.023 Uiso 1 1 calc R . .
H22B H 0.3317 0.6734 0.8176 0.023 Uiso 1 1 calc R . .
C23 C 0.4553(2) 0.84680(12) 0.73468(11) 0.0193(3) Uani 1 1 d . . .
C24 C 0.3178(2) 0.89407(13) 0.78468(12) 0.0239(3) Uani 1 1 d . . .
H24 H 0.2059 0.8629 0.7717 0.029 Uiso 1 1 calc R . .
C25 C 0.3405(3) 0.98552(14) 0.85289(13) 0.0300(4) Uani 1 1 d . . .
H25 H 0.2446 1.0163 0.8853 0.036 Uiso 1 1 calc R . .
C26 C 0.5029(3) 1.03163(13) 0.87351(12) 0.0315(4) Uani 1 1 d . . .
H26 H 0.5186 1.0944 0.9196 0.038 Uiso 1 1 calc R . .
C27 C 0.6418(2) 0.98597(13) 0.82683(13) 0.0294(4) Uani 1 1 d . . .
H27 H 0.7537 1.0163 0.8422 0.035 Uiso 1 1 calc R . .
C28 C 0.6185(2) 0.89529(13) 0.75714(12) 0.0236(3) Uani 1 1 d . . .
H28 H 0.7149 0.8658 0.7243 0.028 Uiso 1 1 calc R . .


_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
S1 C9 1.7198(17) . ?
S1 C10 1.7376(16) . ?
S2 N2 1.6252(14) . ?
S2 N1 1.6280(15) . ?
S3 C20 1.7203(17) . ?
S3 C17 1.7355(16) . ?
B1 N3 1.435(2) . ?
B1 C7 1.515(2) . ?
B1 C1 1.579(2) . ?
B2 N4 1.438(2) . ?
B2 C18 1.514(2) . ?
B2 C23 1.576(2) . ?
N1 C12 1.3432(19) . ?
N2 C13 1.3401(19) . ?
N3 C16 1.3958(19) . ?
N3 C21 1.4730(19) . ?
N4 C15 1.3981(18) . ?
N4 C22 1.4702(18) . ?
C1 C2 1.398(2) . ?
C1 C6 1.400(2) . ?
C2 C3 1.390(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.386(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.377(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.396(2) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C10 1.388(2) . ?
C7 C8 1.433(2) . ?
C8 C9 1.352(2) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.427(2) . ?
C11 C16 1.404(2) . ?
C11 C12 1.429(2) . ?
C12 C13 1.422(2) . ?
C13 C14 1.429(2) . ?
C14 C15 1.399(2) . ?
C14 C17 1.431(2) . ?
C15 C16 1.468(2) . ?
C17 C18 1.386(2) . ?
C18 C19 1.431(2) . ?
C19 C20 1.354(2) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.498(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.399(2) . ?
C23 C28 1.405(2) . ?
C24 C25 1.392(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.386(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.381(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.396(2) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C9 S1 C10 90.88(8) . . ?
N2 S2 N1 100.05(7) . . ?
C20 S3 C17 90.95(8) . . ?
N3 B1 C7 116.41(14) . . ?
N3 B1 C1 122.44(14) . . ?
C7 B1 C1 120.99(13) . . ?
N4 B2 C18 116.06(13) . . ?
N4 B2 C23 123.25(13) . . ?
C18 B2 C23 120.46(13) . . ?
C12 N1 S2 106.30(11) . . ?
C13 N2 S2 106.57(10) . . ?
C16 N3 B1 123.48(13) . . ?
C16 N3 C21 116.47(12) . . ?
B1 N3 C21 119.49(13) . . ?
C15 N4 B2 123.48(12) . . ?
C15 N4 C22 116.54(12) . . ?
B2 N4 C22 119.41(12) . . ?
C2 C1 C6 117.10(15) . . ?
C2 C1 B1 122.35(15) . . ?
C6 C1 B1 120.19(15) . . ?
C3 C2 C1 121.84(16) . . ?
C3 C2 H2 119.1 . . ?
C1 C2 H2 119.1 . . ?
C4 C3 C2 119.66(18) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C5 C4 C3 120.03(16) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 120.06(17) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C1 121.31(18) . . ?
C5 C6 H6 119.3 . . ?
C1 C6 H6 119.3 . . ?
C10 C7 C8 111.02(14) . . ?
C10 C7 B1 117.94(14) . . ?
C8 C7 B1 130.81(15) . . ?
C9 C8 C7 113.19(15) . . ?
C9 C8 H8 123.4 . . ?
C7 C8 H8 123.4 . . ?
C8 C9 S1 112.88(12) . . ?
C8 C9 H9 123.6 . . ?
S1 C9 H9 123.6 . . ?
C7 C10 C11 122.50(14) . . ?
C7 C10 S1 112.02(11) . . ?
C11 C10 S1 125.46(12) . . ?
C16 C11 C10 120.49(14) . . ?
C16 C11 C12 117.93(13) . . ?
C10 C11 C12 121.58(13) . . ?
N1 C12 C13 113.58(14) . . ?
N1 C12 C11 125.34(14) . . ?
C13 C12 C11 121.06(13) . . ?
N2 C13 C12 113.48(13) . . ?
N2 C13 C14 125.17(13) . . ?
C12 C13 C14 121.33(14) . . ?
C15 C14 C13 118.09(13) . . ?
C15 C14 C17 120.58(13) . . ?
C13 C14 C17 121.33(13) . . ?
N4 C15 C14 119.05(12) . . ?
N4 C15 C16 120.34(13) . . ?
C14 C15 C16 120.60(13) . . ?
N3 C16 C11 118.99(13) . . ?
N3 C16 C15 120.17(13) . . ?
C11 C16 C15 120.84(13) . . ?
C18 C17 C14 122.21(13) . . ?
C18 C17 S3 111.85(11) . . ?
C14 C17 S3 125.90(11) . . ?
C17 C18 C19 111.44(13) . . ?
C17 C18 B2 118.33(13) . . ?
C19 C18 B2 129.81(14) . . ?
C20 C19 C18 112.86(14) . . ?
C20 C19 H19 123.6 . . ?
C18 C19 H19 123.6 . . ?
C19 C20 S3 112.89(11) . . ?
C19 C20 H20 123.6 . . ?
S3 C20 H20 123.6 . . ?
N3 C21 C22 111.27(12) . . ?
N3 C21 H21A 109.4 . . ?
C22 C21 H21A 109.4 . . ?
N3 C21 H21B 109.4 . . ?
C22 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
N4 C22 C21 111.18(12) . . ?
N4 C22 H22A 109.4 . . ?
C21 C22 H22A 109.4 . . ?
N4 C22 H22B 109.4 . . ?
C21 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
C24 C23 C28 116.94(14) . . ?
C24 C23 B2 122.63(14) . . ?
C28 C23 B2 119.92(14) . . ?
C25 C24 C23 121.83(16) . . ?
C25 C24 H24 119.1 . . ?
C23 C24 H24 119.1 . . ?
C26 C25 C24 119.96(17) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C27 C26 C25 119.73(15) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C26 C27 C28 120.22(16) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C27 C28 C23 121.30(16) . . ?
C27 C28 H28 119.3 . . ?
C23 C28 H28 119.3 . . ?

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
N2 S2 N1 C12 0.46(12) . . . . ?
N1 S2 N2 C13 0.15(12) . . . . ?
C7 B1 N3 C16 -1.5(2) . . . . ?
C1 B1 N3 C16 173.86(13) . . . . ?
C7 B1 N3 C21 -172.53(13) . . . . ?
C1 B1 N3 C21 2.8(2) . . . . ?
C18 B2 N4 C15 -2.4(2) . . . . ?
C23 B2 N4 C15 172.08(14) . . . . ?
C18 B2 N4 C22 -173.45(13) . . . . ?
C23 B2 N4 C22 1.0(2) . . . . ?
N3 B1 C1 C2 -60.6(2) . . . . ?
C7 B1 C1 C2 114.57(18) . . . . ?
N3 B1 C1 C6 126.57(17) . . . . ?
C7 B1 C1 C6 -58.3(2) . . . . ?
C6 C1 C2 C3 0.3(2) . . . . ?
B1 C1 C2 C3 -172.76(15) . . . . ?
C1 C2 C3 C4 -0.6(3) . . . . ?
C2 C3 C4 C5 0.2(3) . . . . ?
C3 C4 C5 C6 0.5(3) . . . . ?
C4 C5 C6 C1 -0.8(3) . . . . ?
C2 C1 C6 C5 0.4(2) . . . . ?
B1 C1 C6 C5 173.65(16) . . . . ?
N3 B1 C7 C10 4.4(2) . . . . ?
C1 B1 C7 C10 -171.01(14) . . . . ?
N3 B1 C7 C8 178.29(15) . . . . ?
C1 B1 C7 C8 2.9(3) . . . . ?
C10 C7 C8 C9 -0.6(2) . . . . ?
B1 C7 C8 C9 -174.78(16) . . . . ?
C7 C8 C9 S1 0.82(19) . . . . ?
C10 S1 C9 C8 -0.66(13) . . . . ?
C8 C7 C10 C11 -178.83(14) . . . . ?
B1 C7 C10 C11 -3.8(2) . . . . ?
C8 C7 C10 S1 0.06(17) . . . . ?
B1 C7 C10 S1 175.11(11) . . . . ?
C9 S1 C10 C7 0.32(12) . . . . ?
C9 S1 C10 C11 179.18(14) . . . . ?
C7 C10 C11 C16 0.0(2) . . . . ?
S1 C10 C11 C16 -178.71(11) . . . . ?
C7 C10 C11 C12 179.04(14) . . . . ?
S1 C10 C11 C12 0.3(2) . . . . ?
S2 N1 C12 C13 -0.93(16) . . . . ?
S2 N1 C12 C11 -179.69(13) . . . . ?
C16 C11 C12 N1 178.69(14) . . . . ?
C10 C11 C12 N1 -0.3(2) . . . . ?
C16 C11 C12 C13 0.0(2) . . . . ?
C10 C11 C12 C13 -179.02(14) . . . . ?
S2 N2 C13 C12 -0.71(16) . . . . ?
S2 N2 C13 C14 -179.09(13) . . . . ?
N1 C12 C13 N2 1.1(2) . . . . ?
C11 C12 C13 N2 179.95(13) . . . . ?
N1 C12 C13 C14 179.57(13) . . . . ?
C11 C12 C13 C14 -1.6(2) . . . . ?
N2 C13 C14 C15 178.16(14) . . . . ?
C12 C13 C14 C15 -0.1(2) . . . . ?
N2 C13 C14 C17 -0.8(2) . . . . ?
C12 C13 C14 C17 -179.07(14) . . . . ?
B2 N4 C15 C14 -2.2(2) . . . . ?
C22 N4 C15 C14 169.11(13) . . . . ?
B2 N4 C15 C16 179.08(14) . . . . ?
C22 N4 C15 C16 -9.6(2) . . . . ?
C13 C14 C15 N4 -175.44(13) . . . . ?
C17 C14 C15 N4 3.5(2) . . . . ?
C13 C14 C15 C16 3.3(2) . . . . ?
C17 C14 C15 C16 -177.75(13) . . . . ?
B1 N3 C16 C11 -2.2(2) . . . . ?
C21 N3 C16 C11 169.06(13) . . . . ?
B1 N3 C16 C15 178.62(14) . . . . ?
C21 N3 C16 C15 -10.1(2) . . . . ?
C10 C11 C16 N3 3.1(2) . . . . ?
C12 C11 C16 N3 -175.97(13) . . . . ?
C10 C11 C16 C15 -177.79(13) . . . . ?
C12 C11 C16 C15 3.2(2) . . . . ?
N4 C15 C16 N3 -7.1(2) . . . . ?
C14 C15 C16 N3 174.18(13) . . . . ?
N4 C15 C16 C11 173.76(13) . . . . ?
C14 C15 C16 C11 -4.9(2) . . . . ?
C15 C14 C17 C18 0.0(2) . . . . ?
C13 C14 C17 C18 178.99(14) . . . . ?
C15 C14 C17 S3 -177.27(11) . . . . ?
C13 C14 C17 S3 1.7(2) . . . . ?
C20 S3 C17 C18 0.35(12) . . . . ?
C20 S3 C17 C14 177.90(14) . . . . ?
C14 C17 C18 C19 -178.02(14) . . . . ?
S3 C17 C18 C19 -0.37(17) . . . . ?
C14 C17 C18 B2 -4.7(2) . . . . ?
S3 C17 C18 B2 172.93(11) . . . . ?
N4 B2 C18 C17 5.7(2) . . . . ?
C23 B2 C18 C17 -168.89(14) . . . . ?
N4 B2 C18 C19 177.60(15) . . . . ?
C23 B2 C18 C19 3.0(3) . . . . ?
C17 C18 C19 C20 0.19(19) . . . . ?
B2 C18 C19 C20 -172.13(15) . . . . ?
C18 C19 C20 S3 0.08(18) . . . . ?
C17 S3 C20 C19 -0.24(13) . . . . ?
C16 N3 C21 C22 41.80(18) . . . . ?
B1 N3 C21 C22 -146.53(14) . . . . ?
C15 N4 C22 C21 41.28(18) . . . . ?
B2 N4 C22 C21 -147.03(14) . . . . ?
N3 C21 C22 N4 -57.15(17) . . . . ?
N4 B2 C23 C24 -57.7(2) . . . . ?
C18 B2 C23 C24 116.55(17) . . . . ?
N4 B2 C23 C28 130.75(16) . . . . ?
C18 B2 C23 C28 -55.0(2) . . . . ?
C28 C23 C24 C25 0.6(2) . . . . ?
B2 C23 C24 C25 -171.25(15) . . . . ?
C23 C24 C25 C26 -0.6(2) . . . . ?
C24 C25 C26 C27 -0.5(2) . . . . ?
C25 C26 C27 C28 1.5(2) . . . . ?
C26 C27 C28 C23 -1.5(2) . . . . ?
C24 C23 C28 C27 0.5(2) . . . . ?
B2 C23 C28 C27 172.52(14) . . . . ?

_diffrn_measured_fraction_theta_max 0.976
_diffrn_reflns_theta_full        27.55
_diffrn_measured_fraction_theta_full 0.976
_refine_diff_density_max         0.400
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.056
