# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2018


data_8
# start Validation Reply Form
_vrf_PLAT430_8
;
PROBLEM: Short Inter D...A Contact  O1       ..O2               2.46 Ang.
RESPONSE: The vibration of the solvent water molecules is too strong, 
leading to the impossibility of adding H atoms.
;
# Added during the CSD deposition process: Saturday 05 May 2018 02:31 AM
# end Validation Reply Form


_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            'C28 H20 B2 N2 O S2'
_chemical_formula_weight         486.20

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'
O O 0.0106 0.0060 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   13.257(4)
_cell_length_b                   8.073(2)
_cell_length_c                   13.405(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.92(3)
_cell_angle_gamma                90
_cell_volume                     1386.3(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4286
_cell_measurement_theta_min      1.92
_cell_measurement_theta_max      25.00

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_F_000             504
_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    0.214
_shelx_estimated_absorpt_T_min   0.954
_shelx_estimated_absorpt_T_max   0.962
_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     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ccd
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4286
_diffrn_reflns_av_unetI/netI     0.0609
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.927
_diffrn_reflns_theta_max         25.007
_diffrn_reflns_theta_full        25.007
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.688
_diffrn_reflns_point_group_measured_fraction_full 0.688
_reflns_number_total             3365
_reflns_number_gt                2316
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.287
_reflns_Friedel_fraction_max     0.332
_reflns_Friedel_fraction_full    0.333

_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 429 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.05(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3365
_refine_ls_number_parameters     355
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.1382
_refine_ls_R_factor_gt           0.1045
_refine_ls_wR_factor_ref         0.3326
_refine_ls_wR_factor_gt          0.2953
_refine_ls_goodness_of_fit_ref   1.212
_refine_ls_restrained_S_all      1.217
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.419(2) 0.796(6) 0.364(3) 0.094(14) Uani 0.25 1 d . . P . .
O2 O 0.376(2) 0.954(4) 0.504(3) 0.087(10) Uani 0.25 1 d . U P . .
O3 O 0.4857(17) 0.814(4) 0.6350(16) 0.125(10) Uani 0.5 1 d . . P . .
S1 S 0.2394(2) 0.6783(5) 0.89561(18) 0.0644(9) Uani 1 1 d . . . . .
S2 S 0.0390(2) 0.6688(5) 0.08433(18) 0.0683(9) Uani 1 1 d . . . . .
N2 N 0.1910(7) 0.5258(12) 0.3805(6) 0.052(2) Uani 1 1 d . . . . .
N1 N 0.2438(7) 0.5276(12) 0.6020(6) 0.055(2) Uani 1 1 d . . . . .
C12 C 0.0931(7) 0.6535(16) 0.2159(6) 0.051(3) Uani 1 1 d . . . . .
C8 C 0.0832(7) 0.7734(14) 0.3806(7) 0.045(2) Uani 1 1 d . . . . .
C23 C 0.2079(9) 0.3753(15) 0.2113(7) 0.055(3) Uani 1 1 d . . . . .
C7 C 0.1510(7) 0.6512(14) 0.4353(7) 0.045(2) Uani 1 1 d . . . . .
C11 C 0.0531(8) 0.7689(15) 0.2671(7) 0.050(2) Uani 1 1 d . . . . .
C9 C 0.0449(9) 0.8941(15) 0.4338(8) 0.058(3) Uani 1 1 d . . . . .
H9 H 0.0010 0.9757 0.3974 0.069 Uiso 1 1 calc R U . . .
C6 C 0.1767(7) 0.6526(15) 0.5446(6) 0.045(2) Uani 1 1 d . . . . .
C4 C 0.1605(8) 0.7742(14) 0.7099(7) 0.049(2) Uani 1 1 d . . . . .
C3 C 0.1183(8) 0.8794(17) 0.7746(8) 0.060(3) Uani 1 1 d . . . . .
H3 H 0.0705 0.9637 0.7501 0.072 Uiso 1 1 calc R U . . .
C1 C 0.2285(7) 0.6572(15) 0.7653(6) 0.050(2) Uani 1 1 d . . . . .
C17 C 0.3452(9) 0.3844(16) 0.7732(8) 0.059(3) Uani 1 1 d . . . . .
C5 C 0.1358(7) 0.7748(15) 0.5967(7) 0.048(2) Uani 1 1 d . . . . .
C2 C 0.1548(9) 0.8429(19) 0.8730(9) 0.072(4) Uani 1 1 d . . . . .
H2 H 0.1364 0.9012 0.9255 0.087 Uiso 1 1 calc R U . . .
C24 C 0.1770(13) 0.2141(18) 0.2133(10) 0.083(4) Uani 1 1 d . . . . .
H24 H 0.1314 0.1838 0.2526 0.100 Uiso 1 1 calc R U . . .
C14 C -0.0222(8) 0.8749(18) 0.1993(8) 0.063(3) Uani 1 1 d . . . . .
H14 H -0.0567 0.9620 0.2218 0.075 Uiso 1 1 calc R U . . .
B1 B 0.2728(9) 0.5197(18) 0.7119(9) 0.051(3) Uani 1 1 d . . . . .
C13 C -0.0359(10) 0.833(2) 0.1024(10) 0.081(4) Uani 1 1 d . . . . .
H13 H -0.0820 0.8879 0.0483 0.097 Uiso 1 1 calc R U . . .
C26 C 0.2802(10) 0.137(2) 0.0974(10) 0.078(4) Uani 1 1 d . . . . .
H26 H 0.3082 0.0551 0.0636 0.094 Uiso 1 1 calc R U . . .
C28 C 0.2737(10) 0.413(2) 0.1469(9) 0.079(4) Uani 1 1 d . . . . .
H28 H 0.2967 0.5210 0.1444 0.095 Uiso 1 1 calc R U . . .
B2 B 0.1648(10) 0.5180(18) 0.2708(8) 0.055(3) Uani 1 1 d . . . . .
C25 C 0.2146(13) 0.094(2) 0.1553(11) 0.099(5) Uani 1 1 d . . . . .
H25 H 0.1939 -0.0157 0.1570 0.118 Uiso 1 1 calc R U . . .
C22 C 0.3105(11) 0.2199(19) 0.7725(11) 0.088(5) Uani 1 1 d . . . . .
H22 H 0.2446 0.1930 0.7315 0.105 Uiso 1 1 calc R U . . .
C27 C 0.3048(13) 0.295(2) 0.0884(12) 0.091(5) Uani 1 1 d . . . . .
H27 H 0.3432 0.3256 0.0421 0.109 Uiso 1 1 calc R U . . .
C20 C 0.4738(12) 0.139(2) 0.8931(11) 0.088(5) Uani 1 1 d . . . . .
H20 H 0.5186 0.0590 0.9300 0.106 Uiso 1 1 calc R U . . .
C18 C 0.4439(11) 0.415(2) 0.8371(11) 0.099(5) Uani 1 1 d . . . . .
H18 H 0.4714 0.5216 0.8401 0.119 Uiso 1 1 calc R U . . .
C19 C 0.5021(15) 0.291(3) 0.8964(18) 0.136(8) Uani 1 1 d . . . . .
H19 H 0.5656 0.3197 0.9413 0.163 Uiso 1 1 calc R U . . .
C21 C 0.3716(13) 0.094(2) 0.8317(13) 0.105(5) Uani 1 1 d . . . . .
H21 H 0.3469 -0.0141 0.8310 0.126 Uiso 1 1 calc R U . . .
C10 C 0.0708(9) 0.8954(15) 0.5399(8) 0.056(3) Uani 1 1 d . . . . .
H10 H 0.0443 0.9782 0.5742 0.067 Uiso 1 1 calc R U . . .
C30 C 0.287(2) 0.451(4) 0.442(2) 0.057(7) Uani 0.5 1 d . . P A 1
H30A H 0.3420 0.5316 0.4573 0.069 Uiso 0.5 1 d R U P A 1
H30B H 0.3074 0.3618 0.4039 0.069 Uiso 0.5 1 d R U P A 1
C16 C 0.241(2) 0.383(3) 0.4435(18) 0.050(6) Uani 0.5 1 d . . P A 2
H16A H 0.2798 0.3188 0.4057 0.060 Uiso 0.5 1 d R U P A 2
H16B H 0.1889 0.3134 0.4595 0.060 Uiso 0.5 1 d R U P A 2
C29 C 0.270(2) 0.393(4) 0.5411(17) 0.060(8) Uani 0.5 1 d G . P A 1
H29A H 0.2146 0.3120 0.5276 0.072 Uiso 0.5 1 calc R U P A 1
H29B H 0.3334 0.3394 0.5807 0.072 Uiso 0.5 1 calc R U P A 1
C15 C 0.318(3) 0.447(6) 0.545(3) 0.089(14) Uani 0.5 1 d . . P A 2
H15A H 0.3563 0.3569 0.5850 0.107 Uiso 0.5 1 calc R U P A 2
H15B H 0.3664 0.5277 0.5308 0.107 Uiso 0.5 1 calc R U P A 2


_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 C2 1.715(15) . ?
S1 C1 1.724(8) . ?
S2 C13 1.712(15) . ?
S2 C12 1.729(9) . ?
N2 B2 1.423(13) . ?
N2 C7 1.430(13) . ?
N2 C30 1.46(3) . ?
N2 C16 1.48(2) . ?
N1 B1 1.425(14) . ?
N1 C6 1.432(13) . ?
N1 C29 1.45(3) . ?
N1 C15 1.53(4) . ?
C12 C11 1.344(16) . ?
C12 B2 1.510(18) . ?
C8 C9 1.379(15) . ?
C8 C7 1.406(14) . ?
C8 C11 1.472(13) . ?
C23 C24 1.366(18) . ?
C23 C28 1.409(16) . ?
C23 B2 1.588(17) . ?
C7 C6 1.417(12) . ?
C11 C14 1.445(15) . ?
C9 C10 1.374(14) . ?
C9 H9 0.9300 . ?
C6 C5 1.396(14) . ?
C4 C1 1.382(15) . ?
C4 C3 1.427(14) . ?
C4 C5 1.467(13) . ?
C3 C2 1.317(15) . ?
C3 H3 0.9300 . ?
C1 B1 1.519(17) . ?
C17 C18 1.389(17) . ?
C17 C22 1.40(2) . ?
C17 B1 1.544(17) . ?
C5 C10 1.391(15) . ?
C2 H2 0.9300 . ?
C24 C25 1.41(2) . ?
C24 H24 0.9300 . ?
C14 C13 1.309(17) . ?
C14 H14 0.9300 . ?
C13 H13 0.9300 . ?
C26 C27 1.33(2) . ?
C26 C25 1.35(2) . ?
C26 H26 0.9300 . ?
C28 C27 1.360(19) . ?
C28 H28 0.9300 . ?
C25 H25 0.9300 . ?
C22 C21 1.41(2) . ?
C22 H22 0.9300 . ?
C27 H27 0.9300 . ?
C20 C19 1.28(3) . ?
C20 C21 1.44(2) . ?
C20 H20 0.9300 . ?
C18 C19 1.38(2) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C21 H21 0.9300 . ?
C10 H10 0.9300 . ?
C30 C29 1.48(4) . ?
C30 H30A 0.9601 . ?
C30 H30B 0.9599 . ?
C16 C15 1.56(4) . ?
C16 H16A 0.9601 . ?
C16 H16B 0.9600 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?

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 S1 C1 91.0(5) . . ?
C13 S2 C12 90.8(6) . . ?
B2 N2 C7 122.5(9) . . ?
B2 N2 C30 120.7(12) . . ?
C7 N2 C30 112.9(12) . . ?
B2 N2 C16 120.6(12) . . ?
C7 N2 C16 115.4(11) . . ?
B1 N1 C6 123.5(9) . . ?
B1 N1 C29 120.5(12) . . ?
C6 N1 C29 115.5(11) . . ?
B1 N1 C15 117.3(18) . . ?
C6 N1 C15 114.8(19) . . ?
C11 C12 B2 122.4(8) . . ?
C11 C12 S2 110.9(8) . . ?
B2 C12 S2 126.3(8) . . ?
C9 C8 C7 119.8(8) . . ?
C9 C8 C11 120.9(9) . . ?
C7 C8 C11 119.2(9) . . ?
C24 C23 C28 116.8(12) . . ?
C24 C23 B2 122.2(11) . . ?
C28 C23 B2 120.8(11) . . ?
C8 C7 C6 119.0(9) . . ?
C8 C7 N2 120.1(8) . . ?
C6 C7 N2 121.0(9) . . ?
C12 C11 C14 112.9(9) . . ?
C12 C11 C8 120.5(9) . . ?
C14 C11 C8 126.6(10) . . ?
C10 C9 C8 120.9(10) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C5 C6 C7 120.1(9) . . ?
C5 C6 N1 119.8(7) . . ?
C7 C6 N1 120.1(9) . . ?
C1 C4 C3 112.6(9) . . ?
C1 C4 C5 119.9(9) . . ?
C3 C4 C5 127.5(10) . . ?
C2 C3 C4 112.1(11) . . ?
C2 C3 H3 124.0 . . ?
C4 C3 H3 124.0 . . ?
C4 C1 B1 121.6(8) . . ?
C4 C1 S1 110.5(8) . . ?
B1 C1 S1 127.4(8) . . ?
C18 C17 C22 115.4(12) . . ?
C18 C17 B1 124.0(13) . . ?
C22 C17 B1 120.5(11) . . ?
C10 C5 C6 119.1(8) . . ?
C10 C5 C4 120.7(9) . . ?
C6 C5 C4 120.2(9) . . ?
C3 C2 S1 113.9(9) . . ?
C3 C2 H2 123.0 . . ?
S1 C2 H2 123.0 . . ?
C23 C24 C25 119.5(13) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C13 C14 C11 111.6(12) . . ?
C13 C14 H14 124.2 . . ?
C11 C14 H14 124.2 . . ?
N1 B1 C1 114.8(9) . . ?
N1 B1 C17 123.2(11) . . ?
C1 B1 C17 122.0(9) . . ?
C14 C13 S2 113.7(10) . . ?
C14 C13 H13 123.1 . . ?
S2 C13 H13 123.1 . . ?
C27 C26 C25 120.3(15) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C27 C28 C23 122.2(15) . . ?
C27 C28 H28 118.9 . . ?
C23 C28 H28 118.9 . . ?
N2 B2 C12 115.2(10) . . ?
N2 B2 C23 121.8(11) . . ?
C12 B2 C23 122.9(9) . . ?
C26 C25 C24 120.9(16) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C17 C22 C21 122.5(14) . . ?
C17 C22 H22 118.7 . . ?
C21 C22 H22 118.7 . . ?
C26 C27 C28 119.8(14) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C19 C20 C21 119.1(15) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 H20 120.4 . . ?
C19 C18 C17 121.4(16) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C20 C19 C18 124.0(16) . . ?
C20 C19 H19 118.0 . . ?
C18 C19 H19 118.0 . . ?
C22 C21 C20 117.3(17) . . ?
C22 C21 H21 121.3 . . ?
C20 C21 H21 121.3 . . ?
C9 C10 C5 121.1(10) . . ?
C9 C10 H10 119.5 . . ?
C5 C10 H10 119.5 . . ?
C29 C30 N2 109(2) . . ?
C29 C30 H30A 107.5 . . ?
N2 C30 H30A 110.1 . . ?
C29 C30 H30B 111.8 . . ?
N2 C30 H30B 109.6 . . ?
H30A C30 H30B 108.7 . . ?
N2 C16 C15 110(3) . . ?
N2 C16 H16A 110.0 . . ?
C15 C16 H16A 109.1 . . ?
N2 C16 H16B 109.8 . . ?
C15 C16 H16B 110.1 . . ?
H16A C16 H16B 108.3 . . ?
N1 C29 C30 113(2) . . ?
N1 C29 H29A 109.1 . . ?
C30 C29 H29A 109.1 . . ?
N1 C29 H29B 109.1 . . ?
C30 C29 H29B 109.1 . . ?
H29A C29 H29B 107.8 . . ?
N1 C15 C16 103(2) . . ?
N1 C15 H15A 111.2 . . ?
C16 C15 H15A 111.2 . . ?
N1 C15 H15B 111.2 . . ?
C16 C15 H15B 111.2 . . ?
H15A C15 H15B 109.1 . . ?

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
C13 S2 C12 C11 0.5(9) . . . . ?
C13 S2 C12 B2 173.0(10) . . . . ?
C9 C8 C7 C6 1.5(14) . . . . ?
C11 C8 C7 C6 -177.7(9) . . . . ?
C9 C8 C7 N2 180.0(10) . . . . ?
C11 C8 C7 N2 0.8(14) . . . . ?
B2 N2 C7 C8 0.0(15) . . . . ?
C30 N2 C7 C8 157.9(15) . . . . ?
C16 N2 C7 C8 -166.6(15) . . . . ?
B2 N2 C7 C6 178.4(10) . . . . ?
C30 N2 C7 C6 -23.7(18) . . . . ?
C16 N2 C7 C6 11.8(18) . . . . ?
B2 C12 C11 C14 -173.6(10) . . . . ?
S2 C12 C11 C14 -0.8(12) . . . . ?
B2 C12 C11 C8 3.7(16) . . . . ?
S2 C12 C11 C8 176.5(8) . . . . ?
C9 C8 C11 C12 178.2(11) . . . . ?
C7 C8 C11 C12 -2.6(15) . . . . ?
C9 C8 C11 C14 -4.9(17) . . . . ?
C7 C8 C11 C14 174.3(10) . . . . ?
C7 C8 C9 C10 -1.1(16) . . . . ?
C11 C8 C9 C10 178.1(10) . . . . ?
C8 C7 C6 C5 -0.6(13) . . . . ?
N2 C7 C6 C5 -179.1(9) . . . . ?
C8 C7 C6 N1 178.7(9) . . . . ?
N2 C7 C6 N1 0.2(14) . . . . ?
B1 N1 C6 C5 -0.3(16) . . . . ?
C29 N1 C6 C5 171.7(18) . . . . ?
C15 N1 C6 C5 -156.1(15) . . . . ?
B1 N1 C6 C7 -179.6(10) . . . . ?
C29 N1 C6 C7 -8(2) . . . . ?
C15 N1 C6 C7 24.6(19) . . . . ?
C1 C4 C3 C2 0.9(14) . . . . ?
C5 C4 C3 C2 178.0(11) . . . . ?
C3 C4 C1 B1 172.7(10) . . . . ?
C5 C4 C1 B1 -4.7(15) . . . . ?
C3 C4 C1 S1 0.0(12) . . . . ?
C5 C4 C1 S1 -177.3(8) . . . . ?
C2 S1 C1 C4 -0.7(9) . . . . ?
C2 S1 C1 B1 -172.8(10) . . . . ?
C7 C6 C5 C10 -0.7(15) . . . . ?
N1 C6 C5 C10 180.0(10) . . . . ?
C7 C6 C5 C4 178.7(9) . . . . ?
N1 C6 C5 C4 -0.6(14) . . . . ?
C1 C4 C5 C10 -177.5(10) . . . . ?
C3 C4 C5 C10 5.6(17) . . . . ?
C1 C4 C5 C6 3.1(15) . . . . ?
C3 C4 C5 C6 -173.8(10) . . . . ?
C4 C3 C2 S1 -1.5(14) . . . . ?
C1 S1 C2 C3 1.3(11) . . . . ?
C28 C23 C24 C25 2(2) . . . . ?
B2 C23 C24 C25 177.3(12) . . . . ?
C12 C11 C14 C13 0.8(15) . . . . ?
C8 C11 C14 C13 -176.3(12) . . . . ?
C6 N1 B1 C1 -1.1(16) . . . . ?
C29 N1 B1 C1 -172.7(19) . . . . ?
C15 N1 B1 C1 154.2(18) . . . . ?
C6 N1 B1 C17 180.0(10) . . . . ?
C29 N1 B1 C17 8(2) . . . . ?
C15 N1 B1 C17 -25(2) . . . . ?
C4 C1 B1 N1 3.6(15) . . . . ?
S1 C1 B1 N1 175.0(8) . . . . ?
C4 C1 B1 C17 -177.5(10) . . . . ?
S1 C1 B1 C17 -6.1(16) . . . . ?
C18 C17 B1 N1 114.2(15) . . . . ?
C22 C17 B1 N1 -70.4(16) . . . . ?
C18 C17 B1 C1 -64.7(17) . . . . ?
C22 C17 B1 C1 110.8(14) . . . . ?
C11 C14 C13 S2 -0.4(15) . . . . ?
C12 S2 C13 C14 0.0(11) . . . . ?
C24 C23 C28 C27 1(2) . . . . ?
B2 C23 C28 C27 -174.4(13) . . . . ?
C7 N2 B2 C12 0.9(15) . . . . ?
C30 N2 B2 C12 -155.3(17) . . . . ?
C16 N2 B2 C12 166.8(16) . . . . ?
C7 N2 B2 C23 -178.6(10) . . . . ?
C30 N2 B2 C23 25(2) . . . . ?
C16 N2 B2 C23 -13(2) . . . . ?
C11 C12 B2 N2 -2.8(16) . . . . ?
S2 C12 B2 N2 -174.4(8) . . . . ?
C11 C12 B2 C23 176.7(11) . . . . ?
S2 C12 B2 C23 5.0(16) . . . . ?
C24 C23 B2 N2 68.4(17) . . . . ?
C28 C23 B2 N2 -116.8(13) . . . . ?
C24 C23 B2 C12 -111.0(15) . . . . ?
C28 C23 B2 C12 63.7(16) . . . . ?
C27 C26 C25 C24 -5(3) . . . . ?
C23 C24 C25 C26 0(2) . . . . ?
C18 C17 C22 C21 -1(2) . . . . ?
B1 C17 C22 C21 -176.5(13) . . . . ?
C25 C26 C27 C28 8(3) . . . . ?
C23 C28 C27 C26 -6(3) . . . . ?
C22 C17 C18 C19 -1(3) . . . . ?
B1 C17 C18 C19 174.9(18) . . . . ?
C21 C20 C19 C18 -6(4) . . . . ?
C17 C18 C19 C20 4(4) . . . . ?
C17 C22 C21 C20 -1(3) . . . . ?
C19 C20 C21 C22 4(3) . . . . ?
C8 C9 C10 C5 -0.3(17) . . . . ?
C6 C5 C10 C9 1.2(16) . . . . ?
C4 C5 C10 C9 -178.2(10) . . . . ?
B2 N2 C30 C29 -149(2) . . . . ?
C7 N2 C30 C29 53(3) . . . . ?
B2 N2 C16 C15 146.6(18) . . . . ?
C7 N2 C16 C15 -47(3) . . . . ?
B1 N1 C29 C30 -149.6(19) . . . . ?
C6 N1 C29 C30 38(3) . . . . ?
N2 C30 C29 N1 -61(3) . . . . ?
B1 N1 C15 C16 147(2) . . . . ?
C6 N1 C15 C16 -56(3) . . . . ?
N2 C16 C15 N1 66(3) . . . . ?

_refine_diff_density_max         1.128
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.133



