 
data_b_a
 
_audit_creation_method            'SHELXL-2018/3'
_shelx_SHELXL_version_number      '2018/3'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C21 H26 B N3 O7 S' 
_chemical_formula_weight          475.32

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0033   0.0016
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H'  'H'   0.0000   0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N'  'N'   0.0061   0.0033
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 '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'
 'B'  'B'   0.0013   0.0007
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       monoclinic
_space_group_IT_number            14
_space_group_name_H-M_alt         'P 21/c'
_space_group_name_Hall            '-P 2ybc'
 
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y-1/2, z-1/2'
 
_cell_length_a                    40.1484(11)
_cell_length_b                    10.5557(3)
_cell_length_c                    11.3092(3)
_cell_angle_alpha                 90
_cell_angle_beta                  97.518(3)
_cell_angle_gamma                 90
_cell_volume                      4751.6(2)
_cell_formula_units_Z             8
_cell_measurement_temperature     120(2)
_cell_measurement_reflns_used   13906
_cell_measurement_theta_min     2.6270
_cell_measurement_theta_max     29.9350
 
_exptl_crystal_description          plate
_exptl_crystal_colour               'colourless'
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.329          
_exptl_crystal_F_000              2000
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.150
_exptl_crystal_size_mid           0.100
_exptl_crystal_size_min           0.030
_exptl_absorpt_coefficient_mu     0.182
_shelx_estimated_absorpt_T_min    0.973
_shelx_estimated_absorpt_T_max    0.995
_exptl_absorpt_correction_type            multi-scan
_exptl_absorpt_correction_T_min                   0.57849
_exptl_absorpt_correction_T_max                   1.00000
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       120(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source                      'Rotating Anode MicroMax-007HF DW 1.2 kW'
_diffrn_measurement_device_type     'AFC11 (Right): Eulerian 3 circle'
_diffrn_measurement_method          'Profile data from ω-scans'
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             48482
_diffrn_reflns_av_unetI/netI      0.0409
_diffrn_reflns_av_R_equivalents   0.0762
_diffrn_reflns_limit_h_min        -48
_diffrn_reflns_limit_h_max        48
_diffrn_reflns_limit_k_min        -12
_diffrn_reflns_limit_k_max        11
_diffrn_reflns_limit_l_min        -12
_diffrn_reflns_limit_l_max        13
_diffrn_reflns_theta_min          1.996
_diffrn_reflns_theta_max          25.350
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   0.997
_diffrn_measured_fraction_theta_full  0.997
_diffrn_reflns_Laue_measured_fraction_max    0.997
_diffrn_reflns_Laue_measured_fraction_full   0.997
_diffrn_reflns_point_group_measured_fraction_max   0.997
_diffrn_reflns_point_group_measured_fraction_full  0.997
_reflns_number_total              8680
_reflns_number_gt                 7098
_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
;
Rigaku CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)
MSCServDetCCD = {5.7.3.4}
;
_computing_cell_refinement     'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction      'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution     'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0480P)²+13.6720P] 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          8680
_refine_ls_number_parameters      605
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0973
_refine_ls_R_factor_gt            0.0821
_refine_ls_wR_factor_ref          0.1961
_refine_ls_wR_factor_gt           0.1893
_refine_ls_goodness_of_fit_ref    1.216
_refine_ls_restrained_S_all       1.216
_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
S1_1 S 0.10436(3) 0.25243(10) 0.09071(10) 0.0298(3) Uani 1 1 d . . . . .
O1_1 O 0.00087(7) 0.3928(2) 0.1836(2) 0.0256(6) Uani 1 1 d . . . . .
O2_1 O -0.04960(8) 0.4733(3) 0.1146(3) 0.0390(8) Uani 1 1 d . . . . .
O3_1 O 0.03139(7) 0.4080(3) 0.3840(2) 0.0249(6) Uani 1 1 d . . . . .
O4_1 O 0.03973(7) 0.5103(3) 0.5591(2) 0.0315(7) Uani 1 1 d . . . . .
O5_1 O 0.17055(8) 0.2315(3) 0.1185(3) 0.0454(9) Uani 1 1 d . . . . .
O6_1 O 0.20793(8) 0.3130(4) 0.2672(3) 0.0459(9) Uani 1 1 d . . . . .
N1_1 N 0.03011(8) 0.5873(3) 0.2519(3) 0.0226(7) Uani 1 1 d . . . . .
N2_1 N 0.09589(8) 0.3961(3) 0.2693(3) 0.0255(7) Uani 1 1 d . . . . .
N3_1 N 0.15272(8) 0.3507(3) 0.2646(3) 0.0293(8) Uani 1 1 d . . . . .
C1_1 C 0.11879(10) 0.3398(4) 0.2172(4) 0.0269(9) Uani 1 1 d . . . . .
C2_1 C 0.06413(10) 0.2984(4) 0.1093(4) 0.0271(9) Uani 1 1 d . . . . .
H2_1 H 0.044582 0.274686 0.057390 0.033 Uiso 1 1 calc R U . . .
C3_1 C 0.06384(9) 0.3720(4) 0.2064(3) 0.0214(8) Uani 1 1 d . . . . .
C4_1 C -0.02156(10) 0.4864(4) 0.1671(3) 0.0273(9) Uani 1 1 d . . . . .
C5_1 C -0.00721(10) 0.6081(4) 0.2218(4) 0.0265(9) Uani 1 1 d . . . . .
H5A_1 H -0.017369 0.628413 0.294759 0.032 Uiso 1 1 calc R U . . .
H5AB_1 H -0.011736 0.679078 0.164731 0.032 Uiso 1 1 calc R U . . .
C6_1 C 0.03801(9) 0.5098(4) 0.4517(3) 0.0243(8) Uani 1 1 d . . . . .
C7_1 C 0.04300(10) 0.6251(4) 0.3763(3) 0.0269(9) Uani 1 1 d . . . . .
H7A_1 H 0.030266 0.698381 0.401592 0.032 Uiso 1 1 calc R U . . .
H7AB_1 H 0.067083 0.648096 0.382999 0.032 Uiso 1 1 calc R U . . .
O7_1 O 0.15084(9) 0.9589(3) 0.3083(3) 0.0520(9) Uani 1 1 d . . . . .
C8_1 C 0.04913(12) 0.6505(4) 0.1631(4) 0.0354(10) Uani 1 1 d . . . . .
H8A_1 H 0.041461 0.617413 0.083242 0.053 Uiso 1 1 calc R U . . .
H8B_1 H 0.073182 0.633484 0.183619 0.053 Uiso 1 1 calc R U . . .
H8C_1 H 0.045195 0.742126 0.164361 0.053 Uiso 1 1 calc R U . . .
C9_1 C 0.17706(10) 0.2914(4) 0.2083(4) 0.0323(10) Uani 1 1 d . . . . .
C10_1 C 0.23757(11) 0.2544(6) 0.2218(5) 0.0477(13) Uani 1 1 d . . . . .
C11_1 C 0.23970(15) 0.3034(11) 0.1000(6) 0.108(4) Uani 1 1 d . . . . .
H11A_1 H 0.261793 0.283056 0.077113 0.161 Uiso 1 1 calc R U . . .
H11B_1 H 0.236572 0.395487 0.099047 0.161 Uiso 1 1 calc R U . . .
H11C_1 H 0.222140 0.264001 0.043534 0.161 Uiso 1 1 calc R U . . .
C12_1 C 0.2347(2) 0.1146(7) 0.2311(11) 0.125(4) Uani 1 1 d . . . . .
H12A_1 H 0.212514 0.092554 0.251909 0.187 Uiso 1 1 calc R U . . .
H12B_1 H 0.252121 0.083116 0.292997 0.187 Uiso 1 1 calc R U . . .
H12C_1 H 0.237692 0.075815 0.154390 0.187 Uiso 1 1 calc R U . . .
C13_1 C 0.26667(14) 0.3030(9) 0.3080(6) 0.081(2) Uani 1 1 d . . . . .
H13A_1 H 0.287550 0.263670 0.290028 0.121 Uiso 1 1 calc R U . . .
H13B_1 H 0.263074 0.281682 0.389661 0.121 Uiso 1 1 calc R U . . .
H13C_1 H 0.268287 0.395182 0.300078 0.121 Uiso 1 1 calc R U . . .
C14_1 C 0.15991(10) 0.4262(4) 0.3743(4) 0.0306(9) Uani 1 1 d . . . . .
H14A_1 H 0.183274 0.409420 0.410736 0.037 Uiso 1 1 calc R U . . .
H14B_1 H 0.144745 0.398666 0.431718 0.037 Uiso 1 1 calc R U . . .
C15_1 C 0.15560(10) 0.5663(4) 0.3532(4) 0.0281(9) Uani 1 1 d . . . . .
C16_1 C 0.14037(11) 0.6413(4) 0.4327(4) 0.0340(10) Uani 1 1 d . . . . .
H16_1 H 0.131364 0.601367 0.496794 0.041 Uiso 1 1 calc R U . . .
C17_1 C 0.13794(11) 0.7716(5) 0.4214(4) 0.0363(10) Uani 1 1 d . . . . .
H17_1 H 0.127565 0.819963 0.477238 0.044 Uiso 1 1 calc R U . . .
C18_1 C 0.15088(11) 0.8313(4) 0.3271(4) 0.0373(11) Uani 1 1 d . . . . .
C19_1 C 0.16583(11) 0.7579(5) 0.2472(4) 0.0374(11) Uani 1 1 d . . . . .
H19_1 H 0.174640 0.797599 0.182625 0.045 Uiso 1 1 calc R U . . .
C20_1 C 0.16815(11) 0.6275(5) 0.2599(4) 0.0339(10) Uani 1 1 d . . . . .
H20_1 H 0.178505 0.579261 0.203826 0.041 Uiso 1 1 calc R U . . .
C21_1 C 0.13640(15) 1.0376(5) 0.3921(6) 0.0564(15) Uani 1 1 d . . . . .
H21A_1 H 0.138818 1.126846 0.370934 0.085 Uiso 1 1 calc R U . . .
H21B_1 H 0.148034 1.022388 0.472509 0.085 Uiso 1 1 calc R U . . .
H21C_1 H 0.112521 1.017121 0.389852 0.085 Uiso 1 1 calc R U . . .
B1_1 B 0.03234(11) 0.4316(4) 0.2544(4) 0.0210(9) Uani 1 1 d . . . . .
S1_2 S 0.39665(3) 0.74551(10) 0.48673(9) 0.0293(3) Uani 1 1 d . . . . .
O1_2 O 0.49945(7) 0.6074(2) 0.6833(2) 0.0254(6) Uani 1 1 d . . . . .
O2_2 O 0.55018(8) 0.5284(3) 0.6641(3) 0.0378(8) Uani 1 1 d . . . . .
O3_2 O 0.46832(7) 0.5920(2) 0.8536(2) 0.0240(6) Uani 1 1 d . . . . .
O4_2 O 0.46016(7) 0.4888(3) 1.0201(2) 0.0309(7) Uani 1 1 d . . . . .
O5_2 O 0.33059(8) 0.7643(3) 0.4466(3) 0.0438(8) Uani 1 1 d . . . . .
O6_2 O 0.29267(8) 0.6731(4) 0.5522(3) 0.0484(9) Uani 1 1 d . . . . .
N1_2 N 0.40438(8) 0.6012(3) 0.6742(3) 0.0257(7) Uani 1 1 d . . . . .
N2_2 N 0.47044(8) 0.4124(3) 0.7234(3) 0.0225(7) Uani 1 1 d . . . . .
N3_2 N 0.34748(9) 0.6437(3) 0.6106(3) 0.0306(8) Uani 1 1 d . . . . .
C1_2 C 0.38164(10) 0.6565(4) 0.5988(4) 0.0277(9) Uani 1 1 d . . . . .
C2_2 C 0.43664(10) 0.7015(4) 0.5468(3) 0.0259(9) Uani 1 1 d . . . . .
H2_2 H 0.456441 0.726956 0.515577 0.031 Uiso 1 1 calc R U . . .
C3_2 C 0.43651(10) 0.6265(3) 0.6439(3) 0.0222(8) Uani 1 1 d . . . . .
C4_2 C 0.52227(10) 0.5143(4) 0.6881(3) 0.0265(9) Uani 1 1 d . . . . .
C5_2 C 0.50770(10) 0.3925(4) 0.7295(4) 0.0260(9) Uani 1 1 d . . . . .
H5A_2 H 0.512484 0.321277 0.677318 0.031 Uiso 1 1 calc R U . . .
H5AB_2 H 0.517620 0.372724 0.812287 0.031 Uiso 1 1 calc R U . . .
C6_2 C 0.46194(9) 0.4893(4) 0.9151(3) 0.0239(8) Uani 1 1 d . . . . .
C7_2 C 0.45693(11) 0.3742(4) 0.8349(3) 0.0256(9) Uani 1 1 d . . . . .
H7A_2 H 0.469385 0.300434 0.872334 0.031 Uiso 1 1 calc R U . . .
H7AB_2 H 0.432819 0.352062 0.817988 0.031 Uiso 1 1 calc R U . . .
O7_2 O 0.34980(9) 0.0368(3) 0.6561(3) 0.0503(9) Uani 1 1 d . . . . .
C8_2 C 0.45178(13) 0.3491(4) 0.6159(4) 0.0366(11) Uani 1 1 d . . . . .
H8A_2 H 0.459959 0.381497 0.543780 0.055 Uiso 1 1 calc R U . . .
H8B_2 H 0.427718 0.367054 0.612269 0.055 Uiso 1 1 calc R U . . .
H8C_2 H 0.455461 0.257395 0.621418 0.055 Uiso 1 1 calc R U . . .
C9_2 C 0.32361(11) 0.7006(4) 0.5285(4) 0.0350(10) Uani 1 1 d . . . . .
C10_2 C 0.26346(11) 0.7314(6) 0.4774(5) 0.0500(14) Uani 1 1 d . . . . .
C11_2 C 0.26271(15) 0.6943(9) 0.3501(6) 0.088(3) Uani 1 1 d . . . . .
H11A_2 H 0.240315 0.710771 0.307203 0.133 Uiso 1 1 calc R U . . .
H11B_2 H 0.267915 0.603896 0.345263 0.133 Uiso 1 1 calc R U . . .
H11C_2 H 0.279425 0.743801 0.314122 0.133 Uiso 1 1 calc R U . . .
C12_2 C 0.26503(19) 0.8711(8) 0.4965(8) 0.095(3) Uani 1 1 d . . . . .
H12A_2 H 0.280643 0.908483 0.446547 0.143 Uiso 1 1 calc R U . . .
H12B_2 H 0.272868 0.888961 0.580571 0.143 Uiso 1 1 calc R U . . .
H12C_2 H 0.242625 0.907642 0.474925 0.143 Uiso 1 1 calc R U . . .
C13_2 C 0.23424(14) 0.6733(10) 0.5304(6) 0.093(3) Uani 1 1 d . . . . .
H13A_2 H 0.213158 0.710617 0.492464 0.140 Uiso 1 1 calc R U . . .
H13B_2 H 0.236787 0.690055 0.616310 0.140 Uiso 1 1 calc R U . . .
H13C_2 H 0.233877 0.581622 0.516590 0.140 Uiso 1 1 calc R U . . .
C14_2 C 0.33976(11) 0.5694(4) 0.7142(4) 0.0314(10) Uani 1 1 d . . . . .
H14A_2 H 0.316388 0.587263 0.728215 0.038 Uiso 1 1 calc R U . . .
H14B_2 H 0.354885 0.596436 0.785992 0.038 Uiso 1 1 calc R U . . .
C15_2 C 0.34374(10) 0.4284(4) 0.6967(4) 0.0277(9) Uani 1 1 d . . . . .
C16_2 C 0.35942(11) 0.3554(4) 0.7905(4) 0.0327(10) Uani 1 1 d . . . . .
H16_2 H 0.368270 0.395838 0.862941 0.039 Uiso 1 1 calc R U . . .
C17_2 C 0.36239(11) 0.2244(4) 0.7805(4) 0.0344(10) Uani 1 1 d . . . . .
H17_2 H 0.373288 0.176132 0.845182 0.041 Uiso 1 1 calc R U . . .
C18_2 C 0.34930(11) 0.1655(4) 0.6753(4) 0.0332(10) Uani 1 1 d . . . . .
C19_2 C 0.33397(11) 0.2372(5) 0.5798(4) 0.0354(10) Uani 1 1 d . . . . .
H19_2 H 0.325538 0.197413 0.506600 0.042 Uiso 1 1 calc R U . . .
C20_2 C 0.33117(11) 0.3671(4) 0.5927(4) 0.0345(10) Uani 1 1 d . . . . .
H20_2 H 0.320279 0.415387 0.527996 0.041 Uiso 1 1 calc R U . . .
C21_2 C 0.36418(15) -0.0395(5) 0.7526(6) 0.0555(14) Uani 1 1 d . . . . .
H21A_2 H 0.360434 -0.129068 0.732288 0.083 Uiso 1 1 calc R U . . .
H21B_2 H 0.353680 -0.019282 0.823803 0.083 Uiso 1 1 calc R U . . .
H21C_2 H 0.388369 -0.022895 0.768449 0.083 Uiso 1 1 calc R U . . .
B1_2 B 0.46766(11) 0.5681(4) 0.7235(4) 0.0216(9) 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
S1_1 C2_1 1.726(4) . ?
S1_1 C1_1 1.736(4) . ?
O1_1 C4_1 1.334(5) . ?
O1_1 B1_1 1.463(5) . ?
O2_1 C4_1 1.210(5) . ?
O3_1 C6_1 1.326(5) . ?
O3_1 B1_1 1.492(5) . ?
O4_1 C6_1 1.208(5) . ?
O5_1 C9_1 1.196(5) . ?
O6_1 C9_1 1.347(5) . ?
O6_1 C10_1 1.490(5) . ?
N1_1 C7_1 1.489(5) . ?
N1_1 C8_1 1.495(5) . ?
N1_1 C5_1 1.508(5) . ?
N1_1 B1_1 1.646(5) . ?
N2_1 C1_1 1.299(5) . ?
N2_1 C3_1 1.409(5) . ?
N3_1 C9_1 1.384(5) . ?
N3_1 C1_1 1.402(5) . ?
N3_1 C14_1 1.471(5) . ?
C2_1 C3_1 1.347(5) . ?
C2_1 H2_1 0.9500 . ?
C3_1 B1_1 1.571(5) . ?
C4_1 C5_1 1.508(6) . ?
C5_1 H5A_1 0.9900 . ?
C5_1 H5AB_1 0.9900 . ?
C6_1 C7_1 1.514(6) . ?
C7_1 H7A_1 0.9900 . ?
C7_1 H7AB_1 0.9900 . ?
O7_1 C18_1 1.364(6) . ?
O7_1 C21_1 1.438(6) . ?
C8_1 H8A_1 0.9800 . ?
C8_1 H8B_1 0.9800 . ?
C8_1 H8C_1 0.9800 . ?
C10_1 C11_1 1.484(8) . ?
C10_1 C12_1 1.485(10) . ?
C10_1 C13_1 1.510(8) . ?
C11_1 H11A_1 0.9800 . ?
C11_1 H11B_1 0.9800 . ?
C11_1 H11C_1 0.9800 . ?
C12_1 H12A_1 0.9800 . ?
C12_1 H12B_1 0.9800 . ?
C12_1 H12C_1 0.9800 . ?
C13_1 H13A_1 0.9800 . ?
C13_1 H13B_1 0.9800 . ?
C13_1 H13C_1 0.9800 . ?
C14_1 C15_1 1.504(6) . ?
C14_1 H14A_1 0.9900 . ?
C14_1 H14B_1 0.9900 . ?
C15_1 C20_1 1.387(6) . ?
C15_1 C16_1 1.398(6) . ?
C16_1 C17_1 1.384(7) . ?
C16_1 H16_1 0.9500 . ?
C17_1 C18_1 1.396(6) . ?
C17_1 H17_1 0.9500 . ?
C18_1 C19_1 1.385(7) . ?
C19_1 C20_1 1.386(7) . ?
C19_1 H19_1 0.9500 . ?
C20_1 H20_1 0.9500 . ?
C21_1 H21A_1 0.9800 . ?
C21_1 H21B_1 0.9800 . ?
C21_1 H21C_1 0.9800 . ?
S1_2 C2_2 1.723(4) . ?
S1_2 C1_2 1.747(4) . ?
O1_2 C4_2 1.340(5) . ?
O1_2 B1_2 1.470(5) . ?
O2_2 C4_2 1.196(5) . ?
O3_2 C6_2 1.331(5) . ?
O3_2 B1_2 1.489(5) . ?
O4_2 C6_2 1.199(5) . ?
O5_2 C9_2 1.207(5) . ?
O6_2 C9_2 1.337(5) . ?
O6_2 C10_2 1.487(6) . ?
N1_2 C1_2 1.303(5) . ?
N1_2 C3_2 1.403(5) . ?
N2_2 C7_2 1.492(5) . ?
N2_2 C8_2 1.499(5) . ?
N2_2 C5_2 1.503(5) . ?
N2_2 B1_2 1.647(5) . ?
N3_2 C9_2 1.382(6) . ?
N3_2 C1_2 1.402(5) . ?
N3_2 C14_2 1.476(5) . ?
C2_2 C3_2 1.354(5) . ?
C2_2 H2_2 0.9500 . ?
C3_2 B1_2 1.569(6) . ?
C4_2 C5_2 1.513(6) . ?
C5_2 H5A_2 0.9900 . ?
C5_2 H5AB_2 0.9900 . ?
C6_2 C7_2 1.514(5) . ?
C7_2 H7A_2 0.9900 . ?
C7_2 H7AB_2 0.9900 . ?
O7_2 C18_2 1.376(5) . ?
O7_2 C21_2 1.417(6) . ?
C8_2 H8A_2 0.9800 . ?
C8_2 H8B_2 0.9800 . ?
C8_2 H8C_2 0.9800 . ?
C10_2 C11_2 1.488(8) . ?
C10_2 C12_2 1.490(10) . ?
C10_2 C13_2 1.515(8) . ?
C11_2 H11A_2 0.9800 . ?
C11_2 H11B_2 0.9800 . ?
C11_2 H11C_2 0.9800 . ?
C12_2 H12A_2 0.9800 . ?
C12_2 H12B_2 0.9800 . ?
C12_2 H12C_2 0.9800 . ?
C13_2 H13A_2 0.9800 . ?
C13_2 H13B_2 0.9800 . ?
C13_2 H13C_2 0.9800 . ?
C14_2 C15_2 1.513(6) . ?
C14_2 H14A_2 0.9900 . ?
C14_2 H14B_2 0.9900 . ?
C15_2 C20_2 1.379(6) . ?
C15_2 C16_2 1.393(6) . ?
C16_2 C17_2 1.394(6) . ?
C16_2 H16_2 0.9500 . ?
C17_2 C18_2 1.384(6) . ?
C17_2 H17_2 0.9500 . ?
C18_2 C19_2 1.395(6) . ?
C19_2 C20_2 1.385(7) . ?
C19_2 H19_2 0.9500 . ?
C20_2 H20_2 0.9500 . ?
C21_2 H21A_2 0.9800 . ?
C21_2 H21B_2 0.9800 . ?
C21_2 H21C_2 0.9800 . ?
 
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_1 S1_1 C1_1 88.12(19) . . ?
C4_1 O1_1 B1_1 112.8(3) . . ?
C6_1 O3_1 B1_1 113.8(3) . . ?
C9_1 O6_1 C10_1 118.9(4) . . ?
C7_1 N1_1 C8_1 111.7(3) . . ?
C7_1 N1_1 C5_1 112.7(3) . . ?
C8_1 N1_1 C5_1 111.3(3) . . ?
C7_1 N1_1 B1_1 103.9(3) . . ?
C8_1 N1_1 B1_1 115.2(3) . . ?
C5_1 N1_1 B1_1 101.5(3) . . ?
C1_1 N2_1 C3_1 110.0(3) . . ?
C9_1 N3_1 C1_1 119.7(4) . . ?
C9_1 N3_1 C14_1 124.1(3) . . ?
C1_1 N3_1 C14_1 116.2(3) . . ?
N2_1 C1_1 N3_1 119.9(4) . . ?
N2_1 C1_1 S1_1 115.9(3) . . ?
N3_1 C1_1 S1_1 124.2(3) . . ?
C3_1 C2_1 S1_1 111.7(3) . . ?
C3_1 C2_1 H2_1 124.2 . . ?
S1_1 C2_1 H2_1 124.2 . . ?
C2_1 C3_1 N2_1 114.3(3) . . ?
C2_1 C3_1 B1_1 127.3(4) . . ?
N2_1 C3_1 B1_1 118.5(3) . . ?
O2_1 C4_1 O1_1 123.5(4) . . ?
O2_1 C4_1 C5_1 125.4(4) . . ?
O1_1 C4_1 C5_1 111.1(3) . . ?
C4_1 C5_1 N1_1 106.5(3) . . ?
C4_1 C5_1 H5A_1 110.4 . . ?
N1_1 C5_1 H5A_1 110.4 . . ?
C4_1 C5_1 H5AB_1 110.4 . . ?
N1_1 C5_1 H5AB_1 110.4 . . ?
H5A_1 C5_1 H5AB_1 108.6 . . ?
O4_1 C6_1 O3_1 124.4(4) . . ?
O4_1 C6_1 C7_1 124.7(4) . . ?
O3_1 C6_1 C7_1 110.9(3) . . ?
N1_1 C7_1 C6_1 105.2(3) . . ?
N1_1 C7_1 H7A_1 110.7 . . ?
C6_1 C7_1 H7A_1 110.7 . . ?
N1_1 C7_1 H7AB_1 110.7 . . ?
C6_1 C7_1 H7AB_1 110.7 . . ?
H7A_1 C7_1 H7AB_1 108.8 . . ?
C18_1 O7_1 C21_1 117.4(4) . . ?
N1_1 C8_1 H8A_1 109.5 . . ?
N1_1 C8_1 H8B_1 109.5 . . ?
H8A_1 C8_1 H8B_1 109.5 . . ?
N1_1 C8_1 H8C_1 109.5 . . ?
H8A_1 C8_1 H8C_1 109.5 . . ?
H8B_1 C8_1 H8C_1 109.5 . . ?
O5_1 C9_1 O6_1 126.4(4) . . ?
O5_1 C9_1 N3_1 122.7(4) . . ?
O6_1 C9_1 N3_1 110.8(4) . . ?
C11_1 C10_1 C12_1 115.2(7) . . ?
C11_1 C10_1 O6_1 108.7(5) . . ?
C12_1 C10_1 O6_1 108.4(5) . . ?
C11_1 C10_1 C13_1 110.3(5) . . ?
C12_1 C10_1 C13_1 110.6(6) . . ?
O6_1 C10_1 C13_1 102.8(4) . . ?
C10_1 C11_1 H11A_1 109.5 . . ?
C10_1 C11_1 H11B_1 109.5 . . ?
H11A_1 C11_1 H11B_1 109.5 . . ?
C10_1 C11_1 H11C_1 109.5 . . ?
H11A_1 C11_1 H11C_1 109.5 . . ?
H11B_1 C11_1 H11C_1 109.5 . . ?
C10_1 C12_1 H12A_1 109.5 . . ?
C10_1 C12_1 H12B_1 109.5 . . ?
H12A_1 C12_1 H12B_1 109.5 . . ?
C10_1 C12_1 H12C_1 109.5 . . ?
H12A_1 C12_1 H12C_1 109.5 . . ?
H12B_1 C12_1 H12C_1 109.5 . . ?
C10_1 C13_1 H13A_1 109.5 . . ?
C10_1 C13_1 H13B_1 109.5 . . ?
H13A_1 C13_1 H13B_1 109.5 . . ?
C10_1 C13_1 H13C_1 109.5 . . ?
H13A_1 C13_1 H13C_1 109.5 . . ?
H13B_1 C13_1 H13C_1 109.5 . . ?
N3_1 C14_1 C15_1 113.1(3) . . ?
N3_1 C14_1 H14A_1 109.0 . . ?
C15_1 C14_1 H14A_1 109.0 . . ?
N3_1 C14_1 H14B_1 109.0 . . ?
C15_1 C14_1 H14B_1 109.0 . . ?
H14A_1 C14_1 H14B_1 107.8 . . ?
C20_1 C15_1 C16_1 117.3(4) . . ?
C20_1 C15_1 C14_1 122.2(4) . . ?
C16_1 C15_1 C14_1 120.4(4) . . ?
C17_1 C16_1 C15_1 122.4(4) . . ?
C17_1 C16_1 H16_1 118.8 . . ?
C15_1 C16_1 H16_1 118.8 . . ?
C16_1 C17_1 C18_1 119.4(4) . . ?
C16_1 C17_1 H17_1 120.3 . . ?
C18_1 C17_1 H17_1 120.3 . . ?
O7_1 C18_1 C19_1 116.3(4) . . ?
O7_1 C18_1 C17_1 124.9(4) . . ?
C19_1 C18_1 C17_1 118.8(4) . . ?
C18_1 C19_1 C20_1 121.2(4) . . ?
C18_1 C19_1 H19_1 119.4 . . ?
C20_1 C19_1 H19_1 119.4 . . ?
C19_1 C20_1 C15_1 121.0(4) . . ?
C19_1 C20_1 H20_1 119.5 . . ?
C15_1 C20_1 H20_1 119.5 . . ?
O7_1 C21_1 H21A_1 109.5 . . ?
O7_1 C21_1 H21B_1 109.5 . . ?
H21A_1 C21_1 H21B_1 109.5 . . ?
O7_1 C21_1 H21C_1 109.5 . . ?
H21A_1 C21_1 H21C_1 109.5 . . ?
H21B_1 C21_1 H21C_1 109.5 . . ?
O1_1 B1_1 O3_1 111.1(3) . . ?
O1_1 B1_1 C3_1 112.1(3) . . ?
O3_1 B1_1 C3_1 113.4(3) . . ?
O1_1 B1_1 N1_1 103.3(3) . . ?
O3_1 B1_1 N1_1 100.1(3) . . ?
C3_1 B1_1 N1_1 116.0(3) . . ?
C2_2 S1_2 C1_2 87.77(19) . . ?
C4_2 O1_2 B1_2 113.4(3) . . ?
C6_2 O3_2 B1_2 113.5(3) . . ?
C9_2 O6_2 C10_2 118.7(4) . . ?
C1_2 N1_2 C3_2 110.1(3) . . ?
C7_2 N2_2 C8_2 111.5(3) . . ?
C7_2 N2_2 C5_2 113.1(3) . . ?
C8_2 N2_2 C5_2 111.4(3) . . ?
C7_2 N2_2 B1_2 103.7(3) . . ?
C8_2 N2_2 B1_2 114.7(3) . . ?
C5_2 N2_2 B1_2 101.9(3) . . ?
C9_2 N3_2 C1_2 119.6(3) . . ?
C9_2 N3_2 C14_2 124.4(4) . . ?
C1_2 N3_2 C14_2 115.9(3) . . ?
N1_2 C1_2 N3_2 120.3(4) . . ?
N1_2 C1_2 S1_2 115.9(3) . . ?
N3_2 C1_2 S1_2 123.8(3) . . ?
C3_2 C2_2 S1_2 112.0(3) . . ?
C3_2 C2_2 H2_2 124.0 . . ?
S1_2 C2_2 H2_2 124.0 . . ?
C2_2 C3_2 N1_2 114.2(3) . . ?
C2_2 C3_2 B1_2 127.4(4) . . ?
N1_2 C3_2 B1_2 118.3(3) . . ?
O2_2 C4_2 O1_2 123.7(4) . . ?
O2_2 C4_2 C5_2 126.0(4) . . ?
O1_2 C4_2 C5_2 110.3(3) . . ?
N2_2 C5_2 C4_2 106.8(3) . . ?
N2_2 C5_2 H5A_2 110.4 . . ?
C4_2 C5_2 H5A_2 110.4 . . ?
N2_2 C5_2 H5AB_2 110.4 . . ?
C4_2 C5_2 H5AB_2 110.4 . . ?
H5A_2 C5_2 H5AB_2 108.6 . . ?
O4_2 C6_2 O3_2 124.2(4) . . ?
O4_2 C6_2 C7_2 124.7(4) . . ?
O3_2 C6_2 C7_2 111.1(3) . . ?
N2_2 C7_2 C6_2 104.8(3) . . ?
N2_2 C7_2 H7A_2 110.8 . . ?
C6_2 C7_2 H7A_2 110.8 . . ?
N2_2 C7_2 H7AB_2 110.8 . . ?
C6_2 C7_2 H7AB_2 110.8 . . ?
H7A_2 C7_2 H7AB_2 108.9 . . ?
C18_2 O7_2 C21_2 116.9(4) . . ?
N2_2 C8_2 H8A_2 109.5 . . ?
N2_2 C8_2 H8B_2 109.5 . . ?
H8A_2 C8_2 H8B_2 109.5 . . ?
N2_2 C8_2 H8C_2 109.5 . . ?
H8A_2 C8_2 H8C_2 109.5 . . ?
H8B_2 C8_2 H8C_2 109.5 . . ?
O5_2 C9_2 O6_2 126.2(4) . . ?
O5_2 C9_2 N3_2 123.2(4) . . ?
O6_2 C9_2 N3_2 110.6(4) . . ?
O6_2 C10_2 C11_2 110.9(5) . . ?
O6_2 C10_2 C12_2 108.2(5) . . ?
C11_2 C10_2 C12_2 113.3(6) . . ?
O6_2 C10_2 C13_2 101.6(4) . . ?
C11_2 C10_2 C13_2 110.9(5) . . ?
C12_2 C10_2 C13_2 111.3(6) . . ?
C10_2 C11_2 H11A_2 109.5 . . ?
C10_2 C11_2 H11B_2 109.5 . . ?
H11A_2 C11_2 H11B_2 109.5 . . ?
C10_2 C11_2 H11C_2 109.5 . . ?
H11A_2 C11_2 H11C_2 109.5 . . ?
H11B_2 C11_2 H11C_2 109.5 . . ?
C10_2 C12_2 H12A_2 109.5 . . ?
C10_2 C12_2 H12B_2 109.5 . . ?
H12A_2 C12_2 H12B_2 109.5 . . ?
C10_2 C12_2 H12C_2 109.5 . . ?
H12A_2 C12_2 H12C_2 109.5 . . ?
H12B_2 C12_2 H12C_2 109.5 . . ?
C10_2 C13_2 H13A_2 109.5 . . ?
C10_2 C13_2 H13B_2 109.5 . . ?
H13A_2 C13_2 H13B_2 109.5 . . ?
C10_2 C13_2 H13C_2 109.5 . . ?
H13A_2 C13_2 H13C_2 109.5 . . ?
H13B_2 C13_2 H13C_2 109.5 . . ?
N3_2 C14_2 C15_2 112.5(4) . . ?
N3_2 C14_2 H14A_2 109.1 . . ?
C15_2 C14_2 H14A_2 109.1 . . ?
N3_2 C14_2 H14B_2 109.1 . . ?
C15_2 C14_2 H14B_2 109.1 . . ?
H14A_2 C14_2 H14B_2 107.8 . . ?
C20_2 C15_2 C16_2 118.0(4) . . ?
C20_2 C15_2 C14_2 122.7(4) . . ?
C16_2 C15_2 C14_2 119.3(4) . . ?
C15_2 C16_2 C17_2 121.4(4) . . ?
C15_2 C16_2 H16_2 119.3 . . ?
C17_2 C16_2 H16_2 119.3 . . ?
C18_2 C17_2 C16_2 119.3(4) . . ?
C18_2 C17_2 H17_2 120.4 . . ?
C16_2 C17_2 H17_2 120.4 . . ?
O7_2 C18_2 C17_2 124.6(4) . . ?
O7_2 C18_2 C19_2 115.3(4) . . ?
C17_2 C18_2 C19_2 120.1(4) . . ?
C20_2 C19_2 C18_2 119.3(4) . . ?
C20_2 C19_2 H19_2 120.3 . . ?
C18_2 C19_2 H19_2 120.3 . . ?
C15_2 C20_2 C19_2 121.9(4) . . ?
C15_2 C20_2 H20_2 119.0 . . ?
C19_2 C20_2 H20_2 119.0 . . ?
O7_2 C21_2 H21A_2 109.5 . . ?
O7_2 C21_2 H21B_2 109.5 . . ?
H21A_2 C21_2 H21B_2 109.5 . . ?
O7_2 C21_2 H21C_2 109.5 . . ?
H21A_2 C21_2 H21C_2 109.5 . . ?
H21B_2 C21_2 H21C_2 109.5 . . ?
O1_2 B1_2 O3_2 110.7(3) . . ?
O1_2 B1_2 C3_2 111.8(3) . . ?
O3_2 B1_2 C3_2 114.2(3) . . ?
O1_2 B1_2 N2_2 102.7(3) . . ?
O3_2 B1_2 N2_2 100.2(3) . . ?
C3_2 B1_2 N2_2 116.2(3) . . ?
 
_refine_diff_density_max    0.528
_refine_diff_density_min   -0.282
_refine_diff_density_rms    0.073



