 
data_AX2331
 
_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 H32 B2 O4' 
_chemical_formula_weight          370.08

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0033   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'
 'O'  'O'   0.0106   0.0060
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       orthorhombic
_space_group_IT_number            33
_space_group_name_H-M_alt         'P n a 21'
_space_group_name_Hall            'P 2c -2n'
 
_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+1/2'
 'x+1/2, -y+1/2, z'
 '-x+1/2, y+1/2, z+1/2'
 
_cell_length_a                    23.931(5)
_cell_length_b                    9.526(2)
_cell_length_c                    9.259(2)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      2110.6(8)
_cell_formula_units_Z             4
_cell_measurement_temperature     150(2)
_cell_measurement_reflns_used     9857
_cell_measurement_theta_min       2.73
_cell_measurement_theta_max       28.69
 
_exptl_crystal_description        'part of a block'
_exptl_crystal_colour             colourless
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.165          
_exptl_crystal_F_000              800
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.490
_exptl_crystal_size_mid           0.410
_exptl_crystal_size_min           0.180
_exptl_absorpt_coefficient_mu     0.077
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.96
_exptl_absorpt_correction_T_max   0.99
_exptl_absorpt_process_details    'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       150(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source                    'fine-focus sealed tube'
_diffrn_measurement_device_type   'Bruker APEX-II CCD'
_diffrn_measurement_method        'φ and ω scans'  
_diffrn_detector_area_resol_mean  8.3333    
_diffrn_reflns_number             43195
_diffrn_reflns_av_unetI/netI      0.0174
_diffrn_reflns_av_R_equivalents   0.0302
_diffrn_reflns_limit_h_min        -31
_diffrn_reflns_limit_h_max        31
_diffrn_reflns_limit_k_min        -12
_diffrn_reflns_limit_k_max        12
_diffrn_reflns_limit_l_min        -12
_diffrn_reflns_limit_l_max        12
_diffrn_reflns_theta_min          1.702
_diffrn_reflns_theta_max          27.989
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   1.000
_diffrn_measured_fraction_theta_full  1.000
_diffrn_reflns_Laue_measured_fraction_max    1.000
_diffrn_reflns_Laue_measured_fraction_full   1.000
_diffrn_reflns_point_group_measured_fraction_max   1.000
_diffrn_reflns_point_group_measured_fraction_full  1.000
_reflns_number_total              5099
_reflns_number_gt                 4752
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.884
_reflns_Friedel_fraction_max      0.999
_reflns_Friedel_fraction_full     1.000
 
_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        'APEX2 (Bruker, 2014)' 
_computing_cell_refinement        'SAINT (Bruker, 2013)'
_computing_data_reduction         'SAINT'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2015)'
_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)+(0.0700P)²+0.8267P] 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_abs_structure_details
;
 Flack x determined using 2107 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack    0.41(19)
_chemical_absolute_configuration  ?
_refine_ls_number_reflns          5099
_refine_ls_number_parameters      252
_refine_ls_number_restraints      1
_refine_ls_R_factor_all           0.0492
_refine_ls_R_factor_gt            0.0454
_refine_ls_wR_factor_ref          0.1232
_refine_ls_wR_factor_gt           0.1192
_refine_ls_goodness_of_fit_ref    1.016
_refine_ls_restrained_S_all       1.016
_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 0.29645(11) 0.6923(3) 0.2239(3) 0.0225(5) Uani 1 1 d . . . . .
B2 B 0.39594(11) 0.9055(3) 0.2139(3) 0.0212(5) Uani 1 1 d . . . . .
C1 C 0.33369(9) 0.7029(2) 0.0881(3) 0.0222(4) Uani 1 1 d . . . . .
H1 H 0.313295 0.692111 -0.005488 0.027 Uiso 1 1 calc R U . . .
C2 C 0.38238(9) 0.8075(2) 0.0843(2) 0.0206(4) Uani 1 1 d . . . . .
H2 H 0.388046 0.852597 -0.012166 0.025 Uiso 1 1 calc R U . . .
C3 C 0.39435(9) 0.6523(2) 0.0855(2) 0.0213(4) Uani 1 1 d . . . . .
H3 H 0.408596 0.614858 0.179475 0.026 Uiso 1 1 calc R U . . .
C4 C 0.41556(9) 0.5787(2) -0.0450(3) 0.0215(4) Uani 1 1 d . . . . .
C5 C 0.40439(10) 0.6265(2) -0.1853(3) 0.0258(5) Uani 1 1 d . . . . .
H5 H 0.383905 0.710895 -0.198661 0.031 Uiso 1 1 calc R U . . .
C6 C 0.42293(12) 0.5517(3) -0.3051(3) 0.0329(5) Uani 1 1 d . . . . .
H6 H 0.414787 0.584750 -0.399596 0.039 Uiso 1 1 calc R U . . .
C7 C 0.45328(12) 0.4289(3) -0.2868(3) 0.0366(6) Uani 1 1 d . . . . .
H7 H 0.465507 0.377193 -0.368595 0.044 Uiso 1 1 calc R U . . .
C8 C 0.46568(12) 0.3822(3) -0.1493(4) 0.0365(6) Uani 1 1 d . . . . .
H8 H 0.487190 0.299251 -0.136626 0.044 Uiso 1 1 calc R U . . .
C9 C 0.44678(10) 0.4560(2) -0.0295(3) 0.0280(5) Uani 1 1 d . . . . .
H9 H 0.455260 0.422371 0.064550 0.034 Uiso 1 1 calc R U . . .
C10 C 0.21778(10) 0.7058(3) 0.3601(3) 0.0297(5) Uani 1 1 d . . . . .
C11 C 0.26711(10) 0.6559(3) 0.4543(3) 0.0304(5) Uani 1 1 d . . . . .
C12 C 0.16440(12) 0.6217(4) 0.3760(3) 0.0393(7) Uani 1 1 d . . . . .
H12A H 0.135084 0.663611 0.315946 0.059 Uiso 1 1 calc R U . . .
H12B H 0.152547 0.622430 0.477326 0.059 Uiso 1 1 calc R U . . .
H12C H 0.171026 0.524789 0.345028 0.059 Uiso 1 1 calc R U . . .
C13 C 0.20635(15) 0.8631(3) 0.3768(4) 0.0464(8) Uani 1 1 d . . . . .
H13A H 0.241889 0.914131 0.380268 0.070 Uiso 1 1 calc R U . . .
H13B H 0.185562 0.879661 0.466426 0.070 Uiso 1 1 calc R U . . .
H13C H 0.184272 0.896306 0.294462 0.070 Uiso 1 1 calc R U . . .
C14 C 0.26698(15) 0.4971(3) 0.4742(4) 0.0469(8) Uani 1 1 d . . . . .
H14A H 0.261916 0.451420 0.380241 0.070 Uiso 1 1 calc R U . . .
H14B H 0.236328 0.470305 0.538747 0.070 Uiso 1 1 calc R U . . .
H14C H 0.302629 0.467328 0.516383 0.070 Uiso 1 1 calc R U . . .
C15 C 0.27220(12) 0.7282(4) 0.5992(3) 0.0377(6) Uani 1 1 d . . . . .
H15A H 0.304633 0.690818 0.651081 0.056 Uiso 1 1 calc R U . . .
H15B H 0.238281 0.711229 0.655862 0.056 Uiso 1 1 calc R U . . .
H15C H 0.276967 0.829354 0.584399 0.056 Uiso 1 1 calc R U . . .
C16 C 0.39358(10) 1.1017(2) 0.3543(2) 0.0244(5) Uani 1 1 d . . . . .
C17 C 0.43854(10) 0.9979(2) 0.4130(2) 0.0230(5) Uani 1 1 d . . . . .
C18 C 0.35263(13) 1.1546(3) 0.4652(3) 0.0406(7) Uani 1 1 d . . . . .
H18A H 0.327047 1.221833 0.419974 0.061 Uiso 1 1 calc R U . . .
H18B H 0.372980 1.200975 0.543750 0.061 Uiso 1 1 calc R U . . .
H18C H 0.331232 1.075497 0.504181 0.061 Uiso 1 1 calc R U . . .
C19 C 0.41791(15) 1.2234(3) 0.2683(3) 0.0427(7) Uani 1 1 d . . . . .
H19A H 0.445153 1.187451 0.198438 0.064 Uiso 1 1 calc R U . . .
H19B H 0.436435 1.289098 0.334199 0.064 Uiso 1 1 calc R U . . .
H19C H 0.387820 1.272068 0.216808 0.064 Uiso 1 1 calc R U . . .
C20 C 0.41994(13) 0.9152(3) 0.5444(3) 0.0363(6) Uani 1 1 d . . . . .
H20A H 0.382135 0.878897 0.528433 0.054 Uiso 1 1 calc R U . . .
H20B H 0.420003 0.976638 0.629347 0.054 Uiso 1 1 calc R U . . .
H20C H 0.445674 0.836726 0.560414 0.054 Uiso 1 1 calc R U . . .
C21 C 0.49575(12) 1.0599(3) 0.4369(3) 0.0363(6) Uani 1 1 d . . . . .
H21A H 0.522047 0.984996 0.462347 0.055 Uiso 1 1 calc R U . . .
H21B H 0.494085 1.128559 0.515596 0.055 Uiso 1 1 calc R U . . .
H21C H 0.508330 1.106406 0.348262 0.055 Uiso 1 1 calc R U . . .
O1 O 0.23983(7) 0.6837(2) 0.21393(19) 0.0332(4) Uani 1 1 d . . . . .
O2 O 0.31538(7) 0.6926(2) 0.36306(19) 0.0320(4) Uani 1 1 d . . . . .
O3 O 0.36267(8) 1.01594(19) 0.24991(19) 0.0307(4) Uani 1 1 d . . . . .
O4 O 0.44300(7) 0.89540(18) 0.2950(2) 0.0286(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 O1 1.360(3) . ?
B1 O2 1.366(3) . ?
B1 C1 1.545(3) . ?
B2 O4 1.357(3) . ?
B2 O3 1.360(3) . ?
B2 C2 1.555(3) . ?
C1 C3 1.530(3) . ?
C1 C2 1.534(3) . ?
C1 H1 1.0000 . ?
C2 C3 1.506(3) . ?
C2 H2 1.0000 . ?
C3 C4 1.487(3) . ?
C3 H3 1.0000 . ?
C4 C9 1.395(3) . ?
C4 C5 1.402(3) . ?
C5 C6 1.391(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.387(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.381(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.389(4) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 O1 1.468(3) . ?
C10 C12 1.515(4) . ?
C10 C13 1.531(4) . ?
C10 C11 1.543(4) . ?
C11 O2 1.473(3) . ?
C11 C15 1.513(4) . ?
C11 C14 1.524(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 O3 1.466(3) . ?
C16 C18 1.506(4) . ?
C16 C19 1.523(4) . ?
C16 C17 1.559(3) . ?
C17 O4 1.469(3) . ?
C17 C21 1.507(4) . ?
C17 C20 1.516(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 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
O1 B1 O2 113.3(2) . . ?
O1 B1 C1 121.5(2) . . ?
O2 B1 C1 125.2(2) . . ?
O4 B2 O3 113.9(2) . . ?
O4 B2 C2 123.9(2) . . ?
O3 B2 C2 122.1(2) . . ?
C3 C1 C2 58.88(14) . . ?
C3 C1 B1 122.7(2) . . ?
C2 C1 B1 120.00(19) . . ?
C3 C1 H1 114.7 . . ?
C2 C1 H1 114.7 . . ?
B1 C1 H1 114.7 . . ?
C3 C2 C1 60.43(14) . . ?
C3 C2 B2 122.94(19) . . ?
C1 C2 B2 122.06(19) . . ?
C3 C2 H2 113.8 . . ?
C1 C2 H2 113.8 . . ?
B2 C2 H2 113.8 . . ?
C4 C3 C2 121.44(19) . . ?
C4 C3 C1 119.02(19) . . ?
C2 C3 C1 60.69(14) . . ?
C4 C3 H3 115.0 . . ?
C2 C3 H3 115.0 . . ?
C1 C3 H3 115.0 . . ?
C9 C4 C5 118.0(2) . . ?
C9 C4 C3 119.6(2) . . ?
C5 C4 C3 122.3(2) . . ?
C6 C5 C4 120.8(2) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C7 C6 C5 120.1(3) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C8 C7 C6 119.8(2) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C7 C8 C9 120.2(2) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C8 C9 C4 121.1(2) . . ?
C8 C9 H9 119.4 . . ?
C4 C9 H9 119.4 . . ?
O1 C10 C12 108.5(2) . . ?
O1 C10 C13 107.3(2) . . ?
C12 C10 C13 110.9(3) . . ?
O1 C10 C11 101.64(19) . . ?
C12 C10 C11 115.3(2) . . ?
C13 C10 C11 112.4(2) . . ?
O2 C11 C15 109.7(2) . . ?
O2 C11 C14 107.8(2) . . ?
C15 C11 C14 110.2(3) . . ?
O2 C11 C10 101.7(2) . . ?
C15 C11 C10 115.0(2) . . ?
C14 C11 C10 111.9(2) . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O3 C16 C18 107.9(2) . . ?
O3 C16 C19 105.8(2) . . ?
C18 C16 C19 110.5(2) . . ?
O3 C16 C17 102.99(17) . . ?
C18 C16 C17 115.0(2) . . ?
C19 C16 C17 113.7(2) . . ?
O4 C17 C21 107.7(2) . . ?
O4 C17 C20 105.8(2) . . ?
C21 C17 C20 110.6(2) . . ?
O4 C17 C16 102.25(17) . . ?
C21 C17 C16 115.4(2) . . ?
C20 C17 C16 114.0(2) . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C17 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
B1 O1 C10 106.65(19) . . ?
B1 O2 C11 106.27(19) . . ?
B2 O3 C16 107.29(18) . . ?
B2 O4 C17 107.70(18) . . ?
 
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
O1 B1 C1 C3 -153.6(2) . . . . ?
O2 B1 C1 C3 27.5(4) . . . . ?
O1 B1 C1 C2 136.2(2) . . . . ?
O2 B1 C1 C2 -42.7(3) . . . . ?
B1 C1 C2 C3 112.3(2) . . . . ?
C3 C1 C2 B2 -112.5(2) . . . . ?
B1 C1 C2 B2 -0.2(3) . . . . ?
O4 B2 C2 C3 39.8(3) . . . . ?
O3 B2 C2 C3 -144.6(2) . . . . ?
O4 B2 C2 C1 113.0(3) . . . . ?
O3 B2 C2 C1 -71.3(3) . . . . ?
C1 C2 C3 C4 108.0(2) . . . . ?
B2 C2 C3 C4 -140.9(2) . . . . ?
B2 C2 C3 C1 111.1(2) . . . . ?
C2 C1 C3 C4 -111.9(2) . . . . ?
B1 C1 C3 C4 140.3(2) . . . . ?
B1 C1 C3 C2 -107.9(2) . . . . ?
C2 C3 C4 C9 154.2(2) . . . . ?
C1 C3 C4 C9 -134.3(2) . . . . ?
C2 C3 C4 C5 -27.2(3) . . . . ?
C1 C3 C4 C5 44.3(3) . . . . ?
C9 C4 C5 C6 1.4(3) . . . . ?
C3 C4 C5 C6 -177.3(2) . . . . ?
C4 C5 C6 C7 -0.6(4) . . . . ?
C5 C6 C7 C8 -0.9(4) . . . . ?
C6 C7 C8 C9 1.4(4) . . . . ?
C7 C8 C9 C4 -0.6(4) . . . . ?
C5 C4 C9 C8 -0.8(3) . . . . ?
C3 C4 C9 C8 177.9(2) . . . . ?
O1 C10 C11 O2 31.5(2) . . . . ?
C12 C10 C11 O2 148.6(2) . . . . ?
C13 C10 C11 O2 -82.9(3) . . . . ?
O1 C10 C11 C15 150.0(2) . . . . ?
C12 C10 C11 C15 -92.9(3) . . . . ?
C13 C10 C11 C15 35.5(3) . . . . ?
O1 C10 C11 C14 -83.3(3) . . . . ?
C12 C10 C11 C14 33.7(3) . . . . ?
C13 C10 C11 C14 162.2(2) . . . . ?
O3 C16 C17 O4 23.7(2) . . . . ?
C18 C16 C17 O4 140.9(2) . . . . ?
C19 C16 C17 O4 -90.3(2) . . . . ?
O3 C16 C17 C21 140.3(2) . . . . ?
C18 C16 C17 C21 -102.6(3) . . . . ?
C19 C16 C17 C21 26.3(3) . . . . ?
O3 C16 C17 C20 -90.0(2) . . . . ?
C18 C16 C17 C20 27.2(3) . . . . ?
C19 C16 C17 C20 156.0(2) . . . . ?
O2 B1 O1 C10 11.0(3) . . . . ?
C1 B1 O1 C10 -168.0(2) . . . . ?
C12 C10 O1 B1 -148.4(2) . . . . ?
C13 C10 O1 B1 91.7(3) . . . . ?
C11 C10 O1 B1 -26.5(3) . . . . ?
O1 B1 O2 C11 10.7(3) . . . . ?
C1 B1 O2 C11 -170.3(2) . . . . ?
C15 C11 O2 B1 -148.4(2) . . . . ?
C14 C11 O2 B1 91.6(3) . . . . ?
C10 C11 O2 B1 -26.2(3) . . . . ?
O4 B2 O3 C16 8.1(3) . . . . ?
C2 B2 O3 C16 -167.9(2) . . . . ?
C18 C16 O3 B2 -141.9(2) . . . . ?
C19 C16 O3 B2 99.8(2) . . . . ?
C17 C16 O3 B2 -19.8(2) . . . . ?
O3 B2 O4 C17 8.4(3) . . . . ?
C2 B2 O4 C17 -175.6(2) . . . . ?
C21 C17 O4 B2 -141.9(2) . . . . ?
C20 C17 O4 B2 99.7(2) . . . . ?
C16 C17 O4 B2 -19.9(2) . . . . ?
 
_refine_diff_density_max    0.525
_refine_diff_density_min   -0.195
_refine_diff_density_rms    0.044



