 
data_00118HK2_0m_a
 
_audit_creation_method            'SHELXL-2014/7'
_shelx_SHELXL_version_number      '2014/7'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          'C54 H60 B4 O8, 2(C H2 Cl2)' 
_chemical_formula_sum
 'C56 H64 B4 Cl4 O8' 
_chemical_formula_weight          1050.11

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'
 'Cl'  'Cl'   0.1484   0.1585
 '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                    6.691(5)
_cell_length_b                    29.13(2)
_cell_length_c                    14.044(12)
_cell_angle_alpha                 90
_cell_angle_beta                  97.183(17)
_cell_angle_gamma                 90
_cell_volume                      2716(4)
_cell_formula_units_Z             2
_cell_measurement_temperature     103
_cell_measurement_reflns_used       234
_cell_measurement_theta_min        2.92
_cell_measurement_theta_max       17.79
 
_exptl_crystal_description          'prism'
 
_exptl_crystal_colour               'deep orange'
 
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.284          
_exptl_crystal_F_000              1104
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.150
_exptl_crystal_size_mid           0.020
_exptl_crystal_size_min           0.010
_exptl_absorpt_coefficient_mu     0.271
_shelx_estimated_absorpt_T_min    0.960
_shelx_estimated_absorpt_T_max    0.997
_exptl_absorpt_correction_type      multi-scan
 
_exptl_absorpt_correction_T_min  0.817 
_exptl_absorpt_correction_T_max  0.997 
_exptl_absorpt_process_details      
;
SADABS Sheldrick 1996
;
 
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       103
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source                    ?
_diffrn_measurement_device_type     'Bruker APEXII CCD area detector' 
 
_diffrn_measurement_method          'phi and omega scans' 
 
_diffrn_detector_area_resol_mean    8.333
 
_diffrn_reflns_number             6825
_diffrn_reflns_av_unetI/netI      0.2983
_diffrn_reflns_av_R_equivalents   0.1642
_diffrn_reflns_limit_h_min        -7
_diffrn_reflns_limit_h_max        7
_diffrn_reflns_limit_k_min        -30
_diffrn_reflns_limit_k_max        31
_diffrn_reflns_limit_l_min        -15
_diffrn_reflns_limit_l_max        5
_diffrn_reflns_theta_min          1.620
_diffrn_reflns_theta_max          23.619
_diffrn_reflns_theta_full         23.619
_diffrn_measured_fraction_theta_max   0.965
_diffrn_measured_fraction_theta_full  0.965
_diffrn_reflns_Laue_measured_fraction_max    0.965
_diffrn_reflns_Laue_measured_fraction_full   0.965
_diffrn_reflns_point_group_measured_fraction_max   0.965
_diffrn_reflns_point_group_measured_fraction_full  0.965
_reflns_number_total              3943
_reflns_number_gt                 1272
_reflns_threshold_expression      'I > 2σ'
_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          'APEX2 '
 
_computing_cell_refinement          'APEX2 (Bruker AXS, 2006)'
 
_computing_data_reduction           'SAINT (Bruker AXS, 2004)'
 
_computing_structure_solution       'SHELXS-97 (Sheldrick, 1997)'
 
_computing_structure_refinement     'SHELXL-97 (Sheldrick, 1997)'
 
_computing_molecular_graphics       'XSHEL (Bruker AXS,2002)'
 
_diffrn_radiation_source            'fine-focus sealed tube' 
 
_diffrn_radiation_monochromator     graphite  
 
_computing_publication_material     'XCIF (Bruker AXS, 2001)' 
 
_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)+(0.0549P)²] 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          3943
_refine_ls_number_parameters      333
_refine_ls_number_restraints      18
_refine_ls_R_factor_all           0.2590
_refine_ls_R_factor_gt            0.0847
_refine_ls_wR_factor_ref          0.2254
_refine_ls_wR_factor_gt           0.1476
_refine_ls_goodness_of_fit_ref    0.925
_refine_ls_restrained_S_all       0.924
_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 0.400(2) 0.4531(4) 0.8526(8) 0.034(3) Uani 1 1 d . . . . .
B2 B 0.2136(17) 0.6521(4) 0.5009(8) 0.027(3) Uani 1 1 d . . . . .
C1 C 0.6351(13) 0.4730(3) 0.7301(6) 0.026(2) Uani 1 1 d . . . . .
H1 H 0.7160 0.4482 0.7564 0.032 Uiso 1 1 calc R U . . .
C2 C 0.4628(13) 0.4838(3) 0.7728(6) 0.025(2) Uani 1 1 d . . . . .
C3 C 0.3467(13) 0.5207(3) 0.7358(6) 0.025(2) Uani 1 1 d . . . . .
H3 H 0.2280 0.5284 0.7630 0.030 Uiso 1 1 calc R U . . .
C4 C 0.4008(13) 0.5473(3) 0.6585(6) 0.020(2) Uani 1 1 d . . . . .
C5 C 0.2831(14) 0.5845(3) 0.6209(6) 0.024(2) Uani 1 1 d . . . . .
H5 H 0.1664 0.5927 0.6492 0.028 Uiso 1 1 calc R U . . .
C6 C 0.3333(12) 0.6093(3) 0.5438(6) 0.021(2) Uani 1 1 d . . . . .
C7 C 0.5020(13) 0.5957(3) 0.5005(6) 0.023(2) Uani 1 1 d . . . . .
H7 H 0.5347 0.6123 0.4463 0.028 Uiso 1 1 calc R U . . .
C8 C 0.6225(13) 0.5589(3) 0.5338(6) 0.020(2) Uani 1 1 d . . . . .
C9 C 0.7989(13) 0.5449(3) 0.4879(6) 0.021(2) Uani 1 1 d . . . . .
C10 C 0.8504(13) 0.5679(3) 0.4079(6) 0.023(2) Uani 1 1 d . . . . .
H10 H 0.7710 0.5933 0.3834 0.027 Uiso 1 1 calc R U . . .
C11 C 0.9886(14) 0.4449(3) 0.6368(6) 0.024(2) Uani 1 1 d . . . . .
H11 H 0.9568 0.4279 0.6906 0.029 Uiso 1 1 calc R U . . .
C12 C 0.8707(12) 0.4823(3) 0.6052(6) 0.021(2) Uani 1 1 d . . . . .
C13 C 0.6970(13) 0.4961(3) 0.6514(6) 0.020(2) Uani 1 1 d . U . . .
C14 C 0.5726(12) 0.5343(3) 0.6149(6) 0.018(2) Uani 1 1 d . . . . .
C15 C 0.9152(12) 0.5066(3) 0.5239(6) 0.020(2) Uani 1 1 d . . . . .
C16 C 0.4071(16) 0.3940(3) 0.9617(7) 0.042(3) Uani 1 1 d . . . . .
C17 C 0.381(2) 0.3491(4) 0.9018(9) 0.092(5) Uani 1 1 d . . . . .
H17A H 0.2841 0.3542 0.8446 0.138 Uiso 1 1 calc R U . . .
H17B H 0.3322 0.3246 0.9407 0.138 Uiso 1 1 calc R U . . .
H17C H 0.5115 0.3402 0.8824 0.138 Uiso 1 1 calc R U . . .
C18 C 0.5268(18) 0.3847(4) 1.0552(8) 0.080(5) Uani 1 1 d . . . . .
H18A H 0.6420 0.3652 1.0456 0.120 Uiso 1 1 calc R U . . .
H18B H 0.4425 0.3689 1.0972 0.120 Uiso 1 1 calc R U . . .
H18C H 0.5753 0.4137 1.0849 0.120 Uiso 1 1 calc R U . . .
C19 C 0.2110(16) 0.4221(4) 0.9622(7) 0.042(3) Uani 1 1 d . . . . .
C20 C 0.0234(14) 0.3932(4) 0.9463(7) 0.055(3) Uani 1 1 d . . . . .
H20A H -0.0954 0.4131 0.9437 0.082 Uiso 1 1 calc R U . . .
H20B H 0.0230 0.3713 0.9991 0.082 Uiso 1 1 calc R U . . .
H20C H 0.0204 0.3765 0.8855 0.082 Uiso 1 1 calc R U . . .
C21 C 0.2128(18) 0.4527(4) 1.0476(7) 0.068(4) Uani 1 1 d . . . . .
H21A H 0.3309 0.4729 1.0519 0.102 Uiso 1 1 calc R U . . .
H21B H 0.2187 0.4340 1.1058 0.102 Uiso 1 1 calc R U . . .
H21C H 0.0901 0.4714 1.0410 0.102 Uiso 1 1 calc R U . . .
C22 C 0.0095(14) 0.7151(3) 0.4854(7) 0.035(3) Uani 1 1 d . . . . .
C23 C -0.2168(14) 0.7232(3) 0.4594(7) 0.045(3) Uani 1 1 d . . . . .
H23A H -0.2742 0.6986 0.4168 0.068 Uiso 1 1 calc R U . . .
H23B H -0.2388 0.7528 0.4267 0.068 Uiso 1 1 calc R U . . .
H23C H -0.2823 0.7233 0.5180 0.068 Uiso 1 1 calc R U . . .
C24 C 0.0963(16) 0.7490(3) 0.5617(8) 0.061(4) Uani 1 1 d . . . . .
H24A H 0.0442 0.7421 0.6223 0.092 Uiso 1 1 calc R U . . .
H24B H 0.0571 0.7802 0.5413 0.092 Uiso 1 1 calc R U . . .
H24C H 0.2435 0.7465 0.5707 0.092 Uiso 1 1 calc R U . . .
C25 C 0.1309(13) 0.7122(3) 0.3976(7) 0.033(3) Uani 1 1 d . U . . .
C26 C 0.0068(15) 0.6915(3) 0.3079(7) 0.049(3) Uani 1 1 d . . . . .
H26A H 0.0972 0.6828 0.2611 0.074 Uiso 1 1 calc R U . . .
H26B H -0.0907 0.7142 0.2793 0.074 Uiso 1 1 calc R U . . .
H26C H -0.0650 0.6642 0.3263 0.074 Uiso 1 1 calc R U . . .
C27 C 0.2367(16) 0.7551(3) 0.3736(8) 0.063(4) Uani 1 1 d . U . . .
H27A H 0.3167 0.7670 0.4315 0.094 Uiso 1 1 calc R U . . .
H27B H 0.1371 0.7781 0.3484 0.094 Uiso 1 1 calc R U . . .
H27C H 0.3258 0.7483 0.3250 0.094 Uiso 1 1 calc R U . . .
C28 C 0.7449(13) 0.6504(3) 0.6972(6) 0.035(3) Uani 1 1 d . . . . .
H28A H 0.7951 0.6524 0.6339 0.042 Uiso 1 1 calc R U . . .
H28B H 0.6506 0.6242 0.6951 0.042 Uiso 1 1 calc R U . . .
Cl1 Cl 0.9481(4) 0.64022(11) 0.78549(19) 0.0592(9) Uani 1 1 d . . . . .
Cl2 Cl 0.6158(5) 0.70040(10) 0.7168(2) 0.0607(9) Uani 1 1 d . . . . .
O1 O 0.5216(10) 0.4224(2) 0.9029(5) 0.0424(19) Uani 1 1 d . . . . .
O2 O 0.2126(10) 0.4520(2) 0.8784(5) 0.057(2) Uani 1 1 d . . . . .
O3 O 0.0387(9) 0.66880(19) 0.5286(4) 0.0276(16) Uani 1 1 d . . . . .
O4 O 0.2838(9) 0.6776(2) 0.4307(5) 0.0381(19) 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 O2 1.348(13) . ?
B1 O1 1.349(13) . ?
B1 C2 1.532(13) . ?
B2 O4 1.362(12) . ?
B2 O3 1.368(11) . ?
B2 C6 1.562(13) . ?
C1 C13 1.401(11) . ?
C1 C2 1.401(11) . ?
C1 H1 0.9500 . ?
C2 C3 1.390(11) . ?
C3 C4 1.416(11) . ?
C3 H3 0.9500 . ?
C4 C5 1.403(11) . ?
C4 C14 1.419(11) . ?
C5 C6 1.379(11) . ?
C5 H5 0.9500 . ?
C6 C7 1.405(11) . ?
C7 C8 1.388(11) . ?
C7 H7 0.9500 . ?
C8 C14 1.420(11) . ?
C8 C9 1.471(11) . ?
C9 C10 1.388(11) . ?
C9 C15 1.417(11) . ?
C10 C11 1.365(11) 3_766 ?
C10 H10 0.9500 . ?
C11 C10 1.365(11) 3_766 ?
C11 C12 1.384(11) . ?
C11 H11 0.9500 . ?
C12 C15 1.408(11) . ?
C12 C13 1.457(11) . ?
C13 C14 1.445(11) . ?
C15 C15 1.441(16) 3_766 ?
C16 O1 1.453(10) . ?
C16 C18 1.475(14) . ?
C16 C19 1.546(13) . ?
C16 C17 1.554(14) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 O2 1.466(10) . ?
C19 C21 1.494(13) . ?
C19 C20 1.504(13) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 O3 1.481(10) . ?
C22 C24 1.518(13) . ?
C22 C23 1.530(12) . ?
C22 C25 1.561(12) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 O4 1.470(10) . ?
C25 C27 1.496(11) . ?
C25 C26 1.543(13) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 Cl2 1.732(9) . ?
C28 Cl1 1.747(9) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
 
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
O2 B1 O1 111.4(9) . . ?
O2 B1 C2 124.0(10) . . ?
O1 B1 C2 124.5(10) . . ?
O4 B2 O3 113.4(9) . . ?
O4 B2 C6 120.5(8) . . ?
O3 B2 C6 126.1(9) . . ?
C13 C1 C2 124.8(8) . . ?
C13 C1 H1 117.6 . . ?
C2 C1 H1 117.6 . . ?
C3 C2 C1 117.7(8) . . ?
C3 C2 B1 122.3(9) . . ?
C1 C2 B1 119.9(9) . . ?
C2 C3 C4 121.7(8) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
C5 C4 C14 119.3(8) . . ?
C5 C4 C3 121.6(8) . . ?
C14 C4 C3 119.0(8) . . ?
C6 C5 C4 121.4(8) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C5 C6 C7 118.6(8) . . ?
C5 C6 B2 124.0(8) . . ?
C7 C6 B2 117.3(8) . . ?
C8 C7 C6 122.5(8) . . ?
C8 C7 H7 118.8 . . ?
C6 C7 H7 118.8 . . ?
C7 C8 C14 118.4(8) . . ?
C7 C8 C9 122.0(8) . . ?
C14 C8 C9 119.6(8) . . ?
C10 C9 C15 119.1(8) . . ?
C10 C9 C8 121.1(8) . . ?
C15 C9 C8 119.8(8) . . ?
C11 C10 C9 122.1(8) 3_766 . ?
C11 C10 H10 119.0 3_766 . ?
C9 C10 H10 119.0 . . ?
C10 C11 C12 121.2(8) 3_766 . ?
C10 C11 H11 119.4 3_766 . ?
C12 C11 H11 119.4 . . ?
C11 C12 C15 119.1(8) . . ?
C11 C12 C13 122.0(8) . . ?
C15 C12 C13 118.9(8) . . ?
C1 C13 C14 115.9(8) . . ?
C1 C13 C12 123.3(8) . . ?
C14 C13 C12 120.8(8) . . ?
C8 C14 C4 119.8(8) . . ?
C8 C14 C13 119.3(8) . . ?
C4 C14 C13 120.9(8) . . ?
C12 C15 C9 121.6(8) . . ?
C12 C15 C15 120.1(10) . 3_766 ?
C9 C15 C15 118.4(10) . 3_766 ?
O1 C16 C18 110.2(9) . . ?
O1 C16 C19 102.2(7) . . ?
C18 C16 C19 117.4(9) . . ?
O1 C16 C17 101.6(8) . . ?
C18 C16 C17 109.7(10) . . ?
C19 C16 C17 114.2(10) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
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 . . ?
O2 C19 C21 106.7(9) . . ?
O2 C19 C20 107.6(9) . . ?
C21 C19 C20 112.1(9) . . ?
O2 C19 C16 102.7(7) . . ?
C21 C19 C16 113.4(9) . . ?
C20 C19 C16 113.4(9) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O3 C22 C24 106.5(8) . . ?
O3 C22 C23 108.3(7) . . ?
C24 C22 C23 110.4(8) . . ?
O3 C22 C25 102.7(6) . . ?
C24 C22 C25 113.7(9) . . ?
C23 C22 C25 114.7(8) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O4 C25 C27 108.3(7) . . ?
O4 C25 C26 105.8(7) . . ?
C27 C25 C26 111.4(9) . . ?
O4 C25 C22 101.4(7) . . ?
C27 C25 C22 116.1(8) . . ?
C26 C25 C22 112.7(8) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Cl2 C28 Cl1 112.9(5) . . ?
Cl2 C28 H28A 109.0 . . ?
Cl1 C28 H28A 109.0 . . ?
Cl2 C28 H28B 109.0 . . ?
Cl1 C28 H28B 109.0 . . ?
H28A C28 H28B 107.8 . . ?
B1 O1 C16 110.4(8) . . ?
B1 O2 C19 109.3(8) . . ?
B2 O3 C22 106.3(7) . . ?
B2 O4 C25 108.2(7) . . ?
 
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 C1 C2 C3 -1.4(14) . . . . ?
C13 C1 C2 B1 174.2(8) . . . . ?
O2 B1 C2 C3 15.6(16) . . . . ?
O1 B1 C2 C3 -167.4(9) . . . . ?
O2 B1 C2 C1 -159.9(10) . . . . ?
O1 B1 C2 C1 17.2(15) . . . . ?
C1 C2 C3 C4 -0.9(13) . . . . ?
B1 C2 C3 C4 -176.4(8) . . . . ?
C2 C3 C4 C5 179.7(8) . . . . ?
C2 C3 C4 C14 3.1(13) . . . . ?
C14 C4 C5 C6 -1.5(13) . . . . ?
C3 C4 C5 C6 -178.0(8) . . . . ?
C4 C5 C6 C7 2.4(13) . . . . ?
C4 C5 C6 B2 -177.7(8) . . . . ?
O4 B2 C6 C5 173.5(9) . . . . ?
O3 B2 C6 C5 -4.6(15) . . . . ?
O4 B2 C6 C7 -6.5(13) . . . . ?
O3 B2 C6 C7 175.3(9) . . . . ?
C5 C6 C7 C8 -1.6(13) . . . . ?
B2 C6 C7 C8 178.4(8) . . . . ?
C6 C7 C8 C14 -0.1(13) . . . . ?
C6 C7 C8 C9 -180.0(8) . . . . ?
C7 C8 C9 C10 -1.0(13) . . . . ?
C14 C8 C9 C10 179.2(8) . . . . ?
C7 C8 C9 C15 -179.0(8) . . . . ?
C14 C8 C9 C15 1.1(12) . . . . ?
C15 C9 C10 C11 -0.9(13) . . . 3_766 ?
C8 C9 C10 C11 -179.0(8) . . . 3_766 ?
C10 C11 C12 C15 1.7(13) 3_766 . . . ?
C10 C11 C12 C13 179.4(8) 3_766 . . . ?
C2 C1 C13 C14 1.4(13) . . . . ?
C2 C1 C13 C12 -176.2(8) . . . . ?
C11 C12 C13 C1 -0.4(13) . . . . ?
C15 C12 C13 C1 177.3(8) . . . . ?
C11 C12 C13 C14 -177.9(8) . . . . ?
C15 C12 C13 C14 -0.3(12) . . . . ?
C7 C8 C14 C4 1.0(12) . . . . ?
C9 C8 C14 C4 -179.1(8) . . . . ?
C7 C8 C14 C13 -179.5(8) . . . . ?
C9 C8 C14 C13 0.4(12) . . . . ?
C5 C4 C14 C8 -0.3(12) . . . . ?
C3 C4 C14 C8 176.4(8) . . . . ?
C5 C4 C14 C13 -179.8(8) . . . . ?
C3 C4 C14 C13 -3.1(12) . . . . ?
C1 C13 C14 C8 -178.6(8) . . . . ?
C12 C13 C14 C8 -0.8(12) . . . . ?
C1 C13 C14 C4 0.9(12) . . . . ?
C12 C13 C14 C4 178.6(8) . . . . ?
C11 C12 C15 C9 179.6(8) . . . . ?
C13 C12 C15 C9 1.8(13) . . . . ?
C11 C12 C15 C15 -1.6(15) . . . 3_766 ?
C13 C12 C15 C15 -179.3(9) . . . 3_766 ?
C10 C9 C15 C12 179.6(8) . . . . ?
C8 C9 C15 C12 -2.3(13) . . . . ?
C10 C9 C15 C15 0.7(14) . . . 3_766 ?
C8 C9 C15 C15 178.9(9) . . . 3_766 ?
O1 C16 C19 O2 19.6(10) . . . . ?
C18 C16 C19 O2 140.2(10) . . . . ?
C17 C16 C19 O2 -89.2(10) . . . . ?
O1 C16 C19 C21 -95.2(10) . . . . ?
C18 C16 C19 C21 25.4(14) . . . . ?
C17 C16 C19 C21 156.0(9) . . . . ?
O1 C16 C19 C20 135.4(8) . . . . ?
C18 C16 C19 C20 -103.9(11) . . . . ?
C17 C16 C19 C20 26.6(12) . . . . ?
O3 C22 C25 O4 -27.5(9) . . . . ?
C24 C22 C25 O4 87.0(9) . . . . ?
C23 C22 C25 O4 -144.7(8) . . . . ?
O3 C22 C25 C27 -144.7(8) . . . . ?
C24 C22 C25 C27 -30.1(12) . . . . ?
C23 C22 C25 C27 98.2(11) . . . . ?
O3 C22 C25 C26 85.1(9) . . . . ?
C24 C22 C25 C26 -160.3(8) . . . . ?
C23 C22 C25 C26 -32.0(11) . . . . ?
O2 B1 O1 C16 6.4(12) . . . . ?
C2 B1 O1 C16 -170.9(9) . . . . ?
C18 C16 O1 B1 -142.1(9) . . . . ?
C19 C16 O1 B1 -16.5(11) . . . . ?
C17 C16 O1 B1 101.7(10) . . . . ?
O1 B1 O2 C19 7.6(12) . . . . ?
C2 B1 O2 C19 -175.0(9) . . . . ?
C21 C19 O2 B1 102.3(10) . . . . ?
C20 C19 O2 B1 -137.1(9) . . . . ?
C16 C19 O2 B1 -17.2(11) . . . . ?
O4 B2 O3 C22 -11.6(11) . . . . ?
C6 B2 O3 C22 166.7(9) . . . . ?
C24 C22 O3 B2 -95.4(9) . . . . ?
C23 C22 O3 B2 145.9(8) . . . . ?
C25 C22 O3 B2 24.3(9) . . . . ?
O3 B2 O4 C25 -7.6(11) . . . . ?
C6 B2 O4 C25 174.1(8) . . . . ?
C27 C25 O4 B2 144.6(9) . . . . ?
C26 C25 O4 B2 -95.8(9) . . . . ?
C22 C25 O4 B2 21.9(9) . . . . ?
 
_refine_diff_density_max    0.435
_refine_diff_density_min   -0.323
_refine_diff_density_rms    0.084



