data_compound_2

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic
; ?
;
_chemical_name_common              ?
_chemical_formula_moiety           'C56 H52 O16 B4, 6(C H4 O1), 4(C2 H6 O)'
_chemical_formula_structural       ?
_chemical_formula_analytical       ?
_chemical_formula_sum              'C70 H100 O26 B4'
_chemical_formula_weight           1400.81
_chemical_melting_point            ?
_chemical_compound_source          ?

 loop_
     _atom_type_symbol
     _atom_type_description
     _atom_type_scat_dispersion_real
     _atom_type_scat_dispersion_imag
     _atom_type_scat_source
 C  ?  0.002  0.002 International_Tables_Vol_IV_Table_2.3.1
 H  ?  0.000  0.000 International_Tables_Vol_IV_Table_2.3.1
 O  ?  0.008  0.006 International_Tables_Vol_IV_Table_2.3.1
 B  ?  0.000  0.001 International_Tables_Vol_IV_Table_2.3.1


#===============================================================================

 # 6. CRYSTAL DATA

_symmetry_cell_setting              triclinic
_symmetry_space_group_name_H-M      'P-1'
_symmetry_space_group_name_Hall     '-P 1'
loop_
     _symmetry_equiv_pos_as_xyz
     'x,y,z'
     '-x,-y,-z'
_cell_length_a                     12.105(1)
_cell_length_b                     12.145(4)
_cell_length_c                     13.547(2)
_cell_angle_alpha                  74.72(2)
_cell_angle_beta                   66.281(8)
_cell_angle_gamma                  81.38(2)
_cell_volume                       1756.8(7)
_cell_formula_units_z              1
_cell_measurement_temperature      150
_cell_measurement_reflns_used      25
_cell_measurement_theta_min        10.8
_cell_measurement_theta_max        21.4
_cell_special_details
; ?
;

_exptl_crystal_description         prism
_exptl_crystal_colour              colorless
_exptl_crystal_size_max            0.59
_exptl_crystal_size_mid            0.47
_exptl_crystal_size_min            0.40
_exptl_crystal_density_meas        ?
_exptl_crystal_density_diffrn      1.324
_exptl_crystal_density_method      'none'
_exptl_crystal_F_000               748
_exptl_absorpt_coefficient_mu      0.093
_exptl_absorpt_correction_type     none
_exptl_absorpt_correction_T_min    ?
_exptl_absorpt_correction_T_max    ?
#===============================================================================

# 7. EXPERIMENTAL DATA

_diffrn_special_details
; ?
;

_diffrn_ambient_temperature        150
_diffrn_radiation_wavelength       0.71073
_diffrn_radiation_type             Mo-K\a
_diffrn_radiation_source           sealed_tube
_diffrn_radiation_monochromator    graphite
_diffrn_measurement_device         Enraf_Nonius_CAD4
_diffrn_measurement_method         θ/2θ
_diffrn_standards_number           3
_diffrn_standards_interval_count   ?
_diffrn_standards_interval_time    60
_diffrn_standards_decay_%          1.9

loop_
     _diffrn_standard_refln_index_h
     _diffrn_standard_refln_index_k
     _diffrn_standard_refln_index_l
    -3   2  -6
     4   2  -1
    -1  -6  -4
_diffrn_reflns_number              9081
_diffrn_reflns_av_R_equivalents    0.023
_diffrn_reflns_limit_h_min         -15
_diffrn_reflns_limit_h_max         16
_diffrn_reflns_limit_k_min         0
_diffrn_reflns_limit_k_max         16
_diffrn_reflns_limit_l_min         -17
_diffrn_reflns_limit_l_max         18
_diffrn_reflns_theta_min           2.5
_diffrn_reflns_theta_max           28.3
_reflns_number_total               8678
_reflns_number_observed            4789
_reflns_observed_criterion         >3.0\s(I)
_computing_data_collection         'CAD4_(Enraf-Nonius,_1994)'
_computing_cell_refinement         CAD4_(Enraf-Nonius,_1994)
_computing_data_reduction          'process_MolEN_(Fair,_1990)'
_computing_structure_solution      Direct_methods_(SIR,_Burla_et_al.,_1989)
_computing_structure_refinement    LSFM_MolEN_(Fair,_1990)
_computing_molecular_graphics      ?
_computing_publication_material    BTABLE_PTABLE_CIF_IN_MolEN_(Fair,_1990)

#===============================================================================

# 8. REFINEMENT DATA


_refine_ls_structure_factor_coef   F
_refine_ls_matrix_type             full
_refine_ls_weighting_scheme        '4Fo^2^/(\s^2^(Fo^2^) + 0.0004 Fo^4^)'
_refine_ls_hydrogen_treatment      mixed
_refine_ls_extinction_method       isotropic_(Zachariasen,_1963)
_refine_ls_extinction_coef         5.3(9)E-7
_refine_ls_abs_structure_Flack     ?
_refine_ls_number_reflns           4789
_refine_ls_number_parameters       480
_refine_ls_number_restraints       9
_refine_ls_number_constraints      0
_refine_ls_abs_structure_details
; ?
;
_refine_ls_R_factor_all            0.151
_refine_ls_R_factor_obs            0.084
_refine_ls_wR_factor_all           0.095
_refine_ls_wR_factor_obs           0.089
_refine_ls_goodness_of_fit_all     3.931
_refine_ls_goodness_of_fit_obs     3.697
_refine_ls_shift/esd_max           0.029
_refine_ls_shift/esd_mean          0.002
_refine_diff_density_max           1.25
_refine_diff_density_min           -0.15

#===============================================================================

# 9. ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_type_symbol
O1  0.4081(2)  0.1237(2)  0.2100(2)  0.032(1)  1.000  Uij  ? ?  O
O2  0.4377(2)  -0.2806(2)  0.3582(2)  0.028(1)  1.000  Uij  ? ?  O
O3  0.6387(3)  0.3943(3)  0.1386(2)  0.032(2)  1.000  Uij  ? ?  O
O4  0.3878(2)  0.4946(2)  0.4851(2)  0.026(1)  1.000  Uij  ? ?  O
O5  1.1951(2)  0.0674(3)  0.2120(2)  0.035(2)  1.000  Uij  ? ?  O
O6  1.2148(2)  0.0704(3)  0.0326(2)  0.033(2)  1.000  Uij  ? ?  O
O7  -0.2302(2)  0.3069(3)  0.6607(2)  0.033(2)  1.000  Uij  ? ?  O
O8  -0.2418(2)  0.2613(3)  0.8442(2)  0.033(2)  1.000  Uij  ? ?  O
C1  0.4631(3)  0.0292(3)  0.2580(3)  0.021(2)  1.000  Uij  ? ?  C
C2  0.4182(3)  -0.0787(4)  0.2881(3)  0.025(2)  1.000  Uij  ? ?  C
C3  0.4784(3)  -0.1720(3)  0.3308(3)  0.020(2)  1.000  Uij  ? ?  C
C4  0.5822(3)  -0.1615(3)  0.3480(3)  0.018(2)  1.000  Uij  ? ?  C
C5  0.6226(3)  -0.0508(3)  0.3188(3)  0.020(2)  1.000  Uij  ? ?  C
C6  0.5671(3)  0.0459(3)  0.2718(3)  0.018(2)  1.000  Uij  ? ?  C
C7  0.6206(3)  0.1616(3)  0.2282(3)  0.019(2)  1.000  Uij  ? ?  C
C8  0.5540(3)  0.2482(3)  0.2988(3)  0.019(2)  1.000  Uij  ? ?  C
C9  0.5684(3)  0.3657(4)  0.2494(3)  0.024(2)  1.000  Uij  ? ?  C
C10  0.5132(3)  0.4480(3)  0.3102(3)  0.022(2)  1.000  Uij  ? ?  C
C11  0.4442(3)  0.4153(3)  0.4223(3)  0.023(2)  1.000  Uij  ? ?  C
C12  0.4290(3)  0.3001(3)  0.4757(3)  0.019(2)  1.000  Uij  ? ?  C
C13  0.4846(3)  0.2188(3)  0.4114(3)  0.020(2)  1.000  Uij  ? ?  C
C14  0.3582(3)  0.2667(3)  0.6001(3)  0.019(2)  1.000  Uij  ? ?  C
C15  0.2216(3)  0.2633(3)  0.6337(3)  0.019(2)  1.000  Uij  ? ?  C
C16  0.1673(3)  0.3201(4)  0.5603(3)  0.024(2)  1.000  Uij  ? ?  C
C17  0.0424(3)  0.3238(4)  0.5916(3)  0.028(2)  1.000  Uij  ? ?  C
C18  -0.0338(3)  0.2724(3)  0.6966(3)  0.021(2)  1.000  Uij  ? ?  C
C19  0.0221(3)  0.2154(4)  0.7702(3)  0.024(2)  1.000  Uij  ? ?  C
C20  0.1465(3)  0.2110(4)  0.7395(3)  0.025(2)  1.000  Uij  ? ?  C
C21  -0.3710(4)  0.2799(5)  0.8857(4)  0.044(3)  1.000  Uij  ? ?  C
C22  0.7551(3)  0.1516(3)  0.2037(3)  0.018(2)  1.000  Uij  ? ?  C
C23  0.8005(3)  0.1566(4)  0.2821(3)  0.024(2)  1.000  Uij  ? ?  C
C24  0.9241(3)  0.1353(4)  0.2609(3)  0.029(2)  1.000  Uij  ? ?  C
C25  1.0060(3)  0.1113(3)  0.1619(3)  0.019(2)  1.000  Uij  ? ?  C
C26  0.9597(3)  0.1110(4)  0.0820(3)  0.025(2)  1.000  Uij  ? ?  C
C27  0.8367(3)  0.1300(4)  0.1030(3)  0.025(2)  1.000  Uij  ? ?  C
C28  1.3427(4)  0.0447(5)  0.0002(4)  0.045(3)  1.000  Uij  ? ?  C
B1  1.1432(4)  0.0831(4)  0.1362(4)  0.024(2)  1.000  Uij  ? ?  B
B2  -0.1736(4)  0.2796(4)  0.7341(4)  0.026(2)  1.000  Uij  ? ?  B
O1S  0.6730(3)  0.6184(3)  0.0604(3)  0.051(2)  1.000  Uij  ? ?  O
C1S  0.7332(5)  0.6606(5)  0.1127(5)  0.065(4)  1.000  Uij  ? ?  C
O2S  0.0935(6)  0.4428(7)  1.0986(5)  0.172(6)  1.000  Uij  ? ?  O
C2S  0.0811(6)  0.5756(5)  1.0642(5)  0.071(4)  1.000  Uij  ? ?  C
C3S  0.0953(5)  0.5992(5)  0.9392(5)  0.068(4)  1.000  Uij  ? ?  C
O3S  0.3304(8)  0.3448(8)  0.1460(6)  0.239(7)  1.000  Uij  ? ?  O
C4S  0.2679(6)  0.3965(6)  0.2429(6)  0.116(4)  1.000  Uij  ? ?  C
C5S  0.1446(6)  0.3453(7)  0.2868(5)  0.095(5)  1.000  Uij  ? ?  C
O4aS  0.0975(5)  0.1186(5)  0.4171(4)  0.064(3)  0.600  Uij  ? ?  O
O4bS  0.0918(8)  0.018(1)  0.4338(7)  0.067(6)  0.400  Uij  ? ?  O
C6S  0.1698(5)  0.0727(5)  0.4757(4)  0.070(3)  1.000  Uij  ? ?  C
O5S  0.1350(4)  0.6304(6)  0.5598(4)  0.137(4)  1.000  Uij  ? ?  O
C7S  0.120(1)  0.5972(7)  0.6532(6)  0.142(7)  1.000  Uij  ? ?  C
H1OH  0.347(4)  0.104(4)  0.201(4)  0.1013  1.000  Uiso  ? ?  H
H2OH  0.382(4)  -0.285(4)  0.351(4)  0.1013  1.000  Uiso  ? ?  H
H3OH  0.6571  0.4809  0.1064  0.1013  1.000  Uiso  ? ?  H
H4OH  0.410(4)  0.549(4)  0.449(4)  0.1013  1.000  Uiso  ? ?  H
H5OH  1.146(4)  0.088(4)  0.276(4)  0.1013  1.000  Uiso  ? ?  H
H7OH  -0.167(4)  0.325(4)  0.573(4)  0.1013  1.000  Uiso  ? ?  H
H2  0.3464  -0.0880  0.2793  0.0304  1.000  Uiso  calc  C2  H
H5  0.6917  -0.0410  0.3317  0.0249  1.000  Uiso  calc  C5  H
H7  0.6098  0.1921  0.1603  0.0250  1.000  Uiso  calc  C7  H
H10  0.5226  0.5267  0.2752  0.0307  1.000  Uiso  calc  C10  H
H13  0.4743  0.1402  0.4464  0.0267  1.000  Uiso  calc  C13  H
H14  0.3720  0.3206  0.6331  0.0252  1.000  Uiso  calc  C14  H
H16  0.2161  0.3570  0.4874  0.0355  1.000  Uiso  calc  C16  H
H17  0.0083  0.3629  0.5390  0.0368  1.000  Uiso  calc  C17  H
H19  -0.0266  0.1786  0.8432  0.0333  1.000  Uiso  calc  C19  H
H20  0.1809  0.1715  0.7917  0.0323  1.000  Uiso  calc  C20  H
H21a  -0.4022  0.2626  0.9643  0.0685  1.000  Uiso  calc  C21  H
H21b  -0.3913  0.3576  0.8592  0.0685  1.000  Uiso  calc  C21  H
H21c  -0.4049  0.2320  0.8611  0.0685  1.000  Uiso  calc  C21  H
H23  0.7473  0.1744  0.3504  0.0328  1.000  Uiso  calc  C23  H
H24  0.9526  0.1375  0.3162  0.0359  1.000  Uiso  calc  C24  H
H26  1.0136  0.0976  0.0121  0.0351  1.000  Uiso  calc  C26  H
H27  0.8082  0.1281  0.0476  0.0327  1.000  Uiso  calc  C27  H
H28a  1.3767  0.0392  -0.0750  0.0704  1.000  Uiso  calc  C28  H
H28b  1.3791  0.1037  0.0088  0.0704  1.000  Uiso  calc  C28  H
H28c  1.3567  -0.0259  0.0455  0.0704  1.000  Uiso  calc  C28  H
H1OS  0.7544  0.6013  -0.0096  0.1013  1.000  Uiso  ? ?  H
H1aS  0.7554  0.5992  0.1624  0.0938  1.000  Uiso  calc  C1S  H
H1bS  0.6809  0.7143  0.1524  0.0938  1.000  Uiso  calc  C1S  H
H1cS  0.8037  0.6969  0.0582  0.0938  1.000  Uiso  calc  C1S  H



# 10. MOLECULAR GEOMETRY



loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1  C1  1.382(5)  . .  ?
O1  H1OH  0.87(6)  . .  ?
O2  C3  1.382(5)  . .  ?
O2  H2OH  0.72(6)  . .  ?
O3  C9  1.373(4)  . .  ?
O3  H3OH  1.05  . .  ?
O4  C11  1.373(5)  . .  ?
O4  H4OH  0.72(5)  . .  ?
O5  B1  1.366(7)  . .  ?
O5  H5OH  0.90(5)  . .  ?
O6  C28  1.438(5)  . .  ?
O6  B1  1.356(5)  . .  ?
O7  B2  1.369(7)  . .  ?
O7  H7OH  1.11(4)  . .  ?
O8  C21  1.438(5)  . .  ?
O8  B2  1.358(5)  . .  ?
C1  C2  1.390(6)  . .  ?
C1  C6  1.395(6)  . .  ?
C2  C3  1.376(5)  . .  ?
C3  C4  1.396(6)  . .  ?
C4  C5  1.402(6)  . .  ?
C4  C14  1.518(5)  . 2_656  ?
C5  C6  1.396(5)  . .  ?
C6  C7  1.507(6)  . .  ?
C7  C8  1.526(6)  . .  ?
C7  C22  1.517(5)  . .  ?
C8  C9  1.412(6)  . .  ?
C8  C13  1.389(5)  . .  ?
C9  C10  1.383(6)  . .  ?
C10  C11  1.387(5)  . .  ?
C11  C12  1.396(5)  . .  ?
C12  C13  1.403(6)  . .  ?
C12  C14  1.524(5)  . .  ?
C14  C15  1.533(5)  . .  ?
C15  C16  1.387(6)  . .  ?
C15  C20  1.388(4)  . .  ?
C16  C17  1.394(6)  . .  ?
C17  C18  1.383(5)  . .  ?
C18  C19  1.403(6)  . .  ?
C18  B2  1.555(6)  . .  ?
C19  C20  1.388(6)  . .  ?
C22  C23  1.396(7)  . .  ?
C22  C27  1.390(5)  . .  ?
C23  C24  1.402(6)  . .  ?
C24  C25  1.383(5)  . .  ?
C25  C26  1.405(7)  . .  ?
C25  B1  1.557(6)  . .  ?
C26  C27  1.394(6)  . .  ?
O1S  C1S  1.42(1)  . .  ?
O2S  C2S  1.56(1)  . .  ?
C2S  C3S  1.58(1)  . .  ?
O3S  C4S  1.48(1)  . .  ?
C4S  C5S  1.53(1)  . .  ?
O4aS  O4bS  1.19(1)  . .  ?
O4aS  C6S  1.374(9)  . .  ?
O4bS  C6S  1.57(1)  . .  ?
O5S  C7S  1.17(1)  . .  ?

loop_
     _geom_contact_atom_site_label_1
     _geom_contact_atom_site_label_2
     _geom_contact_distance
     _geom_contact_site_symmetry_1
     _geom_contact_site_symmetry_2
     _geom_contact_publ_flag
     ?   ?   ?   ?   ?   ?

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1  O1  H1OH  110(3)  .  .  .  ?
C3  O2  H2OH  116(4)  .  .  .  ?
C9  O3  H3OH  115  .  .  .  ?
C11  O4  H4OH  105(4)  .  .  .  ?
B1  O5  H5OH  114(3)  .  .  .  ?
C28  O6  B1  122.1(4)  .  .  .  ?
B2  O7  H7OH  113(3)  .  .  .  ?
C21  O8  B2  122.0(4)  .  .  .  ?
O1  C1  C2  121.0(4)  .  .  .  ?
O1  C1  C6  117.5(4)  .  .  .  ?
C2  C1  C6  121.5(4)  .  .  .  ?
C1  C2  C3  119.6(4)  .  .  .  ?
O2  C3  C2  120.8(4)  .  .  .  ?
O2  C3  C4  117.3(3)  .  .  .  ?
C2  C3  C4  122.0(4)  .  .  .  ?
C3  C4  C5  116.4(3)  .  .  .  ?
C3  C4  C14  119.7(4)  .  .  2_656  ?
C5  C4  C14  123.9(4)  .  .  2_656  ?
C4  C5  C6  123.8(4)  .  .  .  ?
C1  C6  C5  116.7(4)  .  .  .  ?
C1  C6  C7  120.3(3)  .  .  .  ?
C5  C6  C7  122.8(4)  .  .  .  ?
C6  C7  C8  114.5(3)  .  .  .  ?
C6  C7  C22  111.4(3)  .  .  .  ?
C8  C7  C22  112.2(4)  .  .  .  ?
C7  C8  C9  118.7(3)  .  .  .  ?
C7  C8  C13  124.0(3)  .  .  .  ?
C9  C8  C13  117.2(4)  .  .  .  ?
O3  C9  C8  117.0(4)  .  .  .  ?
O3  C9  C10  121.8(3)  .  .  .  ?
C8  C9  C10  121.2(3)  .  .  .  ?
C9  C10  C11  119.9(3)  .  .  .  ?
O4  C11  C10  121.5(3)  .  .  .  ?
O4  C11  C12  117.4(3)  .  .  .  ?
C10  C11  C12  121.2(4)  .  .  .  ?
C11  C12  C13  117.6(3)  .  .  .  ?
C11  C12  C14  119.9(4)  .  .  .  ?
C13  C12  C14  122.4(3)  .  .  .  ?
C8  C13  C12  122.9(3)  .  .  .  ?
C4  C14  C12  110.5(3)  .  2_656  .  ?
C4  C14  C15  115.6(3)  .  2_656  .  ?
C12  C14  C15  114.4(4)  .  .  .  ?
C14  C15  C16  120.3(3)  .  .  .  ?
C14  C15  C20  122.2(4)  .  .  .  ?
C16  C15  C20  117.4(3)  .  .  .  ?
C15  C16  C17  121.2(3)  .  .  .  ?
C16  C17  C18  122.2(4)  .  .  .  ?
C17  C18  C19  116.1(4)  .  .  .  ?
C17  C18  B2  122.8(4)  .  .  .  ?
C19  C18  B2  121.0(3)  .  .  .  ?
C18  C19  C20  122.0(3)  .  .  .  ?
C15  C20  C19  121.2(4)  .  .  .  ?
C7  C22  C23  122.0(3)  .  .  .  ?
C7  C22  C27  119.9(4)  .  .  .  ?
C23  C22  C27  118.0(4)  .  .  .  ?
C22  C23  C24  120.5(4)  .  .  .  ?
C23  C24  C25  122.2(5)  .  .  .  ?
C24  C25  C26  116.8(4)  .  .  .  ?
C24  C25  B1  124.0(4)  .  .  .  ?
C26  C25  B1  119.3(4)  .  .  .  ?
C25  C26  C27  121.5(4)  .  .  .  ?
C22  C27  C26  121.0(4)  .  .  .  ?
O5  B1  O6  118.2(4)  .  .  .  ?
O5  B1  C25  124.1(4)  .  .  .  ?
O6  B1  C25  117.7(5)  .  .  .  ?
O7  B2  O8  119.0(4)  .  .  .  ?
O7  B2  C18  122.7(4)  .  .  .  ?
O8  B2  C18  118.3(5)  .  .  .  ?
O2S  C2S  C3S  103.5(6)  .  .  .  ?
O3S  C4S  C5S  99.2(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
C28  O6  B1  O5  -1.9(7)  .  .  .  . ?
C28  O6  B1  C25  179.8(4)  .  .  .  . ?
C21  O8  B2  O7  -5.8(7)  .  .  .  . ?
C21  O8  B2  C18  172.2(4)  .  .  .  . ?
O1  C1  C2  C3  176.8(3)  .  .  .  . ?
C6  C1  C2  C3  -1.2(6)  .  .  .  . ?
O1  C1  C6  C5  -179.0(3)  .  .  .  . ?
O1  C1  C6  C7  -4.2(5)  .  .  .  . ?
C2  C1  C6  C5  -0.8(5)  .  .  .  . ?
C2  C1  C6  C7  173.9(3)  .  .  .  . ?
C1  C2  C3  O2  -178.0(3)  .  .  .  . ?
C1  C2  C3  C4  1.9(6)  .  .  .  . ?
O2  C3  C4  C5  179.5(3)  .  .  .  . ?
C2  C3  C4  C5  -0.5(5)  .  .  .  . ?
C3  C4  C5  C6  -1.8(5)  .  .  .  . ?
C4  C5  C6  C1  2.4(5)  .  .  .  . ?
C4  C5  C6  C7  -172.2(3)  .  .  .  . ?
C1  C6  C7  C8  77.3(4)  .  .  .  . ?
C1  C6  C7  C22  -154.0(3)  .  .  .  . ?
C5  C6  C7  C8  -108.3(4)  .  .  .  . ?
C5  C6  C7  C22  20.4(5)  .  .  .  . ?
C6  C7  C8  C9  -158.5(4)  .  .  .  . ?
C6  C7  C8  C13  25.3(6)  .  .  .  . ?
C22  C7  C8  C9  73.2(5)  .  .  .  . ?
C22  C7  C8  C13  -102.9(5)  .  .  .  . ?
C6  C7  C22  C23  -92.0(5)  .  .  .  . ?
C6  C7  C22  C27  84.0(4)  .  .  .  . ?
C8  C7  C22  C23  37.9(5)  .  .  .  . ?
C8  C7  C22  C27  -146.1(4)  .  .  .  . ?
C7  C8  C9  O3  2.5(6)  .  .  .  . ?
C7  C8  C9  C10  -178.0(4)  .  .  .  . ?
C13  C8  C9  O3  178.9(4)  .  .  .  . ?
C13  C8  C9  C10  -1.6(6)  .  .  .  . ?
C7  C8  C13  C12  176.7(4)  .  .  .  . ?
C9  C8  C13  C12  0.5(6)  .  .  .  . ?
O3  C9  C10  C11  -179.2(4)  .  .  .  . ?
C8  C9  C10  C11  1.3(7)  .  .  .  . ?
C9  C10  C11  O4  -179.8(4)  .  .  .  . ?
C9  C10  C11  C12  0.0(7)  .  .  .  . ?
O4  C11  C12  C13  178.8(4)  .  .  .  . ?
O4  C11  C12  C14  -3.4(6)  .  .  .  . ?
C10  C11  C12  C13  -1.0(6)  .  .  .  . ?
C10  C11  C12  C14  176.7(4)  .  .  .  . ?
C11  C12  C13  C8  0.7(6)  .  .  .  . ?
C14  C12  C13  C8  -177.0(4)  .  .  .  . ?
C11  C12  C14  C15  86.8(5)  .  .  .  . ?
C13  C12  C14  C15  -95.5(5)  .  .  .  . ?
C12  C14  C15  C16  -19.1(6)  .  .  .  . ?
C12  C14  C15  C20  165.3(4)  .  .  .  . ?
C14  C15  C16  C17  -176.1(4)  .  .  .  . ?
C20  C15  C16  C17  -0.3(7)  .  .  .  . ?
C14  C15  C20  C19  175.8(4)  .  .  .  . ?
C16  C15  C20  C19  0.0(5)  .  .  .  . ?
C15  C16  C17  C18  0.5(7)  .  .  .  . ?
C16  C17  C18  C19  -0.4(7)  .  .  .  . ?
C16  C17  C18  B2  177.7(4)  .  .  .  . ?
C17  C18  C19  C20  0.2(6)  .  .  .  . ?
B2  C18  C19  C20  -178.0(4)  .  .  .  . ?
C17  C18  B2  O7  19.5(7)  .  .  .  . ?
C17  C18  B2  O8  -158.5(4)  .  .  .  . ?
C19  C18  B2  O7  -162.5(4)  .  .  .  . ?
C19  C18  B2  O8  19.6(7)  .  .  .  . ?
C18  C19  C20  C15  0(1)  .  .  .  . ?
C7  C22  C23  C24  173.4(4)  .  .  .  . ?
C27  C22  C23  C24  -2.7(6)  .  .  .  . ?
C7  C22  C27  C26  -174.6(4)  .  .  .  . ?
C23  C22  C27  C26  1.6(6)  .  .  .  . ?
C22  C23  C24  C25  1.4(7)  .  .  .  . ?
C23  C24  C25  C26  1.1(6)  .  .  .  . ?
C23  C24  C25  B1  -177.8(4)  .  .  .  . ?
C24  C25  C26  C27  -2.2(6)  .  .  .  . ?
B1  C25  C26  C27  176.7(4)  .  .  .  . ?
C24  C25  B1  O5  7.0(7)  .  .  .  . ?
C24  C25  B1  O6  -174.7(4)  .  .  .  . ?
C26  C25  B1  O5  -171.8(4)  .  .  .  . ?
C26  C25  B1  O6  6.4(6)  .  .  .  . ?
C25  C26  C27  C22  0.9(7)  .  .  .  . ?
#===END
