 
data_mo_d8v19629_0m 
  
_audit_creation_method            SHELXL-2013 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C30 H28 B2 O2' 
_chemical_formula_weight          442.14 
  
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       monoclinic 
_space_group_IT_number            14 
_space_group_name_H-M_alt         'P 21/n' 
_space_group_name_Hall            '-P 2yn' 
  
_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+1/2, y+1/2, -z+1/2' 
 '-x, -y, -z' 
 'x-1/2, -y-1/2, z-1/2' 
  
_cell_length_a                    12.3732(4) 
_cell_length_b                    8.0799(3) 
_cell_length_c                    25.7096(10) 
_cell_angle_alpha                 90 
_cell_angle_beta                  100.6030(10) 
_cell_angle_gamma                 90 
_cell_volume                      2526.41(16) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     7390 
_cell_measurement_theta_min       5.293 
_cell_measurement_theta_max       53.497 
  
_exptl_crystal_description        prismatic 
_exptl_crystal_colour             colorless 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     ? 
_exptl_crystal_density_diffrn     1.162 
_exptl_crystal_F_000              936 
_exptl_transmission_factor_min    ? 
_exptl_transmission_factor_max    ? 
_exptl_crystal_size_max           0.200 
_exptl_crystal_size_mid           0.150 
_exptl_crystal_size_min           0.120 
_exptl_absorpt_coefficient_mu     0.070 
_shelx_estimated_absorpt_T_min    0.986 
_shelx_estimated_absorpt_T_max    0.992 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.6346 
_exptl_absorpt_correction_T_max   0.7456 
_exptl_absorpt_process_details    sadabs 
  
_exptl_special_details 
; 
 ? 
; 
  
_diffrn_ambient_temperature       293(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_source                    ? 
_diffrn_measurement_device_type   'Bruker APEX-II CCD' 
_diffrn_measurement_method        'φ and ω scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_reflns_number             23738 
_diffrn_reflns_av_unetI/netI      0.0272 
_diffrn_reflns_av_R_equivalents   0.0349 
_diffrn_reflns_limit_h_min        -14 
_diffrn_reflns_limit_h_max        14 
_diffrn_reflns_limit_k_min        -9 
_diffrn_reflns_limit_k_max        9 
_diffrn_reflns_limit_l_min        -31 
_diffrn_reflns_limit_l_max        31 
_diffrn_reflns_theta_min          2.647 
_diffrn_reflns_theta_max          25.498 
_diffrn_reflns_theta_full         25.242 
_diffrn_measured_fraction_theta_max   0.994 
_diffrn_measured_fraction_theta_full  0.994 
_diffrn_reflns_Laue_measured_fraction_max    0.994 
_diffrn_reflns_Laue_measured_fraction_full   0.994 
_diffrn_reflns_point_group_measured_fraction_max   0.994 
_diffrn_reflns_point_group_measured_fraction_full  0.994 
_reflns_number_total              4665 
_reflns_number_gt                 3336 
_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        'Bruker APEX2' 
_computing_cell_refinement        'Bruker SAINT' 
_computing_data_reduction         'Bruker SAINT' 
_computing_structure_solution     'SHELXS-97 (Sheldrick 2008)' 
_computing_structure_refinement   'SHELXL-2013 (Sheldrick, 2013)' 
_computing_molecular_graphics     'Bruker SHELXTL' 
_computing_publication_material   'Bruker SHELXTL' 
  
_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)+(0.0670P)²+0.4341P] 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      SHELXL 
_refine_ls_extinction_coef        0.020(4) 
_refine_ls_extinction_expression 
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^' 
_refine_ls_number_reflns          4665 
_refine_ls_number_parameters      314 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0722 
_refine_ls_R_factor_gt            0.0493 
_refine_ls_wR_factor_ref          0.1462 
_refine_ls_wR_factor_gt           0.1275 
_refine_ls_goodness_of_fit_ref    1.050 
_refine_ls_restrained_S_all       1.050 
_refine_ls_shift/su_max           0.003 
_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 0.34814(10) 0.24090(16) 0.44647(5) 0.0662(4) Uani 1 1 d . . . . . 
O2 O 0.59311(9) 0.60000(17) 0.37392(5) 0.0666(4) Uani 1 1 d . . . . . 
C1 C 0.45022(15) 0.3090(2) 0.44661(7) 0.0614(5) Uani 1 1 d . . . . . 
C2 C 0.53573(17) 0.2616(3) 0.48617(8) 0.0781(6) Uani 1 1 d . . . . . 
H2 H 0.5239 0.1859 0.5118 0.094 Uiso 1 1 calc R U . . . 
C3 C 0.63856(18) 0.3274(3) 0.48729(9) 0.0917(7) Uani 1 1 d . . . . . 
H3 H 0.6965 0.2947 0.5137 0.110 Uiso 1 1 calc R U . . . 
C4 C 0.65726(16) 0.4411(3) 0.44990(8) 0.0833(6) Uani 1 1 d . . . . . 
H4 H 0.7269 0.4859 0.4512 0.100 Uiso 1 1 calc R U . . . 
C5 C 0.57152(14) 0.4870(2) 0.41077(7) 0.0622(5) Uani 1 1 d . . . . . 
C6 C 0.46563(13) 0.4229(2) 0.40792(6) 0.0538(4) Uani 1 1 d . . . . . 
C7 C 0.37629(13) 0.4704(2) 0.36603(6) 0.0513(4) Uani 1 1 d . . . . . 
C8 C 0.27108(13) 0.4011(2) 0.36475(7) 0.0539(4) Uani 1 1 d . . . . . 
C9 C 0.18752(14) 0.4477(2) 0.32319(7) 0.0615(5) Uani 1 1 d . . . . . 
H9 H 0.1176 0.4029 0.3212 0.074 Uiso 1 1 calc R U . . . 
C10 C 0.20620(15) 0.5589(3) 0.28488(8) 0.0685(5) Uani 1 1 d . . . . . 
H10 H 0.1491 0.5890 0.2577 0.082 Uiso 1 1 calc R U . . . 
C11 C 0.30987(14) 0.6250(2) 0.28712(7) 0.0642(5) Uani 1 1 d . . . . . 
H11 H 0.3216 0.6992 0.2611 0.077 Uiso 1 1 calc R U . . . 
C12 C 0.39730(13) 0.5834(2) 0.32735(6) 0.0546(4) Uani 1 1 d . . . . . 
C13 C 0.14699(14) 0.1902(2) 0.41503(7) 0.0576(4) Uani 1 1 d . . . . . 
C14 C 0.06079(15) 0.2787(2) 0.43079(7) 0.0629(5) Uani 1 1 d . . . . . 
C15 C -0.03421(16) 0.1967(3) 0.43759(7) 0.0688(5) Uani 1 1 d . . . . . 
H15 H -0.0905 0.2566 0.4483 0.083 Uiso 1 1 calc R U . . . 
C16 C -0.04767(16) 0.0282(3) 0.42894(7) 0.0687(5) Uani 1 1 d . . . . . 
C17 C 0.03715(17) -0.0569(3) 0.41294(7) 0.0708(5) Uani 1 1 d . . . . . 
H17 H 0.0294 -0.1701 0.4069 0.085 Uiso 1 1 calc R U . . . 
C18 C 0.13333(15) 0.0195(2) 0.40552(7) 0.0629(5) Uani 1 1 d . . . . . 
C19 C 0.22162(19) -0.0788(3) 0.38574(10) 0.0883(7) Uani 1 1 d . . . . . 
H19A H 0.2282 -0.0408 0.3511 0.132 Uiso 1 1 calc R U . . . 
H19B H 0.2022 -0.1940 0.3841 0.132 Uiso 1 1 calc R U . . . 
H19C H 0.2905 -0.0641 0.4095 0.132 Uiso 1 1 calc R U . . . 
C20 C 0.0711(2) 0.4620(3) 0.44118(10) 0.0893(7) Uani 1 1 d . . . . . 
H20A H 0.1173 0.4808 0.4750 0.134 Uiso 1 1 calc R U . . . 
H20B H -0.0004 0.5081 0.4411 0.134 Uiso 1 1 calc R U . . . 
H20C H 0.1031 0.5139 0.4140 0.134 Uiso 1 1 calc R U . . . 
C21 C -0.15219(19) -0.0582(3) 0.43639(10) 0.0970(8) Uani 1 1 d . . . . . 
H21A H -0.1842 0.0000 0.4624 0.145 Uiso 1 1 calc R U . . . 
H21B H -0.1355 -0.1696 0.4481 0.145 Uiso 1 1 calc R U . . . 
H21C H -0.2032 -0.0599 0.4034 0.145 Uiso 1 1 calc R U . . . 
C22 C 0.55409(12) 0.7739(2) 0.29187(7) 0.0561(4) Uani 1 1 d . . . . . 
C23 C 0.57703(14) 0.7139(2) 0.24402(7) 0.0626(5) Uani 1 1 d . . . . . 
C24 C 0.61204(14) 0.8230(3) 0.20851(7) 0.0717(6) Uani 1 1 d . . . . . 
H24 H 0.6279 0.7821 0.1769 0.086 Uiso 1 1 calc R U . . . 
C25 C 0.62385(14) 0.9904(3) 0.21900(9) 0.0746(6) Uani 1 1 d . . . . . 
C26 C 0.60149(15) 1.0472(3) 0.26630(9) 0.0743(6) Uani 1 1 d . . . . . 
H26 H 0.6098 1.1594 0.2740 0.089 Uiso 1 1 calc R U . . . 
C27 C 0.56709(13) 0.9439(2) 0.30288(8) 0.0634(5) Uani 1 1 d . . . . . 
C28 C 0.5411(2) 1.0130(3) 0.35365(10) 0.0942(7) Uani 1 1 d . . . . . 
H28A H 0.4636 1.0034 0.3533 0.141 Uiso 1 1 calc R U . . . 
H28B H 0.5621 1.1274 0.3569 0.141 Uiso 1 1 calc R U . . . 
H28C H 0.5809 0.9522 0.3831 0.141 Uiso 1 1 calc R U . . . 
C29 C 0.5677(2) 0.5325(3) 0.23093(9) 0.0911(7) Uani 1 1 d . . . . . 
H29A H 0.6072 0.4697 0.2600 0.137 Uiso 1 1 calc R U . . . 
H29B H 0.5982 0.5114 0.1998 0.137 Uiso 1 1 calc R U . . . 
H29C H 0.4917 0.5005 0.2245 0.137 Uiso 1 1 calc R U . . . 
C30 C 0.6582(2) 1.1070(4) 0.17893(10) 0.1104(9) Uani 1 1 d . . . . . 
H30A H 0.6874 1.0442 0.1530 0.166 Uiso 1 1 calc R U . . . 
H30B H 0.7135 1.1814 0.1966 0.166 Uiso 1 1 calc R U . . . 
H30C H 0.5956 1.1692 0.1618 0.166 Uiso 1 1 calc R U . . . 
B1 B 0.25632(17) 0.2785(3) 0.40881(8) 0.0588(5) Uani 1 1 d . . . . . 
B2 B 0.51494(16) 0.6523(3) 0.33187(8) 0.0579(5) 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 
O1 C1 1.377(2) . ? 
O1 B1 1.384(2) . ? 
O2 C5 1.377(2) . ? 
O2 B2 1.378(2) . ? 
C1 C2 1.380(3) . ? 
C1 C6 1.394(2) . ? 
C2 C3 1.374(3) . ? 
C2 H2 0.9300 . ? 
C3 C4 1.380(3) . ? 
C3 H3 0.9300 . ? 
C4 C5 1.372(3) . ? 
C4 H4 0.9300 . ? 
C5 C6 1.398(2) . ? 
C6 C7 1.446(2) . ? 
C7 C12 1.409(2) . ? 
C7 C8 1.412(2) . ? 
C8 C9 1.395(2) . ? 
C8 B1 1.541(3) . ? 
C9 C10 1.384(2) . ? 
C9 H9 0.9300 . ? 
C10 C11 1.381(2) . ? 
C10 H10 0.9300 . ? 
C11 C12 1.393(2) . ? 
C11 H11 0.9300 . ? 
C12 B2 1.542(3) . ? 
C13 C14 1.405(2) . ? 
C13 C18 1.406(3) . ? 
C13 B1 1.564(3) . ? 
C14 C15 1.388(2) . ? 
C14 C20 1.506(3) . ? 
C15 C16 1.384(3) . ? 
C15 H15 0.9300 . ? 
C16 C17 1.379(3) . ? 
C16 C21 1.513(3) . ? 
C17 C18 1.384(3) . ? 
C17 H17 0.9300 . ? 
C18 C19 1.512(3) . ? 
C19 H19A 0.9600 . ? 
C19 H19B 0.9600 . ? 
C19 H19C 0.9600 . ? 
C20 H20A 0.9600 . ? 
C20 H20B 0.9600 . ? 
C20 H20C 0.9600 . ? 
C21 H21A 0.9600 . ? 
C21 H21B 0.9600 . ? 
C21 H21C 0.9600 . ? 
C22 C23 1.399(2) . ? 
C22 C27 1.406(3) . ? 
C22 B2 1.562(3) . ? 
C23 C24 1.394(3) . ? 
C23 C29 1.504(3) . ? 
C24 C25 1.381(3) . ? 
C24 H24 0.9300 . ? 
C25 C26 1.375(3) . ? 
C25 C30 1.514(3) . ? 
C26 C27 1.382(3) . ? 
C26 H26 0.9300 . ? 
C27 C28 1.508(3) . ? 
C28 H28A 0.9600 . ? 
C28 H28B 0.9600 . ? 
C28 H28C 0.9600 . ? 
C29 H29A 0.9600 . ? 
C29 H29B 0.9600 . ? 
C29 H29C 0.9600 . ? 
C30 H30A 0.9600 . ? 
C30 H30B 0.9600 . ? 
C30 H30C 0.9600 . ? 
  
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 
C1 O1 B1 123.27(15) . . ? 
C5 O2 B2 123.10(14) . . ? 
O1 C1 C2 118.01(17) . . ? 
O1 C1 C6 120.52(16) . . ? 
C2 C1 C6 121.48(17) . . ? 
C3 C2 C1 119.3(2) . . ? 
C3 C2 H2 120.4 . . ? 
C1 C2 H2 120.4 . . ? 
C2 C3 C4 121.1(2) . . ? 
C2 C3 H3 119.5 . . ? 
C4 C3 H3 119.5 . . ? 
C5 C4 C3 119.01(19) . . ? 
C5 C4 H4 120.5 . . ? 
C3 C4 H4 120.5 . . ? 
C4 C5 O2 117.53(17) . . ? 
C4 C5 C6 121.91(18) . . ? 
O2 C5 C6 120.55(15) . . ? 
C1 C6 C5 117.22(16) . . ? 
C1 C6 C7 121.37(16) . . ? 
C5 C6 C7 121.40(16) . . ? 
C12 C7 C8 121.97(15) . . ? 
C12 C7 C6 118.86(15) . . ? 
C8 C7 C6 119.16(15) . . ? 
C9 C8 C7 117.47(15) . . ? 
C9 C8 B1 124.40(16) . . ? 
C7 C8 B1 118.12(15) . . ? 
C10 C9 C8 121.53(16) . . ? 
C10 C9 H9 119.2 . . ? 
C8 C9 H9 119.2 . . ? 
C11 C10 C9 119.80(17) . . ? 
C11 C10 H10 120.1 . . ? 
C9 C10 H10 120.1 . . ? 
C10 C11 C12 121.75(17) . . ? 
C10 C11 H11 119.1 . . ? 
C12 C11 H11 119.1 . . ? 
C11 C12 C7 117.46(15) . . ? 
C11 C12 B2 124.21(16) . . ? 
C7 C12 B2 118.32(15) . . ? 
C14 C13 C18 118.47(16) . . ? 
C14 C13 B1 120.94(16) . . ? 
C18 C13 B1 120.58(16) . . ? 
C15 C14 C13 119.91(18) . . ? 
C15 C14 C20 119.58(18) . . ? 
C13 C14 C20 120.51(16) . . ? 
C16 C15 C14 121.93(19) . . ? 
C16 C15 H15 119.0 . . ? 
C14 C15 H15 119.0 . . ? 
C17 C16 C15 117.55(17) . . ? 
C17 C16 C21 121.5(2) . . ? 
C15 C16 C21 120.9(2) . . ? 
C16 C17 C18 122.65(19) . . ? 
C16 C17 H17 118.7 . . ? 
C18 C17 H17 118.7 . . ? 
C17 C18 C13 119.48(18) . . ? 
C17 C18 C19 120.32(18) . . ? 
C13 C18 C19 120.17(17) . . ? 
C18 C19 H19A 109.5 . . ? 
C18 C19 H19B 109.5 . . ? 
H19A C19 H19B 109.5 . . ? 
C18 C19 H19C 109.5 . . ? 
H19A C19 H19C 109.5 . . ? 
H19B C19 H19C 109.5 . . ? 
C14 C20 H20A 109.5 . . ? 
C14 C20 H20B 109.5 . . ? 
H20A C20 H20B 109.5 . . ? 
C14 C20 H20C 109.5 . . ? 
H20A C20 H20C 109.5 . . ? 
H20B C20 H20C 109.5 . . ? 
C16 C21 H21A 109.5 . . ? 
C16 C21 H21B 109.5 . . ? 
H21A C21 H21B 109.5 . . ? 
C16 C21 H21C 109.5 . . ? 
H21A C21 H21C 109.5 . . ? 
H21B C21 H21C 109.5 . . ? 
C23 C22 C27 118.76(17) . . ? 
C23 C22 B2 119.91(17) . . ? 
C27 C22 B2 121.33(16) . . ? 
C24 C23 C22 119.65(19) . . ? 
C24 C23 C29 119.34(18) . . ? 
C22 C23 C29 120.98(18) . . ? 
C25 C24 C23 121.69(19) . . ? 
C25 C24 H24 119.2 . . ? 
C23 C24 H24 119.2 . . ? 
C26 C25 C24 117.93(18) . . ? 
C26 C25 C30 121.5(2) . . ? 
C24 C25 C30 120.6(2) . . ? 
C25 C26 C27 122.5(2) . . ? 
C25 C26 H26 118.7 . . ? 
C27 C26 H26 118.7 . . ? 
C26 C27 C22 119.44(18) . . ? 
C26 C27 C28 120.45(19) . . ? 
C22 C27 C28 120.09(18) . . ? 
C27 C28 H28A 109.5 . . ? 
C27 C28 H28B 109.5 . . ? 
H28A C28 H28B 109.5 . . ? 
C27 C28 H28C 109.5 . . ? 
H28A C28 H28C 109.5 . . ? 
H28B C28 H28C 109.5 . . ? 
C23 C29 H29A 109.5 . . ? 
C23 C29 H29B 109.5 . . ? 
H29A C29 H29B 109.5 . . ? 
C23 C29 H29C 109.5 . . ? 
H29A C29 H29C 109.5 . . ? 
H29B C29 H29C 109.5 . . ? 
C25 C30 H30A 109.5 . . ? 
C25 C30 H30B 109.5 . . ? 
H30A C30 H30B 109.5 . . ? 
C25 C30 H30C 109.5 . . ? 
H30A C30 H30C 109.5 . . ? 
H30B C30 H30C 109.5 . . ? 
O1 B1 C8 117.54(16) . . ? 
O1 B1 C13 116.26(16) . . ? 
C8 B1 C13 126.20(17) . . ? 
O2 B2 C12 117.73(17) . . ? 
O2 B2 C22 116.83(15) . . ? 
C12 B2 C22 125.43(16) . . ? 
  
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 
B1 O1 C1 C2 -179.84(18) . . . . ? 
B1 O1 C1 C6 0.5(3) . . . . ? 
O1 C1 C2 C3 179.95(19) . . . . ? 
C6 C1 C2 C3 -0.4(3) . . . . ? 
C1 C2 C3 C4 0.7(4) . . . . ? 
C2 C3 C4 C5 -0.7(4) . . . . ? 
C3 C4 C5 O2 -179.7(2) . . . . ? 
C3 C4 C5 C6 0.5(3) . . . . ? 
B2 O2 C5 C4 178.02(18) . . . . ? 
B2 O2 C5 C6 -2.1(3) . . . . ? 
O1 C1 C6 C5 179.79(16) . . . . ? 
C2 C1 C6 C5 0.2(3) . . . . ? 
O1 C1 C6 C7 -1.3(3) . . . . ? 
C2 C1 C6 C7 179.03(17) . . . . ? 
C4 C5 C6 C1 -0.2(3) . . . . ? 
O2 C5 C6 C1 179.94(16) . . . . ? 
C4 C5 C6 C7 -179.07(18) . . . . ? 
O2 C5 C6 C7 1.1(3) . . . . ? 
C1 C6 C7 C12 -178.63(16) . . . . ? 
C5 C6 C7 C12 0.2(3) . . . . ? 
C1 C6 C7 C8 0.7(3) . . . . ? 
C5 C6 C7 C8 179.55(16) . . . . ? 
C12 C7 C8 C9 0.5(2) . . . . ? 
C6 C7 C8 C9 -178.84(15) . . . . ? 
C12 C7 C8 B1 179.93(16) . . . . ? 
C6 C7 C8 B1 0.6(2) . . . . ? 
C7 C8 C9 C10 -0.7(3) . . . . ? 
B1 C8 C9 C10 179.89(17) . . . . ? 
C8 C9 C10 C11 0.6(3) . . . . ? 
C9 C10 C11 C12 -0.3(3) . . . . ? 
C10 C11 C12 C7 0.1(3) . . . . ? 
C10 C11 C12 B2 179.69(18) . . . . ? 
C8 C7 C12 C11 -0.2(3) . . . . ? 
C6 C7 C12 C11 179.14(16) . . . . ? 
C8 C7 C12 B2 -179.81(16) . . . . ? 
C6 C7 C12 B2 -0.5(2) . . . . ? 
C18 C13 C14 C15 1.2(3) . . . . ? 
B1 C13 C14 C15 -178.07(17) . . . . ? 
C18 C13 C14 C20 -179.66(18) . . . . ? 
B1 C13 C14 C20 1.0(3) . . . . ? 
C13 C14 C15 C16 -0.4(3) . . . . ? 
C20 C14 C15 C16 -179.55(19) . . . . ? 
C14 C15 C16 C17 -0.2(3) . . . . ? 
C14 C15 C16 C21 -179.73(19) . . . . ? 
C15 C16 C17 C18 0.1(3) . . . . ? 
C21 C16 C17 C18 179.58(19) . . . . ? 
C16 C17 C18 C13 0.7(3) . . . . ? 
C16 C17 C18 C19 -177.45(19) . . . . ? 
C14 C13 C18 C17 -1.4(3) . . . . ? 
B1 C13 C18 C17 177.94(17) . . . . ? 
C14 C13 C18 C19 176.81(18) . . . . ? 
B1 C13 C18 C19 -3.9(3) . . . . ? 
C27 C22 C23 C24 0.0(2) . . . . ? 
B2 C22 C23 C24 -179.94(15) . . . . ? 
C27 C22 C23 C29 178.21(18) . . . . ? 
B2 C22 C23 C29 -1.7(3) . . . . ? 
C22 C23 C24 C25 -0.7(3) . . . . ? 
C29 C23 C24 C25 -178.88(19) . . . . ? 
C23 C24 C25 C26 0.9(3) . . . . ? 
C23 C24 C25 C30 -177.89(17) . . . . ? 
C24 C25 C26 C27 -0.6(3) . . . . ? 
C30 C25 C26 C27 178.20(18) . . . . ? 
C25 C26 C27 C22 0.0(3) . . . . ? 
C25 C26 C27 C28 -178.56(19) . . . . ? 
C23 C22 C27 C26 0.3(2) . . . . ? 
B2 C22 C27 C26 -179.74(16) . . . . ? 
C23 C22 C27 C28 178.88(18) . . . . ? 
B2 C22 C27 C28 -1.2(3) . . . . ? 
C1 O1 B1 C8 0.8(3) . . . . ? 
C1 O1 B1 C13 -179.67(15) . . . . ? 
C9 C8 B1 O1 178.05(16) . . . . ? 
C7 C8 B1 O1 -1.4(2) . . . . ? 
C9 C8 B1 C13 -1.4(3) . . . . ? 
C7 C8 B1 C13 179.18(17) . . . . ? 
C14 C13 B1 O1 109.1(2) . . . . ? 
C18 C13 B1 O1 -70.2(2) . . . . ? 
C14 C13 B1 C8 -71.4(2) . . . . ? 
C18 C13 B1 C8 109.3(2) . . . . ? 
C5 O2 B2 C12 1.8(3) . . . . ? 
C5 O2 B2 C22 -176.84(15) . . . . ? 
C11 C12 B2 O2 179.96(17) . . . . ? 
C7 C12 B2 O2 -0.4(3) . . . . ? 
C11 C12 B2 C22 -1.6(3) . . . . ? 
C7 C12 B2 C22 178.02(16) . . . . ? 
C23 C22 B2 O2 99.8(2) . . . . ? 
C27 C22 B2 O2 -80.1(2) . . . . ? 
C23 C22 B2 C12 -78.7(2) . . . . ? 
C27 C22 B2 C12 101.4(2) . . . . ? 
  
_refine_diff_density_max    0.155 
_refine_diff_density_min   -0.125 
_refine_diff_density_rms    0.027 
  
_shelxl_version_number 2013-4 
  
  
  
