 
data_mo_d8v19820_0m 
  
_audit_creation_method            SHELXL-2013 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C36 H32 B2 O2' 
_chemical_formula_weight          518.23 
  
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            19 
_space_group_name_H-M_alt         'P 21 21 21' 
_space_group_name_Hall            'P 2ac 2ab' 
  
_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, z+1/2' 
 '-x, y+1/2, -z+1/2' 
 'x+1/2, -y+1/2, -z' 
  
_cell_length_a                    8.0150(3) 
_cell_length_b                    14.7515(6) 
_cell_length_c                    24.6982(8) 
_cell_angle_alpha                 90 
_cell_angle_beta                  90 
_cell_angle_gamma                 90 
_cell_volume                      2920.15(19) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     193(2) 
_cell_measurement_reflns_used     6493 
_cell_measurement_theta_min       5.343 
_cell_measurement_theta_max       54.676 
  
_exptl_crystal_description        prismatic 
_exptl_crystal_colour             colorless 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     ? 
_exptl_crystal_density_diffrn     1.179 
_exptl_crystal_F_000              1096 
_exptl_transmission_factor_min    ? 
_exptl_transmission_factor_max    ? 
_exptl_crystal_size_max           0.200 
_exptl_crystal_size_mid           0.160 
_exptl_crystal_size_min           0.130 
_exptl_absorpt_coefficient_mu     0.070 
_shelx_estimated_absorpt_T_min    0.986 
_shelx_estimated_absorpt_T_max    0.991 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.4953 
_exptl_absorpt_correction_T_max   0.7456 
_exptl_absorpt_process_details    sadabs 
  
_exptl_special_details 
; 
 ? 
; 
  
_diffrn_ambient_temperature       193(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             14696 
_diffrn_reflns_av_unetI/netI      0.0683 
_diffrn_reflns_av_R_equivalents   0.0593 
_diffrn_reflns_limit_h_min        -9 
_diffrn_reflns_limit_h_max        9 
_diffrn_reflns_limit_k_min        -18 
_diffrn_reflns_limit_k_max        14 
_diffrn_reflns_limit_l_min        -30 
_diffrn_reflns_limit_l_max        27 
_diffrn_reflns_theta_min          2.672 
_diffrn_reflns_theta_max          25.985 
_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   0.995 
_diffrn_reflns_point_group_measured_fraction_full  0.994 
_reflns_number_total              5706 
_reflns_number_gt                 4893 
_reflns_threshold_expression      'I > 2σ(I)' 
_reflns_Friedel_coverage          0.761 
_reflns_Friedel_fraction_max      0.995 
_reflns_Friedel_fraction_full     0.995 
  
_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)+(0.0621P)²+0.3152P] 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        0.019(4) 
_refine_ls_extinction_expression 
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^' 
_refine_ls_abs_structure_details 
; 
 Flack x determined using 1828 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
; 
_refine_ls_abs_structure_Flack    2.2(9) 
_chemical_absolute_configuration  unk 
_refine_ls_number_reflns          5706 
_refine_ls_number_parameters      368 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0586 
_refine_ls_R_factor_gt            0.0483 
_refine_ls_wR_factor_ref          0.1313 
_refine_ls_wR_factor_gt           0.1208 
_refine_ls_goodness_of_fit_ref    1.032 
_refine_ls_restrained_S_all       1.032 
_refine_ls_shift/su_max           0.026 
_refine_ls_shift/su_mean          0.001 
  
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 0.1159(3) 0.31112(13) 0.67847(7) 0.0337(5) Uani 1 1 d . . . . . 
O2 O 0.4450(2) 0.05312(12) 0.62844(7) 0.0304(5) Uani 1 1 d . . . . . 
C1 C 0.2937(4) 0.32642(18) 0.59633(10) 0.0280(6) Uani 1 1 d . . . . . 
C2 C 0.3482(4) 0.3788(2) 0.55234(11) 0.0347(7) Uani 1 1 d . . . . . 
H2 H 0.3081 0.4391 0.5486 0.042 Uiso 1 1 calc R U . . . 
C3 C 0.4580(4) 0.3453(2) 0.51462(12) 0.0405(8) Uani 1 1 d . . . . . 
H3 H 0.4920 0.3811 0.4846 0.049 Uiso 1 1 calc R U . . . 
C4 C 0.5179(5) 0.2580(2) 0.52142(12) 0.0475(9) Uani 1 1 d . . . . . 
H4 H 0.5971 0.2348 0.4964 0.057 Uiso 1 1 calc R U . . . 
C5 C 0.4657(4) 0.2039(2) 0.56352(12) 0.0412(8) Uani 1 1 d . . . . . 
H5 H 0.5071 0.1437 0.5664 0.049 Uiso 1 1 calc R U . . . 
C6 C 0.3520(4) 0.23606(18) 0.60236(10) 0.0284(6) Uani 1 1 d . . . . . 
C7 C 0.2867(4) 0.18358(18) 0.64899(10) 0.0268(6) Uani 1 1 d . . . . . 
C8 C 0.1714(4) 0.22274(18) 0.68436(10) 0.0286(6) Uani 1 1 d . . . . . 
C9 C 0.1048(4) 0.1774(2) 0.72835(11) 0.0338(7) Uani 1 1 d . . . . . 
H9 H 0.0255 0.2069 0.7509 0.041 Uiso 1 1 calc R U . . . 
C10 C 0.1527(4) 0.0902(2) 0.73953(10) 0.0314(6) Uani 1 1 d . . . . . 
H10 H 0.1069 0.0598 0.7700 0.038 Uiso 1 1 calc R U . . . 
C11 C 0.2687(3) 0.04554(18) 0.70649(10) 0.0267(6) Uani 1 1 d . . . . . 
C12 C 0.3322(3) 0.09322(18) 0.66214(10) 0.0258(6) Uani 1 1 d . . . . . 
C13 C 0.3242(3) -0.04819(18) 0.71755(10) 0.0274(6) Uani 1 1 d . . . . . 
C14 C 0.2602(4) -0.0990(2) 0.76081(11) 0.0367(7) Uani 1 1 d . . . . . 
H14 H 0.1730 -0.0747 0.7825 0.044 Uiso 1 1 calc R U . . . 
C15 C 0.3232(4) -0.1839(2) 0.77202(12) 0.0405(7) Uani 1 1 d . . . . . 
H15 H 0.2804 -0.2169 0.8020 0.049 Uiso 1 1 calc R U . . . 
C16 C 0.4476(4) -0.2222(2) 0.74045(12) 0.0392(7) Uani 1 1 d . . . . . 
H16 H 0.4917 -0.2802 0.7490 0.047 Uiso 1 1 calc R U . . . 
C17 C 0.5064(4) -0.17423(19) 0.69637(12) 0.0354(7) Uani 1 1 d . . . . . 
H17 H 0.5895 -0.2008 0.6740 0.042 Uiso 1 1 calc R U . . . 
C18 C 0.4466(4) -0.08714(19) 0.68372(10) 0.0293(6) Uani 1 1 d . . . . . 
C19 C 0.1089(4) 0.4673(2) 0.63755(10) 0.0292(6) Uani 1 1 d . . . . . 
C20 C -0.0428(4) 0.4917(2) 0.61352(10) 0.0334(7) Uani 1 1 d . . . . . 
C21 C -0.0893(4) 0.5830(2) 0.61222(11) 0.0381(7) Uani 1 1 d . . . . . 
H21 H -0.1935 0.5990 0.5966 0.046 Uiso 1 1 calc R U . . . 
C22 C 0.0110(4) 0.6502(2) 0.63285(11) 0.0358(7) Uani 1 1 d . . . . . 
C23 C 0.1605(4) 0.62604(19) 0.65623(11) 0.0332(7) Uani 1 1 d . . . . . 
H23 H 0.2312 0.6719 0.6705 0.040 Uiso 1 1 calc R U . . . 
C24 C 0.2105(4) 0.5355(2) 0.65944(10) 0.0313(6) Uani 1 1 d . . . . . 
C25 C 0.3745(4) 0.5122(2) 0.68558(15) 0.0493(9) Uani 1 1 d . . . . . 
H25A H 0.3555 0.4696 0.7154 0.074 Uiso 1 1 calc R U . . . 
H25B H 0.4266 0.5675 0.6996 0.074 Uiso 1 1 calc R U . . . 
H25C H 0.4483 0.4842 0.6587 0.074 Uiso 1 1 calc R U . . . 
C26 C -0.1540(4) 0.4206(3) 0.58823(14) 0.0528(9) Uani 1 1 d . . . . . 
H26A H -0.1229 0.4123 0.5502 0.079 Uiso 1 1 calc R U . . . 
H26B H -0.2705 0.4404 0.5904 0.079 Uiso 1 1 calc R U . . . 
H26C H -0.1407 0.3632 0.6077 0.079 Uiso 1 1 calc R U . . . 
C27 C -0.0380(5) 0.7491(2) 0.62896(14) 0.0544(10) Uani 1 1 d . . . . . 
H27A H -0.0929 0.7678 0.6626 0.082 Uiso 1 1 calc R U . . . 
H27B H -0.1149 0.7575 0.5985 0.082 Uiso 1 1 calc R U . . . 
H27C H 0.0620 0.7861 0.6232 0.082 Uiso 1 1 calc R U . . . 
C28 C 0.6382(3) -0.06170(17) 0.59089(11) 0.0274(6) Uani 1 1 d . . . . . 
C29 C 0.8063(4) -0.0370(2) 0.59505(11) 0.0332(6) Uani 1 1 d . . . . . 
C30 C 0.9158(4) -0.0588(2) 0.55362(12) 0.0352(7) Uani 1 1 d . . . . . 
H30 H 1.0298 -0.0421 0.5570 0.042 Uiso 1 1 calc R U . . . 
C31 C 0.8644(4) -0.1040(2) 0.50755(11) 0.0340(7) Uani 1 1 d . . . . . 
C32 C 0.6985(4) -0.1283(2) 0.50384(11) 0.0369(7) Uani 1 1 d . . . . . 
H32 H 0.6611 -0.1599 0.4726 0.044 Uiso 1 1 calc R U . . . 
C33 C 0.5852(4) -0.1080(2) 0.54415(11) 0.0321(7) Uani 1 1 d . . . . . 
C34 C 0.4031(4) -0.1312(3) 0.53735(14) 0.0531(10) Uani 1 1 d . . . . . 
H34A H 0.3608 -0.1584 0.5708 0.080 Uiso 1 1 calc R U . . . 
H34B H 0.3902 -0.1743 0.5075 0.080 Uiso 1 1 calc R U . . . 
H34C H 0.3400 -0.0759 0.5293 0.080 Uiso 1 1 calc R U . . . 
C35 C 0.8677(5) 0.0128(3) 0.64428(16) 0.0656(11) Uani 1 1 d . . . . . 
H35A H 0.7909 0.0625 0.6528 0.098 Uiso 1 1 calc R U . . . 
H35B H 0.9791 0.0374 0.6371 0.098 Uiso 1 1 calc R U . . . 
H35C H 0.8730 -0.0291 0.6750 0.098 Uiso 1 1 calc R U . . . 
C36 C 0.9860(4) -0.1247(3) 0.46270(13) 0.0513(9) Uani 1 1 d . . . . . 
H36A H 1.0701 -0.1677 0.4758 0.077 Uiso 1 1 calc R U . . . 
H36B H 1.0409 -0.0686 0.4511 0.077 Uiso 1 1 calc R U . . . 
H36C H 0.9260 -0.1513 0.4320 0.077 Uiso 1 1 calc R U . . . 
B1 B 0.1722(4) 0.3660(2) 0.63779(12) 0.0292(7) Uani 1 1 d . . . . . 
B2 B 0.5088(4) -0.0327(2) 0.63539(12) 0.0277(7) 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 B1 1.367(4) . ? 
O1 C8 1.385(3) . ? 
O2 C12 1.364(3) . ? 
O2 B2 1.377(4) . ? 
C1 C2 1.403(4) . ? 
C1 C6 1.420(4) . ? 
C1 B1 1.529(4) . ? 
C2 C3 1.374(4) . ? 
C2 H2 0.9500 . ? 
C3 C4 1.384(4) . ? 
C3 H3 0.9500 . ? 
C4 C5 1.376(4) . ? 
C4 H4 0.9500 . ? 
C5 C6 1.405(4) . ? 
C5 H5 0.9500 . ? 
C6 C7 1.483(4) . ? 
C7 C8 1.397(4) . ? 
C7 C12 1.420(4) . ? 
C8 C9 1.383(4) . ? 
C9 C10 1.371(4) . ? 
C9 H9 0.9500 . ? 
C10 C11 1.402(4) . ? 
C10 H10 0.9500 . ? 
C11 C12 1.398(3) . ? 
C11 C13 1.478(4) . ? 
C13 C14 1.402(4) . ? 
C13 C18 1.411(4) . ? 
C14 C15 1.379(4) . ? 
C14 H14 0.9500 . ? 
C15 C16 1.386(5) . ? 
C15 H15 0.9500 . ? 
C16 C17 1.381(4) . ? 
C16 H16 0.9500 . ? 
C17 C18 1.406(4) . ? 
C17 H17 0.9500 . ? 
C18 B2 1.522(4) . ? 
C19 C20 1.400(4) . ? 
C19 C24 1.403(4) . ? 
C19 B1 1.578(4) . ? 
C20 C21 1.398(4) . ? 
C20 C26 1.511(4) . ? 
C21 C22 1.375(4) . ? 
C21 H21 0.9500 . ? 
C22 C23 1.378(4) . ? 
C22 C27 1.514(4) . ? 
C23 C24 1.396(4) . ? 
C23 H23 0.9500 . ? 
C24 C25 1.505(4) . ? 
C25 H25A 0.9800 . ? 
C25 H25B 0.9800 . ? 
C25 H25C 0.9800 . ? 
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 C29 1.399(4) . ? 
C28 C33 1.407(4) . ? 
C28 B2 1.570(4) . ? 
C29 C30 1.386(4) . ? 
C29 C35 1.503(4) . ? 
C30 C31 1.382(4) . ? 
C30 H30 0.9500 . ? 
C31 C32 1.380(4) . ? 
C31 C36 1.507(4) . ? 
C32 C33 1.380(4) . ? 
C32 H32 0.9500 . ? 
C33 C34 1.509(4) . ? 
C34 H34A 0.9800 . ? 
C34 H34B 0.9800 . ? 
C34 H34C 0.9800 . ? 
C35 H35A 0.9800 . ? 
C35 H35B 0.9800 . ? 
C35 H35C 0.9800 . ? 
C36 H36A 0.9800 . ? 
C36 H36B 0.9800 . ? 
C36 H36C 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 
B1 O1 C8 121.9(2) . . ? 
C12 O2 B2 124.7(2) . . ? 
C2 C1 C6 119.7(3) . . ? 
C2 C1 B1 120.4(3) . . ? 
C6 C1 B1 119.8(2) . . ? 
C3 C2 C1 121.7(3) . . ? 
C3 C2 H2 119.1 . . ? 
C1 C2 H2 119.1 . . ? 
C2 C3 C4 118.4(3) . . ? 
C2 C3 H3 120.8 . . ? 
C4 C3 H3 120.8 . . ? 
C5 C4 C3 121.7(3) . . ? 
C5 C4 H4 119.1 . . ? 
C3 C4 H4 119.1 . . ? 
C4 C5 C6 121.1(3) . . ? 
C4 C5 H5 119.4 . . ? 
C6 C5 H5 119.4 . . ? 
C5 C6 C1 117.3(2) . . ? 
C5 C6 C7 125.6(2) . . ? 
C1 C6 C7 117.1(2) . . ? 
C8 C7 C12 114.5(2) . . ? 
C8 C7 C6 120.2(2) . . ? 
C12 C7 C6 125.3(2) . . ? 
C9 C8 O1 114.4(2) . . ? 
C9 C8 C7 123.2(2) . . ? 
O1 C8 C7 122.4(2) . . ? 
C10 C9 C8 120.2(3) . . ? 
C10 C9 H9 119.9 . . ? 
C8 C9 H9 119.9 . . ? 
C9 C10 C11 120.7(3) . . ? 
C9 C10 H10 119.7 . . ? 
C11 C10 H10 119.7 . . ? 
C12 C11 C10 117.5(2) . . ? 
C12 C11 C13 120.4(2) . . ? 
C10 C11 C13 122.1(2) . . ? 
O2 C12 C11 120.1(2) . . ? 
O2 C12 C7 116.0(2) . . ? 
C11 C12 C7 123.9(2) . . ? 
C14 C13 C18 119.2(3) . . ? 
C14 C13 C11 122.0(3) . . ? 
C18 C13 C11 118.7(2) . . ? 
C15 C14 C13 120.3(3) . . ? 
C15 C14 H14 119.9 . . ? 
C13 C14 H14 119.9 . . ? 
C14 C15 C16 121.3(3) . . ? 
C14 C15 H15 119.3 . . ? 
C16 C15 H15 119.3 . . ? 
C17 C16 C15 118.7(3) . . ? 
C17 C16 H16 120.6 . . ? 
C15 C16 H16 120.6 . . ? 
C16 C17 C18 121.8(3) . . ? 
C16 C17 H17 119.1 . . ? 
C18 C17 H17 119.1 . . ? 
C17 C18 C13 118.5(3) . . ? 
C17 C18 B2 123.0(3) . . ? 
C13 C18 B2 118.5(2) . . ? 
C20 C19 C24 118.9(3) . . ? 
C20 C19 B1 121.6(3) . . ? 
C24 C19 B1 119.5(2) . . ? 
C21 C20 C19 119.3(3) . . ? 
C21 C20 C26 120.1(3) . . ? 
C19 C20 C26 120.6(3) . . ? 
C22 C21 C20 122.1(3) . . ? 
C22 C21 H21 119.0 . . ? 
C20 C21 H21 119.0 . . ? 
C21 C22 C23 118.5(3) . . ? 
C21 C22 C27 121.3(3) . . ? 
C23 C22 C27 120.1(3) . . ? 
C22 C23 C24 121.4(3) . . ? 
C22 C23 H23 119.3 . . ? 
C24 C23 H23 119.3 . . ? 
C23 C24 C19 119.9(3) . . ? 
C23 C24 C25 119.6(3) . . ? 
C19 C24 C25 120.5(3) . . ? 
C24 C25 H25A 109.5 . . ? 
C24 C25 H25B 109.5 . . ? 
H25A C25 H25B 109.5 . . ? 
C24 C25 H25C 109.5 . . ? 
H25A C25 H25C 109.5 . . ? 
H25B C25 H25C 109.5 . . ? 
C20 C26 H26A 109.5 . . ? 
C20 C26 H26B 109.5 . . ? 
H26A C26 H26B 109.5 . . ? 
C20 C26 H26C 109.5 . . ? 
H26A C26 H26C 109.5 . . ? 
H26B C26 H26C 109.5 . . ? 
C22 C27 H27A 109.5 . . ? 
C22 C27 H27B 109.5 . . ? 
H27A C27 H27B 109.5 . . ? 
C22 C27 H27C 109.5 . . ? 
H27A C27 H27C 109.5 . . ? 
H27B C27 H27C 109.5 . . ? 
C29 C28 C33 118.5(3) . . ? 
C29 C28 B2 120.9(2) . . ? 
C33 C28 B2 120.4(2) . . ? 
C30 C29 C28 119.7(3) . . ? 
C30 C29 C35 120.2(3) . . ? 
C28 C29 C35 120.1(3) . . ? 
C31 C30 C29 122.1(3) . . ? 
C31 C30 H30 119.0 . . ? 
C29 C30 H30 119.0 . . ? 
C32 C31 C30 117.9(3) . . ? 
C32 C31 C36 121.5(3) . . ? 
C30 C31 C36 120.7(3) . . ? 
C33 C32 C31 122.0(3) . . ? 
C33 C32 H32 119.0 . . ? 
C31 C32 H32 119.0 . . ? 
C32 C33 C28 119.9(3) . . ? 
C32 C33 C34 120.5(3) . . ? 
C28 C33 C34 119.6(3) . . ? 
C33 C34 H34A 109.5 . . ? 
C33 C34 H34B 109.5 . . ? 
H34A C34 H34B 109.5 . . ? 
C33 C34 H34C 109.5 . . ? 
H34A C34 H34C 109.5 . . ? 
H34B C34 H34C 109.5 . . ? 
C29 C35 H35A 109.5 . . ? 
C29 C35 H35B 109.5 . . ? 
H35A C35 H35B 109.5 . . ? 
C29 C35 H35C 109.5 . . ? 
H35A C35 H35C 109.5 . . ? 
H35B C35 H35C 109.5 . . ? 
C31 C36 H36A 109.5 . . ? 
C31 C36 H36B 109.5 . . ? 
H36A C36 H36B 109.5 . . ? 
C31 C36 H36C 109.5 . . ? 
H36A C36 H36C 109.5 . . ? 
H36B C36 H36C 109.5 . . ? 
O1 B1 C1 118.5(3) . . ? 
O1 B1 C19 117.2(2) . . ? 
C1 B1 C19 124.3(2) . . ? 
O2 B2 C18 117.5(3) . . ? 
O2 B2 C28 114.1(2) . . ? 
C18 B2 C28 128.4(3) . . ? 
  
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 
C6 C1 C2 C3 -0.3(4) . . . . ? 
B1 C1 C2 C3 179.7(3) . . . . ? 
C1 C2 C3 C4 -1.4(5) . . . . ? 
C2 C3 C4 C5 2.4(5) . . . . ? 
C3 C4 C5 C6 -1.7(6) . . . . ? 
C4 C5 C6 C1 0.0(5) . . . . ? 
C4 C5 C6 C7 179.6(3) . . . . ? 
C2 C1 C6 C5 1.0(4) . . . . ? 
B1 C1 C6 C5 -179.0(3) . . . . ? 
C2 C1 C6 C7 -178.6(2) . . . . ? 
B1 C1 C6 C7 1.4(4) . . . . ? 
C5 C6 C7 C8 -178.8(3) . . . . ? 
C1 C6 C7 C8 0.8(4) . . . . ? 
C5 C6 C7 C12 1.5(4) . . . . ? 
C1 C6 C7 C12 -178.9(3) . . . . ? 
B1 O1 C8 C9 178.5(3) . . . . ? 
B1 O1 C8 C7 -0.7(4) . . . . ? 
C12 C7 C8 C9 -0.7(4) . . . . ? 
C6 C7 C8 C9 179.5(3) . . . . ? 
C12 C7 C8 O1 178.4(2) . . . . ? 
C6 C7 C8 O1 -1.3(4) . . . . ? 
O1 C8 C9 C10 -178.3(3) . . . . ? 
C7 C8 C9 C10 0.9(4) . . . . ? 
C8 C9 C10 C11 -0.4(4) . . . . ? 
C9 C10 C11 C12 -0.1(4) . . . . ? 
C9 C10 C11 C13 179.5(3) . . . . ? 
B2 O2 C12 C11 -2.3(4) . . . . ? 
B2 O2 C12 C7 177.7(2) . . . . ? 
C10 C11 C12 O2 -179.8(2) . . . . ? 
C13 C11 C12 O2 0.6(4) . . . . ? 
C10 C11 C12 C7 0.3(4) . . . . ? 
C13 C11 C12 C7 -179.4(2) . . . . ? 
C8 C7 C12 O2 -179.9(2) . . . . ? 
C6 C7 C12 O2 -0.1(4) . . . . ? 
C8 C7 C12 C11 0.1(4) . . . . ? 
C6 C7 C12 C11 179.9(2) . . . . ? 
C12 C11 C13 C14 -178.4(3) . . . . ? 
C10 C11 C13 C14 2.0(4) . . . . ? 
C12 C11 C13 C18 2.3(4) . . . . ? 
C10 C11 C13 C18 -177.3(2) . . . . ? 
C18 C13 C14 C15 3.7(4) . . . . ? 
C11 C13 C14 C15 -175.6(3) . . . . ? 
C13 C14 C15 C16 -1.5(5) . . . . ? 
C14 C15 C16 C17 -1.3(5) . . . . ? 
C15 C16 C17 C18 1.8(4) . . . . ? 
C16 C17 C18 C13 0.5(4) . . . . ? 
C16 C17 C18 B2 -179.9(3) . . . . ? 
C14 C13 C18 C17 -3.2(4) . . . . ? 
C11 C13 C18 C17 176.2(2) . . . . ? 
C14 C13 C18 B2 177.2(2) . . . . ? 
C11 C13 C18 B2 -3.4(4) . . . . ? 
C24 C19 C20 C21 -0.3(4) . . . . ? 
B1 C19 C20 C21 -177.1(3) . . . . ? 
C24 C19 C20 C26 178.5(3) . . . . ? 
B1 C19 C20 C26 1.8(4) . . . . ? 
C19 C20 C21 C22 1.4(4) . . . . ? 
C26 C20 C21 C22 -177.4(3) . . . . ? 
C20 C21 C22 C23 -1.1(4) . . . . ? 
C20 C21 C22 C27 177.4(3) . . . . ? 
C21 C22 C23 C24 -0.3(4) . . . . ? 
C27 C22 C23 C24 -178.7(3) . . . . ? 
C22 C23 C24 C19 1.3(4) . . . . ? 
C22 C23 C24 C25 -179.7(3) . . . . ? 
C20 C19 C24 C23 -1.0(4) . . . . ? 
B1 C19 C24 C23 175.8(3) . . . . ? 
C20 C19 C24 C25 -180.0(3) . . . . ? 
B1 C19 C24 C25 -3.1(4) . . . . ? 
C33 C28 C29 C30 -0.3(4) . . . . ? 
B2 C28 C29 C30 -176.1(2) . . . . ? 
C33 C28 C29 C35 179.8(3) . . . . ? 
B2 C28 C29 C35 3.9(4) . . . . ? 
C28 C29 C30 C31 0.5(4) . . . . ? 
C35 C29 C30 C31 -179.6(3) . . . . ? 
C29 C30 C31 C32 -0.6(4) . . . . ? 
C29 C30 C31 C36 178.6(3) . . . . ? 
C30 C31 C32 C33 0.5(4) . . . . ? 
C36 C31 C32 C33 -178.6(3) . . . . ? 
C31 C32 C33 C28 -0.4(5) . . . . ? 
C31 C32 C33 C34 176.7(3) . . . . ? 
C29 C28 C33 C32 0.2(4) . . . . ? 
B2 C28 C33 C32 176.1(3) . . . . ? 
C29 C28 C33 C34 -176.9(3) . . . . ? 
B2 C28 C33 C34 -1.0(4) . . . . ? 
C8 O1 B1 C1 2.9(4) . . . . ? 
C8 O1 B1 C19 -176.0(2) . . . . ? 
C2 C1 B1 O1 176.8(3) . . . . ? 
C6 C1 B1 O1 -3.3(4) . . . . ? 
C2 C1 B1 C19 -4.4(4) . . . . ? 
C6 C1 B1 C19 175.6(3) . . . . ? 
C20 C19 B1 O1 -85.3(3) . . . . ? 
C24 C19 B1 O1 98.0(3) . . . . ? 
C20 C19 B1 C1 95.9(3) . . . . ? 
C24 C19 B1 C1 -80.8(3) . . . . ? 
C12 O2 B2 C18 1.0(4) . . . . ? 
C12 O2 B2 C28 -179.4(2) . . . . ? 
C17 C18 B2 O2 -177.6(2) . . . . ? 
C13 C18 B2 O2 1.9(4) . . . . ? 
C17 C18 B2 C28 2.8(4) . . . . ? 
C13 C18 B2 C28 -177.6(3) . . . . ? 
C29 C28 B2 O2 83.9(3) . . . . ? 
C33 C28 B2 O2 -91.8(3) . . . . ? 
C29 C28 B2 C18 -96.5(4) . . . . ? 
C33 C28 B2 C18 87.7(4) . . . . ? 
  
_refine_diff_density_max    0.201 
_refine_diff_density_min   -0.178 
_refine_diff_density_rms    0.039 
  
_shelxl_version_number 2013-4 
  
  
  
