 
data_mo_d8v19628_0m 
  
_audit_creation_method            SHELXL-2013 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C44 H36 B2 O2' 
_chemical_formula_weight          618.35 
  
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            5 
_space_group_name_H-M_alt         'C 2' 
_space_group_name_Hall            'C 2y' 
  
_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' 
 'x+1/2, y+1/2, z' 
 '-x+1/2, y+1/2, -z' 
  
_cell_length_a                    30.8251(8) 
_cell_length_b                    7.5638(2) 
_cell_length_c                    17.0835(4) 
_cell_angle_alpha                 90 
_cell_angle_beta                  92.9740(10) 
_cell_angle_gamma                 90 
_cell_volume                      3977.74(17) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     7244 
_cell_measurement_theta_min       5.546 
_cell_measurement_theta_max       54.801 
  
_exptl_crystal_description        prismatic 
_exptl_crystal_colour             colorless 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     ? 
_exptl_crystal_density_diffrn     1.033 
_exptl_crystal_F_000              1304 
_exptl_transmission_factor_min    ? 
_exptl_transmission_factor_max    ? 
_exptl_crystal_size_max           0.200 
_exptl_crystal_size_mid           0.120 
_exptl_crystal_size_min           0.100 
_exptl_absorpt_coefficient_mu     0.061 
_shelx_estimated_absorpt_T_min    0.988 
_shelx_estimated_absorpt_T_max    0.994 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.6431 
_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             19699 
_diffrn_reflns_av_unetI/netI      0.0431 
_diffrn_reflns_av_R_equivalents   0.0322 
_diffrn_reflns_limit_h_min        -36 
_diffrn_reflns_limit_h_max        37 
_diffrn_reflns_limit_k_min        -9 
_diffrn_reflns_limit_k_max        9 
_diffrn_reflns_limit_l_min        -19 
_diffrn_reflns_limit_l_max        20 
_diffrn_reflns_theta_min          2.388 
_diffrn_reflns_theta_max          25.499 
_diffrn_reflns_theta_full         25.242 
_diffrn_measured_fraction_theta_max   0.993 
_diffrn_measured_fraction_theta_full  0.993 
_diffrn_reflns_Laue_measured_fraction_max    0.993 
_diffrn_reflns_Laue_measured_fraction_full   0.993 
_diffrn_reflns_point_group_measured_fraction_max   0.992 
_diffrn_reflns_point_group_measured_fraction_full  0.992 
_reflns_number_total              7366 
_reflns_number_gt                 5466 
_reflns_threshold_expression      'I > 2σ(I)' 
_reflns_Friedel_coverage          0.848 
_reflns_Friedel_fraction_max      0.991 
_reflns_Friedel_fraction_full     0.991 
  
_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)+(0.1042P)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      SHELXL 
_refine_ls_extinction_coef        0.0133(18) 
_refine_ls_extinction_expression 
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^' 
_refine_ls_abs_structure_details 
; 
 Flack x determined using 1998 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
; 
_refine_ls_abs_structure_Flack    -0.1(6) 
_chemical_absolute_configuration  unk 
_refine_ls_number_reflns          7366 
_refine_ls_number_parameters      440 
_refine_ls_number_restraints      1 
_refine_ls_R_factor_all           0.0726 
_refine_ls_R_factor_gt            0.0566 
_refine_ls_wR_factor_ref          0.1641 
_refine_ls_wR_factor_gt           0.1508 
_refine_ls_goodness_of_fit_ref    1.012 
_refine_ls_restrained_S_all       1.012 
_refine_ls_shift/su_max           0.013 
_refine_ls_shift/su_mean          0.000 
  
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
  _platon_squeeze_void_nr
  _platon_squeeze_void_average_x
  _platon_squeeze_void_average_y
  _platon_squeeze_void_average_z
  _platon_squeeze_void_volume
  _platon_squeeze_void_count_electrons
  _platon_squeeze_void_content
   1  0.500 -0.143  0.500       338        66 ' '
   2  0.000  0.357  0.500       338        66 ' '
   3  0.500  0.242  0.000        63         7 ' '
   4  0.000  0.742  0.000        63         7 ' '
_platon_squeeze_details
;
;


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 0.41294(7) 0.5516(3) 0.45387(11) 0.0513(6) Uani 1 1 d . . . . . 
O2 O 0.37427(7) 0.5610(3) 0.71421(11) 0.0524(6) Uani 1 1 d . . . . . 
C1 C 0.36832(10) 0.6957(4) 0.34394(16) 0.0429(7) Uani 1 1 d . . . . . 
C2 C 0.36072(10) 0.7476(4) 0.26275(17) 0.0414(7) Uani 1 1 d . . . . . 
C3 C 0.38907(11) 0.7065(5) 0.20300(18) 0.0552(9) Uani 1 1 d . . . . . 
H3 H 0.4141 0.6416 0.2156 0.066 Uiso 1 1 calc R U . . . 
C4 C 0.38092(13) 0.7590(6) 0.1280(2) 0.0662(10) Uani 1 1 d . . . . . 
H4 H 0.4002 0.7291 0.0900 0.079 Uiso 1 1 calc R U . . . 
C5 C 0.34360(13) 0.8581(6) 0.1068(2) 0.0664(11) Uani 1 1 d . . . . . 
H5 H 0.3382 0.8937 0.0551 0.080 Uiso 1 1 calc R U . . . 
C6 C 0.31562(11) 0.9015(5) 0.16171(19) 0.0560(9) Uani 1 1 d . . . . . 
H6 H 0.2910 0.9672 0.1476 0.067 Uiso 1 1 calc R U . . . 
C7 C 0.32335(10) 0.8481(4) 0.24043(17) 0.0460(7) Uani 1 1 d . . . . . 
C8 C 0.29455(11) 0.8960(5) 0.29818(19) 0.0556(9) Uani 1 1 d . . . . . 
H8 H 0.2696 0.9596 0.2836 0.067 Uiso 1 1 calc R U . . . 
C9 C 0.30225(11) 0.8518(5) 0.37412(18) 0.0530(8) Uani 1 1 d . . . . . 
H9 H 0.2832 0.8898 0.4111 0.064 Uiso 1 1 calc R U . . . 
C10 C 0.33897(10) 0.7483(4) 0.39876(17) 0.0408(7) Uani 1 1 d . . . . . 
C11 C 0.34666(10) 0.7032(4) 0.48199(17) 0.0444(7) Uani 1 1 d . . . . . 
C12 C 0.31857(10) 0.7467(5) 0.54031(17) 0.0453(7) Uani 1 1 d . . . . . 
H12 H 0.2932 0.8073 0.5256 0.054 Uiso 1 1 calc R U . . . 
C13 C 0.32605(10) 0.7056(5) 0.61877(17) 0.0450(8) Uani 1 1 d . . . . . 
C14 C 0.36448(10) 0.6115(5) 0.63917(17) 0.0466(8) Uani 1 1 d . . . . . 
C15 C 0.39355(10) 0.5663(5) 0.58357(17) 0.0493(8) Uani 1 1 d . . . . . 
H15 H 0.4193 0.5085 0.5983 0.059 Uiso 1 1 calc R U . . . 
C16 C 0.38396(10) 0.6079(4) 0.50625(17) 0.0460(8) Uani 1 1 d . . . . . 
C17 C 0.29687(10) 0.7524(4) 0.68133(17) 0.0435(7) Uani 1 1 d . . . . . 
C18 C 0.25870(11) 0.8539(5) 0.66247(19) 0.0573(9) Uani 1 1 d . . . . . 
H18 H 0.2527 0.8883 0.6108 0.069 Uiso 1 1 calc R U . . . 
C19 C 0.23130(11) 0.9009(5) 0.71729(19) 0.0553(9) Uani 1 1 d . . . . . 
H19 H 0.2065 0.9653 0.7027 0.066 Uiso 1 1 calc R U . . . 
C20 C 0.23953(10) 0.8542(4) 0.79707(18) 0.0476(8) Uani 1 1 d . . . . . 
C21 C 0.20998(12) 0.9033(5) 0.8538(2) 0.0570(9) Uani 1 1 d . . . . . 
H21 H 0.1851 0.9671 0.8388 0.068 Uiso 1 1 calc R U . . . 
C22 C 0.21768(12) 0.8579(6) 0.9301(2) 0.0648(10) Uani 1 1 d . . . . . 
H22 H 0.1983 0.8912 0.9674 0.078 Uiso 1 1 calc R U . . . 
C23 C 0.25520(12) 0.7600(6) 0.9527(2) 0.0629(10) Uani 1 1 d . . . . . 
H23 H 0.2604 0.7280 1.0049 0.076 Uiso 1 1 calc R U . . . 
C24 C 0.28384(11) 0.7120(5) 0.89869(18) 0.0540(9) Uani 1 1 d . . . . . 
H24 H 0.3087 0.6496 0.9152 0.065 Uiso 1 1 calc R U . . . 
C25 C 0.27727(10) 0.7534(4) 0.81849(17) 0.0434(7) Uani 1 1 d . . . . . 
C26 C 0.30645(10) 0.7020(4) 0.75884(17) 0.0431(7) Uani 1 1 d . . . . . 
C27 C 0.44150(10) 0.4730(5) 0.32717(17) 0.0444(7) Uani 1 1 d . . . . . 
C28 C 0.43126(11) 0.3031(5) 0.29858(18) 0.0510(8) Uani 1 1 d . . . . . 
C29 C 0.46209(12) 0.2106(5) 0.25852(19) 0.0605(9) Uani 1 1 d . . . . . 
H29 H 0.4551 0.0983 0.2397 0.073 Uiso 1 1 calc R U . . . 
C30 C 0.50195(12) 0.2766(6) 0.2456(2) 0.0614(10) Uani 1 1 d . . . . . 
C31 C 0.51204(11) 0.4447(6) 0.2733(2) 0.0626(10) Uani 1 1 d . . . . . 
H31 H 0.5390 0.4932 0.2639 0.075 Uiso 1 1 calc R U . . . 
C32 C 0.48268(10) 0.5425(5) 0.31499(19) 0.0526(8) Uani 1 1 d . . . . . 
C33 C 0.49452(13) 0.7234(6) 0.3446(3) 0.0815(13) Uani 1 1 d . . . . . 
H33A H 0.4995 0.7197 0.4005 0.122 Uiso 1 1 calc R U . . . 
H33B H 0.4712 0.8039 0.3312 0.122 Uiso 1 1 calc R U . . . 
H33C H 0.5205 0.7624 0.3211 0.122 Uiso 1 1 calc R U . . . 
C34 C 0.38705(13) 0.2267(6) 0.3097(3) 0.0833(13) Uani 1 1 d . . . . . 
H34A H 0.3669 0.2708 0.2696 0.125 Uiso 1 1 calc R U . . . 
H34B H 0.3776 0.2603 0.3603 0.125 Uiso 1 1 calc R U . . . 
H34C H 0.3884 0.1001 0.3064 0.125 Uiso 1 1 calc R U . . . 
C35 C 0.53477(16) 0.1722(8) 0.2009(3) 0.1014(17) Uani 1 1 d . . . . . 
H35A H 0.5199 0.0849 0.1688 0.152 Uiso 1 1 calc R U . . . 
H35B H 0.5549 0.1147 0.2374 0.152 Uiso 1 1 calc R U . . . 
H35C H 0.5503 0.2509 0.1683 0.152 Uiso 1 1 calc R U . . . 
C36 C 0.36815(10) 0.5046(5) 0.85324(18) 0.0504(8) Uani 1 1 d . . . . . 
C37 C 0.40292(12) 0.5856(6) 0.8947(2) 0.0604(9) Uani 1 1 d . . . . . 
C38 C 0.42240(14) 0.4986(7) 0.9599(2) 0.0769(13) Uani 1 1 d . . . . . 
H38 H 0.4457 0.5520 0.9873 0.092 Uiso 1 1 calc R U . . . 
C39 C 0.40809(17) 0.3369(8) 0.9845(2) 0.0876(15) Uani 1 1 d . . . . . 
C40 C 0.37446(14) 0.2590(7) 0.9427(2) 0.0729(12) Uani 1 1 d . . . . . 
H40 H 0.3647 0.1490 0.9586 0.087 Uiso 1 1 calc R U . . . 
C41 C 0.35420(11) 0.3381(5) 0.8771(2) 0.0615(10) Uani 1 1 d . . . . . 
C42 C 0.31677(16) 0.2477(7) 0.8347(3) 0.0887(14) Uani 1 1 d . . . . . 
H42A H 0.3219 0.2417 0.7798 0.133 Uiso 1 1 calc R U . . . 
H42B H 0.2906 0.3131 0.8421 0.133 Uiso 1 1 calc R U . . . 
H42C H 0.3138 0.1302 0.8550 0.133 Uiso 1 1 calc R U . . . 
C43 C 0.41901(17) 0.7631(7) 0.8717(3) 0.0916(14) Uani 1 1 d . . . . . 
H43A H 0.3967 0.8496 0.8781 0.137 Uiso 1 1 calc R U . . . 
H43B H 0.4265 0.7604 0.8179 0.137 Uiso 1 1 calc R U . . . 
H43C H 0.4442 0.7936 0.9044 0.137 Uiso 1 1 calc R U . . . 
C44 C 0.4299(2) 0.2441(12) 1.0559(3) 0.147(3) Uani 1 1 d . . . . . 
H44A H 0.4383 0.3305 1.0950 0.220 Uiso 1 1 calc R U . . . 
H44B H 0.4552 0.1819 1.0403 0.220 Uiso 1 1 calc R U . . . 
H44C H 0.4099 0.1619 1.0771 0.220 Uiso 1 1 calc R U . . . 
B1 B 0.40712(11) 0.5775(5) 0.3739(2) 0.0441(8) Uani 1 1 d . . . . . 
B2 B 0.34845(12) 0.5920(5) 0.7761(2) 0.0475(9) 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 C16 1.365(3) . ? 
O1 B1 1.383(4) . ? 
O2 C14 1.357(4) . ? 
O2 B2 1.376(4) . ? 
C1 C10 1.394(4) . ? 
C1 C2 1.449(4) . ? 
C1 B1 1.558(5) . ? 
C2 C3 1.412(4) . ? 
C2 C7 1.416(4) . ? 
C3 C4 1.353(5) . ? 
C3 H3 0.9300 . ? 
C4 C5 1.404(5) . ? 
C4 H4 0.9300 . ? 
C5 C6 1.347(5) . ? 
C5 H5 0.9300 . ? 
C6 C7 1.412(4) . ? 
C6 H6 0.9300 . ? 
C7 C8 1.408(4) . ? 
C8 C9 1.349(4) . ? 
C8 H8 0.9300 . ? 
C9 C10 1.422(4) . ? 
C9 H9 0.9300 . ? 
C10 C11 1.470(4) . ? 
C11 C12 1.393(4) . ? 
C11 C16 1.401(4) . ? 
C12 C13 1.384(4) . ? 
C12 H12 0.9300 . ? 
C13 C14 1.410(4) . ? 
C13 C17 1.475(4) . ? 
C14 C15 1.382(4) . ? 
C15 C16 1.375(4) . ? 
C15 H15 0.9300 . ? 
C17 C26 1.395(4) . ? 
C17 C18 1.428(5) . ? 
C18 C19 1.341(4) . ? 
C18 H18 0.9300 . ? 
C19 C20 1.418(4) . ? 
C19 H19 0.9300 . ? 
C20 C21 1.414(4) . ? 
C20 C25 1.423(4) . ? 
C21 C22 1.357(5) . ? 
C21 H21 0.9300 . ? 
C22 C23 1.410(5) . ? 
C22 H22 0.9300 . ? 
C23 C24 1.359(4) . ? 
C23 H23 0.9300 . ? 
C24 C25 1.410(4) . ? 
C24 H24 0.9300 . ? 
C25 C26 1.447(4) . ? 
C26 B2 1.555(5) . ? 
C27 C32 1.400(4) . ? 
C27 C28 1.405(5) . ? 
C27 B1 1.573(4) . ? 
C28 C29 1.388(5) . ? 
C28 C34 1.501(5) . ? 
C29 C30 1.355(5) . ? 
C29 H29 0.9300 . ? 
C30 C31 1.387(6) . ? 
C30 C35 1.520(5) . ? 
C31 C32 1.393(5) . ? 
C31 H31 0.9300 . ? 
C32 C33 1.497(5) . ? 
C33 H33A 0.9600 . ? 
C33 H33B 0.9600 . ? 
C33 H33C 0.9600 . ? 
C34 H34A 0.9600 . ? 
C34 H34B 0.9600 . ? 
C34 H34C 0.9600 . ? 
C35 H35A 0.9600 . ? 
C35 H35B 0.9600 . ? 
C35 H35C 0.9600 . ? 
C36 C37 1.395(5) . ? 
C36 C41 1.398(5) . ? 
C36 B2 1.568(5) . ? 
C37 C38 1.402(6) . ? 
C37 C43 1.491(7) . ? 
C38 C39 1.373(7) . ? 
C38 H38 0.9300 . ? 
C39 C40 1.362(7) . ? 
C39 C44 1.532(7) . ? 
C40 C41 1.390(5) . ? 
C40 H40 0.9300 . ? 
C41 C42 1.495(6) . ? 
C42 H42A 0.9600 . ? 
C42 H42B 0.9600 . ? 
C42 H42C 0.9600 . ? 
C43 H43A 0.9600 . ? 
C43 H43B 0.9600 . ? 
C43 H43C 0.9600 . ? 
C44 H44A 0.9600 . ? 
C44 H44B 0.9600 . ? 
C44 H44C 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 
C16 O1 B1 123.2(2) . . ? 
C14 O2 B2 124.7(3) . . ? 
C10 C1 C2 119.2(3) . . ? 
C10 C1 B1 117.2(2) . . ? 
C2 C1 B1 123.6(3) . . ? 
C3 C2 C7 116.7(3) . . ? 
C3 C2 C1 123.8(3) . . ? 
C7 C2 C1 119.5(3) . . ? 
C4 C3 C2 121.9(3) . . ? 
C4 C3 H3 119.0 . . ? 
C2 C3 H3 119.0 . . ? 
C3 C4 C5 120.6(3) . . ? 
C3 C4 H4 119.7 . . ? 
C5 C4 H4 119.7 . . ? 
C6 C5 C4 119.8(3) . . ? 
C6 C5 H5 120.1 . . ? 
C4 C5 H5 120.1 . . ? 
C5 C6 C7 120.7(3) . . ? 
C5 C6 H6 119.6 . . ? 
C7 C6 H6 119.6 . . ? 
C8 C7 C6 120.8(3) . . ? 
C8 C7 C2 118.9(3) . . ? 
C6 C7 C2 120.3(3) . . ? 
C9 C8 C7 121.6(3) . . ? 
C9 C8 H8 119.2 . . ? 
C7 C8 H8 119.2 . . ? 
C8 C9 C10 121.2(3) . . ? 
C8 C9 H9 119.4 . . ? 
C10 C9 H9 119.4 . . ? 
C1 C10 C9 119.5(3) . . ? 
C1 C10 C11 120.4(3) . . ? 
C9 C10 C11 120.0(3) . . ? 
C12 C11 C16 116.2(3) . . ? 
C12 C11 C10 124.2(3) . . ? 
C16 C11 C10 119.6(3) . . ? 
C13 C12 C11 124.1(3) . . ? 
C13 C12 H12 117.9 . . ? 
C11 C12 H12 117.9 . . ? 
C12 C13 C14 116.7(3) . . ? 
C12 C13 C17 124.8(3) . . ? 
C14 C13 C17 118.6(3) . . ? 
O2 C14 C15 117.3(3) . . ? 
O2 C14 C13 121.2(3) . . ? 
C15 C14 C13 121.4(3) . . ? 
C16 C15 C14 119.3(3) . . ? 
C16 C15 H15 120.4 . . ? 
C14 C15 H15 120.4 . . ? 
O1 C16 C15 116.3(3) . . ? 
O1 C16 C11 121.4(3) . . ? 
C15 C16 C11 122.3(3) . . ? 
C26 C17 C18 119.5(3) . . ? 
C26 C17 C13 121.0(3) . . ? 
C18 C17 C13 119.5(3) . . ? 
C19 C18 C17 121.8(3) . . ? 
C19 C18 H18 119.1 . . ? 
C17 C18 H18 119.1 . . ? 
C18 C19 C20 121.1(3) . . ? 
C18 C19 H19 119.4 . . ? 
C20 C19 H19 119.4 . . ? 
C21 C20 C19 120.3(3) . . ? 
C21 C20 C25 120.8(3) . . ? 
C19 C20 C25 118.9(3) . . ? 
C22 C21 C20 120.4(3) . . ? 
C22 C21 H21 119.8 . . ? 
C20 C21 H21 119.8 . . ? 
C21 C22 C23 119.7(3) . . ? 
C21 C22 H22 120.1 . . ? 
C23 C22 H22 120.1 . . ? 
C24 C23 C22 120.4(3) . . ? 
C24 C23 H23 119.8 . . ? 
C22 C23 H23 119.8 . . ? 
C23 C24 C25 122.3(3) . . ? 
C23 C24 H24 118.8 . . ? 
C25 C24 H24 118.8 . . ? 
C24 C25 C20 116.3(3) . . ? 
C24 C25 C26 124.2(3) . . ? 
C20 C25 C26 119.5(3) . . ? 
C17 C26 C25 119.1(3) . . ? 
C17 C26 B2 117.4(3) . . ? 
C25 C26 B2 123.5(3) . . ? 
C32 C27 C28 118.8(3) . . ? 
C32 C27 B1 121.8(3) . . ? 
C28 C27 B1 119.4(3) . . ? 
C29 C28 C27 119.0(3) . . ? 
C29 C28 C34 121.2(3) . . ? 
C27 C28 C34 119.8(3) . . ? 
C30 C29 C28 123.0(4) . . ? 
C30 C29 H29 118.5 . . ? 
C28 C29 H29 118.5 . . ? 
C29 C30 C31 118.1(3) . . ? 
C29 C30 C35 121.6(4) . . ? 
C31 C30 C35 120.3(4) . . ? 
C30 C31 C32 121.4(3) . . ? 
C30 C31 H31 119.3 . . ? 
C32 C31 H31 119.3 . . ? 
C31 C32 C27 119.7(3) . . ? 
C31 C32 C33 120.3(3) . . ? 
C27 C32 C33 120.0(3) . . ? 
C32 C33 H33A 109.5 . . ? 
C32 C33 H33B 109.5 . . ? 
H33A C33 H33B 109.5 . . ? 
C32 C33 H33C 109.5 . . ? 
H33A C33 H33C 109.5 . . ? 
H33B C33 H33C 109.5 . . ? 
C28 C34 H34A 109.5 . . ? 
C28 C34 H34B 109.5 . . ? 
H34A C34 H34B 109.5 . . ? 
C28 C34 H34C 109.5 . . ? 
H34A C34 H34C 109.5 . . ? 
H34B C34 H34C 109.5 . . ? 
C30 C35 H35A 109.5 . . ? 
C30 C35 H35B 109.5 . . ? 
H35A C35 H35B 109.5 . . ? 
C30 C35 H35C 109.5 . . ? 
H35A C35 H35C 109.5 . . ? 
H35B C35 H35C 109.5 . . ? 
C37 C36 C41 119.2(3) . . ? 
C37 C36 B2 119.7(3) . . ? 
C41 C36 B2 120.8(3) . . ? 
C36 C37 C38 118.9(4) . . ? 
C36 C37 C43 121.3(3) . . ? 
C38 C37 C43 119.8(4) . . ? 
C39 C38 C37 122.0(4) . . ? 
C39 C38 H38 119.0 . . ? 
C37 C38 H38 119.0 . . ? 
C40 C39 C38 118.2(4) . . ? 
C40 C39 C44 120.6(6) . . ? 
C38 C39 C44 121.1(6) . . ? 
C39 C40 C41 122.3(4) . . ? 
C39 C40 H40 118.9 . . ? 
C41 C40 H40 118.9 . . ? 
C40 C41 C36 119.4(4) . . ? 
C40 C41 C42 119.7(4) . . ? 
C36 C41 C42 120.8(3) . . ? 
C41 C42 H42A 109.5 . . ? 
C41 C42 H42B 109.5 . . ? 
H42A C42 H42B 109.5 . . ? 
C41 C42 H42C 109.5 . . ? 
H42A C42 H42C 109.5 . . ? 
H42B C42 H42C 109.5 . . ? 
C37 C43 H43A 109.5 . . ? 
C37 C43 H43B 109.5 . . ? 
H43A C43 H43B 109.5 . . ? 
C37 C43 H43C 109.5 . . ? 
H43A C43 H43C 109.5 . . ? 
H43B C43 H43C 109.5 . . ? 
C39 C44 H44A 109.5 . . ? 
C39 C44 H44B 109.5 . . ? 
H44A C44 H44B 109.5 . . ? 
C39 C44 H44C 109.5 . . ? 
H44A C44 H44C 109.5 . . ? 
H44B C44 H44C 109.5 . . ? 
O1 B1 C1 117.6(3) . . ? 
O1 B1 C27 111.9(3) . . ? 
C1 B1 C27 130.4(3) . . ? 
O2 B2 C26 117.1(3) . . ? 
O2 B2 C36 111.1(3) . . ? 
C26 B2 C36 131.9(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 
C10 C1 C2 C3 177.8(3) . . . . ? 
B1 C1 C2 C3 -4.3(5) . . . . ? 
C10 C1 C2 C7 -1.0(4) . . . . ? 
B1 C1 C2 C7 176.9(3) . . . . ? 
C7 C2 C3 C4 -0.5(5) . . . . ? 
C1 C2 C3 C4 -179.4(3) . . . . ? 
C2 C3 C4 C5 0.3(6) . . . . ? 
C3 C4 C5 C6 0.0(6) . . . . ? 
C4 C5 C6 C7 -0.1(6) . . . . ? 
C5 C6 C7 C8 178.8(3) . . . . ? 
C5 C6 C7 C2 -0.1(5) . . . . ? 
C3 C2 C7 C8 -178.6(3) . . . . ? 
C1 C2 C7 C8 0.4(5) . . . . ? 
C3 C2 C7 C6 0.4(5) . . . . ? 
C1 C2 C7 C6 179.3(3) . . . . ? 
C6 C7 C8 C9 -177.5(3) . . . . ? 
C2 C7 C8 C9 1.5(5) . . . . ? 
C7 C8 C9 C10 -2.6(6) . . . . ? 
C2 C1 C10 C9 0.0(5) . . . . ? 
B1 C1 C10 C9 -178.1(3) . . . . ? 
C2 C1 C10 C11 -177.8(3) . . . . ? 
B1 C1 C10 C11 4.2(4) . . . . ? 
C8 C9 C10 C1 1.9(5) . . . . ? 
C8 C9 C10 C11 179.6(3) . . . . ? 
C1 C10 C11 C12 -178.4(3) . . . . ? 
C9 C10 C11 C12 3.9(5) . . . . ? 
C1 C10 C11 C16 0.6(5) . . . . ? 
C9 C10 C11 C16 -177.1(3) . . . . ? 
C16 C11 C12 C13 1.6(5) . . . . ? 
C10 C11 C12 C13 -179.4(3) . . . . ? 
C11 C12 C13 C14 -0.9(5) . . . . ? 
C11 C12 C13 C17 179.3(3) . . . . ? 
B2 O2 C14 C15 -178.6(3) . . . . ? 
B2 O2 C14 C13 1.1(5) . . . . ? 
C12 C13 C14 O2 -178.3(3) . . . . ? 
C17 C13 C14 O2 1.5(5) . . . . ? 
C12 C13 C14 C15 1.3(5) . . . . ? 
C17 C13 C14 C15 -178.8(3) . . . . ? 
O2 C14 C15 C16 177.1(3) . . . . ? 
C13 C14 C15 C16 -2.6(5) . . . . ? 
B1 O1 C16 C15 177.7(3) . . . . ? 
B1 O1 C16 C11 -2.5(5) . . . . ? 
C14 C15 C16 O1 -176.7(3) . . . . ? 
C14 C15 C16 C11 3.4(5) . . . . ? 
C12 C11 C16 O1 177.3(3) . . . . ? 
C10 C11 C16 O1 -1.8(5) . . . . ? 
C12 C11 C16 C15 -2.9(5) . . . . ? 
C10 C11 C16 C15 178.1(3) . . . . ? 
C12 C13 C17 C26 178.5(3) . . . . ? 
C14 C13 C17 C26 -1.3(5) . . . . ? 
C12 C13 C17 C18 -2.8(5) . . . . ? 
C14 C13 C17 C18 177.4(3) . . . . ? 
C26 C17 C18 C19 -0.8(5) . . . . ? 
C13 C17 C18 C19 -179.5(4) . . . . ? 
C17 C18 C19 C20 1.1(6) . . . . ? 
C18 C19 C20 C21 -179.3(4) . . . . ? 
C18 C19 C20 C25 -0.9(5) . . . . ? 
C19 C20 C21 C22 179.7(3) . . . . ? 
C25 C20 C21 C22 1.3(5) . . . . ? 
C20 C21 C22 C23 -0.5(6) . . . . ? 
C21 C22 C23 C24 0.5(6) . . . . ? 
C22 C23 C24 C25 -1.3(6) . . . . ? 
C23 C24 C25 C20 2.1(5) . . . . ? 
C23 C24 C25 C26 -178.7(3) . . . . ? 
C21 C20 C25 C24 -2.0(5) . . . . ? 
C19 C20 C25 C24 179.6(3) . . . . ? 
C21 C20 C25 C26 178.7(3) . . . . ? 
C19 C20 C25 C26 0.4(5) . . . . ? 
C18 C17 C26 C25 0.2(5) . . . . ? 
C13 C17 C26 C25 179.0(3) . . . . ? 
C18 C17 C26 B2 -179.9(3) . . . . ? 
C13 C17 C26 B2 -1.2(5) . . . . ? 
C24 C25 C26 C17 -179.2(3) . . . . ? 
C20 C25 C26 C17 -0.1(5) . . . . ? 
C24 C25 C26 B2 0.9(5) . . . . ? 
C20 C25 C26 B2 -179.9(3) . . . . ? 
C32 C27 C28 C29 -0.7(5) . . . . ? 
B1 C27 C28 C29 -178.9(3) . . . . ? 
C32 C27 C28 C34 -179.0(3) . . . . ? 
B1 C27 C28 C34 2.8(5) . . . . ? 
C27 C28 C29 C30 0.1(5) . . . . ? 
C34 C28 C29 C30 178.3(4) . . . . ? 
C28 C29 C30 C31 -0.4(5) . . . . ? 
C28 C29 C30 C35 -179.5(4) . . . . ? 
C29 C30 C31 C32 1.5(5) . . . . ? 
C35 C30 C31 C32 -179.4(4) . . . . ? 
C30 C31 C32 C27 -2.1(5) . . . . ? 
C30 C31 C32 C33 179.7(4) . . . . ? 
C28 C27 C32 C31 1.7(5) . . . . ? 
B1 C27 C32 C31 179.9(3) . . . . ? 
C28 C27 C32 C33 179.9(3) . . . . ? 
B1 C27 C32 C33 -1.9(5) . . . . ? 
C41 C36 C37 C38 -1.0(5) . . . . ? 
B2 C36 C37 C38 -174.9(3) . . . . ? 
C41 C36 C37 C43 -179.9(4) . . . . ? 
B2 C36 C37 C43 6.2(5) . . . . ? 
C36 C37 C38 C39 -0.5(6) . . . . ? 
C43 C37 C38 C39 178.4(4) . . . . ? 
C37 C38 C39 C40 1.3(6) . . . . ? 
C37 C38 C39 C44 180.0(5) . . . . ? 
C38 C39 C40 C41 -0.6(6) . . . . ? 
C44 C39 C40 C41 -179.2(5) . . . . ? 
C39 C40 C41 C36 -0.9(6) . . . . ? 
C39 C40 C41 C42 -178.6(4) . . . . ? 
C37 C36 C41 C40 1.7(5) . . . . ? 
B2 C36 C41 C40 175.5(3) . . . . ? 
C37 C36 C41 C42 179.4(4) . . . . ? 
B2 C36 C41 C42 -6.8(5) . . . . ? 
C16 O1 B1 C1 7.3(5) . . . . ? 
C16 O1 B1 C27 -170.8(3) . . . . ? 
C10 C1 B1 O1 -8.0(4) . . . . ? 
C2 C1 B1 O1 174.0(3) . . . . ? 
C10 C1 B1 C27 169.7(3) . . . . ? 
C2 C1 B1 C27 -8.3(5) . . . . ? 
C32 C27 B1 O1 -85.0(4) . . . . ? 
C28 C27 B1 O1 93.2(3) . . . . ? 
C32 C27 B1 C1 97.2(4) . . . . ? 
C28 C27 B1 C1 -84.6(4) . . . . ? 
C14 O2 B2 C26 -3.6(5) . . . . ? 
C14 O2 B2 C36 176.2(3) . . . . ? 
C17 C26 B2 O2 3.5(5) . . . . ? 
C25 C26 B2 O2 -176.6(3) . . . . ? 
C17 C26 B2 C36 -176.2(4) . . . . ? 
C25 C26 B2 C36 3.6(6) . . . . ? 
C37 C36 B2 O2 77.7(4) . . . . ? 
C41 C36 B2 O2 -96.1(4) . . . . ? 
C37 C36 B2 C26 -102.6(4) . . . . ? 
C41 C36 B2 C26 83.7(5) . . . . ? 
  
_refine_diff_density_max    0.213 
_refine_diff_density_min   -0.160 
_refine_diff_density_rms    0.043 
  
_shelxl_version_number 2013-4 
  
  
  
