# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a
_database_code_depnum_ccdc_archive 'CCDC 1425688'
_audit_update_record             
;
2015-09-18 deposited with the CCDC.
2017-01-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H26'
_chemical_formula_weight         290.43

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P21/c   '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.731(4)
_cell_length_b                   10.216(4)
_cell_length_c                   15.667(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.915(7)
_cell_angle_gamma                90.00
_cell_volume                     1863.9(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1831
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      21.94

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.035
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             632
_exptl_absorpt_coefficient_mu    0.058
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9817
_exptl_absorpt_correction_T_max  0.9863
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9206
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_sigmaI/netI    0.0447
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.65
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3272
_reflns_number_gt                1865
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0100P)²+2.6000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0084(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3272
_refine_ls_number_parameters     200
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1394
_refine_ls_R_factor_gt           0.0967
_refine_ls_wR_factor_ref         0.1951
_refine_ls_wR_factor_gt          0.1832
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.121
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.3761(5) 0.3024(9) -0.0230(4) 0.208(4) Uani 1 1 d . . .
H1A H -0.4223 0.3057 -0.0778 0.311 Uiso 1 1 calc R . .
H1B H -0.4170 0.3421 0.0198 0.311 Uiso 1 1 calc R . .
H1C H -0.3593 0.2128 -0.0077 0.311 Uiso 1 1 calc R . .
C2 C -0.2947(8) 0.5044(8) -0.0592(5) 0.252(4) Uani 1 1 d U . .
H2A H -0.3435 0.4992 -0.1128 0.377 Uiso 1 1 calc R . .
H2B H -0.2253 0.5500 -0.0676 0.377 Uiso 1 1 calc R . .
H2C H -0.3337 0.5508 -0.0180 0.377 Uiso 1 1 calc R . .
C3 C -0.2101(6) 0.3028(12) -0.0925(4) 0.260(6) Uani 1 1 d . . .
H3A H -0.2586 0.3033 -0.1464 0.390 Uiso 1 1 calc R . .
H3B H -0.1964 0.2141 -0.0738 0.390 Uiso 1 1 calc R . .
H3C H -0.1383 0.3442 -0.0994 0.390 Uiso 1 1 calc R . .
C4 C -0.2669(4) 0.3745(5) -0.0280(3) 0.0761(12) Uani 1 1 d . . .
C5 C -0.1894(3) 0.3735(4) 0.0575(2) 0.0619(10) Uani 1 1 d . . .
C6 C -0.1279(4) 0.4814(5) 0.0878(3) 0.0975(16) Uani 1 1 d . . .
H6A H -0.1330 0.5577 0.0552 0.117 Uiso 1 1 calc R . .
C7 C -0.0586(4) 0.4795(5) 0.1654(3) 0.1020(17) Uani 1 1 d . . .
H7A H -0.0185 0.5549 0.1839 0.122 Uiso 1 1 calc R . .
C8 C -0.0471(3) 0.3694(4) 0.2162(2) 0.0689(11) Uani 1 1 d . . .
C9 C -0.1090(4) 0.2611(4) 0.1859(3) 0.0859(14) Uani 1 1 d . . .
H9A H -0.1036 0.1845 0.2182 0.103 Uiso 1 1 calc R . .
C10 C -0.1790(4) 0.2638(4) 0.1085(3) 0.0805(13) Uani 1 1 d . . .
H10A H -0.2203 0.1891 0.0904 0.097 Uiso 1 1 calc R . .
C11 C 0.0242(3) 0.3692(4) 0.2978(3) 0.0772(12) Uani 1 1 d . . .
C12 C 0.0831(3) 0.3722(4) 0.3654(3) 0.0762(12) Uani 1 1 d . . .
C13 C 0.1557(3) 0.3748(4) 0.4466(2) 0.0667(10) Uani 1 1 d . . .
C14 C 0.2726(3) 0.3908(4) 0.4500(2) 0.0781(12) Uani 1 1 d . . .
H14A H 0.3051 0.4001 0.3990 0.094 Uiso 1 1 calc R . .
C15 C 0.3429(3) 0.3935(4) 0.5275(2) 0.0755(12) Uani 1 1 d . . .
H15A H 0.4215 0.4045 0.5272 0.091 Uiso 1 1 calc R . .
C16 C 0.2999(3) 0.3803(4) 0.6050(2) 0.0607(9) Uani 1 1 d . . .
C17 C 0.1823(3) 0.3654(5) 0.6009(3) 0.0896(15) Uani 1 1 d . . .
H17A H 0.1495 0.3571 0.6518 0.108 Uiso 1 1 calc R . .
C18 C 0.1124(3) 0.3623(5) 0.5240(3) 0.0933(16) Uani 1 1 d . . .
H18A H 0.0337 0.3516 0.5242 0.112 Uiso 1 1 calc R . .
C19 C 0.3766(3) 0.3829(4) 0.6913(2) 0.0708(11) Uani 1 1 d . . .
C20 C 0.3483(6) 0.2713(7) 0.7475(4) 0.181(4) Uani 1 1 d . . .
H20A H 0.3973 0.2748 0.8012 0.271 Uiso 1 1 calc R . .
H20B H 0.3600 0.1898 0.7192 0.271 Uiso 1 1 calc R . .
H20C H 0.2696 0.2778 0.7581 0.271 Uiso 1 1 calc R . .
C21 C 0.3575(6) 0.5080(7) 0.7379(4) 0.172(3) Uani 1 1 d . . .
H21A H 0.4056 0.5091 0.7920 0.258 Uiso 1 1 calc R . .
H21B H 0.2784 0.5136 0.7478 0.258 Uiso 1 1 calc R . .
H21C H 0.3761 0.5811 0.7037 0.258 Uiso 1 1 calc R . .
C22 C 0.5004(4) 0.3749(9) 0.6816(3) 0.201(4) Uani 1 1 d . . .
H22A H 0.5445 0.3767 0.7374 0.302 Uiso 1 1 calc R . .
H22B H 0.5216 0.4479 0.6483 0.302 Uiso 1 1 calc R . .
H22C H 0.5155 0.2948 0.6530 0.302 Uiso 1 1 calc R . .


_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
C1 C4 1.488(7) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C4 1.438(8) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 C4 1.471(8) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 C5 1.526(5) . ?
C5 C6 1.371(5) . ?
C5 C10 1.373(5) . ?
C6 C7 1.379(5) . ?
C6 H6A 0.9300 . ?
C7 C8 1.375(6) . ?
C7 H7A 0.9300 . ?
C8 C9 1.377(5) . ?
C8 C11 1.440(5) . ?
C9 C10 1.379(5) . ?
C9 H9A 0.9300 . ?
C10 H10A 0.9300 . ?
C11 C12 1.193(5) . ?
C12 C13 1.444(5) . ?
C13 C14 1.376(5) . ?
C13 C18 1.376(5) . ?
C14 C15 1.383(5) . ?
C14 H14A 0.9300 . ?
C15 C16 1.377(5) . ?
C15 H15A 0.9300 . ?
C16 C17 1.381(5) . ?
C16 C19 1.531(5) . ?
C17 C18 1.374(5) . ?
C17 H17A 0.9300 . ?
C18 H18A 0.9300 . ?
C19 C22 1.480(6) . ?
C19 C21 1.502(7) . ?
C19 C20 1.503(7) . ?
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 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 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
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 C3 109.2(6) . . ?
C2 C4 C1 108.3(6) . . ?
C3 C4 C1 104.7(6) . . ?
C2 C4 C5 113.0(4) . . ?
C3 C4 C5 109.2(4) . . ?
C1 C4 C5 112.1(4) . . ?
C6 C5 C10 116.6(3) . . ?
C6 C5 C4 122.1(4) . . ?
C10 C5 C4 121.2(4) . . ?
C5 C6 C7 121.6(4) . . ?
C5 C6 H6A 119.2 . . ?
C7 C6 H6A 119.2 . . ?
C8 C7 C6 121.9(4) . . ?
C8 C7 H7A 119.1 . . ?
C6 C7 H7A 119.1 . . ?
C7 C8 C9 116.5(4) . . ?
C7 C8 C11 121.4(4) . . ?
C9 C8 C11 122.1(4) . . ?
C8 C9 C10 121.4(4) . . ?
C8 C9 H9A 119.3 . . ?
C10 C9 H9A 119.3 . . ?
C5 C10 C9 122.0(4) . . ?
C5 C10 H10A 119.0 . . ?
C9 C10 H10A 119.0 . . ?
C12 C11 C8 178.4(5) . . ?
C11 C12 C13 179.2(5) . . ?
C14 C13 C18 116.7(3) . . ?
C14 C13 C12 121.0(4) . . ?
C18 C13 C12 122.3(4) . . ?
C13 C14 C15 121.5(4) . . ?
C13 C14 H14A 119.3 . . ?
C15 C14 H14A 119.3 . . ?
C16 C15 C14 122.0(4) . . ?
C16 C15 H15A 119.0 . . ?
C14 C15 H15A 119.0 . . ?
C15 C16 C17 116.1(3) . . ?
C15 C16 C19 122.5(3) . . ?
C17 C16 C19 121.4(3) . . ?
C18 C17 C16 122.0(4) . . ?
C18 C17 H17A 119.0 . . ?
C16 C17 H17A 119.0 . . ?
C17 C18 C13 121.7(4) . . ?
C17 C18 H18A 119.1 . . ?
C13 C18 H18A 119.1 . . ?
C22 C19 C21 107.6(5) . . ?
C22 C19 C20 107.8(5) . . ?
C21 C19 C20 107.7(5) . . ?
C22 C19 C16 112.9(4) . . ?
C21 C19 C16 109.7(4) . . ?
C20 C19 C16 110.9(4) . . ?
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 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?

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
C2 C4 C5 C6 -17.2(8) . . . . ?
C3 C4 C5 C6 104.5(7) . . . . ?
C1 C4 C5 C6 -140.0(6) . . . . ?
C2 C4 C5 C10 162.1(6) . . . . ?
C3 C4 C5 C10 -76.2(7) . . . . ?
C1 C4 C5 C10 39.3(7) . . . . ?
C10 C5 C6 C7 0.3(7) . . . . ?
C4 C5 C6 C7 179.6(5) . . . . ?
C5 C6 C7 C8 0.3(8) . . . . ?
C6 C7 C8 C9 -0.4(8) . . . . ?
C6 C7 C8 C11 -179.1(5) . . . . ?
C7 C8 C9 C10 -0.2(7) . . . . ?
C11 C8 C9 C10 178.5(4) . . . . ?
C6 C5 C10 C9 -0.8(7) . . . . ?
C4 C5 C10 C9 179.8(4) . . . . ?
C8 C9 C10 C5 0.8(7) . . . . ?
C7 C8 C11 C12 21(17) . . . . ?
C9 C8 C11 C12 -158(17) . . . . ?
C8 C11 C12 C13 -122(35) . . . . ?
C11 C12 C13 C14 36(39) . . . . ?
C11 C12 C13 C18 -145(39) . . . . ?
C18 C13 C14 C15 0.4(7) . . . . ?
C12 C13 C14 C15 180.0(4) . . . . ?
C13 C14 C15 C16 0.0(7) . . . . ?
C14 C15 C16 C17 -0.5(7) . . . . ?
C14 C15 C16 C19 179.9(4) . . . . ?
C15 C16 C17 C18 0.7(7) . . . . ?
C19 C16 C17 C18 -179.8(5) . . . . ?
C16 C17 C18 C13 -0.4(8) . . . . ?
C14 C13 C18 C17 -0.2(7) . . . . ?
C12 C13 C18 C17 -179.8(5) . . . . ?
C15 C16 C19 C22 -11.2(7) . . . . ?
C17 C16 C19 C22 169.3(5) . . . . ?
C15 C16 C19 C21 108.9(5) . . . . ?
C17 C16 C19 C21 -70.6(6) . . . . ?
C15 C16 C19 C20 -132.3(5) . . . . ?
C17 C16 C19 C20 48.2(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.486
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.047
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a
_database_code_depnum_ccdc_archive 'CCDC 1425689'
_audit_update_record             
;
2015-09-18 deposited with the CCDC.
2017-01-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H50 B2 O4'
_chemical_formula_weight         544.36

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P-1   '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.991(18)
_cell_length_b                   12.54(2)
_cell_length_c                   13.97(4)
_cell_angle_alpha                108.83(5)
_cell_angle_beta                 103.58(5)
_cell_angle_gamma                104.77(3)
_cell_volume                     1653(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    939
_cell_measurement_theta_min      2.72
_cell_measurement_theta_max      20.16

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.094
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             592
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9824
_exptl_absorpt_correction_T_max  0.9878
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8152
_diffrn_reflns_av_R_equivalents  0.0933
_diffrn_reflns_av_sigmaI/netI    0.1105
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.64
_diffrn_reflns_theta_max         24.99
_reflns_number_total             5701
_reflns_number_gt                1866
_reflns_threshold_expression     >2sigma(I)

_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-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0024P)²+0.0800P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.004(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5701
_refine_ls_number_parameters     362
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1805
_refine_ls_R_factor_gt           0.1322
_refine_ls_wR_factor_ref         0.2686
_refine_ls_wR_factor_gt          0.2363
_refine_ls_goodness_of_fit_ref   1.196
_refine_ls_restrained_S_all      1.196
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.6333(7) 0.2491(7) -0.1090(5) 0.063(2) Uani 1 1 d . . .
B2 B 0.9179(7) 0.2526(7) -0.0213(5) 0.058(2) Uani 1 1 d . . .
C1 C 0.6943(6) 0.2485(5) -0.0014(4) 0.0533(16) Uani 1 1 d . . .
C2 C 0.8190(6) 0.2538(5) 0.0407(3) 0.0526(16) Uani 1 1 d . . .
C3 C 0.6059(6) 0.2492(5) 0.0684(4) 0.0527(16) Uani 1 1 d . . .
C4 C 0.4937(6) 0.1524(5) 0.0394(4) 0.0622(17) Uani 1 1 d . . .
H4A H 0.4641 0.0883 -0.0275 0.075 Uiso 1 1 calc R . .
C5 C 0.4227(6) 0.1485(5) 0.1093(4) 0.0701(19) Uani 1 1 d . . .
H5A H 0.3482 0.0804 0.0901 0.084 Uiso 1 1 calc R . .
C6 C 0.4619(6) 0.2442(5) 0.2061(4) 0.0571(16) Uani 1 1 d . . .
C7 C 0.5707(6) 0.3433(5) 0.2316(4) 0.0697(19) Uani 1 1 d . . .
H7A H 0.5976 0.4093 0.2968 0.084 Uiso 1 1 calc R . .
C8 C 0.6416(6) 0.3480(5) 0.1630(4) 0.0719(19) Uani 1 1 d . . .
H8A H 0.7134 0.4176 0.1806 0.086 Uiso 1 1 calc R . .
C9 C 0.3896(7) 0.2371(6) 0.2861(5) 0.074(2) Uani 1 1 d . . .
C10 C 0.2458(10) 0.1749(11) 0.2327(6) 0.220(6) Uani 1 1 d . . .
H10A H 0.2045 0.1703 0.2854 0.329 Uiso 1 1 calc R . .
H10B H 0.2277 0.0949 0.1821 0.329 Uiso 1 1 calc R . .
H10C H 0.2100 0.2184 0.1954 0.329 Uiso 1 1 calc R . .
C11 C 0.4390(13) 0.1662(12) 0.3398(9) 0.252(7) Uani 1 1 d . . .
H11A H 0.3948 0.1589 0.3903 0.378 Uiso 1 1 calc R . .
H11B H 0.5340 0.2057 0.3774 0.378 Uiso 1 1 calc R . .
H11C H 0.4208 0.0873 0.2871 0.378 Uiso 1 1 calc R . .
C12 C 0.4223(13) 0.3568(9) 0.3687(8) 0.283(8) Uani 1 1 d . . .
H12A H 0.3770 0.3500 0.4187 0.425 Uiso 1 1 calc R . .
H12B H 0.3939 0.4066 0.3354 0.425 Uiso 1 1 calc R . .
H12C H 0.5174 0.3926 0.4064 0.425 Uiso 1 1 calc R . .
C13 C 0.8754(6) 0.2574(5) 0.1504(4) 0.0547(16) Uani 1 1 d . . .
C14 C 0.8140(6) 0.1674(5) 0.1758(4) 0.0721(19) Uani 1 1 d . . .
H14A H 0.7400 0.1020 0.1231 0.086 Uiso 1 1 calc R . .
C15 C 0.8589(6) 0.1705(6) 0.2791(4) 0.0733(19) Uani 1 1 d . . .
H15A H 0.8168 0.1070 0.2945 0.088 Uiso 1 1 calc R . .
C16 C 0.9692(6) 0.2712(5) 0.3600(4) 0.0571(16) Uani 1 1 d . . .
C17 C 1.0305(6) 0.3570(6) 0.3321(4) 0.0716(19) Uani 1 1 d . . .
H17A H 1.1072 0.4206 0.3834 0.086 Uiso 1 1 calc R . .
C18 C 0.9847(6) 0.3555(6) 0.2290(4) 0.0706(19) Uani 1 1 d . . .
H18A H 1.0268 0.4192 0.2138 0.085 Uiso 1 1 calc R . .
C19 C 1.0109(7) 0.2740(7) 0.4730(4) 0.074(2) Uani 1 1 d . . .
C20 C 1.0460(8) 0.1685(7) 0.4750(5) 0.117(3) Uani 1 1 d . . .
H20A H 0.9709 0.0957 0.4277 0.175 Uiso 1 1 calc R . .
H20B H 1.0685 0.1725 0.5471 0.175 Uiso 1 1 calc R . .
H20C H 1.1215 0.1687 0.4517 0.175 Uiso 1 1 calc R . .
C21 C 1.1310(7) 0.3901(7) 0.5505(4) 0.113(3) Uani 1 1 d . . .
H21A H 1.2075 0.3903 0.5286 0.170 Uiso 1 1 calc R . .
H21B H 1.1514 0.3934 0.6224 0.170 Uiso 1 1 calc R . .
H21C H 1.1091 0.4591 0.5491 0.170 Uiso 1 1 calc R . .
C22 C 0.8960(7) 0.2792(7) 0.5149(4) 0.117(3) Uani 1 1 d . . .
H22A H 0.8183 0.2079 0.4695 0.176 Uiso 1 1 calc R . .
H22B H 0.8758 0.3492 0.5147 0.176 Uiso 1 1 calc R . .
H22C H 0.9214 0.2838 0.5872 0.176 Uiso 1 1 calc R . .
C23 C 0.4825(10) 0.2256(12) -0.2653(6) 0.151(5) Uani 1 1 d . . .
C24 C 0.3721(9) 0.1078(8) -0.3502(8) 0.178(4) Uani 1 1 d . . .
H24A H 0.4048 0.0425 -0.3583 0.267 Uiso 1 1 calc R . .
H24B H 0.3466 0.1148 -0.4179 0.267 Uiso 1 1 calc R . .
H24C H 0.2957 0.0922 -0.3278 0.267 Uiso 1 1 calc R . .
C25 C 0.4290(12) 0.3361(11) -0.2498(8) 0.214(6) Uani 1 1 d . . .
H25A H 0.4983 0.4092 -0.1952 0.321 Uiso 1 1 calc R . .
H25B H 0.3518 0.3198 -0.2285 0.321 Uiso 1 1 calc R . .
H25C H 0.4051 0.3453 -0.3166 0.321 Uiso 1 1 calc R . .
C26 C 0.6080(9) 0.2573(8) -0.2726(5) 0.115(3) Uani 1 1 d . . .
C27 C 0.6639(10) 0.3691(7) -0.2905(6) 0.169(4) Uani 1 1 d . . .
H27A H 0.6574 0.4369 -0.2378 0.253 Uiso 1 1 calc R . .
H27B H 0.6138 0.3580 -0.3614 0.253 Uiso 1 1 calc R . .
H27C H 0.7563 0.3836 -0.2835 0.253 Uiso 1 1 calc R . .
C28 C 0.6171(10) 0.1439(8) -0.3608(6) 0.179(5) Uani 1 1 d . . .
H28A H 0.5813 0.0728 -0.3492 0.268 Uiso 1 1 calc R . .
H28B H 0.7092 0.1578 -0.3547 0.268 Uiso 1 1 calc R . .
H28C H 0.5664 0.1331 -0.4315 0.268 Uiso 1 1 calc R . .
C29 C 1.0289(8) 0.1863(11) -0.1277(6) 0.140(4) Uani 1 1 d . . .
C30 C 0.9911(8) 0.1397(7) -0.2487(4) 0.144(4) Uani 1 1 d . . .
H30A H 0.9423 0.1840 -0.2750 0.216 Uiso 1 1 calc R . .
H30B H 0.9361 0.0556 -0.2810 0.216 Uiso 1 1 calc R . .
H30C H 1.0710 0.1499 -0.2671 0.216 Uiso 1 1 calc R . .
C31 C 1.1104(10) 0.1207(8) -0.0769(8) 0.153(4) Uani 1 1 d . . .
H31A H 1.1313 0.1541 -0.0002 0.230 Uiso 1 1 calc R . .
H31B H 1.1920 0.1315 -0.0926 0.230 Uiso 1 1 calc R . .
H31C H 1.0579 0.0361 -0.1065 0.230 Uiso 1 1 calc R . .
C32 C 1.0990(9) 0.3119(10) -0.0678(6) 0.136(4) Uani 1 1 d . . .
C33 C 1.2479(8) 0.3585(7) -0.0065(5) 0.131(3) Uani 1 1 d . . .
H33A H 1.2657 0.3148 0.0369 0.197 Uiso 1 1 calc R . .
H33B H 1.2775 0.4428 0.0390 0.197 Uiso 1 1 calc R . .
H33C H 1.2951 0.3476 -0.0566 0.197 Uiso 1 1 calc R . .
C34 C 1.0664(9) 0.3855(6) -0.1395(5) 0.133(3) Uani 1 1 d . . .
H34A H 0.9715 0.3553 -0.1776 0.200 Uiso 1 1 calc R . .
H34B H 1.1126 0.3756 -0.1903 0.200 Uiso 1 1 calc R . .
H34C H 1.0955 0.4696 -0.0934 0.200 Uiso 1 1 calc R . .
O1 O 0.5129(7) 0.2020(8) -0.1698(4) 0.253(5) Uani 1 1 d . . .
O2 O 0.6926(6) 0.2834(7) -0.1658(4) 0.205(4) Uani 1 1 d . . .
O3 O 0.9030(5) 0.1697(5) -0.1076(3) 0.160(3) Uani 1 1 d . . .
O4 O 1.0331(6) 0.3356(5) 0.0094(4) 0.180(3) 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 1.248(7) . ?
B1 O1 1.254(8) . ?
B1 C1 1.498(9) . ?
B2 O3 1.255(7) . ?
B2 O4 1.288(7) . ?
B2 C2 1.540(8) . ?
C1 C2 1.334(7) . ?
C1 C3 1.529(7) . ?
C2 C13 1.493(8) . ?
C3 C8 1.373(7) . ?
C3 C4 1.358(6) . ?
C4 C5 1.390(7) . ?
C4 H4A 0.9300 . ?
C5 C6 1.367(7) . ?
C5 H5A 0.9300 . ?
C6 C7 1.363(7) . ?
C6 C9 1.528(7) . ?
C7 C8 1.375(7) . ?
C7 H7A 0.9300 . ?
C8 H8A 0.9300 . ?
C9 C11 1.462(10) . ?
C9 C10 1.451(10) . ?
C9 C12 1.458(10) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.356(7) . ?
C13 C18 1.385(7) . ?
C14 C15 1.396(7) . ?
C14 H14A 0.9300 . ?
C15 C16 1.413(7) . ?
C15 H15A 0.9300 . ?
C16 C17 1.338(7) . ?
C16 C19 1.523(8) . ?
C17 C18 1.402(7) . ?
C17 H17A 0.9300 . ?
C18 H18A 0.9300 . ?
C19 C20 1.476(9) . ?
C19 C22 1.519(8) . ?
C19 C21 1.539(8) . ?
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 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C26 1.372(11) . ?
C23 O1 1.440(9) . ?
C23 C24 1.530(11) . ?
C23 C25 1.611(14) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 O2 1.442(7) . ?
C26 C27 1.504(10) . ?
C26 C28 1.597(11) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C32 1.415(11) . ?
C29 O3 1.452(8) . ?
C29 C30 1.511(9) . ?
C29 C31 1.561(12) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 O4 1.430(7) . ?
C32 C33 1.511(10) . ?
C32 C34 1.606(11) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 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
O2 B1 O1 102.9(6) . . ?
O2 B1 C1 127.8(7) . . ?
O1 B1 C1 128.8(6) . . ?
O3 B2 O4 108.1(5) . . ?
O3 B2 C2 126.5(6) . . ?
O4 B2 C2 125.4(6) . . ?
C2 C1 C3 117.6(4) . . ?
C2 C1 B1 126.4(5) . . ?
C3 C1 B1 115.8(6) . . ?
C1 C2 C13 123.8(4) . . ?
C1 C2 B2 122.9(4) . . ?
C13 C2 B2 113.3(5) . . ?
C8 C3 C4 119.2(5) . . ?
C8 C3 C1 119.8(5) . . ?
C4 C3 C1 121.0(5) . . ?
C3 C4 C5 120.4(5) . . ?
C3 C4 H4A 119.8 . . ?
C5 C4 H4A 119.8 . . ?
C6 C5 C4 120.4(5) . . ?
C6 C5 H5A 119.8 . . ?
C4 C5 H5A 119.8 . . ?
C7 C6 C5 118.5(5) . . ?
C7 C6 C9 120.9(5) . . ?
C5 C6 C9 120.5(5) . . ?
C6 C7 C8 121.5(5) . . ?
C6 C7 H7A 119.2 . . ?
C8 C7 H7A 119.2 . . ?
C3 C8 C7 119.7(5) . . ?
C3 C8 H8A 120.1 . . ?
C7 C8 H8A 120.1 . . ?
C11 C9 C10 107.2(8) . . ?
C11 C9 C12 107.6(8) . . ?
C10 C9 C12 111.7(9) . . ?
C11 C9 C6 107.1(6) . . ?
C10 C9 C6 112.1(5) . . ?
C12 C9 C6 110.9(6) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C18 119.3(5) . . ?
C14 C13 C2 119.8(5) . . ?
C18 C13 C2 120.8(5) . . ?
C13 C14 C15 121.7(6) . . ?
C13 C14 H14A 119.2 . . ?
C15 C14 H14A 119.2 . . ?
C14 C15 C16 119.3(6) . . ?
C14 C15 H15A 120.4 . . ?
C16 C15 H15A 120.4 . . ?
C17 C16 C15 117.9(5) . . ?
C17 C16 C19 124.5(6) . . ?
C15 C16 C19 117.7(6) . . ?
C16 C17 C18 123.1(6) . . ?
C16 C17 H17A 118.5 . . ?
C18 C17 H17A 118.5 . . ?
C13 C18 C17 118.7(6) . . ?
C13 C18 H18A 120.6 . . ?
C17 C18 H18A 120.6 . . ?
C20 C19 C16 112.4(5) . . ?
C20 C19 C22 110.5(6) . . ?
C16 C19 C22 108.1(5) . . ?
C20 C19 C21 109.0(6) . . ?
C16 C19 C21 110.6(6) . . ?
C22 C19 C21 106.1(5) . . ?
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 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C26 C23 O1 99.6(8) . . ?
C26 C23 C24 119.6(10) . . ?
O1 C23 C24 103.7(9) . . ?
C26 C23 C25 110.5(10) . . ?
O1 C23 C25 112.5(9) . . ?
C24 C23 C25 110.2(9) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 O2 101.9(6) . . ?
C23 C26 C27 120.6(10) . . ?
O2 C26 C27 104.3(7) . . ?
C23 C26 C28 108.7(9) . . ?
O2 C26 C28 111.2(8) . . ?
C27 C26 C28 109.7(7) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C32 C29 O3 102.0(8) . . ?
C32 C29 C30 117.0(9) . . ?
O3 C29 C30 105.6(6) . . ?
C32 C29 C31 107.2(8) . . ?
O3 C29 C31 111.1(9) . . ?
C30 C29 C31 113.4(9) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 O4 100.4(6) . . ?
C29 C32 C33 119.6(10) . . ?
O4 C32 C33 107.7(6) . . ?
C29 C32 C34 111.0(8) . . ?
O4 C32 C34 106.5(8) . . ?
C33 C32 C34 110.4(7) . . ?
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 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
B1 O1 C23 116.1(7) . . ?
B1 O2 C26 115.4(6) . . ?
B2 O3 C29 110.6(6) . . ?
B2 O4 C32 112.4(6) . . ?

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
O2 B1 C1 C2 -19.2(12) . . . . ?
O1 B1 C1 C2 150.8(9) . . . . ?
O2 B1 C1 C3 157.1(8) . . . . ?
O1 B1 C1 C3 -32.9(11) . . . . ?
C3 C1 C2 C13 1.4(8) . . . . ?
B1 C1 C2 C13 177.7(5) . . . . ?
C3 C1 C2 B2 179.4(5) . . . . ?
B1 C1 C2 B2 -4.3(9) . . . . ?
O3 B2 C2 C1 -61.4(10) . . . . ?
O4 B2 C2 C1 121.4(8) . . . . ?
O3 B2 C2 C13 116.8(8) . . . . ?
O4 B2 C2 C13 -60.4(9) . . . . ?
C2 C1 C3 C8 63.1(7) . . . . ?
B1 C1 C3 C8 -113.5(6) . . . . ?
C2 C1 C3 C4 -115.4(6) . . . . ?
B1 C1 C3 C4 67.9(7) . . . . ?
C8 C3 C4 C5 -6.0(8) . . . . ?
C1 C3 C4 C5 172.6(5) . . . . ?
C3 C4 C5 C6 2.7(9) . . . . ?
C4 C5 C6 C7 0.7(9) . . . . ?
C4 C5 C6 C9 -176.1(5) . . . . ?
C5 C6 C7 C8 -0.8(9) . . . . ?
C9 C6 C7 C8 176.1(6) . . . . ?
C4 C3 C8 C7 5.9(9) . . . . ?
C1 C3 C8 C7 -172.7(5) . . . . ?
C6 C7 C8 C3 -2.5(9) . . . . ?
C7 C6 C9 C11 -98.6(9) . . . . ?
C5 C6 C9 C11 78.2(9) . . . . ?
C7 C6 C9 C10 144.1(8) . . . . ?
C5 C6 C9 C10 -39.1(10) . . . . ?
C7 C6 C9 C12 18.5(11) . . . . ?
C5 C6 C9 C12 -164.7(9) . . . . ?
C1 C2 C13 C14 57.6(8) . . . . ?
B2 C2 C13 C14 -120.6(6) . . . . ?
C1 C2 C13 C18 -118.0(6) . . . . ?
B2 C2 C13 C18 63.8(7) . . . . ?
C18 C13 C14 C15 -0.7(9) . . . . ?
C2 C13 C14 C15 -176.4(5) . . . . ?
C13 C14 C15 C16 1.6(9) . . . . ?
C14 C15 C16 C17 -3.5(8) . . . . ?
C14 C15 C16 C19 177.1(5) . . . . ?
C15 C16 C17 C18 4.7(8) . . . . ?
C19 C16 C17 C18 -175.9(6) . . . . ?
C14 C13 C18 C17 1.7(8) . . . . ?
C2 C13 C18 C17 177.4(5) . . . . ?
C16 C17 C18 C13 -3.9(9) . . . . ?
C17 C16 C19 C20 -120.9(7) . . . . ?
C15 C16 C19 C20 58.5(8) . . . . ?
C17 C16 C19 C22 117.0(7) . . . . ?
C15 C16 C19 C22 -63.7(8) . . . . ?
C17 C16 C19 C21 1.2(8) . . . . ?
C15 C16 C19 C21 -179.4(5) . . . . ?
O1 C23 C26 O2 -17.4(10) . . . . ?
C24 C23 C26 O2 -129.2(9) . . . . ?
C25 C23 C26 O2 101.2(8) . . . . ?
O1 C23 C26 C27 -132.1(8) . . . . ?
C24 C23 C26 C27 116.1(11) . . . . ?
C25 C23 C26 C27 -13.5(11) . . . . ?
O1 C23 C26 C28 100.1(8) . . . . ?
C24 C23 C26 C28 -11.7(12) . . . . ?
C25 C23 C26 C28 -141.3(7) . . . . ?
O3 C29 C32 O4 23.7(10) . . . . ?
C30 C29 C32 O4 138.2(8) . . . . ?
C31 C29 C32 O4 -93.2(8) . . . . ?
O3 C29 C32 C33 141.1(7) . . . . ?
C30 C29 C32 C33 -104.4(10) . . . . ?
C31 C29 C32 C33 24.2(9) . . . . ?
O3 C29 C32 C34 -88.6(8) . . . . ?
C30 C29 C32 C34 25.9(10) . . . . ?
C31 C29 C32 C34 154.5(7) . . . . ?
O2 B1 O1 C23 -12.8(13) . . . . ?
C1 B1 O1 C23 175.4(8) . . . . ?
C26 C23 O1 B1 20.8(14) . . . . ?
C24 C23 O1 B1 144.6(9) . . . . ?
C25 C23 O1 B1 -96.3(11) . . . . ?
O1 B1 O2 C26 -0.6(11) . . . . ?
C1 B1 O2 C26 171.4(7) . . . . ?
C23 C26 O2 B1 13.2(11) . . . . ?
C27 C26 O2 B1 139.4(9) . . . . ?
C28 C26 O2 B1 -102.4(9) . . . . ?
O4 B2 O3 C29 11.8(10) . . . . ?
C2 B2 O3 C29 -165.9(8) . . . . ?
C32 C29 O3 B2 -23.7(11) . . . . ?
C30 C29 O3 B2 -146.4(8) . . . . ?
C31 C29 O3 B2 90.2(10) . . . . ?
O3 B2 O4 C32 5.2(10) . . . . ?
C2 B2 O4 C32 -177.1(7) . . . . ?
C29 C32 O4 B2 -19.6(11) . . . . ?
C33 C32 O4 B2 -145.5(8) . . . . ?
C34 C32 O4 B2 96.1(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.978
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.978
_refine_diff_density_max         0.436
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.066
