# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_120427lt_0m
_database_code_depnum_ccdc_archive 'CCDC 1511606'
_audit_update_record             
;
2016-10-26 deposited with the CCDC.
2017-05-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H33 B O4'
_chemical_formula_weight         444.35

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'
O O 0.0106 0.0060 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_hall  '-P 1'

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

_cell_length_a                   10.0442(4)
_cell_length_b                   10.4197(4)
_cell_length_c                   11.9542(5)
_cell_angle_alpha                84.471(2)
_cell_angle_beta                 84.954(2)
_cell_angle_gamma                75.059(2)
_cell_volume                     1200.58(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5469
_cell_measurement_theta_min      2.5287
_cell_measurement_theta_max      26.1124

_exptl_crystal_description       Lump
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             476
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8515
_exptl_absorpt_correction_T_max  0.9486
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(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 8.3333
_diffrn_reflns_number            20192
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0355
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.03
_diffrn_reflns_theta_max         26.43
_reflns_number_total             4882
_reflns_number_gt                3675
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  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)+(0.0581P)²+0.6591P] 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     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4882
_refine_ls_number_parameters     358
_refine_ls_number_restraints     192
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0520
_refine_ls_wR_factor_ref         0.1392
_refine_ls_wR_factor_gt          0.1247
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.027
_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 0.2593(2) 0.64161(19) 0.23048(17) 0.0248(4) Uani 1 1 d . A .
O1 O 0.23301(13) 0.57093(11) 0.32915(10) 0.0288(3) Uani 1 1 d . . .
O2 O 0.27094(14) 0.57025(12) 0.13880(10) 0.0321(3) Uani 1 1 d . . .
O3 O 0.06652(14) 0.87628(15) 0.67113(12) 0.0458(4) Uani 1 1 d . . .
O4 O 0.37181(17) 1.07893(19) -0.27199(13) 0.0645(5) Uani 1 1 d . A .
C1 C 0.24950(18) 0.43293(16) 0.30394(16) 0.0276(4) Uani 1 1 d . . .
C2 C 0.2275(2) 0.44788(18) 0.17686(16) 0.0381(5) Uani 1 1 d . . .
C3 C 0.14293(19) 0.37744(18) 0.37773(15) 0.0291(4) Uani 1 1 d . . .
H3A H 0.1667 0.3674 0.4564 0.044 Uiso 1 1 calc R . .
H3B H 0.1420 0.2904 0.3536 0.044 Uiso 1 1 calc R . .
H3C H 0.0514 0.4388 0.3707 0.044 Uiso 1 1 calc R . .
C4 C 0.3943(2) 0.3585(2) 0.3347(2) 0.0592(7) Uani 1 1 d . . .
H4A H 0.4620 0.3973 0.2888 0.089 Uiso 1 1 calc R . .
H4B H 0.4105 0.2645 0.3206 0.089 Uiso 1 1 calc R . .
H4C H 0.4037 0.3659 0.4146 0.089 Uiso 1 1 calc R . .
C5 C 0.0787(3) 0.4745(3) 0.1510(2) 0.0705(9) Uani 1 1 d . . .
H5A H 0.0227 0.5452 0.1962 0.106 Uiso 1 1 calc R . .
H5B H 0.0469 0.3931 0.1691 0.106 Uiso 1 1 calc R . .
H5C H 0.0695 0.5027 0.0708 0.106 Uiso 1 1 calc R . .
C6 C 0.3185(4) 0.3351(2) 0.1130(2) 0.1003(15) Uani 1 1 d . . .
H6A H 0.2875 0.3409 0.0368 0.150 Uiso 1 1 calc R . .
H6B H 0.3125 0.2496 0.1524 0.150 Uiso 1 1 calc R . .
H6C H 0.4144 0.3418 0.1086 0.150 Uiso 1 1 calc R . .
C7 C 0.26920(19) 0.78950(17) 0.22271(15) 0.0279(4) Uani 1 1 d . . .
C8 C 0.27793(18) 0.85317(17) 0.31364(15) 0.0265(4) Uani 1 1 d . A .
C9 C 0.28535(19) 0.99769(17) 0.31239(15) 0.0287(4) Uani 1 1 d . . .
H9A H 0.2017 1.0588 0.2815 0.034 Uiso 1 1 calc R A .
H9B H 0.3676 1.0120 0.2658 0.034 Uiso 1 1 calc R . .
C10 C 0.29504(19) 1.02183(17) 0.43555(16) 0.0301(4) Uani 1 1 d . A .
H10A H 0.3545 1.0830 0.4414 0.036 Uiso 1 1 calc R . .
H10B H 0.2025 1.0595 0.4718 0.036 Uiso 1 1 calc R . .
C11 C 0.35932(18) 0.88274(16) 0.48883(15) 0.0255(4) Uani 1 1 d . . .
H11A H 0.3407 0.8782 0.5716 0.031 Uiso 1 1 calc R A .
H11B H 0.4604 0.8568 0.4710 0.031 Uiso 1 1 calc R . .
C12 C 0.28726(17) 0.79337(16) 0.43467(14) 0.0239(4) Uani 1 1 d . A .
H12 H 0.3442 0.6991 0.4379 0.029 Uiso 1 1 calc R . .
C13 C 0.13946(18) 0.80138(18) 0.48922(15) 0.0286(4) Uani 1 1 d . . .
H13A H 0.0780 0.8884 0.4648 0.034 Uiso 1 1 calc R A .
H13B H 0.1041 0.7307 0.4616 0.034 Uiso 1 1 calc R . .
C14 C 0.13365(18) 0.78591(19) 0.61596(16) 0.0314(4) Uani 1 1 d . A .
C15 C 0.21269(18) 0.65924(19) 0.67491(16) 0.0313(4) Uani 1 1 d . . .
C16 C 0.2351(2) 0.6584(2) 0.78815(17) 0.0371(5) Uani 1 1 d . A .
H16 H 0.2009 0.7374 0.8263 0.045 Uiso 1 1 calc R . .
C17 C 0.3070(2) 0.5430(2) 0.84565(19) 0.0439(5) Uani 1 1 d . . .
H17 H 0.3237 0.5432 0.9226 0.053 Uiso 1 1 calc R A .
C18 C 0.3545(2) 0.4272(2) 0.79044(19) 0.0448(5) Uani 1 1 d . A .
H18 H 0.4024 0.3477 0.8302 0.054 Uiso 1 1 calc R . .
C19 C 0.3326(2) 0.4263(2) 0.67777(19) 0.0410(5) Uani 1 1 d . . .
H19 H 0.3653 0.3466 0.6404 0.049 Uiso 1 1 calc R A .
C20 C 0.26238(19) 0.54277(19) 0.61967(17) 0.0340(4) Uani 1 1 d . A .
H20 H 0.2483 0.5429 0.5421 0.041 Uiso 1 1 calc R . .
C21 C 0.2535(7) 0.8700(9) 0.1154(7) 0.0216(13) Uani 0.544(3) 1 d PDU A 1
C22 C 0.3523(3) 0.8250(3) 0.0282(3) 0.0257(7) Uani 0.544(3) 1 d PDU A 1
H22 H 0.4200 0.7434 0.0404 0.031 Uiso 0.544(3) 1 calc PR A 1
C23 C 0.3534(3) 0.8965(3) -0.0751(3) 0.0257(7) Uani 0.544(3) 1 d PDU A 1
H23 H 0.4245 0.8660 -0.1314 0.031 Uiso 0.544(3) 1 calc PR A 1
C24 C 0.2510(7) 1.0133(10) -0.0980(7) 0.0228(14) Uani 0.544(3) 1 d PDU A 1
C25 C 0.1505(3) 1.0574(3) -0.0129(3) 0.0261(7) Uani 0.544(3) 1 d PDU A 1
H25 H 0.0800 1.1366 -0.0265 0.031 Uiso 0.544(3) 1 calc PR A 1
C26 C 0.1521(3) 0.9872(3) 0.0913(3) 0.0239(7) Uani 0.544(3) 1 d PDU A 1
H26 H 0.0824 1.0195 0.1481 0.029 Uiso 0.544(3) 1 calc PR A 1
C21' C 0.2836(8) 0.8544(11) 0.0992(7) 0.0188(14) Uani 0.456(3) 1 d PDU A 2
C22' C 0.3940(4) 0.9062(4) 0.0568(3) 0.0231(8) Uani 0.456(3) 1 d PDU A 2
H22' H 0.4717 0.8936 0.1004 0.028 Uiso 0.456(3) 1 calc PR A 2
C23' C 0.3925(4) 0.9756(4) -0.0475(3) 0.0239(8) Uani 0.456(3) 1 d PDU A 2
H23' H 0.4697 1.0089 -0.0753 0.029 Uiso 0.456(3) 1 calc PR A 2
C24' C 0.2799(9) 0.9974(12) -0.1122(8) 0.0221(15) Uani 0.456(3) 1 d PDU A 2
C25' C 0.1693(4) 0.9440(3) -0.0712(3) 0.0225(8) Uani 0.456(3) 1 d PDU A 2
H25' H 0.0913 0.9578 -0.1146 0.027 Uiso 0.456(3) 1 calc PR A 2
C26' C 0.1725(4) 0.8709(3) 0.0324(3) 0.0220(8) Uani 0.456(3) 1 d PDU A 2
H26' H 0.0985 0.8319 0.0579 0.026 Uiso 0.456(3) 1 calc PR A 2
C27 C 0.2664(2) 1.08181(18) -0.21749(16) 0.0331(4) Uani 1 1 d . . .
C28 C 0.1344(3) 1.1616(3) -0.2626(2) 0.0739(10) Uani 1 1 d . A .
H28A H 0.1541 1.2146 -0.3313 0.111 Uiso 1 1 calc R . .
H28B H 0.0827 1.2211 -0.2063 0.111 Uiso 1 1 calc R . .
H28C H 0.0794 1.1017 -0.2799 0.111 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
B1 O2 1.363(2) . ?
B1 O1 1.372(2) . ?
B1 C7 1.563(3) . ?
O1 C1 1.462(2) . ?
O2 C2 1.471(2) . ?
O3 C14 1.221(2) . ?
O4 C27 1.188(2) . ?
C1 C4 1.520(3) . ?
C1 C3 1.521(2) . ?
C1 C2 1.542(3) . ?
C2 C5 1.502(3) . ?
C2 C6 1.515(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.347(3) . ?
C7 C21 1.461(8) . ?
C7 C21' 1.574(8) . ?
C8 C12 1.520(2) . ?
C8 C9 1.525(2) . ?
C9 C10 1.533(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.528(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.535(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.553(2) . ?
C12 H12 1.0000 . ?
C13 C14 1.506(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.499(3) . ?
C15 C16 1.391(3) . ?
C15 C20 1.394(3) . ?
C16 C17 1.386(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.385(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.385(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.391(3) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C26 1.399(8) . ?
C21 C22 1.401(7) . ?
C22 C23 1.380(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.397(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.391(8) . ?
C24 C27 1.548(8) . ?
C25 C26 1.381(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C21' C22' 1.392(10) . ?
C21' C26' 1.394(10) . ?
C22' C23' 1.380(5) . ?
C22' H22' 0.9500 . ?
C23' C24' 1.384(11) . ?
C23' H23' 0.9500 . ?
C24' C25' 1.398(11) . ?
C24' C27 1.459(10) . ?
C25' C26' 1.388(5) . ?
C25' H25' 0.9500 . ?
C26' H26' 0.9500 . ?
C27 C28 1.487(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 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
O2 B1 O1 112.54(15) . . ?
O2 B1 C7 123.37(16) . . ?
O1 B1 C7 124.05(16) . . ?
B1 O1 C1 107.66(13) . . ?
B1 O2 C2 107.19(13) . . ?
O1 C1 C4 105.95(16) . . ?
O1 C1 C3 108.25(14) . . ?
C4 C1 C3 110.12(15) . . ?
O1 C1 C2 102.18(13) . . ?
C4 C1 C2 114.75(18) . . ?
C3 C1 C2 114.71(15) . . ?
O2 C2 C5 106.28(17) . . ?
O2 C2 C6 108.09(17) . . ?
C5 C2 C6 111.9(2) . . ?
O2 C2 C1 102.62(14) . . ?
C5 C2 C1 113.61(17) . . ?
C6 C2 C1 113.5(2) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 C21 116.5(4) . . ?
C8 C7 B1 122.98(16) . . ?
C21 C7 B1 120.2(4) . . ?
C8 C7 C21' 122.0(5) . . ?
C21 C7 C21' 12.7(4) . . ?
B1 C7 C21' 114.7(5) . . ?
C7 C8 C12 126.46(15) . . ?
C7 C8 C9 125.72(16) . . ?
C12 C8 C9 107.79(14) . . ?
C8 C9 C10 105.62(14) . . ?
C8 C9 H9A 110.6 . . ?
C10 C9 H9A 110.6 . . ?
C8 C9 H9B 110.6 . . ?
C10 C9 H9B 110.6 . . ?
H9A C9 H9B 108.7 . . ?
C11 C10 C9 103.34(14) . . ?
C11 C10 H10A 111.1 . . ?
C9 C10 H10A 111.1 . . ?
C11 C10 H10B 111.1 . . ?
C9 C10 H10B 111.1 . . ?
H10A C10 H10B 109.1 . . ?
C10 C11 C12 103.34(14) . . ?
C10 C11 H11A 111.1 . . ?
C12 C11 H11A 111.1 . . ?
C10 C11 H11B 111.1 . . ?
C12 C11 H11B 111.1 . . ?
H11A C11 H11B 109.1 . . ?
C8 C12 C11 102.85(13) . . ?
C8 C12 C13 109.34(13) . . ?
C11 C12 C13 112.04(14) . . ?
C8 C12 H12 110.8 . . ?
C11 C12 H12 110.8 . . ?
C13 C12 H12 110.8 . . ?
C14 C13 C12 113.24(14) . . ?
C14 C13 H13A 108.9 . . ?
C12 C13 H13A 108.9 . . ?
C14 C13 H13B 108.9 . . ?
C12 C13 H13B 108.9 . . ?
H13A C13 H13B 107.7 . . ?
O3 C14 C15 119.70(17) . . ?
O3 C14 C13 120.56(16) . . ?
C15 C14 C13 119.73(16) . . ?
C16 C15 C20 119.50(17) . . ?
C16 C15 C14 118.69(18) . . ?
C20 C15 C14 121.80(17) . . ?
C17 C16 C15 120.3(2) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C18 C17 C16 119.8(2) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C19 C18 C17 120.59(19) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C20 119.6(2) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C19 C20 C15 120.20(19) . . ?
C19 C20 H20 119.9 . . ?
C15 C20 H20 119.9 . . ?
C26 C21 C22 117.0(5) . . ?
C26 C21 C7 127.0(5) . . ?
C22 C21 C7 116.0(5) . . ?
C23 C22 C21 121.5(4) . . ?
C23 C22 H22 119.2 . . ?
C21 C22 H22 119.2 . . ?
C22 C23 C24 120.7(4) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C25 C24 C23 118.2(6) . . ?
C25 C24 C27 127.2(6) . . ?
C23 C24 C27 114.5(5) . . ?
C26 C25 C24 120.7(4) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C25 C26 C21 121.8(4) . . ?
C25 C26 H26 119.1 . . ?
C21 C26 H26 119.1 . . ?
C22' C21' C26' 118.5(6) . . ?
C22' C21' C7 124.0(7) . . ?
C26' C21' C7 117.3(6) . . ?
C23' C22' C21' 121.0(5) . . ?
C23' C22' H22' 119.5 . . ?
C21' C22' H22' 119.5 . . ?
C22' C23' C24' 120.9(5) . . ?
C22' C23' H23' 119.6 . . ?
C24' C23' H23' 119.6 . . ?
C23' C24' C25' 118.6(7) . . ?
C23' C24' C27 123.1(8) . . ?
C25' C24' C27 118.1(7) . . ?
C26' C25' C24' 120.6(5) . . ?
C26' C25' H25' 119.7 . . ?
C24' C25' H25' 119.7 . . ?
C25' C26' C21' 120.4(5) . . ?
C25' C26' H26' 119.8 . . ?
C21' C26' H26' 119.8 . . ?
O4 C27 C24' 114.9(3) . . ?
O4 C27 C28 119.31(18) . . ?
C24' C27 C28 125.7(4) . . ?
O4 C27 C24 126.1(3) . . ?
C24' C27 C24 12.4(5) . . ?
C28 C27 C24 114.5(3) . . ?
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 . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        26.43
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.045
