# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2010

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Liu, Shih-Yuan'
_publ_contact_author_email       lsy@uoregon.edu

_publ_section_title              
;
Pushing the limits of steric demand
around a biaryl axis: Synthesis of tetra-ortho-substituted
biaryl naphthalenes
;
loop_
_publ_author_name
'Shih-Yuan Lu'
A.Glass
S.Klonoski
L.Zakharov

# Attachment '- liu48.cif'

data_liu48
_database_code_depnum_ccdc_archive 'CCDC 778408'
#TrackingRef '- liu48.cif'

_audit_creation_method           SHELXLTL

_chemical_name_systematic        
;

?

;

_chemical_name_common            ?

_chemical_melting_point          ?

_chemical_formula_moiety         ?

_chemical_formula_sum            'C25 H28 O2 Si'

_chemical_formula_weight         388.56

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'
Si Si 0.0817 0.0704 '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                   7.3361(7)

_cell_length_b                   9.8727(9)

_cell_length_c                   15.9826(15)

_cell_angle_alpha                77.056(2)

_cell_angle_beta                 81.2040(10)

_cell_angle_gamma                74.336(2)

_cell_volume                     1080.98(18)

_cell_formula_units_Z            2

_cell_measurement_temperature    173(2)

_cell_measurement_reflns_used    7171

_cell_measurement_theta_min      2.32

_cell_measurement_theta_max      28.15

_exptl_crystal_description       block

_exptl_crystal_colour            colorless

_exptl_crystal_size_max          0.39

_exptl_crystal_size_mid          0.17

_exptl_crystal_size_min          0.12

_exptl_crystal_density_meas      ?

_exptl_crystal_density_diffrn    1.194

_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             416

_exptl_absorpt_coefficient_mu    0.126

_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.9526

_exptl_absorpt_correction_T_max  0.9851

_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;

?

;

_diffrn_ambient_temperature      173(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 CCD area detector'

_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean ?

_diffrn_standards_number         ?

_diffrn_standards_interval_count ?

_diffrn_standards_interval_time  ?

_diffrn_standards_decay_%        ?

_diffrn_reflns_number            12128

_diffrn_reflns_av_R_equivalents  0.0151

_diffrn_reflns_av_sigmaI/netI    0.0168

_diffrn_reflns_limit_h_min       -9

_diffrn_reflns_limit_h_max       9

_diffrn_reflns_limit_k_min       -12

_diffrn_reflns_limit_k_max       12

_diffrn_reflns_limit_l_min       -20

_diffrn_reflns_limit_l_max       20

_diffrn_reflns_theta_min         2.18

_diffrn_reflns_theta_max         27.00

_reflns_number_total             4706

_reflns_number_gt                4274

_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'

_computing_cell_refinement       'Bruker SAINT'

_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 F^2^ against ALL reflections. The weighted R-factor wR and

goodness of fit S are based on F^2^, conventional R-factors R are based

on F, with F set to zero for negative F^2^. The threshold expression of

F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is

not relevant to the choice of reflections for refinement. R-factors based

on F^2^ 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/[\s^2^(Fo^2^)+(0.0590P)^2^+0.2796P] where P=(Fo^2^+2Fc^2^)/3'

_atom_sites_solution_primary     direct

_atom_sites_solution_secondary   difmap

_atom_sites_solution_hydrogens   difmap

_refine_ls_hydrogen_treatment    refall

_refine_ls_extinction_method     none

_refine_ls_extinction_coef       ?

_refine_ls_number_reflns         4706

_refine_ls_number_parameters     365

_refine_ls_number_restraints     0

_refine_ls_R_factor_all          0.0402

_refine_ls_R_factor_gt           0.0369

_refine_ls_wR_factor_ref         0.1052

_refine_ls_wR_factor_gt          0.1016

_refine_ls_goodness_of_fit_ref   1.055

_refine_ls_restrained_S_all      1.055

_refine_ls_shift/su_max          0.001

_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

Si1 Si 0.42910(5) 1.02040(4) 0.17131(2) 0.02967(11) Uani 1 1 d . . .
O1 O 0.92915(13) 0.74430(9) 0.31493(6) 0.02772(19) Uani 1 1 d . . .
O2 O 0.74045(14) 0.67168(9) 0.45926(6) 0.0324(2) Uani 1 1 d . . .
C1 C 0.64807(17) 0.87059(12) 0.18765(8) 0.0262(2) Uani 1 1 d . . .
C2 C 0.68663(18) 0.73491(13) 0.14991(8) 0.0271(2) Uani 1 1 d . . .
C3 C 0.65357(16) 0.72599(12) 0.24654(7) 0.0243(2) Uani 1 1 d . . .
C4 C 0.84703(16) 0.64971(12) 0.28437(7) 0.0231(2) Uani 1 1 d . . .
C5 C 0.98186(17) 0.61589(12) 0.20530(8) 0.0257(2) Uani 1 1 d . . .
C6 C 0.89176(18) 0.66757(12) 0.12972(8) 0.0277(3) Uani 1 1 d . . .
C7 C 0.9944(2) 0.65103(15) 0.05060(9) 0.0376(3) Uani 1 1 d . . .
C8 C 1.1872(2) 0.58301(16) 0.04850(10) 0.0437(3) Uani 1 1 d . . .
C9 C 1.2768(2) 0.53297(16) 0.12383(11) 0.0407(3) Uani 1 1 d . . .
C10 C 1.17421(18) 0.54939(14) 0.20315(9) 0.0323(3) Uani 1 1 d . . .
C11 C 0.47500(18) 0.69571(15) 0.29868(9) 0.0322(3) Uani 1 1 d . . .
C12 C 0.82842(16) 0.51921(12) 0.35703(7) 0.0238(2) Uani 1 1 d . . .
C13 C 0.78978(17) 0.53426(13) 0.44274(8) 0.0267(2) Uani 1 1 d . . .
C14 C 0.79797(18) 0.41515(14) 0.51138(8) 0.0317(3) Uani 1 1 d . . .
C15 C 0.82937(18) 0.28122(14) 0.49446(9) 0.0333(3) Uani 1 1 d . . .
C16 C 0.84293(17) 0.26029(13) 0.40939(8) 0.0293(3) Uani 1 1 d . . .
C17 C 0.85324(19) 0.12291(14) 0.39208(10) 0.0365(3) Uani 1 1 d . . .
C18 C 0.8517(2) 0.10343(14) 0.31097(11) 0.0404(3) Uani 1 1 d . . .
C19 C 0.8377(2) 0.22255(15) 0.24226(10) 0.0369(3) Uani 1 1 d . . .
C20 C 0.83260(18) 0.35586(14) 0.25573(9) 0.0306(3) Uani 1 1 d . . .
C21 C 0.83914(16) 0.38046(12) 0.33949(8) 0.0258(2) Uani 1 1 d . . .
C22 C 0.6882(2) 0.69280(17) 0.54632(9) 0.0381(3) Uani 1 1 d . . .
C23 C 0.2261(2) 0.96432(17) 0.14183(11) 0.0407(3) Uani 1 1 d . . .
C24 C 0.4975(3) 1.15716(17) 0.07938(11) 0.0458(4) Uani 1 1 d . . .
C25 C 0.3582(2) 1.09868(19) 0.27086(11) 0.0424(3) Uani 1 1 d . . .
H1O H 0.868(3) 0.756(2) 0.3630(13) 0.056(5) Uiso 1 1 d . . .
H1 H 0.762(2) 0.9028(15) 0.1845(9) 0.026(3) Uiso 1 1 d . . .
H2 H 0.590(2) 0.7188(16) 0.1210(10) 0.034(4) Uiso 1 1 d . . .
H7 H 0.930(2) 0.6834(18) -0.0008(11) 0.043(4) Uiso 1 1 d . . .
H8 H 1.256(3) 0.5670(19) -0.0044(12) 0.052(5) Uiso 1 1 d . . .
H9 H 1.408(3) 0.4873(19) 0.1240(12) 0.050(5) Uiso 1 1 d . . .
H10 H 1.233(2) 0.5136(17) 0.2568(10) 0.035(4) Uiso 1 1 d . . .
H11A H 0.455(2) 0.7278(17) 0.3511(11) 0.040(4) Uiso 1 1 d . . .
H11B H 0.481(2) 0.5919(19) 0.3126(11) 0.041(4) Uiso 1 1 d . . .
H11C H 0.362(2) 0.7407(18) 0.2697(11) 0.038(4) Uiso 1 1 d . . .
H14 H 0.786(2) 0.4290(17) 0.5690(11) 0.040(4) Uiso 1 1 d . . .
H15 H 0.839(2) 0.2000(18) 0.5394(11) 0.044(4) Uiso 1 1 d . . .
H17 H 0.859(3) 0.045(2) 0.4380(12) 0.054(5) Uiso 1 1 d . . .
H18 H 0.855(3) 0.012(2) 0.2987(12) 0.054(5) Uiso 1 1 d . . .
H19 H 0.827(2) 0.2096(19) 0.1836(11) 0.046(4) Uiso 1 1 d . . .
H20 H 0.821(2) 0.4345(17) 0.2089(10) 0.033(4) Uiso 1 1 d . . .
H22A H 0.652(3) 0.795(2) 0.5419(11) 0.046(5) Uiso 1 1 d . . .
H22B H 0.580(2) 0.6521(18) 0.5698(11) 0.042(4) Uiso 1 1 d . . .
H22C H 0.797(2) 0.6544(18) 0.5792(11) 0.041(4) Uiso 1 1 d . . .
H23A H 0.143(3) 1.045(2) 0.1115(13) 0.064(6) Uiso 1 1 d . . .
H23B H 0.266(3) 0.893(2) 0.1035(14) 0.067(6) Uiso 1 1 d . . .
H23C H 0.153(3) 0.922(2) 0.1933(15) 0.071(6) Uiso 1 1 d . . .
H24A H 0.394(3) 1.248(2) 0.0713(14) 0.075(6) Uiso 1 1 d . . .
H24B H 0.527(3) 1.120(2) 0.0238(14) 0.070(6) Uiso 1 1 d . . .
H24C H 0.603(4) 1.184(3) 0.0848(15) 0.081(7) Uiso 1 1 d . . .
H25A H 0.461(3) 1.132(2) 0.2874(12) 0.061(6) Uiso 1 1 d . . .
H25B H 0.324(3) 1.028(2) 0.3187(14) 0.068(6) Uiso 1 1 d . . .
H25C H 0.253(3) 1.179(2) 0.2651(14) 0.070(6) Uiso 1 1 d . . .

loop_

_atom_site_aniso_label

_atom_site_aniso_U_11

_atom_site_aniso_U_22

_atom_site_aniso_U_33

_atom_site_aniso_U_23

_atom_site_aniso_U_13

_atom_site_aniso_U_12

Si1 0.03082(19) 0.02574(18) 0.02977(19) -0.00455(13) -0.00602(14) -0.00139(14)
O1 0.0342(5) 0.0239(4) 0.0293(4) -0.0053(3) -0.0051(4) -0.0131(4)
O2 0.0413(5) 0.0287(4) 0.0273(4) -0.0077(3) -0.0028(4) -0.0074(4)
C1 0.0275(6) 0.0226(6) 0.0262(6) -0.0016(4) -0.0022(4) -0.0053(4)
C2 0.0315(6) 0.0254(6) 0.0242(6) -0.0029(4) -0.0054(5) -0.0069(5)
C3 0.0256(5) 0.0226(5) 0.0246(5) -0.0020(4) -0.0036(4) -0.0069(4)
C4 0.0260(5) 0.0197(5) 0.0252(5) -0.0035(4) -0.0044(4) -0.0077(4)
C5 0.0286(6) 0.0200(5) 0.0302(6) -0.0051(4) -0.0004(5) -0.0098(4)
C6 0.0339(6) 0.0215(5) 0.0279(6) -0.0050(4) -0.0010(5) -0.0079(5)
C7 0.0476(8) 0.0333(7) 0.0305(7) -0.0078(5) 0.0017(6) -0.0091(6)
C8 0.0480(8) 0.0398(8) 0.0418(8) -0.0160(6) 0.0149(7) -0.0123(6)
C9 0.0309(7) 0.0350(7) 0.0563(9) -0.0164(6) 0.0078(6) -0.0085(6)
C10 0.0287(6) 0.0270(6) 0.0433(7) -0.0085(5) -0.0026(5) -0.0091(5)
C11 0.0264(6) 0.0357(7) 0.0324(7) 0.0016(5) -0.0033(5) -0.0103(5)
C12 0.0232(5) 0.0219(5) 0.0266(6) -0.0007(4) -0.0054(4) -0.0073(4)
C13 0.0250(5) 0.0254(6) 0.0295(6) -0.0036(5) -0.0046(4) -0.0063(4)
C14 0.0293(6) 0.0364(7) 0.0263(6) 0.0004(5) -0.0021(5) -0.0086(5)
C15 0.0287(6) 0.0295(6) 0.0351(7) 0.0076(5) -0.0024(5) -0.0079(5)
C16 0.0223(5) 0.0231(6) 0.0396(7) 0.0005(5) -0.0029(5) -0.0061(4)
C17 0.0300(6) 0.0219(6) 0.0539(9) 0.0015(6) -0.0030(6) -0.0077(5)
C18 0.0358(7) 0.0220(6) 0.0663(10) -0.0118(6) -0.0042(6) -0.0096(5)
C19 0.0372(7) 0.0306(7) 0.0486(8) -0.0133(6) -0.0059(6) -0.0118(5)
C20 0.0322(6) 0.0254(6) 0.0368(7) -0.0051(5) -0.0074(5) -0.0099(5)
C21 0.0217(5) 0.0214(5) 0.0341(6) -0.0022(5) -0.0048(4) -0.0066(4)
C22 0.0387(7) 0.0439(8) 0.0312(7) -0.0128(6) -0.0001(6) -0.0067(6)
C23 0.0352(7) 0.0401(8) 0.0465(8) -0.0109(7) -0.0132(6) -0.0015(6)
C24 0.0579(10) 0.0302(7) 0.0435(8) 0.0055(6) -0.0130(7) -0.0072(7)
C25 0.0330(7) 0.0518(9) 0.0445(8) -0.0215(7) -0.0030(6) -0.0042(7)

_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

Si1 C25 1.8655(15) . ?
Si1 C24 1.8669(16) . ?
Si1 C1 1.8731(12) . ?
Si1 C23 1.8769(15) . ?
O1 C4 1.4393(13) . ?
O1 H1O 0.84(2) . ?
O2 C13 1.3811(15) . ?
O2 C22 1.4318(16) . ?
C1 C3 1.5180(15) . ?
C1 C2 1.5307(17) . ?
C1 H1 0.964(14) . ?
C2 C6 1.4893(17) . ?
C2 C3 1.5125(16) . ?
C2 H2 0.966(16) . ?
C3 C11 1.5053(16) . ?
C3 C4 1.5583(16) . ?
C4 C5 1.5216(16) . ?
C4 C12 1.5503(15) . ?
C5 C10 1.3851(17) . ?
C5 C6 1.3937(17) . ?
C6 C7 1.3882(18) . ?
C7 C8 1.392(2) . ?
C7 H7 0.960(17) . ?
C8 C9 1.388(2) . ?
C8 H8 0.937(19) . ?
C9 C10 1.391(2) . ?
C9 H9 0.947(19) . ?
C10 H10 0.971(16) . ?
C11 H11A 0.937(17) . ?
C11 H11B 0.988(17) . ?
C11 H11C 0.963(17) . ?
C12 C13 1.3889(17) . ?
C12 C21 1.4382(16) . ?
C13 C14 1.4120(17) . ?
C14 C15 1.361(2) . ?
C14 H14 0.948(17) . ?
C15 C16 1.4052(19) . ?
C15 H15 0.944(17) . ?
C16 C17 1.4241(18) . ?
C16 C21 1.4334(16) . ?
C17 C18 1.355(2) . ?
C17 H17 0.936(19) . ?
C18 C19 1.411(2) . ?
C18 H18 0.962(19) . ?
C19 C20 1.3705(18) . ?
C19 H19 0.991(17) . ?
C20 C21 1.4229(18) . ?
C20 H20 0.945(16) . ?
C22 H22A 0.958(19) . ?
C22 H22B 0.974(18) . ?
C22 H22C 0.968(17) . ?
C23 H23A 0.94(2) . ?
C23 H23B 0.99(2) . ?
C23 H23C 0.99(2) . ?
C24 H24A 1.00(2) . ?
C24 H24B 1.01(2) . ?
C24 H24C 0.91(3) . ?
C25 H25A 0.99(2) . ?
C25 H25B 0.97(2) . ?
C25 H25C 0.94(2) . ?

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

C25 Si1 C24 109.70(8) . . ?
C25 Si1 C1 108.91(7) . . ?
C24 Si1 C1 106.01(7) . . ?
C25 Si1 C23 110.74(7) . . ?
C24 Si1 C23 107.99(8) . . ?
C1 Si1 C23 113.35(6) . . ?
C4 O1 H1O 105.9(13) . . ?
C13 O2 C22 119.40(10) . . ?
C3 C1 C2 59.49(7) . . ?
C3 C1 Si1 124.84(9) . . ?
C2 C1 Si1 123.17(9) . . ?
C3 C1 H1 113.5(8) . . ?
C2 C1 H1 111.6(8) . . ?
Si1 C1 H1 113.6(8) . . ?
C6 C2 C3 106.86(10) . . ?
C6 C2 C1 114.62(10) . . ?
C3 C2 C1 59.84(7) . . ?
C6 C2 H2 120.9(9) . . ?
C3 C2 H2 118.5(9) . . ?
C1 C2 H2 120.1(9) . . ?
C11 C3 C2 122.45(10) . . ?
C11 C3 C1 120.13(10) . . ?
C2 C3 C1 60.68(8) . . ?
C11 C3 C4 117.96(10) . . ?
C2 C3 C4 107.57(9) . . ?
C1 C3 C4 115.06(9) . . ?
O1 C4 C5 102.70(9) . . ?
O1 C4 C12 110.01(9) . . ?
C5 C4 C12 115.74(9) . . ?
O1 C4 C3 113.33(9) . . ?
C5 C4 C3 103.34(9) . . ?
C12 C4 C3 111.40(9) . . ?
C10 C5 C6 121.13(12) . . ?
C10 C5 C4 126.93(11) . . ?
C6 C5 C4 111.85(10) . . ?
C7 C6 C5 120.02(12) . . ?
C7 C6 C2 129.67(12) . . ?
C5 C6 C2 110.31(10) . . ?
C6 C7 C8 118.85(14) . . ?
C6 C7 H7 119.4(10) . . ?
C8 C7 H7 121.7(10) . . ?
C9 C8 C7 120.94(13) . . ?
C9 C8 H8 119.8(11) . . ?
C7 C8 H8 119.2(11) . . ?
C8 C9 C10 120.28(13) . . ?
C8 C9 H9 122.5(11) . . ?
C10 C9 H9 117.3(11) . . ?
C5 C10 C9 118.77(13) . . ?
C5 C10 H10 119.5(9) . . ?
C9 C10 H10 121.7(9) . . ?
C3 C11 H11A 111.2(10) . . ?
C3 C11 H11B 111.4(10) . . ?
H11A C11 H11B 107.3(14) . . ?
C3 C11 H11C 113.6(10) . . ?
H11A C11 H11C 106.8(14) . . ?
H11B C11 H11C 106.2(13) . . ?
C13 C12 C21 116.88(10) . . ?
C13 C12 C4 120.59(10) . . ?
C21 C12 C4 122.44(10) . . ?
O2 C13 C12 117.49(10) . . ?
O2 C13 C14 120.34(11) . . ?
C12 C13 C14 122.17(11) . . ?
C15 C14 C13 119.98(12) . . ?
C15 C14 H14 120.5(10) . . ?
C13 C14 H14 119.5(10) . . ?
C14 C15 C16 120.79(11) . . ?
C14 C15 H15 121.2(10) . . ?
C16 C15 H15 117.9(10) . . ?
C15 C16 C17 120.96(12) . . ?
C15 C16 C21 119.24(11) . . ?
C17 C16 C21 119.77(12) . . ?
C18 C17 C16 121.58(12) . . ?
C18 C17 H17 119.3(12) . . ?
C16 C17 H17 119.1(12) . . ?
C17 C18 C19 119.07(12) . . ?
C17 C18 H18 122.3(11) . . ?
C19 C18 H18 118.6(11) . . ?
C20 C19 C18 121.23(14) . . ?
C20 C19 H19 119.7(10) . . ?
C18 C19 H19 119.0(10) . . ?
C19 C20 C21 121.58(12) . . ?
C19 C20 H20 119.8(9) . . ?
C21 C20 H20 118.5(9) . . ?
C20 C21 C16 116.63(11) . . ?
C20 C21 C12 123.48(11) . . ?
C16 C21 C12 119.74(11) . . ?
O2 C22 H22A 104.8(11) . . ?
O2 C22 H22B 108.4(10) . . ?
H22A C22 H22B 110.4(14) . . ?
O2 C22 H22C 110.0(10) . . ?
H22A C22 H22C 108.3(14) . . ?
H22B C22 H22C 114.5(14) . . ?
Si1 C23 H23A 109.6(12) . . ?
Si1 C23 H23B 113.6(12) . . ?
H23A C23 H23B 106.1(17) . . ?
Si1 C23 H23C 111.7(13) . . ?
H23A C23 H23C 108.7(18) . . ?
H23B C23 H23C 106.9(17) . . ?
Si1 C24 H24A 111.5(13) . . ?
Si1 C24 H24B 111.5(12) . . ?
H24A C24 H24B 108.4(17) . . ?
Si1 C24 H24C 114.8(15) . . ?
H24A C24 H24C 105.9(19) . . ?
H24B C24 H24C 104.3(19) . . ?
Si1 C25 H25A 112.9(11) . . ?
Si1 C25 H25B 109.9(13) . . ?
H25A C25 H25B 107.7(17) . . ?
Si1 C25 H25C 112.7(13) . . ?
H25A C25 H25C 106.1(17) . . ?
H25B C25 H25C 107.3(18) . . ?

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

C25 Si1 C1 C3 71.56(12) . . . . ?
C24 Si1 C1 C3 -170.47(11) . . . . ?
C23 Si1 C1 C3 -52.19(12) . . . . ?
C25 Si1 C1 C2 145.06(10) . . . . ?
C24 Si1 C1 C2 -96.97(11) . . . . ?
C23 Si1 C1 C2 21.31(12) . . . . ?
C3 C1 C2 C6 -95.89(11) . . . . ?
Si1 C1 C2 C6 150.10(9) . . . . ?
Si1 C1 C2 C3 -114.01(10) . . . . ?
C6 C2 C3 C11 -141.92(11) . . . . ?
C1 C2 C3 C11 108.97(13) . . . . ?
C6 C2 C3 C1 109.11(11) . . . . ?
C6 C2 C3 C4 -0.26(12) . . . . ?
C1 C2 C3 C4 -109.37(10) . . . . ?
C2 C1 C3 C11 -112.68(12) . . . . ?
Si1 C1 C3 C11 -1.35(16) . . . . ?
Si1 C1 C3 C2 111.32(11) . . . . ?
C2 C1 C3 C4 96.87(11) . . . . ?
Si1 C1 C3 C4 -151.81(9) . . . . ?
C11 C3 C4 O1 -107.12(12) . . . . ?
C2 C3 C4 O1 109.23(10) . . . . ?
C1 C3 C4 O1 44.00(13) . . . . ?
C11 C3 C4 C5 142.49(11) . . . . ?
C2 C3 C4 C5 -1.16(11) . . . . ?
C1 C3 C4 C5 -66.39(11) . . . . ?
C11 C3 C4 C12 17.58(14) . . . . ?
C2 C3 C4 C12 -126.07(10) . . . . ?
C1 C3 C4 C12 168.70(9) . . . . ?
O1 C4 C5 C10 60.91(14) . . . . ?
C12 C4 C5 C10 -58.96(15) . . . . ?
C3 C4 C5 C10 178.99(11) . . . . ?
O1 C4 C5 C6 -115.74(10) . . . . ?
C12 C4 C5 C6 124.39(11) . . . . ?
C3 C4 C5 C6 2.34(12) . . . . ?
C10 C5 C6 C7 0.90(18) . . . . ?
C4 C5 C6 C7 177.77(11) . . . . ?
C10 C5 C6 C2 -179.52(10) . . . . ?
C4 C5 C6 C2 -2.64(13) . . . . ?
C3 C2 C6 C7 -178.70(12) . . . . ?
C1 C2 C6 C7 -114.71(14) . . . . ?
C3 C2 C6 C5 1.77(13) . . . . ?
C1 C2 C6 C5 65.75(13) . . . . ?
C5 C6 C7 C8 -0.3(2) . . . . ?
C2 C6 C7 C8 -179.77(13) . . . . ?
C6 C7 C8 C9 -0.4(2) . . . . ?
C7 C8 C9 C10 0.4(2) . . . . ?
C6 C5 C10 C9 -0.85(18) . . . . ?
C4 C5 C10 C9 -177.23(11) . . . . ?
C8 C9 C10 C5 0.2(2) . . . . ?
O1 C4 C12 C13 33.67(14) . . . . ?
C5 C4 C12 C13 149.47(11) . . . . ?
C3 C4 C12 C13 -92.87(12) . . . . ?
O1 C4 C12 C21 -149.91(10) . . . . ?
C5 C4 C12 C21 -34.10(15) . . . . ?
C3 C4 C12 C21 83.55(13) . . . . ?
C22 O2 C13 C12 176.24(11) . . . . ?
C22 O2 C13 C14 -3.17(17) . . . . ?
C21 C12 C13 O2 -166.99(10) . . . . ?
C4 C12 C13 O2 9.63(16) . . . . ?
C21 C12 C13 C14 12.41(17) . . . . ?
C4 C12 C13 C14 -170.97(11) . . . . ?
O2 C13 C14 C15 173.93(11) . . . . ?
C12 C13 C14 C15 -5.45(19) . . . . ?
C13 C14 C15 C16 -3.74(19) . . . . ?
C14 C15 C16 C17 -172.51(12) . . . . ?
C14 C15 C16 C21 5.16(18) . . . . ?
C15 C16 C17 C18 174.87(13) . . . . ?
C21 C16 C17 C18 -2.78(19) . . . . ?
C16 C17 C18 C19 -0.6(2) . . . . ?
C17 C18 C19 C20 2.4(2) . . . . ?
C18 C19 C20 C21 -0.7(2) . . . . ?
C19 C20 C21 C16 -2.62(18) . . . . ?
C19 C20 C21 C12 -178.05(12) . . . . ?
C15 C16 C21 C20 -173.41(11) . . . . ?
C17 C16 C21 C20 4.29(17) . . . . ?
C15 C16 C21 C12 2.20(17) . . . . ?
C17 C16 C21 C12 179.90(11) . . . . ?
C13 C12 C21 C20 164.66(11) . . . . ?
C4 C12 C21 C20 -11.89(17) . . . . ?
C13 C12 C21 C16 -10.63(16) . . . . ?
C4 C12 C21 C16 172.82(10) . . . . ?

loop_

_geom_hbond_atom_site_label_D

_geom_hbond_atom_site_label_H

_geom_hbond_atom_site_label_A

_geom_hbond_distance_DH

_geom_hbond_distance_HA

_geom_hbond_distance_DA

_geom_hbond_angle_DHA

_geom_hbond_site_symmetry_A

O1 H1O O2 0.84(2) 1.83(2) 2.5632(13) 144.6(18) .

_diffrn_measured_fraction_theta_max 0.991

_diffrn_reflns_theta_full        27.00

_diffrn_measured_fraction_theta_full 0.991

_refine_diff_density_max         0.350

_refine_diff_density_min         -0.174

_refine_diff_density_rms         0.041

# Attachment '- liu66.cif'

data_liu66
_database_code_depnum_ccdc_archive 'CCDC 778409'
#TrackingRef '- liu66.cif'

_audit_creation_method           SHELXLTL

_chemical_name_systematic        
;

?

;

_chemical_name_common            ?

_chemical_melting_point          ?

_chemical_formula_moiety         ?

_chemical_formula_sum            'C28 H36'

_chemical_formula_weight         372.57

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   P2(1)/n

loop_

_symmetry_equiv_pos_as_xyz

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

_cell_length_a                   16.297(4)

_cell_length_b                   9.649(2)

_cell_length_c                   29.806(7)

_cell_angle_alpha                90.00

_cell_angle_beta                 95.118(4)

_cell_angle_gamma                90.00

_cell_volume                     4668(2)

_cell_formula_units_Z            8

_cell_measurement_temperature    173(2)

_cell_measurement_reflns_used    2827

_cell_measurement_theta_min      2.31

_cell_measurement_theta_max      19.56

_exptl_crystal_description       plate

_exptl_crystal_colour            colorless

_exptl_crystal_size_max          0.45

_exptl_crystal_size_mid          0.41

_exptl_crystal_size_min          0.02

_exptl_crystal_density_meas      ?

_exptl_crystal_density_diffrn    1.060

_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             1632

_exptl_absorpt_coefficient_mu    0.059

_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.9739

_exptl_absorpt_correction_T_max  0.9988

_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;

?

;

_diffrn_ambient_temperature      173(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 CCD area detector'

_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean ?

_diffrn_standards_number         ?

_diffrn_standards_interval_count ?

_diffrn_standards_interval_time  ?

_diffrn_standards_decay_%        ?

_diffrn_reflns_number            38119

_diffrn_reflns_av_R_equivalents  0.0934

_diffrn_reflns_av_sigmaI/netI    0.0741

_diffrn_reflns_limit_h_min       -18

_diffrn_reflns_limit_h_max       18

_diffrn_reflns_limit_k_min       -11

_diffrn_reflns_limit_k_max       11

_diffrn_reflns_limit_l_min       -34

_diffrn_reflns_limit_l_max       34

_diffrn_reflns_theta_min         1.37

_diffrn_reflns_theta_max         24.00

_reflns_number_total             7311

_reflns_number_gt                4608

_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'

_computing_cell_refinement       'Bruker SAINT'

_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 F^2^ against ALL reflections. The weighted R-factor wR and

goodness of fit S are based on F^2^, conventional R-factors R are based

on F, with F set to zero for negative F^2^. The threshold expression of

F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is

not relevant to the choice of reflections for refinement. R-factors based

on F^2^ 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/[\s^2^(Fo^2^)+(0.1008P)^2^+1.4422P] where P=(Fo^2^+2Fc^2^)/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         7311

_refine_ls_number_parameters     511

_refine_ls_number_restraints     0

_refine_ls_R_factor_all          0.1209

_refine_ls_R_factor_gt           0.0687

_refine_ls_wR_factor_ref         0.2024

_refine_ls_wR_factor_gt          0.1617

_refine_ls_goodness_of_fit_ref   1.004

_refine_ls_restrained_S_all      1.004

_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 -0.10869(19) 0.0354(3) 0.80378(10) 0.0248(7) Uani 1 1 d . . .
C2 C -0.0752(2) -0.0653(3) 0.83299(10) 0.0287(8) Uani 1 1 d . . .
C3 C -0.1290(2) -0.1553(3) 0.85446(11) 0.0351(8) Uani 1 1 d . . .
H3A H -0.1060 -0.2236 0.8748 0.042 Uiso 1 1 calc R . .
C4 C -0.2121(2) -0.1460(3) 0.84666(12) 0.0386(9) Uani 1 1 d . . .
H4A H -0.2461 -0.2075 0.8616 0.046 Uiso 1 1 calc R . .
C5 C -0.2488(2) -0.0457(3) 0.81648(11) 0.0336(8) Uani 1 1 d . . .
C6 C -0.1958(2) 0.0474(3) 0.79524(10) 0.0289(8) Uani 1 1 d . . .
C7 C -0.2342(2) 0.1496(3) 0.76587(11) 0.0342(8) Uani 1 1 d . . .
H7A H -0.2007 0.2140 0.7517 0.041 Uiso 1 1 calc R . .
C8 C -0.3180(2) 0.1574(4) 0.75761(12) 0.0441(10) Uani 1 1 d . . .
H8A H -0.3418 0.2268 0.7379 0.053 Uiso 1 1 calc R . .
C9 C -0.3693(2) 0.0632(4) 0.77803(13) 0.0487(10) Uani 1 1 d . . .
H9A H -0.4274 0.0683 0.7717 0.058 Uiso 1 1 calc R . .
C10 C -0.3353(2) -0.0353(4) 0.80686(13) 0.0445(10) Uani 1 1 d . . .
H10A H -0.3702 -0.0980 0.8207 0.053 Uiso 1 1 calc R . .
C11 C 0.0169(2) -0.0853(3) 0.84319(11) 0.0322(8) Uani 1 1 d . . .
H11A H 0.0451 -0.0094 0.8277 0.039 Uiso 1 1 calc R . .
C12 C 0.0450(3) -0.2228(4) 0.82435(15) 0.0628(12) Uani 1 1 d . . .
H12A H 0.0275 -0.2278 0.7921 0.094 Uiso 1 1 calc R . .
H12B H 0.0203 -0.2996 0.8400 0.094 Uiso 1 1 calc R . .
H12C H 0.1051 -0.2293 0.8289 0.094 Uiso 1 1 calc R . .
C13 C 0.0435(2) -0.0744(5) 0.89359(13) 0.0552(11) Uani 1 1 d . . .
H13A H 0.0252 0.0145 0.9050 0.083 Uiso 1 1 calc R . .
H13B H 0.1037 -0.0804 0.8984 0.083 Uiso 1 1 calc R . .
H13C H 0.0188 -0.1503 0.9096 0.083 Uiso 1 1 calc R . .
C14 C -0.05330(19) 0.1328(3) 0.78086(10) 0.0256(7) Uani 1 1 d . . .
C15 C -0.0272(2) 0.1008(3) 0.73826(10) 0.0303(8) Uani 1 1 d . . .
C16 C 0.0288(2) 0.1894(3) 0.71982(11) 0.0335(8) Uani 1 1 d . . .
H16A H 0.0456 0.1683 0.6909 0.040 Uiso 1 1 calc R . .
C17 C 0.0610(2) 0.3067(3) 0.74193(11) 0.0311(8) Uani 1 1 d . . .
C18 C 0.0320(2) 0.3394(3) 0.78302(11) 0.0306(8) Uani 1 1 d . . .
H18A H 0.0515 0.4211 0.7982 0.037 Uiso 1 1 calc R . .
C19 C -0.02480(19) 0.2563(3) 0.80265(10) 0.0265(7) Uani 1 1 d . . .
C20 C -0.0593(2) -0.0259(3) 0.71169(12) 0.0399(9) Uani 1 1 d . . .
H20A H -0.0866 -0.0875 0.7329 0.048 Uiso 1 1 calc R . .
C21 C -0.1245(3) 0.0158(5) 0.67399(15) 0.0721(14) Uani 1 1 d . . .
H21A H -0.1445 -0.0671 0.6574 0.108 Uiso 1 1 calc R . .
H21B H -0.1002 0.0798 0.6533 0.108 Uiso 1 1 calc R . .
H21C H -0.1706 0.0613 0.6870 0.108 Uiso 1 1 calc R . .
C22 C 0.0086(3) -0.1098(4) 0.69244(15) 0.0629(12) Uani 1 1 d . . .
H22A H 0.0505 -0.1347 0.7167 0.094 Uiso 1 1 calc R . .
H22B H 0.0339 -0.0544 0.6698 0.094 Uiso 1 1 calc R . .
H22C H -0.0150 -0.1944 0.6784 0.094 Uiso 1 1 calc R . .
C23 C 0.1277(2) 0.3905(3) 0.72141(12) 0.0368(9) Uani 1 1 d . . .
H23A H 0.1165 0.3844 0.6879 0.044 Uiso 1 1 calc R . .
C24 C 0.1286(3) 0.5420(4) 0.73367(15) 0.0660(13) Uani 1 1 d . . .
H24A H 0.1729 0.5888 0.7194 0.099 Uiso 1 1 calc R . .
H24B H 0.1378 0.5518 0.7665 0.099 Uiso 1 1 calc R . .
H24C H 0.0756 0.5839 0.7231 0.099 Uiso 1 1 calc R . .
C25 C 0.2112(3) 0.3249(6) 0.7337(2) 0.095(2) Uani 1 1 d . . .
H25A H 0.2538 0.3789 0.7203 0.143 Uiso 1 1 calc R . .
H25B H 0.2112 0.2298 0.7221 0.143 Uiso 1 1 calc R . .
H25C H 0.2227 0.3236 0.7665 0.143 Uiso 1 1 calc R . .
C26 C -0.0566(2) 0.3015(3) 0.84698(11) 0.0315(8) Uani 1 1 d . . .
H26A H -0.0824 0.2187 0.8602 0.038 Uiso 1 1 calc R . .
C27 C 0.0110(2) 0.3538(4) 0.88156(12) 0.0451(10) Uani 1 1 d . . .
H27A H 0.0537 0.2827 0.8867 0.068 Uiso 1 1 calc R . .
H27B H -0.0126 0.3740 0.9099 0.068 Uiso 1 1 calc R . .
H27C H 0.0353 0.4384 0.8703 0.068 Uiso 1 1 calc R . .
C28 C -0.1235(2) 0.4124(4) 0.83896(12) 0.0482(10) Uani 1 1 d . . .
H28A H -0.1667 0.3787 0.8166 0.072 Uiso 1 1 calc R . .
H28B H -0.0993 0.4972 0.8278 0.072 Uiso 1 1 calc R . .
H28C H -0.1474 0.4321 0.8673 0.072 Uiso 1 1 calc R . .
C1' C 0.72366(19) -0.1597(3) -0.00875(10) 0.0266(7) Uani 1 1 d . . .
C2' C 0.6573(2) -0.2352(3) -0.02791(11) 0.0315(8) Uani 1 1 d . . .
C3' C 0.6724(2) -0.3618(3) -0.05003(11) 0.0387(9) Uani 1 1 d . . .
H3'A H 0.6269 -0.4136 -0.0632 0.046 Uiso 1 1 calc R . .
C4' C 0.7490(2) -0.4110(3) -0.05302(11) 0.0392(9) Uani 1 1 d . . .
H4'A H 0.7563 -0.4957 -0.0684 0.047 Uiso 1 1 calc R . .
C5' C 0.8187(2) -0.3387(3) -0.03371(10) 0.0312(8) Uani 1 1 d . . .
C6' C 0.80603(19) -0.2104(3) -0.01126(10) 0.0269(8) Uani 1 1 d . . .
C7' C 0.8766(2) -0.1385(3) 0.00768(11) 0.0326(8) Uani 1 1 d . . .
H7'A H 0.8698 -0.0531 0.0227 0.039 Uiso 1 1 calc R . .
C8' C 0.9543(2) -0.1893(4) 0.00481(12) 0.0412(9) Uani 1 1 d . . .
H8'A H 1.0006 -0.1385 0.0175 0.049 Uiso 1 1 calc R . .
C9' C 0.9658(2) -0.3164(4) -0.01690(12) 0.0468(10) Uani 1 1 d . . .
H9'A H 1.0198 -0.3519 -0.0186 0.056 Uiso 1 1 calc R . .
C10' C 0.8998(2) -0.3881(4) -0.03542(12) 0.0416(9) Uani 1 1 d . . .
H10B H 0.9084 -0.4739 -0.0499 0.050 Uiso 1 1 calc R . .
C11' C 0.5686(2) -0.1864(4) -0.02705(13) 0.0448(10) Uani 1 1 d . . .
H11B H 0.5689 -0.0985 -0.0093 0.054 Uiso 1 1 calc R . .
C12' C 0.5169(2) -0.2931(4) -0.00412(15) 0.0599(12) Uani 1 1 d . . .
H12D H 0.5423 -0.3117 0.0263 0.090 Uiso 1 1 calc R . .
H12E H 0.5142 -0.3792 -0.0216 0.090 Uiso 1 1 calc R . .
H12F H 0.4611 -0.2568 -0.0024 0.090 Uiso 1 1 calc R . .
C13' C 0.5302(2) -0.1555(4) -0.07506(16) 0.0651(13) Uani 1 1 d . . .
H13D H 0.5641 -0.0871 -0.0892 0.098 Uiso 1 1 calc R . .
H13E H 0.4744 -0.1186 -0.0737 0.098 Uiso 1 1 calc R . .
H13F H 0.5276 -0.2411 -0.0928 0.098 Uiso 1 1 calc R . .
C14' C 0.71436(18) -0.0226(3) 0.01464(11) 0.0268(7) Uani 1 1 d . . .
C15' C 0.71810(19) 0.1020(3) -0.01041(11) 0.0297(8) Uani 1 1 d . B .
C16' C 0.71971(15) 0.2274(2) 0.01296(9) 0.0390(9) Uani 1 1 d . . .
H16B H 0.7225 0.3112 -0.0036 0.047 Uiso 1 1 calc R A 1
C18' C 0.71092(15) 0.1123(2) 0.08284(9) 0.0392(9) Uani 1 1 d R . .
H18B H 0.7076 0.1159 0.1145 0.047 Uiso 1 1 calc R A 1
C19' C 0.70924(19) -0.0166(3) 0.06132(11) 0.0303(8) Uani 1 1 d . B .
C20' C 0.7222(2) 0.1014(3) -0.06116(11) 0.0350(8) Uani 1 1 d . . .
H20B H 0.7133 0.0038 -0.0718 0.042 Uiso 1 1 calc R B .
C21' C 0.8076(2) 0.1464(4) -0.07333(13) 0.0528(11) Uani 1 1 d . B .
H21D H 0.8498 0.0879 -0.0573 0.079 Uiso 1 1 calc R . .
H21E H 0.8171 0.2434 -0.0646 0.079 Uiso 1 1 calc R . .
H21F H 0.8105 0.1368 -0.1059 0.079 Uiso 1 1 calc R . .
C22' C 0.6547(3) 0.1909(4) -0.08572(13) 0.0538(11) Uani 1 1 d . B .
H22D H 0.6007 0.1606 -0.0774 0.081 Uiso 1 1 calc R . .
H22E H 0.6567 0.1811 -0.1183 0.081 Uiso 1 1 calc R . .
H22F H 0.6635 0.2882 -0.0772 0.081 Uiso 1 1 calc R . .
C17' C 0.7174(2) 0.2351(3) 0.05919(13) 0.0395(9) Uani 0.50 1 d P B 1
C23' C 0.7235(3) 0.3753(4) 0.08293(18) 0.0758(16) Uani 0.50 1 d P B 1
H23B H 0.7342 0.3437 0.1149 0.091 Uiso 0.50 1 calc PR B 1
C25' C 0.6517(5) 0.4477(10) 0.0860(5) 0.079(4) Uani 0.50 1 d P B 1
H25D H 0.6639 0.5351 0.1020 0.118 Uiso 0.50 1 calc PR B 1
H25E H 0.6139 0.3924 0.1025 0.118 Uiso 0.50 1 calc PR B 1
H25F H 0.6261 0.4673 0.0556 0.118 Uiso 0.50 1 calc PR B 1
C17A C 0.7174(2) 0.2351(3) 0.05919(13) 0.0395(9) Uani 0.50 1 d P B 2
C23A C 0.7235(3) 0.3753(4) 0.08293(18) 0.0758(16) Uani 0.50 1 d P B 2
H23C H 0.6874 0.4294 0.0604 0.091 Uiso 0.50 1 calc PR B 2
C25A C 0.6799(8) 0.3965(10) 0.1198(4) 0.079(4) Uani 0.50 1 d P B 2
H25G H 0.6901 0.4906 0.1314 0.118 Uiso 0.50 1 calc PR B 2
H25H H 0.6975 0.3292 0.1434 0.118 Uiso 0.50 1 calc PR B 2
H25I H 0.6209 0.3848 0.1110 0.118 Uiso 0.50 1 calc PR B 2
C24' C 0.8022(3) 0.4483(4) 0.07752(15) 0.0611(12) Uani 1 1 d . . .
H24D H 0.8026 0.5373 0.0934 0.092 Uiso 1 1 calc R B 1
H24E H 0.8074 0.4646 0.0454 0.092 Uiso 1 1 calc R B 1
H24F H 0.8484 0.3914 0.0901 0.092 Uiso 1 1 calc R B 1
C26' C 0.7019(2) -0.1463(3) 0.08969(11) 0.0385(9) Uani 1 1 d . . .
H26B H 0.7058 -0.2281 0.0694 0.046 Uiso 1 1 calc R B .
C27' C 0.7715(3) -0.1591(4) 0.12777(14) 0.0569(11) Uani 1 1 d . B .
H27D H 0.8249 -0.1542 0.1151 0.085 Uiso 1 1 calc R . .
H27E H 0.7667 -0.2479 0.1432 0.085 Uiso 1 1 calc R . .
H27F H 0.7673 -0.0831 0.1493 0.085 Uiso 1 1 calc R . .
C28' C 0.6181(2) -0.1537(4) 0.10946(14) 0.0524(11) Uani 1 1 d . B .
H28D H 0.5738 -0.1449 0.0851 0.079 Uiso 1 1 calc R . .
H28E H 0.6140 -0.0780 0.1311 0.079 Uiso 1 1 calc R . .
H28F H 0.6131 -0.2427 0.1248 0.079 Uiso 1 1 calc R . .

loop_

_atom_site_aniso_label

_atom_site_aniso_U_11

_atom_site_aniso_U_22

_atom_site_aniso_U_33

_atom_site_aniso_U_23

_atom_site_aniso_U_13

_atom_site_aniso_U_12

C1 0.0310(19) 0.0194(16) 0.0243(18) -0.0034(13) 0.0049(14) -0.0018(14)
C2 0.038(2) 0.0228(17) 0.0252(18) -0.0028(14) 0.0024(15) -0.0040(15)
C3 0.049(2) 0.0252(18) 0.031(2) 0.0054(15) 0.0024(17) -0.0027(16)
C4 0.046(2) 0.033(2) 0.038(2) -0.0001(16) 0.0089(18) -0.0125(17)
C5 0.040(2) 0.0290(18) 0.032(2) -0.0051(15) 0.0044(16) -0.0048(16)
C6 0.037(2) 0.0218(17) 0.0272(19) -0.0058(14) 0.0013(15) -0.0006(15)
C7 0.037(2) 0.0314(19) 0.033(2) -0.0052(15) 0.0002(16) 0.0029(16)
C8 0.047(2) 0.042(2) 0.042(2) -0.0053(18) -0.0026(19) 0.0078(19)
C9 0.033(2) 0.053(2) 0.058(3) -0.015(2) -0.006(2) 0.0050(19)
C10 0.033(2) 0.047(2) 0.054(3) -0.012(2) 0.0060(19) -0.0108(18)
C11 0.036(2) 0.0273(18) 0.033(2) 0.0052(15) 0.0002(16) 0.0006(15)
C12 0.054(3) 0.056(3) 0.076(3) -0.015(2) -0.005(2) 0.017(2)
C13 0.047(2) 0.071(3) 0.045(2) 0.004(2) -0.009(2) 0.000(2)
C14 0.0282(18) 0.0217(16) 0.0261(18) 0.0046(14) -0.0011(14) 0.0037(14)
C15 0.042(2) 0.0233(17) 0.0257(18) 0.0019(14) 0.0031(16) 0.0025(15)
C16 0.047(2) 0.0285(18) 0.0260(19) 0.0020(15) 0.0101(16) 0.0031(17)
C17 0.035(2) 0.0239(17) 0.035(2) 0.0075(15) 0.0061(16) 0.0011(15)
C18 0.037(2) 0.0220(17) 0.033(2) -0.0006(14) 0.0092(16) -0.0026(15)
C19 0.0297(18) 0.0217(16) 0.0280(18) 0.0002(14) 0.0021(15) 0.0016(14)
C20 0.060(2) 0.0281(19) 0.033(2) -0.0051(16) 0.0111(18) -0.0054(17)
C21 0.090(4) 0.065(3) 0.058(3) -0.026(2) -0.012(3) -0.003(3)
C22 0.088(3) 0.035(2) 0.069(3) -0.015(2) 0.025(3) 0.004(2)
C23 0.039(2) 0.0335(19) 0.040(2) 0.0032(16) 0.0124(17) -0.0019(16)
C24 0.083(3) 0.045(2) 0.076(3) -0.005(2) 0.039(3) -0.023(2)
C25 0.046(3) 0.109(4) 0.135(5) 0.064(4) 0.031(3) 0.010(3)
C26 0.039(2) 0.0251(17) 0.0313(19) -0.0043(15) 0.0085(16) -0.0057(15)
C27 0.048(2) 0.049(2) 0.037(2) -0.0064(18) 0.0000(18) 0.0073(19)
C28 0.045(2) 0.058(2) 0.042(2) -0.0185(19) 0.0044(19) 0.013(2)
C1' 0.0341(19) 0.0191(16) 0.0266(18) 0.0005(13) 0.0031(15) 0.0020(14)
C2' 0.037(2) 0.0228(17) 0.035(2) -0.0018(15) 0.0046(16) -0.0026(15)
C3' 0.053(2) 0.0239(18) 0.039(2) -0.0029(16) 0.0005(18) -0.0088(17)
C4' 0.061(3) 0.0226(18) 0.035(2) -0.0035(15) 0.0082(19) 0.0021(18)
C5' 0.046(2) 0.0240(17) 0.0244(18) 0.0021(14) 0.0085(16) 0.0057(16)
C6' 0.0338(19) 0.0240(17) 0.0230(18) 0.0069(14) 0.0030(15) 0.0049(14)
C7' 0.034(2) 0.0304(18) 0.033(2) -0.0011(15) 0.0002(16) 0.0035(16)
C8' 0.037(2) 0.047(2) 0.039(2) 0.0022(18) -0.0004(17) 0.0056(18)
C9' 0.044(2) 0.056(3) 0.041(2) 0.013(2) 0.0106(19) 0.023(2)
C10' 0.057(3) 0.031(2) 0.038(2) 0.0007(17) 0.012(2) 0.0166(19)
C11' 0.030(2) 0.037(2) 0.066(3) -0.0094(19) 0.0000(19) -0.0036(17)
C12' 0.042(2) 0.066(3) 0.073(3) -0.006(2) 0.012(2) -0.017(2)
C13' 0.042(2) 0.054(3) 0.095(4) 0.011(2) -0.016(2) -0.002(2)
C14' 0.0244(17) 0.0212(17) 0.035(2) -0.0028(14) 0.0050(15) 0.0019(14)
C15' 0.0269(18) 0.0238(17) 0.040(2) -0.0010(15) 0.0089(15) -0.0006(14)
C16' 0.039(2) 0.0223(18) 0.058(3) -0.0025(17) 0.0163(19) -0.0025(15)
C18' 0.037(2) 0.042(2) 0.040(2) -0.0148(18) 0.0100(17) -0.0024(17)
C19' 0.0278(18) 0.0279(18) 0.036(2) -0.0042(15) 0.0064(15) 0.0026(14)
C20' 0.039(2) 0.0277(18) 0.039(2) 0.0016(16) 0.0056(17) -0.0016(16)
C21' 0.061(3) 0.052(2) 0.048(2) -0.0007(19) 0.019(2) -0.013(2)
C22' 0.071(3) 0.037(2) 0.052(3) 0.0076(19) -0.002(2) 0.005(2)
C17' 0.035(2) 0.0286(19) 0.057(3) -0.0162(18) 0.0189(18) -0.0048(16)
C23' 0.074(3) 0.045(3) 0.116(4) -0.047(3) 0.049(3) -0.024(2)
C25' 0.033(5) 0.048(6) 0.156(12) -0.058(7) 0.010(7) -0.003(4)
C17A 0.035(2) 0.0286(19) 0.057(3) -0.0162(18) 0.0189(18) -0.0048(16)
C23A 0.074(3) 0.045(3) 0.116(4) -0.047(3) 0.049(3) -0.024(2)
C25A 0.122(10) 0.045(6) 0.078(8) -0.034(5) 0.056(7) -0.020(6)
C24' 0.062(3) 0.043(2) 0.078(3) -0.020(2) 0.006(2) -0.016(2)
C26' 0.052(2) 0.0325(19) 0.032(2) -0.0033(16) 0.0090(18) 0.0047(17)
C27' 0.060(3) 0.057(3) 0.053(3) 0.007(2) 0.002(2) 0.011(2)
C28' 0.060(3) 0.044(2) 0.056(3) 0.0033(19) 0.018(2) -0.003(2)

_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 C2 1.384(4) . ?
C1 C6 1.425(4) . ?
C1 C14 1.508(4) . ?
C2 C3 1.425(4) . ?
C2 C11 1.517(5) . ?
C3 C4 1.356(5) . ?
C3 H3A 0.9500 . ?
C4 C5 1.417(5) . ?
C4 H4A 0.9500 . ?
C5 C10 1.416(5) . ?
C5 C6 1.432(5) . ?
C6 C7 1.426(5) . ?
C7 C8 1.368(5) . ?
C7 H7A 0.9500 . ?
C8 C9 1.409(5) . ?
C8 H8A 0.9500 . ?
C9 C10 1.365(5) . ?
C9 H9A 0.9500 . ?
C10 H10A 0.9500 . ?
C11 C12 1.526(5) . ?
C11 C13 1.530(5) . ?
C11 H11A 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.408(4) . ?
C14 C19 1.416(4) . ?
C15 C16 1.398(4) . ?
C15 C20 1.524(4) . ?
C16 C17 1.389(4) . ?
C16 H16A 0.9500 . ?
C17 C18 1.388(4) . ?
C17 C23 1.526(4) . ?
C18 C19 1.393(4) . ?
C18 H18A 0.9500 . ?
C19 C26 1.525(4) . ?
C20 C22 1.524(5) . ?
C20 C21 1.530(6) . ?
C20 H20A 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.506(5) . ?
C23 C25 1.517(5) . ?
C23 H23A 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.526(5) . ?
C26 C28 1.531(5) . ?
C26 H26A 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C1' C2' 1.384(4) . ?
C1' C6' 1.437(4) . ?
C1' C14' 1.510(4) . ?
C2' C3' 1.421(4) . ?
C2' C11' 1.522(5) . ?
C3' C4' 1.345(5) . ?
C3' H3'A 0.9500 . ?
C4' C5' 1.410(5) . ?
C4' H4'A 0.9500 . ?
C5' C10' 1.411(5) . ?
C5' C6' 1.431(4) . ?
C6' C7' 1.416(4) . ?
C7' C8' 1.367(4) . ?
C7' H7'A 0.9500 . ?
C8' C9' 1.407(5) . ?
C8' H8'A 0.9500 . ?
C9' C10' 1.354(5) . ?
C9' H9'A 0.9500 . ?
C10' H10B 0.9500 . ?
C11' C12' 1.529(5) . ?
C11' C13' 1.539(6) . ?
C11' H11B 1.0000 . ?
C12' H12D 0.9800 . ?
C12' H12E 0.9800 . ?
C12' H12F 0.9800 . ?
C13' H13D 0.9800 . ?
C13' H13E 0.9800 . ?
C13' H13F 0.9800 . ?
C14' C19' 1.402(5) . ?
C14' C15' 1.419(4) . ?
C15' C16' 1.396(4) . ?
C15' C20' 1.520(5) . ?
C16' C17' 1.384(4) . ?
C16' H16B 0.9500 . ?
C18' C17' 1.387(4) . ?
C18' C19' 1.399(4) . ?
C18' H18B 0.9500 . ?
C19' C26' 1.521(5) . ?
C20' C21' 1.531(5) . ?
C20' C22' 1.532(5) . ?
C20' H20B 1.0000 . ?
C21' H21D 0.9800 . ?
C21' H21E 0.9800 . ?
C21' H21F 0.9800 . ?
C22' H22D 0.9800 . ?
C22' H22E 0.9800 . ?
C22' H22F 0.9800 . ?
C17' C23' 1.526(5) . ?
C23' C25' 1.373(9) . ?
C23' C24' 1.484(5) . ?
C23' H23B 1.0000 . ?
C25' H25D 0.9800 . ?
C25' H25E 0.9800 . ?
C25' H25F 0.9800 . ?
C25A H25G 0.9800 . ?
C25A H25H 0.9800 . ?
C25A H25I 0.9800 . ?
C24' H24D 0.9800 . ?
C24' H24E 0.9800 . ?
C24' H24F 0.9800 . ?
C26' C27' 1.536(5) . ?
C26' C28' 1.537(5) . ?
C26' H26B 1.0000 . ?
C27' H27D 0.9800 . ?
C27' H27E 0.9800 . ?
C27' H27F 0.9800 . ?
C28' H28D 0.9800 . ?
C28' H28E 0.9800 . ?
C28' H28F 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

C2 C1 C6 120.0(3) . . ?
C2 C1 C14 120.3(3) . . ?
C6 C1 C14 119.7(3) . . ?
C1 C2 C3 119.1(3) . . ?
C1 C2 C11 122.9(3) . . ?
C3 C2 C11 118.0(3) . . ?
C4 C3 C2 121.8(3) . . ?
C4 C3 H3A 119.1 . . ?
C2 C3 H3A 119.1 . . ?
C3 C4 C5 120.8(3) . . ?
C3 C4 H4A 119.6 . . ?
C5 C4 H4A 119.6 . . ?
C10 C5 C4 122.2(3) . . ?
C10 C5 C6 119.6(3) . . ?
C4 C5 C6 118.2(3) . . ?
C1 C6 C7 122.8(3) . . ?
C1 C6 C5 120.0(3) . . ?
C7 C6 C5 117.2(3) . . ?
C8 C7 C6 121.6(3) . . ?
C8 C7 H7A 119.2 . . ?
C6 C7 H7A 119.2 . . ?
C7 C8 C9 120.6(4) . . ?
C7 C8 H8A 119.7 . . ?
C9 C8 H8A 119.7 . . ?
C10 C9 C8 119.8(3) . . ?
C10 C9 H9A 120.1 . . ?
C8 C9 H9A 120.1 . . ?
C9 C10 C5 121.2(4) . . ?
C9 C10 H10A 119.4 . . ?
C5 C10 H10A 119.4 . . ?
C2 C11 C12 111.1(3) . . ?
C2 C11 C13 112.1(3) . . ?
C12 C11 C13 110.7(3) . . ?
C2 C11 H11A 107.6 . . ?
C12 C11 H11A 107.6 . . ?
C13 C11 H11A 107.6 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C19 119.0(3) . . ?
C15 C14 C1 120.9(3) . . ?
C19 C14 C1 120.1(3) . . ?
C16 C15 C14 118.7(3) . . ?
C16 C15 C20 119.4(3) . . ?
C14 C15 C20 121.8(3) . . ?
C17 C16 C15 122.9(3) . . ?
C17 C16 H16A 118.5 . . ?
C15 C16 H16A 118.5 . . ?
C18 C17 C16 117.4(3) . . ?
C18 C17 C23 123.0(3) . . ?
C16 C17 C23 119.6(3) . . ?
C17 C18 C19 122.1(3) . . ?
C17 C18 H18A 119.0 . . ?
C19 C18 H18A 119.0 . . ?
C18 C19 C14 119.7(3) . . ?
C18 C19 C26 119.3(3) . . ?
C14 C19 C26 121.0(3) . . ?
C15 C20 C22 113.3(3) . . ?
C15 C20 C21 110.8(3) . . ?
C22 C20 C21 110.1(3) . . ?
C15 C20 H20A 107.5 . . ?
C22 C20 H20A 107.5 . . ?
C21 C20 H20A 107.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C25 111.0(4) . . ?
C24 C23 C17 114.1(3) . . ?
C25 C23 C17 109.8(3) . . ?
C24 C23 H23A 107.2 . . ?
C25 C23 H23A 107.2 . . ?
C17 C23 H23A 107.2 . . ?
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 . . ?
C19 C26 C27 113.5(3) . . ?
C19 C26 C28 110.9(3) . . ?
C27 C26 C28 109.6(3) . . ?
C19 C26 H26A 107.5 . . ?
C27 C26 H26A 107.5 . . ?
C28 C26 H26A 107.5 . . ?
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 . . ?
C2' C1' C6' 119.9(3) . . ?
C2' C1' C14' 123.0(3) . . ?
C6' C1' C14' 117.1(3) . . ?
C1' C2' C3' 118.8(3) . . ?
C1' C2' C11' 122.6(3) . . ?
C3' C2' C11' 118.6(3) . . ?
C4' C3' C2' 122.3(3) . . ?
C4' C3' H3'A 118.8 . . ?
C2' C3' H3'A 118.8 . . ?
C3' C4' C5' 121.1(3) . . ?
C3' C4' H4'A 119.4 . . ?
C5' C4' H4'A 119.4 . . ?
C4' C5' C10' 122.8(3) . . ?
C4' C5' C6' 118.3(3) . . ?
C10' C5' C6' 118.9(3) . . ?
C7' C6' C5' 117.7(3) . . ?
C7' C6' C1' 122.8(3) . . ?
C5' C6' C1' 119.5(3) . . ?
C8' C7' C6' 121.5(3) . . ?
C8' C7' H7'A 119.2 . . ?
C6' C7' H7'A 119.2 . . ?
C7' C8' C9' 120.2(4) . . ?
C7' C8' H8'A 119.9 . . ?
C9' C8' H8'A 119.9 . . ?
C10' C9' C8' 120.0(3) . . ?
C10' C9' H9'A 120.0 . . ?
C8' C9' H9'A 120.0 . . ?
C9' C10' C5' 121.7(3) . . ?
C9' C10' H10B 119.2 . . ?
C5' C10' H10B 119.2 . . ?
C2' C11' C12' 111.2(3) . . ?
C2' C11' C13' 110.6(3) . . ?
C12' C11' C13' 110.6(3) . . ?
C2' C11' H11B 108.1 . . ?
C12' C11' H11B 108.1 . . ?
C13' C11' H11B 108.1 . . ?
C11' C12' H12D 109.5 . . ?
C11' C12' H12E 109.5 . . ?
H12D C12' H12E 109.5 . . ?
C11' C12' H12F 109.5 . . ?
H12D C12' H12F 109.5 . . ?
H12E C12' H12F 109.5 . . ?
C11' C13' H13D 109.5 . . ?
C11' C13' H13E 109.5 . . ?
H13D C13' H13E 109.5 . . ?
C11' C13' H13F 109.5 . . ?
H13D C13' H13F 109.5 . . ?
H13E C13' H13F 109.5 . . ?
C19' C14' C15' 119.7(3) . . ?
C19' C14' C1' 120.8(3) . . ?
C15' C14' C1' 119.3(3) . . ?
C16' C15' C14' 118.1(3) . . ?
C16' C15' C20' 120.0(3) . . ?
C14' C15' C20' 121.9(3) . . ?
C17' C16' C15' 122.8(3) . . ?
C17' C16' H16B 118.6 . . ?
C15' C16' H16B 118.6 . . ?
C17' C18' C19' 121.7(3) . . ?
C17' C18' H18B 119.1 . . ?
C19' C18' H18B 119.1 . . ?
C18' C19' C14' 119.4(3) . . ?
C18' C19' C26' 118.4(3) . . ?
C14' C19' C26' 122.1(3) . . ?
C15' C20' C21' 110.9(3) . . ?
C15' C20' C22' 112.3(3) . . ?
C21' C20' C22' 110.8(3) . . ?
C15' C20' H20B 107.5 . . ?
C21' C20' H20B 107.5 . . ?
C22' C20' H20B 107.5 . . ?
C20' C21' H21D 109.5 . . ?
C20' C21' H21E 109.5 . . ?
H21D C21' H21E 109.5 . . ?
C20' C21' H21F 109.5 . . ?
H21D C21' H21F 109.5 . . ?
H21E C21' H21F 109.5 . . ?
C20' C22' H22D 109.5 . . ?
C20' C22' H22E 109.5 . . ?
H22D C22' H22E 109.5 . . ?
C20' C22' H22F 109.5 . . ?
H22D C22' H22F 109.5 . . ?
H22E C22' H22F 109.5 . . ?
C16' C17' C18' 118.1(3) . . ?
C16' C17' C23' 120.2(3) . . ?
C18' C17' C23' 121.8(3) . . ?
C25' C23' C24' 121.0(5) . . ?
C25' C23' C17' 117.4(5) . . ?
C24' C23' C17' 113.1(3) . . ?
C25' C23' H23B 99.8 . . ?
C24' C23' H23B 99.8 . . ?
C17' C23' H23B 99.8 . . ?
C23' C25' H25D 109.5 . . ?
C23' C25' H25E 109.5 . . ?
H25D C25' H25E 109.5 . . ?
C23' C25' H25F 109.5 . . ?
H25D C25' H25F 109.5 . . ?
H25E C25' H25F 109.5 . . ?
H25G C25A H25H 109.5 . . ?
H25G C25A H25I 109.5 . . ?
H25H C25A H25I 109.5 . . ?
C23' C24' H24D 109.5 . . ?
C23' C24' H24E 109.5 . . ?
H24D C24' H24E 109.5 . . ?
C23' C24' H24F 109.5 . . ?
H24D C24' H24F 109.5 . . ?
H24E C24' H24F 109.5 . . ?
C19' C26' C27' 112.8(3) . . ?
C19' C26' C28' 111.6(3) . . ?
C27' C26' C28' 109.6(3) . . ?
C19' C26' H26B 107.5 . . ?
C27' C26' H26B 107.5 . . ?
C28' C26' H26B 107.5 . . ?
C26' C27' H27D 109.5 . . ?
C26' C27' H27E 109.5 . . ?
H27D C27' H27E 109.5 . . ?
C26' C27' H27F 109.5 . . ?
H27D C27' H27F 109.5 . . ?
H27E C27' H27F 109.5 . . ?
C26' C28' H28D 109.5 . . ?
C26' C28' H28E 109.5 . . ?
H28D C28' H28E 109.5 . . ?
C26' C28' H28F 109.5 . . ?
H28D C28' H28F 109.5 . . ?
H28E C28' H28F 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

C6 C1 C2 C3 -0.5(4) . . . . ?
C14 C1 C2 C3 179.5(3) . . . . ?
C6 C1 C2 C11 179.2(3) . . . . ?
C14 C1 C2 C11 -0.8(4) . . . . ?
C1 C2 C3 C4 0.8(5) . . . . ?
C11 C2 C3 C4 -178.9(3) . . . . ?
C2 C3 C4 C5 0.2(5) . . . . ?
C3 C4 C5 C10 178.6(3) . . . . ?
C3 C4 C5 C6 -1.4(5) . . . . ?
C2 C1 C6 C7 179.4(3) . . . . ?
C14 C1 C6 C7 -0.6(4) . . . . ?
C2 C1 C6 C5 -0.7(4) . . . . ?
C14 C1 C6 C5 179.3(3) . . . . ?
C10 C5 C6 C1 -178.3(3) . . . . ?
C4 C5 C6 C1 1.6(4) . . . . ?
C10 C5 C6 C7 1.5(4) . . . . ?
C4 C5 C6 C7 -178.5(3) . . . . ?
C1 C6 C7 C8 178.8(3) . . . . ?
C5 C6 C7 C8 -1.1(5) . . . . ?
C6 C7 C8 C9 -0.2(5) . . . . ?
C7 C8 C9 C10 1.0(5) . . . . ?
C8 C9 C10 C5 -0.5(5) . . . . ?
C4 C5 C10 C9 179.3(3) . . . . ?
C6 C5 C10 C9 -0.8(5) . . . . ?
C1 C2 C11 C12 -112.3(4) . . . . ?
C3 C2 C11 C12 67.4(4) . . . . ?
C1 C2 C11 C13 123.2(3) . . . . ?
C3 C2 C11 C13 -57.1(4) . . . . ?
C2 C1 C14 C15 91.6(4) . . . . ?
C6 C1 C14 C15 -88.3(4) . . . . ?
C2 C1 C14 C19 -86.5(4) . . . . ?
C6 C1 C14 C19 93.5(4) . . . . ?
C19 C14 C15 C16 2.7(5) . . . . ?
C1 C14 C15 C16 -175.5(3) . . . . ?
C19 C14 C15 C20 -176.4(3) . . . . ?
C1 C14 C15 C20 5.4(5) . . . . ?
C14 C15 C16 C17 1.0(5) . . . . ?
C20 C15 C16 C17 -179.9(3) . . . . ?
C15 C16 C17 C18 -3.5(5) . . . . ?
C15 C16 C17 C23 174.4(3) . . . . ?
C16 C17 C18 C19 2.4(5) . . . . ?
C23 C17 C18 C19 -175.5(3) . . . . ?
C17 C18 C19 C14 1.2(5) . . . . ?
C17 C18 C19 C26 -177.6(3) . . . . ?
C15 C14 C19 C18 -3.8(4) . . . . ?
C1 C14 C19 C18 174.4(3) . . . . ?
C15 C14 C19 C26 175.0(3) . . . . ?
C1 C14 C19 C26 -6.8(4) . . . . ?
C16 C15 C20 C22 47.6(4) . . . . ?
C14 C15 C20 C22 -133.2(3) . . . . ?
C16 C15 C20 C21 -76.6(4) . . . . ?
C14 C15 C20 C21 102.5(4) . . . . ?
C18 C17 C23 C24 -30.4(5) . . . . ?
C16 C17 C23 C24 151.8(4) . . . . ?
C18 C17 C23 C25 94.9(4) . . . . ?
C16 C17 C23 C25 -83.0(4) . . . . ?
C18 C19 C26 C27 -44.7(4) . . . . ?
C14 C19 C26 C27 136.5(3) . . . . ?
C18 C19 C26 C28 79.3(4) . . . . ?
C14 C19 C26 C28 -99.5(4) . . . . ?
C6' C1' C2' C3' -0.4(5) . . . . ?
C14' C1' C2' C3' 178.7(3) . . . . ?
C6' C1' C2' C11' -179.1(3) . . . . ?
C14' C1' C2' C11' -0.1(5) . . . . ?
C1' C2' C3' C4' 0.0(5) . . . . ?
C11' C2' C3' C4' 178.8(3) . . . . ?
C2' C3' C4' C5' 0.6(5) . . . . ?
C3' C4' C5' C10' 178.8(3) . . . . ?
C3' C4' C5' C6' -0.8(5) . . . . ?
C4' C5' C6' C7' -179.5(3) . . . . ?
C10' C5' C6' C7' 0.8(4) . . . . ?
C4' C5' C6' C1' 0.4(4) . . . . ?
C10' C5' C6' C1' -179.2(3) . . . . ?
C2' C1' C6' C7' -179.9(3) . . . . ?
C14' C1' C6' C7' 1.0(4) . . . . ?
C2' C1' C6' C5' 0.1(4) . . . . ?
C14' C1' C6' C5' -178.9(3) . . . . ?
C5' C6' C7' C8' -0.1(5) . . . . ?
C1' C6' C7' C8' 180.0(3) . . . . ?
C6' C7' C8' C9' -0.7(5) . . . . ?
C7' C8' C9' C10' 0.7(5) . . . . ?
C8' C9' C10' C5' 0.1(5) . . . . ?
C4' C5' C10' C9' 179.5(3) . . . . ?
C6' C5' C10' C9' -0.8(5) . . . . ?
C1' C2' C11' C12' -122.0(4) . . . . ?
C3' C2' C11' C12' 59.3(4) . . . . ?
C1' C2' C11' C13' 114.7(4) . . . . ?
C3' C2' C11' C13' -64.0(4) . . . . ?
C2' C1' C14' C19' 93.1(4) . . . . ?
C6' C1' C14' C19' -87.9(4) . . . . ?
C2' C1' C14' C15' -92.4(4) . . . . ?
C6' C1' C14' C15' 86.6(4) . . . . ?
C19' C14' C15' C16' 2.4(4) . . . . ?
C1' C14' C15' C16' -172.1(3) . . . . ?
C19' C14' C15' C20' -178.9(3) . . . . ?
C1' C14' C15' C20' 6.5(4) . . . . ?
C14' C15' C16' C17' -0.4(4) . . . . ?
C20' C15' C16' C17' -179.0(3) . . . . ?
C17' C18' C19' C14' 0.1(4) . . . . ?
C17' C18' C19' C26' -179.9(3) . . . . ?
C15' C14' C19' C18' -2.3(5) . . . . ?
C1' C14' C19' C18' 172.1(3) . . . . ?
C15' C14' C19' C26' 177.7(3) . . . . ?
C1' C14' C19' C26' -7.8(5) . . . . ?
C16' C15' C20' C21' 69.5(4) . . . . ?
C14' C15' C20' C21' -109.1(4) . . . . ?
C16' C15' C20' C22' -55.1(4) . . . . ?
C14' C15' C20' C22' 126.3(3) . . . . ?
C15' C16' C17' C18' -1.8(5) . . . . ?
C15' C16' C17' C23' 177.0(3) . . . . ?
C19' C18' C17' C16' 1.9(5) . . . . ?
C19' C18' C17' C23' -176.9(3) . . . . ?
C16' C17' C23' C25' 87.1(8) . . . . ?
C18' C17' C23' C25' -94.2(8) . . . . ?
C16' C17' C23' C24' -61.4(6) . . . . ?
C18' C17' C23' C24' 117.4(4) . . . . ?
C18' C19' C26' C27' -57.6(4) . . . . ?
C14' C19' C26' C27' 122.4(3) . . . . ?
C18' C19' C26' C28' 66.3(4) . . . . ?
C14' C19' C26' C28' -113.7(4) . . . . ?

_diffrn_measured_fraction_theta_max 1.000

_diffrn_reflns_theta_full        24.00

_diffrn_measured_fraction_theta_full 1.000

_refine_diff_density_max         0.343

_refine_diff_density_min         -0.218

_refine_diff_density_rms         0.060