# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 1050080'
_audit_update_record             
;
2015-02-17 deposited with the CCDC.
2015-03-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H18 O2'
_chemical_formula_weight         458.48

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   13.707(2)
_cell_length_b                   6.3468(10)
_cell_length_c                   13.269(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.472(8)
_cell_angle_gamma                90
_cell_volume                     1122.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3717
_cell_measurement_theta_min      3.06
_cell_measurement_theta_max      29.47

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_F_000             476
_exptl_transmission_factor_min   0.7182
_exptl_transmission_factor_max   0.7460
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.083
_shelx_estimated_absorpt_T_min   0.980
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'SADABS (Sheldrick, V2.10)'
_exptl_absorpt_special_details   'Blessing, Acta Cryst. (1995) A51, 33-38'
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6280
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.578
_diffrn_reflns_theta_max         24.984
_diffrn_reflns_theta_full        24.984
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_point_group_measured_fraction_full 0.944
_reflns_number_total             1865
_reflns_number_gt                1772
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.717
_reflns_Friedel_fraction_max     0.875
_reflns_Friedel_fraction_full    0.875

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0650P)²+0.0052P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 700 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   1.4(8)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1865
_refine_ls_number_parameters     165
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0302
_refine_ls_wR_factor_ref         0.1011
_refine_ls_wR_factor_gt          0.0873
_refine_ls_goodness_of_fit_ref   1.206
_refine_ls_restrained_S_all      1.205
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.59289(12) 0.6418(4) 0.72417(15) 0.0559(6) Uani 1 1 d . . . . .
C2 C 0.67221(17) 0.5586(4) 0.72266(18) 0.0354(6) Uani 1 1 d . . . . .
C3 C 0.68576(17) 0.3610(4) 0.66623(17) 0.0359(6) Uani 1 1 d . . . . .
C4 C 0.6147(2) 0.2287(5) 0.6078(2) 0.0464(7) Uani 1 1 d . . . . .
H4 H 0.5466 0.2575 0.5973 0.056 Uiso 1 1 calc R U . . .
C5 C 0.6486(2) 0.0504(5) 0.5651(2) 0.0503(7) Uani 1 1 d . . . . .
H5 H 0.6024 -0.0409 0.5248 0.060 Uiso 1 1 calc R U . . .
C6 C 0.7500(2) 0.0075(4) 0.58167(19) 0.0471(7) Uani 1 1 d . . . . .
H6 H 0.7709 -0.1115 0.5516 0.056 Uiso 1 1 calc R U . . .
C7 C 0.82136(19) 0.1388(4) 0.64240(18) 0.0399(6) Uani 1 1 d . . . . .
H7 H 0.8894 0.1081 0.6543 0.048 Uiso 1 1 calc R U . . .
C8 C 0.78801(17) 0.3159(4) 0.68443(16) 0.0331(6) Uani 1 1 d . . . . .
C9 C 0.84289(16) 0.4803(4) 0.75420(16) 0.0322(5) Uani 1 1 d . . . . .
C10 C 0.94599(17) 0.4980(4) 0.79823(18) 0.0400(6) Uani 1 1 d . . . . .
H10 H 0.9913 0.4042 0.7804 0.048 Uiso 1 1 calc R U . . .
C11 C 0.97821(16) 0.6556(5) 0.86776(18) 0.0385(6) Uani 1 1 d . . . . .
H11 H 1.0463 0.6649 0.8987 0.046 Uiso 1 1 calc R U . . .
C12 C 0.91216(15) 0.8063(4) 0.89496(17) 0.0311(5) Uani 1 1 d . . . . .
C13 C 0.94636(16) 0.9679(4) 0.96953(16) 0.0321(6) Uani 1 1 d . . . . .
C14 C 0.88085(17) 1.1197(4) 0.98558(18) 0.0370(6) Uani 1 1 d . . . . .
H14 H 0.9035 1.2263 1.0334 0.044 Uiso 1 1 calc R U . . .
C15 C 0.77922(17) 1.1172(4) 0.93073(19) 0.0375(6) Uani 1 1 d . . . . .
H15 H 0.7366 1.2251 0.9409 0.045 Uiso 1 1 calc R U . . .
C16 C 0.74311(16) 0.9592(4) 0.86329(17) 0.0335(6) Uani 1 1 d . . . . .
H16 H 0.6756 0.9573 0.8293 0.040 Uiso 1 1 calc R U . . .
C17 C 0.80758(15) 0.7976(4) 0.84453(16) 0.0291(5) Uani 1 1 d . . . . .
C18 C 0.77598(16) 0.6258(4) 0.77719(17) 0.0313(5) Uani 1 1 d . . . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C2 1.213(3) . ?
C2 C3 1.494(3) . ?
C2 C18 1.500(3) . ?
C3 C4 1.379(4) . ?
C3 C8 1.395(3) . ?
C4 C5 1.393(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.383(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.390(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.379(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.479(3) . ?
C9 C18 1.384(3) . ?
C9 C10 1.402(3) . ?
C10 C11 1.363(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.420(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.426(3) . ?
C12 C17 1.435(3) . ?
C13 C14 1.367(3) . ?
C13 C13 1.504(4) 2_757 ?
C14 C15 1.413(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.358(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.413(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.413(3) . ?

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
O1 C2 C3 126.2(2) . . ?
O1 C2 C18 128.4(2) . . ?
C3 C2 C18 105.40(19) . . ?
C4 C3 C8 121.4(2) . . ?
C4 C3 C2 129.7(2) . . ?
C8 C3 C2 108.8(2) . . ?
C3 C4 C5 117.7(3) . . ?
C3 C4 H4 121.1 . . ?
C5 C4 H4 121.1 . . ?
C6 C5 C4 120.9(3) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C7 121.3(3) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
C8 C7 C6 117.9(2) . . ?
C8 C7 H7 121.0 . . ?
C6 C7 H7 121.0 . . ?
C7 C8 C3 120.8(2) . . ?
C7 C8 C9 131.3(2) . . ?
C3 C8 C9 107.9(2) . . ?
C18 C9 C10 120.7(2) . . ?
C18 C9 C8 110.00(19) . . ?
C10 C9 C8 129.3(2) . . ?
C11 C10 C9 118.5(2) . . ?
C11 C10 H10 120.8 . . ?
C9 C10 H10 120.8 . . ?
C10 C11 C12 122.8(2) . . ?
C10 C11 H11 118.6 . . ?
C12 C11 H11 118.6 . . ?
C11 C12 C13 122.3(2) . . ?
C11 C12 C17 118.8(2) . . ?
C13 C12 C17 118.8(2) . . ?
C14 C13 C12 119.5(2) . . ?
C14 C13 C13 120.77(18) . 2_757 ?
C12 C13 C13 119.68(17) . 2_757 ?
C13 C14 C15 121.1(2) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C16 C15 C14 120.7(2) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C15 C16 C17 120.3(2) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C18 C17 C16 124.03(19) . . ?
C18 C17 C12 116.77(19) . . ?
C16 C17 C12 119.2(2) . . ?
C9 C18 C17 122.21(19) . . ?
C9 C18 C2 107.9(2) . . ?
C17 C18 C2 129.9(2) . . ?

_refine_diff_density_max         0.741
_refine_diff_density_min         -0.799
_refine_diff_density_rms         0.362


####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 1050081'
_audit_update_record             
;
2015-02-17 deposited with the CCDC.
2015-03-26 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 H16 O2'
_chemical_formula_weight         456.47

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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pbcn

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

_cell_length_a                   18.9562(15)
_cell_length_b                   15.4930(15)
_cell_length_c                   14.8168(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4351.5(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6178
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      25.28

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1888
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9831
_exptl_absorpt_correction_T_max  0.9966
_exptl_absorpt_process_details   'SADABS (Sheldrick, V2.10)'

_exptl_special_details           
; 
'Blessing, Acta Cryst. (1995) A51, 33-38'   
;

_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_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            101569
_diffrn_reflns_av_R_equivalents  0.1519
_diffrn_reflns_av_sigmaI/netI    0.0556
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.15
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3842
_reflns_number_gt                2051
_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, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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)+(0.1185P)²+0.0000P] 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       0.0014(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3842
_refine_ls_number_parameters     326
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1353
_refine_ls_R_factor_gt           0.0651
_refine_ls_wR_factor_ref         0.1900
_refine_ls_wR_factor_gt          0.1611
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_restrained_S_all      0.946
_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
O1A O 1.09129(13) 0.22864(15) 0.58210(17) 0.0817(8) Uani 1 1 d . . .
C2A C 1.10084(16) 0.3051(2) 0.5712(2) 0.0559(8) Uani 1 1 d . . .
C3A C 1.16575(14) 0.34567(19) 0.53219(19) 0.0527(8) Uani 1 1 d . . .
C4A C 1.22596(17) 0.3074(2) 0.4973(2) 0.0715(10) Uani 1 1 d . . .
H4A H 1.2312 0.2477 0.4972 0.086 Uiso 1 1 calc R . .
C5A C 1.27784(17) 0.3604(3) 0.4628(2) 0.0785(11) Uani 1 1 d . . .
H5A H 1.3186 0.3362 0.4387 0.094 Uiso 1 1 calc R . .
C6A C 1.27010(16) 0.4481(3) 0.4635(2) 0.0740(10) Uani 1 1 d . . .
H6A H 1.3058 0.4824 0.4397 0.089 Uiso 1 1 calc R . .
C7A C 1.20986(13) 0.4877(2) 0.49926(19) 0.0569(8) Uani 1 1 d . . .
H7A H 1.2050 0.5474 0.4999 0.068 Uiso 1 1 calc R . .
C8A C 1.15810(14) 0.4344(2) 0.53345(17) 0.0483(7) Uani 1 1 d . . .
C9A C 1.08774(13) 0.45391(17) 0.57265(17) 0.0432(7) Uani 1 1 d . . .
C10A C 1.05738(13) 0.53376(17) 0.58980(17) 0.0429(7) Uani 1 1 d . . .
H10A H 1.0815 0.5840 0.5747 0.051 Uiso 1 1 calc R . .
C11A C 0.99086(13) 0.53905(16) 0.62958(15) 0.0372(7) Uani 1 1 d . . .
C12A C 0.95385(13) 0.46131(16) 0.65083(16) 0.0402(7) Uani 1 1 d . . .
C13A C 0.88580(13) 0.46426(17) 0.69286(17) 0.0434(7) Uani 1 1 d . . .
C14A C 0.85113(16) 0.38761(19) 0.7087(2) 0.0555(8) Uani 1 1 d . . .
H14A H 0.8064 0.3890 0.7345 0.067 Uiso 1 1 calc R . .
C15A C 0.88088(17) 0.3087(2) 0.6873(2) 0.0654(9) Uani 1 1 d . . .
H15A H 0.8557 0.2583 0.6985 0.079 Uiso 1 1 calc R . .
C16A C 0.94646(17) 0.30370(19) 0.6501(2) 0.0602(9) Uani 1 1 d . . .
H16A H 0.9660 0.2500 0.6373 0.072 Uiso 1 1 calc R . .
C17A C 0.98494(14) 0.37922(17) 0.63093(17) 0.0448(7) Uani 1 1 d . . .
C18A C 1.05341(14) 0.37868(17) 0.59284(18) 0.0465(7) Uani 1 1 d . . .
O1B O 0.82436(11) 0.90427(14) 0.73705(19) 0.0885(8) Uani 1 1 d . . .
C2B C 0.87767(16) 0.87430(19) 0.7035(2) 0.0591(9) Uani 1 1 d . . .
C3B C 0.93674(15) 0.92514(19) 0.6631(2) 0.0537(8) Uani 1 1 d . . .
C4B C 0.94727(18) 1.0122(2) 0.6592(2) 0.0676(10) Uani 1 1 d . . .
H4B H 0.9132 1.0504 0.6801 0.081 Uiso 1 1 calc R . .
C5B C 1.0101(2) 1.0422(2) 0.6231(2) 0.0749(10) Uani 1 1 d . . .
H5B H 1.0183 1.1013 0.6197 0.090 Uiso 1 1 calc R . .
C6B C 1.0605(2) 0.9854(2) 0.5924(2) 0.0730(10) Uani 1 1 d . . .
H6B H 1.1025 1.0069 0.5690 0.088 Uiso 1 1 calc R . .
C7B C 1.04996(16) 0.8968(2) 0.5955(2) 0.0607(9) Uani 1 1 d . . .
H7B H 1.0841 0.8588 0.5742 0.073 Uiso 1 1 calc R . .
C8B C 0.98742(15) 0.86699(18) 0.63101(18) 0.0496(8) Uani 1 1 d . . .
C9B C 0.96121(14) 0.77829(17) 0.64784(17) 0.0432(7) Uani 1 1 d . . .
C10B C 0.99166(14) 0.69945(17) 0.62631(17) 0.0435(7) Uani 1 1 d . . .
H10B H 1.0346 0.6980 0.5960 0.052 Uiso 1 1 calc R . .
C11B C 0.95865(13) 0.62303(16) 0.64954(16) 0.0381(7) Uani 1 1 d . . .
C12B C 0.89183(12) 0.62585(17) 0.69545(17) 0.0390(7) Uani 1 1 d . . .
C13B C 0.85611(13) 0.54808(17) 0.71856(17) 0.0420(7) Uani 1 1 d . . .
C14B C 0.79247(14) 0.5546(2) 0.76627(18) 0.0521(8) Uani 1 1 d . . .
H14B H 0.7683 0.5044 0.7816 0.063 Uiso 1 1 calc R . .
C15B C 0.76452(14) 0.6340(2) 0.7912(2) 0.0580(9) Uani 1 1 d . . .
H15B H 0.7227 0.6359 0.8240 0.070 Uiso 1 1 calc R . .
C16B C 0.79726(14) 0.7087(2) 0.7684(2) 0.0563(8) Uani 1 1 d . . .
H16B H 0.7776 0.7613 0.7850 0.068 Uiso 1 1 calc R . .
C17B C 0.86149(13) 0.70669(17) 0.71921(18) 0.0444(7) Uani 1 1 d . . .
C18B C 0.89709(13) 0.78238(17) 0.69263(19) 0.0457(7) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1A C2A 1.209(3) . ?
C2A C18A 1.487(4) . ?
C2A C3A 1.498(4) . ?
C3A C8A 1.382(4) . ?
C3A C4A 1.386(4) . ?
C4A C5A 1.380(5) . ?
C4A H4A 0.9300 . ?
C5A C6A 1.367(5) . ?
C5A H5A 0.9300 . ?
C6A C7A 1.400(4) . ?
C6A H6A 0.9300 . ?
C7A C8A 1.379(4) . ?
C7A H7A 0.9300 . ?
C8A C9A 1.486(4) . ?
C9A C18A 1.368(4) . ?
C9A C10A 1.388(3) . ?
C10A C11A 1.394(4) . ?
C10A H10A 0.9300 . ?
C11A C12A 1.429(3) . ?
C11A C11B 1.467(3) . ?
C12A C17A 1.432(4) . ?
C12A C13A 1.433(4) . ?
C13A C14A 1.377(4) . ?
C13A C13B 1.466(4) . ?
C14A C15A 1.383(4) . ?
C14A H14A 0.9300 . ?
C15A C16A 1.362(4) . ?
C15A H15A 0.9300 . ?
C16A C17A 1.408(4) . ?
C16A H16A 0.9300 . ?
C17A C18A 1.416(4) . ?
O1B C2B 1.218(3) . ?
C2B C18B 1.480(4) . ?
C2B C3B 1.494(4) . ?
C3B C4B 1.364(4) . ?
C3B C8B 1.400(4) . ?
C4B C5B 1.385(5) . ?
C4B H4B 0.9300 . ?
C5B C6B 1.376(5) . ?
C5B H5B 0.9300 . ?
C6B C7B 1.388(4) . ?
C6B H6B 0.9300 . ?
C7B C8B 1.377(4) . ?
C7B H7B 0.9300 . ?
C8B C9B 1.482(4) . ?
C9B C18B 1.386(4) . ?
C9B C10B 1.388(3) . ?
C10B C11B 1.383(3) . ?
C10B H10B 0.9300 . ?
C11B C12B 1.438(3) . ?
C12B C17B 1.422(3) . ?
C12B C13B 1.424(3) . ?
C13B C14B 1.402(4) . ?
C14B C15B 1.389(4) . ?
C14B H14B 0.9300 . ?
C15B C16B 1.356(4) . ?
C15B H15B 0.9300 . ?
C16B C17B 1.419(4) . ?
C16B H16B 0.9300 . ?
C17B C18B 1.409(4) . ?

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
O1A C2A C18A 129.2(3) . . ?
O1A C2A C3A 125.9(3) . . ?
C18A C2A C3A 104.9(3) . . ?
C8A C3A C4A 121.1(3) . . ?
C8A C3A C2A 109.0(2) . . ?
C4A C3A C2A 129.8(3) . . ?
C5A C4A C3A 118.0(3) . . ?
C5A C4A H4A 121.0 . . ?
C3A C4A H4A 121.0 . . ?
C6A C5A C4A 120.8(3) . . ?
C6A C5A H5A 119.6 . . ?
C4A C5A H5A 119.6 . . ?
C5A C6A C7A 121.8(3) . . ?
C5A C6A H6A 119.1 . . ?
C7A C6A H6A 119.1 . . ?
C8A C7A C6A 117.2(3) . . ?
C8A C7A H7A 121.4 . . ?
C6A C7A H7A 121.4 . . ?
C7A C8A C3A 121.1(3) . . ?
C7A C8A C9A 131.3(3) . . ?
C3A C8A C9A 107.6(2) . . ?
C18A C9A C10A 121.5(2) . . ?
C18A C9A C8A 109.8(2) . . ?
C10A C9A C8A 128.7(3) . . ?
C9A C10A C11A 120.3(2) . . ?
C9A C10A H10A 119.8 . . ?
C11A C10A H10A 119.8 . . ?
C10A C11A C12A 119.2(2) . . ?
C10A C11A C11B 120.9(2) . . ?
C12A C11A C11B 119.9(2) . . ?
C11A C12A C17A 120.1(2) . . ?
C11A C12A C13A 120.7(2) . . ?
C17A C12A C13A 119.2(2) . . ?
C14A C13A C12A 118.4(3) . . ?
C14A C13A C13B 122.4(3) . . ?
C12A C13A C13B 119.1(2) . . ?
C13A C14A C15A 121.9(3) . . ?
C13A C14A H14A 119.0 . . ?
C15A C14A H14A 119.0 . . ?
C16A C15A C14A 121.0(3) . . ?
C16A C15A H15A 119.5 . . ?
C14A C15A H15A 119.5 . . ?
C15A C16A C17A 120.5(3) . . ?
C15A C16A H16A 119.8 . . ?
C17A C16A H16A 119.8 . . ?
C16A C17A C18A 123.4(3) . . ?
C16A C17A C12A 118.9(3) . . ?
C18A C17A C12A 117.7(2) . . ?
C9A C18A C17A 121.2(2) . . ?
C9A C18A C2A 108.6(2) . . ?
C17A C18A C2A 130.2(3) . . ?
O1B C2B C18B 128.1(3) . . ?
O1B C2B C3B 125.7(3) . . ?
C18B C2B C3B 106.1(3) . . ?
C4B C3B C8B 121.4(3) . . ?
C4B C3B C2B 130.4(3) . . ?
C8B C3B C2B 108.1(3) . . ?
C3B C4B C5B 118.3(3) . . ?
C3B C4B H4B 120.9 . . ?
C5B C4B H4B 120.9 . . ?
C6B C5B C4B 120.7(3) . . ?
C6B C5B H5B 119.7 . . ?
C4B C5B H5B 119.7 . . ?
C5B C6B C7B 121.4(3) . . ?
C5B C6B H6B 119.3 . . ?
C7B C6B H6B 119.3 . . ?
C8B C7B C6B 117.9(3) . . ?
C8B C7B H7B 121.1 . . ?
C6B C7B H7B 121.1 . . ?
C7B C8B C3B 120.3(3) . . ?
C7B C8B C9B 131.6(3) . . ?
C3B C8B C9B 108.0(3) . . ?
C18B C9B C10B 121.0(2) . . ?
C18B C9B C8B 109.4(2) . . ?
C10B C9B C8B 129.6(3) . . ?
C11B C10B C9B 120.5(3) . . ?
C11B C10B H10B 119.7 . . ?
C9B C10B H10B 119.7 . . ?
C10B C11B C12B 119.4(2) . . ?
C10B C11B C11A 121.4(2) . . ?
C12B C11B C11A 119.3(2) . . ?
C17B C12B C13B 119.5(2) . . ?
C17B C12B C11B 120.0(2) . . ?
C13B C12B C11B 120.4(2) . . ?
C14B C13B C12B 118.0(2) . . ?
C14B C13B C13A 121.7(2) . . ?
C12B C13B C13A 120.3(2) . . ?
C15B C14B C13B 121.7(3) . . ?
C15B C14B H14B 119.1 . . ?
C13B C14B H14B 119.1 . . ?
C16B C15B C14B 121.0(3) . . ?
C16B C15B H15B 119.5 . . ?
C14B C15B H15B 119.5 . . ?
C15B C16B C17B 120.1(3) . . ?
C15B C16B H16B 119.9 . . ?
C17B C16B H16B 119.9 . . ?
C18B C17B C16B 122.4(2) . . ?
C18B C17B C12B 118.0(2) . . ?
C16B C17B C12B 119.6(3) . . ?
C9B C18B C17B 121.0(2) . . ?
C9B C18B C2B 108.3(2) . . ?
C17B C18B C2B 130.6(3) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.255
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.064
####################################################################### 
# 
# 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_M1
_database_code_depnum_ccdc_archive 'CCDC 1050082'
_audit_update_record             
;
2015-02-17 deposited with the CCDC.
2015-03-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C59 H61 Si2'
_chemical_formula_weight         826.25

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   34.006(2)
_cell_length_b                   7.6167(5)
_cell_length_c                   36.832(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9540.0(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    5602
_cell_measurement_theta_min      2.80
_cell_measurement_theta_max      20.35

_exptl_crystal_description       platelet
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_F_000             3544
_exptl_transmission_factor_min   0.7133
_exptl_transmission_factor_max   0.7392
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.112
_shelx_estimated_absorpt_T_min   0.967
_shelx_estimated_absorpt_T_max   0.996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'SADABS (Sheldrick, V2.10)'
_exptl_absorpt_special_details   'Blessing, Acta Cryst. (1995) A51, 33-38'
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            144325
_diffrn_reflns_av_unetI/netI     0.0982
_diffrn_reflns_av_R_equivalents  0.2039
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         1.106
_diffrn_reflns_theta_max         25.082
_diffrn_reflns_theta_full        25.082
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             8431
_reflns_number_gt                4355
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0854P)²+8.1968P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8431
_refine_ls_number_parameters     562
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.1750
_refine_ls_R_factor_gt           0.0778
_refine_ls_wR_factor_ref         0.2072
_refine_ls_wR_factor_gt          0.1623
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.026
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1A Si 0.14139(4) 1.43938(17) 0.66019(3) 0.0463(4) Uani 1 1 d . . . . .
C1A C 0.15132(11) 1.2117(6) 0.59343(12) 0.0413(11) Uani 1 1 d . . . . .
C2A C 0.14904(11) 1.1154(5) 0.56023(10) 0.0350(10) Uani 1 1 d . . . . .
C3A C 0.11111(11) 1.0559(5) 0.54599(10) 0.0357(10) Uani 1 1 d . . . . .
C4A C 0.07364(12) 1.0646(6) 0.56036(11) 0.0447(11) Uani 1 1 d . . . . .
H4A H 0.0689 1.1219 0.5829 0.054 Uiso 1 1 calc R U . . .
C5A C 0.04321(13) 0.9882(6) 0.54125(12) 0.0509(12) Uani 1 1 d . . . . .
H5A H 0.0173 0.9922 0.5509 0.061 Uiso 1 1 calc R U . . .
C6A C 0.04972(12) 0.9059(6) 0.50838(12) 0.0506(12) Uani 1 1 d . . . . .
H6A H 0.0282 0.8548 0.4957 0.061 Uiso 1 1 calc R U . . .
C7A C 0.08704(11) 0.8969(6) 0.49360(11) 0.0443(11) Uani 1 1 d . . . . .
H7A H 0.0914 0.8400 0.4710 0.053 Uiso 1 1 calc R U . . .
C8A C 0.11784(11) 0.9723(5) 0.51244(10) 0.0345(10) Uani 1 1 d . . . . .
C9A C 0.16030(10) 0.9783(5) 0.50568(10) 0.0314(9) Uani 1 1 d . . . . .
C10A C 0.18178(11) 0.9184(5) 0.47740(10) 0.0323(10) Uani 1 1 d . . . . .
H10A H 0.1687 0.8679 0.4572 0.039 Uiso 1 1 calc R U . . .
C11A C 0.22377(10) 0.9291(5) 0.47720(10) 0.0289(9) Uani 1 1 d . . . . .
C12A C 0.24317(10) 1.0078(5) 0.50834(9) 0.0298(9) Uani 1 1 d . . . . .
C13A C 0.28453(11) 1.0128(5) 0.50996(10) 0.0306(9) Uani 1 1 d . . . . .
C14A C 0.30255(12) 1.0887(5) 0.54041(10) 0.0380(10) Uani 1 1 d . . . . .
H14A H 0.3304 1.0924 0.5418 0.046 Uiso 1 1 calc R U . . .
C15A C 0.28060(12) 1.1577(5) 0.56833(11) 0.0401(11) Uani 1 1 d . . . . .
H15A H 0.2935 1.2086 0.5887 0.048 Uiso 1 1 calc R U . . .
C16A C 0.24013(11) 1.1536(5) 0.56706(10) 0.0364(10) Uani 1 1 d . . . . .
H16A H 0.2254 1.2030 0.5865 0.044 Uiso 1 1 calc R U . . .
C17A C 0.22044(11) 1.0781(5) 0.53775(10) 0.0308(9) Uani 1 1 d . . . . .
C18A C 0.17851(11) 1.0654(5) 0.53645(10) 0.0316(9) Uani 1 1 d . . . . .
C19A C 0.14949(12) 1.2976(6) 0.62110(12) 0.0453(11) Uani 1 1 d . . . . .
C20A C 0.18794(14) 1.5632(6) 0.67052(12) 0.0555(13) Uani 1 1 d . . . . .
H20A H 0.1887 1.6631 0.6529 0.067 Uiso 1 1 calc R U . . .
C21A C 0.22563(15) 1.4604(8) 0.66434(15) 0.0825(18) Uani 1 1 d . . . . .
H21A H 0.2483 1.5378 0.6681 0.124 Uiso 1 1 calc R U . . .
H21B H 0.2260 1.4149 0.6395 0.124 Uiso 1 1 calc R U . . .
H21C H 0.2269 1.3623 0.6815 0.124 Uiso 1 1 calc R U . . .
C22A C 0.18799(16) 1.6471(8) 0.70843(13) 0.0799(17) Uani 1 1 d . . . . .
H22A H 0.1870 1.5547 0.7269 0.120 Uiso 1 1 calc R U . . .
H22B H 0.1650 1.7234 0.7110 0.120 Uiso 1 1 calc R U . . .
H22C H 0.2120 1.7166 0.7116 0.120 Uiso 1 1 calc R U . . .
C23A C 0.12519(15) 1.2954(7) 0.69890(12) 0.0651(14) Uani 1 1 d . . . . .
H23A H 0.1204 1.3736 0.7203 0.078 Uiso 1 1 calc R U . . .
C24A C 0.15631(19) 1.1619(9) 0.71011(17) 0.109(2) Uani 1 1 d . . . . .
H24A H 0.1460 1.0884 0.7298 0.164 Uiso 1 1 calc R U . . .
H24B H 0.1799 1.2236 0.7185 0.164 Uiso 1 1 calc R U . . .
H24C H 0.1630 1.0877 0.6893 0.164 Uiso 1 1 calc R U . . .
C25A C 0.08621(18) 1.2004(9) 0.69046(17) 0.105(2) Uani 1 1 d . . . . .
H25A H 0.0899 1.1226 0.6695 0.157 Uiso 1 1 calc R U . . .
H25B H 0.0658 1.2873 0.6849 0.157 Uiso 1 1 calc R U . . .
H25C H 0.0782 1.1310 0.7116 0.157 Uiso 1 1 calc R U . . .
C26A C 0.0995(2) 1.5861(9) 0.64546(15) 0.100(2) Uani 1 1 d D . . . .
H26A H 0.0786 1.5031 0.6371 0.121 Uiso 1 1 calc R U . . .
C27A C 0.0807(3) 1.6902(12) 0.6731(2) 0.168(4) Uani 1 1 d D . . . .
H27A H 0.0993 1.7782 0.6822 0.252 Uiso 1 1 calc R U . . .
H27B H 0.0724 1.6140 0.6931 0.252 Uiso 1 1 calc R U . . .
H27C H 0.0577 1.7494 0.6628 0.252 Uiso 1 1 calc R U . . .
C28A C 0.1090(3) 1.6902(13) 0.6134(2) 0.215(6) Uani 1 1 d D . . . .
H28A H 0.0851 1.7481 0.6045 0.323 Uiso 1 1 calc R U . . .
H28B H 0.1195 1.6132 0.5944 0.323 Uiso 1 1 calc R U . . .
H28C H 0.1286 1.7791 0.6197 0.323 Uiso 1 1 calc R U . . .
Si1B Si 0.42823(3) 0.47694(17) 0.33248(3) 0.0453(4) Uani 1 1 d . . . . .
C1B C 0.34458(13) 0.5952(6) 0.34901(11) 0.0444(11) Uani 1 1 d . . . . .
C2B C 0.30545(11) 0.6364(6) 0.35870(11) 0.0379(10) Uani 1 1 d . . . . .
C3B C 0.27139(11) 0.5908(5) 0.33603(10) 0.0372(10) Uani 1 1 d . . . . .
C4B C 0.26957(13) 0.5133(6) 0.30221(11) 0.0488(12) Uani 1 1 d . . . . .
H4B H 0.2929 0.4799 0.2898 0.059 Uiso 1 1 calc R U . . .
C5B C 0.23292(14) 0.4851(6) 0.28677(12) 0.0548(13) Uani 1 1 d . . . . .
H5B H 0.2312 0.4341 0.2633 0.066 Uiso 1 1 calc R U . . .
C6B C 0.19874(14) 0.5304(6) 0.30510(12) 0.0529(13) Uani 1 1 d . . . . .
H6B H 0.1739 0.5074 0.2943 0.063 Uiso 1 1 calc R U . . .
C7B C 0.20054(12) 0.6094(6) 0.33924(11) 0.0450(11) Uani 1 1 d . . . . .
H7B H 0.1772 0.6419 0.3517 0.054 Uiso 1 1 calc R U . . .
C8B C 0.23690(11) 0.6390(5) 0.35438(10) 0.0365(10) Uani 1 1 d . . . . .
C9B C 0.24899(11) 0.7205(5) 0.38876(10) 0.0332(9) Uani 1 1 d . . . . .
C10B C 0.22779(11) 0.7877(5) 0.41652(10) 0.0328(10) Uani 1 1 d . . . . .
H10B H 0.1999 0.7856 0.4151 0.039 Uiso 1 1 calc R U . . .
C11B C 0.24613(11) 0.8624(5) 0.44820(9) 0.0297(9) Uani 1 1 d . . . . .
C12B C 0.28866(10) 0.8653(5) 0.44964(10) 0.0307(9) Uani 1 1 d . . . . .
C13B C 0.30798(11) 0.9412(5) 0.47990(10) 0.0337(10) Uani 1 1 d . . . . .
C14B C 0.34894(12) 0.9462(6) 0.48035(11) 0.0487(12) Uani 1 1 d . . . . .
H14B H 0.3621 0.9969 0.5006 0.058 Uiso 1 1 calc R U . . .
C15B C 0.37067(12) 0.8794(7) 0.45216(12) 0.0583(14) Uani 1 1 d . . . . .
H15B H 0.3986 0.8848 0.4530 0.070 Uiso 1 1 calc R U . . .
C16B C 0.35223(12) 0.8046(6) 0.42260(11) 0.0501(12) Uani 1 1 d . . . . .
H16B H 0.3677 0.7585 0.4033 0.060 Uiso 1 1 calc R U . . .
C17B C 0.31168(11) 0.7952(5) 0.42043(10) 0.0354(10) Uani 1 1 d . . . . .
C18B C 0.29153(10) 0.7174(5) 0.38986(10) 0.0353(10) Uani 1 1 d . . . . .
C19B C 0.37778(13) 0.5528(6) 0.34080(11) 0.0503(12) Uani 1 1 d . . . . .
C20B C 0.46149(15) 0.6699(7) 0.33018(16) 0.0744(16) Uani 1 1 d . . . . .
H20B H 0.4885 0.6246 0.3249 0.089 Uiso 1 1 calc R U . . .
C21B C 0.4505(2) 0.7943(9) 0.2992(2) 0.145(3) Uani 1 1 d . . . . .
H21D H 0.4252 0.8503 0.3046 0.218 Uiso 1 1 calc R U . . .
H21E H 0.4484 0.7278 0.2766 0.218 Uiso 1 1 calc R U . . .
H21F H 0.4708 0.8846 0.2967 0.218 Uiso 1 1 calc R U . . .
C22B C 0.4637(2) 0.7705(9) 0.3662(2) 0.130(3) Uani 1 1 d . . . . .
H22D H 0.4849 0.8574 0.3650 0.195 Uiso 1 1 calc R U . . .
H22E H 0.4689 0.6880 0.3860 0.195 Uiso 1 1 calc R U . . .
H22F H 0.4386 0.8303 0.3706 0.195 Uiso 1 1 calc R U . . .
C23B C 0.44201(16) 0.3347(11) 0.3707(2) 0.138(3) Uani 1 1 d D . . . .
H23B H 0.4443 0.4359 0.3879 0.165 Uiso 1 1 calc R U . . .
C24B C 0.48541(17) 0.2899(9) 0.37380(18) 0.107(2) Uani 1 1 d . . . . .
H24D H 0.4901 0.2254 0.3964 0.161 Uiso 1 1 calc R U . . .
H24E H 0.5009 0.3983 0.3739 0.161 Uiso 1 1 calc R U . . .
H24F H 0.4932 0.2170 0.3531 0.161 Uiso 1 1 calc R U . . .
C25B C 0.4151(2) 0.2482(12) 0.39259(19) 0.154(4) Uani 1 1 d D . . . .
H25D H 0.4069 0.1390 0.3807 0.231 Uiso 1 1 calc R U . . .
H25E H 0.3921 0.3235 0.3965 0.231 Uiso 1 1 calc R U . . .
H25F H 0.4273 0.2209 0.4160 0.231 Uiso 1 1 calc R U . . .
C26B C 0.42814(15) 0.3598(11) 0.2887(2) 0.130(3) Uani 1 1 d D . . . .
H26B H 0.4230 0.4628 0.2725 0.156 Uiso 1 1 calc R U . . .
C27B C 0.39608(15) 0.2558(9) 0.27806(16) 0.098(2) Uani 1 1 d D . . . .
H27D H 0.3997 0.2174 0.2529 0.147 Uiso 1 1 calc R U . . .
H27E H 0.3718 0.3246 0.2799 0.147 Uiso 1 1 calc R U . . .
H27F H 0.3943 0.1529 0.2939 0.147 Uiso 1 1 calc R U . . .
C28B C 0.46824(14) 0.3087(9) 0.27373(15) 0.093(2) Uani 1 1 d . . . . .
H28D H 0.4797 0.2166 0.2890 0.139 Uiso 1 1 calc R U . . .
H28E H 0.4855 0.4116 0.2737 0.139 Uiso 1 1 calc R U . . .
H28F H 0.4653 0.2650 0.2489 0.139 Uiso 1 1 calc R U . . .
C29 C 0.01776(15) 0.4750(8) 0.53311(14) 0.0701(15) Uani 1 1 d . . . . .
H29 H 0.0299 0.4575 0.5560 0.084 Uiso 1 1 calc R U . . .
C30 C 0.03505(14) 0.4120(7) 0.50230(15) 0.0669(15) Uani 1 1 d . . . . .
H30 H 0.0594 0.3514 0.5039 0.080 Uiso 1 1 calc R U . . .
C31 C 0.01758(16) 0.4355(7) 0.46916(15) 0.0704(15) Uani 1 1 d . . . . .
H31 H 0.0297 0.3906 0.4478 0.084 Uiso 1 1 calc R U . . .


_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
Si1A C19A 1.821(5) . ?
Si1A C23A 1.881(5) . ?
Si1A C20A 1.881(5) . ?
Si1A C26A 1.889(6) . ?
C1A C19A 1.213(5) . ?
C1A C2A 1.428(6) . ?
C2A C18A 1.385(5) . ?
C2A C3A 1.464(5) . ?
C3A C4A 1.382(5) . ?
C3A C8A 1.409(5) . ?
C4A C5A 1.380(6) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.381(6) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.383(5) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.382(5) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.466(5) . ?
C9A C10A 1.352(5) . ?
C9A C18A 1.452(5) . ?
C10A C11A 1.430(5) . ?
C10A H10A 0.9500 . ?
C11A C11B 1.406(5) . ?
C11A C12A 1.453(5) . ?
C12A C13A 1.408(5) . ?
C12A C17A 1.434(5) . ?
C13A C14A 1.402(5) . ?
C13A C13B 1.470(5) . ?
C14A C15A 1.375(5) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.377(5) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.395(5) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.430(5) . ?
C20A C21A 1.519(6) . ?
C20A C22A 1.536(6) . ?
C20A H20A 1.0000 . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C23A C24A 1.525(7) . ?
C23A C25A 1.542(7) . ?
C23A H23A 1.0000 . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A H25C 0.9800 . ?
C26A C27A 1.440(8) . ?
C26A C28A 1.459(8) . ?
C26A H26A 1.0000 . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
Si1B C19B 1.836(5) . ?
Si1B C23B 1.838(6) . ?
Si1B C26B 1.844(6) . ?
Si1B C20B 1.857(5) . ?
C1B C19B 1.213(5) . ?
C1B C2B 1.413(6) . ?
C2B C18B 1.386(5) . ?
C2B C3B 1.469(5) . ?
C3B C4B 1.380(5) . ?
C3B C8B 1.403(5) . ?
C4B C5B 1.387(6) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.388(6) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.395(6) . ?
C6B H6B 0.9500 . ?
C7B C8B 1.375(5) . ?
C7B H7B 0.9500 . ?
C8B C9B 1.469(5) . ?
C9B C10B 1.352(5) . ?
C9B C18B 1.447(5) . ?
C10B C11B 1.440(5) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.447(5) . ?
C12B C13B 1.417(5) . ?
C12B C17B 1.434(5) . ?
C13B C14B 1.393(5) . ?
C14B C15B 1.372(6) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.380(6) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.383(5) . ?
C16B H16B 0.9500 . ?
C17B C18B 1.445(5) . ?
C20B C21B 1.528(8) . ?
C20B C22B 1.534(8) . ?
C20B H20B 1.0000 . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C23B C25B 1.386(8) . ?
C23B C24B 1.519(7) . ?
C23B H23B 1.0000 . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C25B H25D 0.9800 . ?
C25B H25E 0.9800 . ?
C25B H25F 0.9800 . ?
C26B C27B 1.403(7) . ?
C26B C28B 1.521(6) . ?
C26B H26B 1.0000 . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C29 C30 1.365(7) . ?
C29 C31 1.384(7) 5_566 ?
C29 H29 0.9500 . ?
C30 C31 1.370(7) . ?
C30 H30 0.9500 . ?
C31 C29 1.384(7) 5_566 ?
C31 H31 0.9500 . ?

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
C19A Si1A C23A 107.3(2) . . ?
C19A Si1A C20A 109.3(2) . . ?
C23A Si1A C20A 112.7(2) . . ?
C19A Si1A C26A 103.7(2) . . ?
C23A Si1A C26A 110.0(3) . . ?
C20A Si1A C26A 113.3(3) . . ?
C19A C1A C2A 173.7(4) . . ?
C18A C2A C1A 130.1(4) . . ?
C18A C2A C3A 109.0(3) . . ?
C1A C2A C3A 120.9(3) . . ?
C4A C3A C8A 120.5(4) . . ?
C4A C3A C2A 131.3(4) . . ?
C8A C3A C2A 108.1(3) . . ?
C5A C4A C3A 118.4(4) . . ?
C5A C4A H4A 120.8 . . ?
C3A C4A H4A 120.8 . . ?
C4A C5A C6A 121.2(4) . . ?
C4A C5A H5A 119.4 . . ?
C6A C5A H5A 119.4 . . ?
C5A C6A C7A 121.0(4) . . ?
C5A C6A H6A 119.5 . . ?
C7A C6A H6A 119.5 . . ?
C8A C7A C6A 118.5(4) . . ?
C8A C7A H7A 120.7 . . ?
C6A C7A H7A 120.7 . . ?
C7A C8A C3A 120.4(3) . . ?
C7A C8A C9A 132.4(4) . . ?
C3A C8A C9A 107.2(3) . . ?
C10A C9A C18A 121.7(3) . . ?
C10A C9A C8A 130.7(4) . . ?
C18A C9A C8A 107.6(3) . . ?
C9A C10A C11A 121.6(4) . . ?
C9A C10A H10A 119.2 . . ?
C11A C10A H10A 119.2 . . ?
C11B C11A C10A 121.6(3) . . ?
C11B C11A C12A 120.2(3) . . ?
C10A C11A C12A 118.2(3) . . ?
C13A C12A C17A 119.7(3) . . ?
C13A C12A C11A 119.9(3) . . ?
C17A C12A C11A 120.4(3) . . ?
C14A C13A C12A 118.8(4) . . ?
C14A C13A C13B 121.2(3) . . ?
C12A C13A C13B 120.0(3) . . ?
C15A C14A C13A 121.2(4) . . ?
C15A C14A H14A 119.4 . . ?
C13A C14A H14A 119.4 . . ?
C14A C15A C16A 120.6(4) . . ?
C14A C15A H15A 119.7 . . ?
C16A C15A H15A 119.7 . . ?
C15A C16A C17A 121.0(4) . . ?
C15A C16A H16A 119.5 . . ?
C17A C16A H16A 119.5 . . ?
C16A C17A C18A 122.2(3) . . ?
C16A C17A C12A 118.7(3) . . ?
C18A C17A C12A 119.1(3) . . ?
C2A C18A C17A 133.0(4) . . ?
C2A C18A C9A 108.1(3) . . ?
C17A C18A C9A 118.8(3) . . ?
C1A C19A Si1A 172.9(4) . . ?
C21A C20A C22A 110.5(4) . . ?
C21A C20A Si1A 114.9(3) . . ?
C22A C20A Si1A 113.2(3) . . ?
C21A C20A H20A 105.8 . . ?
C22A C20A H20A 105.8 . . ?
Si1A C20A H20A 105.8 . . ?
C20A C21A H21A 109.5 . . ?
C20A C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
C20A C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C20A C22A H22A 109.5 . . ?
C20A C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
C20A C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C24A C23A C25A 109.8(5) . . ?
C24A C23A Si1A 113.0(4) . . ?
C25A C23A Si1A 111.9(4) . . ?
C24A C23A H23A 107.3 . . ?
C25A C23A H23A 107.3 . . ?
Si1A C23A H23A 107.3 . . ?
C23A C24A H24A 109.5 . . ?
C23A C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
C23A C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C23A C25A H25A 109.5 . . ?
C23A C25A H25B 109.5 . . ?
H25A C25A H25B 109.5 . . ?
C23A C25A H25C 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
C27A C26A C28A 111.8(6) . . ?
C27A C26A Si1A 117.2(5) . . ?
C28A C26A Si1A 112.8(4) . . ?
C27A C26A H26A 104.5 . . ?
C28A C26A H26A 104.5 . . ?
Si1A C26A H26A 104.5 . . ?
C26A C27A H27A 109.5 . . ?
C26A C27A H27B 109.5 . . ?
H27A C27A H27B 109.5 . . ?
C26A C27A H27C 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C26A C28A H28A 109.5 . . ?
C26A C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
C26A C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C19B Si1B C23B 107.2(3) . . ?
C19B Si1B C26B 107.3(2) . . ?
C23B Si1B C26B 112.7(4) . . ?
C19B Si1B C20B 109.1(2) . . ?
C23B Si1B C20B 110.2(3) . . ?
C26B Si1B C20B 110.1(3) . . ?
C19B C1B C2B 177.4(5) . . ?
C18B C2B C1B 129.0(4) . . ?
C18B C2B C3B 107.9(3) . . ?
C1B C2B C3B 123.1(4) . . ?
C4B C3B C8B 120.6(4) . . ?
C4B C3B C2B 130.5(4) . . ?
C8B C3B C2B 108.9(3) . . ?
C3B C4B C5B 118.5(4) . . ?
C3B C4B H4B 120.8 . . ?
C5B C4B H4B 120.8 . . ?
C4B C5B C6B 121.0(4) . . ?
C4B C5B H5B 119.5 . . ?
C6B C5B H5B 119.5 . . ?
C5B C6B C7B 120.6(4) . . ?
C5B C6B H6B 119.7 . . ?
C7B C6B H6B 119.7 . . ?
C8B C7B C6B 118.4(4) . . ?
C8B C7B H7B 120.8 . . ?
C6B C7B H7B 120.8 . . ?
C7B C8B C3B 120.9(4) . . ?
C7B C8B C9B 132.1(4) . . ?
C3B C8B C9B 107.0(3) . . ?
C10B C9B C18B 121.2(4) . . ?
C10B C9B C8B 131.5(4) . . ?
C18B C9B C8B 107.3(3) . . ?
C9B C10B C11B 122.1(3) . . ?
C9B C10B H10B 119.0 . . ?
C11B C10B H10B 119.0 . . ?
C11A C11B C10B 121.6(3) . . ?
C11A C11B C12B 120.5(3) . . ?
C10B C11B C12B 117.9(3) . . ?
C13B C12B C17B 119.3(3) . . ?
C13B C12B C11B 119.9(3) . . ?
C17B C12B C11B 120.8(3) . . ?
C14B C13B C12B 119.0(4) . . ?
C14B C13B C13A 121.5(4) . . ?
C12B C13B C13A 119.5(3) . . ?
C15B C14B C13B 121.3(4) . . ?
C15B C14B H14B 119.4 . . ?
C13B C14B H14B 119.4 . . ?
C14B C15B C16B 120.4(4) . . ?
C14B C15B H15B 119.8 . . ?
C16B C15B H15B 119.8 . . ?
C15B C16B C17B 121.3(4) . . ?
C15B C16B H16B 119.3 . . ?
C17B C16B H16B 119.3 . . ?
C16B C17B C12B 118.8(4) . . ?
C16B C17B C18B 122.6(4) . . ?
C12B C17B C18B 118.6(3) . . ?
C2B C18B C17B 131.7(3) . . ?
C2B C18B C9B 109.0(3) . . ?
C17B C18B C9B 119.3(3) . . ?
C1B C19B Si1B 174.5(4) . . ?
C21B C20B C22B 110.3(5) . . ?
C21B C20B Si1B 112.1(5) . . ?
C22B C20B Si1B 112.7(4) . . ?
C21B C20B H20B 107.2 . . ?
C22B C20B H20B 107.2 . . ?
Si1B C20B H20B 107.2 . . ?
C20B C21B H21D 109.5 . . ?
C20B C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
C20B C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C20B C22B H22D 109.5 . . ?
C20B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C20B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C25B C23B C24B 119.5(6) . . ?
C25B C23B Si1B 123.8(5) . . ?
C24B C23B Si1B 115.9(5) . . ?
C25B C23B H23B 92.9 . . ?
C24B C23B H23B 92.9 . . ?
Si1B C23B H23B 92.9 . . ?
C23B C24B H24D 109.5 . . ?
C23B C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
C23B C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C23B C25B H25D 109.5 . . ?
C23B C25B H25E 109.5 . . ?
H25D C25B H25E 109.5 . . ?
C23B C25B H25F 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
C27B C26B C28B 116.9(5) . . ?
C27B C26B Si1B 121.2(4) . . ?
C28B C26B Si1B 116.0(4) . . ?
C27B C26B H26B 98.1 . . ?
C28B C26B H26B 98.1 . . ?
Si1B C26B H26B 98.1 . . ?
C26B C27B H27D 109.5 . . ?
C26B C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
C26B C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C26B C28B H28D 109.5 . . ?
C26B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C26B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C30 C29 C31 119.8(5) . 5_566 ?
C30 C29 H29 120.1 . . ?
C31 C29 H29 120.1 5_566 . ?
C29 C30 C31 120.5(5) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C30 C31 C29 119.7(5) . 5_566 ?
C30 C31 H31 120.2 . . ?
C29 C31 H31 120.2 5_566 . ?

_refine_diff_density_max         0.436
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.110



