# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2017

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1565958'
_audit_update_record             
;
2017-08-16 deposited with the CCDC.
2017-11-21 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 H36 O2'
_chemical_formula_weight         476.63

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      orthorhombic
_space_group_IT_number           73
_space_group_name_H-M_alt        'I b c a'
_space_group_name_Hall           '-I 2b 2c'

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

_cell_length_a                   16.6206(18)
_cell_length_b                   17.1087(18)
_cell_length_c                   18.788(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5342.5(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    3035
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      27.00

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_F_000             2048
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.330
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.072
_shelx_estimated_absorpt_T_min   0.966
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15015
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.168
_diffrn_reflns_theta_max         27.587
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3092
_reflns_number_gt                2314
_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_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)+(0.0352P)²+3.1552P] 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         3092
_refine_ls_number_parameters     165
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0392
_refine_ls_wR_factor_ref         0.0925
_refine_ls_wR_factor_gt          0.0841
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_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_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
C1 C 0.98403(9) 0.60559(8) 0.03365(8) 0.0295(3) Uani 1 1 d . . . . .
H1A H 0.9453 0.5717 0.0093 0.044 Uiso 1 1 calc R U . . .
H1B H 1.0264 0.5735 0.0551 0.044 Uiso 1 1 calc R U . . .
H1C H 1.0080 0.6419 -0.0007 0.044 Uiso 1 1 calc R U . . .
C2 C 0.94111(8) 0.65174(8) 0.09161(7) 0.0234(3) Uani 1 1 d . . . . .
H2A H 0.9812 0.6830 0.1183 0.028 Uiso 1 1 calc R U . . .
H2B H 0.9158 0.6148 0.1254 0.028 Uiso 1 1 calc R U . . .
C3 C 0.87678(8) 0.70614(8) 0.06188(7) 0.0218(3) Uani 1 1 d . . . . .
H3A H 0.9010 0.7395 0.0245 0.026 Uiso 1 1 calc R U . . .
H3B H 0.8339 0.6744 0.0394 0.026 Uiso 1 1 calc R U . . .
C4 C 0.83976(7) 0.75774(7) 0.11831(7) 0.0200(3) Uani 1 1 d . . . . .
H4A H 0.8149 0.7254 0.1561 0.024 Uiso 1 1 calc R U . . .
H4B H 0.8815 0.7913 0.1403 0.024 Uiso 1 1 calc R U . . .
C5 C 0.73184(7) 0.85039(7) 0.12691(6) 0.0170(3) Uani 1 1 d . . . . .
C6 C 0.66884(7) 0.88912(7) 0.09294(7) 0.0187(3) Uani 1 1 d . . . . .
H6 H 0.6615 0.8834 0.0431 0.022 Uiso 1 1 calc R U . . .
C7 C 0.61681(7) 0.93604(7) 0.13174(7) 0.0178(3) Uani 1 1 d . . . . .
H7 H 0.5736 0.9616 0.1082 0.021 Uiso 1 1 calc R U . . .
C8 C 0.62710(7) 0.94620(7) 0.20521(6) 0.0165(3) Uani 1 1 d . . . . .
C9 C 0.69103(7) 0.90747(7) 0.23739(6) 0.0173(3) Uani 1 1 d . . . . .
H9 H 0.6995 0.9143 0.2870 0.021 Uiso 1 1 calc R U . . .
C10 C 0.74295(7) 0.85918(7) 0.19974(6) 0.0173(3) Uani 1 1 d . . . . .
H10 H 0.7854 0.8326 0.2234 0.021 Uiso 1 1 calc R U . . .
C11 C 0.57680(10) 1.0000 0.2500 0.0174(4) Uani 1 2 d S T P . .
C12 C 0.49537(11) 1.0000 0.2500 0.0180(4) Uani 1 2 d S T P . .
C13 C 0.44615(7) 1.05619(7) 0.29283(6) 0.0184(3) Uani 1 1 d . . . . .
C14 C 0.45798(7) 1.13697(7) 0.29033(7) 0.0208(3) Uani 1 1 d . . . . .
H14 H 0.4989 1.1579 0.2606 0.025 Uiso 1 1 calc R U . . .
C15 C 0.41062(8) 1.18700(8) 0.33069(7) 0.0236(3) Uani 1 1 d . . . . .
H15 H 0.4191 1.2419 0.3283 0.028 Uiso 1 1 calc R U . . .
C16 C 0.35097(8) 1.15709(8) 0.37454(7) 0.0238(3) Uani 1 1 d . . . . .
H16 H 0.3192 1.1913 0.4028 0.029 Uiso 1 1 calc R U . . .
C17 C 0.33783(8) 1.07728(8) 0.37705(7) 0.0234(3) Uani 1 1 d . . . . .
H17 H 0.2969 1.0567 0.4070 0.028 Uiso 1 1 calc R U . . .
C18 C 0.38436(7) 1.02707(8) 0.33592(7) 0.0210(3) Uani 1 1 d . . . . .
H18 H 0.3741 0.9725 0.3371 0.025 Uiso 1 1 calc R U . . .
O1 O 0.77991(5) 0.80497(5) 0.08415(4) 0.0206(2) 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
C1 C2 1.5225(18) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.5237(18) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.5106(17) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 O1 1.4333(14) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 O1 1.3739(14) . ?
C5 C10 1.3891(17) . ?
C5 C6 1.3938(17) . ?
C6 C7 1.3869(17) . ?
C6 H6 0.9500 . ?
C7 C8 1.4019(17) . ?
C7 H7 0.9500 . ?
C8 C9 1.3906(17) . ?
C8 C11 1.5013(15) . ?
C9 C10 1.3884(17) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.353(2) . ?
C11 C8 1.5013(15) 2_575 ?
C12 C13 1.4969(15) 2_575 ?
C12 C13 1.4970(15) . ?
C13 C14 1.3968(18) . ?
C13 C18 1.3994(17) . ?
C14 C15 1.3882(18) . ?
C14 H14 0.9500 . ?
C15 C16 1.3870(19) . ?
C15 H15 0.9500 . ?
C16 C17 1.3836(19) . ?
C16 H16 0.9500 . ?
C17 C18 1.3903(18) . ?
C17 H17 0.9500 . ?
C18 H18 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
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C1 C2 C3 112.54(11) . . ?
C1 C2 H2A 109.1 . . ?
C3 C2 H2A 109.1 . . ?
C1 C2 H2B 109.1 . . ?
C3 C2 H2B 109.1 . . ?
H2A C2 H2B 107.8 . . ?
C4 C3 C2 112.67(11) . . ?
C4 C3 H3A 109.1 . . ?
C2 C3 H3A 109.1 . . ?
C4 C3 H3B 109.1 . . ?
C2 C3 H3B 109.1 . . ?
H3A C3 H3B 107.8 . . ?
O1 C4 C3 107.32(10) . . ?
O1 C4 H4A 110.2 . . ?
C3 C4 H4A 110.2 . . ?
O1 C4 H4B 110.2 . . ?
C3 C4 H4B 110.2 . . ?
H4A C4 H4B 108.5 . . ?
O1 C5 C10 124.05(11) . . ?
O1 C5 C6 115.98(11) . . ?
C10 C5 C6 119.96(11) . . ?
C7 C6 C5 120.20(11) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C6 C7 C8 120.88(11) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 H7 119.6 . . ?
C9 C8 C7 117.53(11) . . ?
C9 C8 C11 118.30(10) . . ?
C7 C8 C11 124.05(10) . . ?
C10 C9 C8 122.49(11) . . ?
C10 C9 H9 118.8 . . ?
C8 C9 H9 118.8 . . ?
C9 C10 C5 118.92(11) . . ?
C9 C10 H10 120.5 . . ?
C5 C10 H10 120.5 . . ?
C12 C11 C8 123.84(7) . 2_575 ?
C12 C11 C8 123.84(7) . . ?
C8 C11 C8 112.32(14) 2_575 . ?
C11 C12 C13 123.12(7) . 2_575 ?
C11 C12 C13 123.12(7) . . ?
C13 C12 C13 113.75(15) 2_575 . ?
C14 C13 C18 118.36(11) . . ?
C14 C13 C12 122.71(11) . . ?
C18 C13 C12 118.91(11) . . ?
C15 C14 C13 120.79(12) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C16 C15 C14 120.15(12) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C17 C16 C15 119.82(12) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C18 120.19(12) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C13 120.65(12) . . ?
C17 C18 H18 119.7 . . ?
C13 C18 H18 119.7 . . ?
C5 O1 C4 117.43(9) . . ?

_refine_diff_density_max         0.251
_refine_diff_density_min         -0.192
_refine_diff_density_rms         0.039



####################################################################### 
# 
# 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_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1565959'
_audit_update_record             
;
2017-08-16 deposited with the CCDC.
2017-11-21 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 H36 O2'
_chemical_formula_weight         476.63

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           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   13.6584(13)
_cell_length_b                   5.7107(6)
_cell_length_c                   36.606(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.414(2)
_cell_angle_gamma                90
_cell_volume                     2808.2(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    2674
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      22.58

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.127
_exptl_crystal_F_000             1024
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.068
_shelx_estimated_absorpt_T_min   0.988
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13347
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         2.263
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5072
_reflns_number_gt                3460
_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_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)+(0.0727P)²+1.0101P] 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         5072
_refine_ls_number_parameters     379
_refine_ls_number_restraints     196
_refine_ls_R_factor_all          0.0841
_refine_ls_R_factor_gt           0.0551
_refine_ls_wR_factor_ref         0.1596
_refine_ls_wR_factor_gt          0.1383
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.088
_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
C1 C 1.01124(14) 0.8430(4) 0.19383(6) 0.0442(5) Uani 1 1 d . . . . .
H1 H 0.9736 0.9830 0.1938 0.053 Uiso 1 1 calc R U . . .
C2 C 1.06434(16) 0.7581(5) 0.22689(6) 0.0550(6) Uani 1 1 d . . . . .
H2 H 1.0626 0.8396 0.2494 0.066 Uiso 1 1 calc R U . . .
C3 C 1.11985(17) 0.5563(5) 0.22750(7) 0.0599(7) Uani 1 1 d . . . . .
H3 H 1.1558 0.4975 0.2503 0.072 Uiso 1 1 calc R U . . .
C4 C 1.12277(17) 0.4404(5) 0.19464(7) 0.0612(7) Uani 1 1 d . . . . .
H4 H 1.1606 0.3006 0.1948 0.073 Uiso 1 1 calc R U . . .
C5 C 1.07061(16) 0.5275(4) 0.16143(6) 0.0511(6) Uani 1 1 d . . . . .
H5 H 1.0749 0.4496 0.1388 0.061 Uiso 1 1 calc R U . . .
C6 C 1.01219(14) 0.7265(4) 0.16068(6) 0.0383(5) Uani 1 1 d . . . . .
C7 C 0.95319(14) 0.8114(3) 0.12453(5) 0.0372(5) Uani 1 1 d . . . . .
C8 C 1.01346(15) 0.8512(4) 0.09485(6) 0.0402(5) Uani 1 1 d . . . . .
C9 C 1.10025(17) 0.9835(4) 0.10278(7) 0.0552(6) Uani 1 1 d . . . . .
H9 H 1.1209 1.0451 0.1271 0.066 Uiso 1 1 calc R U . . .
C10 C 1.1568(2) 1.0264(6) 0.07578(8) 0.0751(8) Uani 1 1 d . . . . .
H10 H 1.2148 1.1211 0.0815 0.090 Uiso 1 1 calc R U . . .
C11 C 1.1303(2) 0.9342(6) 0.04099(8) 0.0773(9) Uani 1 1 d . . . . .
H11 H 1.1693 0.9647 0.0225 0.093 Uiso 1 1 calc R U . . .
C12 C 1.0466(2) 0.7967(5) 0.03296(7) 0.0730(8) Uani 1 1 d . . . . .
H12 H 1.0285 0.7292 0.0090 0.088 Uiso 1 1 calc R U . . .
C13 C 0.98835(18) 0.7561(4) 0.05964(6) 0.0551(6) Uani 1 1 d . . . . .
H13 H 0.9304 0.6616 0.0537 0.066 Uiso 1 1 calc R U . . .
C14 C 0.85359(14) 0.8485(3) 0.11978(5) 0.0367(5) Uani 1 1 d . . . . .
C15 C 0.79460(14) 0.9609(4) 0.08594(5) 0.0377(5) Uani 1 1 d . . . . .
C16 C 0.82379(16) 1.1655(4) 0.07067(6) 0.0451(5) Uani 1 1 d . . . . .
H16 H 0.8849 1.2366 0.0817 0.054 Uiso 1 1 calc R U . . .
C17 C 0.76658(17) 1.2698(4) 0.03982(6) 0.0508(6) Uani 1 1 d . . . . .
H17 H 0.7886 1.4098 0.0299 0.061 Uiso 1 1 calc R U . . .
C18 C 0.67691(16) 1.1686(5) 0.02361(6) 0.0517(6) Uani 1 1 d . . . . .
C19 C 0.64528(16) 0.9677(5) 0.03890(6) 0.0552(6) Uani 1 1 d . . . . .
H19 H 0.5834 0.8989 0.0282 0.066 Uiso 1 1 calc R U . . .
C20 C 0.70297(15) 0.8660(4) 0.06965(6) 0.0471(6) Uani 1 1 d . . . . .
H20 H 0.6798 0.7284 0.0799 0.056 Uiso 1 1 calc R U . . .
C21 C 0.6438(2) 1.4526(6) -0.02503(7) 0.0862(10) Uani 1 1 d D U . . .
H21A H 0.7054 1.4227 -0.0350 0.103 Uiso 1 1 calc R U . A 1
H21B H 0.6534 1.5914 -0.0086 0.103 Uiso 1 1 calc R U . A 1
C22A C 0.5495(3) 1.4810(10) -0.05732(13) 0.0598(13) Uani 0.676(7) 1 d D U P B 1
H22A H 0.5396 1.3371 -0.0726 0.072 Uiso 0.676(7) 1 calc R U P B 1
H22B H 0.4889 1.5083 -0.0466 0.072 Uiso 0.676(7) 1 calc R U P B 1
C23A C 0.5684(3) 1.6867(9) -0.08079(13) 0.0805(17) Uani 0.676(7) 1 d D U P B 1
H23A H 0.6293 1.6577 -0.0912 0.097 Uiso 0.676(7) 1 calc R U P B 1
H23B H 0.5795 1.8287 -0.0651 0.097 Uiso 0.676(7) 1 calc R U P B 1
C24A C 0.4806(4) 1.7281(15) -0.11248(16) 0.100(2) Uani 0.676(7) 1 d D U P B 1
H24A H 0.4724 1.5917 -0.1290 0.150 Uiso 0.676(7) 1 calc R U P B 1
H24B H 0.4935 1.8675 -0.1265 0.150 Uiso 0.676(7) 1 calc R U P B 1
H24C H 0.4198 1.7515 -0.1023 0.150 Uiso 0.676(7) 1 calc R U P B 1
C22B C 0.5794(6) 1.6177(16) -0.0510(2) 0.050(2) Uani 0.324(7) 1 d D U P B 2
H22C H 0.6180 1.7537 -0.0573 0.060 Uiso 0.324(7) 1 calc R U P B 2
H22D H 0.5224 1.6743 -0.0401 0.060 Uiso 0.324(7) 1 calc R U P B 2
C23B C 0.5447(5) 1.4642(14) -0.0848(2) 0.054(3) Uani 0.324(7) 1 d D U P B 2
H23C H 0.6016 1.4321 -0.0973 0.065 Uiso 0.324(7) 1 calc R U P B 2
H23D H 0.5208 1.3126 -0.0766 0.065 Uiso 0.324(7) 1 calc R U P B 2
C24B C 0.4616(8) 1.579(2) -0.1121(3) 0.072(3) Uani 0.324(7) 1 d D U P B 2
H24D H 0.4096 1.6338 -0.0989 0.108 Uiso 0.324(7) 1 calc R U P B 2
H24E H 0.4332 1.4653 -0.1311 0.108 Uiso 0.324(7) 1 calc R U P B 2
H24F H 0.4884 1.7127 -0.1240 0.108 Uiso 0.324(7) 1 calc R U P B 2
C25 C 0.79464(14) 0.7869(4) 0.14905(5) 0.0364(5) Uani 1 1 d . . . . .
C26 C 0.72713(14) 0.9482(4) 0.15872(6) 0.0399(5) Uani 1 1 d . . . . .
H26 H 0.7165 1.0919 0.1455 0.048 Uiso 1 1 calc R U . . .
C27 C 0.67540(15) 0.9041(4) 0.18701(6) 0.0436(5) Uani 1 1 d . . . . .
H27 H 0.6303 1.0177 0.1932 0.052 Uiso 1 1 calc R U . . .
C28 C 0.68890(15) 0.6941(4) 0.20646(6) 0.0426(5) Uani 1 1 d . . . . .
C29 C 0.75214(15) 0.5263(4) 0.19627(6) 0.0431(5) Uani 1 1 d . . . . .
H29 H 0.7601 0.3798 0.2087 0.052 Uiso 1 1 calc R U . . .
C30 C 0.80391(14) 0.5737(4) 0.16763(6) 0.0408(5) Uani 1 1 d . . . . .
H30 H 0.8466 0.4573 0.1606 0.049 Uiso 1 1 calc R U . . .
C31 C 0.65631(19) 0.4685(5) 0.25811(7) 0.0608(7) Uani 1 1 d D U . . .
H31A H 0.7247 0.4725 0.2728 0.073 Uiso 1 1 calc R U . C 1
H31B H 0.6474 0.3225 0.2433 0.073 Uiso 1 1 calc R U . C 1
C32A C 0.5765(6) 0.489(2) 0.2838(3) 0.055(2) Uani 0.412(6) 1 d D U P D 1
H32A H 0.5799 0.6444 0.2959 0.066 Uiso 0.412(6) 1 calc R U P D 1
H32B H 0.5086 0.4661 0.2693 0.066 Uiso 0.412(6) 1 calc R U P D 1
C33A C 0.6021(7) 0.2937(15) 0.3131(2) 0.076(3) Uani 0.412(6) 1 d D U P D 1
H33A H 0.5499 0.1738 0.3058 0.091 Uiso 0.412(6) 1 calc R U P D 1
H33B H 0.6643 0.2235 0.3078 0.091 Uiso 0.412(6) 1 calc R U P D 1
C34A C 0.6161(10) 0.302(2) 0.3530(2) 0.160(3) Uani 0.412(6) 1 d D U P D 1
H34A H 0.6676 0.1898 0.3636 0.240 Uiso 0.412(6) 1 calc R U P D 1
H34B H 0.5535 0.2629 0.3610 0.240 Uiso 0.412(6) 1 calc R U P D 1
H34C H 0.6368 0.4604 0.3615 0.240 Uiso 0.412(6) 1 calc R U P D 1
C32B C 0.6165(6) 0.4917(19) 0.2936(2) 0.084(2) Uani 0.588(6) 1 d D U P D 2
H32C H 0.5447 0.4526 0.2880 0.101 Uiso 0.588(6) 1 calc R U P D 2
H32D H 0.6216 0.6588 0.3009 0.101 Uiso 0.588(6) 1 calc R U P D 2
C33B C 0.6684(6) 0.3323(13) 0.3311(2) 0.110(2) Uani 0.588(6) 1 d D U P D 2
H33C H 0.7418 0.3211 0.3343 0.133 Uiso 0.588(6) 1 calc R U P D 2
H33D H 0.6478 0.3832 0.3544 0.133 Uiso 0.588(6) 1 calc R U P D 2
C34B C 0.6175(8) 0.1245(18) 0.3151(2) 0.160(3) Uani 0.588(6) 1 d D U P D 2
H34D H 0.5465 0.1367 0.3162 0.240 Uiso 0.588(6) 1 calc R U P D 2
H34E H 0.6456 -0.0133 0.3292 0.240 Uiso 0.588(6) 1 calc R U P D 2
H34F H 0.6258 0.1090 0.2892 0.240 Uiso 0.588(6) 1 calc R U P D 2
O1 O 0.61438(13) 1.2549(4) -0.00677(4) 0.0767(6) Uani 1 1 d . . . . .
O2 O 0.63689(12) 0.6697(3) 0.23489(4) 0.0579(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
C1 C2 1.381(3) . ?
C1 C6 1.386(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.378(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.380(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.386(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.500(3) . ?
C7 C14 1.357(3) . ?
C7 C8 1.494(3) . ?
C8 C13 1.384(3) . ?
C8 C9 1.391(3) . ?
C9 C10 1.382(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.365(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.374(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.386(3) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C25 1.494(3) . ?
C14 C15 1.495(3) . ?
C15 C16 1.385(3) . ?
C15 C20 1.395(3) . ?
C16 C17 1.386(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.387(3) . ?
C17 H17 0.9500 . ?
C18 O1 1.366(3) . ?
C18 C19 1.380(4) . ?
C19 C20 1.380(3) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 O1 1.407(4) . ?
C21 C22B 1.504(8) . ?
C21 C22A 1.591(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22A C23A 1.505(6) . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C23A C24A 1.528(6) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C22B C23B 1.521(9) . ?
C22B H22C 0.9900 . ?
C22B H22D 0.9900 . ?
C23B C24B 1.520(9) . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C25 C30 1.389(3) . ?
C25 C26 1.394(3) . ?
C26 C27 1.378(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.390(3) . ?
C27 H27 0.9500 . ?
C28 O2 1.369(2) . ?
C28 C29 1.385(3) . ?
C29 C30 1.393(3) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 O2 1.426(3) . ?
C31 C32B 1.502(8) . ?
C31 C32A 1.568(9) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32A C33A 1.541(8) . ?
C32A H32A 0.9900 . ?
C32A H32B 0.9900 . ?
C33A C34A 1.440(9) . ?
C33A H33A 0.9900 . ?
C33A H33B 0.9900 . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
C32B C33B 1.691(8) . ?
C32B H32C 0.9900 . ?
C32B H32D 0.9900 . ?
C33B C34B 1.444(9) . ?
C33B H33C 0.9900 . ?
C33B H33D 0.9900 . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 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 120.8(2) . . ?
C2 C1 H1 119.6 . . ?
C6 C1 H1 119.6 . . ?
C3 C2 C1 120.5(2) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C2 C3 C4 119.3(2) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C3 C4 C5 120.1(2) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 121.0(2) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C1 118.2(2) . . ?
C5 C6 C7 119.86(19) . . ?
C1 C6 C7 121.92(18) . . ?
C14 C7 C8 123.67(18) . . ?
C14 C7 C6 122.01(18) . . ?
C8 C7 C6 114.32(16) . . ?
C13 C8 C9 117.8(2) . . ?
C13 C8 C7 122.78(19) . . ?
C9 C8 C7 119.44(19) . . ?
C10 C9 C8 120.8(2) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C11 C10 C9 120.7(3) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C12 119.3(2) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C11 C12 C13 120.4(3) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C8 C13 C12 120.9(2) . . ?
C8 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C7 C14 C25 121.96(18) . . ?
C7 C14 C15 123.44(18) . . ?
C25 C14 C15 114.56(16) . . ?
C16 C15 C20 117.19(19) . . ?
C16 C15 C14 123.05(18) . . ?
C20 C15 C14 119.67(19) . . ?
C15 C16 C17 122.0(2) . . ?
C15 C16 H16 119.0 . . ?
C17 C16 H16 119.0 . . ?
C16 C17 C18 119.6(2) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
O1 C18 C19 115.8(2) . . ?
O1 C18 C17 124.9(2) . . ?
C19 C18 C17 119.4(2) . . ?
C18 C19 C20 120.4(2) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C19 C20 C15 121.4(2) . . ?
C19 C20 H20 119.3 . . ?
C15 C20 H20 119.3 . . ?
O1 C21 C22B 128.2(5) . . ?
O1 C21 C22A 99.9(3) . . ?
O1 C21 H21A 111.8 . . ?
C22A C21 H21A 111.8 . . ?
O1 C21 H21B 111.8 . . ?
C22A C21 H21B 111.8 . . ?
H21A C21 H21B 109.5 . . ?
C23A C22A C21 107.7(4) . . ?
C23A C22A H22A 110.2 . . ?
C21 C22A H22A 110.2 . . ?
C23A C22A H22B 110.2 . . ?
C21 C22A H22B 110.2 . . ?
H22A C22A H22B 108.5 . . ?
C22A C23A C24A 111.2(4) . . ?
C22A C23A H23A 109.4 . . ?
C24A C23A H23A 109.4 . . ?
C22A C23A H23B 109.4 . . ?
C24A C23A H23B 109.4 . . ?
H23A C23A H23B 108.0 . . ?
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 . . ?
C21 C22B C23B 102.3(6) . . ?
C21 C22B H22C 111.3 . . ?
C23B C22B H22C 111.3 . . ?
C21 C22B H22D 111.3 . . ?
C23B C22B H22D 111.3 . . ?
H22C C22B H22D 109.2 . . ?
C24B C23B C22B 111.9(7) . . ?
C24B C23B H23C 109.2 . . ?
C22B C23B H23C 109.2 . . ?
C24B C23B H23D 109.2 . . ?
C22B C23B H23D 109.2 . . ?
H23C C23B H23D 107.9 . . ?
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 . . ?
C30 C25 C26 117.44(18) . . ?
C30 C25 C14 122.96(18) . . ?
C26 C25 C14 119.59(18) . . ?
C27 C26 C25 121.5(2) . . ?
C27 C26 H26 119.2 . . ?
C25 C26 H26 119.2 . . ?
C26 C27 C28 120.26(19) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
O2 C28 C29 124.7(2) . . ?
O2 C28 C27 115.96(19) . . ?
C29 C28 C27 119.37(19) . . ?
C28 C29 C30 119.6(2) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 H29 120.2 . . ?
C25 C30 C29 121.68(19) . . ?
C25 C30 H30 119.2 . . ?
C29 C30 H30 119.2 . . ?
O2 C31 C32B 112.8(4) . . ?
O2 C31 C32A 102.9(4) . . ?
O2 C31 H31A 111.2 . . ?
C32A C31 H31A 111.2 . . ?
O2 C31 H31B 111.2 . . ?
C32A C31 H31B 111.2 . . ?
H31A C31 H31B 109.1 . . ?
C33A C32A C31 105.6(6) . . ?
C33A C32A H32A 110.6 . . ?
C31 C32A H32A 110.6 . . ?
C33A C32A H32B 110.6 . . ?
C31 C32A H32B 110.6 . . ?
H32A C32A H32B 108.8 . . ?
C34A C33A C32A 130.7(10) . . ?
C34A C33A H33A 104.6 . . ?
C32A C33A H33A 104.6 . . ?
C34A C33A H33B 104.6 . . ?
C32A C33A H33B 104.6 . . ?
H33A C33A H33B 105.7 . . ?
C33A C34A H34A 109.5 . . ?
C33A C34A H34B 109.5 . . ?
H34A C34A H34B 109.5 . . ?
C33A C34A H34C 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
C31 C32B C33B 119.3(6) . . ?
C31 C32B H32C 107.5 . . ?
C33B C32B H32C 107.5 . . ?
C31 C32B H32D 107.5 . . ?
C33B C32B H32D 107.5 . . ?
H32C C32B H32D 107.0 . . ?
C34B C33B C32B 90.8(8) . . ?
C34B C33B H33C 113.5 . . ?
C32B C33B H33C 113.5 . . ?
C34B C33B H33D 113.5 . . ?
C32B C33B H33D 113.5 . . ?
H33C C33B H33D 110.8 . . ?
C33B C34B H34D 109.5 . . ?
C33B C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
C33B C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
C18 O1 C21 119.1(2) . . ?
C28 O2 C31 117.96(17) . . ?

_refine_diff_density_max         0.374
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.038



