# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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. 
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data_dddd_a
_database_code_depnum_ccdc_archive 'CCDC 1452070'
_audit_update_record             
;
2016-02-11 deposited with the CCDC.
2016-08-01 downloaded from the CCDC.
;
_audit_creation_date             2016-02-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H36 O3'
_chemical_formula_sum            'C32 H36 O3'
_chemical_formula_weight         468.61
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
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'

_cell_length_a                   10.9865(10)
_cell_length_b                   11.6624(10)
_cell_length_c                   20.9000(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2677.9(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    566(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   0.986
_shelx_estimated_absorpt_T_min   0.986
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    "'not measured'"
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2643
_diffrn_reflns_av_unetI/netI     0.1361
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            29152
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.477
_diffrn_reflns_theta_min         3.208
_diffrn_ambient_temperature      566.3
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.779
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                3904
_reflns_number_total             6127
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.220
_refine_diff_density_min         -0.155
_refine_diff_density_rms         0.039
_refine_ls_abs_structure_details 
;
 Flack x determined using 1085 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -2.5(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         6127
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1081
_refine_ls_R_factor_gt           0.0738
_refine_ls_restrained_S_all      0.957
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+0.2000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2027
_refine_ls_wR_factor_ref         0.2382
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C8(H8)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C11(H11), C12(H12), C15(H15), C16(H16),
 C17(H17), C18(H18), C20(H20), C24(H24)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,
 H28C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C)
2.d Idealised tetrahedral OH refined as rotating group:
 O2(H2), O3(H3A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.9302(6) 0.7139(7) 0.5150(4) 0.110(2) Uani 1 1 d . . . . .
H1A H 0.9798 0.6865 0.5496 0.165 Uiso 1 1 calc GR . . . .
H1B H 0.9706 0.7766 0.4941 0.165 Uiso 1 1 calc GR . . . .
H1C H 0.9173 0.6530 0.4848 0.165 Uiso 1 1 calc GR . . . .
C2 C 0.7532(4) 0.6774(4) 0.5773(2) 0.0651(11) Uani 1 1 d . . . . .
C3 C 0.6485(5) 0.7213(4) 0.6058(2) 0.0704(12) Uani 1 1 d . . . . .
H3 H 0.6253 0.7967 0.5979 0.084 Uiso 1 1 calc R . . . .
C4 C 0.5799(4) 0.6544(4) 0.6451(2) 0.0620(10) Uani 1 1 d . . . . .
H4 H 0.5106 0.6857 0.6638 0.074 Uiso 1 1 calc R . . . .
C5 C 0.6098(4) 0.5407(3) 0.65844(19) 0.0515(9) Uani 1 1 d . . . . .
C6 C 0.7133(4) 0.4992(4) 0.6290(2) 0.0606(10) Uani 1 1 d . . . . .
H6 H 0.7355 0.4232 0.6359 0.073 Uiso 1 1 calc R . . . .
C7 C 0.7853(4) 0.5660(4) 0.5897(2) 0.0700(12) Uani 1 1 d . . . . .
H7 H 0.8556 0.5355 0.5717 0.084 Uiso 1 1 calc R . . . .
C8 C 0.5292(3) 0.4688(3) 0.70107(19) 0.0512(9) Uani 1 1 d . . . . .
H8 H 0.5007 0.5213 0.7345 0.061 Uiso 1 1 calc R . . . .
C9 C 0.6002(4) 0.3759(4) 0.7364(2) 0.0568(10) Uani 1 1 d . . . . .
C10 C 0.6178(4) 0.2685(4) 0.7111(2) 0.0651(11) Uani 1 1 d . . . . .
C11 C 0.6892(5) 0.1862(5) 0.7432(3) 0.0836(16) Uani 1 1 d . . . . .
H11 H 0.6994 0.1138 0.7254 0.100 Uiso 1 1 calc R . . . .
C12 C 0.7429(5) 0.2111(6) 0.7995(3) 0.095(2) Uani 1 1 d . . . . .
H12 H 0.7900 0.1559 0.8199 0.114 Uiso 1 1 calc R . . . .
C13 C 0.7287(4) 0.3184(6) 0.8273(3) 0.0808(15) Uani 1 1 d . . . . .
C14 C 0.6579(4) 0.4022(5) 0.7956(2) 0.0659(12) Uani 1 1 d . . . . .
C15 C 0.6487(6) 0.5107(6) 0.8250(2) 0.0845(15) Uani 1 1 d . . . . .
H15 H 0.6029 0.5677 0.8052 0.101 Uiso 1 1 calc R . . . .
C16 C 0.7056(7) 0.5344(7) 0.8820(3) 0.116(3) Uani 1 1 d . . . . .
H16 H 0.6975 0.6067 0.9003 0.140 Uiso 1 1 calc R . . . .
C17 C 0.7749(8) 0.4515(11) 0.9124(4) 0.134(4) Uani 1 1 d . . . . .
H17 H 0.8132 0.4679 0.9510 0.160 Uiso 1 1 calc R . . . .
C18 C 0.7863(6) 0.3465(10) 0.8855(4) 0.118(3) Uani 1 1 d . . . . .
H18 H 0.8334 0.2913 0.9060 0.142 Uiso 1 1 calc R . . . .
C19 C 0.4144(3) 0.4271(3) 0.66755(19) 0.0527(9) Uani 1 1 d . . . . .
C20 C 0.3169(4) 0.3899(4) 0.7040(2) 0.0551(9) Uani 1 1 d . . . . .
H20 H 0.3252 0.3890 0.7483 0.066 Uiso 1 1 calc R . . . .
C21 C 0.2073(4) 0.3537(4) 0.6778(2) 0.0592(10) Uani 1 1 d . . . . .
C22 C 0.2019(4) 0.3496(4) 0.6106(2) 0.0625(11) Uani 1 1 d . . . . .
C23 C 0.2968(4) 0.3874(4) 0.5710(2) 0.0597(10) Uani 1 1 d . . . . .
C24 C 0.4011(4) 0.4271(3) 0.6016(2) 0.0566(9) Uani 1 1 d . . . . .
H24 H 0.4647 0.4548 0.5766 0.068 Uiso 1 1 calc R . . . .
C25 C 0.2858(5) 0.3849(4) 0.4978(2) 0.0697(12) Uani 1 1 d . . . . .
C26 C 0.3998(6) 0.4373(6) 0.4664(2) 0.0858(15) Uani 1 1 d . . . . .
H26A H 0.4060 0.5168 0.4780 0.129 Uiso 1 1 calc GR . . . .
H26B H 0.3935 0.4307 0.4208 0.129 Uiso 1 1 calc GR . . . .
H26C H 0.4709 0.3972 0.4810 0.129 Uiso 1 1 calc GR . . . .
C27 C 0.1767(6) 0.4576(6) 0.4754(3) 0.0983(19) Uani 1 1 d . . . . .
H27A H 0.1032 0.4279 0.4938 0.147 Uiso 1 1 calc GR . . . .
H27B H 0.1711 0.4546 0.4296 0.147 Uiso 1 1 calc GR . . . .
H27C H 0.1879 0.5357 0.4888 0.147 Uiso 1 1 calc GR . . . .
C28 C 0.2766(7) 0.2614(5) 0.4738(3) 0.0910(17) Uani 1 1 d . . . . .
H28A H 0.3444 0.2179 0.4897 0.137 Uiso 1 1 calc GR . . . .
H28B H 0.2777 0.2608 0.4279 0.137 Uiso 1 1 calc GR . . . .
H28C H 0.2021 0.2278 0.4888 0.137 Uiso 1 1 calc GR . . . .
C29 C 0.0982(4) 0.3230(5) 0.7205(3) 0.0727(13) Uani 1 1 d . . . . .
C30 C 0.0716(7) 0.1954(6) 0.7175(5) 0.138(4) Uani 1 1 d . . . . .
H30A H 0.1450 0.1532 0.7256 0.207 Uiso 1 1 calc GR . . . .
H30B H 0.0412 0.1762 0.6758 0.207 Uiso 1 1 calc GR . . . .
H30C H 0.0117 0.1760 0.7492 0.207 Uiso 1 1 calc GR . . . .
C31 C 0.1225(6) 0.3540(10) 0.7899(3) 0.136(4) Uani 1 1 d . . . . .
H31A H 0.0486 0.3468 0.8140 0.204 Uiso 1 1 calc GR . . . .
H31B H 0.1513 0.4316 0.7923 0.204 Uiso 1 1 calc GR . . . .
H31C H 0.1830 0.3033 0.8071 0.204 Uiso 1 1 calc GR . . . .
C32 C -0.0149(5) 0.3915(6) 0.7013(3) 0.0991(19) Uani 1 1 d . . . . .
H32A H -0.0423 0.3668 0.6600 0.149 Uiso 1 1 calc GR . . . .
H32B H 0.0048 0.4717 0.6998 0.149 Uiso 1 1 calc GR . . . .
H32C H -0.0782 0.3791 0.7322 0.149 Uiso 1 1 calc GR . . . .
O1 O 0.8166(4) 0.7516(3) 0.5392(2) 0.0918(12) Uani 1 1 d . . . . .
O2 O 0.5710(4) 0.2313(3) 0.65425(18) 0.0828(10) Uani 1 1 d . . . . .
H2 H 0.5247 0.2799 0.6398 0.124 Uiso 1 1 calc GR . . . .
O3 O 0.1000(3) 0.3061(4) 0.5807(2) 0.0958(12) Uani 1 1 d . . . . .
H3A H 0.0432 0.3041 0.6061 0.144 Uiso 1 1 calc GR . . . .


_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 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 O1 1.417(7) . ?
C2 C3 1.394(7) . ?
C2 C7 1.371(7) . ?
C2 O1 1.366(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.362(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.395(6) . ?
C5 C6 1.381(6) . ?
C5 C8 1.509(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.382(6) . ?
C7 H7 0.9300 . ?
C8 H8 0.9800 . ?
C8 C9 1.525(6) . ?
C8 C19 1.523(5) . ?
C9 C10 1.373(7) . ?
C9 C14 1.425(6) . ?
C10 C11 1.410(7) . ?
C10 O2 1.365(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.347(10) . ?
C12 H12 0.9300 . ?
C12 C13 1.388(10) . ?
C13 C14 1.413(7) . ?
C13 C18 1.410(10) . ?
C14 C15 1.410(8) . ?
C15 H15 0.9300 . ?
C15 C16 1.373(8) . ?
C16 H16 0.9300 . ?
C16 C17 1.385(12) . ?
C17 H17 0.9300 . ?
C17 C18 1.353(13) . ?
C18 H18 0.9300 . ?
C19 C20 1.385(6) . ?
C19 C24 1.387(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.388(6) . ?
C21 C22 1.406(7) . ?
C21 C29 1.537(6) . ?
C22 C23 1.402(6) . ?
C22 O3 1.380(5) . ?
C23 C24 1.390(6) . ?
C23 C25 1.535(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.540(8) . ?
C25 C27 1.541(8) . ?
C25 C28 1.529(8) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.519(9) . ?
C29 C31 1.517(9) . ?
C29 C32 1.531(7) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
O2 H2 0.8200 . ?
O3 H3A 0.8200 . ?

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
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
C7 C2 C3 118.7(4) . . ?
O1 C2 C3 115.9(4) . . ?
O1 C2 C7 125.4(5) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.3(4) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 118.8 . . ?
C3 C4 C5 122.4(4) . . ?
C5 C4 H4 118.8 . . ?
C4 C5 C8 120.5(4) . . ?
C6 C5 C4 116.0(4) . . ?
C6 C5 C8 123.4(4) . . ?
C5 C6 H6 118.7 . . ?
C5 C6 C7 122.6(4) . . ?
C7 C6 H6 118.7 . . ?
C2 C7 C6 120.0(5) . . ?
C2 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C5 C8 H8 105.2 . . ?
C5 C8 C9 112.4(3) . . ?
C5 C8 C19 113.0(3) . . ?
C9 C8 H8 105.2 . . ?
C19 C8 H8 105.2 . . ?
C19 C8 C9 114.8(3) . . ?
C10 C9 C8 122.3(4) . . ?
C10 C9 C14 117.9(4) . . ?
C14 C9 C8 119.7(4) . . ?
C9 C10 C11 121.1(5) . . ?
O2 C10 C9 124.9(4) . . ?
O2 C10 C11 114.0(5) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 C10 120.8(6) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.7(5) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 C14 119.3(5) . . ?
C12 C13 C18 121.3(6) . . ?
C18 C13 C14 119.4(7) . . ?
C13 C14 C9 120.2(5) . . ?
C15 C14 C9 122.6(5) . . ?
C15 C14 C13 117.1(5) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 C14 121.7(7) . . ?
C16 C15 H15 119.1 . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C17 120.5(8) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 120.3 . . ?
C18 C17 C16 119.5(7) . . ?
C18 C17 H17 120.3 . . ?
C13 C18 H18 119.1 . . ?
C17 C18 C13 121.8(7) . . ?
C17 C18 H18 119.1 . . ?
C20 C19 C8 119.2(3) . . ?
C20 C19 C24 117.8(4) . . ?
C24 C19 C8 123.0(3) . . ?
C19 C20 H20 118.4 . . ?
C19 C20 C21 123.3(4) . . ?
C21 C20 H20 118.4 . . ?
C20 C21 C22 116.2(4) . . ?
C20 C21 C29 121.2(4) . . ?
C22 C21 C29 122.6(4) . . ?
C23 C22 C21 123.2(4) . . ?
O3 C22 C21 120.0(4) . . ?
O3 C22 C23 116.8(4) . . ?
C22 C23 C25 121.6(4) . . ?
C24 C23 C22 116.5(4) . . ?
C24 C23 C25 121.9(4) . . ?
C19 C24 C23 122.9(4) . . ?
C19 C24 H24 118.5 . . ?
C23 C24 H24 118.5 . . ?
C23 C25 C26 110.7(4) . . ?
C23 C25 C27 110.7(5) . . ?
C26 C25 C27 106.5(4) . . ?
C28 C25 C23 110.5(4) . . ?
C28 C25 C26 106.7(5) . . ?
C28 C25 C27 111.5(5) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C21 110.8(5) . . ?
C30 C29 C32 110.1(5) . . ?
C31 C29 C21 111.2(4) . . ?
C31 C29 C30 107.9(7) . . ?
C31 C29 C32 105.6(6) . . ?
C32 C29 C21 111.0(4) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C2 O1 C1 117.4(5) . . ?
C10 O2 H2 109.5 . . ?
C22 O3 H3A 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 C3 C4 C5 -0.4(7) . . . . ?
C3 C2 C7 C6 1.0(7) . . . . ?
C3 C2 O1 C1 173.4(5) . . . . ?
C3 C4 C5 C6 -0.3(6) . . . . ?
C3 C4 C5 C8 -178.5(4) . . . . ?
C4 C5 C6 C7 1.3(6) . . . . ?
C4 C5 C8 C9 -151.4(4) . . . . ?
C4 C5 C8 C19 76.8(5) . . . . ?
C5 C6 C7 C2 -1.8(7) . . . . ?
C5 C8 C9 C10 -89.5(5) . . . . ?
C5 C8 C9 C14 86.0(4) . . . . ?
C5 C8 C19 C20 -161.5(4) . . . . ?
C5 C8 C19 C24 16.9(5) . . . . ?
C6 C5 C8 C9 30.5(5) . . . . ?
C6 C5 C8 C19 -101.3(4) . . . . ?
C7 C2 C3 C4 0.0(7) . . . . ?
C7 C2 O1 C1 -5.7(8) . . . . ?
C8 C5 C6 C7 179.5(4) . . . . ?
C8 C9 C10 C11 176.6(4) . . . . ?
C8 C9 C10 O2 -2.8(7) . . . . ?
C8 C9 C14 C13 -177.0(4) . . . . ?
C8 C9 C14 C15 2.5(6) . . . . ?
C8 C19 C20 C21 177.9(4) . . . . ?
C8 C19 C24 C23 179.1(4) . . . . ?
C9 C8 C19 C20 67.9(5) . . . . ?
C9 C8 C19 C24 -113.7(4) . . . . ?
C9 C10 C11 C12 -0.5(7) . . . . ?
C9 C14 C15 C16 -179.7(5) . . . . ?
C10 C9 C14 C13 -1.2(6) . . . . ?
C10 C9 C14 C15 178.3(4) . . . . ?
C10 C11 C12 C13 0.3(8) . . . . ?
C11 C12 C13 C14 -0.5(8) . . . . ?
C11 C12 C13 C18 -178.8(5) . . . . ?
C12 C13 C14 C9 1.0(7) . . . . ?
C12 C13 C14 C15 -178.5(5) . . . . ?
C12 C13 C18 C17 178.8(7) . . . . ?
C13 C14 C15 C16 -0.2(8) . . . . ?
C14 C9 C10 C11 1.0(6) . . . . ?
C14 C9 C10 O2 -178.5(4) . . . . ?
C14 C13 C18 C17 0.6(10) . . . . ?
C14 C15 C16 C17 0.3(10) . . . . ?
C15 C16 C17 C18 0.0(12) . . . . ?
C16 C17 C18 C13 -0.5(12) . . . . ?
C18 C13 C14 C9 179.3(5) . . . . ?
C18 C13 C14 C15 -0.2(7) . . . . ?
C19 C8 C9 C10 41.4(5) . . . . ?
C19 C8 C9 C14 -143.0(4) . . . . ?
C19 C20 C21 C22 4.0(7) . . . . ?
C19 C20 C21 C29 -174.7(4) . . . . ?
C20 C19 C24 C23 -2.6(6) . . . . ?
C20 C21 C22 C23 -4.8(7) . . . . ?
C20 C21 C22 O3 174.9(4) . . . . ?
C20 C21 C29 C30 -111.8(7) . . . . ?
C20 C21 C29 C31 8.2(7) . . . . ?
C20 C21 C29 C32 125.5(5) . . . . ?
C21 C22 C23 C24 2.0(7) . . . . ?
C21 C22 C23 C25 -178.1(5) . . . . ?
C22 C21 C29 C30 69.6(7) . . . . ?
C22 C21 C29 C31 -170.4(6) . . . . ?
C22 C21 C29 C32 -53.1(7) . . . . ?
C22 C23 C24 C19 1.8(7) . . . . ?
C22 C23 C25 C26 176.9(5) . . . . ?
C22 C23 C25 C27 59.0(6) . . . . ?
C22 C23 C25 C28 -65.1(7) . . . . ?
C24 C19 C20 C21 -0.5(6) . . . . ?
C24 C23 C25 C26 -3.2(7) . . . . ?
C24 C23 C25 C27 -121.1(5) . . . . ?
C24 C23 C25 C28 114.8(5) . . . . ?
C25 C23 C24 C19 -178.1(4) . . . . ?
C29 C21 C22 C23 173.9(4) . . . . ?
C29 C21 C22 O3 -6.5(7) . . . . ?
O1 C2 C3 C4 -179.2(4) . . . . ?
O1 C2 C7 C6 -179.9(5) . . . . ?
O2 C10 C11 C12 179.0(5) . . . . ?
O3 C22 C23 C24 -177.6(4) . . . . ?
O3 C22 C23 C25 2.3(7) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
