# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_a_a
_database_code_depnum_ccdc_archive 'CCDC 1840034'
_audit_update_record             
;
2018-04-27 deposited with the CCDC.
2018-09-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        X-78
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H38 O3'
_chemical_formula_sum            'C30 H38 O3'
_chemical_formula_weight         446.60

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'

_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'

_cell_length_a                   7.865(4)
_cell_length_b                   8.240(5)
_cell_length_c                   10.747(7)
_cell_angle_alpha                100.15(3)
_cell_angle_beta                 96.10(4)
_cell_angle_gamma                112.36(4)
_cell_volume                     622.5(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4114
_cell_measurement_theta_min      4.26
_cell_measurement_theta_max      68.22

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_F_000             242
_exptl_transmission_factor_min   0.6760
_exptl_transmission_factor_max   0.7531
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.584
_shelx_estimated_absorpt_T_min   0.892
_shelx_estimated_absorpt_T_max   0.892
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4818
_diffrn_reflns_av_unetI/netI     0.0579
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         4.257
_diffrn_reflns_theta_max         63.707
_diffrn_reflns_theta_full        63.707
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measured_fraction_theta_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.824
_diffrn_reflns_point_group_measured_fraction_full 0.824
_reflns_number_total             3370
_reflns_number_gt                3162
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.704
_reflns_Friedel_fraction_max     0.681
_reflns_Friedel_fraction_full    0.681

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0630P)²+0.1102P] 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 1213 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.0(2)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         3370
_refine_ls_number_parameters     306
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0420
_refine_ls_wR_factor_ref         0.1173
_refine_ls_wR_factor_gt          0.1115
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_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 0.2601(5) 0.2704(6) 0.0166(4) 0.0884(12) Uani 1 1 d . . . . .
C1 C 0.3204(5) 0.2057(5) 0.0954(3) 0.0501(9) Uani 1 1 d . . . . .
C2 C 0.5220(5) 0.2769(5) 0.1536(3) 0.0415(8) Uani 1 1 d . . . . .
O2 O 0.0806(3) 0.3613(4) 0.4910(3) 0.0650(8) Uani 1 1 d . . . . .
C3 C 0.5626(5) 0.2416(5) 0.2856(3) 0.0411(8) Uani 1 1 d . . . . .
H3A H 0.5325 0.1138 0.2753 0.049 Uiso 1 1 calc R U . . .
H3B H 0.6956 0.3067 0.3204 0.049 Uiso 1 1 calc R U . . .
O3 O 0.7514(5) 0.8872(7) 0.9731(3) 0.1037(15) Uani 1 1 d . . . . .
C4 C 0.4552(4) 0.2965(4) 0.3818(3) 0.0323(7) Uani 1 1 d . . . . .
C5 C 0.2699(4) 0.2534(4) 0.3673(3) 0.0370(7) Uani 1 1 d . . . . .
C6 C 0.1134(5) 0.1313(5) 0.2562(4) 0.0426(8) Uani 1 1 d . . . . .
H6 H 0.0501 0.2034 0.2266 0.051 Uiso 1 1 calc R U . . .
C7 C 0.1836(5) 0.0560(5) 0.1424(4) 0.0506(9) Uani 1 1 d . . . . .
H7A H 0.2438 -0.0192 0.1682 0.061 Uiso 1 1 calc R U . . .
H7B H 0.0782 -0.0187 0.0730 0.061 Uiso 1 1 calc R U . . .
C9 C 0.4129(4) 0.4637(4) 0.5749(3) 0.0351(7) Uani 1 1 d . . . . .
H9 H 0.4043 0.4297 0.6577 0.042 Uiso 1 1 calc R U . . .
C8 C 0.5631(4) 0.4174(4) 0.5125(3) 0.0342(7) Uani 1 1 d . . . . .
C10 C 0.2318(4) 0.3567(4) 0.4797(3) 0.0400(8) Uani 1 1 d . . . . .
C11 C 0.7082(4) 0.6095(4) 0.5065(3) 0.0380(8) Uani 1 1 d . . . . .
H11 H 0.8331 0.6180 0.4952 0.046 Uiso 1 1 calc R U . . .
C12 C 0.6993(4) 0.7237(4) 0.6346(3) 0.0352(7) Uani 1 1 d . . . . .
H12 H 0.7182 0.6675 0.7049 0.042 Uiso 1 1 calc R U . . .
C13 C 0.4869(4) 0.6745(4) 0.5942(3) 0.0338(7) Uani 1 1 d . . . . .
C14 C 0.3965(5) 0.7632(5) 0.6861(3) 0.0419(8) Uani 1 1 d . . . . .
H14A H 0.4208 0.8828 0.6727 0.050 Uiso 1 1 calc R U . . .
H14B H 0.2621 0.6935 0.6654 0.050 Uiso 1 1 calc R U . . .
C15 C 0.4652(5) 0.7798(5) 0.8262(3) 0.0424(8) Uani 1 1 d . . . . .
C16 C 0.6683(5) 0.8958(6) 0.8743(4) 0.0539(10) Uani 1 1 d . . . . .
C17 C 0.7748(6) 1.0198(5) 0.7952(4) 0.0550(10) Uani 1 1 d . . . . .
H17A H 0.8897 1.1103 0.8502 0.066 Uiso 1 1 calc R U . . .
H17B H 0.7006 1.0820 0.7670 0.066 Uiso 1 1 calc R U . . .
C18 C 0.8258(5) 0.9258(5) 0.6743(4) 0.0427(8) Uani 1 1 d . . . . .
H18 H 0.8054 0.9799 0.6031 0.051 Uiso 1 1 calc R U . . .
C19 C -0.0317(6) -0.0237(6) 0.2988(4) 0.0620(11) Uani 1 1 d . . . . .
H19A H -0.1298 -0.0988 0.2265 0.093 Uiso 1 1 calc R U . . .
H19B H -0.0837 0.0250 0.3651 0.093 Uiso 1 1 calc R U . . .
H19C H 0.0276 -0.0942 0.3314 0.093 Uiso 1 1 calc R U . . .
C20 C 0.6583(6) 0.3602(5) 0.0921(4) 0.0485(9) Uani 1 1 d . . . . .
C21 C 0.6227(8) 0.3838(7) -0.0438(4) 0.0715(13) Uani 1 1 d . . . . .
H21A H 0.7084 0.3555 -0.0914 0.107 Uiso 1 1 calc R U . . .
H21B H 0.6407 0.5065 -0.0405 0.107 Uiso 1 1 calc R U . . .
H21C H 0.4965 0.3043 -0.0853 0.107 Uiso 1 1 calc R U . . .
C22 C 0.8633(6) 0.4398(8) 0.1496(6) 0.0763(14) Uani 1 1 d . . . . .
H22A H 0.9227 0.3720 0.1040 0.114 Uiso 1 1 calc R U . . .
H22B H 0.8792 0.4354 0.2386 0.114 Uiso 1 1 calc R U . . .
H22C H 0.9193 0.5630 0.1430 0.114 Uiso 1 1 calc R U . . .
C23 C 0.6106(5) 0.6730(4) 0.4098(3) 0.0414(8) Uani 1 1 d . . . . .
H23 H 0.6380 0.6844 0.3289 0.050 Uiso 1 1 calc R U . . .
C24 C 0.4783(4) 0.7098(4) 0.4601(3) 0.0375(7) Uani 1 1 d . . . . .
C25 C 0.3317(6) 0.7609(6) 0.3986(4) 0.0537(10) Uani 1 1 d . . . . .
H25A H 0.3501 0.7728 0.3132 0.081 Uiso 1 1 calc R U . . .
H25B H 0.3416 0.8737 0.4488 0.081 Uiso 1 1 calc R U . . .
H25C H 0.2098 0.6689 0.3942 0.081 Uiso 1 1 calc R U . . .
C26 C 1.0319(6) 0.9571(7) 0.7002(5) 0.0733(14) Uani 1 1 d . . . . .
H26A H 1.0629 0.9052 0.6233 0.110 Uiso 1 1 calc R U . . .
H26B H 1.0539 0.9014 0.7679 0.110 Uiso 1 1 calc R U . . .
H26C H 1.1086 1.0844 0.7255 0.110 Uiso 1 1 calc R U . . .
C27 C 0.3518(5) 0.6980(5) 0.9033(4) 0.0488(9) Uani 1 1 d . . . . .
C28 C 0.4107(7) 0.7240(7) 1.0447(4) 0.0667(12) Uani 1 1 d . . . . .
H28A H 0.4389 0.6250 1.0604 0.100 Uiso 1 1 calc R U . . .
H28B H 0.3111 0.7289 1.0876 0.100 Uiso 1 1 calc R U . . .
H28C H 0.5200 0.8349 1.0771 0.100 Uiso 1 1 calc R U . . .
C29 C 0.1500(6) 0.5720(7) 0.8543(5) 0.0703(13) Uani 1 1 d . . . . .
H29A H 0.1283 0.5321 0.7623 0.105 Uiso 1 1 calc R U . . .
H29B H 0.0720 0.6336 0.8773 0.105 Uiso 1 1 calc R U . . .
H29C H 0.1207 0.4695 0.8919 0.105 Uiso 1 1 calc R U . . .
C30 C 0.6546(5) 0.3204(5) 0.5871(4) 0.0463(8) Uani 1 1 d . . . . .
H30A H 0.5596 0.2120 0.5985 0.069 Uiso 1 1 calc R U . . .
H30B H 0.7219 0.3981 0.6698 0.069 Uiso 1 1 calc R U . . .
H30C H 0.7397 0.2903 0.5399 0.069 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
O1 C1 1.222(5) . ?
C1 C2 1.484(5) . ?
C1 C7 1.503(5) . ?
C2 C20 1.345(5) . ?
C2 C3 1.522(5) . ?
O2 C10 1.223(4) . ?
C3 C4 1.516(5) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
O3 C16 1.214(5) . ?
C4 C5 1.346(5) . ?
C4 C8 1.515(5) . ?
C5 C10 1.477(5) . ?
C5 C6 1.508(5) . ?
C6 C7 1.523(6) . ?
C6 C19 1.534(5) . ?
C6 H6 0.9800 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C9 C10 1.507(5) . ?
C9 C8 1.553(4) . ?
C9 C13 1.574(5) . ?
C9 H9 0.9800 . ?
C8 C30 1.530(5) . ?
C8 C11 1.578(5) . ?
C11 C23 1.507(5) . ?
C11 C12 1.549(5) . ?
C11 H11 0.9800 . ?
C12 C18 1.531(5) . ?
C12 C13 1.553(4) . ?
C12 H12 0.9800 . ?
C13 C14 1.518(5) . ?
C13 C24 1.519(5) . ?
C14 C15 1.509(5) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C27 1.353(5) . ?
C15 C16 1.490(5) . ?
C16 C17 1.508(6) . ?
C17 C18 1.562(5) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C26 1.527(6) . ?
C18 H18 0.9800 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C22 1.501(7) . ?
C20 C21 1.518(6) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.329(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.500(5) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.494(6) . ?
C27 C29 1.500(6) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?

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 C1 C2 122.8(4) . . ?
O1 C1 C7 118.7(4) . . ?
C2 C1 C7 118.4(3) . . ?
C20 C2 C1 122.4(3) . . ?
C20 C2 C3 122.6(3) . . ?
C1 C2 C3 114.9(3) . . ?
C4 C3 C2 114.3(3) . . ?
C4 C3 H3A 108.7 . . ?
C2 C3 H3A 108.7 . . ?
C4 C3 H3B 108.7 . . ?
C2 C3 H3B 108.7 . . ?
H3A C3 H3B 107.6 . . ?
C5 C4 C8 113.0(3) . . ?
C5 C4 C3 128.4(3) . . ?
C8 C4 C3 118.6(3) . . ?
C4 C5 C10 109.3(3) . . ?
C4 C5 C6 130.0(3) . . ?
C10 C5 C6 120.6(3) . . ?
C5 C6 C7 112.7(3) . . ?
C5 C6 C19 111.2(3) . . ?
C7 C6 C19 110.0(3) . . ?
C5 C6 H6 107.6 . . ?
C7 C6 H6 107.6 . . ?
C19 C6 H6 107.6 . . ?
C1 C7 C6 111.0(3) . . ?
C1 C7 H7A 109.4 . . ?
C6 C7 H7A 109.4 . . ?
C1 C7 H7B 109.4 . . ?
C6 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
C10 C9 C8 105.3(3) . . ?
C10 C9 C13 114.8(3) . . ?
C8 C9 C13 103.6(2) . . ?
C10 C9 H9 110.9 . . ?
C8 C9 H9 110.9 . . ?
C13 C9 H9 110.9 . . ?
C4 C8 C30 110.3(3) . . ?
C4 C8 C9 103.4(3) . . ?
C30 C8 C9 114.6(3) . . ?
C4 C8 C11 113.9(3) . . ?
C30 C8 C11 112.1(3) . . ?
C9 C8 C11 102.1(3) . . ?
O2 C10 C5 125.8(3) . . ?
O2 C10 C9 125.6(3) . . ?
C5 C10 C9 108.5(3) . . ?
C23 C11 C12 101.0(3) . . ?
C23 C11 C8 106.4(3) . . ?
C12 C11 C8 99.8(2) . . ?
C23 C11 H11 115.8 . . ?
C12 C11 H11 115.8 . . ?
C8 C11 H11 115.8 . . ?
C18 C12 C11 119.2(3) . . ?
C18 C12 C13 115.7(3) . . ?
C11 C12 C13 93.3(2) . . ?
C18 C12 H12 109.2 . . ?
C11 C12 H12 109.2 . . ?
C13 C12 H12 109.2 . . ?
C14 C13 C24 116.6(3) . . ?
C14 C13 C12 117.4(3) . . ?
C24 C13 C12 101.1(2) . . ?
C14 C13 C9 114.6(3) . . ?
C24 C13 C9 106.2(3) . . ?
C12 C13 C9 98.5(2) . . ?
C15 C14 C13 113.9(3) . . ?
C15 C14 H14A 108.8 . . ?
C13 C14 H14A 108.8 . . ?
C15 C14 H14B 108.8 . . ?
C13 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
C27 C15 C16 122.3(3) . . ?
C27 C15 C14 123.0(3) . . ?
C16 C15 C14 114.7(3) . . ?
O3 C16 C15 121.4(4) . . ?
O3 C16 C17 119.3(4) . . ?
C15 C16 C17 119.3(3) . . ?
C16 C17 C18 115.3(3) . . ?
C16 C17 H17A 108.4 . . ?
C18 C17 H17A 108.4 . . ?
C16 C17 H17B 108.4 . . ?
C18 C17 H17B 108.4 . . ?
H17A C17 H17B 107.5 . . ?
C26 C18 C12 110.9(3) . . ?
C26 C18 C17 110.5(3) . . ?
C12 C18 C17 110.8(3) . . ?
C26 C18 H18 108.2 . . ?
C12 C18 H18 108.2 . . ?
C17 C18 H18 108.2 . . ?
C6 C19 H19A 109.5 . . ?
C6 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C6 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C2 C20 C22 123.9(4) . . ?
C2 C20 C21 123.9(4) . . ?
C22 C20 C21 112.2(4) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C11 108.2(3) . . ?
C24 C23 H23 125.9 . . ?
C11 C23 H23 125.9 . . ?
C23 C24 C25 129.1(3) . . ?
C23 C24 C13 107.4(3) . . ?
C25 C24 C13 123.3(3) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C18 C26 H26A 109.5 . . ?
C18 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C18 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C15 C27 C28 124.5(4) . . ?
C15 C27 C29 122.8(4) . . ?
C28 C27 C29 112.7(4) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C8 C30 H30A 109.5 . . ?
C8 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C8 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 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
O1 C1 C2 C20 -28.2(6) . . . . ?
C7 C1 C2 C20 156.1(3) . . . . ?
O1 C1 C2 C3 154.2(4) . . . . ?
C7 C1 C2 C3 -21.5(5) . . . . ?
C20 C2 C3 C4 131.7(3) . . . . ?
C1 C2 C3 C4 -50.8(4) . . . . ?
C2 C3 C4 C5 51.1(4) . . . . ?
C2 C3 C4 C8 -128.1(3) . . . . ?
C8 C4 C5 C10 6.7(4) . . . . ?
C3 C4 C5 C10 -172.5(3) . . . . ?
C8 C4 C5 C6 -177.0(3) . . . . ?
C3 C4 C5 C6 3.9(6) . . . . ?
C4 C5 C6 C7 -3.5(5) . . . . ?
C10 C5 C6 C7 172.5(3) . . . . ?
C4 C5 C6 C19 120.5(4) . . . . ?
C10 C5 C6 C19 -63.5(4) . . . . ?
O1 C1 C7 C6 -86.6(5) . . . . ?
C2 C1 C7 C6 89.3(4) . . . . ?
C5 C6 C7 C1 -57.6(4) . . . . ?
C19 C6 C7 C1 177.7(3) . . . . ?
C5 C4 C8 C30 116.5(3) . . . . ?
C3 C4 C8 C30 -64.3(4) . . . . ?
C5 C4 C8 C9 -6.6(3) . . . . ?
C3 C4 C8 C9 172.7(3) . . . . ?
C5 C4 C8 C11 -116.5(3) . . . . ?
C3 C4 C8 C11 62.7(4) . . . . ?
C10 C9 C8 C4 3.7(3) . . . . ?
C13 C9 C8 C4 -117.3(3) . . . . ?
C10 C9 C8 C30 -116.4(3) . . . . ?
C13 C9 C8 C30 122.6(3) . . . . ?
C10 C9 C8 C11 122.2(3) . . . . ?
C13 C9 C8 C11 1.2(3) . . . . ?
C4 C5 C10 O2 172.9(3) . . . . ?
C6 C5 C10 O2 -3.8(5) . . . . ?
C4 C5 C10 C9 -4.0(4) . . . . ?
C6 C5 C10 C9 179.3(3) . . . . ?
C8 C9 C10 O2 -177.1(3) . . . . ?
C13 C9 C10 O2 -63.8(4) . . . . ?
C8 C9 C10 C5 -0.2(3) . . . . ?
C13 C9 C10 C5 113.1(3) . . . . ?
C4 C8 C11 C23 42.9(3) . . . . ?
C30 C8 C11 C23 169.0(3) . . . . ?
C9 C8 C11 C23 -67.9(3) . . . . ?
C4 C8 C11 C12 147.5(3) . . . . ?
C30 C8 C11 C12 -86.4(3) . . . . ?
C9 C8 C11 C12 36.7(3) . . . . ?
C23 C11 C12 C18 -73.1(3) . . . . ?
C8 C11 C12 C18 178.0(3) . . . . ?
C23 C11 C12 C13 48.9(3) . . . . ?
C8 C11 C12 C13 -60.0(3) . . . . ?
C18 C12 C13 C14 -51.6(4) . . . . ?
C11 C12 C13 C14 -176.3(3) . . . . ?
C18 C12 C13 C24 76.4(3) . . . . ?
C11 C12 C13 C24 -48.4(3) . . . . ?
C18 C12 C13 C9 -175.1(3) . . . . ?
C11 C12 C13 C9 60.1(3) . . . . ?
C10 C9 C13 C14 81.7(4) . . . . ?
C8 C9 C13 C14 -164.1(3) . . . . ?
C10 C9 C13 C24 -48.5(3) . . . . ?
C8 C9 C13 C24 65.7(3) . . . . ?
C10 C9 C13 C12 -152.8(3) . . . . ?
C8 C9 C13 C12 -38.5(3) . . . . ?
C24 C13 C14 C15 -159.6(3) . . . . ?
C12 C13 C14 C15 -39.5(4) . . . . ?
C9 C13 C14 C15 75.5(4) . . . . ?
C13 C14 C15 C27 -117.9(4) . . . . ?
C13 C14 C15 C16 62.9(4) . . . . ?
C27 C15 C16 O3 18.7(6) . . . . ?
C14 C15 C16 O3 -162.1(4) . . . . ?
C27 C15 C16 C17 -164.3(4) . . . . ?
C14 C15 C16 C17 14.9(5) . . . . ?
O3 C16 C17 C18 101.1(5) . . . . ?
C15 C16 C17 C18 -76.0(5) . . . . ?
C11 C12 C18 C26 -64.9(4) . . . . ?
C13 C12 C18 C26 -174.9(3) . . . . ?
C11 C12 C18 C17 172.0(3) . . . . ?
C13 C12 C18 C17 62.0(4) . . . . ?
C16 C17 C18 C26 -103.0(4) . . . . ?
C16 C17 C18 C12 20.3(5) . . . . ?
C1 C2 C20 C22 177.7(4) . . . . ?
C3 C2 C20 C22 -4.9(6) . . . . ?
C1 C2 C20 C21 -2.6(6) . . . . ?
C3 C2 C20 C21 174.8(4) . . . . ?
C12 C11 C23 C24 -33.6(3) . . . . ?
C8 C11 C23 C24 70.1(3) . . . . ?
C11 C23 C24 C25 -173.9(3) . . . . ?
C11 C23 C24 C13 1.0(4) . . . . ?
C14 C13 C24 C23 160.5(3) . . . . ?
C12 C13 C24 C23 31.9(3) . . . . ?
C9 C13 C24 C23 -70.4(3) . . . . ?
C14 C13 C24 C25 -24.3(5) . . . . ?
C12 C13 C24 C25 -152.9(3) . . . . ?
C9 C13 C24 C25 104.8(3) . . . . ?
C16 C15 C27 C28 4.7(6) . . . . ?
C14 C15 C27 C28 -174.4(4) . . . . ?
C16 C15 C27 C29 -176.1(4) . . . . ?
C14 C15 C27 C29 4.7(6) . . . . ?

_refine_diff_density_max         0.171
_refine_diff_density_min         -0.154
_refine_diff_density_rms         0.036

####################################################################### 
# 
# 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_ta_a
_database_code_depnum_ccdc_archive 'CCDC 1841413'
_audit_update_record             
;
2018-05-04 deposited with the CCDC.
2018-09-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        X-90
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H40 O2'
_chemical_formula_sum            'C30 H40 O2'
_chemical_formula_weight         432.62

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'

_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'

_cell_length_a                   7.6619(3)
_cell_length_b                   7.6737(3)
_cell_length_c                   21.9350(9)
_cell_angle_alpha                97.812(2)
_cell_angle_beta                 92.511(2)
_cell_angle_gamma                94.499(2)
_cell_volume                     1271.83(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7978
_cell_measurement_theta_min      5.80
_cell_measurement_theta_max      65.07

_exptl_crystal_description       blcok
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.130
_exptl_crystal_F_000             472
_exptl_transmission_factor_min   0.6687
_exptl_transmission_factor_max   0.7526
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    0.524
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12847
_diffrn_reflns_av_unetI/netI     0.0503
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         5.801
_diffrn_reflns_theta_max         65.098
_diffrn_reflns_theta_full        65.098
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.978
_reflns_number_total             7691
_reflns_number_gt                6937
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_max     0.978
_reflns_Friedel_fraction_full    0.978

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1764P)²+1.3661P] 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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.037(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.3(9)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         7691
_refine_ls_number_parameters     595
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0999
_refine_ls_R_factor_gt           0.0931
_refine_ls_wR_factor_ref         0.2842
_refine_ls_wR_factor_gt          0.2768
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_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 1.3963(19) -0.0591(13) 0.0877(6) 0.124(4) Uani 1 1 d . . . . .
C1 C 1.266(2) 0.0221(16) 0.0916(6) 0.089(4) Uani 1 1 d . . . . .
O2 O 0.4236(9) 0.3614(8) 0.4208(4) 0.072(2) Uani 1 1 d . . . . .
C2 C 1.286(2) 0.2196(15) 0.0958(6) 0.101(5) Uani 1 1 d . . . . .
H2A H 1.1809 0.2603 0.0781 0.121 Uiso 1 1 calc R U . . .
H2B H 1.3843 0.2555 0.0728 0.121 Uiso 1 1 calc R U . . .
O3 O 0.1652(8) 0.1822(8) 0.5911(3) 0.0602(16) Uani 1 1 d . . . . .
C3 C 1.3155(16) 0.3026(13) 0.1632(5) 0.070(3) Uani 1 1 d . . . . .
H3 H 1.3881 0.2275 0.1845 0.084 Uiso 1 1 calc R U . . .
C4 C 1.1436(13) 0.3149(11) 0.1951(4) 0.054(2) Uani 1 1 d . . . . .
H4 H 1.0768 0.4051 0.1796 0.065 Uiso 1 1 calc R U . . .
O4 O -0.0906(14) 1.3324(16) 0.9141(6) 0.117(4) Uani 1 1 d . . . . .
C5 C 1.0236(12) 0.1391(10) 0.1935(4) 0.0489(19) Uani 1 1 d . . . . .
C6 C 0.9566(17) 0.0382(14) 0.1312(4) 0.072(3) Uani 1 1 d . . . . .
H6A H 0.8571 -0.0418 0.1379 0.086 Uiso 1 1 calc R U . . .
H6B H 0.9136 0.1224 0.1062 0.086 Uiso 1 1 calc R U . . .
C7 C 1.0835(18) -0.0675(14) 0.0943(4) 0.074(3) Uani 1 1 d . . . . .
C8 C 1.1602(11) 0.3469(10) 0.2666(4) 0.0463(18) Uani 1 1 d . . . . .
H8 H 1.2405 0.4481 0.2848 0.056 Uiso 1 1 calc R U . . .
C9 C 0.9631(11) 0.3609(9) 0.2809(3) 0.0426(17) Uani 1 1 d . . . . .
H9 H 0.9277 0.4780 0.2754 0.051 Uiso 1 1 calc R U . . .
C10 C 0.8666(11) 0.2183(10) 0.2323(3) 0.0452(17) Uani 1 1 d . . . . .
H10 H 0.7854 0.2708 0.2058 0.054 Uiso 1 1 calc R U . . .
C11 C 0.9105(10) 0.3126(9) 0.3445(3) 0.0410(16) Uani 1 1 d . . . . .
H11 H 1.0163 0.2903 0.3680 0.049 Uiso 1 1 calc R U . . .
C14 C 0.8209(11) 0.4608(9) 0.3820(4) 0.0433(17) Uani 1 1 d . . . . .
H14 H 0.7312 0.5005 0.3551 0.052 Uiso 1 1 calc R U . . .
C13 C 0.7698(11) 0.0946(10) 0.2680(4) 0.0503(19) Uani 1 1 d . . . . .
C12 C 0.7981(10) 0.1438(9) 0.3287(4) 0.0458(18) Uani 1 1 d . . . . .
C15 C 0.7313(11) 0.4005(11) 0.4385(4) 0.0496(19) Uani 1 1 d . . . . .
H15A H 0.8105 0.3330 0.4596 0.059 Uiso 1 1 calc R U . . .
H15B H 0.7096 0.5039 0.4669 0.059 Uiso 1 1 calc R U . . .
C17 C 0.5646(11) 0.0959(10) 0.4054(4) 0.0454(17) Uani 1 1 d . . . . .
C16 C 0.5624(12) 0.2908(11) 0.4217(4) 0.052(2) Uani 1 1 d . . . . .
C18 C 0.7380(12) 0.0392(10) 0.3789(5) 0.054(2) Uani 1 1 d . . . . .
H18A H 0.8285 0.0543 0.4120 0.065 Uiso 1 1 calc R U . . .
H18B H 0.7228 -0.0851 0.3623 0.065 Uiso 1 1 calc R U . . .
C19 C 1.414(2) 0.4861(16) 0.1679(8) 0.100(5) Uani 1 1 d . . . . .
H19A H 1.5152 0.4792 0.1434 0.150 Uiso 1 1 calc R U . . .
H19B H 1.4515 0.5272 0.2101 0.150 Uiso 1 1 calc R U . . .
H19C H 1.3384 0.5667 0.1530 0.150 Uiso 1 1 calc R U . . .
C20 C 1.043(2) -0.2342(16) 0.0645(5) 0.092(4) Uani 1 1 d . . . . .
C21 C 1.162(3) -0.3344(17) 0.0218(6) 0.120(7) Uani 1 1 d . . . . .
H21A H 1.0919 -0.4181 -0.0078 0.179 Uiso 1 1 calc R U . . .
H21B H 1.2392 -0.3956 0.0452 0.179 Uiso 1 1 calc R U . . .
H21C H 1.2293 -0.2531 0.0006 0.179 Uiso 1 1 calc R U . . .
C22 C 0.861(3) -0.326(2) 0.0710(8) 0.129(7) Uani 1 1 d . . . . .
H22A H 0.8247 -0.4029 0.0335 0.193 Uiso 1 1 calc R U . . .
H22B H 0.7786 -0.2393 0.0790 0.193 Uiso 1 1 calc R U . . .
H22C H 0.8662 -0.3946 0.1046 0.193 Uiso 1 1 calc R U . . .
C23 C 1.1232(13) -0.1473(11) 0.2389(5) 0.061(2) Uani 1 1 d . . . . .
H23A H 1.0037 -0.1953 0.2387 0.092 Uiso 1 1 calc R U . . .
H23B H 1.1865 -0.1706 0.2752 0.092 Uiso 1 1 calc R U . . .
H23C H 1.1763 -0.2010 0.2030 0.092 Uiso 1 1 calc R U . . .
C24 C 0.6467(15) -0.0586(15) 0.2379(6) 0.075(3) Uani 1 1 d . . . . .
H24A H 0.5724 -0.0201 0.2068 0.113 Uiso 1 1 calc R U . . .
H24B H 0.5760 -0.1029 0.2683 0.113 Uiso 1 1 calc R U . . .
H24C H 0.7134 -0.1504 0.2192 0.113 Uiso 1 1 calc R U . . .
C25 C 0.9570(13) 0.6187(11) 0.4043(4) 0.058(2) Uani 1 1 d . . . . .
H25A H 1.0030 0.6655 0.3693 0.087 Uiso 1 1 calc R U . . .
H25B H 1.0508 0.5800 0.4281 0.087 Uiso 1 1 calc R U . . .
H25C H 0.9016 0.7088 0.4293 0.087 Uiso 1 1 calc R U . . .
C26 C 0.4329(11) -0.0214(10) 0.4161(4) 0.0455(17) Uani 1 1 d . . . . .
C27 C 0.4446(15) -0.2167(12) 0.4045(6) 0.075(3) Uani 1 1 d . . . . .
H27A H 0.4776 -0.2499 0.3631 0.112 Uiso 1 1 calc R U . . .
H27B H 0.3327 -0.2763 0.4101 0.112 Uiso 1 1 calc R U . . .
H27C H 0.5309 -0.2493 0.4330 0.112 Uiso 1 1 calc R U . . .
C28 C 0.2634(14) 0.0282(12) 0.4432(5) 0.062(2) Uani 1 1 d . . . . .
H28A H 0.2689 0.1538 0.4549 0.093 Uiso 1 1 calc R U . . .
H28B H 0.2450 -0.0294 0.4789 0.093 Uiso 1 1 calc R U . . .
H28C H 0.1680 -0.0082 0.4132 0.093 Uiso 1 1 calc R U . . .
C29 C 1.2105(10) 0.1686(10) 0.2806(4) 0.0459(17) Uani 1 1 d . . . . .
H29 H 1.2856 0.1493 0.3131 0.055 Uiso 1 1 calc R U . . .
C30 C 1.1282(11) 0.0440(10) 0.2384(4) 0.0459(17) Uani 1 1 d . . . . .
C31 C 0.0869(10) 0.3121(10) 0.5856(3) 0.0437(17) Uani 1 1 d . . . . .
C32 C 0.1859(10) 0.4745(10) 0.5665(4) 0.0451(17) Uani 1 1 d . . . . .
H32A H 0.1044 0.5393 0.5452 0.054 Uiso 1 1 calc R U . . .
H32B H 0.2733 0.4370 0.5379 0.054 Uiso 1 1 calc R U . . .
C33 C 0.2766(9) 0.5972(10) 0.6217(4) 0.0440(17) Uani 1 1 d . . . . .
H33 H 0.3329 0.5250 0.6491 0.053 Uiso 1 1 calc R U . . .
C34 C 0.1456(10) 0.7067(9) 0.6586(4) 0.0431(16) Uani 1 1 d . . . . .
H34 H 0.1096 0.7987 0.6350 0.052 Uiso 1 1 calc R U . . .
C35 C -0.0144(10) 0.6001(10) 0.6738(4) 0.0472(18) Uani 1 1 d . . . . .
C36 C -0.1442(11) 0.5045(11) 0.6247(5) 0.053(2) Uani 1 1 d . . . . .
H36A H -0.2581 0.4938 0.6422 0.064 Uiso 1 1 calc R U . . .
H36B H -0.1541 0.5763 0.5918 0.064 Uiso 1 1 calc R U . . .
C37 C -0.1020(10) 0.3259(10) 0.5976(4) 0.0443(17) Uani 1 1 d . . . . .
C38 C 0.2266(10) 0.7960(10) 0.7231(4) 0.0460(17) Uani 1 1 d . . . . .
H38 H 0.3473 0.7654 0.7293 0.055 Uiso 1 1 calc R U . . .
C39 C 0.1110(11) 0.7268(10) 0.7710(4) 0.0490(18) Uani 1 1 d . . . . .
H39 H 0.1800 0.6616 0.7975 0.059 Uiso 1 1 calc R U . . .
C40 C -0.0296(11) 0.6037(10) 0.7345(4) 0.0498(19) Uani 1 1 d . . . . .
C41 C 0.2170(11) 0.9997(10) 0.7377(4) 0.0478(18) Uani 1 1 d . . . . .
H41 H 0.3084 1.0715 0.7203 0.057 Uiso 1 1 calc R U . . .
C42 C 0.2248(11) 1.0177(12) 0.8083(4) 0.054(2) Uani 1 1 d . . . . .
H42 H 0.3246 0.9597 0.8232 0.065 Uiso 1 1 calc R U . . .
C43 C 0.0520(11) 0.8994(11) 0.8104(4) 0.0504(19) Uani 1 1 d . . . . .
C44 C -0.0680(11) 0.9780(11) 0.7658(4) 0.0475(18) Uani 1 1 d . . . . .
C45 C 0.0331(11) 1.0399(10) 0.7231(4) 0.0471(18) Uani 1 1 d . . . . .
H45 H -0.0046 1.0968 0.6907 0.056 Uiso 1 1 calc R U . . .
C46 C 0.2312(14) 1.2115(16) 0.8407(5) 0.078(3) Uani 1 1 d . . . . .
H46 H 0.1429 1.2735 0.8206 0.094 Uiso 1 1 calc R U . . .
C47 C 0.1892(16) 1.210(2) 0.9096(6) 0.104(5) Uani 1 1 d . . . . .
H47A H 0.2363 1.1095 0.9249 0.124 Uiso 1 1 calc R U . . .
H47B H 0.2416 1.3170 0.9345 0.124 Uiso 1 1 calc R U . . .
C48 C -0.0104(16) 1.198(2) 0.9130(5) 0.086(4) Uani 1 1 d . . . . .
C49 C -0.1014(15) 1.0153(19) 0.9096(5) 0.078(3) Uani 1 1 d . . . . .
C50 C -0.0134(16) 0.8657(18) 0.8725(5) 0.076(3) Uani 1 1 d . . . . .
H50A H 0.0854 0.8378 0.8975 0.092 Uiso 1 1 calc R U . . .
H50B H -0.0964 0.7619 0.8657 0.092 Uiso 1 1 calc R U . . .
C51 C 0.4183(12) 0.7201(12) 0.5987(4) 0.057(2) Uani 1 1 d . . . . .
H51A H 0.5027 0.6511 0.5778 0.085 Uiso 1 1 calc R U . . .
H51B H 0.4758 0.7971 0.6331 0.085 Uiso 1 1 calc R U . . .
H51C H 0.3655 0.7893 0.5708 0.085 Uiso 1 1 calc R U . . .
C52 C -0.2217(11) 0.1830(10) 0.5839(4) 0.0481(18) Uani 1 1 d . . . . .
C53 C -0.1779(13) 0.0048(12) 0.5568(5) 0.060(2) Uani 1 1 d . . . . .
H53A H -0.2594 -0.0401 0.5227 0.091 Uiso 1 1 calc R U . . .
H53B H -0.1850 -0.0731 0.5875 0.091 Uiso 1 1 calc R U . . .
H53C H -0.0611 0.0123 0.5427 0.091 Uiso 1 1 calc R U . . .
C54 C -0.4133(12) 0.1958(14) 0.5937(6) 0.069(3) Uani 1 1 d . . . . .
H54A H -0.4596 0.2731 0.5673 0.104 Uiso 1 1 calc R U . . .
H54B H -0.4280 0.2419 0.6360 0.104 Uiso 1 1 calc R U . . .
H54C H -0.4747 0.0807 0.5843 0.104 Uiso 1 1 calc R U . . .
C55 C -0.1682(16) 0.5000(13) 0.7651(6) 0.075(3) Uani 1 1 d . . . . .
H55A H -0.2085 0.3940 0.7381 0.112 Uiso 1 1 calc R U . . .
H55B H -0.2649 0.5703 0.7736 0.112 Uiso 1 1 calc R U . . .
H55C H -0.1192 0.4701 0.8029 0.112 Uiso 1 1 calc R U . . .
C56 C -0.2599(12) 0.9729(13) 0.7652(5) 0.061(2) Uani 1 1 d . . . . .
H56A H -0.3025 1.0287 0.7315 0.091 Uiso 1 1 calc R U . . .
H56B H -0.2942 1.0342 0.8033 0.091 Uiso 1 1 calc R U . . .
H56C H -0.3086 0.8524 0.7603 0.091 Uiso 1 1 calc R U . . .
C57 C 0.4121(16) 1.3065(17) 0.8367(7) 0.090(4) Uani 1 1 d . . . . .
H57A H 0.4535 1.2746 0.7963 0.134 Uiso 1 1 calc R U . . .
H57B H 0.4921 1.2727 0.8670 0.134 Uiso 1 1 calc R U . . .
H57C H 0.4044 1.4318 0.8442 0.134 Uiso 1 1 calc R U . . .
C58 C -0.2517(16) 0.987(2) 0.9386(5) 0.093(4) Uani 1 1 d . . . . .
C59 C -0.354(3) 0.808(3) 0.9307(10) 0.135(7) Uani 1 1 d . . . . .
H59A H -0.4475 0.8042 0.9000 0.202 Uiso 1 1 calc R U . . .
H59B H -0.4008 0.7874 0.9691 0.202 Uiso 1 1 calc R U . . .
H59C H -0.2769 0.7183 0.9179 0.202 Uiso 1 1 calc R U . . .
C60 C -0.336(2) 1.127(3) 0.9798(7) 0.120(6) Uani 1 1 d . . . . .
H60A H -0.4269 1.1723 0.9566 0.180 Uiso 1 1 calc R U . . .
H60B H -0.2487 1.2219 0.9952 0.180 Uiso 1 1 calc R U . . .
H60C H -0.3845 1.0771 1.0137 0.180 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
O1 C1 1.215(19) . ?
C1 C2 1.501(17) . ?
C1 C7 1.52(2) . ?
O2 C16 1.231(12) . ?
C2 C3 1.527(18) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
O3 C31 1.220(10) . ?
C3 C4 1.521(14) . ?
C3 C19 1.534(16) . ?
C3 H3 0.9800 . ?
C4 C8 1.554(12) . ?
C4 C5 1.568(11) . ?
C4 H4 0.9800 . ?
O4 C48 1.238(18) . ?
C5 C6 1.522(12) . ?
C5 C30 1.537(11) . ?
C5 C10 1.614(12) . ?
C6 C7 1.507(15) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C20 1.361(16) . ?
C8 C29 1.517(12) . ?
C8 C9 1.565(11) . ?
C8 H8 0.9800 . ?
C9 C10 1.539(10) . ?
C9 C11 1.553(10) . ?
C9 H9 0.9800 . ?
C10 C13 1.486(12) . ?
C10 H10 0.9800 . ?
C11 C12 1.490(10) . ?
C11 C14 1.536(10) . ?
C11 H11 0.9800 . ?
C14 C25 1.546(11) . ?
C14 C15 1.549(11) . ?
C14 H14 0.9800 . ?
C13 C12 1.337(12) . ?
C13 C24 1.506(13) . ?
C12 C18 1.515(11) . ?
C15 C16 1.490(12) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C17 C26 1.348(11) . ?
C17 C16 1.492(11) . ?
C17 C18 1.544(12) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.51(2) . ?
C20 C22 1.54(3) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C30 1.466(11) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.497(12) . ?
C26 C28 1.507(13) . ?
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 1.336(12) . ?
C29 H29 0.9300 . ?
C31 C37 1.492(11) . ?
C31 C32 1.525(11) . ?
C32 C33 1.532(11) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C51 1.529(11) . ?
C33 C34 1.545(10) . ?
C33 H33 0.9800 . ?
C34 C35 1.495(11) . ?
C34 C38 1.564(11) . ?
C34 H34 0.9800 . ?
C35 C40 1.339(12) . ?
C35 C36 1.505(12) . ?
C36 C37 1.484(12) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C52 1.365(10) . ?
C38 C39 1.526(11) . ?
C38 C41 1.561(11) . ?
C38 H38 0.9800 . ?
C39 C40 1.501(12) . ?
C39 C43 1.588(11) . ?
C39 H39 0.9800 . ?
C40 C55 1.512(12) . ?
C41 C45 1.496(12) . ?
C41 C42 1.533(12) . ?
C41 H41 0.9800 . ?
C42 C43 1.552(13) . ?
C42 C46 1.556(13) . ?
C42 H42 0.9800 . ?
C43 C50 1.518(14) . ?
C43 C44 1.529(12) . ?
C44 C45 1.352(13) . ?
C44 C56 1.467(12) . ?
C45 H45 0.9300 . ?
C46 C57 1.526(15) . ?
C46 C47 1.559(18) . ?
C46 H46 0.9800 . ?
C47 C48 1.531(17) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 C49 1.51(2) . ?
C49 C58 1.356(17) . ?
C49 C50 1.534(17) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 C53 1.485(13) . ?
C52 C54 1.502(13) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 C60 1.51(2) . ?
C58 C59 1.51(3) . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?

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 C1 C2 119.3(14) . . ?
O1 C1 C7 122.7(11) . . ?
C2 C1 C7 118.0(13) . . ?
C1 C2 C3 109.9(10) . . ?
C1 C2 H2A 109.7 . . ?
C3 C2 H2A 109.7 . . ?
C1 C2 H2B 109.7 . . ?
C3 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
C4 C3 C2 111.6(11) . . ?
C4 C3 C19 110.2(8) . . ?
C2 C3 C19 110.4(10) . . ?
C4 C3 H3 108.2 . . ?
C2 C3 H3 108.2 . . ?
C19 C3 H3 108.2 . . ?
C3 C4 C8 115.6(8) . . ?
C3 C4 C5 117.0(7) . . ?
C8 C4 C5 92.8(6) . . ?
C3 C4 H4 110.1 . . ?
C8 C4 H4 110.1 . . ?
C5 C4 H4 110.1 . . ?
C6 C5 C30 119.0(7) . . ?
C6 C5 C4 118.7(7) . . ?
C30 C5 C4 101.1(7) . . ?
C6 C5 C10 111.9(8) . . ?
C30 C5 C10 105.2(6) . . ?
C4 C5 C10 98.3(6) . . ?
C7 C6 C5 117.7(10) . . ?
C7 C6 H6A 107.9 . . ?
C5 C6 H6A 107.9 . . ?
C7 C6 H6B 107.9 . . ?
C5 C6 H6B 107.9 . . ?
H6A C6 H6B 107.2 . . ?
C20 C7 C6 124.1(13) . . ?
C20 C7 C1 119.7(12) . . ?
C6 C7 C1 116.2(10) . . ?
C29 C8 C4 101.1(6) . . ?
C29 C8 C9 107.9(6) . . ?
C4 C8 C9 100.0(7) . . ?
C29 C8 H8 115.3 . . ?
C4 C8 H8 115.3 . . ?
C9 C8 H8 115.3 . . ?
C10 C9 C11 106.0(6) . . ?
C10 C9 C8 103.0(6) . . ?
C11 C9 C8 115.8(6) . . ?
C10 C9 H9 110.5 . . ?
C11 C9 H9 110.5 . . ?
C8 C9 H9 110.5 . . ?
C13 C10 C9 105.3(6) . . ?
C13 C10 C5 115.8(6) . . ?
C9 C10 C5 103.2(6) . . ?
C13 C10 H10 110.7 . . ?
C9 C10 H10 110.7 . . ?
C5 C10 H10 110.7 . . ?
C12 C11 C14 114.3(6) . . ?
C12 C11 C9 103.8(6) . . ?
C14 C11 C9 112.2(6) . . ?
C12 C11 H11 108.8 . . ?
C14 C11 H11 108.8 . . ?
C9 C11 H11 108.8 . . ?
C11 C14 C25 109.7(7) . . ?
C11 C14 C15 112.8(6) . . ?
C25 C14 C15 109.1(6) . . ?
C11 C14 H14 108.4 . . ?
C25 C14 H14 108.4 . . ?
C15 C14 H14 108.4 . . ?
C12 C13 C10 111.5(7) . . ?
C12 C13 C24 125.6(9) . . ?
C10 C13 C24 122.7(9) . . ?
C13 C12 C11 113.2(7) . . ?
C13 C12 C18 126.2(7) . . ?
C11 C12 C18 120.4(7) . . ?
C16 C15 C14 113.1(7) . . ?
C16 C15 H15A 109.0 . . ?
C14 C15 H15A 109.0 . . ?
C16 C15 H15B 109.0 . . ?
C14 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
C26 C17 C16 123.7(7) . . ?
C26 C17 C18 122.7(7) . . ?
C16 C17 C18 113.5(7) . . ?
O2 C16 C15 120.1(8) . . ?
O2 C16 C17 120.8(8) . . ?
C15 C16 C17 119.1(8) . . ?
C12 C18 C17 112.9(6) . . ?
C12 C18 H18A 109.0 . . ?
C17 C18 H18A 109.0 . . ?
C12 C18 H18B 109.0 . . ?
C17 C18 H18B 109.0 . . ?
H18A C18 H18B 107.8 . . ?
C3 C19 H19A 109.5 . . ?
C3 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C3 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C7 C20 C21 124.7(15) . . ?
C7 C20 C22 118.9(14) . . ?
C21 C20 C22 116.3(13) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C30 C23 H23A 109.5 . . ?
C30 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C30 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C13 C24 H24A 109.5 . . ?
C13 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C13 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C14 C25 H25A 109.5 . . ?
C14 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C14 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C17 C26 C27 122.8(8) . . ?
C17 C26 C28 124.4(7) . . ?
C27 C26 C28 112.8(7) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C8 108.2(7) . . ?
C30 C29 H29 125.9 . . ?
C8 C29 H29 125.9 . . ?
C29 C30 C23 126.2(8) . . ?
C29 C30 C5 107.0(7) . . ?
C23 C30 C5 126.5(8) . . ?
O3 C31 C37 124.3(7) . . ?
O3 C31 C32 119.2(7) . . ?
C37 C31 C32 116.5(7) . . ?
C31 C32 C33 112.4(6) . . ?
C31 C32 H32A 109.1 . . ?
C33 C32 H32A 109.1 . . ?
C31 C32 H32B 109.1 . . ?
C33 C32 H32B 109.1 . . ?
H32A C32 H32B 107.9 . . ?
C51 C33 C32 109.1(7) . . ?
C51 C33 C34 110.0(7) . . ?
C32 C33 C34 112.1(6) . . ?
C51 C33 H33 108.5 . . ?
C32 C33 H33 108.5 . . ?
C34 C33 H33 108.5 . . ?
C35 C34 C33 114.0(6) . . ?
C35 C34 C38 103.6(6) . . ?
C33 C34 C38 112.3(6) . . ?
C35 C34 H34 108.9 . . ?
C33 C34 H34 108.9 . . ?
C38 C34 H34 108.9 . . ?
C40 C35 C34 112.9(7) . . ?
C40 C35 C36 124.9(8) . . ?
C34 C35 C36 122.1(7) . . ?
C37 C36 C35 115.6(7) . . ?
C37 C36 H36A 108.4 . . ?
C35 C36 H36A 108.4 . . ?
C37 C36 H36B 108.4 . . ?
C35 C36 H36B 108.4 . . ?
H36A C36 H36B 107.4 . . ?
C52 C37 C36 124.6(7) . . ?
C52 C37 C31 121.1(7) . . ?
C36 C37 C31 114.4(7) . . ?
C39 C38 C41 102.3(6) . . ?
C39 C38 C34 106.5(6) . . ?
C41 C38 C34 116.0(7) . . ?
C39 C38 H38 110.5 . . ?
C41 C38 H38 110.5 . . ?
C34 C38 H38 110.5 . . ?
C40 C39 C38 105.2(7) . . ?
C40 C39 C43 117.4(7) . . ?
C38 C39 C43 104.5(7) . . ?
C40 C39 H39 109.8 . . ?
C38 C39 H39 109.8 . . ?
C43 C39 H39 109.8 . . ?
C35 C40 C39 111.6(7) . . ?
C35 C40 C55 126.2(9) . . ?
C39 C40 C55 122.2(8) . . ?
C45 C41 C42 102.2(6) . . ?
C45 C41 C38 108.2(6) . . ?
C42 C41 C38 98.9(7) . . ?
C45 C41 H41 115.2 . . ?
C42 C41 H41 115.2 . . ?
C38 C41 H41 115.2 . . ?
C41 C42 C43 94.0(6) . . ?
C41 C42 C46 114.0(9) . . ?
C43 C42 C46 117.2(7) . . ?
C41 C42 H42 110.2 . . ?
C43 C42 H42 110.2 . . ?
C46 C42 H42 110.2 . . ?
C50 C43 C44 119.3(8) . . ?
C50 C43 C42 119.2(8) . . ?
C44 C43 C42 100.7(7) . . ?
C50 C43 C39 112.8(8) . . ?
C44 C43 C39 104.4(6) . . ?
C42 C43 C39 97.2(6) . . ?
C45 C44 C56 125.5(8) . . ?
C45 C44 C43 107.6(7) . . ?
C56 C44 C43 126.7(8) . . ?
C44 C45 C41 107.2(7) . . ?
C44 C45 H45 126.4 . . ?
C41 C45 H45 126.4 . . ?
C57 C46 C42 110.4(8) . . ?
C57 C46 C47 109.9(9) . . ?
C42 C46 C47 108.8(12) . . ?
C57 C46 H46 109.2 . . ?
C42 C46 H46 109.2 . . ?
C47 C46 H46 109.2 . . ?
C48 C47 C46 107.7(11) . . ?
C48 C47 H47A 110.2 . . ?
C46 C47 H47A 110.2 . . ?
C48 C47 H47B 110.2 . . ?
C46 C47 H47B 110.2 . . ?
H47A C47 H47B 108.5 . . ?
O4 C48 C49 122.9(12) . . ?
O4 C48 C47 120.5(15) . . ?
C49 C48 C47 116.4(12) . . ?
C58 C49 C48 121.1(13) . . ?
C58 C49 C50 122.7(14) . . ?
C48 C49 C50 116.2(10) . . ?
C43 C50 C49 117.0(10) . . ?
C43 C50 H50A 108.0 . . ?
C49 C50 H50A 108.0 . . ?
C43 C50 H50B 108.0 . . ?
C49 C50 H50B 108.0 . . ?
H50A C50 H50B 107.3 . . ?
C33 C51 H51A 109.5 . . ?
C33 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C33 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C37 C52 C53 124.1(8) . . ?
C37 C52 C54 121.8(8) . . ?
C53 C52 C54 114.1(7) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C40 C55 H55A 109.5 . . ?
C40 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C40 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C44 C56 H56A 109.5 . . ?
C44 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C44 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C46 C57 H57A 109.5 . . ?
C46 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C46 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C49 C58 C60 124.7(16) . . ?
C49 C58 C59 121.6(14) . . ?
C60 C58 C59 113.7(13) . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?

_refine_diff_density_max         0.381
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.081

