# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_mo_d8v19464_0m
_database_code_depnum_ccdc_archive 'CCDC 1918890'
loop_
_audit_author_name
_audit_author_address
'Zhengshuai Xu'
;East China Normal University
China
;
_audit_update_record             
;
2019-05-27 deposited with the CCDC.	2020-05-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H34 O4'
_chemical_formula_sum            'C31 H34 O4'
_chemical_formula_weight         470.58

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      triclinic
_space_group_IT_number           2
_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'
'-x, -y, -z'

_cell_length_a                   7.8821(6)
_cell_length_b                   12.0559(11)
_cell_length_c                   14.7116(12)
_cell_angle_alpha                86.518(3)
_cell_angle_beta                 74.563(3)
_cell_angle_gamma                78.674(3)
_cell_volume                     1321.25(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    6547
_cell_measurement_theta_min      4.506
_cell_measurement_theta_max      54.904

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_F_000             504
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.077
_shelx_estimated_absorpt_T_min   0.887
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5313
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\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            12706
_diffrn_reflns_av_unetI/netI     0.0538
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.734
_diffrn_reflns_theta_max         25.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             4894
_reflns_number_gt                3814
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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)+(0.0700P)²+0.9784P] 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
_refine_ls_extinction_coef       0.059(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4894
_refine_ls_number_parameters     358
_refine_ls_number_restraints     80
_refine_ls_R_factor_all          0.0915
_refine_ls_R_factor_gt           0.0741
_refine_ls_wR_factor_ref         0.1973
_refine_ls_wR_factor_gt          0.1818
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.084
_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
O1 O 0.1095(3) 0.4778(2) 0.2860(2) 0.0866(8) Uani 1 1 d . . . . .
O2 O 0.3175(3) 0.4729(2) 0.14926(19) 0.0892(8) Uani 1 1 d D . . . .
O3 O 0.7123(3) 0.4378(2) 0.2271(2) 0.1043(10) Uani 1 1 d . . . . .
O4 O 0.5128(4) 0.32644(18) 0.28773(19) 0.0873(8) Uani 1 1 d D . . . .
C1 C 0.4495(3) 0.6178(2) 0.40951(17) 0.0432(6) Uani 1 1 d . . . . .
H1 H 0.5611 0.5678 0.4187 0.052 Uiso 1 1 calc R U . . .
C2 C 0.3295(4) 0.5432(2) 0.3867(2) 0.0520(7) Uani 1 1 d . . . . .
H2A H 0.3383 0.4711 0.4226 0.062 Uiso 1 1 calc R U . . .
H2B H 0.2028 0.5826 0.4024 0.062 Uiso 1 1 calc R U . . .
C3 C 0.4003(4) 0.5217(2) 0.2804(2) 0.0534(7) Uani 1 1 d . . . . .
C4 C 0.4512(4) 0.6355(2) 0.24043(19) 0.0549(7) Uani 1 1 d . . . . .
H4A H 0.3490 0.6847 0.2222 0.066 Uiso 1 1 calc R U . . .
H4B H 0.5545 0.6229 0.1841 0.066 Uiso 1 1 calc R U . . .
C5 C 0.5007(3) 0.6914(2) 0.31980(17) 0.0460(6) Uani 1 1 d . . . . .
H5 H 0.4242 0.7684 0.3315 0.055 Uiso 1 1 calc R U . . .
C6 C 0.6985(3) 0.7040(2) 0.29450(17) 0.0458(6) Uani 1 1 d . . . . .
H6 H 0.7722 0.6260 0.2864 0.055 Uiso 1 1 calc R U . . .
C7 C 0.7387(3) 0.7571(2) 0.37637(16) 0.0412(6) Uani 1 1 d . . . . .
C8 C 0.8273(3) 0.6907(2) 0.43563(17) 0.0428(6) Uani 1 1 d . . . . .
H8 H 0.8706 0.6125 0.4226 0.051 Uiso 1 1 calc R U . . .
C9 C 0.8541(3) 0.7365(2) 0.51402(17) 0.0420(6) Uani 1 1 d . . . . .
H9 H 0.9130 0.6885 0.5544 0.050 Uiso 1 1 calc R U . . .
C10 C 0.7965(3) 0.8512(2) 0.53471(15) 0.0382(5) Uani 1 1 d . . . . .
C11 C 0.7117(3) 0.9183(2) 0.47326(17) 0.0433(6) Uani 1 1 d . . . . .
H11 H 0.6735 0.9972 0.4844 0.052 Uiso 1 1 calc R U . . .
C12 C 0.6821(3) 0.8719(2) 0.39593(17) 0.0462(6) Uani 1 1 d . . . . .
H12 H 0.6221 0.9194 0.3557 0.055 Uiso 1 1 calc R U . . .
C13 C 0.8253(3) 0.9011(2) 0.61821(16) 0.0414(6) Uani 1 1 d . . . . .
C14 C 0.8256(4) 0.8391(3) 0.70042(19) 0.0614(8) Uani 1 1 d . . . . .
H14 H 0.8085 0.7629 0.7036 0.074 Uiso 1 1 calc R U . . .
C15 C 0.8505(5) 0.8868(3) 0.7783(2) 0.0787(10) Uani 1 1 d . . . . .
H15 H 0.8487 0.8433 0.8345 0.094 Uiso 1 1 calc R U . . .
C16 C 0.8777(4) 0.9962(3) 0.7751(2) 0.0653(8) Uani 1 1 d . . . . .
H16 H 0.8949 1.0282 0.8286 0.078 Uiso 1 1 calc R U . . .
C17 C 0.8798(3) 1.0590(2) 0.69382(19) 0.0524(7) Uani 1 1 d . . . . .
H17 H 0.8998 1.1345 0.6908 0.063 Uiso 1 1 calc R U . . .
C18 C 0.8527(3) 1.0121(2) 0.61635(18) 0.0452(6) Uani 1 1 d . . . . .
H18 H 0.8528 1.0566 0.5608 0.054 Uiso 1 1 calc R U . . .
C19 C 0.7586(4) 0.7682(2) 0.20312(17) 0.0508(7) Uani 1 1 d . . . . .
C20 C 0.9391(5) 0.7430(3) 0.1554(2) 0.0671(8) Uani 1 1 d . . . . .
H20 H 1.0175 0.6877 0.1812 0.080 Uiso 1 1 calc R U . . .
C21 C 1.0073(6) 0.7960(4) 0.0718(3) 0.0896(12) Uani 1 1 d . . . . .
H21 H 1.1312 0.7775 0.0407 0.108 Uiso 1 1 calc R U . . .
C22 C 0.8965(8) 0.8750(4) 0.0339(2) 0.0951(14) Uani 1 1 d . . . . .
H22 H 0.9429 0.9108 -0.0243 0.114 Uiso 1 1 calc R U . . .
C23 C 0.7171(8) 0.9033(3) 0.0797(3) 0.0949(13) Uani 1 1 d . . . . .
H23 H 0.6404 0.9594 0.0535 0.114 Uiso 1 1 calc R U . . .
C24 C 0.6478(5) 0.8494(3) 0.1647(2) 0.0706(9) Uani 1 1 d . . . . .
H24 H 0.5240 0.8688 0.1959 0.085 Uiso 1 1 calc R U . . .
C25 C 0.3570(4) 0.6852(2) 0.49937(19) 0.0534(7) Uani 1 1 d . . . . .
H25A H 0.2515 0.7382 0.4900 0.080 Uiso 1 1 calc R U . . .
H25B H 0.4403 0.7275 0.5143 0.080 Uiso 1 1 calc R U . . .
H25C H 0.3198 0.6333 0.5515 0.080 Uiso 1 1 calc R U . . .
C26 C 0.2570(4) 0.4878(2) 0.2414(2) 0.0619(8) Uani 1 1 d . . . . .
C27 C 0.1894(7) 0.4302(5) 0.1080(3) 0.0869(14) Uani 0.8 1 d D U P A 1
H27A H 0.1874 0.3497 0.1250 0.104 Uiso 0.8 1 calc R U P A 1
H27B H 0.0668 0.4747 0.1310 0.104 Uiso 0.8 1 calc R U P A 1
C28 C 0.2539(13) 0.4436(9) 0.0085(5) 0.098(2) Uani 0.5 1 d D U P A 1
H28A H 0.2185 0.5227 -0.0093 0.146 Uiso 0.5 1 calc R U P A 1
H28B H 0.2025 0.3951 -0.0238 0.146 Uiso 0.5 1 calc R U P A 1
H28C H 0.3848 0.4220 -0.0099 0.146 Uiso 0.5 1 calc R U P A 1
C27' C 0.233(3) 0.4723(16) 0.0703(15) 0.091(2) Uani 0.2 1 d D U P A 2
H27C H 0.1012 0.4818 0.0937 0.109 Uiso 0.2 1 calc R U P A 2
H27D H 0.2630 0.5333 0.0241 0.109 Uiso 0.2 1 calc R U P A 2
C28' C 0.3103(15) 0.3616(9) 0.0288(7) 0.110(2) Uani 0.5 1 d D U P A 2
H28D H 0.4137 0.3677 -0.0245 0.165 Uiso 0.5 1 calc R U P A 2
H28E H 0.2203 0.3331 0.0066 0.165 Uiso 0.5 1 calc R U P A 2
H28F H 0.3489 0.3094 0.0762 0.165 Uiso 0.5 1 calc R U P A 2
C29 C 0.5615(4) 0.4263(3) 0.2604(3) 0.0705(9) Uani 1 1 d . . . . .
C30 C 0.6325(7) 0.2201(4) 0.2806(4) 0.0691(12) Uani 0.7 1 d D U P B 1
H30A H 0.5773 0.1651 0.3260 0.083 Uiso 0.7 1 calc R U P B 1
H30B H 0.7451 0.2287 0.2947 0.083 Uiso 0.7 1 calc R U P B 1
C31 C 0.6696(7) 0.1800(5) 0.1828(4) 0.0829(13) Uani 0.7 1 d D U P B 1
H31A H 0.5569 0.1729 0.1694 0.124 Uiso 0.7 1 calc R U P B 1
H31B H 0.7501 0.1062 0.1758 0.124 Uiso 0.7 1 calc R U P B 1
H31C H 0.7262 0.2344 0.1387 0.124 Uiso 0.7 1 calc R U P B 1
C30' C 0.7133(15) 0.2502(9) 0.2409(9) 0.0697(19) Uani 0.3 1 d D U P B 2
H30C H 0.7547 0.2626 0.1720 0.084 Uiso 0.3 1 calc R U P B 2
H30D H 0.8047 0.2629 0.2720 0.084 Uiso 0.3 1 calc R U P B 2
C31' C 0.6603(16) 0.1371(9) 0.2652(10) 0.079(2) Uani 0.3 1 d D U P B 2
H31D H 0.6068 0.1326 0.3332 0.118 Uiso 0.3 1 calc R U P B 2
H31E H 0.7666 0.0772 0.2470 0.118 Uiso 0.3 1 calc R U P B 2
H31F H 0.5729 0.1275 0.2311 0.118 Uiso 0.3 1 calc R U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C26 1.198(4) . ?
O2 C26 1.323(4) . ?
O2 C27' 1.485(15) . ?
O2 C27 1.490(4) . ?
O3 C29 1.191(4) . ?
O4 C29 1.341(4) . ?
O4 C30 1.425(5) . ?
O4 C30' 1.656(10) . ?
C1 C25 1.525(4) . ?
C1 C2 1.535(3) . ?
C1 C5 1.551(3) . ?
C1 H1 1.0000 . ?
C2 C3 1.533(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C29 1.514(4) . ?
C3 C26 1.526(4) . ?
C3 C4 1.544(4) . ?
C4 C5 1.552(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.540(3) . ?
C5 H5 1.0000 . ?
C6 C19 1.519(4) . ?
C6 C7 1.528(3) . ?
C6 H6 1.0000 . ?
C7 C8 1.381(3) . ?
C7 C12 1.391(3) . ?
C8 C9 1.390(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.394(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.392(3) . ?
C10 C13 1.488(3) . ?
C11 C12 1.390(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.383(4) . ?
C13 C18 1.394(3) . ?
C14 C15 1.388(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.373(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.373(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.385(3) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.379(4) . ?
C19 C20 1.390(4) . ?
C20 C21 1.378(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.359(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.379(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.400(5) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C27 C28 1.427(9) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C27' C28' 1.451(16) . ?
C27' H27C 0.9900 . ?
C27' H27D 0.9900 . ?
C28' H28D 0.9800 . ?
C28' H28E 0.9800 . ?
C28' H28F 0.9800 . ?
C30 C31 1.480(6) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C30' C31' 1.500(13) . ?
C30' H30C 0.9900 . ?
C30' H30D 0.9900 . ?
C31' H31D 0.9800 . ?
C31' H31E 0.9800 . ?
C31' H31F 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
C26 O2 C27' 134.9(10) . . ?
C26 O2 C27 112.6(3) . . ?
C29 O4 C30 125.2(3) . . ?
C29 O4 C30' 94.8(5) . . ?
C25 C1 C2 111.7(2) . . ?
C25 C1 C5 114.4(2) . . ?
C2 C1 C5 105.13(19) . . ?
C25 C1 H1 108.5 . . ?
C2 C1 H1 108.5 . . ?
C5 C1 H1 108.5 . . ?
C3 C2 C1 105.1(2) . . ?
C3 C2 H2A 110.7 . . ?
C1 C2 H2A 110.7 . . ?
C3 C2 H2B 110.7 . . ?
C1 C2 H2B 110.7 . . ?
H2A C2 H2B 108.8 . . ?
C29 C3 C26 107.7(2) . . ?
C29 C3 C2 110.6(2) . . ?
C26 C3 C2 110.5(2) . . ?
C29 C3 C4 111.6(3) . . ?
C26 C3 C4 113.3(2) . . ?
C2 C3 C4 103.3(2) . . ?
C3 C4 C5 106.7(2) . . ?
C3 C4 H4A 110.4 . . ?
C5 C4 H4A 110.4 . . ?
C3 C4 H4B 110.4 . . ?
C5 C4 H4B 110.4 . . ?
H4A C4 H4B 108.6 . . ?
C6 C5 C1 112.62(19) . . ?
C6 C5 C4 113.0(2) . . ?
C1 C5 C4 106.13(19) . . ?
C6 C5 H5 108.3 . . ?
C1 C5 H5 108.3 . . ?
C4 C5 H5 108.3 . . ?
C19 C6 C7 110.80(19) . . ?
C19 C6 C5 114.6(2) . . ?
C7 C6 C5 110.24(19) . . ?
C19 C6 H6 106.9 . . ?
C7 C6 H6 106.9 . . ?
C5 C6 H6 106.9 . . ?
C8 C7 C12 117.9(2) . . ?
C8 C7 C6 120.5(2) . . ?
C12 C7 C6 121.6(2) . . ?
C7 C8 C9 121.1(2) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C8 C9 C10 121.5(2) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 H9 119.3 . . ?
C11 C10 C9 117.2(2) . . ?
C11 C10 C13 120.9(2) . . ?
C9 C10 C13 121.9(2) . . ?
C12 C11 C10 121.2(2) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C11 C12 C7 121.2(2) . . ?
C11 C12 H12 119.4 . . ?
C7 C12 H12 119.4 . . ?
C14 C13 C18 117.7(2) . . ?
C14 C13 C10 121.2(2) . . ?
C18 C13 C10 121.2(2) . . ?
C13 C14 C15 120.7(3) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C16 C15 C14 120.8(3) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C15 C16 C17 119.5(2) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C16 C17 C18 119.9(2) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C13 121.4(2) . . ?
C17 C18 H18 119.3 . . ?
C13 C18 H18 119.3 . . ?
C24 C19 C20 118.0(3) . . ?
C24 C19 C6 124.8(3) . . ?
C20 C19 C6 117.2(3) . . ?
C21 C20 C19 121.8(4) . . ?
C21 C20 H20 119.1 . . ?
C19 C20 H20 119.1 . . ?
C22 C21 C20 119.8(4) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C21 C22 C23 120.2(4) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C22 C23 C24 120.1(4) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C19 C24 C23 120.2(4) . . ?
C19 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C1 C25 H25A 109.5 . . ?
C1 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C1 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O1 C26 O2 124.0(3) . . ?
O1 C26 C3 126.0(3) . . ?
O2 C26 C3 110.0(3) . . ?
C28 C27 O2 105.3(5) . . ?
C28 C27 H27A 110.7 . . ?
O2 C27 H27A 110.7 . . ?
C28 C27 H27B 110.7 . . ?
O2 C27 H27B 110.7 . . ?
H27A C27 H27B 108.8 . . ?
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 . . ?
C28' C27' O2 103.5(12) . . ?
C28' C27' H27C 111.1 . . ?
O2 C27' H27C 111.1 . . ?
C28' C27' H27D 111.1 . . ?
O2 C27' H27D 111.1 . . ?
H27C C27' H27D 109.0 . . ?
C27' C28' H28D 109.5 . . ?
C27' C28' H28E 109.5 . . ?
H28D C28' H28E 109.5 . . ?
C27' C28' H28F 109.5 . . ?
H28D C28' H28F 109.5 . . ?
H28E C28' H28F 109.5 . . ?
O3 C29 O4 124.1(3) . . ?
O3 C29 C3 124.9(3) . . ?
O4 C29 C3 110.9(3) . . ?
O4 C30 C31 107.4(4) . . ?
O4 C30 H30A 110.2 . . ?
C31 C30 H30A 110.2 . . ?
O4 C30 H30B 110.2 . . ?
C31 C30 H30B 110.2 . . ?
H30A C30 H30B 108.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C31' C30' O4 96.1(8) . . ?
C31' C30' H30C 112.5 . . ?
O4 C30' H30C 112.5 . . ?
C31' C30' H30D 112.5 . . ?
O4 C30' H30D 112.5 . . ?
H30C C30' H30D 110.1 . . ?
C30' C31' H31D 109.5 . . ?
C30' C31' H31E 109.5 . . ?
H31D C31' H31E 109.5 . . ?
C30' C31' H31F 109.5 . . ?
H31D C31' H31F 109.5 . . ?
H31E C31' H31F 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
C25 C1 C2 C3 157.1(2) . . . . ?
C5 C1 C2 C3 32.5(3) . . . . ?
C1 C2 C3 C29 82.0(3) . . . . ?
C1 C2 C3 C26 -158.9(2) . . . . ?
C1 C2 C3 C4 -37.5(3) . . . . ?
C29 C3 C4 C5 -90.7(3) . . . . ?
C26 C3 C4 C5 147.6(2) . . . . ?
C2 C3 C4 C5 28.2(3) . . . . ?
C25 C1 C5 C6 98.4(2) . . . . ?
C2 C1 C5 C6 -138.7(2) . . . . ?
C25 C1 C5 C4 -137.4(2) . . . . ?
C2 C1 C5 C4 -14.5(3) . . . . ?
C3 C4 C5 C6 115.4(2) . . . . ?
C3 C4 C5 C1 -8.5(3) . . . . ?
C1 C5 C6 C19 175.7(2) . . . . ?
C4 C5 C6 C19 55.4(3) . . . . ?
C1 C5 C6 C7 -58.5(3) . . . . ?
C4 C5 C6 C7 -178.8(2) . . . . ?
C19 C6 C7 C8 -129.9(2) . . . . ?
C5 C6 C7 C8 102.2(3) . . . . ?
C19 C6 C7 C12 52.6(3) . . . . ?
C5 C6 C7 C12 -75.3(3) . . . . ?
C12 C7 C8 C9 2.0(3) . . . . ?
C6 C7 C8 C9 -175.6(2) . . . . ?
C7 C8 C9 C10 -1.5(3) . . . . ?
C8 C9 C10 C11 -0.3(3) . . . . ?
C8 C9 C10 C13 -179.7(2) . . . . ?
C9 C10 C11 C12 1.6(3) . . . . ?
C13 C10 C11 C12 -179.0(2) . . . . ?
C10 C11 C12 C7 -1.1(4) . . . . ?
C8 C7 C12 C11 -0.7(3) . . . . ?
C6 C7 C12 C11 176.9(2) . . . . ?
C11 C10 C13 C14 148.4(3) . . . . ?
C9 C10 C13 C14 -32.2(3) . . . . ?
C11 C10 C13 C18 -31.5(3) . . . . ?
C9 C10 C13 C18 147.9(2) . . . . ?
C18 C13 C14 C15 0.7(4) . . . . ?
C10 C13 C14 C15 -179.3(3) . . . . ?
C13 C14 C15 C16 -0.8(6) . . . . ?
C14 C15 C16 C17 0.1(6) . . . . ?
C15 C16 C17 C18 0.7(5) . . . . ?
C16 C17 C18 C13 -0.8(4) . . . . ?
C14 C13 C18 C17 0.2(4) . . . . ?
C10 C13 C18 C17 -179.9(2) . . . . ?
C7 C6 C19 C24 -98.2(3) . . . . ?
C5 C6 C19 C24 27.3(3) . . . . ?
C7 C6 C19 C20 81.4(3) . . . . ?
C5 C6 C19 C20 -153.0(2) . . . . ?
C24 C19 C20 C21 -0.5(4) . . . . ?
C6 C19 C20 C21 179.8(3) . . . . ?
C19 C20 C21 C22 -0.3(5) . . . . ?
C20 C21 C22 C23 1.0(5) . . . . ?
C21 C22 C23 C24 -1.0(6) . . . . ?
C20 C19 C24 C23 0.5(4) . . . . ?
C6 C19 C24 C23 -179.8(3) . . . . ?
C22 C23 C24 C19 0.3(5) . . . . ?
C27' O2 C26 O1 19.5(12) . . . . ?
C27 O2 C26 O1 -6.1(5) . . . . ?
C27' O2 C26 C3 -159.2(11) . . . . ?
C27 O2 C26 C3 175.2(3) . . . . ?
C29 C3 C26 O1 120.3(3) . . . . ?
C2 C3 C26 O1 -0.6(4) . . . . ?
C4 C3 C26 O1 -115.9(3) . . . . ?
C29 C3 C26 O2 -61.0(3) . . . . ?
C2 C3 C26 O2 178.1(2) . . . . ?
C4 C3 C26 O2 62.8(3) . . . . ?
C26 O2 C27 C28 167.1(6) . . . . ?
C27' O2 C27 C28 24.0(16) . . . . ?
C26 O2 C27' C28' -122.8(11) . . . . ?
C27 O2 C27' C28' -71.1(15) . . . . ?
C30 O4 C29 O3 -0.4(6) . . . . ?
C30' O4 C29 O3 -9.2(6) . . . . ?
C30 O4 C29 C3 -178.7(3) . . . . ?
C30' O4 C29 C3 172.5(5) . . . . ?
C26 C3 C29 O3 132.3(4) . . . . ?
C2 C3 C29 O3 -106.9(4) . . . . ?
C4 C3 C29 O3 7.5(4) . . . . ?
C26 C3 C29 O4 -49.4(3) . . . . ?
C2 C3 C29 O4 71.4(3) . . . . ?
C4 C3 C29 O4 -174.3(2) . . . . ?
C29 O4 C30 C31 -82.2(5) . . . . ?
C30' O4 C30 C31 -65.2(10) . . . . ?
C29 O4 C30' C31' -176.7(8) . . . . ?
C30 O4 C30' C31' 17.2(8) . . . . ?

_refine_diff_density_max         0.393
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.042

_shelxl_version_number           2013-4

