# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_exp_5337
_database_code_depnum_ccdc_archive 'CCDC 1855535'
loop_
_audit_author_name
_audit_author_address
'Bin li'
;Peking University
China
;
_audit_update_record             
;
2018-07-12 deposited with the CCDC.	2020-02-04 downloaded from the CCDC.
;
_audit_creation_date             2018-03-05
_audit_creation_method           
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C28 H44 O2, C H4 O'
_chemical_formula_sum            'C29 H48 O3'
_chemical_formula_weight         444.67
_chemical_absolute_configuration unk
_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 0.0181 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      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_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 'x+1/2, -y+1/2, -z'
4 '-x, y+1/2, -z+1/2'

_cell_length_a                   7.57494(8)
_cell_length_b                   18.2337(2)
_cell_length_c                   19.1563(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2645.85(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4390
_cell_measurement_temperature    106.10(14)
_cell_measurement_theta_max      70.9680
_cell_measurement_theta_min      3.3460
_exptl_absorpt_coefficient_mu    0.537
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98263
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.116
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.14
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            9215
_diffrn_reflns_theta_full        71.11
_diffrn_reflns_theta_max         71.11
_diffrn_reflns_theta_min         4.85
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      106.10(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0971
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9985
_diffrn_measured_fraction_theta_max 0.9744
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -27.00   63.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7919    0.0000 -120.0000 90

#__ type_ start__ end____ width___ exp.time_
  2 omega   77.00  102.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7919    0.0000 -120.0000 25

#__ type_ start__ end____ width___ exp.time_
  3 omega   39.00  109.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000 -120.0000 70

#__ type_ start__ end____ width___ exp.time_
  4 omega   53.00   89.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -60.0000 36

#__ type_ start__ end____ width___ exp.time_
  5 omega   58.00   86.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   30.0000 28

#__ type_ start__ end____ width___ exp.time_
  6 omega   56.00   90.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   60.0000 34

#__ type_ start__ end____ width___ exp.time_
  7 omega   45.00  107.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000   90.0000 62

#__ type_ start__ end____ width___ exp.time_
  8 omega   44.00   88.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000    0.0000 44

#__ type_ start__ end____ width___ exp.time_
  9 omega   44.00   82.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -90.0000 38

#__ type_ start__ end____ width___ exp.time_
 10 omega   51.00   84.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -150.0000 33

#__ type_ start__ end____ width___ exp.time_
 11 omega   44.00  132.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000  -60.0000 88

#__ type_ start__ end____ width___ exp.time_
 12 omega    3.00   76.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7919  -99.0000   60.0000 73

#__ type_ start__ end____ width___ exp.time_
 13 omega    2.00   59.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7919  -99.0000    0.0000 57

#__ type_ start__ end____ width___ exp.time_
 14 omega    4.00   72.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7919  -99.0000  -60.0000 68
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0544651000
_diffrn_orient_matrix_UB_12      0.0362747000
_diffrn_orient_matrix_UB_13      -0.0693818000
_diffrn_orient_matrix_UB_21      0.0522836000
_diffrn_orient_matrix_UB_22      -0.0755816000
_diffrn_orient_matrix_UB_23      -0.0293636000
_diffrn_orient_matrix_UB_31      -0.1887764000
_diffrn_orient_matrix_UB_32      -0.0104804000
_diffrn_orient_matrix_UB_33      -0.0282069000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                4697
_reflns_number_total             4994
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    
'A short history of SHELX (Sheldrick, 2007)/Bruker'
_refine_diff_density_max         0.253
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.1(2)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4994
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0416
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0623P)²+0.3424P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1055
_refine_ls_wR_factor_ref         0.1090
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O -0.06198(17) -0.03424(7) -0.19668(7) 0.0258(3) Uani 1 1 d . . .
O2 O -0.42481(19) -0.17455(7) -0.03510(7) 0.0288(3) Uani 1 1 d . . .
H2 H -0.3366 -0.1826 -0.0115 0.043 Uiso 1 1 calc R . .
C14 C -0.3981(2) -0.13817(9) -0.38784(8) 0.0170(3) Uani 1 1 d . . .
H14 H -0.4042 -0.1917 -0.3836 0.020 Uiso 1 1 calc R . .
C7 C -0.2257(2) -0.08123(9) -0.29123(9) 0.0211(3) Uani 1 1 d . . .
H7 H -0.1365 -0.0708 -0.3231 0.025 Uiso 1 1 calc R . .
C9 C -0.5351(2) -0.12426(8) -0.26707(8) 0.0169(3) Uani 1 1 d . . .
H9 H -0.5297 -0.1764 -0.2547 0.020 Uiso 1 1 calc R . .
C11 C -0.7143(2) -0.11313(10) -0.30462(8) 0.0202(3) Uani 1 1 d . . .
H11A H -0.8062 -0.1360 -0.2769 0.024 Uiso 1 1 calc R . .
H11B H -0.7394 -0.0610 -0.3066 0.024 Uiso 1 1 calc R . .
C17 C -0.5447(2) -0.15291(9) -0.49617(8) 0.0174(3) Uani 1 1 d . . .
H17 H -0.5635 -0.2056 -0.4893 0.021 Uiso 1 1 calc R . .
C16 C -0.3442(2) -0.14174(10) -0.51173(9) 0.0204(3) Uani 1 1 d . . .
H16A H -0.2940 -0.1860 -0.5315 0.024 Uiso 1 1 calc R . .
H16B H -0.3276 -0.1019 -0.5447 0.024 Uiso 1 1 calc R . .
C12 C -0.7234(2) -0.14438(10) -0.37922(8) 0.0192(3) Uani 1 1 d . . .
H12A H -0.7172 -0.1975 -0.3773 0.023 Uiso 1 1 calc R . .
H12B H -0.8353 -0.1310 -0.4003 0.023 Uiso 1 1 calc R . .
C10 C -0.5231(2) -0.08142(9) -0.19703(8) 0.0180(3) Uani 1 1 d . . .
C13 C -0.5720(2) -0.11521(9) -0.42439(8) 0.0168(3) Uani 1 1 d . . .
O3 O -0.64214(19) -0.29024(8) -0.04487(8) 0.0345(3) Uani 1 1 d . . .
H3A H -0.5839 -0.2537 -0.0352 0.052 Uiso 1 1 calc R . .
C24 C -0.5813(2) -0.18259(11) -0.80550(9) 0.0262(4) Uani 1 1 d . . .
H24 H -0.7051 -0.1891 -0.7919 0.031 Uiso 1 1 calc R . .
C18 C -0.5816(2) -0.03135(9) -0.43243(9) 0.0210(3) Uani 1 1 d . . .
H18A H -0.4958 -0.0156 -0.4661 0.032 Uiso 1 1 calc R . .
H18B H -0.5576 -0.0085 -0.3883 0.032 Uiso 1 1 calc R . .
H18C H -0.6975 -0.0176 -0.4479 0.032 Uiso 1 1 calc R . .
C2 C -0.6328(2) -0.08365(10) -0.07066(9) 0.0261(4) Uani 1 1 d . . .
H2A H -0.6568 -0.0314 -0.0706 0.031 Uiso 1 1 calc R . .
H2B H -0.7173 -0.1071 -0.0399 0.031 Uiso 1 1 calc R . .
C3 C -0.4475(3) -0.09688(10) -0.04305(9) 0.0249(4) Uani 1 1 d . . .
H3 H -0.4355 -0.0733 0.0027 0.030 Uiso 1 1 calc R . .
C15 C -0.2541(2) -0.12344(9) -0.44157(8) 0.0208(3) Uani 1 1 d . . .
H15A H -0.1525 -0.1547 -0.4337 0.025 Uiso 1 1 calc R . .
H15B H -0.2167 -0.0726 -0.4402 0.025 Uiso 1 1 calc R . .
C19 C -0.5571(3) 0.00109(9) -0.20817(9) 0.0239(4) Uani 1 1 d . . .
H19A H -0.6812 0.0092 -0.2147 0.036 Uiso 1 1 calc R . .
H19B H -0.4940 0.0175 -0.2487 0.036 Uiso 1 1 calc R . .
H19C H -0.5174 0.0279 -0.1680 0.036 Uiso 1 1 calc R . .
C8 C -0.3773(2) -0.11016(9) -0.31462(9) 0.0173(3) Uani 1 1 d . . .
C5 C -0.3346(2) -0.09434(9) -0.16719(8) 0.0191(3) Uani 1 1 d . . .
H5 H -0.3181 -0.1476 -0.1651 0.023 Uiso 1 1 calc R . .
C20 C -0.6592(2) -0.12942(8) -0.55898(8) 0.0179(3) Uani 1 1 d . . .
H20 H -0.6356 -0.0776 -0.5689 0.021 Uiso 1 1 calc R . .
C21 C -0.6036(2) -0.17412(9) -0.62167(8) 0.0204(3) Uani 1 1 d . . .
H21 H -0.6225 -0.2245 -0.6197 0.025 Uiso 1 1 calc R . .
C6 C -0.1958(2) -0.06539(9) -0.21688(9) 0.0199(3) Uani 1 1 d . . .
C4 C -0.3089(2) -0.06567(10) -0.09254(9) 0.0232(4) Uani 1 1 d . . .
H4A H -0.1922 -0.0791 -0.0761 0.028 Uiso 1 1 calc R . .
H4B H -0.3167 -0.0126 -0.0926 0.028 Uiso 1 1 calc R . .
C27 C -0.2705(3) -0.18054(11) -0.75171(10) 0.0279(4) Uani 1 1 d . . .
H27A H -0.2517 -0.1297 -0.7626 0.042 Uiso 1 1 calc R . .
H27B H -0.2308 -0.2103 -0.7900 0.042 Uiso 1 1 calc R . .
H27C H -0.2055 -0.1931 -0.7104 0.042 Uiso 1 1 calc R . .
C22 C -0.5305(2) -0.14780(9) -0.67896(9) 0.0209(3) Uani 1 1 d . . .
H22 H -0.5167 -0.0972 -0.6824 0.025 Uiso 1 1 calc R . .
C23 C -0.4678(2) -0.19406(9) -0.73923(9) 0.0226(4) Uani 1 1 d . . .
H23 H -0.4810 -0.2455 -0.7253 0.027 Uiso 1 1 calc R . .
C28 C -0.8579(2) -0.13853(10) -0.54589(9) 0.0220(3) Uani 1 1 d . . .
H28A H -0.8960 -0.1033 -0.5118 0.033 Uiso 1 1 calc R . .
H28B H -0.8809 -0.1871 -0.5289 0.033 Uiso 1 1 calc R . .
H28C H -0.9210 -0.1309 -0.5887 0.033 Uiso 1 1 calc R . .
C1 C -0.6570(2) -0.11353(10) -0.14483(8) 0.0216(3) Uani 1 1 d . . .
H1A H -0.7755 -0.1023 -0.1607 0.026 Uiso 1 1 calc R . .
H1B H -0.6446 -0.1665 -0.1440 0.026 Uiso 1 1 calc R . .
C26 C -0.5638(3) -0.10527(12) -0.83638(10) 0.0352(5) Uani 1 1 d . . .
H26A H -0.5897 -0.0696 -0.8010 0.053 Uiso 1 1 calc R . .
H26B H -0.6453 -0.0997 -0.8744 0.053 Uiso 1 1 calc R . .
H26C H -0.4455 -0.0981 -0.8531 0.053 Uiso 1 1 calc R . .
C29 C -0.5326(3) -0.34284(12) -0.07596(13) 0.0415(5) Uani 1 1 d . . .
H29A H -0.4494 -0.3606 -0.0421 0.062 Uiso 1 1 calc R . .
H29B H -0.4702 -0.3210 -0.1143 0.062 Uiso 1 1 calc R . .
H29C H -0.6031 -0.3829 -0.0927 0.062 Uiso 1 1 calc R . .
C25 C -0.5403(3) -0.24041(12) -0.86126(10) 0.0345(4) Uani 1 1 d . . .
H25A H -0.6277 -0.2381 -0.8975 0.052 Uiso 1 1 calc R . .
H25B H -0.5417 -0.2883 -0.8404 0.052 Uiso 1 1 calc R . .
H25C H -0.4258 -0.2311 -0.8808 0.052 Uiso 1 1 calc R . .


_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 C6 1.225(2) . ?
O2 H2 0.8200 . ?
O2 C3 1.435(2) . ?
C14 H14 0.9800 . ?
C14 C13 1.550(2) . ?
C14 C15 1.523(2) . ?
C14 C8 1.501(2) . ?
C7 H7 0.9300 . ?
C7 C8 1.340(2) . ?
C7 C6 1.471(2) . ?
C9 H9 0.9800 . ?
C9 C11 1.550(2) . ?
C9 C10 1.555(2) . ?
C9 C8 1.524(2) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.540(2) . ?
C17 H17 0.9800 . ?
C17 C16 1.561(2) . ?
C17 C13 1.551(2) . ?
C17 C20 1.544(2) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C15 1.544(2) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.532(2) . ?
C10 C19 1.541(2) . ?
C10 C5 1.555(2) . ?
C10 C1 1.540(2) . ?
C13 C18 1.539(2) . ?
O3 H3A 0.8200 . ?
O3 C29 1.401(3) . ?
C24 H24 0.9800 . ?
C24 C23 1.547(2) . ?
C24 C26 1.535(3) . ?
C24 C25 1.533(3) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.519(3) . ?
C2 C1 1.533(2) . ?
C3 H3 0.9800 . ?
C3 C4 1.525(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C5 H5 0.9800 . ?
C5 C6 1.514(2) . ?
C5 C4 1.535(2) . ?
C20 H20 0.9800 . ?
C20 C21 1.511(2) . ?
C20 C28 1.535(2) . ?
C21 H21 0.9300 . ?
C21 C22 1.319(2) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C27 C23 1.533(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.507(2) . ?
C23 H23 0.9800 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 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
C3 O2 H2 109.5 . . ?
C13 C14 H14 105.4 . . ?
C15 C14 H14 105.4 . . ?
C15 C14 C13 104.81(13) . . ?
C8 C14 H14 105.4 . . ?
C8 C14 C13 114.80(13) . . ?
C8 C14 C15 119.76(14) . . ?
C8 C7 H7 118.9 . . ?
C8 C7 C6 122.21(15) . . ?
C6 C7 H7 118.9 . . ?
C11 C9 H9 106.0 . . ?
C11 C9 C10 112.69(13) . . ?
C10 C9 H9 106.0 . . ?
C8 C9 H9 106.0 . . ?
C8 C9 C11 112.79(13) . . ?
C8 C9 C10 112.64(13) . . ?
C9 C11 H11A 108.5 . . ?
C9 C11 H11B 108.5 . . ?
H11A C11 H11B 107.5 . . ?
C12 C11 C9 114.91(13) . . ?
C12 C11 H11A 108.5 . . ?
C12 C11 H11B 108.5 . . ?
C16 C17 H17 107.2 . . ?
C13 C17 H17 107.2 . . ?
C13 C17 C16 103.96(13) . . ?
C20 C17 H17 107.2 . . ?
C20 C17 C16 111.21(13) . . ?
C20 C17 C13 119.53(13) . . ?
C17 C16 H16A 110.3 . . ?
C17 C16 H16B 110.3 . . ?
H16A C16 H16B 108.6 . . ?
C15 C16 C17 106.96(13) . . ?
C15 C16 H16A 110.3 . . ?
C15 C16 H16B 110.3 . . ?
C11 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C13 C12 C11 111.24(13) . . ?
C13 C12 H12A 109.4 . . ?
C13 C12 H12B 109.4 . . ?
C9 C10 C5 107.14(12) . . ?
C19 C10 C9 111.16(13) . . ?
C19 C10 C5 110.64(14) . . ?
C1 C10 C9 109.31(13) . . ?
C1 C10 C19 110.52(14) . . ?
C1 C10 C5 107.95(13) . . ?
C14 C13 C17 99.64(12) . . ?
C12 C13 C14 106.71(12) . . ?
C12 C13 C17 116.54(13) . . ?
C12 C13 C18 111.47(14) . . ?
C18 C13 C14 110.74(13) . . ?
C18 C13 C17 110.97(13) . . ?
C29 O3 H3A 109.5 . . ?
C23 C24 H24 107.2 . . ?
C26 C24 H24 107.2 . . ?
C26 C24 C23 113.10(16) . . ?
C25 C24 H24 107.2 . . ?
C25 C24 C23 111.47(16) . . ?
C25 C24 C26 110.22(16) . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
H2A C2 H2B 107.9 . . ?
C3 C2 H2A 109.2 . . ?
C3 C2 H2B 109.2 . . ?
C3 C2 C1 112.15(14) . . ?
C1 C2 H2A 109.2 . . ?
C1 C2 H2B 109.2 . . ?
O2 C3 C2 107.73(15) . . ?
O2 C3 H3 109.1 . . ?
O2 C3 C4 110.59(15) . . ?
C2 C3 H3 109.1 . . ?
C2 C3 C4 111.12(14) . . ?
C4 C3 H3 109.1 . . ?
C14 C15 C16 103.53(13) . . ?
C14 C15 H15A 111.1 . . ?
C14 C15 H15B 111.1 . . ?
C16 C15 H15A 111.1 . . ?
C16 C15 H15B 111.1 . . ?
H15A C15 H15B 109.0 . . ?
C10 C19 H19A 109.5 . . ?
C10 C19 H19B 109.5 . . ?
C10 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C14 C8 C9 114.76(13) . . ?
C7 C8 C14 122.41(15) . . ?
C7 C8 C9 122.54(15) . . ?
C10 C5 H5 106.4 . . ?
C6 C5 C10 110.70(13) . . ?
C6 C5 H5 106.4 . . ?
C6 C5 C4 112.27(14) . . ?
C4 C5 C10 114.03(13) . . ?
C4 C5 H5 106.4 . . ?
C17 C20 H20 108.4 . . ?
C21 C20 C17 108.24(13) . . ?
C21 C20 H20 108.4 . . ?
C21 C20 C28 110.18(14) . . ?
C28 C20 C17 113.18(13) . . ?
C28 C20 H20 108.4 . . ?
C20 C21 H21 117.2 . . ?
C22 C21 C20 125.57(15) . . ?
C22 C21 H21 117.2 . . ?
O1 C6 C7 121.65(16) . . ?
O1 C6 C5 122.56(15) . . ?
C7 C6 C5 115.68(14) . . ?
C3 C4 C5 111.40(14) . . ?
C3 C4 H4A 109.3 . . ?
C3 C4 H4B 109.3 . . ?
C5 C4 H4A 109.3 . . ?
C5 C4 H4B 109.3 . . ?
H4A C4 H4B 108.0 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
C21 C22 H22 117.8 . . ?
C21 C22 C23 124.47(15) . . ?
C23 C22 H22 117.8 . . ?
C24 C23 H23 107.2 . . ?
C27 C23 C24 113.08(14) . . ?
C27 C23 H23 107.2 . . ?
C22 C23 C24 112.20(15) . . ?
C22 C23 C27 109.67(15) . . ?
C22 C23 H23 107.2 . . ?
C20 C28 H28A 109.5 . . ?
C20 C28 H28B 109.5 . . ?
C20 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C10 C1 H1A 109.0 . . ?
C10 C1 H1B 109.0 . . ?
C2 C1 C10 112.83(14) . . ?
C2 C1 H1A 109.0 . . ?
C2 C1 H1B 109.0 . . ?
H1A C1 H1B 107.8 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O3 C29 H29A 109.5 . . ?
O3 C29 H29B 109.5 . . ?
O3 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 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
O2 C3 C4 C5 66.29(18) . . . . ?
C9 C11 C12 C13 -53.66(19) . . . . ?
C9 C10 C5 C6 61.17(17) . . . . ?
C9 C10 C5 C4 -171.08(13) . . . . ?
C9 C10 C1 C2 170.14(13) . . . . ?
C11 C9 C10 C19 -56.24(18) . . . . ?
C11 C9 C10 C5 -177.23(13) . . . . ?
C11 C9 C10 C1 66.03(17) . . . . ?
C11 C9 C8 C14 -39.80(18) . . . . ?
C11 C9 C8 C7 146.16(16) . . . . ?
C11 C12 C13 C14 58.88(17) . . . . ?
C11 C12 C13 C17 169.08(14) . . . . ?
C11 C12 C13 C18 -62.14(17) . . . . ?
C17 C16 C15 C14 9.69(17) . . . . ?
C17 C20 C21 C22 -115.38(19) . . . . ?
C16 C17 C13 C14 -38.76(14) . . . . ?
C16 C17 C13 C12 -153.01(13) . . . . ?
C16 C17 C13 C18 77.97(16) . . . . ?
C16 C17 C20 C21 58.25(17) . . . . ?
C16 C17 C20 C28 -179.32(14) . . . . ?
C10 C9 C11 C12 171.04(14) . . . . ?
C10 C9 C8 C14 -168.76(13) . . . . ?
C10 C9 C8 C7 17.2(2) . . . . ?
C10 C5 C6 O1 141.28(16) . . . . ?
C10 C5 C6 C7 -42.56(19) . . . . ?
C10 C5 C4 C3 54.38(19) . . . . ?
C13 C14 C15 C16 -34.95(16) . . . . ?
C13 C14 C8 C7 -135.66(16) . . . . ?
C13 C14 C8 C9 50.30(18) . . . . ?
C13 C17 C16 C15 18.73(17) . . . . ?
C13 C17 C20 C21 179.40(13) . . . . ?
C13 C17 C20 C28 -58.17(19) . . . . ?
C2 C3 C4 C5 -53.31(19) . . . . ?
C3 C2 C1 C10 -56.7(2) . . . . ?
C15 C14 C13 C17 46.24(15) . . . . ?
C15 C14 C13 C12 167.86(13) . . . . ?
C15 C14 C13 C18 -70.66(16) . . . . ?
C15 C14 C8 C7 -9.6(2) . . . . ?
C15 C14 C8 C9 176.35(14) . . . . ?
C19 C10 C5 C6 -60.16(17) . . . . ?
C19 C10 C5 C4 67.59(17) . . . . ?
C19 C10 C1 C2 -67.20(18) . . . . ?
C8 C14 C13 C17 179.70(13) . . . . ?
C8 C14 C13 C12 -58.69(17) . . . . ?
C8 C14 C13 C18 62.79(17) . . . . ?
C8 C14 C15 C16 -165.56(14) . . . . ?
C8 C7 C6 O1 -174.77(16) . . . . ?
C8 C7 C6 C5 9.0(2) . . . . ?
C8 C9 C11 C12 42.11(19) . . . . ?
C8 C9 C10 C19 72.77(17) . . . . ?
C8 C9 C10 C5 -48.22(16) . . . . ?
C8 C9 C10 C1 -164.96(13) . . . . ?
C5 C10 C1 C2 53.92(18) . . . . ?
C20 C17 C16 C15 148.62(13) . . . . ?
C20 C17 C13 C14 -163.46(13) . . . . ?
C20 C17 C13 C12 82.28(18) . . . . ?
C20 C17 C13 C18 -46.73(19) . . . . ?
C20 C21 C22 C23 176.74(16) . . . . ?
C21 C22 C23 C24 111.9(2) . . . . ?
C21 C22 C23 C27 -121.58(19) . . . . ?
C6 C7 C8 C14 -169.42(15) . . . . ?
C6 C7 C8 C9 4.2(3) . . . . ?
C6 C5 C4 C3 -178.68(14) . . . . ?
C4 C5 C6 O1 12.6(2) . . . . ?
C4 C5 C6 C7 -171.27(14) . . . . ?
C28 C20 C21 C22 120.38(18) . . . . ?
C1 C10 C5 C6 178.80(13) . . . . ?
C1 C10 C5 C4 -53.45(18) . . . . ?
C1 C2 C3 O2 -66.42(18) . . . . ?
C1 C2 C3 C4 54.9(2) . . . . ?
C26 C24 C23 C27 -58.2(2) . . . . ?
C26 C24 C23 C22 66.5(2) . . . . ?
C25 C24 C23 C27 66.7(2) . . . . ?
C25 C24 C23 C22 -168.66(15) . . . . ?

